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 2zjp_1_D DATA FIRST_RESID 3 DATA SEQUENCE QLKTKYNDQV RPALMQQFGY SSVMAVPRIE KIVVNEGLGS SKEDSKAIDK DATA SEQUENCE AAKELALITL QKPIITKAKK SISNFKLRQG MPVGIKVTLR GERMYVFLEK DATA SEQUENCE LINIGLPRIR DFRGINPNAF DGRGNYNLGI KEQLIFPEIT YDMVDKTRGM DATA SEQUENCE DITIVTTAKT DEEARALLQS MGLPFRK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.959 176.000 -0.069 0.000 1.003 3 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 3 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 4 L N 0.457 121.631 121.223 -0.083 0.000 0.586 4 L HA -0.238 4.102 4.340 0.000 0.000 0.356 4 L C 0.218 176.987 176.870 -0.168 0.000 0.937 4 L CA 2.284 57.040 54.840 -0.140 0.000 1.223 4 L CB -0.126 41.802 42.059 -0.220 0.000 0.018 4 L HN 0.590 nan 8.230 nan 0.000 0.091 5 K N -1.635 118.645 120.400 -0.199 0.000 3.114 5 K HA -0.186 4.134 4.320 0.000 0.000 0.348 5 K C 0.897 177.515 176.600 0.030 0.000 0.663 5 K CA 1.228 57.438 56.287 -0.127 0.000 1.509 5 K CB -1.690 30.748 32.500 -0.104 0.000 1.062 5 K HN 0.874 nan 8.250 nan 0.000 0.524 6 T N 1.188 115.739 114.554 -0.006 0.000 2.706 6 T HA -0.003 4.347 4.350 0.000 0.000 0.255 6 T C 1.373 176.073 174.700 -0.000 0.000 1.048 6 T CA 1.481 63.581 62.100 -0.000 0.000 1.153 6 T CB -0.165 68.696 68.868 -0.012 0.000 0.865 6 T HN 0.294 nan 8.240 nan 0.000 0.414 7 K N 0.291 120.687 120.400 -0.007 0.000 2.218 7 K HA -0.168 4.152 4.320 0.000 0.000 0.205 7 K C 2.076 178.683 176.600 0.012 0.000 1.046 7 K CA 1.287 57.568 56.287 -0.009 0.000 0.933 7 K CB -0.362 32.130 32.500 -0.014 0.000 0.728 7 K HN 0.351 nan 8.250 nan 0.000 0.454 8 Y N 2.906 123.134 120.300 -0.119 0.000 2.014 8 Y HA -0.324 4.226 4.550 0.000 0.000 0.270 8 Y C 1.829 177.675 175.900 -0.089 0.000 1.145 8 Y CA 1.579 59.604 58.100 -0.125 0.000 1.106 8 Y CB -0.656 37.684 38.460 -0.200 0.000 0.968 8 Y HN 0.083 nan 8.280 nan 0.000 0.484 9 N N 0.817 119.387 118.700 -0.217 0.000 1.997 9 N HA -0.201 4.539 4.740 0.000 0.000 0.198 9 N C 1.245 176.636 175.510 -0.198 0.000 1.063 9 N CA 1.793 54.667 53.050 -0.294 0.000 0.860 9 N CB -1.033 37.374 38.487 -0.133 0.000 1.063 9 N HN 0.435 nan 8.380 nan 0.000 0.424 10 D N 1.167 121.505 120.400 -0.103 0.000 2.498 10 D HA -0.222 4.418 4.640 0.000 0.000 0.250 10 D C 1.965 178.221 176.300 -0.073 0.000 1.304 10 D CA 1.591 55.548 54.000 -0.070 0.000 1.093 10 D CB -0.624 40.151 40.800 -0.041 0.000 1.746 10 D HN 0.316 nan 8.370 nan 0.000 0.594 11 Q N -0.558 119.211 119.800 -0.052 0.000 2.315 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.213 11 Q C 1.880 177.846 176.000 -0.057 0.000 0.994 11 Q CA 1.218 56.996 55.803 -0.041 0.000 0.906 11 Q CB -0.103 28.619 28.738 -0.027 0.000 0.918 11 Q HN 0.224 nan 8.270 nan 0.000 0.427 12 V N -0.584 119.263 119.914 -0.111 0.000 2.804 12 V HA -0.092 4.028 4.120 0.000 0.000 0.218 12 V C 1.973 177.954 176.094 -0.189 0.000 1.159 12 V CA 0.718 62.924 62.300 -0.157 0.000 1.223 12 V CB -0.834 30.832 31.823 -0.262 0.000 0.917 12 V HN 0.230 nan 8.190 nan 0.000 0.510 13 R N 0.991 121.317 120.500 -0.290 0.000 2.248 13 R HA -0.283 4.057 4.340 0.000 0.000 0.236 13 R C -0.139 176.075 176.300 -0.144 0.000 1.111 13 R CA 3.230 59.168 56.100 -0.271 0.000 0.894 13 R CB -1.818 28.325 30.300 -0.262 0.000 0.905 13 R HN 0.392 nan 8.270 nan 0.000 0.426 14 P HA -0.147 nan 4.420 nan 0.000 0.210 14 P C 1.093 178.400 177.300 0.011 0.000 1.185 14 P CA 2.346 65.427 63.100 -0.031 0.000 0.924 14 P CB -0.335 31.346 31.700 -0.031 0.000 0.786 15 A N -0.572 122.250 122.820 0.004 0.000 1.954 15 A HA -0.270 4.050 4.320 0.000 0.000 0.222 15 A C 2.257 179.920 177.584 0.133 0.000 1.199 15 A CA 2.083 54.146 52.037 0.044 0.000 0.657 15 A CB -1.893 17.120 19.000 0.022 0.000 0.823 15 A HN 0.103 nan 8.150 nan 0.000 0.463 16 L N -2.324 118.968 121.223 0.115 0.000 1.955 16 L HA -0.247 4.093 4.340 0.000 0.000 0.213 16 L C 2.800 179.954 176.870 0.474 0.000 1.072 16 L CA 2.008 57.009 54.840 0.269 0.000 0.755 16 L CB -0.655 41.286 42.059 -0.196 0.000 0.888 16 L HN 0.335 nan 8.230 nan 0.000 0.432 17 M N -0.565 119.201 119.600 0.276 0.000 2.195 17 M HA -0.189 4.291 4.480 0.000 0.000 0.260 17 M C 1.619 178.044 176.300 0.207 0.000 1.066 17 M CA 1.443 56.916 55.300 0.289 0.000 1.089 17 M CB -0.420 32.283 32.600 0.171 0.000 1.377 17 M HN 0.166 nan 8.290 nan 0.000 0.411 18 Q N -0.548 119.348 119.800 0.160 0.000 2.239 18 Q HA 0.060 4.400 4.340 0.000 0.000 0.219 18 Q C 0.981 177.038 176.000 0.095 0.000 0.901 18 Q CA 0.392 56.252 55.803 0.095 0.000 0.949 18 Q CB 0.071 28.843 28.738 0.057 0.000 1.038 18 Q HN 0.670 nan 8.270 nan 0.000 0.458 19 Q N -2.023 117.873 119.800 0.161 0.000 1.812 19 Q HA 0.148 4.489 4.340 0.000 0.000 0.196 19 Q C -0.420 175.468 176.000 -0.186 0.000 0.679 19 Q CA 0.109 55.919 55.803 0.011 0.000 0.793 19 Q CB 0.788 29.594 28.738 0.113 0.000 1.215 19 Q HN 0.154 nan 8.270 nan 0.000 0.412 20 F N -0.919 119.042 119.950 0.018 0.000 3.248 20 F HA 0.752 5.279 4.527 0.000 0.000 0.244 20 F C 0.510 176.262 175.800 -0.080 0.000 1.581 20 F CA -0.215 57.752 58.000 -0.054 0.000 0.959 20 F CB 1.043 40.005 39.000 -0.063 0.000 1.844 20 F HN -0.168 nan 8.300 nan 0.000 0.343 21 G N -0.195 108.648 108.800 0.071 0.000 4.144 21 G HA2 0.286 4.246 3.960 0.000 0.000 0.261 21 G HA3 0.286 4.246 3.960 0.000 0.000 0.261 21 G C -2.115 172.718 174.900 -0.111 0.000 3.644 21 G CA -0.451 44.651 45.100 0.003 0.000 0.583 21 G HN 0.251 nan 8.290 nan 0.000 0.247 22 Y N 1.164 121.488 120.300 0.040 0.000 2.365 22 Y HA 0.310 4.860 4.550 0.000 0.000 0.340 22 Y C 1.774 177.673 175.900 -0.002 0.000 1.016 22 Y CA -0.012 58.088 58.100 -0.001 0.000 1.196 22 Y CB 1.829 40.258 38.460 -0.052 0.000 1.167 22 Y HN 0.319 nan 8.280 nan 0.000 0.509 23 S N 0.933 116.695 115.700 0.104 0.000 2.500 23 S HA -0.070 4.400 4.470 0.000 0.000 0.239 23 S C 0.435 175.079 174.600 0.074 0.000 0.989 23 S CA 0.758 58.998 58.200 0.067 0.000 0.951 23 S CB -0.097 63.127 63.200 0.041 0.000 0.759 23 S HN 0.567 nan 8.310 nan 0.000 0.523 24 S N -0.878 114.887 115.700 0.108 0.000 2.697 24 S HA 0.427 4.897 4.470 0.000 0.000 0.289 24 S C 0.888 175.504 174.600 0.027 0.000 1.149 24 S CA -0.497 57.739 58.200 0.060 0.000 0.850 24 S CB 1.951 65.178 63.200 0.044 0.000 1.151 24 S HN 0.087 nan 8.310 nan 0.000 0.491 25 V N -1.453 118.446 119.914 -0.024 0.000 3.263 25 V HA 0.201 4.321 4.120 0.000 0.000 0.248 25 V C 1.491 177.518 176.094 -0.113 0.000 1.145 25 V CA 0.369 62.618 62.300 -0.084 0.000 1.107 25 V CB -0.523 31.264 31.823 -0.060 0.000 0.797 25 V HN 0.690 nan 8.190 nan 0.000 0.467 26 M N 1.515 121.079 119.600 -0.061 0.000 2.248 26 M HA 0.233 4.713 4.480 0.000 0.000 0.265 26 M C 2.384 178.646 176.300 -0.063 0.000 1.079 26 M CA 1.918 57.188 55.300 -0.051 0.000 1.150 26 M CB -1.020 31.571 32.600 -0.016 0.000 1.366 26 M HN 0.500 nan 8.290 nan 0.000 0.433 27 A N 0.498 123.301 122.820 -0.029 0.000 2.259 27 A HA 0.097 4.417 4.320 0.000 0.000 0.212 27 A C 0.954 178.494 177.584 -0.073 0.000 1.178 27 A CA 0.392 52.439 52.037 0.017 0.000 0.734 27 A CB -0.773 18.297 19.000 0.117 0.000 0.774 27 A HN 0.231 nan 8.150 nan 0.000 0.481 28 V N 0.882 120.594 119.914 -0.336 0.000 2.509 28 V HA 0.221 4.341 4.120 0.000 0.000 0.284 28 V C -2.319 173.533 176.094 -0.403 0.000 1.047 28 V CA -1.841 60.001 62.300 -0.763 0.000 0.952 28 V CB 1.172 32.424 31.823 -0.953 0.000 0.988 28 V HN 0.147 nan 8.190 nan 0.000 0.469 29 P HA 0.162 nan 4.420 nan 0.000 0.262 29 P C -0.281 176.952 177.300 -0.111 0.000 1.182 29 P CA 0.495 63.504 63.100 -0.151 0.000 0.761 29 P CB 0.514 32.147 31.700 -0.112 0.000 0.795 30 R N 2.745 123.256 120.500 0.017 0.000 3.415 30 R HA 0.696 5.036 4.340 0.000 0.000 0.229 30 R C -0.362 176.057 176.300 0.200 0.000 1.651 30 R CA -1.027 55.187 56.100 0.190 0.000 0.998 30 R CB 0.856 31.278 30.300 0.204 0.000 1.805 30 R HN 0.288 nan 8.270 nan 0.000 0.534 31 I N 1.254 121.948 120.570 0.205 0.000 2.493 31 I HA 0.144 4.314 4.170 0.000 0.000 0.279 31 I C 0.846 176.956 176.117 -0.010 0.000 1.045 31 I CA -0.219 61.133 61.300 0.086 0.000 1.106 31 I CB 1.914 39.956 38.000 0.070 0.000 1.216 31 I HN 0.765 nan 8.210 nan 0.000 0.459 32 E N 6.908 127.112 120.200 0.006 0.000 2.017 32 E HA -0.135 4.215 4.350 0.000 0.000 0.193 32 E C 0.249 176.813 176.600 -0.060 0.000 0.997 32 E CA 1.466 57.853 56.400 -0.021 0.000 0.804 32 E CB 0.463 30.166 29.700 0.005 0.000 0.757 32 E HN 0.689 nan 8.360 nan 0.000 0.448 33 K N -1.236 119.144 120.400 -0.034 0.000 2.597 33 K HA 0.358 4.678 4.320 0.000 0.000 0.282 33 K C -1.462 175.140 176.600 0.004 0.000 0.975 33 K CA -0.836 55.427 56.287 -0.040 0.000 0.867 33 K CB 1.177 33.660 32.500 -0.028 0.000 1.465 33 K HN -0.093 nan 8.250 nan 0.000 0.417 34 I N 2.414 122.994 120.570 0.017 0.000 2.436 34 I HA 0.382 4.553 4.170 0.000 0.000 0.289 34 I C -0.520 175.645 176.117 0.080 0.000 1.010 34 I CA -0.928 60.414 61.300 0.069 0.000 1.098 34 I CB 1.541 39.601 38.000 0.100 0.000 1.266 34 I HN 0.522 nan 8.210 nan 0.000 0.434 35 V N 6.562 126.522 119.914 0.075 0.000 2.815 35 V HA 0.555 4.675 4.120 0.000 0.000 0.314 35 V C -0.121 176.017 176.094 0.074 0.000 1.064 35 V CA -0.818 61.517 62.300 0.057 0.000 0.952 35 V CB 2.833 34.674 31.823 0.030 0.000 1.020 35 V HN 0.386 nan 8.190 nan 0.000 0.439 36 V N 3.213 123.156 119.914 0.047 0.000 2.340 36 V HA 0.315 4.435 4.120 0.000 0.000 0.277 36 V C 0.046 176.151 176.094 0.020 0.000 1.017 36 V CA -0.495 61.836 62.300 0.052 0.000 0.820 36 V CB 0.882 32.726 31.823 0.035 0.000 1.028 36 V HN 0.937 nan 8.190 nan 0.000 0.436 37 N N 2.819 121.530 118.700 0.019 0.000 2.518 37 N HA 0.305 5.045 4.740 0.000 0.000 0.283 37 N C -0.367 175.144 175.510 0.002 0.000 1.119 37 N CA -0.368 52.683 53.050 0.003 0.000 0.983 37 N CB 1.189 39.674 38.487 -0.004 0.000 1.139 37 N HN 0.561 nan 8.380 nan 0.000 0.465 38 E N 2.056 122.251 120.200 -0.009 0.000 3.651 38 E HA 0.263 4.613 4.350 0.000 0.000 0.220 38 E C -0.386 176.204 176.600 -0.017 0.000 1.222 38 E CA -0.529 55.863 56.400 -0.013 0.000 1.114 38 E CB 0.305 29.992 29.700 -0.021 0.000 1.278 38 E HN 0.696 nan 8.360 nan 0.000 0.412 39 G N 3.048 111.838 108.800 -0.016 0.000 3.180 39 G HA2 0.234 4.194 3.960 0.000 0.000 0.252 39 G HA3 0.234 4.194 3.960 0.000 0.000 0.252 39 G C 0.468 175.356 174.900 -0.019 0.000 0.871 39 G CA -0.135 44.954 45.100 -0.018 0.000 1.979 39 G HN 0.314 nan 8.290 nan 0.000 0.624 40 L N 0.715 121.926 121.223 -0.019 0.000 2.584 40 L HA 0.773 5.113 4.340 0.000 0.000 0.153 40 L C 1.904 178.764 176.870 -0.016 0.000 1.336 40 L CA 0.079 54.908 54.840 -0.019 0.000 2.295 40 L CB -1.490 40.557 42.059 -0.020 0.000 2.581 40 L HN 0.475 nan 8.230 nan 0.000 0.640 41 G N -1.504 107.288 108.800 -0.013 0.000 2.596 41 G HA2 -0.241 3.719 3.960 0.000 0.000 0.334 41 G HA3 -0.241 3.719 3.960 0.000 0.000 0.334 41 G C 0.800 175.696 174.900 -0.007 0.000 1.351 41 G CA 2.100 47.194 45.100 -0.009 0.000 0.965 41 G HN 1.227 nan 8.290 nan 0.000 0.533 42 S N -2.389 113.309 115.700 -0.003 0.000 4.157 42 S HA -0.375 4.095 4.470 0.000 0.000 0.521 42 S C 2.200 176.803 174.600 0.005 0.000 1.858 42 S CA 3.686 61.887 58.200 0.001 0.000 4.242 42 S CB -1.819 61.378 63.200 -0.006 0.000 0.300 42 S HN 2.556 nan 8.310 nan 0.000 0.454 43 S N 2.184 117.883 115.700 -0.002 0.000 2.660 43 S HA 0.252 4.722 4.470 0.000 0.000 0.228 43 S C 0.180 174.781 174.600 0.002 0.000 0.966 43 S CA 0.639 58.840 58.200 0.001 0.000 0.940 43 S CB -0.259 62.935 63.200 -0.009 0.000 0.773 43 S HN 0.606 nan 8.310 nan 0.000 0.535 44 K N 1.372 121.772 120.400 0.000 0.000 2.832 44 K HA 0.200 4.520 4.320 0.000 0.000 0.243 44 K C -1.294 175.305 176.600 -0.000 0.000 1.117 44 K CA -0.006 56.281 56.287 -0.000 0.000 1.068 44 K CB 1.124 33.622 32.500 -0.004 0.000 1.286 44 K HN 0.252 nan 8.250 nan 0.000 0.553 45 E N 3.349 123.551 120.200 0.002 0.000 1.802 45 E HA 0.011 4.361 4.350 0.000 0.000 0.265 45 E C -0.920 175.680 176.600 -0.000 0.000 1.168 45 E CA -0.110 56.291 56.400 0.001 0.000 1.033 45 E CB 0.193 29.895 29.700 0.004 0.000 1.095 45 E HN 0.304 nan 8.360 nan 0.000 0.436 46 D N 2.745 123.144 120.400 -0.003 0.000 2.464 46 D HA 0.005 4.645 4.640 0.000 0.000 0.243 46 D C 0.817 177.114 176.300 -0.006 0.000 1.104 46 D CA -0.141 53.856 54.000 -0.004 0.000 0.883 46 D CB 1.766 42.564 40.800 -0.004 0.000 1.050 46 D HN 0.366 nan 8.370 nan 0.000 