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 1pkk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MILSDKDIID YVTSKRIIIK PFNKDFVGPC SYDVTLGDEF IIYDDEVYDL DATA SEQUENCE SKELNYKRIK IKNSILVCPL NYNLTEEKIN YFKEKYNVDY VVEGGVLGTT DATA SEQUENCE NEYIELPNDI SAQYQGRSSL GRVFLTSHQT AGWIDAGFKG KITLEIVAFD DATA SEQUENCE KPVILYKNQR IGQLIFSKLL SPADVGYSER KT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 I N 2.879 123.485 120.570 0.061 0.000 2.396 2 I HA 0.315 4.485 4.170 0.000 0.000 0.292 2 I C -0.462 175.688 176.117 0.055 0.000 0.999 2 I CA -0.940 60.406 61.300 0.076 0.000 1.310 2 I CB 1.152 39.195 38.000 0.071 0.000 1.404 2 I HN 0.462 nan 8.210 nan 0.000 0.496 3 L N 5.709 126.966 121.223 0.058 0.000 2.410 3 L HA 0.094 4.434 4.340 0.000 0.000 0.273 3 L C 0.775 177.676 176.870 0.051 0.000 1.152 3 L CA 0.644 55.488 54.840 0.007 0.000 0.855 3 L CB 0.755 42.759 42.059 -0.090 0.000 1.129 3 L HN 0.738 nan 8.230 nan 0.000 0.463 4 S N 0.872 116.594 115.700 0.037 0.000 2.671 4 S HA 0.231 4.701 4.470 0.000 0.000 0.272 4 S C 0.893 175.535 174.600 0.070 0.000 1.174 4 S CA -0.058 58.174 58.200 0.055 0.000 1.004 4 S CB 0.717 63.944 63.200 0.045 0.000 1.077 4 S HN 0.674 nan 8.310 nan 0.000 0.553 5 D N 0.400 120.849 120.400 0.082 0.000 2.123 5 D HA -0.188 4.452 4.640 0.000 0.000 0.196 5 D C 1.592 177.949 176.300 0.096 0.000 0.992 5 D CA 1.484 55.548 54.000 0.107 0.000 0.833 5 D CB -0.402 40.457 40.800 0.098 0.000 0.954 5 D HN 0.626 nan 8.370 nan 0.000 0.455 6 K N 0.095 120.539 120.400 0.074 0.000 2.097 6 K HA -0.130 4.190 4.320 0.000 0.000 0.206 6 K C 1.469 178.114 176.600 0.075 0.000 1.049 6 K CA 1.529 57.858 56.287 0.070 0.000 0.933 6 K CB 0.102 32.636 32.500 0.057 0.000 0.717 6 K HN 0.080 nan 8.250 nan 0.000 0.442 7 D N 0.386 120.822 120.400 0.060 0.000 2.123 7 D HA -0.118 4.522 4.640 0.000 0.000 0.200 7 D C 1.957 178.267 176.300 0.016 0.000 0.976 7 D CA 1.029 55.065 54.000 0.060 0.000 0.831 7 D CB -0.080 40.700 40.800 -0.033 0.000 0.974 7 D HN 0.242 nan 8.370 nan 0.000 0.469 8 I N 1.332 121.880 120.570 -0.036 0.000 2.127 8 I HA -0.260 3.911 4.170 0.000 0.000 0.241 8 I C 2.360 178.469 176.117 -0.012 0.000 1.075 8 I CA 0.731 61.980 61.300 -0.086 0.000 1.334 8 I CB -0.178 37.858 38.000 0.060 0.000 1.040 8 I HN -0.016 nan 8.210 nan 0.000 0.405 9 I N 0.623 121.236 120.570 0.072 0.000 2.208 9 I HA -0.302 3.868 4.170 0.000 0.000 0.245 9 I C 2.230 178.351 176.117 0.006 0.000 1.097 9 I CA 1.730 63.068 61.300 0.063 0.000 1.363 9 I CB -1.408 36.657 38.000 0.110 0.000 1.051 9 I HN 0.271 nan 8.210 nan 0.000 0.413 10 D N 0.197 120.634 120.400 0.062 0.000 2.092 10 D HA -0.219 4.421 4.640 0.000 0.000 0.193 10 D C 2.304 178.617 176.300 0.022 0.000 0.994 10 D CA 1.539 55.569 54.000 0.051 0.000 0.828 10 D CB -0.484 40.381 40.800 0.108 0.000 0.963 10 D HN 0.390 nan 8.370 nan 0.000 0.450 11 Y N 0.330 120.541 120.300 -0.147 0.000 2.224 11 Y HA -0.155 4.395 4.550 0.000 0.000 0.289 11 Y C 2.525 178.284 175.900 -0.234 0.000 1.146 11 Y CA 0.260 58.251 58.100 -0.182 0.000 1.182 11 Y CB -0.074 38.253 38.460 -0.221 0.000 0.983 11 Y HN -0.149 nan 8.280 nan 0.000 0.524 12 V N -0.857 118.967 119.914 -0.151 0.000 2.379 12 V HA -0.263 3.857 4.120 0.000 0.000 0.245 12 V C 2.133 178.049 176.094 -0.298 0.000 1.044 12 V CA 2.275 64.368 62.300 -0.345 0.000 1.036 12 V CB -0.828 30.569 31.823 -0.710 0.000 0.664 12 V HN 0.433 nan 8.190 nan 0.000 0.453 13 T N 0.651 115.071 114.554 -0.224 0.000 2.720 13 T HA -0.168 4.182 4.350 0.000 0.000 0.268 13 T C 1.838 176.458 174.700 -0.132 0.000 1.037 13 T CA 1.975 63.978 62.100 -0.161 0.000 1.144 13 T CB -0.315 68.494 68.868 -0.099 0.000 0.864 13 T HN 0.692 nan 8.240 nan 0.000 0.444 14 S N 0.286 115.904 115.700 -0.135 0.000 2.593 14 S HA 0.206 4.676 4.470 0.000 0.000 0.217 14 S C 0.714 175.239 174.600 -0.125 0.000 0.966 14 S CA -0.015 58.107 58.200 -0.130 0.000 0.914 14 S CB -0.327 62.776 63.200 -0.162 0.000 0.776 14 S HN 0.524 nan 8.310 nan 0.000 0.523 15 K N 0.037 120.360 120.400 -0.128 0.000 3.281 15 K HA -0.200 4.120 4.320 0.000 0.000 0.295 15 K C 1.064 177.612 176.600 -0.088 0.000 1.233 15 K CA 0.876 57.101 56.287 -0.104 0.000 0.866 15 K CB -1.347 31.108 32.500 -0.076 0.000 1.265 15 K HN 0.443 nan 8.250 nan 0.000 0.482 16 R N 0.228 120.664 120.500 -0.108 0.000 2.090 16 R HA 0.099 4.440 4.340 0.000 0.000 0.228 16 R C 0.788 177.085 176.300 -0.004 0.000 1.110 16 R CA 0.947 56.998 56.100 -0.081 0.000 0.973 16 R CB 0.120 30.296 30.300 -0.207 0.000 0.869 16 R HN 0.217 nan 8.270 nan 0.000 0.440 17 I N 1.789 122.345 120.570 -0.023 0.000 2.418 17 I HA 0.230 4.400 4.170 0.000 0.000 0.287 17 I C -0.587 175.465 176.117 -0.108 0.000 1.008 17 I CA -0.824 60.437 61.300 -0.066 0.000 1.104 17 I CB 2.064 39.942 38.000 -0.202 0.000 1.264 17 I HN -0.089 nan 8.210 nan 0.000 0.438 18 I N 7.302 127.838 120.570 -0.057 0.000 2.396 18 I HA 0.428 4.598 4.170 0.000 0.000 0.292 18 I C 0.007 176.112 176.117 -0.021 0.000 0.999 18 I CA -0.397 60.883 61.300 -0.033 0.000 1.310 18 I CB 1.232 39.261 38.000 0.048 0.000 1.404 18 I HN 0.416 nan 8.210 nan 0.000 0.496 19 I N 6.408 126.970 120.570 -0.012 0.000 2.529 19 I HA 0.294 4.464 4.170 0.000 0.000 0.284 19 I C -0.581 175.631 176.117 0.159 0.000 1.088 19 I CA -0.595 60.740 61.300 0.057 0.000 1.062 19 I CB 1.580 39.553 38.000 -0.046 0.000 1.218 19 I HN 0.423 nan 8.210 nan 0.000 0.442 20 K N 7.514 128.051 120.400 0.228 0.000 2.578 20 K HA 0.473 4.793 4.320 0.000 0.000 0.250 20 K C -2.745 173.981 176.600 0.210 0.000 0.955 20 K CA -1.553 54.861 56.287 0.213 0.000 0.825 20 K CB 2.722 35.337 32.500 0.192 0.000 1.151 20 K HN 0.218 nan 8.250 nan 0.000 0.432 21 P HA 0.153 nan 4.420 nan 0.000 0.276 21 P C -1.078 176.357 177.300 0.225 0.000 1.244 21 P CA -0.428 62.765 63.100 0.155 0.000 0.801 21 P CB 0.704 32.459 31.700 0.091 0.000 1.006 22 F N 2.089 122.062 119.950 0.038 0.000 2.469 22 F HA 0.437 4.964 4.527 0.000 0.000 0.332 22 F C -0.338 175.465 175.800 0.004 0.000 1.103 22 F CA -0.576 57.452 58.000 0.047 0.000 0.979 22 F CB 1.356 40.346 39.000 -0.017 0.000 1.137 22 F HN 0.152 nan 8.300 nan 0.000 0.463 23 N N 6.364 124.576 118.700 -0.814 0.000 2.491 23 N HA 0.108 4.848 4.740 0.000 0.000 0.274 23 N C 0.334 175.241 175.510 -1.004 0.000 1.023 23 N CA -0.442 52.071 53.050 -0.894 0.000 0.902 23 N CB 2.064 39.748 38.487 -1.338 0.000 1.267 23 N HN 0.780 nan 8.380 nan 0.000 0.503 24 K N 1.332 121.267 120.400 -0.774 0.000 2.211 24 K HA -0.138 4.182 4.320 0.000 0.000 0.204 24 K C 0.836 177.358 176.600 -0.131 0.000 1.047 24 K CA 1.382 57.453 56.287 -0.360 0.000 0.935 24 K CB 0.268 32.763 32.500 -0.008 0.000 0.728 24 K HN 0.533 nan 8.250 nan 0.000 0.452 25 D N -0.551 119.756 120.400 -0.154 0.000 2.363 25 D HA -0.143 4.497 4.640 0.000 0.000 0.220 25 D C 1.045 177.439 176.300 0.157 0.000 0.994 25 D CA 0.377 54.378 54.000 0.001 0.000 0.890 25 D CB -0.115 40.687 40.800 0.003 0.000 0.906 25 D HN 0.143 nan 8.370 nan 0.000 0.530 26 F N 1.155 120.960 119.950 -0.241 0.000 2.789 26 F HA 0.153 4.680 4.527 0.000 0.000 0.300 26 F C 0.868 176.461 175.800 -0.345 0.000 1.132 26 F CA -0.946 56.807 58.000 -0.412 0.000 1.404 26 F CB -0.209 38.313 39.000 -0.797 0.000 1.114 26 F HN -0.242 nan 8.300 nan 0.000 0.584 27 V N 0.741 120.731 119.914 0.126 0.000 2.455 27 V HA 0.469 4.589 4.120 0.000 0.000 0.273 27 V C 0.875 177.042 176.094 0.121 0.000 1.045 27 V CA -0.363 62.082 62.300 0.241 0.000 0.976 27 V CB 0.323 32.338 31.823 0.320 0.000 0.993 27 V HN 0.226 nan 8.190 nan 0.000 0.475 28 G N 5.259 114.118 108.800 0.098 0.000 2.613 28 G HA2 0.487 4.447 3.960 0.000 0.000 0.303 28 G HA3 0.487 4.447 3.960 0.000 0.000 0.303 28 G C -1.828 173.110 174.900 0.064 0.000 1.312 28 G CA -1.175 43.953 45.100 0.045 0.000 1.036 28 G HN 0.539 nan 8.290 nan 0.000 0.513 29 P HA -0.049 nan 4.420 nan 0.000 0.216 29 P C 0.973 178.303 177.300 0.050 0.000 1.150 29 P CA 1.743 64.865 63.100 0.037 0.000 0.843 29 P CB 0.062 31.771 31.700 0.015 0.000 0.787 30 C N -4.070 115.259 119.300 0.048 0.000 3.327 30 C HA 0.728 5.188 4.460 0.000 0.000 0.281 30 C C -0.058 174.974 174.990 0.071 0.000 2.479 30 C CA -0.534 58.522 59.018 0.064 0.000 1.427 30 C CB -0.956 26.806 27.740 0.037 0.000 2.734 30 C HN 0.235 nan 8.230 nan 0.000 0.491 31 S N -0.747 115.020 115.700 0.111 0.000 2.643 31 S HA 0.700 5.170 4.470 0.000 0.000 0.266 31 S C -1.778 172.963 174.600 0.235 0.000 1.130 31 S CA -0.504 57.763 58.200 0.111 0.000 0.817 31 S CB 1.465 64.642 63.200 -0.038 0.000 1.107 31 S HN 1.026 nan 8.310 nan 0.000 0.471 32 Y N 1.268 121.643 120.300 0.125 0.000 2.338 32 Y HA 0.539 5.089 4.550 0.000 0.000 0.333 32 Y C -1.252 174.699 175.900 0.086 0.000 0.968 32 Y CA -0.579 57.642 58.100 0.202 0.000 1.123 32 Y CB 1.363 40.072 38.460 0.414 0.000 1.165 32 Y HN 0.774 nan 8.280 nan 0.000 0.452 33 D N 4.850 124.905 120.400 -0.574 0.000 2.389 33 D HA 0.346 4.986 4.640 0.000 0.000 0.247 33 D C -0.348 175.701 176.300 -0.418 0.000 1.128 33 D CA 0.379 54.067 54.000 -0.520 0.000 0.884 33 D CB 1.485 41.829 40.800 -0.761 0.000 1.194 33 D HN 0.406 nan 8.370 nan 0.000 0.441 34 V N -0.809 119.026 119.914 -0.133 0.000 2.919 34 V HA 0.841 4.961 4.120 0.000 0.000 0.316 34 V C 0.199 176.295 176.094 0.004 0.000 1.077 34 V CA -0.912 61.440 62.300 0.087 0.000 0.977 34 V CB 1.712 33.669 31.823 0.223 0.000 1.039 34 V HN 0.624 nan 8.190 nan 0.000 0.441 35 T N 0.487 115.096 114.554 0.093 0.000 2.932 35 T HA 0.715 5.065 4.350 0.000 0.000 0.289 35 T C -0.629 174.103 174.700 0.053 0.000 1.039 35 T CA -0.667 61.470 62.100 0.061 0.000 1.024 35 T CB 1.711 70.658 68.868 0.131 0.000 1.090 35 T HN 0.964 nan 8.240 nan 0.000 0.496 36 L N 2.545 123.792 121.223 0.039 0.000 2.313 36 L HA 0.609 4.949 4.340 0.000 0.000 0.282 36 L C 0.773 177.628 176.870 -0.024 0.000 1.092 36 L CA 0.243 55.087 54.840 0.006 0.000 0.831 36 L CB -0.016 42.082 42.059 0.064 0.000 1.159 36 L HN 1.014 nan 8.230 nan 0.000 0.442 37 G N 2.878 111.601 108.800 -0.127 0.000 2.634 37 G HA2 0.189 4.149 3.960 0.000 0.000 0.255 37 G HA3 0.189 4.149 3.960 0.000 0.000 0.255 37 G C 0.273 175.047 174.900 -0.211 0.000 1.205 37 G CA 0.220 45.231 45.100 -0.148 0.000 0.884 37 G HN 0.843 nan 8.290 nan 0.000 0.549 38 D N -1.273 119.064 120.400 -0.105 0.000 2.339 38 D HA 0.004 4.644 4.640 0.000 0.000 0.217 38 D C 0.409 176.695 176.300 -0.023 0.000 1.050 38 D CA 0.235 54.244 54.000 0.015 0.000 0.856 38 D CB 0.204 41.043 40.800 0.065 0.000 0.922 38 D HN 0.477 nan 8.370 nan 0.000 0.518 39 E N -0.200 119.848 120.200 -0.255 0.000 2.166 39 E HA 0.453 4.803 4.350 0.000 0.000 0.275 39 E C -0.909 175.414 176.600 -0.462 0.000 0.941 39 E CA -0.610 55.673 56.400 -0.196 0.000 0.784 39 E CB 1.288 30.905 29.700 -0.138 0.000 1.115 39 E HN 0.018 nan 8.360 nan 0.000 0.399 40 F N 1.539 121.403 119.950 -0.143 0.000 2.593 40 F HA 0.550 5.077 4.527 0.000 0.000 0.320 40 F C 0.014 175.721 175.800 -0.156 0.000 1.060 40 F CA -0.854 57.052 58.000 -0.156 0.000 0.940 40 F CB 1.323 40.218 39.000 -0.175 0.000 1.268 40 F HN 0.233 nan 8.300 nan 0.000 0.475 41 I N 2.719 123.288 120.570 -0.002 0.000 2.545 41 I HA 0.459 4.629 4.170 0.000 0.000 0.292 41 I C -1.363 174.658 176.117 -0.160 0.000 1.040 41 I CA -0.714 60.519 61.300 -0.111 0.000 1.068 41 I CB 2.088 39.901 38.000 -0.311 0.000 1.251 41 I HN 0.310 nan 8.210 nan 0.000 0.424 42 I N 6.427 126.948 120.570 -0.082 0.000 2.439 42 I HA 0.298 4.468 4.170 0.000 0.000 0.285 42 I C -0.519 175.618 176.117 0.033 0.000 1.021 42 I CA -0.361 60.909 61.300 -0.051 0.000 1.091 42 I CB 0.967 38.987 38.000 0.034 0.000 1.242 42 I HN 0.230 nan 8.210 nan 0.000 0.439 43 Y N 3.329 123.708 120.300 0.131 0.000 2.457 43 Y HA 0.266 4.816 4.550 0.000 0.000 0.341 43 Y C 0.694 176.716 175.900 0.203 0.000 1.240 43 Y CA -0.100 58.104 58.100 0.173 0.000 1.437 43 Y CB 0.403 38.933 38.460 0.116 0.000 1.328 43 Y HN 0.505 nan 8.280 nan 0.000 0.588 44 D N 1.349 121.987 120.400 0.397 0.000 2.656 44 D HA 0.222 4.862 4.640 0.000 0.000 0.303 44 D C -1.697 174.729 176.300 0.211 0.000 1.199 44 D CA -0.197 53.950 54.000 0.244 0.000 0.797 44 D CB -0.058 40.836 40.800 0.156 0.000 1.170 44 D HN 0.406 nan 8.370 nan 0.000 0.509 45 D N 0.220 120.765 120.400 0.241 0.000 2.661 45 D HA 0.090 4.730 4.640 0.000 0.000 0.228 45 D C 0.711 177.025 176.300 0.022 0.000 1.183 45 D CA -0.464 53.624 54.000 0.148 0.000 0.844 45 D CB 2.166 43.091 40.800 0.208 0.000 1.555 45 D HN 0.169 nan 8.370 nan 0.000 0.453 46 E N 0.146 120.335 120.200 -0.018 0.000 2.051 46 E HA -0.071 4.279 4.350 0.000 0.000 0.192 46 E C 0.635 177.125 176.600 -0.183 0.000 0.991 46 E CA 0.989 57.344 56.400 -0.074 0.000 0.799 46 E CB 0.478 30.154 29.700 -0.040 0.000 0.748 46 E HN 