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 3dy4_1_Q DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.936 174.900 0.059 0.000 0.946 7 G CA 0.000 45.126 45.100 0.043 0.000 0.502 8 Y N 3.875 124.160 120.300 -0.024 0.000 2.480 8 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 8 Y C 0.247 176.125 175.900 -0.036 0.000 1.031 8 Y CA 0.020 58.103 58.100 -0.027 0.000 1.295 8 Y CB 0.982 39.426 38.460 -0.026 0.000 1.162 8 Y HN 0.344 nan 8.280 nan 0.000 0.523 9 D N 4.702 124.791 120.400 -0.519 0.000 2.692 9 D HA 0.060 4.700 4.640 0.000 0.000 0.290 9 D C -0.057 175.973 176.300 -0.450 0.000 1.455 9 D CA -0.358 53.417 54.000 -0.375 0.000 0.796 9 D CB -0.041 40.641 40.800 -0.197 0.000 1.131 9 D HN 0.356 nan 8.370 nan 0.000 0.467 10 R N 1.028 121.051 120.500 -0.796 0.000 2.538 10 R HA 0.283 4.623 4.340 0.000 0.000 0.282 10 R C -0.095 176.062 176.300 -0.238 0.000 1.009 10 R CA 0.099 55.922 56.100 -0.461 0.000 1.063 10 R CB 0.760 30.797 30.300 -0.438 0.000 0.945 10 R HN 0.236 nan 8.270 nan 0.000 0.414 11 A N 6.296 129.029 122.820 -0.146 0.000 2.475 11 A HA 0.113 4.433 4.320 0.000 0.000 0.293 11 A C 1.353 178.899 177.584 -0.064 0.000 1.252 11 A CA -0.129 51.849 52.037 -0.099 0.000 0.920 11 A CB -0.078 18.875 19.000 -0.079 0.000 1.125 11 A HN 0.831 nan 8.150 nan 0.000 0.528 12 L N 1.665 122.859 121.223 -0.048 0.000 2.375 12 L HA 0.018 4.358 4.340 0.000 0.000 0.215 12 L C 1.508 178.353 176.870 -0.043 0.000 1.108 12 L CA 0.441 55.273 54.840 -0.014 0.000 0.830 12 L CB -0.131 41.943 42.059 0.024 0.000 0.959 12 L HN 0.671 nan 8.230 nan 0.000 0.457 13 S N -0.748 114.903 115.700 -0.081 0.000 4.093 13 S HA 0.064 4.534 4.470 0.000 0.000 0.213 13 S C -0.209 174.275 174.600 -0.194 0.000 1.039 13 S CA -0.417 57.704 58.200 -0.132 0.000 1.687 13 S CB 0.179 63.299 63.200 -0.132 0.000 0.882 13 S HN 0.347 nan 8.310 nan 0.000 0.701 14 D N 1.512 122.008 120.400 0.161 0.000 2.836 14 D HA 0.080 4.720 4.640 0.000 0.000 0.221 14 D C -0.749 175.798 176.300 0.412 0.000 1.062 14 D CA 0.642 54.724 54.000 0.138 0.000 1.264 14 D CB -1.336 39.457 40.800 -0.011 0.000 1.161 14 D HN 0.115 nan 8.370 nan 0.000 0.451 15 F N -0.314 119.584 119.950 -0.088 0.000 2.631 15 F HA 0.409 4.936 4.527 0.000 0.000 0.308 15 F C 0.144 175.865 175.800 -0.131 0.000 1.097 15 F CA -1.147 56.779 58.000 -0.123 0.000 0.952 15 F CB 1.786 40.732 39.000 -0.090 0.000 1.307 15 F HN 0.002 nan 8.300 nan 0.000 0.450 16 S N 0.175 115.882 115.700 0.013 0.000 2.638 16 S HA 0.574 5.044 4.470 0.000 0.000 0.302 16 S C -2.508 172.073 174.600 -0.032 0.000 1.096 16 S CA -1.760 56.419 58.200 -0.035 0.000 0.953 16 S CB 2.040 65.145 63.200 -0.160 0.000 1.107 16 S HN 0.342 nan 8.310 nan 0.000 0.503 17 P HA -0.211 nan 4.420 nan 0.000 0.224 17 P C 0.774 178.023 177.300 -0.084 0.000 1.138 17 P CA 1.317 64.400 63.100 -0.030 0.000 0.791 17 P CB -0.303 31.399 31.700 0.003 0.000 0.750 18 E N -0.036 120.117 120.200 -0.079 0.000 2.518 18 E HA -0.300 4.050 4.350 0.000 0.000 0.245 18 E C 1.214 177.706 176.600 -0.179 0.000 1.261 18 E CA 0.601 56.945 56.400 -0.093 0.000 0.993 18 E CB -1.453 28.201 29.700 -0.076 0.000 0.923 18 E HN 0.373 nan 8.360 nan 0.000 0.621 19 G N 0.235 108.932 108.800 -0.170 0.000 2.309 19 G HA2 -0.335 3.625 3.960 0.000 0.000 0.286 19 G HA3 -0.335 3.625 3.960 0.000 0.000 0.286 19 G C -0.147 174.846 174.900 0.155 0.000 1.002 19 G CA 1.095 46.171 45.100 -0.039 0.000 0.786 19 G HN 0.681 nan 8.290 nan 0.000 0.511 20 H N -1.540 117.472 119.070 -0.096 0.000 2.544 20 H HA 0.635 5.191 4.556 0.000 0.000 0.342 20 H C 0.283 175.363 175.328 -0.413 0.000 1.185 20 H CA -1.070 54.815 56.048 -0.271 0.000 1.264 20 H CB 1.501 30.944 29.762 -0.531 0.000 1.607 20 H HN 0.108 nan 8.280 nan 0.000 0.550 21 I N 3.101 123.497 120.570 -0.291 0.000 2.668 21 I HA -0.006 4.164 4.170 0.000 0.000 0.276 21 I C -0.030 175.899 176.117 -0.314 0.000 1.139 21 I CA -0.242 60.836 61.300 -0.370 0.000 1.133 21 I CB 0.371 38.149 38.000 -0.370 0.000 1.327 21 I HN 0.556 nan 8.210 nan 0.000 0.520 22 F N 1.751 121.549 119.950 -0.254 0.000 2.111 22 F HA -0.276 4.251 4.527 0.000 0.000 0.300 22 F C 2.549 177.876 175.800 -0.788 0.000 1.088 22 F CA 1.453 59.096 58.000 -0.596 0.000 1.243 22 F CB -0.549 38.039 39.000 -0.687 0.000 0.996 22 F HN 0.471 nan 8.300 nan 0.000 0.483 23 Q N 0.062 119.691 119.800 -0.285 0.000 2.181 23 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 23 Q C 2.589 178.540 176.000 -0.082 0.000 0.980 23 Q CA 1.323 57.024 55.803 -0.171 0.000 0.862 23 Q CB -0.798 27.893 28.738 -0.079 0.000 0.905 23 Q HN 0.350 nan 8.270 nan 0.000 0.429 24 V N 0.381 120.238 119.914 -0.095 0.000 2.453 24 V HA -0.184 3.936 4.120 0.000 0.000 0.247 24 V C 2.069 178.165 176.094 0.004 0.000 1.048 24 V CA 1.511 63.790 62.300 -0.036 0.000 1.049 24 V CB -0.338 31.449 31.823 -0.059 0.000 0.672 24 V HN 