0.524 47 S N 1.310 117.007 115.700 -0.005 0.000 2.584 47 S HA -0.155 4.315 4.470 0.000 0.000 0.240 47 S C 1.213 175.808 174.600 -0.008 0.000 0.975 47 S CA 0.662 58.858 58.200 -0.007 0.000 0.949 47 S CB 0.045 63.241 63.200 -0.006 0.000 0.761 47 S HN 0.357 nan 8.310 nan 0.000 0.536 48 K N 1.498 121.894 120.400 -0.008 0.000 2.172 48 K HA 0.433 4.753 4.320 0.000 0.000 0.203 48 K C 2.522 179.116 176.600 -0.011 0.000 1.040 48 K CA 0.641 56.923 56.287 -0.009 0.000 0.974 48 K CB -0.609 31.887 32.500 -0.008 0.000 0.857 48 K HN 0.271 nan 8.250 nan 0.000 0.464 49 A N 2.304 125.118 122.820 -0.009 0.000 1.948 49 A HA -0.161 4.159 4.320 0.000 0.000 0.220 49 A C 2.216 179.791 177.584 -0.015 0.000 1.177 49 A CA 1.402 53.433 52.037 -0.011 0.000 0.636 49 A CB -1.023 17.971 19.000 -0.009 0.000 0.815 49 A HN 0.258 nan 8.150 nan 0.000 0.449 50 I N 0.241 120.802 120.570 -0.014 0.000 2.300 50 I HA -0.341 3.829 4.170 0.000 0.000 0.252 50 I C 1.757 177.862 176.117 -0.020 0.000 1.119 50 I CA 1.679 62.969 61.300 -0.017 0.000 1.384 50 I CB -0.655 37.337 38.000 -0.014 0.000 1.062 50 I HN 0.361 nan 8.210 nan 0.000 0.426 51 D N 0.963 121.352 120.400 -0.018 0.000 2.097 51 D HA -0.177 4.463 4.640 0.000 0.000 0.197 51 D C 2.088 178.373 176.300 -0.025 0.000 0.984 51 D CA 0.864 54.852 54.000 -0.020 0.000 0.826 51 D CB -0.339 40.450 40.800 -0.018 0.000 0.973 51 D HN 0.252 nan 8.370 nan 0.000 0.460 52 K N 1.245 121.631 120.400 -0.023 0.000 2.030 52 K HA -0.255 4.065 4.320 0.000 0.000 0.222 52 K C 1.968 178.543 176.600 -0.040 0.000 1.056 52 K CA 1.696 57.967 56.287 -0.027 0.000 0.957 52 K CB -0.426 32.061 32.500 -0.022 0.000 0.727 52 K HN 0.061 nan 8.250 nan 0.000 0.452 53 A N 0.653 123.448 122.820 -0.042 0.000 1.830 53 A HA -0.152 4.168 4.320 0.000 0.000 0.214 53 A C 2.336 179.888 177.584 -0.053 0.000 1.218 53 A CA 3.031 55.037 52.037 -0.053 0.000 0.628 53 A CB -1.481 17.492 19.000 -0.044 0.000 0.860 53 A HN 0.533 nan 8.150 nan 0.000 0.454 54 A N -0.582 122.212 122.820 -0.043 0.000 1.900 54 A HA -0.371 3.949 4.320 0.000 0.000 0.225 54 A C 2.102 179.659 177.584 -0.045 0.000 1.414 54 A CA 2.927 54.939 52.037 -0.042 0.000 0.702 54 A CB -0.857 18.123 19.000 -0.033 0.000 0.845 54 A HN 0.514 nan 8.150 nan 0.000 0.478 55 K N -0.523 119.854 120.400 -0.038 0.000 2.000 55 K HA -0.223 4.097 4.320 0.000 0.000 0.218 55 K C 1.913 178.488 176.600 -0.043 0.000 1.053 55 K CA 2.065 58.331 56.287 -0.036 0.000 0.946 55 K CB -0.806 31.676 32.500 -0.030 0.000 0.723 55 K HN 0.787 nan 8.250 nan 0.000 0.446 56 E N 0.696 120.865 120.200 -0.053 0.000 2.017 56 E HA -0.135 4.215 4.350 0.000 0.000 0.193 56 E C 2.294 178.848 176.600 -0.078 0.000 0.997 56 E CA 1.121 57.479 56.400 -0.069 0.000 0.804 56 E CB -0.242 29.399 29.700 -0.099 0.000 0.757 56 E HN 0.157 nan 8.360 nan 0.000 0.448 57 L N 0.710 121.881 121.223 -0.088 0.000 2.021 57 L HA -0.290 4.050 4.340 0.000 0.000 0.215 57 L C 2.631 179.436 176.870 -0.107 0.000 1.074 57 L CA 1.310 56.092 54.840 -0.096 0.000 0.760 57 L CB -0.709 41.299 42.059 -0.084 0.000 0.889 57 L HN 0.183 nan 8.230 nan 0.000 0.433 58 A N 0.037 122.808 122.820 -0.081 0.000 1.933 58 A HA -0.128 4.192 4.320 0.000 0.000 0.218 58 A C 2.185 179.730 177.584 -0.065 0.000 1.175 58 A CA 1.478 53.470 52.037 -0.075 0.000 0.628 58 A CB -0.632 18.337 19.000 -0.052 0.000 0.814 58 A HN 0.430 nan 8.150 nan 0.000 0.444 59 L N -0.233 120.963 121.223 -0.046 0.000 2.492 59 L HA 0.061 4.401 4.340 0.000 0.000 0.223 59 L C 2.150 179.020 176.870 0.000 0.000 1.132 59 L CA 0.620 55.448 54.840 -0.019 0.000 0.850 59 L CB -0.289 41.765 42.059 -0.008 0.000 0.966 59 L HN 0.660 nan 8.230 nan 0.000 0.454 60 I N -4.144 116.412 120.570 -0.024 0.000 3.526 60 I HA 0.041 4.211 4.170 0.000 0.000 0.294 60 I C 2.023 178.027 176.117 -0.187 0.000 1.229 60 I CA 0.891 62.217 61.300 0.043 0.000 1.408 60 I CB -0.155 37.946 38.000 0.167 0.000 1.127 60 I HN 0.087 nan 8.210 nan 0.000 0.439 61 T N -1.239 113.082 114.554 -0.388 0.000 2.990 61 T HA 0.380 4.730 4.350 0.000 0.000 0.250 61 T C 0.893 175.430 174.700 -0.271 0.000 1.041 61 T CA -0.098 61.581 62.100 -0.703 0.000 1.010 61 T CB 0.008 68.488 68.868 -0.647 0.000 1.003 61 T HN 0.298 nan 8.240 nan 0.000 0.499 62 L N 0.720 121.855 121.223 -0.145 0.000 3.468 62 L HA -0.137 4.203 4.340 0.000 0.000 0.537 62 L C -0.485 176.343 176.870 -0.070 0.000 1.321 62 L CA 0.127 54.927 54.840 -0.066 0.000 0.899 62 L CB -2.208 39.839 42.059 -0.020 0.000 1.635 62 L HN 0.620 nan 8.230 nan 0.000 0.856 63 Q N 0.469 120.219 119.800 -0.083 0.000 2.541 63 Q HA 0.261 4.601 4.340 0.000 0.000 0.259 63 Q C -1.035 174.926 176.000 -0.064 0.000 0.974 63 Q CA -0.916 54.846 55.803 -0.068 0.000 0.955 63 Q CB 2.129 30.821 28.738 -0.077 0.000 1.517 63 Q HN 0.234 nan 8.270 nan 0.000 0.412 64 K N 4.529 124.901 120.400 -0.046 0.000 2.349 64 K HA 0.343 4.663 4.320 0.000 0.000 0.289 64 K C -2.173 174.403 176.600 -0.041 0.000 1.064 64 K CA -1.180 55.083 56.287 -0.041 0.000 0.947 64 K CB 0.677 33.159 32.500 -0.030 0.000 1.007 64 K HN 0.344 nan 8.250 nan 0.000 0.478 65 P HA 0.200 nan 4.420 nan 0.000 0.282 65 P C -0.464 176.818 177.300 -0.030 0.000 1.249 65 P CA -0.373 62.703 63.100 -0.040 0.000 0.806 65 P CB 1.115 32.787 31.700 -0.046 0.000 0.984 66 I N 2.827 123.382 120.570 -0.026 0.000 2.396 66 I HA 0.221 4.391 4.170 0.000 0.000 0.292 66 I C 0.885 176.991 176.117 -0.019 0.000 0.999 66 I CA -0.984 60.304 61.300 -0.020 0.000 1.310 66 I CB 0.891 38.880 38.000 -0.017 0.000 1.404 66 I HN 0.175 nan 8.210 nan 0.000 0.496 67 I N 5.586 126.145 120.570 -0.017 0.000 2.372 67 I HA 0.001 4.171 4.170 0.000 0.000 0.298 67 I C 0.736 176.845 176.117 -0.013 0.000 1.137 67 I CA -0.200 61.090 61.300 -0.015 0.000 1.314 67 I CB -0.084 37.908 38.000 -0.014 0.000 1.444 67 I HN 0.590 nan 8.210 nan 0.000 0.541 68 T N 3.571 118.117 114.554 -0.013 0.000 2.933 68 T HA 0.139 4.489 4.350 0.000 0.000 0.263 68 T C 0.283 174.977 174.700 -0.010 0.000 0.925 68 T CA -0.653 61.440 62.100 -0.011 0.000 1.156 68 T CB -0.502 68.359 68.868 -0.012 0.000 0.916 68 T HN 0.432 nan 8.240 nan 0.000 0.601 69 K N 2.354 122.749 120.400 -0.008 0.000 2.295 69 K HA 0.483 4.803 4.320 