0.331 nan 8.360 nan 0.000 0.449 47 V N -2.252 117.556 119.914 -0.176 0.000 3.130 47 V HA 0.409 4.529 4.120 0.000 0.000 0.310 47 V C -1.501 174.500 176.094 -0.155 0.000 1.158 47 V CA -1.125 61.020 62.300 -0.257 0.000 1.029 47 V CB 1.296 33.049 31.823 -0.117 0.000 1.057 47 V HN -0.041 nan 8.190 nan 0.000 0.436 48 Y N 1.537 121.794 120.300 -0.073 0.000 2.385 48 Y HA 0.677 5.227 4.550 0.000 0.000 0.341 48 Y C -0.008 175.843 175.900 -0.081 0.000 0.965 48 Y CA -1.130 56.899 58.100 -0.120 0.000 1.180 48 Y CB 0.937 39.288 38.460 -0.182 0.000 1.139 48 Y HN 0.830 nan 8.280 nan 0.000 0.502 49 D N 4.117 124.573 120.400 0.094 0.000 2.440 49 D HA 0.227 4.867 4.640 0.000 0.000 0.239 49 D C 0.621 176.934 176.300 0.022 0.000 1.084 49 D CA -0.251 53.775 54.000 0.044 0.000 0.843 49 D CB 1.184 42.003 40.800 0.032 0.000 1.097 49 D HN 0.586 nan 8.370 nan 0.000 0.531 50 L N 2.622 123.851 121.223 0.010 0.000 2.450 50 L HA -0.139 4.201 4.340 0.000 0.000 0.224 50 L C 2.250 179.123 176.870 0.004 0.000 1.149 50 L CA 0.790 55.626 54.840 -0.006 0.000 0.816 50 L CB -0.359 41.696 42.059 -0.006 0.000 0.932 50 L HN 0.374 nan 8.230 nan 0.000 0.449 51 S N -1.074 114.633 115.700 0.011 0.000 2.453 51 S HA -0.041 4.429 4.470 0.000 0.000 0.231 51 S C 0.932 175.542 174.600 0.016 0.000 1.005 51 S CA 0.319 58.527 58.200 0.013 0.000 0.949 51 S CB 0.016 63.224 63.200 0.014 0.000 0.774 51 S HN 0.361 nan 8.310 nan 0.000 0.510 52 K N 0.729 121.141 120.400 0.018 0.000 2.280 52 K HA 0.397 4.717 4.320 0.000 0.000 0.234 52 K C -0.706 175.913 176.600 0.030 0.000 1.028 52 K CA -0.744 55.558 56.287 0.026 0.000 0.882 52 K CB 1.061 33.580 32.500 0.031 0.000 1.194 52 K HN 0.173 nan 8.250 nan 0.000 0.458 53 E N 2.169 122.397 120.200 0.047 0.000 2.152 53 E HA 0.135 4.485 4.350 0.000 0.000 0.285 53 E C -0.681 175.978 176.600 0.098 0.000 1.043 53 E CA -0.339 56.105 56.400 0.073 0.000 0.839 53 E CB 0.493 30.245 29.700 0.086 0.000 1.069 53 E HN 0.330 nan 8.360 nan 0.000 0.399 54 L N 4.013 125.297 121.223 0.103 0.000 2.461 54 L HA 0.115 4.455 4.340 0.000 0.000 0.272 54 L C 0.484 177.537 176.870 0.305 0.000 1.197 54 L CA 0.044 54.963 54.840 0.131 0.000 0.836 54 L CB 0.308 42.330 42.059 -0.062 0.000 1.105 54 L HN 0.561 nan 8.230 nan 0.000 0.477 55 N N 1.285 120.138 118.700 0.255 0.000 2.529 55 N HA 0.465 5.205 4.740 0.000 0.000 0.278 55 N C -1.173 174.546 175.510 0.349 0.000 1.146 55 N CA -0.298 52.872 53.050 0.201 0.000 0.980 55 N CB 0.879 39.432 38.487 0.110 0.000 1.124 55 N HN 0.435 nan 8.380 nan 0.000 0.458 56 Y N -1.425 118.955 120.300 0.133 0.000 2.725 56 Y HA 0.639 5.189 4.550 0.000 0.000 0.333 56 Y C -1.762 174.163 175.900 0.042 0.000 1.242 56 Y CA -1.410 56.747 58.100 0.096 0.000 1.059 56 Y CB 1.027 39.506 38.460 0.031 0.000 1.306 56 Y HN 0.144 nan 8.280 nan 0.000 0.454 57 K N 1.027 121.522 120.400 0.158 0.000 2.443 57 K HA 0.529 4.849 4.320 0.000 0.000 0.252 57 K C -1.350 175.342 176.600 0.153 0.000 0.933 57 K CA -0.810 55.519 56.287 0.070 0.000 0.792 57 K CB 2.289 34.822 32.500 0.056 0.000 1.185 57 K HN 0.583 nan 8.250 nan 0.000 0.425 58 R N 2.760 123.335 120.500 0.125 0.000 2.346 58 R HA 0.562 4.902 4.340 0.000 0.000 0.311 58 R C -0.158 176.158 176.300 0.027 0.000 0.983 58 R CA -0.686 55.473 56.100 0.100 0.000 0.880 58 R CB 0.637 31.009 30.300 0.120 0.000 1.100 58 R HN 0.716 nan 8.270 nan 0.000 0.453 59 I N -1.490 119.063 120.570 -0.028 0.000 2.785 59 I HA 0.579 4.749 4.170 0.000 0.000 0.302 59 I C -1.055 174.984 176.117 -0.130 0.000 1.069 59 I CA -1.046 60.161 61.300 -0.154 0.000 1.045 59 I CB 2.419 40.147 38.000 -0.453 0.000 1.236 59 I HN 0.387 nan 8.210 nan 0.000 0.429 60 K N 6.141 126.451 120.400 -0.151 0.000 2.463 60 K HA 0.566 4.886 4.320 0.000 0.000 0.255 60 K C -0.986 175.591 176.600 -0.038 0.000 0.942 60 K CA -0.741 55.524 56.287 -0.036 0.000 0.814 60 K CB 1.873 34.383 32.500 0.016 0.000 1.122 60 K HN 0.824 nan 8.250 nan 0.000 0.425 61 I N 1.420 122.005 120.570 0.024 0.000 2.440 61 I HA 0.266 4.436 4.170 0.000 0.000 0.294 61 I C 0.582 176.775 176.117 0.127 0.000 0.995 61 I CA -0.593 60.762 61.300 0.092 0.000 1.306 61 I CB 1.602 39.642 38.000 0.067 0.000 1.407 61 I HN 0.620 nan 8.210 nan 0.000 0.501 62 K N 2.933 123.419 120.400 0.142 0.000 2.116 62 K HA -0.047 4.273 4.320 0.000 0.000 0.203 62 K C 0.936 177.600 176.600 0.106 0.000 1.052 62 K CA 1.715 58.069 56.287 0.111 0.000 0.952 62 K CB -0.070 32.490 32.500 0.100 0.000 0.729 62 K HN 0.825 nan 8.250 nan 0.000 0.446 63 N N -1.032 117.734 118.700 0.110 0.000 2.182 63 N HA -0.050 4.690 4.740 0.000 0.000 0.262 63 N C -0.959 174.615 175.510 0.106 0.000 1.063 63 N CA 0.330 53.456 53.050 0.127 0.000 0.787 63 N CB 1.099 39.668 38.487 0.137 0.000 1.699 63 N HN 0.068 nan 8.380 nan 0.000 0.616 64 S N -0.423 115.285 115.700 0.015 0.000 2.607 64 S HA 0.632 5.102 4.470 0.000 0.000 0.273 64 S C -1.209 173.291 174.600 -0.167 0.000 1.148 64 S CA -0.823 57.278 58.200 -0.164 0.000 0.833 64 S CB 1.821 64.776 63.200 -0.408 0.000 1.130 64 S HN 0.203 nan 8.310 nan 0.000 0.470 65 I N 0.748 121.147 120.570 -0.286 0.000 2.802 65 I HA 0.619 4.789 4.170 0.000 0.000 0.298 65 I C -2.149 173.771 176.117 -0.328 0.000 1.176 65 I CA -1.305 59.822 61.300 -0.288 0.000 1.025 65 I CB 1.969 39.681 38.000 -0.480 0.000 1.243 65 I HN 0.778 nan 8.210 nan 0.000 0.424 66 L N 8.166 129.213 121.223 -0.293 0.000 2.280 66 L HA 0.526 4.866 4.340 0.000 0.000 0.287 66 L C -1.208 175.452 176.870 -0.350 0.000 1.023 66 L CA -0.307 54.315 54.840 -0.364 0.000 0.819 66 L CB 1.435 43.237 42.059 -0.428 0.000 1.212 66 L HN 0.348 nan 8.230 nan 0.000 0.420 67 V N 5.222 124.929 119.914 -0.345 0.000 2.333 67 V HA 0.316 4.436 4.120 0.000 0.000 0.274 67 V C -0.036 175.849 176.094 -0.348 0.000 1.028 67 V CA -0.493 61.627 62.300 -0.301 0.000 0.851 67 V CB 0.710 32.387 31.823 -0.244 0.000 1.000 67 V HN 0.865 nan 8.190 nan 0.000 0.456 68 C N 6.982 126.063 119.300 -0.365 0.000 2.370 68 C HA 0.516 4.976 4.460 0.000 0.000 0.354 68 C C -1.975 172.851 174.990 -0.273 0.000 1.218 68 C CA -1.379 57.354 59.018 -0.476 0.000 2.154 68 C CB 1.029 28.366 27.740 -0.671 0.000 2.391 68 C HN 0.575 nan 8.230 nan 0.000 0.540 69 P HA 0.117 nan 4.420 nan 0.000 0.271 69 P C -0.241 177.071 177.300 0.021 0.000 1.233 69 P CA -0.322 62.731 63.100 -0.078 0.000 0.789 69 P CB 0.330 32.040 31.700 0.016 0.000 