0.302 nan 8.190 nan 0.000 0.457 25 E N -0.679 119.511 120.200 -0.017 0.000 2.072 25 E HA -0.176 4.174 4.350 0.000 0.000 0.191 25 E C 2.194 178.941 176.600 0.245 0.000 0.985 25 E CA 1.277 57.726 56.400 0.081 0.000 0.801 25 E CB -0.111 29.650 29.700 0.101 0.000 0.750 25 E HN 0.621 nan 8.360 nan 0.000 0.452 26 Y N -0.072 120.270 120.300 0.071 0.000 2.352 26 Y HA -0.027 4.523 4.550 0.000 0.000 0.292 26 Y C 2.133 178.051 175.900 0.031 0.000 1.136 26 Y CA 0.643 58.768 58.100 0.042 0.000 1.227 26 Y CB -1.057 37.427 38.460 0.040 0.000 0.991 26 Y HN 0.077 nan 8.280 nan 0.000 0.545 27 A N -0.020 122.911 122.820 0.186 0.000 1.898 27 A HA -0.127 4.193 4.320 0.000 0.000 0.216 27 A C 2.404 180.047 177.584 0.098 0.000 1.181 27 A CA 1.089 53.195 52.037 0.115 0.000 0.620 27 A CB -1.022 18.027 19.000 0.082 0.000 0.819 27 A HN 0.441 nan 8.150 nan 0.000 0.442 28 L N -0.586 120.694 121.223 0.096 0.000 2.131 28 L HA -0.157 4.183 4.340 0.000 0.000 0.210 28 L C 2.477 179.387 176.870 0.067 0.000 1.092 28 L CA 1.115 55.998 54.840 0.072 0.000 0.759 28 L CB -0.289 41.808 42.059 0.063 0.000 0.903 28 L HN 0.357 nan 8.230 nan 0.000 0.435 29 E N -0.041 120.211 120.200 0.086 0.000 2.110 29 E HA -0.215 4.135 4.350 0.000 0.000 0.193 29 E C 2.190 178.811 176.600 0.035 0.000 0.988 29 E CA 1.289 57.720 56.400 0.051 0.000 0.804 29 E CB -0.256 29.465 29.700 0.034 0.000 0.745 29 E HN 0.519 nan 8.360 nan 0.000 0.458 30 A N 0.870 123.720 122.820 0.050 0.000 1.933 30 A HA -0.137 4.183 4.320 0.000 0.000 0.218 30 A C 2.593 180.203 177.584 0.044 0.000 1.175 30 A CA 1.426 53.489 52.037 0.043 0.000 0.628 30 A CB -0.545 18.488 19.000 0.055 0.000 0.814 30 A HN 0.147 nan 8.150 nan 0.000 0.444 31 V N 0.271 120.214 119.914 0.048 0.000 2.307 31 V HA -0.277 3.843 4.120 0.000 0.000 0.245 31 V C 2.362 178.467 176.094 0.017 0.000 1.045 31 V CA 2.282 64.606 62.300 0.042 0.000 1.024 31 V CB -0.760 31.085 31.823 0.037 0.000 0.651 31 V HN 0.557 nan 8.190 nan 0.000 0.449 32 K N 0.126 120.534 120.400 0.012 0.000 2.103 32 K HA -0.224 4.096 4.320 0.000 0.000 0.207 32 K C 2.338 178.934 176.600 -0.007 0.000 1.048 32 K CA 1.615 57.902 56.287 -0.001 0.000 0.930 32 K CB -0.275 32.227 32.500 0.002 0.000 0.716 32 K HN 0.330 nan 8.250 nan 0.000 0.444 33 R N 1.358 121.857 120.500 -0.000 0.000 2.236 33 R HA -0.021 4.319 4.340 0.000 0.000 0.208 33 R C 0.711 177.008 176.300 -0.005 0.000 1.036 33 R CA 0.365 56.462 56.100 -0.005 0.000 1.001 33 R CB -0.030 30.269 30.300 -0.002 0.000 0.896 33 R HN 0.128 nan 8.270 nan 0.000 0.464 34 G N 0.455 109.255 108.800 0.001 0.000 2.606 34 G HA2 0.085 4.045 3.960 0.000 0.000 0.252 34 G HA3 0.085 4.045 3.960 0.000 0.000 0.252 34 G C -0.282 174.592 174.900 -0.042 0.000 1.206 34 G CA -0.102 44.995 45.100 -0.005 0.000 0.861 34 G HN 0.352 nan 8.290 nan 0.000 0.561 35 T N -2.219 112.294 114.554 -0.067 0.000 2.906 35 T HA 0.111 4.461 4.350 0.000 0.000 0.320 35 T C 0.722 175.352 174.700 -0.117 0.000 1.088 35 T CA -0.475 61.569 62.100 -0.093 0.000 1.120 35 T CB 0.532 69.331 68.868 -0.115 0.000 1.000 35 T HN 0.670 nan 8.240 nan 0.000 0.550 36 C N 2.759 121.995 119.300 -0.108 0.000 2.652 36 C HA 0.696 5.156 4.460 0.000 0.000 0.412 36 C C 0.570 175.474 174.990 -0.142 0.000 1.294 36 C CA 0.236 59.186 59.018 -0.113 0.000 2.127 36 C CB -1.394 26.288 27.740 -0.096 0.000 2.691 36 C HN 1.207 nan 8.230 nan 0.000 0.615 37 A N 4.554 127.288 122.820 -0.143 0.000 2.449 37 A HA 0.780 5.100 4.320 0.000 0.000 0.302 37 A C -0.945 176.558 177.584 -0.134 0.000 1.048 37 A CA -0.402 51.543 52.037 -0.154 0.000 0.708 37 A CB 1.577 20.467 19.000 -0.182 0.000 1.274 37 A HN 1.708 nan 8.150 nan 0.000 0.410 38 V N 0.645 120.487 119.914 -0.120 0.000 3.049 38 V HA 0.958 5.078 4.120 0.000 0.000 0.309 38 V C -0.267 175.773 176.094 -0.091 0.000 1.148 38 V CA 0.391 62.627 62.300 -0.107 0.000 0.990 38 V CB 2.359 34.132 31.823 -0.084 0.000 1.039 38 V HN 1.862 nan 8.190 nan 0.000 0.430 39 G N 3.328 112.075 108.800 -0.087 0.000 2.741 39 G HA2 0.664 4.624 3.960 0.000 0.000 0.293 39 G HA3 0.664 4.624 3.960 0.000 0.000 0.293 39 G C -1.338 173.533 174.900 -0.048 0.000 1.457 39 G CA 0.045 45.107 45.100 -0.064 0.000 1.098 39 G HN 1.636 nan 8.290 nan 0.000 0.536 40 V N -0.241 119.670 119.914 -0.006 0.000 2.638 40 V HA 0.837 4.957 4.120 0.000 0.000 0.306 40 V C -0.439 175.702 176.094 0.079 0.000 1.052 40 V CA -1.346 60.975 62.300 0.033 0.000 0.885 40 V CB 1.752 33.654 31.823 0.133 0.000 0.999 40 V HN 0.926 nan 8.190 nan 0.000 0.424 41 K N 3.473 123.932 120.400 0.099 0.000 2.159 41 K HA 0.821 5.141 4.320 0.000 0.000 0.266 41 K C 0.284 177.020 176.600 0.226 0.000 0.975 41 K CA -0.134 56.222 56.287 0.115 0.000 0.865 41 K CB 2.020 34.544 32.500 0.039 0.000 1.087 41 K HN 0.952 nan 8.250 nan 0.000 0.446 42 G N 1.341 110.243 108.800 0.169 0.000 2.695 42 G HA2 0.071 4.031 3.960 0.000 