0.000 0.000 0.270 69 K C 0.894 177.491 176.600 -0.005 0.000 1.011 69 K CA -0.564 55.719 56.287 -0.006 0.000 0.953 69 K CB 0.510 33.007 32.500 -0.005 0.000 0.956 69 K HN 0.774 nan 8.250 nan 0.000 0.477 70 A N 2.257 125.075 122.820 -0.003 0.000 2.608 70 A HA -0.137 4.183 4.320 0.000 0.000 0.239 70 A C 1.054 178.638 177.584 -0.001 0.000 1.018 70 A CA 0.468 52.504 52.037 -0.001 0.000 0.766 70 A CB -0.080 18.921 19.000 0.002 0.000 0.928 70 A HN 0.902 nan 8.150 nan 0.000 0.512 71 K N 1.174 121.574 120.400 -0.001 0.000 2.589 71 K HA -0.124 4.196 4.320 0.000 0.000 0.195 71 K C 0.175 176.775 176.600 0.001 0.000 1.040 71 K CA 1.411 57.698 56.287 -0.001 0.000 0.950 71 K CB -0.421 32.078 32.500 -0.001 0.000 0.781 71 K HN 0.797 nan 8.250 nan 0.000 0.486 72 K N -1.365 119.036 120.400 0.002 0.000 3.425 72 K HA -0.091 4.229 4.320 0.000 0.000 0.288 72 K C -0.785 175.819 176.600 0.006 0.000 1.373 72 K CA 0.476 56.765 56.287 0.004 0.000 0.901 72 K CB -1.797 30.704 32.500 0.002 0.000 1.490 72 K HN 0.031 nan 8.250 nan 0.000 0.484 73 S N 1.043 116.748 115.700 0.008 0.000 2.505 73 S HA 0.320 4.790 4.470 0.000 0.000 0.276 73 S C 0.714 175.325 174.600 0.018 0.000 1.274 73 S CA -0.250 57.957 58.200 0.012 0.000 1.053 73 S CB 0.358 63.565 63.200 0.012 0.000 0.919 73 S HN 0.215 nan 8.310 nan 0.000 0.490 74 I N 2.467 123.049 120.570 0.020 0.000 3.158 74 I HA 0.132 4.302 4.170 0.000 0.000 0.344 74 I C 0.303 176.441 176.117 0.034 0.000 1.459 74 I CA -0.252 61.063 61.300 0.024 0.000 0.956 74 I CB 0.101 38.111 38.000 0.015 0.000 1.793 74 I HN 0.403 nan 8.210 nan 0.000 0.522 75 S N 1.366 117.095 115.700 0.048 0.000 2.560 75 S HA -0.060 4.410 4.470 0.000 0.000 0.276 75 S C 1.330 175.984 174.600 0.089 0.000 1.350 75 S CA -0.032 58.210 58.200 0.070 0.000 1.024 75 S CB 0.580 63.832 63.200 0.087 0.000 0.864 75 S HN 0.583 nan 8.310 nan 0.000 0.536 76 N N 1.177 119.925 118.700 0.081 0.000 2.116 76 N HA -0.224 4.516 4.740 0.000 0.000 0.178 76 N C 0.380 175.884 175.510 -0.010 0.000 0.884 76 N CA 1.958 55.012 53.050 0.007 0.000 0.882 76 N CB -0.713 37.756 38.487 -0.031 0.000 1.026 76 N HN 0.520 nan 8.380 nan 0.000 0.875 77 F N 0.418 120.366 119.950 -0.004 0.000 2.477 77 F HA -0.046 4.481 4.527 0.000 0.000 0.276 77 F C 1.337 177.134 175.800 -0.005 0.000 1.205 77 F CA 0.488 58.485 58.000 -0.005 0.000 1.306 77 F CB -0.217 38.780 39.000 -0.005 0.000 1.371 77 F HN 0.055 nan 8.300 nan 0.000 0.514 78 K N 1.232 121.777 120.400 0.241 0.000 2.315 78 K HA 0.281 4.601 4.320 0.000 0.000 0.281 78 K C -1.695 174.961 176.600 0.093 0.000 1.086 78 K CA 0.284 56.642 56.287 0.118 0.000 1.042 78 K CB -0.683 31.876 32.500 0.098 0.000 0.949 78 K HN 0.378 nan 8.250 nan 0.000 0.450 79 L N 4.103 125.365 121.223 0.066 0.000 2.556 79 L HA 0.519 4.859 4.340 0.000 0.000 0.257 79 L C -0.375 176.512 176.870 0.029 0.000 0.955 79 L CA -0.675 54.194 54.840 0.048 0.000 0.850 79 L CB 1.838 43.932 42.059 0.059 0.000 1.398 79 L HN 0.717 nan 8.230 nan 0.000 0.412 80 R N 1.056 121.568 120.500 0.020 0.000 3.519 80 R HA 0.500 4.840 4.340 0.000 0.000 0.258 80 R C -0.436 175.870 176.300 0.010 0.000 1.147 80 R CA -0.646 55.462 56.100 0.013 0.000 0.950 80 R CB 0.242 30.548 30.300 0.010 0.000 1.538 80 R HN 0.580 nan 8.270 nan 0.000 0.427 81 Q N 0.026 119.830 119.800 0.006 0.000 2.618 81 Q HA 0.374 4.714 4.340 0.000 0.000 0.194 81 Q C 0.111 176.113 176.000 0.003 0.000 1.131 81 Q CA 0.144 55.949 55.803 0.004 0.000 0.910 81 Q CB -0.152 28.587 28.738 0.002 0.000 3.508 81 Q HN 0.722 nan 8.270 nan 0.000 0.473 82 G N 1.621 110.422 108.800 0.001 0.000 2.508 82 G HA2 0.333 4.293 3.960 0.000 0.000 0.301 82 G HA3 0.333 4.293 3.960 0.000 0.000 0.301 82 G C -0.663 174.236 174.900 -0.001 0.000 0.965 82 G CA -0.075 45.025 45.100 0.000 0.000 1.339 82 G HN 0.436 nan 8.290 nan 0.000 0.455 83 M N 3.751 123.351 119.600 -0.000 0.000 2.395 83 M HA 0.452 4.933 4.480 0.000 0.000 0.307 83 M C -2.686 173.612 176.300 -0.002 0.000 1.091 83 M CA -2.380 52.919 55.300 -0.001 0.000 0.919 83 M CB 3.048 35.649 32.600 0.001 0.000 1.662 83 M HN 0.014 nan 8.290 nan 0.000 0.440 84 P HA -0.090 nan 4.420 nan 0.000 0.255 84 P C 0.051 177.347 177.300 -0.006 0.000 1.173 84 P CA 0.152 63.249 63.100 -0.006 0.000 0.780 84 P CB 0.109 31.804 31.700 -0.007 0.000 0.758 85 V N 2.083 121.992 119.914 -0.008 0.000 3.103 85 V HA 0.485 4.605 4.120 0.000 0.000 0.229 85 V C 0.810 176.897 176.094 -0.012 0.000 1.304 85 V CA 0.950 63.245 62.300 -0.009 0.000 1.298 85 V CB -0.456 31.363 31.823 -0.008 0.000 1.093 85 V HN 0.447 nan 8.190 nan 0.000 0.489 86 G N -0.100 108.692 108.800 -0.013 0.000 3.016 86 G HA2 0.816 4.776 3.960 0.000 0.000 0.270 86 G HA3 0.816 4.776 3.960 0.000 0.000 0.270 86 G C -1.303 173.588 174.900 -0.016 0.000 1.352 86 G CA -0.850 44.241 45.100 -0.015 0.000 1.060 86 G HN 0.287 nan 8.290 nan 0.000 0.538 87 I N -0.560 120.000 120.570 -0.017 0.000 2.894 87 I HA 0.449 4.619 4.170 0.000 0.000 0.302 87 I C -0.795 175.312 176.117 -0.017 0.000 1.188 87 I CA -0.827 60.462 61.300 -0.019 0.000 1.014 87 I CB 2.888 40.874 38.000 -0.024 0.000 1.242 87 I HN 0.389 nan 8.210 nan 0.000 0.430 88 K N 4.340 124.729 120.400 -0.019 0.000 2.397 88 K HA 0.749 5.069 4.320 0.000 0.000 0.253 88 K C -1.911 174.675 176.600 -0.024 0.000 0.932 88 K CA -0.494 55.783 56.287 -0.017 0.000 0.795 88 K CB 2.284 34.776 32.500 -0.014 0.000 1.159 88 K HN 0.438 nan 8.250 nan 0.000 0.424 89 V N 2.542 122.441 119.914 -0.025 0.000 2.445 89 V HA 0.255 4.375 4.120 0.000 0.000 0.283 89 V C -0.550 175.526 176.094 -0.029 0.000 1.014 89 V CA -0.916 61.359 62.300 -0.041 0.000 0.852 89 V CB 1.218 32.998 31.823 -0.071 0.000 1.021 89 V HN 0.789 nan 8.190 nan 0.000 0.435 90 T N 6.533 121.072 114.554 -0.025 0.000 2.806 90 T HA 0.723 5.073 4.350 0.000 0.000 0.290 90 T C -0.255 174.432 174.700 -0.021 0.000 0.966 90 T CA -0.161 61.930 62.100 -0.016 0.000 1.060 90 T CB 0.924 69.783 68.868 -0.014 0.000 0.927 90 T HN 0.428 nan 8.240 nan 0.000 0.485 91 L N 4.659 125.877 121.223 -0.008 0.000 2.385 91 L HA 0.707 5.047 4.340 0.000 0.000 0.273 91 L C -0.026 176.819 176.870 -0.041 0.000 0.990 91 L CA -1.024 53.811 54.840 -0.009 0.000 0.821 91 