0.951 70 L N 2.581 123.817 121.223 0.022 0.000 2.499 70 L HA 0.059 4.399 4.340 0.000 0.000 0.281 70 L C 0.660 177.591 176.870 0.102 0.000 1.234 70 L CA 0.643 55.519 54.840 0.060 0.000 0.839 70 L CB -0.807 41.287 42.059 0.058 0.000 1.104 70 L HN 0.439 nan 8.230 nan 0.000 0.500 71 N N 2.392 121.151 118.700 0.097 0.000 2.725 71 N HA -0.334 4.406 4.740 0.000 0.000 0.249 71 N C 0.407 175.985 175.510 0.114 0.000 1.103 71 N CA 1.340 54.442 53.050 0.086 0.000 0.707 71 N CB -1.690 36.830 38.487 0.056 0.000 1.043 71 N HN 0.800 nan 8.380 nan 0.000 0.553 72 Y N 1.064 121.381 120.300 0.029 0.000 2.561 72 Y HA 0.041 4.591 4.550 0.000 0.000 0.291 72 Y C 0.386 176.319 175.900 0.055 0.000 1.141 72 Y CA 1.061 59.188 58.100 0.045 0.000 1.303 72 Y CB -0.091 38.399 38.460 0.051 0.000 1.015 72 Y HN 0.254 nan 8.280 nan 0.000 0.547 73 N N 0.819 119.567 118.700 0.080 0.000 2.681 73 N HA -0.229 4.511 4.740 0.000 0.000 0.259 73 N C -1.285 174.263 175.510 0.063 0.000 1.066 73 N CA 0.095 53.161 53.050 0.027 0.000 0.717 73 N CB -1.394 37.062 38.487 -0.052 0.000 0.885 73 N HN 0.227 nan 8.380 nan 0.000 0.547 74 L N 1.211 122.530 121.223 0.161 0.000 2.360 74 L HA 0.283 4.623 4.340 0.000 0.000 0.276 74 L C 1.307 178.244 176.870 0.111 0.000 1.121 74 L CA 0.038 54.998 54.840 0.200 0.000 0.845 74 L CB 0.744 42.948 42.059 0.241 0.000 1.143 74 L HN 0.288 nan 8.230 nan 0.000 0.452 75 T N -2.055 112.551 114.554 0.086 0.000 2.942 75 T HA 0.208 4.558 4.350 0.000 0.000 0.289 75 T C 0.734 175.465 174.700 0.051 0.000 1.044 75 T CA -0.826 61.302 62.100 0.045 0.000 1.023 75 T CB 1.900 70.772 68.868 0.007 0.000 1.123 75 T HN 0.667 nan 8.240 nan 0.000 0.512 76 E N 0.279 120.498 120.200 0.033 0.000 2.118 76 E HA -0.240 4.110 4.350 0.000 0.000 0.195 76 E C 1.506 178.122 176.600 0.026 0.000 0.992 76 E CA 1.680 58.097 56.400 0.030 0.000 0.804 76 E CB -0.031 29.679 29.700 0.016 0.000 0.741 76 E HN 0.770 nan 8.360 nan 0.000 0.458 77 E N 0.457 120.662 120.200 0.007 0.000 2.047 77 E HA -0.178 4.172 4.350 0.000 0.000 0.191 77 E C 1.955 178.553 176.600 -0.003 0.000 0.987 77 E CA 1.198 57.594 56.400 -0.007 0.000 0.799 77 E CB -0.067 29.608 29.700 -0.040 0.000 0.752 77 E HN -0.012 nan 8.360 nan 0.000 0.449 78 K N 0.648 121.036 120.400 -0.020 0.000 2.097 78 K HA -0.041 4.280 4.320 0.000 0.000 0.206 78 K C 1.770 178.400 176.600 0.049 0.000 1.049 78 K CA 0.969 57.219 56.287 -0.062 0.000 0.933 78 K CB -0.232 32.262 32.500 -0.009 0.000 0.717 78 K HN 0.113 nan 8.250 nan 0.000 0.442 79 I N 0.816 121.473 120.570 0.145 0.000 2.179 79 I HA -0.305 3.865 4.170 0.000 0.000 0.242 79 I C 1.654 177.864 176.117 0.154 0.000 1.088 79 I CA 1.162 62.587 61.300 0.208 0.000 1.357 79 I CB -0.387 37.690 38.000 0.128 0.000 1.051 79 I HN 0.213 nan 8.210 nan 0.000 0.409 80 N N 0.266 119.018 118.700 0.087 0.000 2.309 80 N HA -0.225 4.515 4.740 0.000 0.000 0.182 80 N C 1.789 177.340 175.510 0.068 0.000 1.018 80 N CA 1.233 54.317 53.050 0.058 0.000 0.876 80 N CB -0.378 38.130 38.487 0.034 0.000 0.972 80 N HN 0.477 nan 8.380 nan 0.000 0.434 81 Y N 0.402 120.661 120.300 -0.069 0.000 2.200 81 Y HA -0.101 4.449 4.550 0.000 0.000 0.290 81 Y C 1.997 177.873 175.900 -0.039 0.000 1.137 81 Y CA 1.427 59.451 58.100 -0.127 0.000 1.163 81 Y CB -0.479 37.819 38.460 -0.271 0.000 0.988 81 Y HN -0.093 nan 8.280 nan 0.000 0.518 82 F N 0.628 120.585 119.950 0.012 0.000 2.128 82 F HA -0.137 4.390 4.527 0.000 0.000 0.295 82 F C 2.323 178.119 175.800 -0.005 0.000 1.100 82 F CA 1.175 59.185 58.000 0.018 0.000 1.260 82 F CB -0.205 38.878 39.000 0.138 0.000 1.009 82 F HN -0.114 nan 8.300 nan 0.000 0.476 83 K N 0.164 120.674 120.400 0.184 0.000 2.103 83 K HA -0.251 4.069 4.320 0.000 0.000 0.207 83 K C 1.901 178.507 176.600 0.010 0.000 1.048 83 K CA 1.757 58.087 56.287 0.073 0.000 0.930 83 K CB -0.275 32.241 32.500 0.027 0.000 0.716 83 K HN 0.351 nan 8.250 nan 0.000 0.444 84 E N 1.276 121.452 120.200 -0.040 0.000 2.076 84 E HA -0.165 4.185 4.350 0.000 0.000 0.190 84 E C 2.043 178.546 176.600 -0.162 0.000 0.979 84 E CA 0.901 57.251 56.400 -0.084 0.000 0.807 84 E CB 0.190 29.842 29.700 -0.081 0.000 0.761 84 E HN 0.123 nan 8.360 nan 0.000 0.454 85 K N -0.741 119.474 120.400 -0.308 0.000 2.103 85 K HA -0.117 4.203 4.320 0.000 0.000 0.204 85 K C 0.862 177.098 176.600 -0.607 0.000 1.052 85 K CA 1.143 57.102 56.287 -0.546 0.000 0.945 85 K CB 0.090 32.028 32.500 -0.935 0.000 0.722 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 Y N -0.237 120.028 120.300 -0.058 0.000 2.481 86 Y HA 0.204 4.755 4.550 0.000 0.000 0.247 86 Y C 0.041 175.928 175.900 -0.021 0.000 1.151 86 Y CA -0.401 57.682 58.100 -0.029 0.000 1.238 86 Y CB 0.255 38.693 38.460 -0.038 0.000 1.179 86 Y HN 0.143 nan 8.280 nan 0.000 0.524 87 N N 0.668 119.407 118.700 0.064 0.000 2.727 87 N HA -0.169 4.571 4.740 0.000 0.000 0.249 87 N C -0.830 174.708 175.510 0.045 0.000 1.048 87 N CA 0.749 53.826 53.050 0.046 0.000 0.714 87 N CB -1.103 37.414 38.487 0.051 0.000 0.959 87 N HN 0.163 nan 8.380 nan 0.000 0.544 88 V N -3.129 116.807 119.914 0.036 0.000 2.644 88 V HA 0.463 4.583 4.120 0.000 0.000 0.295 88 V C 1.268 177.357 176.094 -0.008 0.000 1.053 88 V CA -0.337 61.953 62.300 -0.016 0.000 0.987 88 V CB 1.854 33.640 31.823 -0.062 0.000 1.006 88 V HN 0.082 nan 8.190 nan 0.000 0.472 89 D N 1.003 121.410 120.400 0.012 0.000 2.162 89 D HA 0.059 4.699 4.640 0.000 0.000 0.203 89 D C -0.282 175.981 176.300 -0.061 0.000 0.967 89 D CA 1.920 55.940 54.000 0.034 0.000 0.840 89 D CB 0.207 41.112 40.800 0.175 0.000 0.972 89 D HN 0.666 nan 8.370 nan 0.000 0.482 90 Y N -0.706 119.538 120.300 -0.093 0.000 2.553 90 Y HA 0.386 4.936 4.550 0.000 0.000 0.347 90 Y C -0.455 175.367 175.900 -0.129 0.000 1.019 90 Y CA -0.949 57.091 58.100 -0.101 0.000 1.032 90 Y CB 2.355 40.730 38.460 -0.141 0.000 1.284 90 Y HN -0.424 nan 8.280 nan 0.000 0.466 91 V N 3.812 123.757 119.914 0.051 0.000 2.483 91 V HA 0.713 4.833 4.120 0.000 0.000 0.297 91 V C -0.864 175.232 176.094 0.003 0.000 1.027 91 V CA -0.793 61.501 62.300 -0.010 0.000 0.855 91 V CB 1.502 33.364 31.823 0.065 0.000 0.995 91 V HN 0.601 nan 8.190 nan 0.000 0.424 92 V N 2.251 122.121 119.914 -0.073 0.000 3.040 92 V HA 0.936 5.056 4.120 0.000 0.000 0.312 92 V C -0.781 175.266 176.094 -0.079 0.000 1.115 92 V CA -0.801 61.469 62.300 -0.050 0.000 0.998 92 V