0.000 0.213 42 G HA3 0.071 4.031 3.960 0.000 0.000 0.213 42 G C 0.081 175.063 174.900 0.136 0.000 1.406 42 G CA -0.566 44.623 45.100 0.148 0.000 1.049 42 G HN 0.709 nan 8.290 nan 0.000 0.573 43 K N -0.025 120.439 120.400 0.107 0.000 2.379 43 K HA 0.033 4.353 4.320 0.000 0.000 0.194 43 K C 0.170 176.852 176.600 0.136 0.000 1.031 43 K CA 0.683 57.029 56.287 0.099 0.000 1.037 43 K CB 0.041 32.576 32.500 0.058 0.000 0.824 43 K HN 0.575 nan 8.250 nan 0.000 0.516 44 N N 0.192 118.994 118.700 0.170 0.000 2.528 44 N HA 0.047 4.787 4.740 0.000 0.000 0.266 44 N C -0.774 174.899 175.510 0.272 0.000 1.528 44 N CA -0.290 52.877 53.050 0.196 0.000 0.959 44 N CB -0.936 37.595 38.487 0.073 0.000 1.430 44 N HN 0.213 nan 8.380 nan 0.000 0.511 45 C N -2.338 117.217 119.300 0.426 0.000 3.034 45 C HA 0.804 5.264 4.460 0.000 0.000 0.336 45 C C -1.701 173.442 174.990 0.255 0.000 1.304 45 C CA -0.661 58.618 59.018 0.434 0.000 1.197 45 C CB 1.197 29.070 27.740 0.222 0.000 1.373 45 C HN 0.012 nan 8.230 nan 0.000 0.459 46 V N 0.841 120.859 119.914 0.173 0.000 2.808 46 V HA 0.808 4.928 4.120 0.000 0.000 0.308 46 V C -0.540 175.587 176.094 0.055 0.000 1.099 46 V CA -0.429 61.901 62.300 0.050 0.000 0.920 46 V CB 1.646 33.425 31.823 -0.072 0.000 1.014 46 V HN 1.005 nan 8.190 nan 0.000 0.425 47 V N 4.904 124.838 119.914 0.033 0.000 2.680 47 V HA 0.609 4.729 4.120 0.000 0.000 0.309 47 V C -0.591 175.494 176.094 -0.015 0.000 1.052 47 V CA -0.603 61.703 62.300 0.010 0.000 0.908 47 V CB 2.059 33.883 31.823 0.003 0.000 1.001 47 V HN 0.664 nan 8.190 nan 0.000 0.431 48 L N 3.233 124.438 121.223 -0.030 0.000 2.362 48 L HA 0.882 5.222 4.340 0.000 0.000 0.275 48 L C 0.286 177.117 176.870 -0.065 0.000 0.998 48 L CA -0.359 54.452 54.840 -0.048 0.000 0.820 48 L CB 2.150 44.183 42.059 -0.043 0.000 1.270 48 L HN 0.815 nan 8.230 nan 0.000 0.415 49 G N 1.567 110.319 108.800 -0.080 0.000 2.571 49 G HA2 0.684 4.644 3.960 0.000 0.000 0.304 49 G HA3 0.684 4.644 3.960 0.000 0.000 0.304 49 G C -1.366 173.469 174.900 -0.109 0.000 1.314 49 G CA -0.322 44.723 45.100 -0.092 0.000 0.975 49 G HN 0.632 nan 8.290 nan 0.000 0.485 50 C N 0.571 119.802 119.300 -0.115 0.000 2.888 50 C HA 0.697 5.157 4.460 0.000 0.000 0.308 50 C C 0.063 174.982 174.990 -0.119 0.000 1.213 50 C CA -1.047 57.888 59.018 -0.139 0.000 1.461 50 C CB 1.524 29.158 27.740 -0.177 0.000 1.934 50 C HN 0.997 nan 8.230 nan 0.000 0.474 51 E N 1.129 121.257 120.200 -0.120 0.000 2.280 51 E HA 0.684 5.034 4.350 0.000 0.000 0.264 51 E C -0.901 175.644 176.600 -0.091 0.000 1.064 51 E CA -0.687 55.656 56.400 -0.096 0.000 0.900 51 E CB 1.007 30.654 29.700 -0.088 0.000 1.123 51 E HN 0.579 nan 8.360 nan 0.000 0.418 52 R N 1.317 121.776 120.500 -0.069 0.000 2.439 52 R HA 0.327 4.667 4.340 0.000 0.000 0.310 52 R C -0.097 176.175 176.300 -0.046 0.000 0.955 52 R CA -0.798 55.267 56.100 -0.057 0.000 0.853 52 R CB 1.717 31.990 30.300 -0.045 0.000 1.171 52 R HN 0.451 nan 8.270 nan 0.000 0.449 53 R N 0.489 120.964 120.500 -0.042 0.000 2.924 53 R HA -0.005 4.335 4.340 0.000 0.000 0.272 53 R C 0.123 176.408 176.300 -0.025 0.000 1.012 53 R CA 0.665 56.745 56.100 -0.032 0.000 1.171 53 R CB 0.476 30.761 30.300 -0.025 0.000 1.086 53 R HN 0.568 nan 8.270 nan 0.000 0.489 54 S N -0.873 114.814 115.700 -0.021 0.000 2.787 54 S HA 0.022 4.492 4.470 0.000 0.000 0.255 54 S C 1.055 175.647 174.600 -0.014 0.000 1.051 54 S CA -0.266 57.923 58.200 -0.017 0.000 1.124 54 S CB 0.874 64.063 63.200 -0.018 0.000 1.104 54 S HN 0.677 nan 8.310 nan 0.000 0.623 55 T N 2.571 117.118 114.554 -0.013 0.000 2.751 55 T HA -0.074 4.276 4.350 0.000 0.000 0.268 55 T C 0.247 174.941 174.700 -0.008 0.000 1.045 55 T CA 1.284 63.378 62.100 -0.011 0.000 1.142 55 T CB -0.086 68.777 68.868 -0.009 0.000 0.851 55 T HN 0.149 nan 8.240 nan 0.000 0.474 56 L N 0.276 121.495 121.223 -0.008 0.000 2.482 56 L HA 0.557 4.897 4.340 0.000 0.000 0.263 56 L C -0.661 176.205 176.870 -0.007 0.000 0.957 56 L CA -0.875 53.961 54.840 -0.006 0.000 0.836 56 L CB 2.210 44.267 42.059 -0.004 0.000 1.324 56 L HN -0.157 nan 8.230 nan 0.000 0.406 57 K N 3.763 124.159 120.400 -0.006 0.000 2.613 57 K HA 0.593 4.913 4.320 0.000 0.000 0.248 57 K C -0.986 175.611 176.600 -0.004 0.000 0.959 57 K CA -0.345 55.938 56.287 -0.006 0.000 0.855 57 K CB 1.541 34.036 32.500 -0.007 0.000 1.143 57 K HN 0.490 nan 8.250 nan 0.000 0.437 58 L N 3.058 124.279 121.223 -0.003 0.000 4.886 58 L HA 0.030 4.370 4.340 0.000 0.000 0.518 58 L C -0.707 176.162 176.870 -0.001 0.000 0.845 58 L CA 0.331 55.170 54.840 -0.002 0.000 2.020 58 L CB -0.318 41.739 42.059 -0.002 0.000 1.591 58 L HN 0.622 nan 8.230 nan 0.000 0.535 59 Q N -0.526 119.273 119.800 -0.002 0.000 2.407 59 Q HA 0.360 4.700 4.340 0.000 0.000 0.214 59 Q C -0.304 175.697 176.000 0.000 0.000 1.043 59 Q CA -0.257 55.546 55.803 -0.000 