L CB 1.599 43.687 42.059 0.048 0.000 1.279 91 L HN 0.638 nan 8.230 nan 0.000 0.412 92 R N 1.830 122.284 120.500 -0.077 0.000 2.535 92 R HA 0.754 5.094 4.340 0.000 0.000 0.274 92 R C 0.086 176.272 176.300 -0.190 0.000 1.090 92 R CA -0.175 55.843 56.100 -0.136 0.000 0.930 92 R CB 1.708 31.955 30.300 -0.090 0.000 1.223 92 R HN 0.703 nan 8.270 nan 0.000 0.441 93 G N 2.867 111.445 108.800 -0.370 0.000 2.609 93 G HA2 -0.410 3.550 3.960 0.000 0.000 0.288 93 G HA3 -0.410 3.550 3.960 0.000 0.000 0.288 93 G C 0.604 175.324 174.900 -0.299 0.000 1.211 93 G CA 0.526 45.387 45.100 -0.398 0.000 0.963 93 G HN 0.694 nan 8.290 nan 0.000 0.541 94 E N 0.604 120.766 120.200 -0.063 0.000 1.993 94 E HA -0.046 4.304 4.350 0.000 0.000 0.198 94 E C 2.636 179.263 176.600 0.044 0.000 0.999 94 E CA 1.073 57.499 56.400 0.045 0.000 0.850 94 E CB -0.171 29.552 29.700 0.038 0.000 0.796 94 E HN 0.486 nan 8.360 nan 0.000 0.482 95 R N 0.375 120.890 120.500 0.024 0.000 2.185 95 R HA -0.206 4.134 4.340 0.000 0.000 0.247 95 R C 2.391 178.735 176.300 0.074 0.000 1.159 95 R CA 1.524 57.652 56.100 0.046 0.000 0.988 95 R CB -0.412 29.897 30.300 0.014 0.000 0.871 95 R HN 0.375 nan 8.270 nan 0.000 0.458 96 M N -0.205 119.393 119.600 -0.004 0.000 2.064 96 M HA -0.215 4.265 4.480 0.000 0.000 0.260 96 M C 1.582 177.905 176.300 0.038 0.000 1.073 96 M CA 1.805 57.089 55.300 -0.026 0.000 1.124 96 M CB -0.206 32.257 32.600 -0.229 0.000 1.326 96 M HN 0.147 nan 8.290 nan 0.000 0.410 97 Y N 0.023 120.313 120.300 -0.016 0.000 2.224 97 Y HA -0.241 4.309 4.550 0.000 0.000 0.289 97 Y C 2.383 178.268 175.900 -0.025 0.000 1.146 97 Y CA 1.033 59.097 58.100 -0.060 0.000 1.182 97 Y CB -0.335 38.065 38.460 -0.101 0.000 0.983 97 Y HN 0.115 nan 8.280 nan 0.000 0.524 98 V N 0.024 120.048 119.914 0.185 0.000 2.214 98 V HA -0.365 3.755 4.120 0.000 0.000 0.245 98 V C 2.010 178.192 176.094 0.146 0.000 1.047 98 V CA 2.166 64.546 62.300 0.134 0.000 0.998 98 V CB -0.981 30.917 31.823 0.124 0.000 0.633 98 V HN 0.402 nan 8.190 nan 0.000 0.446 99 F N 0.695 120.661 119.950 0.027 0.000 2.126 99 F HA -0.196 4.331 4.527 0.000 0.000 0.299 99 F C 2.079 177.883 175.800 0.006 0.000 1.096 99 F CA 1.739 59.748 58.000 0.015 0.000 1.255 99 F CB -0.664 38.345 39.000 0.016 0.000 0.997 99 F HN 0.113 nan 8.300 nan 0.000 0.479 100 L N 1.152 122.304 121.223 -0.118 0.000 1.965 100 L HA -0.298 4.042 4.340 0.000 0.000 0.226 100 L C 2.424 179.170 176.870 -0.207 0.000 1.083 100 L CA 2.762 57.484 54.840 -0.196 0.000 0.790 100 L CB -1.588 40.489 42.059 0.029 0.000 0.898 100 L HN 0.432 nan 8.230 nan 0.000 0.439 101 E N -0.557 119.589 120.200 -0.090 0.000 2.114 101 E HA -0.328 4.022 4.350 0.000 0.000 0.199 101 E C 2.130 178.647 176.600 -0.137 0.000 1.008 101 E CA 2.041 58.387 56.400 -0.090 0.000 0.810 101 E CB -0.148 29.520 29.700 -0.053 0.000 0.739 101 E HN 0.583 nan 8.360 nan 0.000 0.456 102 K N -0.027 120.277 120.400 -0.161 0.000 2.127 102 K HA -0.222 4.098 4.320 0.000 0.000 0.208 102 K C 2.205 178.646 176.600 -0.264 0.000 1.047 102 K CA 1.321 57.503 56.287 -0.174 0.000 0.927 102 K CB -0.244 32.174 32.500 -0.137 0.000 0.716 102 K HN 0.175 nan 8.250 nan 0.000 0.450 103 L N 1.376 122.369 121.223 -0.384 0.000 2.007 103 L HA -0.089 4.251 4.340 0.000 0.000 0.205 103 L C 1.957 178.686 176.870 -0.234 0.000 1.073 103 L CA 1.489 56.103 54.840 -0.378 0.000 0.744 103 L CB -0.273 41.525 42.059 -0.436 0.000 0.898 103 L HN 0.093 nan 8.230 nan 0.000 0.435 104 I N -0.132 120.339 120.570 -0.165 0.000 2.530 104 I HA -0.245 3.925 4.170 0.000 0.000 0.257 104 I C 2.016 178.083 176.117 -0.084 0.000 1.179 104 I CA 1.028 62.273 61.300 -0.092 0.000 1.440 104 I CB -0.562 37.405 38.000 -0.055 0.000 1.087 104 I HN 0.457 nan 8.210 nan 0.000 0.440 105 N N 0.508 119.145 118.700 -0.106 0.000 2.591 105 N HA 0.195 4.935 4.740 0.000 0.000 0.200 105 N C 1.706 177.157 175.510 -0.098 0.000 1.040 105 N CA 0.855 53.856 53.050 -0.082 0.000 0.911 105 N CB 0.779 39.227 38.487 -0.065 0.000 1.259 105 N HN 0.230 nan 8.380 nan 0.000 0.438 106 I N -0.337 120.156 120.570 -0.128 0.000 4.032 106 I HA 0.210 4.380 4.170 0.000 0.000 0.313 106 I C 2.083 178.079 176.117 -0.201 0.000 1.272 106 I CA 0.088 61.311 61.300 -0.129 0.000 1.307 106 I CB 0.120 38.071 38.000 -0.083 0.000 1.155 106 I HN -0.007 nan 8.210 nan 0.000 0.431 107 G N 2.229 110.862 108.800 -0.278 0.000 2.666 107 G HA2 -0.188 3.772 3.960 0.000 0.000 0.215 107 G HA3 -0.188 3.772 3.960 0.000 0.000 0.215 107 G C 1.518 176.179 174.900 -0.398 0.000 1.294 107 G CA 0.843 45.707 45.100 -0.393 0.000 0.811 107 G HN 0.157 nan 8.290 nan 0.000 0.594 108 L N 1.130 122.086 121.223 -0.446 0.000 2.023 108 L HA 0.013 4.353 4.340 0.000 0.000 0.205 108 L C 0.233 176.581 176.870 -0.869 0.000 1.073 108 L CA 0.870 55.262 54.840 -0.747 0.000 0.745 108 L CB -1.120 40.471 42.059 -0.779 0.000 0.900 108 L HN 0.170 nan 8.230 nan 0.000 0.435 109 P HA -0.220 nan 4.420 nan 0.000 0.220 109 P C 0.255 177.442 177.300 -0.188 0.000 1.155 109 P CA 1.547 64.501 63.100 -0.242 0.000 0.880 109 P CB -0.059 31.573 31.700 -0.113 0.000 0.790 110 R N -0.184 120.198 120.500 -0.198 0.000 4.390 110 R HA 0.304 4.644 4.340 0.000 0.000 0.229 110 R C -0.167 176.061 176.300 -0.119 0.000 1.674 110 R CA -0.062 55.971 56.100 -0.111 0.000 1.526 110 R CB -0.584 29.671 30.300 -0.075 0.000 1.418 110 R HN 0.284 nan 8.270 nan 0.000 0.790 111 I N 1.977 122.471 120.570 -0.127 0.000 2.447 111 I HA 0.238 4.408 4.170 0.000 0.000 0.287 111 I C 0.310 176.463 176.117 0.062 0.000 1.023 111 I CA -1.087 60.176 61.300 -0.062 0.000 1.083 111 I CB 1.756 39.660 38.000 -0.160 0.000 1.245 111 I HN 0.179 nan 8.210 nan 0.000 0.434 112 R N 6.982 127.516 120.500 0.057 0.000 2.370 112 R HA 0.093 4.433 4.340 0.000 0.000 0.309 112 R C -0.633 175.723 176.300 0.093 0.000 1.059 112 R CA 0.575 56.717 56.100 0.069 0.000 0.981 112 R CB 0.442 30.769 30.300 0.045 0.000 0.972 112 R HN 0.797 nan 8.270 nan 0.000 0.437 113 D N 2.052 122.516 120.400 0.106 0.000 3.124 113 D HA -0.204 4.436 4.640 0.000 0.000 0.212 113 D C -0.467 175.925 176.300 0.153 0.000 1.092 113 D CA 0.648 54.706 54.000 0.098 0.000 0.939 113 D CB -1.663 39.181 40.800 