CB 2.171 33.947 31.823 -0.078 0.000 1.042 92 V HN 1.002 nan 8.190 nan 0.000 0.433 93 E N 1.528 121.714 120.200 -0.023 0.000 2.288 93 E HA 0.824 5.174 4.350 0.000 0.000 0.268 93 E C 0.162 176.759 176.600 -0.005 0.000 0.885 93 E CA -0.302 56.086 56.400 -0.020 0.000 0.767 93 E CB 1.923 31.665 29.700 0.070 0.000 1.220 93 E HN 2.130 nan 8.360 nan 0.000 0.427 94 G N 1.173 109.957 108.800 -0.026 0.000 2.584 94 G HA2 -0.025 3.935 3.960 0.000 0.000 0.229 94 G HA3 -0.025 3.935 3.960 0.000 0.000 0.229 94 G C 0.246 175.129 174.900 -0.028 0.000 1.320 94 G CA -0.505 44.591 45.100 -0.007 0.000 0.891 94 G HN 1.058 nan 8.290 nan 0.000 0.573 95 G N -1.269 107.549 108.800 0.029 0.000 2.432 95 G HA2 0.641 4.601 3.960 0.000 0.000 0.257 95 G HA3 0.641 4.601 3.960 0.000 0.000 0.257 95 G C -0.330 174.581 174.900 0.019 0.000 1.238 95 G CA 0.746 45.861 45.100 0.026 0.000 0.838 95 G HN 1.835 nan 8.290 nan 0.000 0.547 96 V N 3.956 123.860 119.914 -0.017 0.000 2.760 96 V HA 0.559 4.679 4.120 0.000 0.000 0.309 96 V C -0.499 175.589 176.094 -0.010 0.000 1.077 96 V CA -0.997 61.289 62.300 -0.022 0.000 0.910 96 V CB 1.776 33.580 31.823 -0.031 0.000 1.008 96 V HN 0.642 nan 8.190 nan 0.000 0.424 97 L N 6.410 127.588 121.223 -0.074 0.000 2.326 97 L HA 0.799 5.139 4.340 0.000 0.000 0.278 97 L C 0.824 177.658 176.870 -0.061 0.000 1.092 97 L CA 0.265 55.039 54.840 -0.111 0.000 0.810 97 L CB 1.331 43.237 42.059 -0.255 0.000 1.153 97 L HN 0.827 nan 8.230 nan 0.000 0.439 98 G N 0.777 109.497 108.800 -0.133 0.000 3.042 98 G HA2 0.645 4.605 3.960 0.000 0.000 0.278 98 G HA3 0.645 4.605 3.960 0.000 0.000 0.278 98 G C -1.323 173.394 174.900 -0.304 0.000 1.371 98 G CA -0.303 44.589 45.100 -0.347 0.000 1.009 98 G HN 0.439 nan 8.290 nan 0.000 0.523 99 T N -1.242 113.101 114.554 -0.351 0.000 2.894 99 T HA 0.605 4.955 4.350 0.000 0.000 0.309 99 T C 0.117 174.711 174.700 -0.177 0.000 1.208 99 T CA 0.083 62.050 62.100 -0.222 0.000 1.016 99 T CB 1.235 69.994 68.868 -0.182 0.000 1.192 99 T HN 1.052 nan 8.240 nan 0.000 0.491 100 T N 1.730 116.221 114.554 -0.106 0.000 2.882 100 T HA 0.341 4.691 4.350 0.000 0.000 0.287 100 T C 1.165 175.871 174.700 0.011 0.000 1.014 100 T CA -0.363 61.716 62.100 -0.035 0.000 1.049 100 T CB 0.555 69.427 68.868 0.007 0.000 1.001 100 T HN 0.654 nan 8.240 nan 0.000 0.525 101 N N 0.134 118.868 118.700 0.057 0.000 2.300 101 N HA 0.005 4.745 4.740 0.000 0.000 0.179 101 N C -0.144 175.445 175.510 0.132 0.000 1.016 101 N CA 0.455 53.551 53.050 0.078 0.000 0.876 101 N CB 0.043 38.589 38.487 0.099 0.000 0.979 101 N HN 0.646 nan 8.380 nan 0.000 0.432 102 E N 0.325 120.632 120.200 0.178 0.000 2.360 102 E HA 0.034 4.384 4.350 0.000 0.000 0.269 102 E C -1.079 175.663 176.600 0.237 0.000 1.022 102 E CA -0.023 56.518 56.400 0.234 0.000 0.887 102 E CB 0.386 30.270 29.700 0.307 0.000 0.990 102 E HN 0.209 nan 8.360 nan 0.000 0.426 103 Y N 4.095 124.464 120.300 0.115 0.000 2.360 103 Y HA 0.521 5.071 4.550 0.000 0.000 0.337 103 Y C -0.617 175.350 175.900 0.113 0.000 1.039 103 Y CA -1.027 57.129 58.100 0.094 0.000 1.109 103 Y CB 0.585 39.072 38.460 0.046 0.000 1.201 103 Y HN 0.532 nan 8.280 nan 0.000 0.458 104 I N 1.751 122.046 120.570 -0.457 0.000 2.892 104 I HA 0.699 4.869 4.170 0.000 0.000 0.306 104 I C -1.533 174.305 176.117 -0.466 0.000 1.078 104 I CA -1.058 60.084 61.300 -0.263 0.000 1.032 104 I CB 2.707 40.751 38.000 0.073 0.000 1.229 104 I HN 0.605 nan 8.210 nan 0.000 0.435 105 E N 4.086 124.180 120.200 -0.176 0.000 2.263 105 E HA 0.558 4.908 4.350 0.000 0.000 0.268 105 E C -1.574 175.044 176.600 0.030 0.000 0.884 105 E CA -0.689 55.643 56.400 -0.112 0.000 0.766 105 E CB 2.984 32.650 29.700 -0.057 0.000 1.196 105 E HN 0.504 nan 8.360 nan 0.000 0.416 106 L N 4.530 125.811 121.223 0.097 0.000 2.317 106 L HA 0.530 4.870 4.340 0.000 0.000 0.281 106 L C -2.043 174.888 176.870 0.101 0.000 1.024 106 L CA -1.972 52.953 54.840 0.142 0.000 0.810 106 L CB 1.287 43.482 42.059 0.227 0.000 1.240 106 L HN 0.306 nan 8.230 nan 0.000 0.427 107 P HA 0.086 nan 4.420 nan 0.000 0.279 107 P C -0.338 177.002 177.300 0.067 0.000 1.282 107 P CA -0.416 62.723 63.100 0.065 0.000 0.788 107 P CB 0.546 32.291 31.700 0.075 0.000 1.139 108 N N -0.047 118.674 118.700 0.036 0.000 2.521 108 N HA -0.104 4.636 4.740 0.000 0.000 0.188 108 N C 0.259 175.794 175.510 0.041 0.000 1.146 108 N CA 0.539 53.606 53.050 0.028 0.000 0.893 108 N CB -0.875 37.608 38.487 -0.006 0.000 0.975 108 N HN 0.351 nan 8.380 nan 0.000 0.451 109 D N -0.578 119.862 120.400 0.067 0.000 2.535 109 D HA 0.151 4.791 4.640 0.000 0.000 0.229 109 D C -0.248 176.113 176.300 0.102 0.000 1.238 109 D CA -0.326 53.720 54.000 0.076 0.000 0.824 109 D CB 0.292 41.141 40.800 0.081 0.000 1.045 109 D HN 0.067 nan 8.370 nan 0.000 0.500 110 I N 0.552 121.190 120.570 0.114 0.000 2.569 110 I HA 0.327 4.497 4.170 0.000 0.000 0.290 110 I C -0.753 175.466 176.117 0.169 0.000 1.088 110 I CA -0.610 60.774 61.300 0.140 0.000 1.047 110 I CB 1.937 40.028 38.000 0.151 0.000 1.237 110 I HN -0.092 nan 8.210 nan 0.000 0.421 111 S N 4.028 119.846 115.700 0.197 0.000 2.536 111 S HA 0.936 5.406 4.470 0.000 0.000 0.298 111 S C -0.741 174.088 174.600 0.381 0.000 1.083 111 S CA -0.326 58.021 58.200 0.246 0.000 0.995 111 S CB 1.886 65.166 63.200 0.134 0.000 1.058 111 S HN 0.770 nan 8.310 nan 0.000 0.488 112 A N 2.692 125.703 122.820 0.317 0.000 2.413 112 A HA 0.758 5.078 4.320 0.000 0.000 0.307 112 A C -0.993 176.492 177.584 -0.166 0.000 1.087 112 A CA -0.660 51.399 52.037 0.037 0.000 0.750 112 A CB 1.644 20.565 19.000 -0.131 0.000 1.296 112 A HN 0.764 nan 8.150 nan 0.000 0.423 113 Q N 0.662 120.092 119.800 -0.617 0.000 2.340 113 Q HA 0.524 4.864 4.340 0.000 0.000 0.268 113 Q C -2.002 173.632 176.000 -0.611 0.000 1.031 113 Q CA -0.590 54.668 55.803 -0.908 0.000 0.804 113 Q CB 1.693 29.408 28.738 -1.704 0.000 1.286 113 Q HN 0.774 nan 8.270 nan 0.000 0.448 114 Y N 3.367 123.305 120.300 -0.603 0.000 2.323 114 Y HA 0.326 4.876 4.550 0.000 0.000 0.331 114 Y C -1.127 174.492 175.900 -0.468 0.000 1.092 114 Y CA -0.200 57.604 58.100 -0.493 0.000 1.150 114 Y CB 1.145 39.313 38.460 -0.486 0.000 1.200 114 Y HN 0.612 nan 8.280 nan 0.000 0.472 115 Q N 4.159 123.152 119.800 -1.346 0.000 2.359 115 Q HA 0.645 4.985 4.340 0.000 0.000 0.274 115 Q C -0.804 174.589 176.000 -1.011 0.000 1.074 115 Q CA -1.187 54.067 55.803 -0.915 0.000 0.810 115 Q CB 1.854 30.270 28.738 -0.536 0.000 1.342 115 Q HN 0.942 nan 8.270 nan 0.000 0.427 116 G N 1.971 110.479 108.800 -0.487 0.000 2.491 116 G HA2 0.253 4.213 3.960 0.000 0.000 0.242 116 G HA3 0.253 4.213 3.960 0.000 0.000 0.242 116 G C -0.202 174.568 174.900 -0.217 0.000 1.266 116 G CA -0.703 44.265 45.100 -0.219 0.000 0.844 116 G HN 0.802 nan 8.290 nan 0.000 0.571 117 R N 1.082 121.488 120.500 -0.156 0.000 2.623 117 R HA 0.174 4.514 4.340 0.000 0.000 0.271 117 R C 1.005 177.231 176.300 -0.124 0.000 1.043 117 R CA 0.147 56.156 56.100 -0.152 0.000 1.083 117 R CB 0.567 30.789 30.300 -0.129 0.000 0.974 117 R HN 0.282 nan 8.270 nan 0.000 0.436 118 S N 1.827 117.449 115.700 -0.130 0.000 2.383 118 S HA -0.226 4.244 4.470 0.000 0.000 0.229 118 S C 1.883 176.415 174.600 -0.112 0.000 1.030 118 S CA 1.772 59.901 58.200 -0.118 0.000 1.002 118 S CB -0.300 62.833 63.200 -0.112 0.000 0.829 118 S HN 0.865 nan 8.310 nan 0.000 0.467 119 S N 1.639 117.278 115.700 -0.102 0.000 2.399 119 S HA 0.028 4.498 4.470 0.000 0.000 0.231 119 S C 1.715 176.260 174.600 -0.092 0.000 1.022 119 S CA 0.814 58.959 58.200 -0.092 0.000 0.983 119 S CB -0.510 62.643 63.200 -0.078 0.000 0.803 119 S HN 0.424 nan 8.310 nan 0.000 0.480 120 L N 0.977 122.150 121.223 -0.083 0.000 2.249 120 L HA 0.212 4.552 4.340 0.000 0.000 0.207 120 L C 2.910 179.724 176.870 -0.092 0.000 1.090 120 L CA 0.736 55.535 54.840 -0.069 0.000 0.802 120 L CB -0.887 41.150 42.059 -0.037 0.000 0.947 120 L HN 0.501 nan 8.230 nan 0.000 0.453 121 G N -0.322 108.415 108.800 -0.105 0.000 2.432 121 G HA2 -0.279 3.681 3.960 0.000 0.000 0.219 121 G HA3 -0.279 3.681 3.960 0.000 0.000 0.219 121 G C 1.692 176.423 174.900 -0.282 0.000 1.135 121 G CA 0.371 45.395 45.100 -0.127 0.000 0.767 121 G HN 0.222 nan 8.290 nan 0.000 0.550 122 R N 0.194 120.535 120.500 -0.265 0.000 2.193 122 R HA -0.028 4.312 4.340 0.000 0.000 0.229 122 R C 1.770 177.779 176.300 -0.486 0.000 1.110 122 R CA 1.333 57.225 56.100 -0.347 0.000 0.988 122 R CB -0.059 30.122 30.300 -0.198 0.000 0.871 122 R HN 0.411 nan 8.270 nan 0.000 0.458 123 V N -3.419 116.288 119.914 -0.346 0.000 3.121 123 V HA 0.283 4.403 4.120 0.000 0.000 0.344 123 V C -0.315 175.765 176.094 -0.023 0.000 1.390 123 V CA -0.558 61.629 62.300 -0.189 0.000 1.177 123 V CB -0.703 31.093 31.823 -0.043 0.000 1.163 123 V HN 0.192 nan 8.190 nan 0.000 0.484 124 F N -0.874 119.106 119.950 0.050 0.000 3.091 124 F HA -0.156 4.371 4.527 0.000 0.000 0.288 124 F C 0.221 176.092 175.800 0.120 0.000 0.907 124 F CA 0.569 58.640 58.000 0.119 0.000 1.028 124 F CB -1.170 37.913 39.000 0.138 0.000 1.022 124 F HN 0.377 nan 8.300 nan 0.000 0.665 125 L N 1.796 123.090 121.223 0.118 0.000 2.313 125 L HA 0.711 5.051 4.340 0.000 0.000 0.283 125 L C 0.152 177.067 176.870 0.075 0.000 1.013 125 L CA 0.215 55.085 54.840 0.049 0.000 0.816 125 L CB 1.575 43.627 42.059 -0.011 0.000 1.236 125 L HN 0.256 nan 8.230 nan 0.000 0.419 126 T N 0.493 115.103 114.554 0.093 0.000 2.908 126 T HA 0.530 4.880 4.350 0.000 0.000 0.290 126 T C 0.486 175.251 174.700 0.109 0.000 1.034 126 T CA -0.172 62.013 62.100 0.141 0.000 1.010 126 T CB 1.616 70.650 68.868 0.277 0.000 1.068 126 T HN 0.609 nan 8.240 nan 0.000 0.481 127 S N -0.014 115.787 115.700 0.169 0.000 2.749 127 S HA 0.293 4.763 4.470 0.000 0.000 0.246 127 S C -0.025 174.740 174.600 0.275 0.000 1.023 127 S CA -0.531 57.780 58.200 0.186 0.000 1.012 127 S CB -0.448 62.887 63.200 0.224 0.000 0.942 127 S HN 0.945 nan 8.310 nan 0.000 0.531 128 H N 0.435 119.598 119.070 0.154 0.000 3.141 128 H HA 0.190 4.746 4.556 0.000 0.000 0.309 128 H C -0.975 174.423 175.328 0.117 0.000 1.083 128 H CA -0.144 55.985 56.048 0.135 0.000 1.466 128 H CB 1.589 31.496 29.762 0.242 0.000 2.095 128 H HN 0.099 nan 8.280 nan 0.000 0.467 129 Q N 1.500 121.352 119.800 0.087 0.000 2.282 129 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 129 Q C 0.744 176.819 176.000 0.126 0.000 0.878 129 Q CA 0.351 56.231 55.803 0.129 0.000 0.944 129 Q CB 1.018 29.830 28.738 0.123 0.000 1.100 129 Q HN 0.657 nan 8.270 nan 0.000 0.509 130 T N -4.765 109.908 114.554 0.197 0.000 2.938 130 T HA 0.690 5.040 4.350 0.000 0.000 0.285 130 T C 1.230 176.044 174.700 0.191 0.000 1.028 130 T CA -0.334 61.874 62.100 0.181 0.000 1.005 130 T CB 1.449 70.418 68.868 0.169 0.000 1.157 130 T HN -0.063 nan 8.240 nan 0.000 0.550 131 A N 0.264 123.147 122.820 0.106 0.000 1.958 131 A HA 0.271 4.591 4.320 0.000 0.000 0.221 131 A C 2.119 179.609 177.584 -0.156 0.000 1.178 131 A CA 2.022 54.063 52.037 0.007 0.000 0.642 131 A CB -1.772 17.301 19.000 0.122 0.000 0.816 131 A HN 2.440 nan 8.150 nan 0.000 0.453 132 G N -3.704 105.055 108.800 -0.067 0.000 2.137 132 G HA2 -0.278 3.682 3.960 0.000 0.000 0.237 132 G HA3 -0.278 3.682 3.960 0.000 0.000 0.237 132 G C -0.106 174.619 174.900 -0.291 0.000 1.002 132 G CA 0.075 44.995 45.100 -0.300 0.000 0.702 132 G HN 0.502 nan 8.290 nan 0.000 0.515 133 W N -0.375 120.870 121.300 -0.091 0.000 2.190 133 W HA 0.619 5.279 4.660 0.000 0.000 0.330 133 W C 0.920 177.369 176.519 -0.116 0.000 1.299 133 W CA -0.465 56.823 57.345 -0.095 0.000 1.215 133 W CB 0.497 29.924 29.460 -0.055 0.000 1.147 133 W HN 0.103 nan 8.180 nan 0.000 0.563 134 I N 3.872 124.545 120.570 0.172 0.000 2.433 134 I HA 0.120 4.290 4.170 0.000 0.000 0.292 134 I C -0.252 175.920 176.117 0.093 0.000 1.001 134 I CA -1.135 60.151 61.300 -0.023 0.000 1.119 134 I CB 1.167 39.026 38.000 -0.235 0.000 1.289 134 I HN 0.195 nan 8.210 nan 0.000 0.438 135 D N 4.588 125.036 120.400 0.080 0.000 2.423 135 D HA 0.214 4.854 4.640 0.000 0.000 0.238 135 D C 0.289 176.690 176.300 0.169 0.000 1.142 135 D CA 0.122 54.197 54.000 0.125 0.000 0.884 135 D CB 1.076 41.956 40.800 0.134 0.000 1.199 135 D HN 0.597 nan 8.370 nan 0.000 0.438 136 A N 0.859 123.758 122.820 0.131 0.000 2.483 136 A HA 0.465 4.785 4.320 0.000 0.000 0.238 136 A C 1.478 179.148 177.584 0.143 0.000 1.070 136 A CA 0.529 52.645 52.037 0.133 0.000 0.770 136 A CB 0.012 19.062 19.000 0.085 0.000 1.008 136 A HN 0.861 nan 8.150 nan 0.000 0.497 137 G N 0.286 109.170 108.800 0.140 0.000 2.217 137 G HA2 -0.230 3.730 3.960 0.000 0.000 0.246 137 G HA3 -0.230 3.730 3.960 0.000 0.000 0.246 137 G C 0.222 175.214 174.900 0.154 0.000 0.990 