0.000 0.983 59 Q CB 0.872 29.610 28.738 -0.001 0.000 1.211 59 Q HN 0.105 nan 8.270 nan 0.000 0.564 60 D N 0.836 121.237 120.400 0.002 0.000 2.477 60 D HA 0.062 4.702 4.640 0.000 0.000 0.239 60 D C -0.325 175.977 176.300 0.003 0.000 1.102 60 D CA -0.454 53.547 54.000 0.002 0.000 0.901 60 D CB 0.519 41.321 40.800 0.003 0.000 1.026 60 D HN 0.540 nan 8.370 nan 0.000 0.515 61 T N 2.375 116.930 114.554 0.001 0.000 4.161 61 T HA -0.089 4.261 4.350 0.000 0.000 0.261 61 T C 2.189 176.890 174.700 0.003 0.000 1.039 61 T CA 0.075 62.175 62.100 0.001 0.000 1.058 61 T CB -1.424 67.443 68.868 -0.002 0.000 1.171 61 T HN 0.649 nan 8.240 nan 0.000 0.635 62 I N -1.410 119.164 120.570 0.007 0.000 2.499 62 I HA -0.302 3.868 4.170 0.000 0.000 0.248 62 I C 0.766 176.890 176.117 0.012 0.000 0.945 62 I CA 1.384 62.689 61.300 0.009 0.000 1.309 62 I CB -2.460 35.545 38.000 0.008 0.000 0.994 62 I HN 0.218 nan 8.210 nan 0.000 0.434 63 T N 5.513 120.074 114.554 0.011 0.000 2.822 63 T HA 0.117 4.467 4.350 0.000 0.000 0.288 63 T C -1.792 172.919 174.700 0.019 0.000 0.991 63 T CA -0.457 61.652 62.100 0.014 0.000 1.176 63 T CB -0.212 68.662 68.868 0.010 0.000 0.951 63 T HN 0.440 nan 8.240 nan 0.000 0.526 64 P HA 0.032 nan 4.420 nan 0.000 0.260 64 P C 0.137 177.462 177.300 0.041 0.000 1.172 64 P CA -0.146 62.977 63.100 0.038 0.000 0.760 64 P CB 0.394 32.124 31.700 0.050 0.000 0.773 65 S N 2.389 118.110 115.700 0.035 0.000 2.655 65 S HA 0.239 4.709 4.470 0.000 0.000 0.265 65 S C 1.160 175.782 174.600 0.038 0.000 1.240 65 S CA -0.395 57.817 58.200 0.020 0.000 0.986 65 S CB 1.285 64.490 63.200 0.008 0.000 0.985 65 S HN 0.267 nan 8.310 nan 0.000 0.562 66 K N -0.139 120.248 120.400 -0.021 0.000 2.137 66 K HA 0.272 4.592 4.320 0.000 0.000 0.202 66 K C -0.059 176.535 176.600 -0.011 0.000 1.052 66 K CA 0.376 56.615 56.287 -0.080 0.000 0.961 66 K CB -0.226 32.120 32.500 -0.256 0.000 0.741 66 K HN 0.527 nan 8.250 nan 0.000 0.452 67 V N 1.851 121.758 119.914 -0.012 0.000 2.408 67 V HA 0.194 4.314 4.120 0.000 0.000 0.267 67 V C -0.411 175.707 176.094 0.039 0.000 1.047 67 V CA -0.346 61.960 62.300 0.010 0.000 0.937 67 V CB 1.137 32.953 31.823 -0.013 0.000 0.999 67 V HN 0.098 nan 8.190 nan 0.000 0.472 68 S N 4.933 120.669 115.700 0.060 0.000 2.501 68 S HA 0.516 4.986 4.470 0.000 0.000 0.301 68 S C -0.305 174.311 174.600 0.026 0.000 1.096 68 S CA -0.951 57.278 58.200 0.048 0.000 1.063 68 S CB 1.451 64.686 63.200 0.059 0.000 1.042 68 S HN 0.645 nan 8.310 nan 0.000 0.494 69 K N 2.228 122.641 120.400 0.020 0.000 2.234 69 K HA 0.395 4.715 4.320 0.000 0.000 0.282 69 K C 0.445 177.049 176.600 0.006 0.000 1.039 69 K CA -0.428 55.867 56.287 0.013 0.000 0.928 69 K CB 0.798 33.312 32.500 0.023 0.000 1.039 69 K HN 0.501 nan 8.250 nan 0.000 0.470 70 I N 0.374 120.936 120.570 -0.012 0.000 2.729 70 I HA 0.011 4.181 4.170 0.000 0.000 0.256 70 I C 0.537 176.655 176.117 0.002 0.000 1.115 70 I CA 0.825 62.115 61.300 -0.016 0.000 1.446 70 I CB 0.120 38.094 38.000 -0.043 0.000 1.176 70 I HN 0.666 nan 8.210 nan 0.000 0.446 71 D N -0.658 119.743 120.400 0.002 0.000 2.652 71 D HA 0.157 4.797 4.640 0.000 0.000 0.285 71 D C 0.810 177.187 176.300 0.129 0.000 1.173 71 D CA 0.031 54.084 54.000 0.088 0.000 0.981 71 D CB 1.705 42.616 40.800 0.185 0.000 1.440 71 D HN -0.071 nan 8.370 nan 0.000 0.485 72 S N -0.207 115.617 115.700 0.207 0.000 2.500 72 S HA -0.192 4.278 4.470 0.000 0.000 0.239 72 S C 1.244 175.984 174.600 0.233 0.000 0.989 72 S CA 1.356 59.660 58.200 0.173 0.000 0.951 72 S CB -0.523 62.751 63.200 0.124 0.000 0.759 72 S HN 0.623 nan 8.310 nan 0.000 0.523 73 H N -0.739 118.366 119.070 0.059 0.000 3.058 73 H HA 0.564 5.120 4.556 0.000 0.000 0.266 73 H C -0.289 175.098 175.328 0.097 0.000 1.135 73 H CA -0.411 55.694 56.048 0.094 0.000 1.174 73 H CB -0.374 29.450 29.762 0.103 0.000 1.581 73 H HN 0.310 nan 8.280 nan 0.000 0.553 74 V N 1.881 121.625 119.914 -0.283 0.000 2.760 74 V HA 0.517 4.637 4.120 0.000 0.000 0.309 74 V C -0.083 175.949 176.094 -0.103 0.000 1.077 74 V CA -0.904 61.245 62.300 -0.251 0.000 0.910 74 V CB 2.166 33.743 31.823 -0.409 0.000 1.008 74 V HN 0.244 nan 8.190 nan 0.000 0.424 75 V N 2.206 122.086 119.914 -0.057 0.000 3.001 75 V HA 0.854 4.974 4.120 0.000 0.000 0.314 75 V C -0.974 175.111 176.094 -0.015 0.000 1.099 75 V CA -0.999 61.288 62.300 -0.022 0.000 0.989 75 V CB 2.164 33.986 31.823 -0.001 0.000 1.040 75 V HN 0.846 nan 8.190 nan 0.000 0.434 76 L N 2.741 123.968 121.223 0.006 0.000 2.438 76 L HA 0.857 5.197 4.340 0.000 0.000 0.270 76 L C -0.100 176.814 176.870 0.074 0.000 0.972 76 L CA 0.035 54.890 54.840 0.025 0.000 0.831 76 L CB 2.046 44.112 42.059 0.011 0.000 1.273 76 L HN 1.145 nan 8.230 nan 0.000 0.405 77 S N 3.125 118.864 115.700 0.065 0.000 2.689 77 S HA 0.897 5.367 4.470 0.000 0.000 0.306 77 S C -0.657 174.021 