0.072 0.000 1.088 113 D HN 0.485 nan 8.370 nan 0.000 0.432 114 F N 1.130 121.087 119.950 0.011 0.000 2.410 114 F HA 0.429 4.956 4.527 0.000 0.000 0.334 114 F C 1.583 177.391 175.800 0.014 0.000 1.134 114 F CA 0.231 58.237 58.000 0.011 0.000 1.227 114 F CB 0.581 39.586 39.000 0.008 0.000 1.194 114 F HN -0.147 nan 8.300 nan 0.000 0.571 115 R N 1.850 121.796 120.500 -0.923 0.000 2.495 115 R HA 0.374 4.714 4.340 0.000 0.000 0.299 115 R C 0.162 175.954 176.300 -0.847 0.000 0.902 115 R CA 0.050 55.745 56.100 -0.675 0.000 1.103 115 R CB 0.613 30.740 30.300 -0.287 0.000 1.750 115 R HN 0.958 nan 8.270 nan 0.000 0.480 116 G N 1.293 109.231 108.800 -1.437 0.000 2.270 116 G HA2 0.061 4.021 3.960 0.000 0.000 0.268 116 G HA3 0.061 4.021 3.960 0.000 0.000 0.268 116 G C -1.555 173.258 174.900 -0.146 0.000 1.312 116 G CA -0.943 43.785 45.100 -0.620 0.000 1.050 116 G HN -0.020 nan 8.290 nan 0.000 0.474 117 I N 0.839 121.381 120.570 -0.047 0.000 2.722 117 I HA 0.315 4.485 4.170 0.000 0.000 0.295 117 I C -0.017 176.020 176.117 -0.133 0.000 1.161 117 I CA -0.976 60.315 61.300 -0.015 0.000 1.032 117 I CB 2.147 40.178 38.000 0.052 0.000 1.244 117 I HN 0.643 nan 8.210 nan 0.000 0.421 118 N N 6.708 125.390 118.700 -0.029 0.000 2.407 118 N HA 0.079 4.819 4.740 0.000 0.000 0.250 118 N C -1.909 173.507 175.510 -0.157 0.000 1.236 118 N CA -0.650 52.376 53.050 -0.039 0.000 0.879 118 N CB 1.400 39.931 38.487 0.074 0.000 1.088 118 N HN 0.406 nan 8.380 nan 0.000 0.450 119 P HA -0.054 nan 4.420 nan 0.000 0.204 119 P C -0.598 176.599 177.300 -0.173 0.000 1.215 119 P CA 0.279 63.269 63.100 -0.183 0.000 0.908 119 P CB -0.185 31.511 31.700 -0.007 0.000 0.738 120 N N 1.169 119.829 118.700 -0.066 0.000 2.845 120 N HA -0.151 4.589 4.740 0.000 0.000 0.310 120 N C 0.425 175.842 175.510 -0.156 0.000 1.148 120 N CA 0.958 53.987 53.050 -0.034 0.000 0.752 120 N CB -0.804 37.721 38.487 0.064 0.000 1.017 120 N HN 0.420 nan 8.380 nan 0.000 0.583 121 A N 2.542 125.309 122.820 -0.089 0.000 2.603 121 A HA 0.114 4.434 4.320 0.000 0.000 0.235 121 A C 0.666 178.270 177.584 0.034 0.000 1.035 121 A CA 0.461 52.451 52.037 -0.079 0.000 0.755 121 A CB 0.093 19.112 19.000 0.031 0.000 0.954 121 A HN 0.476 nan 8.150 nan 0.000 0.511 122 F N 0.318 120.303 119.950 0.058 0.000 2.534 122 F HA 0.220 4.747 4.527 0.000 0.000 0.188 122 F C 1.118 176.924 175.800 0.011 0.000 1.180 122 F CA -0.740 57.239 58.000 -0.035 0.000 0.995 122 F CB -0.913 37.973 39.000 -0.190 0.000 1.362 122 F HN 0.504 nan 8.300 nan 0.000 0.632 123 D N 1.352 121.908 120.400 0.259 0.000 2.419 123 D HA 0.022 4.662 4.640 0.000 0.000 0.281 123 D C 1.408 177.789 176.300 0.135 0.000 1.398 123 D CA 0.527 54.617 54.000 0.150 0.000 1.047 123 D CB 0.455 41.334 40.800 0.130 0.000 1.115 123 D HN 0.612 nan 8.370 nan 0.000 0.540 124 G N 3.770 112.634 108.800 0.108 0.000 2.549 124 G HA2 -0.285 3.675 3.960 0.000 0.000 0.222 124 G HA3 -0.285 3.675 3.960 0.000 0.000 0.222 124 G C 1.456 176.406 174.900 0.084 0.000 1.100 124 G CA 0.193 45.347 45.100 0.090 0.000 0.739 124 G HN 0.427 nan 8.290 nan 0.000 0.577 125 R N 0.358 120.908 120.500 0.083 0.000 2.357 125 R HA 0.068 4.408 4.340 0.000 0.000 0.202 125 R C 1.973 178.325 176.300 0.087 0.000 1.047 125 R CA 0.794 56.939 56.100 0.075 0.000 1.034 125 R CB -0.759 29.581 30.300 0.067 0.000 0.875 125 R HN 0.525 nan 8.270 nan 0.000 0.473 126 G N 0.603 109.467 108.800 0.106 0.000 2.258 126 G HA2 -0.250 3.710 3.960 0.000 0.000 0.233 126 G HA3 -0.250 3.710 3.960 0.000 0.000 0.233 126 G C 0.025 175.013 174.900 0.147 0.000 1.006 126 G CA -0.215 44.955 45.100 0.116 0.000 0.620 126 G HN 0.345 nan 8.290 nan 0.000 0.511 127 N N 0.506 119.295 118.700 0.148 0.000 2.513 127 N HA 0.432 5.172 4.740 0.000 0.000 0.268 127 N C -0.419 175.253 175.510 0.270 0.000 1.180 127 N CA -0.020 53.136 53.050 0.176 0.000 0.948 127 N CB 0.983 39.547 38.487 0.127 0.000 1.083 127 N HN 0.320 nan 8.380 nan 0.000 0.455 128 Y N 1.468 121.856 120.300 0.145 0.000 2.374 128 Y HA 0.297 4.847 4.550 0.000 0.000 0.322 128 Y C 0.072 176.156 175.900 0.307 0.000 1.275 128 Y CA -0.443 57.797 58.100 0.233 0.000 1.307 128 Y CB 0.956 39.507 38.460 0.152 0.000 1.282 128 Y HN 0.417 nan 8.280 nan 0.000 0.509 129 N N 3.319 122.044 118.700 0.043 0.000 2.272 129 N HA 0.458 5.198 4.740 0.000 0.000 0.305 129 N C -1.869 173.504 175.510 -0.228 0.000 1.103 129 N CA -0.608 52.343 53.050 -0.164 0.000 0.791 129 N CB 2.286 40.463 38.487 -0.516 0.000 1.356 129 N HN 0.613 nan 8.380 nan 0.000 0.486 130 L N 0.986 122.142 121.223 -0.111 0.000 2.518 130 L HA 0.409 4.749 4.340 0.000 0.000 0.262 130 L C -0.030 176.810 176.870 -0.049 0.000 0.982 130 L CA -0.534 54.292 54.840 -0.024 0.000 0.873 130 L CB 1.286 43.407 42.059 0.105 0.000 1.198 130 L HN 0.661 nan 8.230 nan 0.000 0.427 131 G N 5.858 114.599 108.800 -0.098 0.000 2.977 131 G HA2 0.292 4.252 3.960 0.000 0.000 0.306 131 G HA3 0.292 4.252 3.960 0.000 0.000 0.306 131 G C 0.328 175.223 174.900 -0.009 0.000 0.885 131 G CA -0.377 44.681 45.100 -0.069 0.000 1.649 131 G HN 0.334 nan 8.290 nan 0.000 0.514 132 I N 0.584 121.172 120.570 0.030 0.000 3.194 132 I HA 0.231 4.402 4.170 0.000 0.000 0.283 132 I C 0.751 176.906 176.117 0.062 0.000 1.199 132 I CA 0.320 61.659 61.300 0.065 0.000 1.328 132 I CB 0.782 38.849 38.000 0.113 0.000 1.404 132 I HN 0.439 nan 8.210 nan 0.000 0.618 133 K N 0.886 121.334 120.400 0.079 0.000 2.328 133 K HA 0.213 4.533 4.320 0.000 0.000 0.305 133 K C -0.346 176.304 176.600 0.082 0.000 0.963 133 K CA -0.793 55.530 56.287 0.059 0.000 0.930 133 K CB -0.173 32.351 32.500 0.040 0.000 3.478 133 K HN 0.527 nan 8.250 nan 0.000 1.191 134 E N 1.729 121.965 120.200 0.059 0.000 3.048 134 E HA -0.246 4.104 4.350 0.000 0.000 0.280 134 E C -0.186 176.491 176.600 0.130 0.000 0.905 134 E CA 0.700 57.131 56.400 0.052 0.000 0.977 134 E CB 0.368 30.091 29.700 0.038 0.000 0.954 134 E HN 0.316 nan 8.360 nan 0.000 0.500 135 Q N 3.293 123.115 119.800 0.036 0.000 2.319 135 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 135 Q C 0.256 176.270 176.000 0.022 0.000 0.896 135 Q CA -0.114 55.650 55.803 -0.065 0.000 0.942 135 Q CB 0.309 28.726 