137 G CA 0.325 45.496 45.100 0.118 0.000 0.627 137 G HN 1.579 nan 8.290 nan 0.000 0.522 138 F N 2.351 122.337 119.950 0.060 0.000 2.602 138 F HA 0.523 5.050 4.527 0.000 0.000 0.367 138 F C 0.576 176.372 175.800 -0.007 0.000 1.126 138 F CA 0.375 58.399 58.000 0.040 0.000 1.321 138 F CB 0.524 39.545 39.000 0.036 0.000 1.094 138 F HN 0.088 nan 8.300 nan 0.000 0.594 139 K N 4.586 124.335 120.400 -1.084 0.000 2.507 139 K HA 0.695 5.015 4.320 0.000 0.000 0.251 139 K C -0.465 175.405 176.600 -1.216 0.000 0.943 139 K CA -0.668 55.093 56.287 -0.876 0.000 0.794 139 K CB 1.763 34.075 32.500 -0.313 0.000 1.188 139 K HN 1.005 nan 8.250 nan 0.000 0.428 140 G N 1.940 110.086 108.800 -1.089 0.000 2.368 140 G HA2 -0.016 3.944 3.960 0.000 0.000 0.302 140 G HA3 -0.016 3.944 3.960 0.000 0.000 0.302 140 G C -1.542 173.320 174.900 -0.064 0.000 1.329 140 G CA -1.051 43.789 45.100 -0.433 0.000 0.935 140 G HN 0.352 nan 8.290 nan 0.000 0.590 141 K N -0.779 119.730 120.400 0.182 0.000 2.098 141 K HA 0.632 4.952 4.320 0.000 0.000 0.244 141 K C -0.044 176.669 176.600 0.188 0.000 1.014 141 K CA -0.496 55.899 56.287 0.180 0.000 0.917 141 K CB 1.143 33.726 32.500 0.138 0.000 1.072 141 K HN 0.371 nan 8.250 nan 0.000 0.477 142 I N 1.318 121.923 120.570 0.058 0.000 2.331 142 I HA 0.097 4.267 4.170 0.000 0.000 0.292 142 I C 0.041 176.081 176.117 -0.127 0.000 0.998 142 I CA -0.435 60.821 61.300 -0.072 0.000 1.267 142 I CB 1.553 39.417 38.000 -0.227 0.000 1.386 142 I HN 0.427 nan 8.210 nan 0.000 0.476 143 T N 7.589 122.083 114.554 -0.099 0.000 2.794 143 T HA 0.431 4.781 4.350 0.000 0.000 0.296 143 T C -0.002 174.606 174.700 -0.153 0.000 0.949 143 T CA -0.256 61.776 62.100 -0.114 0.000 1.101 143 T CB 0.280 69.103 68.868 -0.076 0.000 0.905 143 T HN 0.274 nan 8.240 nan 0.000 0.516 144 L N 3.452 124.571 121.223 -0.173 0.000 2.317 144 L HA 0.515 4.855 4.340 0.000 0.000 0.281 144 L C 0.171 176.971 176.870 -0.116 0.000 1.024 144 L CA -0.856 53.897 54.840 -0.146 0.000 0.810 144 L CB 1.332 43.309 42.059 -0.136 0.000 1.240 144 L HN 0.527 nan 8.230 nan 0.000 0.427 145 E N 3.710 123.838 120.200 -0.121 0.000 2.101 145 E HA 0.436 4.786 4.350 0.000 0.000 0.260 145 E C -0.853 175.729 176.600 -0.029 0.000 0.897 145 E CA -0.004 56.337 56.400 -0.099 0.000 0.744 145 E CB 1.148 30.750 29.700 -0.163 0.000 1.140 145 E HN 0.365 nan 8.360 nan 0.000 0.419 146 I N 3.132 123.694 120.570 -0.015 0.000 2.315 146 I HA 0.370 4.540 4.170 0.000 0.000 0.291 146 I C -0.588 175.477 176.117 -0.087 0.000 1.006 146 I CA -0.840 60.450 61.300 -0.017 0.000 1.265 146 I CB 0.917 38.929 38.000 0.021 0.000 1.387 146 I HN 0.129 nan 8.210 nan 0.000 0.475 147 V N 5.217 125.033 119.914 -0.164 0.000 2.808 147 V HA 0.629 4.749 4.120 0.000 0.000 0.308 147 V C -0.234 175.510 176.094 -0.584 0.000 1.099 147 V CA -0.672 61.395 62.300 -0.388 0.000 0.920 147 V CB 1.927 33.447 31.823 -0.506 0.000 1.014 147 V HN 0.805 nan 8.190 nan 0.000 0.425 148 A N 3.206 125.701 122.820 -0.541 0.000 2.304 148 A HA 0.854 5.174 4.320 0.000 0.000 0.323 148 A C -0.427 176.864 177.584 -0.487 0.000 1.195 148 A CA -0.245 51.558 52.037 -0.390 0.000 0.826 148 A CB 0.446 19.307 19.000 -0.231 0.000 1.184 148 A HN 0.784 nan 8.150 nan 0.000 0.496 149 F N 0.595 120.585 119.950 0.067 0.000 2.653 149 F HA 0.184 4.711 4.527 0.000 0.000 0.304 149 F C 1.174 176.948 175.800 -0.045 0.000 1.092 149 F CA 0.309 58.327 58.000 0.031 0.000 1.279 149 F CB 0.670 39.703 39.000 0.057 0.000 1.044 149 F HN 0.698 nan 8.300 nan 0.000 0.564 150 D N -1.074 119.382 120.400 0.092 0.000 3.118 150 D HA 0.168 4.808 4.640 0.000 0.000 0.222 150 D C 0.325 176.638 176.300 0.023 0.000 1.470 150 D CA 0.670 54.657 54.000 -0.022 0.000 1.347 150 D CB 0.805 41.511 40.800 -0.157 0.000 1.221 150 D HN -0.327 nan 8.370 nan 0.000 0.326 151 K N 0.097 120.513 120.400 0.026 0.000 2.444 151 K HA 0.526 4.846 4.320 0.000 0.000 0.252 151 K C -2.685 173.827 176.600 -0.147 0.000 0.993 151 K CA -2.110 54.168 56.287 -0.016 0.000 0.847 151 K CB 1.190 33.703 32.500 0.022 0.000 1.340 151 K HN -0.049 nan 8.250 nan 0.000 0.446 152 P HA 0.096 nan 4.420 nan 0.000 0.266 152 P C -0.795 176.299 177.300 -0.345 0.000 1.195 152 P CA -0.209 62.617 63.100 -0.457 0.000 0.768 152 P CB 0.508 31.759 31.700 -0.747 0.000 0.838 153 V N 4.672 124.397 119.914 -0.315 0.000 2.604 153 V HA 0.367 4.487 4.120 0.000 0.000 0.305 153 V C 0.266 176.190 176.094 -0.283 0.000 1.043 153 V CA -0.655 61.500 62.300 -0.242 0.000 0.888 153 V CB 1.855 33.588 31.823 -0.150 0.000 0.995 153 V HN 0.382 nan 8.190 nan 0.000 0.429 154 I N 5.286 125.694 120.570 -0.271 0.000 2.371 154 I HA 0.380 4.550 4.170 0.000 0.000 0.290 154 I C -0.497 175.441 176.117 -0.298 0.000 1.028 154 I CA -0.086 61.009 61.300 -0.342 0.000 1.345 154 I CB 0.885 38.672 38.000 -0.356 0.000 1.407 154 I HN 0.332 nan 8.210 nan 0.000 0.501 155 L N 6.837 127.849 121.223 -0.352 0.000 2.346 155 L HA 0.500 4.840 4.340 0.000 0.000 0.274 155 L C -1.144 175.547 176.870 -0.299 0.000 1.007 155 L CA -0.814 53.915 54.840 -0.185 0.000 0.818 155 L CB 1.661 43.673 42.059 -0.079 0.000 1.284 155 L HN 0.397 nan 8.230 nan 0.000 0.424 156 Y N 1.066 121.376 120.300 0.017 0.000 2.409 156 Y HA 0.313 4.863 4.550 0.000 0.000 0.339 156 Y C 0.260 176.201 175.900 0.069 0.000 1.033 156 Y CA -0.828 57.293 58.100 0.036 0.000 1.094 156 Y CB 1.548 40.021 38.460 0.021 0.000 1.210 156 Y HN 0.417 nan 8.280 nan 0.000 0.456 157 K N 2.181 122.716 120.400 0.225 0.000 2.489 157 K HA -0.068 4.252 4.320 0.000 0.000 0.278 157 K C 0.088 176.776 176.600 0.147 0.000 1.000 157 K CA 0.912 57.304 56.287 0.176 0.000 1.012 157 K CB -0.140 32.451 32.500 0.151 0.000 0.903 157 K HN 0.999 nan 8.250 nan 0.000 0.485 158 N N 0.642 119.409 118.700 0.112 0.000 2.936 158 N HA -0.299 4.441 4.740 0.000 0.000 0.236 158 N C -0.682 174.883 175.510 0.091 0.000 0.930 158 N CA 1.129 54.239 53.050 0.100 0.000 0.966 158 N CB -0.844 37.702 38.487 0.097 0.000 1.090 158 N HN 0.835 nan 8.380 nan 0.000 0.592 159 Q N 1.372 121.228 119.800 0.092 0.000 2.417 159 Q HA 0.250 4.590 4.340 0.000 0.000 0.241 159 Q C -0.386 175.608 176.000 -0.010 0.000 1.008 159 Q CA -0.395 55.437 55.803 0.049 0.000 0.901 159 Q CB 0.723 29.517 28.738 0.093 0.000 1.259 159 Q HN 0.145 nan 8.270 nan 0.000 0.489 160 R N 1.428 121.868 120.500 -0.101 0.000 2.449 160 R HA 0.104 