174.600 0.130 0.000 1.104 77 S CA -0.569 57.665 58.200 0.056 0.000 0.973 77 S CB 1.988 65.149 63.200 -0.064 0.000 1.121 77 S HN 0.710 nan 8.310 nan 0.000 0.523 78 F N -2.174 117.742 119.950 -0.057 0.000 2.779 78 F HA 0.845 5.372 4.527 0.000 0.000 0.316 78 F C -1.235 174.533 175.800 -0.053 0.000 1.164 78 F CA -0.893 57.071 58.000 -0.060 0.000 0.924 78 F CB 1.195 40.160 39.000 -0.058 0.000 1.348 78 F HN 0.556 nan 8.300 nan 0.000 0.467 79 S N 0.461 116.212 115.700 0.085 0.000 2.614 79 S HA 0.867 5.337 4.470 0.000 0.000 0.288 79 S C -0.178 174.543 174.600 0.202 0.000 1.137 79 S CA -0.083 58.123 58.200 0.010 0.000 0.992 79 S CB 1.153 64.324 63.200 -0.049 0.000 1.026 79 S HN 1.682 nan 8.310 nan 0.000 0.486 80 G N 1.901 110.829 108.800 0.214 0.000 2.260 80 G HA2 0.056 4.016 3.960 0.000 0.000 0.250 80 G HA3 0.056 4.016 3.960 0.000 0.000 0.250 80 G C -1.680 173.349 174.900 0.215 0.000 1.340 80 G CA -1.144 44.067 45.100 0.186 0.000 1.056 80 G HN 0.670 nan 8.290 nan 0.000 0.471 81 L N 1.571 122.873 121.223 0.132 0.000 2.462 81 L HA 0.180 4.520 4.340 0.000 0.000 0.272 81 L C 1.648 178.558 176.870 0.067 0.000 1.166 81 L CA -0.023 54.871 54.840 0.090 0.000 0.880 81 L CB 0.366 42.451 42.059 0.043 0.000 1.142 81 L HN 0.681 nan 8.230 nan 0.000 0.473 82 N N 2.346 121.108 118.700 0.103 0.000 2.171 82 N HA -0.138 4.602 4.740 0.000 0.000 0.184 82 N C 1.879 177.352 175.510 -0.063 0.000 1.021 82 N CA 1.033 54.123 53.050 0.066 0.000 0.854 82 N CB 0.064 38.639 38.487 0.146 0.000 0.994 82 N HN 0.834 nan 8.380 nan 0.000 0.426 83 A N 1.717 124.525 122.820 -0.020 0.000 1.892 83 A HA -0.224 4.096 4.320 0.000 0.000 0.218 83 A C 1.665 179.219 177.584 -0.049 0.000 1.188 83 A CA 1.869 53.889 52.037 -0.029 0.000 0.631 83 A CB -0.505 18.489 19.000 -0.011 0.000 0.822 83 A HN 0.161 nan 8.150 nan 0.000 0.447 84 D N -0.057 120.320 120.400 -0.040 0.000 2.097 84 D HA -0.140 4.500 4.640 0.000 0.000 0.195 84 D C 2.517 178.768 176.300 -0.083 0.000 0.989 84 D CA 1.913 55.929 54.000 0.026 0.000 0.827 84 D CB -0.487 40.368 40.800 0.092 0.000 0.966 84 D HN 0.590 nan 8.370 nan 0.000 0.456 85 S N 0.763 116.257 115.700 -0.343 0.000 2.374 85 S HA -0.240 4.230 4.470 0.000 0.000 0.227 85 S C 1.947 176.306 174.600 -0.400 0.000 1.037 85 S CA 0.884 58.700 58.200 -0.639 0.000 1.024 85 S CB -0.374 61.825 63.200 -1.669 0.000 0.861 85 S HN 0.186 nan 8.310 nan 0.000 0.456 86 R N 0.516 120.858 120.500 -0.263 0.000 2.094 86 R HA -0.082 4.258 4.340 0.000 0.000 0.239 86 R C 2.224 178.463 176.300 -0.100 0.000 1.137 86 R CA 1.771 57.786 56.100 -0.142 0.000 0.943 86 R CB -0.865 29.390 30.300 -0.075 0.000 0.850 86 R HN 0.413 nan 8.270 nan 0.000 0.433 87 I N 1.170 121.706 120.570 -0.057 0.000 2.208 87 I HA -0.259 3.911 4.170 0.000 0.000 0.245 87 I C 2.387 178.439 176.117 -0.109 0.000 1.097 87 I CA 1.277 62.575 61.300 -0.005 0.000 1.363 87 I CB -0.786 37.301 38.000 0.145 0.000 1.051 87 I HN 0.149 nan 8.210 nan 0.000 0.413 88 L N -0.717 120.342 121.223 -0.274 0.000 2.046 88 L HA -0.214 4.126 4.340 0.000 0.000 0.208 88 L C 2.499 179.245 176.870 -0.206 0.000 1.077 88 L CA 1.182 55.785 54.840 -0.395 0.000 0.747 88 L CB -0.471 41.248 42.059 -0.567 0.000 0.896 88 L HN 0.144 nan 8.230 nan 0.000 0.432 89 I N -0.004 120.463 120.570 -0.172 0.000 2.208 89 I HA -0.292 3.878 4.170 0.000 0.000 0.245 89 I C 2.578 178.669 176.117 -0.044 0.000 1.097 89 I CA 1.330 62.573 61.300 -0.095 0.000 1.363 89 I CB -0.257 37.694 38.000 -0.083 0.000 1.051 89 I HN 0.236 nan 8.210 nan 0.000 0.413 90 E N 1.229 121.406 120.200 -0.038 0.000 2.031 90 E HA -0.229 4.121 4.350 0.000 0.000 0.193 90 E C 2.113 178.727 176.600 0.024 0.000 0.994 90 E CA 1.711 58.109 56.400 -0.004 0.000 0.800 90 E CB -0.148 29.554 29.700 0.003 0.000 0.752 90 E HN 0.292 nan 8.360 nan 0.000 0.447 91 K N -0.108 120.316 120.400 0.040 0.000 2.103 91 K HA -0.146 4.174 4.320 0.000 0.000 0.207 91 K C 2.154 178.875 176.600 0.201 0.000 1.048 91 K CA 1.188 57.553 56.287 0.130 0.000 0.930 91 K CB -0.261 32.317 32.500 0.130 0.000 0.716 91 K HN 0.230 nan 8.250 nan 0.000 0.444 92 A N 1.557 124.465 122.820 0.147 0.000 1.898 92 A HA -0.152 4.168 4.320 0.000 0.000 0.216 92 A C 2.083 179.671 177.584 0.007 0.000 1.181 92 A CA 1.188 53.298 52.037 0.122 0.000 0.620 92 A CB -0.341 18.691 19.000 0.053 0.000 0.819 92 A HN 0.207 nan 8.150 nan 0.000 0.442 93 R N -0.745 119.759 120.500 0.006 0.000 2.096 93 R HA -0.067 4.273 4.340 0.000 0.000 0.235 93 R C 2.018 178.312 176.300 -0.009 0.000 1.127 93 R CA 1.393 57.492 56.100 -0.002 0.000 0.968 93 R CB -0.489 29.813 30.300 0.004 0.000 0.861 93 R HN 0.385 nan 8.270 nan 0.000 0.440 94 V N 0.990 120.900 119.914 -0.007 0.000 2.307 94 V HA -0.217 3.903 4.120 0.000 0.000 0.245 94 V C 2.232 178.292 176.094 -0.057 0.000 1.045 94 V CA 2.002 64.294 62.300 -0.013 0.000 1.024 94 V CB -0.393 31.437 31.823 