28.738 -0.536 0.000 1.083 135 Q HN 0.598 nan 8.270 nan 0.000 0.510 136 L N 2.235 123.495 121.223 0.061 0.000 2.650 136 L HA 0.179 4.519 4.340 0.000 0.000 0.239 136 L C 0.571 177.526 176.870 0.141 0.000 1.412 136 L CA 0.432 55.304 54.840 0.054 0.000 1.219 136 L CB -0.475 41.562 42.059 -0.035 0.000 1.534 136 L HN 0.323 nan 8.230 nan 0.000 0.430 137 I N -5.067 115.689 120.570 0.311 0.000 3.573 137 I HA 0.188 4.358 4.170 0.000 0.000 0.333 137 I C -0.471 175.768 176.117 0.202 0.000 1.348 137 I CA -0.410 61.006 61.300 0.195 0.000 0.942 137 I CB -0.036 38.012 38.000 0.080 0.000 2.102 137 I HN -0.132 nan 8.210 nan 0.000 0.736 138 F N 3.954 123.911 119.950 0.011 0.000 2.397 138 F HA 0.543 5.070 4.527 0.000 0.000 0.331 138 F C -1.213 174.606 175.800 0.032 0.000 1.090 138 F CA -2.291 55.729 58.000 0.033 0.000 1.065 138 F CB 0.624 39.662 39.000 0.063 0.000 1.184 138 F HN -0.155 nan 8.300 nan 0.000 0.499 139 P HA -0.016 nan 4.420 nan 0.000 0.245 139 P C 0.197 177.580 177.300 0.137 0.000 1.212 139 P CA 1.017 64.182 63.100 0.109 0.000 0.774 139 P CB 0.564 32.297 31.700 0.054 0.000 0.999 140 E N -0.908 119.417 120.200 0.208 0.000 2.474 140 E HA 0.159 4.509 4.350 0.000 0.000 0.215 140 E C 0.748 177.425 176.600 0.128 0.000 0.867 140 E CA -0.102 56.394 56.400 0.160 0.000 1.135 140 E CB 0.513 30.319 29.700 0.177 0.000 1.147 140 E HN 0.221 nan 8.360 nan 0.000 0.534 141 I N 2.870 123.539 120.570 0.165 0.000 2.396 141 I HA 0.130 4.300 4.170 0.000 0.000 0.289 141 I C -0.046 176.115 176.117 0.074 0.000 1.056 141 I CA 0.452 61.785 61.300 0.055 0.000 1.365 141 I CB 0.603 38.562 38.000 -0.068 0.000 1.407 141 I HN -0.227 nan 8.210 nan 0.000 0.509 142 T N 7.200 121.790 114.554 0.058 0.000 2.840 142 T HA 0.158 4.508 4.350 0.000 0.000 0.287 142 T C 0.511 175.280 174.700 0.115 0.000 0.991 142 T CA -0.259 61.889 62.100 0.080 0.000 0.964 142 T CB 1.372 70.270 68.868 0.050 0.000 0.954 142 T HN 0.440 nan 8.240 nan 0.000 0.438 143 Y N 2.577 122.872 120.300 -0.008 0.000 2.516 143 Y HA 0.052 4.602 4.550 0.000 0.000 0.291 143 Y C 1.259 177.154 175.900 -0.009 0.000 1.131 143 Y CA 0.542 58.634 58.100 -0.014 0.000 1.281 143 Y CB 0.162 38.617 38.460 -0.008 0.000 1.013 143 Y HN 0.571 nan 8.280 nan 0.000 0.554 144 D N -0.005 120.389 120.400 -0.011 0.000 2.319 144 D HA 0.017 4.657 4.640 0.000 0.000 0.230 144 D C 0.596 176.850 176.300 -0.077 0.000 1.094 144 D CA 0.426 54.376 54.000 -0.084 0.000 0.856 144 D CB 0.371 41.161 40.800 -0.017 0.000 0.915 144 D HN 0.309 nan 8.370 nan 0.000 0.517 145 M N 0.935 120.496 119.600 -0.066 0.000 5.536 145 M HA 0.020 4.500 4.480 0.000 0.000 0.655 145 M C -0.611 175.667 176.300 -0.036 0.000 2.388 145 M CA 0.059 55.330 55.300 -0.048 0.000 0.323 145 M CB 0.665 33.252 32.600 -0.022 0.000 1.458 145 M HN -0.157 nan 8.290 nan 0.000 0.699 146 V N -3.048 116.835 119.914 -0.052 0.000 6.568 146 V HA 0.744 4.864 4.120 0.000 0.000 0.285 146 V C 0.057 176.131 176.094 -0.033 0.000 1.659 146 V CA -0.098 62.190 62.300 -0.020 0.000 0.618 146 V CB 1.042 32.886 31.823 0.035 0.000 1.519 146 V HN 0.211 nan 8.190 nan 0.000 0.382 147 D N -0.553 119.848 120.400 0.003 0.000 3.093 147 D HA 0.269 4.909 4.640 0.000 0.000 0.206 147 D C 0.800 177.134 176.300 0.058 0.000 1.512 147 D CA 0.528 54.530 54.000 0.003 0.000 1.420 147 D CB 0.386 41.187 40.800 0.002 0.000 1.166 147 D HN 0.760 nan 8.370 nan 0.000 0.285 148 K N -0.484 119.977 120.400 0.100 0.000 3.064 148 K HA 0.710 5.030 4.320 0.000 0.000 0.289 148 K C -0.879 175.823 176.600 0.171 0.000 0.975 148 K CA -0.400 55.980 56.287 0.155 0.000 1.380 148 K CB 0.630 33.171 32.500 0.067 0.000 3.395 148 K HN -0.060 nan 8.250 nan 0.000 1.073 149 T N 0.315 114.892 114.554 0.040 0.000 3.705 149 T HA 0.352 4.702 4.350 0.000 0.000 0.342 149 T C -1.404 173.263 174.700 -0.056 0.000 1.043 149 T CA -0.753 61.318 62.100 -0.049 0.000 1.071 149 T CB 1.701 70.470 68.868 -0.165 0.000 1.124 149 T HN 0.553 nan 8.240 nan 0.000 0.467 150 R N 1.218 121.676 120.500 -0.070 0.000 3.212 150 R HA 0.882 5.222 4.340 0.000 0.000 0.240 150 R C -0.029 176.228 176.300 -0.072 0.000 1.470 150 R CA -0.496 55.567 56.100 -0.061 0.000 1.041 150 R CB 1.227 31.495 30.300 -0.053 0.000 1.494 150 R HN 0.686 nan 8.270 nan 0.000 0.502 151 G N -0.220 108.552 108.800 -0.047 0.000 3.264 151 G HA2 0.677 4.637 3.960 0.000 0.000 0.168 151 G HA3 0.677 4.637 3.960 0.000 0.000 0.168 151 G C -0.938 173.963 174.900 0.002 0.000 1.145 151 G CA -0.306 44.786 45.100 -0.014 0.000 0.855 151 G HN 0.632 nan 8.290 nan 0.000 0.629 152 M N -1.463 118.168 119.600 0.051 0.000 3.142 152 M HA 0.375 4.855 4.480 0.000 0.000 0.246 152 M C -2.878 173.470 176.300 0.080 0.000 0.834 152 M CA -0.911 54.427 55.300 0.064 0.000 0.808 152 M CB 1.734 34.395 32.600 0.102 0.000 1.572 152 M HN 0.490 nan 8.290 nan 0.000 0.580 153 D N 1.038 121.474 120.400 0.060 0.000 2.575 153 D HA 0.801 5.442 4.640 0.000 0.000 0.236 153 D C -1.959 174.378 176.300 0.062 0.000 1.075 153 D CA -0.262 53.764 54.000 0.044 0.000 0.860 153 D CB 2.554 43.354 40.800 0.001 0.000 1.475 153 D HN 0.573 nan 8.370 nan 0.000 0.474 154 I N 1.548 122.155 120.570 0.062 0.000 2.498 154 I HA 0.235 4.405 4.170 0.000 0.000 0.290 154 I C 0.228 176.378 176.117 0.054 0.000 1.032 154 I CA -0.305 61.045 61.300 0.084 0.000 1.073 154 I CB 2.127 40.204 38.000 0.128 0.000 1.251 154 I HN 0.152 nan 8.210 nan 0.000 0.426 155 T N 6.330 120.918 114.554 0.056 0.000 2.867 155 T HA 0.668 5.018 4.350 0.000 0.000 0.282 155 T C -0.009 174.741 174.700 0.083 0.000 1.000 155 T CA -0.346 61.782 62.100 0.047 0.000 1.042 155 T CB 0.952 69.837 68.868 0.028 0.000 0.973 155 T HN 0.241 nan 8.240 nan 0.000 0.465 156 I N 2.758 123.395 120.570 0.112 0.000 2.355 156 I HA 0.388 4.558 4.170 0.000 0.000 0.288 156 I C -0.676 175.518 176.117 0.130 0.000 0.999 156 I CA -0.980 60.408 61.300 0.148 0.000 1.163 156 I CB 1.580 39.732 38.000 0.253 0.000 1.316 156 I HN 0.265 nan 8.210 nan 0.000 0.454 157 V N 4.921 124.889 119.914 0.090 0.000 2.384 157 V HA 0.592 4.712 4.120 0.000 0.000 0.287 157 V C 0.150 176.285 176.094 0.069 0.000 1.020 157 V CA -0.386 61.957 62.300 0.072 0.000 0.850 157 V CB 1.496 33.343 31.823 