4.444 4.340 0.000 0.000 0.296 160 R C 0.169 176.413 176.300 -0.093 0.000 1.047 160 R CA -0.033 55.950 56.100 -0.196 0.000 1.018 160 R CB 0.359 30.453 30.300 -0.344 0.000 0.962 160 R HN 0.745 nan 8.270 nan 0.000 0.428 161 I N 0.564 121.106 120.570 -0.047 0.000 4.312 161 I HA 0.268 4.439 4.170 0.000 0.000 0.324 161 I C 0.557 176.697 176.117 0.038 0.000 1.298 161 I CA 0.575 61.889 61.300 0.024 0.000 1.231 161 I CB 0.990 39.038 38.000 0.080 0.000 1.152 161 I HN 0.741 nan 8.210 nan 0.000 0.421 162 G N -0.479 108.323 108.800 0.002 0.000 2.570 162 G HA2 0.578 4.538 3.960 0.000 0.000 0.310 162 G HA3 0.578 4.538 3.960 0.000 0.000 0.310 162 G C -1.780 172.996 174.900 -0.207 0.000 1.266 162 G CA -0.516 44.496 45.100 -0.147 0.000 0.825 162 G HN 0.052 nan 8.290 nan 0.000 0.483 163 Q N -1.076 118.490 119.800 -0.390 0.000 2.416 163 Q HA 0.678 5.018 4.340 0.000 0.000 0.281 163 Q C -1.093 174.719 176.000 -0.313 0.000 1.067 163 Q CA -0.454 55.187 55.803 -0.270 0.000 0.809 163 Q CB 2.983 31.565 28.738 -0.260 0.000 1.418 163 Q HN 0.470 nan 8.270 nan 0.000 0.411 164 L N 2.100 123.210 121.223 -0.188 0.000 2.307 164 L HA 0.594 4.934 4.340 0.000 0.000 0.284 164 L C -0.971 175.558 176.870 -0.568 0.000 1.023 164 L CA -0.788 53.815 54.840 -0.395 0.000 0.810 164 L CB 0.976 42.801 42.059 -0.389 0.000 1.231 164 L HN 0.513 nan 8.230 nan 0.000 0.423 165 I N 3.299 123.487 120.570 -0.637 0.000 2.378 165 I HA 0.354 4.524 4.170 0.000 0.000 0.291 165 I C -0.563 175.252 176.117 -0.502 0.000 0.992 165 I CA 0.047 61.080 61.300 -0.446 0.000 1.154 165 I CB 1.172 38.973 38.000 -0.331 0.000 1.315 165 I HN 0.175 nan 8.210 nan 0.000 0.448 166 F N 4.138 124.085 119.950 -0.004 0.000 2.420 166 F HA 0.626 5.153 4.527 0.000 0.000 0.342 166 F C 0.665 176.497 175.800 0.053 0.000 1.113 166 F CA -0.500 57.514 58.000 0.023 0.000 1.059 166 F CB 1.755 40.725 39.000 -0.050 0.000 1.128 166 F HN 0.359 nan 8.300 nan 0.000 0.475 167 S N 3.158 119.037 115.700 0.298 0.000 2.513 167 S HA 0.477 4.947 4.470 0.000 0.000 0.299 167 S C -0.662 174.012 174.600 0.122 0.000 1.087 167 S CA -0.947 57.376 58.200 0.205 0.000 1.012 167 S CB 0.884 64.242 63.200 0.263 0.000 1.044 167 S HN 0.496 nan 8.310 nan 0.000 0.485 168 K N 2.952 123.391 120.400 0.064 0.000 2.237 168 K HA 0.369 4.689 4.320 0.000 0.000 0.270 168 K C -0.344 176.272 176.600 0.026 0.000 1.015 168 K CA -0.326 55.989 56.287 0.047 0.000 0.949 168 K CB 0.610 33.136 32.500 0.043 0.000 0.976 168 K HN 0.600 nan 8.250 nan 0.000 0.472 169 L N 2.722 123.960 121.223 0.026 0.000 2.379 169 L HA 0.120 4.460 4.340 0.000 0.000 0.269 169 L C 1.643 178.513 176.870 -0.000 0.000 1.084 169 L CA -0.450 54.387 54.840 -0.004 0.000 0.802 169 L CB 0.793 42.852 42.059 0.001 0.000 1.175 169 L HN 0.516 nan 8.230 nan 0.000 0.448 170 L N 0.929 122.142 121.223 -0.016 0.000 2.141 170 L HA -0.000 4.340 4.340 0.000 0.000 0.209 170 L C 0.551 177.419 176.870 -0.003 0.000 1.094 170 L CA 1.430 56.264 54.840 -0.010 0.000 0.763 170 L CB 0.052 42.098 42.059 -0.020 0.000 0.908 170 L HN 0.595 nan 8.230 nan 0.000 0.437 171 S N -1.384 114.314 115.700 -0.005 0.000 2.607 171 S HA 0.532 5.002 4.470 0.000 0.000 0.273 171 S C -2.745 171.855 174.600 0.001 0.000 1.148 171 S CA -0.937 57.261 58.200 -0.002 0.000 0.833 171 S CB 1.804 64.999 63.200 -0.007 0.000 1.130 171 S HN -0.009 nan 8.310 nan 0.000 0.470 172 P HA 0.371 nan 4.420 nan 0.000 0.271 172 P C -1.109 176.188 177.300 -0.004 0.000 1.216 172 P CA -0.119 62.982 63.100 0.001 0.000 0.771 172 P CB 0.391 32.088 31.700 -0.005 0.000 0.864 173 A N 2.314 125.133 122.820 -0.001 0.000 2.294 173 A HA 0.349 4.669 4.320 0.000 0.000 0.330 173 A C -0.054 177.524 177.584 -0.010 0.000 1.133 173 A CA -0.521 51.515 52.037 -0.003 0.000 0.836 173 A CB 0.391 19.394 19.000 0.006 0.000 1.190 173 A HN 0.519 nan 8.150 nan 0.000 0.492 174 D N 1.623 122.018 120.400 -0.008 0.000 2.339 174 D HA 0.196 4.836 4.640 0.000 0.000 0.241 174 D C 1.215 177.514 176.300 -0.002 0.000 1.183 174 D CA -0.099 53.892 54.000 -0.016 0.000 0.859 174 D CB 1.096 41.894 40.800 -0.004 0.000 1.067 174 D HN 0.366 nan 8.370 nan 0.000 0.484 175 V N 2.283 122.181 119.914 -0.026 0.000 3.444 175 V HA 0.255 4.375 4.120 0.000 0.000 0.271 175 V C 1.409 177.561 176.094 0.096 0.000 1.188 175 V CA 1.009 63.319 62.300 0.017 0.000 1.168 175 V CB -0.534 31.270 31.823 -0.031 0.000 0.810 175 V HN 0.774 nan 8.190 nan 0.000 0.500 176 G N -0.466 108.386 108.800 0.087 0.000 2.316 176 G HA2 -0.160 3.800 3.960 0.000 0.000 0.203 176 G HA3 -0.160 3.800 3.960 0.000 0.000 0.203 176 G C -0.032 175.021 174.900 0.254 0.000 0.999 176 G CA 0.223 45.426 45.100 0.172 0.000 0.649 176 G HN 1.512 nan 8.290 nan 0.000 0.489 177 Y N 0.147 120.457 120.300 0.016 0.000 2.656 177 Y HA 0.772 5.322 4.550 0.000 0.000 0.334 177 Y C -0.461 175.444 175.900 0.010 0.000 1.179 177 Y CA -1.209 56.898 58.100 0.012 0.000 1.050 177 Y CB 0.883 39.350 38.460 0.011 0.000 1.308 177 Y HN 0.888 nan 8.280 nan 0.000 0.456 178 S N 0.123 115.816 115.700 -0.012 0.000 2.549 178 S HA 0.820 5.290 4.470 0.000 0.000 0.280 178 S C -1.588 173.038 174.600 0.044 0.000 1.109 178 S CA -0.935 57.209 58.200 -0.092 0.000 0.905 178 S CB 2.490 65.661 63.200 -0.049 0.000 1.081 178 S HN 0.734 nan 8.310 nan 0.000 0.477 179 E N 0.924 121.132 120.200 0.014 0.000 2.293 179 E HA 0.675 5.025 4.350 0.000 0.000 0.270 179 E C -0.606 176.008 176.600 0.023 0.000 0.879 179 E CA -0.957 55.480 56.400 0.062 0.000 0.756 179 E CB 1.983 31.747 29.700 0.106 0.000 1.208 179 E HN 0.512 nan 8.360 nan 0.000 0.428 180 R N 0.931 121.446 120.500 0.026 0.000 3.066 180 R HA 0.523 4.863 4.340 0.000 0.000 0.143 180 R C -0.555 175.754 176.300 0.014 0.000 1.187 180 R CA -0.472 55.636 56.100 0.013 0.000 0.722 180 R CB 0.579 30.884 30.300 0.009 0.000 1.366 180 R HN 0.573 nan 8.270 nan 0.000 0.421 181 K N -1.653 118.753 120.400 0.010 0.000 2.428 181 K HA 0.512 4.832 4.320 0.000 0.000 0.279 181 K C -0.822 175.782 176.600 0.007 0.000 1.041 181 K CA -0.920 55.372 56.287 0.009 0.000 0.887 181 K CB 0.988 33.491 32.500 0.005 0.000 1.535 181 K HN 0.253 nan 8.250 nan 0.000 0.417 182 T N 0.000 114.557 114.554 0.006 0.000 3.816 182 T HA 0.000 4.350 4.350 0.000 0.000 0.228 182 T CA 0.000 62.103 62.100 0.004 0.000 1.349 182 T CB 0.000 68.870 68.868 0.003 0.000 0.612 182 T HN 0.000 nan 8.240 nan 0.000 0.658