0.011 0.000 0.651 94 V HN 0.284 nan 8.190 nan 0.000 0.449 95 E N 0.892 121.002 120.200 -0.150 0.000 2.204 95 E HA -0.170 4.180 4.350 0.000 0.000 0.195 95 E C 2.009 178.532 176.600 -0.128 0.000 0.990 95 E CA 1.568 57.793 56.400 -0.292 0.000 0.821 95 E CB -0.395 28.735 29.700 -0.949 0.000 0.750 95 E HN 0.524 nan 8.360 nan 0.000 0.477 96 A N 0.439 123.213 122.820 -0.076 0.000 1.858 96 A HA -0.199 4.121 4.320 0.000 0.000 0.216 96 A C 2.151 179.753 177.584 0.032 0.000 1.190 96 A CA 1.607 53.641 52.037 -0.005 0.000 0.617 96 A CB -0.550 18.455 19.000 0.008 0.000 0.827 96 A HN 0.246 nan 8.150 nan 0.000 0.443 97 Q N -0.311 119.498 119.800 0.014 0.000 2.084 97 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 97 Q C 2.443 178.449 176.000 0.010 0.000 0.978 97 Q CA 1.655 57.468 55.803 0.017 0.000 0.844 97 Q CB -0.862 27.881 28.738 0.008 0.000 0.898 97 Q HN 0.644 nan 8.270 nan 0.000 0.426 98 S N 0.063 115.763 115.700 -0.001 0.000 2.382 98 S HA -0.195 4.275 4.470 0.000 0.000 0.228 98 S C 1.889 176.480 174.600 -0.015 0.000 1.027 98 S CA 1.129 59.322 58.200 -0.012 0.000 0.991 98 S CB -0.229 62.959 63.200 -0.020 0.000 0.823 98 S HN 0.478 nan 8.310 nan 0.000 0.469 99 H N 0.813 119.827 119.070 -0.093 0.000 2.389 99 H HA 0.084 4.640 4.556 0.000 0.000 0.299 99 H C 2.283 177.544 175.328 -0.112 0.000 1.081 99 H CA 1.464 57.429 56.048 -0.137 0.000 1.345 99 H CB -0.018 29.613 29.762 -0.217 0.000 1.393 99 H HN 0.390 nan 8.280 nan 0.000 0.520 100 R N -0.274 120.248 120.500 0.037 0.000 2.075 100 R HA -0.093 4.247 4.340 0.000 0.000 0.232 100 R C 2.514 178.778 176.300 -0.060 0.000 1.126 100 R CA 1.069 57.169 56.100 0.000 0.000 0.963 100 R CB -0.193 30.121 30.300 0.023 0.000 0.858 100 R HN 0.171 nan 8.270 nan 0.000 0.435 101 L N 0.482 121.673 121.223 -0.052 0.000 2.093 101 L HA -0.144 4.196 4.340 0.000 0.000 0.208 101 L C 2.248 179.069 176.870 -0.081 0.000 1.085 101 L CA 2.148 56.955 54.840 -0.054 0.000 0.755 101 L CB -0.427 41.610 42.059 -0.036 0.000 0.904 101 L HN 0.342 nan 8.230 nan 0.000 0.435 102 T N -4.754 109.727 114.554 -0.122 0.000 3.010 102 T HA 0.034 4.384 4.350 0.000 0.000 0.252 102 T C 1.557 176.148 174.700 -0.183 0.000 1.047 102 T CA 0.338 62.357 62.100 -0.135 0.000 1.140 102 T CB -0.173 68.618 68.868 -0.128 0.000 0.885 102 T HN 0.101 nan 8.240 nan 0.000 0.464 103 L N 0.863 121.904 121.223 -0.303 0.000 2.585 103 L HA 0.388 4.728 4.340 0.000 0.000 0.226 103 L C 0.745 177.497 176.870 -0.197 0.000 1.113 103 L CA 0.775 55.425 54.840 -0.316 0.000 0.876 103 L CB -1.339 40.354 42.059 -0.610 0.000 1.072 103 L HN 0.490 nan 8.230 nan 0.000 0.468 104 E N 1.137 121.245 120.200 -0.152 0.000 2.320 104 E HA -0.229 4.121 4.350 0.000 0.000 0.234 104 E C -0.400 176.162 176.600 -0.062 0.000 1.183 104 E CA 0.536 56.885 56.400 -0.085 0.000 0.713 104 E CB -0.761 28.899 29.700 -0.066 0.000 1.226 104 E HN 0.316 nan 8.360 nan 0.000 0.382 105 D N -0.746 119.626 120.400 -0.047 0.000 2.812 105 D HA 0.156 4.796 4.640 0.000 0.000 0.210 105 D C -2.743 173.627 176.300 0.115 0.000 1.260 105 D CA -1.363 52.645 54.000 0.012 0.000 0.817 105 D CB 1.541 42.351 40.800 0.018 0.000 1.694 105 D HN -0.235 nan 8.370 nan 0.000 0.530 106 P HA 0.078 nan 4.420 nan 0.000 0.269 106 P C 0.343 177.659 177.300 0.027 0.000 1.215 106 P CA -0.472 62.654 63.100 0.043 0.000 0.780 106 P CB 0.477 32.070 31.700 -0.179 0.000 0.898 107 V N 0.023 119.888 119.914 -0.081 0.000 2.999 107 V HA 0.196 4.316 4.120 0.000 0.000 0.307 107 V C 0.824 176.923 176.094 0.009 0.000 1.084 107 V CA -0.080 62.004 62.300 -0.360 0.000 1.155 107 V CB -0.781 30.888 31.823 -0.257 0.000 0.975 107 V HN 0.769 nan 8.190 nan 0.000 0.490 108 T N 0.722 115.255 114.554 -0.035 0.000 2.849 108 T HA 0.415 4.765 4.350 0.000 0.000 0.284 108 T C 1.005 175.740 174.700 0.057 0.000 1.004 108 T CA -0.065 62.082 62.100 0.078 0.000 1.021 108 T CB 1.425 70.341 68.868 0.079 0.000 1.013 108 T HN 0.536 nan 8.240 nan 0.000 0.527 109 V N 0.887 120.835 119.914 0.057 0.000 2.427 109 V HA -0.097 4.023 4.120 0.000 0.000 0.248 109 V C 2.925 178.956 176.094 -0.106 0.000 1.051 109 V CA 1.904 64.207 62.300 0.004 0.000 1.048 109 V CB -0.935 30.936 31.823 0.081 0.000 0.666 109 V HN 0.992 nan 8.190 nan 0.000 0.456 110 E N -0.175 119.952 120.200 -0.121 0.000 2.077 110 E HA -0.263 4.087 4.350 0.000 0.000 0.193 110 E C 2.160 178.572 176.600 -0.312 0.000 0.989 110 E CA 1.783 57.922 56.400 -0.435 0.000 0.800 110 E CB -0.256 29.364 29.700 -0.133 0.000 0.746 110 E HN 0.707 nan 8.360 nan 0.000 0.452 111 Y N 1.234 121.405 120.300 -0.214 0.000 2.114 111 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 111 Y C 2.359 178.142 175.900 -0.196 0.000 1.143 111 Y CA 1.642 59.630 58.100 -0.186 0.000 1.135 111 Y CB -0.490 37.859 38.460 -0.186 0.000 0.980 111 Y HN 0.053 nan 8.280 nan 0.000 0.499 112 L N -0.113 121.090 121.223 -0.034 0.000 2.189 112 L HA -0.225 4.115 4.340 0.000 0.000 0.214 112 L C 1.812 178.563 176.870 -0.198 0.000 1.097 112 L CA 2.498 57.295 54.840 -0.072 0.000 0.764 112 L CB -1.141 40.892 42.059 -0.044 0.000 0.900 112 L HN 0.404 nan 8.230 nan 0.000 0.436 113 T N -0.676 113.678 114.554 -0.334 0.000 2.770 113 T HA -0.174 4.176 4.350 0.000 0.000 0.258 113 T C 1.885 176.174 174.700 -0.686 0.000 1.039 113 T CA 1.331 63.157 62.100 -0.457 0.000 1.143 113 T CB -0.108 68.410 68.868 -0.583 0.000 0.866 113 T HN 0.319 nan 8.240 nan 0.000 0.428 114 R N -0.210 119.795 120.500 -0.825 0.000 2.139 114 R HA -0.167 4.173 4.340 0.000 0.000 0.243 114 R C 2.235 178.208 176.300 -0.545 0.000 1.145 114 R CA 1.423 57.012 56.100 -0.852 0.000 0.976 114 R CB -0.463 29.502 30.300 -0.558 0.000 0.866 114 R HN 0.493 nan 8.270 nan 0.000 0.449 115 Y N 0.147 120.078 120.300 -0.613 0.000 2.133 115 Y HA -0.143 4.407 4.550 0.000 0.000 0.287 115 Y C 1.920 177.629 175.900 -0.319 0.000 1.134 115 Y CA 1.676 59.506 58.100 -0.451 0.000 1.133 115 Y CB -0.372 37.824 38.460 -0.440 0.000 0.987 115 Y HN -0.127 nan 8.280 nan 0.000 0.502 116 V N 0.763 120.443 119.914 -0.390 0.000 2.407 116 V HA -0.320 3.800 4.120 0.000 0.000 0.248 116 V C 2.693 178.529 176.094 -0.431 0.000 1.055 116 V CA 1.796 63.834 62.300 -0.436 0.000 1.049 116 V CB -1.659 30.005 31.823 -0.265 0.000 0.662 116 V HN 0.574 nan 8.190 nan 0.000 0.455 117 A N 0.584 123.174 122.820 -0.385 0.000 1.902 117 A HA -0.082 4.238 4.320 0.000 0.000 0.217 117 A C 2.431 179.886 177.584 -0.215 0.000 1.181 117 A CA 1.916 53.794 52.037 -0.264 0.000 0.623 117 A CB -1.201 17.628 19.000 -0.285 0.000 0.818 117 A HN 0.521 nan 8.150 nan 0.000 0.443 118 G N -0.401 108.228 108.800 -0.284 0.000 2.421 118 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 118 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 118 G C 1.518 176.308 174.900 -0.183 0.000 1.171 118 G CA 1.295 46.273 45.100 -0.204 0.000 0.775 118 G HN 0.324 nan 8.290 nan 0.000 0.543 119 V N 0.562 120.273 119.914 -0.339 0.000 2.332 119 V HA -0.289 3.831 4.120 0.000 0.000 0.248 119 V C 2.905 178.992 176.094 -0.012 0.000 1.055 119 V CA 2.350 64.522 62.300 -0.214 0.000 1.038 119 V CB -0.656 30.895 31.823 -0.453 0.000 0.651 119 V HN 0.442 nan 8.190 nan 0.000 0.450 120 Q N -0.816 118.897 119.800 -0.146 0.000 2.046 120 Q HA -0.242 4.098 4.340 0.000 0.000 0.200 120 Q C 2.486 178.569 176.000 0.140 0.000 0.975 120 Q CA 1.586 57.400 55.803 0.018 0.000 0.836 120 Q CB -0.308 28.379 28.738 -0.085 0.000 0.896 120 Q HN 0.549 nan 8.270 nan 0.000 0.428 121 Q N 1.304 121.139 119.800 0.057 0.000 2.061 121 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 121 Q C 1.989 178.042 176.000 0.088 0.000 0.984 121 Q CA 1.552 57.392 55.803 0.062 0.000 0.846 121 Q CB -0.179 28.578 28.738 0.032 0.000 0.902 121 Q HN 0.260 nan 8.270 nan 0.000 0.421 122 R N -0.861 119.705 120.500 0.109 0.000 2.105 122 R HA -0.173 4.167 4.340 0.000 0.000 0.239 122 R C 1.402 177.766 176.300 0.108 0.000 1.135 122 R CA 1.381 57.539 56.100 0.097 0.000 0.967 122 R CB -0.180 30.185 30.300 0.109 0.000 0.861 122 R HN 0.260 nan 8.270 nan 0.000 0.442 123 Y N -0.184 120.144 120.300 0.047 0.000 2.519 123 Y HA -0.024 4.526 4.550 -0.000 0.000 0.311 123 Y C 1.815 177.700 175.900 -0.025 0.000 1.207 123 Y CA 1.125 59.234 58.100 0.014 0.000 1.289 123 Y CB 0.323 38.803 38.460 0.035 0.000 1.059 123 Y HN 0.206 nan 8.280 nan 0.000 0.507 124 T N -3.690 110.914 114.554 0.083 0.000 3.010 124 T HA 0.032 4.382 4.350 0.000 0.000 0.257 124 T C 0.883 175.543 174.700 -0.066 0.000 1.020 124 T CA 0.070 62.170 62.100 -0.000 0.000 0.938 124 T CB 0.031 68.895 68.868 -0.006 0.000 1.049 124 T HN 0.438 nan 8.240 nan 0.000 0.522 125 Q N 0.612 120.378 119.800 -0.057 0.000 2.088 125 Q HA 0.503 4.843 4.340 0.000 0.000 0.270 125 Q C -1.023 174.929 176.000 -0.080 0.000 0.854 125 Q CA -0.583 55.174 55.803 -0.077 0.000 1.104 125 Q CB 0.770 29.475 28.738 -0.056 0.000 1.251 125 Q HN 0.183 nan 8.270 nan 0.000 0.436 126 S N 0.079 115.714 115.700 -0.108 0.000 2.500 126 S HA 0.739 5.209 4.470 0.000 0.000 0.301 126 S C 0.019 174.535 174.600 -0.140 0.000 1.092 126 S CA -0.494 57.623 58.200 -0.138 0.000 1.030 126 S CB 1.710 64.783 63.200 -0.212 0.000 1.031 126 S HN 0.496 nan 8.310 nan 0.000 0.483 127 G N 0.229 108.951 108.800 -0.129 0.000 2.527 127 G HA2 0.454 4.414 3.960 0.000 0.000 0.248 127 G HA3 0.454 4.414 3.960 0.000 0.000 0.248 127 G C 1.066 175.890 174.900 -0.128 0.000 1.231 127 G CA 0.125 45.144 45.100 -0.136 0.000 0.838 127 G HN 1.529 nan 8.290 nan 0.000 0.570 128 G N -1.439 107.289 108.800 -0.120 0.000 2.155 128 G HA2 0.039 3.999 3.960 0.000 0.000 0.257 128 G HA3 0.039 3.999 3.960 0.000 0.000 0.257 128 G C 0.336 175.301 174.900 0.109 0.000 0.983 128 G CA 1.140 46.273 45.100 0.055 0.000 0.676 128 G HN 2.153 nan 8.290 