0.041 0.000 0.987 157 V HN 0.873 nan 8.190 nan 0.000 0.436 158 T N -0.584 114.018 114.554 0.080 0.000 2.916 158 T HA 0.321 4.671 4.350 0.000 0.000 0.305 158 T C 0.666 175.404 174.700 0.064 0.000 1.119 158 T CA 0.121 62.268 62.100 0.078 0.000 1.008 158 T CB 1.789 70.715 68.868 0.097 0.000 1.129 158 T HN 0.729 nan 8.240 nan 0.000 0.480 159 T N -0.472 114.113 114.554 0.051 0.000 3.308 159 T HA 0.312 4.662 4.350 0.000 0.000 0.255 159 T C 1.045 175.769 174.700 0.039 0.000 1.162 159 T CA 0.050 62.172 62.100 0.038 0.000 1.031 159 T CB -0.952 67.930 68.868 0.023 0.000 0.973 159 T HN 1.149 nan 8.240 nan 0.000 0.544 160 A N 1.448 124.298 122.820 0.049 0.000 2.553 160 A HA 0.192 4.512 4.320 0.000 0.000 0.258 160 A C 1.542 179.168 177.584 0.069 0.000 1.069 160 A CA 0.063 52.133 52.037 0.056 0.000 0.767 160 A CB -0.065 18.979 19.000 0.074 0.000 0.997 160 A HN 0.605 nan 8.150 nan 0.000 0.512 161 K N 1.802 122.246 120.400 0.074 0.000 2.007 161 K HA -0.071 4.249 4.320 0.000 0.000 0.206 161 K C 1.077 177.725 176.600 0.080 0.000 1.047 161 K CA 1.726 58.058 56.287 0.075 0.000 0.937 161 K CB -0.100 32.448 32.500 0.081 0.000 0.718 161 K HN 0.868 nan 8.250 nan 0.000 0.438 162 T N -1.924 112.686 114.554 0.093 0.000 2.937 162 T HA 0.209 4.559 4.350 0.000 0.000 0.283 162 T C 0.404 175.166 174.700 0.103 0.000 1.012 162 T CA -0.904 61.253 62.100 0.094 0.000 0.997 162 T CB 1.391 70.317 68.868 0.096 0.000 1.136 162 T HN -0.022 nan 8.240 nan 0.000 0.551 163 D N -0.408 120.051 120.400 0.098 0.000 2.289 163 D HA -0.026 4.614 4.640 0.000 0.000 0.207 163 D C 1.689 178.050 176.300 0.101 0.000 0.966 163 D CA 0.594 54.655 54.000 0.101 0.000 0.868 163 D CB 0.121 40.975 40.800 0.090 0.000 0.943 163 D HN 0.832 nan 8.370 nan 0.000 0.514 164 E N 1.540 121.806 120.200 0.110 0.000 2.015 164 E HA -0.189 4.161 4.350 0.000 0.000 0.191 164 E C 1.482 178.204 176.600 0.204 0.000 0.991 164 E CA 0.992 57.468 56.400 0.127 0.000 0.802 164 E CB 0.133 29.905 29.700 0.120 0.000 0.759 164 E HN 0.217 nan 8.360 nan 0.000 0.447 165 E N 0.307 120.655 120.200 0.247 0.000 2.204 165 E HA -0.144 4.206 4.350 0.000 0.000 0.194 165 E C 1.906 178.577 176.600 0.119 0.000 0.989 165 E CA 0.651 57.199 56.400 0.246 0.000 0.824 165 E CB -0.054 29.753 29.700 0.178 0.000 0.756 165 E HN 0.363 nan 8.360 nan 0.000 0.477 166 A N 1.874 124.758 122.820 0.108 0.000 1.825 166 A HA -0.211 4.109 4.320 0.000 0.000 0.214 166 A C 2.114 179.727 177.584 0.049 0.000 1.206 166 A CA 1.605 53.690 52.037 0.079 0.000 0.609 166 A CB -0.630 18.431 19.000 0.103 0.000 0.851 166 A HN 0.121 nan 8.150 nan 0.000 0.445 167 R N -0.297 120.234 120.500 0.050 0.000 2.159 167 R HA -0.255 4.085 4.340 0.000 0.000 0.249 167 R C 2.207 178.517 176.300 0.017 0.000 1.136 167 R CA 2.203 58.328 56.100 0.041 0.000 0.951 167 R CB -0.677 29.676 30.300 0.088 0.000 0.876 167 R HN 0.488 nan 8.270 nan 0.000 0.440 168 A N 1.152 124.004 122.820 0.052 0.000 1.849 168 A HA -0.256 4.064 4.320 0.000 0.000 0.216 168 A C 2.092 179.682 177.584 0.011 0.000 1.225 168 A CA 1.768 53.835 52.037 0.051 0.000 0.653 168 A CB -1.255 17.888 19.000 0.239 0.000 0.844 168 A HN 0.478 nan 8.150 nan 0.000 0.453 169 L N 0.040 121.272 121.223 0.015 0.000 2.054 169 L HA -0.264 4.076 4.340 0.000 0.000 0.220 169 L C 2.313 179.202 176.870 0.032 0.000 1.081 169 L CA 2.313 57.152 54.840 -0.001 0.000 0.780 169 L CB -0.756 41.295 42.059 -0.015 0.000 0.893 169 L HN 0.510 nan 8.230 nan 0.000 0.438 170 L N -0.931 120.305 121.223 0.020 0.000 1.957 170 L HA -0.348 3.992 4.340 0.000 0.000 0.228 170 L C 2.733 179.624 176.870 0.036 0.000 1.086 170 L CA 2.293 57.141 54.840 0.012 0.000 0.796 170 L CB -1.093 40.910 42.059 -0.093 0.000 0.900 170 L HN 0.500 nan 8.230 nan 0.000 0.439 171 Q N 0.022 119.829 119.800 0.012 0.000 2.061 171 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 171 Q C 2.344 178.318 176.000 -0.044 0.000 0.984 171 Q CA 2.538 58.316 55.803 -0.043 0.000 0.846 171 Q CB -0.065 28.448 28.738 -0.375 0.000 0.902 171 Q HN 0.651 nan 8.270 nan 0.000 0.421 172 S N 0.543 116.216 115.700 -0.045 0.000 2.368 172 S HA -0.289 4.181 4.470 0.000 0.000 0.226 172 S C 1.877 176.480 174.600 0.005 0.000 1.044 172 S CA 1.727 59.911 58.200 -0.025 0.000 1.062 172 S CB -0.658 62.531 63.200 -0.017 0.000 0.931 172 S HN 0.451 nan 8.310 nan 0.000 0.440 173 M N 2.313 121.937 119.600 0.040 0.000 2.260 173 M HA 0.153 4.633 4.480 0.000 0.000 0.261 173 M C 0.929 177.249 176.300 0.032 0.000 1.066 173 M CA 1.168 56.509 55.300 0.069 0.000 1.082 173 M CB -0.984 31.692 32.600 0.127 0.000 1.388 173 M HN 0.778 nan 8.290 nan 0.000 0.419 174 G N 0.319 109.137 108.800 0.029 0.000 2.944 174 G HA2 0.361 4.321 3.960 0.000 0.000 0.471 174 G HA3 0.361 4.321 3.960 0.000 0.000 0.471 174 G C -2.063 172.871 174.900 0.057 0.000 1.388 174 G CA -0.437 44.679 45.100 0.027 0.000 1.087 174 G HN 0.598 nan 8.290 nan 0.000 0.596 175 L N 3.675 124.954 121.223 0.093 0.000 2.731 175 L HA 0.879 5.219 4.340 0.000 0.000 0.256 175 L C -2.586 174.442 176.870 0.263 0.000 0.947 175 L CA -1.265 53.681 54.840 0.177 0.000 0.914 175 L CB 2.478 44.679 42.059 0.237 0.000 1.470 175 L HN 0.406 nan 8.230 nan 0.000 0.421 176 P HA 0.398 nan 4.420 nan 0.000 0.298 176 P C -1.441 176.047 177.300 0.314 0.000 1.365 176 P CA -0.148 63.150 63.100 0.330 0.000 0.835 176 P CB 0.506 32.506 31.700 0.500 0.000 0.948 177 F N 2.373 122.328 119.950 0.008 0.000 2.421 177 F HA 0.401 4.928 4.527 0.000 0.000 0.337 177 F C 1.467 177.236 175.800 -0.052 0.000 1.105 177 F CA -0.690 57.300 58.000 -0.016 0.000 1.049 177 F CB 1.818 40.801 39.000 -0.028 0.000 1.139 177 F HN 0.075 nan 8.300 nan 0.000 0.479 178 R N 3.770 124.299 120.500 0.047 0.000 2.408 178 R HA 0.242 4.582 4.340 0.000 0.000 0.308 178 R C -0.172 176.146 176.300 0.031 0.000 1.210 178 R CA -0.447 55.646 56.100 -0.012 0.000 1.115 178 R CB 0.549 30.808 30.300 -0.068 0.000 1.127 178 R HN 0.623 nan 8.270 nan 0.000 0.523 179 K N 0.000 120.427 120.400 0.045 0.000 2.780 179 K HA 0.000 4.320 4.320 0.000 0.000 0.191 179 K CA 0.000 56.312 56.287 0.041 0.000 0.838 179 K CB 0.000 32.521 32.500 0.034 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543