nan 0.000 0.528 129 V N -2.920 116.988 119.914 -0.009 0.000 3.007 129 V HA 0.959 5.079 4.120 0.000 0.000 0.311 129 V C -0.133 175.949 176.094 -0.020 0.000 1.120 129 V CA -0.844 61.430 62.300 -0.042 0.000 0.980 129 V CB 1.768 33.462 31.823 -0.214 0.000 1.033 129 V HN 0.936 nan 8.190 nan 0.000 0.429 130 R N 2.296 122.792 120.500 -0.007 0.000 2.720 130 R HA 0.833 5.173 4.340 0.000 0.000 0.272 130 R C -2.860 173.426 176.300 -0.022 0.000 0.991 130 R CA -1.849 54.245 56.100 -0.011 0.000 1.010 130 R CB 1.134 31.425 30.300 -0.016 0.000 1.141 130 R HN 0.499 nan 8.270 nan 0.000 0.494 131 P HA 0.038 nan 4.420 nan 0.000 0.272 131 P C -1.013 176.243 177.300 -0.073 0.000 1.230 131 P CA -0.158 62.954 63.100 0.021 0.000 0.788 131 P CB 0.296 32.029 31.700 0.055 0.000 0.949 132 F N 0.367 120.281 119.950 -0.059 0.000 2.504 132 F HA 0.272 4.799 4.527 0.000 0.000 0.369 132 F C 1.762 177.529 175.800 -0.054 0.000 1.082 132 F CA 0.370 58.304 58.000 -0.111 0.000 1.216 132 F CB -0.065 38.813 39.000 -0.204 0.000 1.108 132 F HN 0.260 nan 8.300 nan 0.000 0.554 133 G N 3.579 112.446 108.800 0.112 0.000 3.213 133 G HA2 0.448 4.408 3.960 0.000 0.000 0.263 133 G HA3 0.448 4.408 3.960 0.000 0.000 0.263 133 G C -0.852 174.105 174.900 0.095 0.000 0.829 133 G CA -0.109 45.044 45.100 0.088 0.000 1.983 133 G HN 0.449 nan 8.290 nan 0.000 0.616 134 V N -0.206 119.766 119.914 0.096 0.000 2.969 134 V HA 0.596 4.716 4.120 0.000 0.000 0.304 134 V C -0.392 175.729 176.094 0.046 0.000 1.192 134 V CA -0.854 61.489 62.300 0.072 0.000 0.962 134 V CB 2.259 34.077 31.823 -0.009 0.000 1.045 134 V HN 0.320 nan 8.190 nan 0.000 0.428 135 S N 1.603 117.342 115.700 0.065 0.000 2.526 135 S HA 0.881 5.351 4.470 0.000 0.000 0.293 135 S C -0.291 174.339 174.600 0.049 0.000 1.092 135 S CA -0.400 57.818 58.200 0.030 0.000 0.980 135 S CB 2.028 65.234 63.200 0.010 0.000 1.048 135 S HN 1.109 nan 8.310 nan 0.000 0.483 136 T N 0.650 115.213 114.554 0.015 0.000 2.916 136 T HA 0.768 5.118 4.350 0.000 0.000 0.292 136 T C -1.225 173.476 174.700 0.001 0.000 1.064 136 T CA -0.806 61.313 62.100 0.031 0.000 1.011 136 T CB 0.735 69.605 68.868 0.003 0.000 1.152 136 T HN 0.399 nan 8.240 nan 0.000 0.510 137 L N 2.110 123.336 121.223 0.004 0.000 2.343 137 L HA 0.604 4.944 4.340 0.000 0.000 0.278 137 L C -0.893 175.984 176.870 0.012 0.000 0.996 137 L CA -0.902 53.930 54.840 -0.013 0.000 0.831 137 L CB 1.542 43.568 42.059 -0.054 0.000 1.232 137 L HN 0.621 nan 8.230 nan 0.000 0.413 138 I N 3.117 123.713 120.570 0.043 0.000 2.436 138 I HA 0.768 4.938 4.170 0.000 0.000 0.289 138 I C -0.172 175.979 176.117 0.056 0.000 1.010 138 I CA -0.351 60.969 61.300 0.034 0.000 1.098 138 I CB 2.005 40.016 38.000 0.018 0.000 1.266 138 I HN 0.636 nan 8.210 nan 0.000 0.434 139 A N 4.222 127.043 122.820 0.003 0.000 2.572 139 A HA 1.018 5.338 4.320 0.000 0.000 0.295 139 A C -0.404 177.136 177.584 -0.072 0.000 1.072 139 A CA -0.208 51.811 52.037 -0.030 0.000 0.691 139 A CB 2.001 20.971 19.000 -0.050 0.000 1.291 139 A HN 0.953 nan 8.150 nan 0.000 0.404 140 G N -0.729 107.981 108.800 -0.149 0.000 2.336 140 G HA2 0.517 4.477 3.960 0.000 0.000 0.286 140 G HA3 0.517 4.477 3.960 0.000 0.000 0.286 140 G C -1.941 172.788 174.900 -0.285 0.000 1.269 140 G CA -0.613 44.413 45.100 -0.123 0.000 0.873 140 G HN 0.797 nan 8.290 nan 0.000 0.494 141 F N 1.138 121.151 119.950 0.105 0.000 2.493 141 F HA 0.451 4.978 4.527 0.000 0.000 0.329 141 F C -0.094 175.831 175.800 0.208 0.000 1.126 141 F CA -0.603 57.478 58.000 0.135 0.000 0.937 141 F CB 2.102 41.168 39.000 0.111 0.000 1.146 141 F HN 0.215 nan 8.300 nan 0.000 0.442 142 D N 4.028 124.614 120.400 0.310 0.000 2.419 142 D HA 0.056 4.696 4.640 0.000 0.000 0.236 142 D C -2.078 174.352 176.300 0.217 0.000 1.165 142 D CA -1.112 53.040 54.000 0.252 0.000 0.882 142 D CB 0.477 41.381 40.800 0.174 0.000 1.201 142 D HN 0.209 nan 8.370 nan 0.000 0.443 143 P HA -0.012 nan 4.420 nan 0.000 0.213 143 P C -0.635 176.689 177.300 0.041 0.000 1.492 143 P CA 0.862 63.969 63.100 0.012 0.000 1.034 143 P CB -0.011 31.660 31.700 -0.048 0.000 1.816 144 D N 0.254 120.705 120.400 0.084 0.000 6.485 144 D HA -0.132 4.508 4.640 0.000 0.000 0.290 144 D C -1.124 175.272 176.300 0.161 0.000 2.203 144 D CA -0.097 53.976 54.000 0.122 0.000 1.658 144 D CB -0.727 40.167 40.800 0.158 0.000 1.016 144 D HN 0.262 nan 8.370 nan 0.000 1.034 145 E N -0.418 120.012 120.200 0.383 0.000 6.621 145 E HA -0.143 4.207 4.350 0.000 0.000 0.289 145 E C -2.465 174.250 176.600 0.191 0.000 1.257 145 E CA 0.282 56.849 56.400 0.279 0.000 1.311 145 E CB -0.288 29.504 29.700 0.154 0.000 0.936 145 E HN 0.323 nan 8.360 nan 0.000 0.298 146 P HA -0.025 nan 4.420 nan 0.000 0.264 146 P C -0.814 176.294 177.300 -0.319 0.000 1.183 146 P CA 0.581 63.370 63.100 -0.519 0.000 0.763 146 P CB 0.530 32.120 31.700 -0.183 0.000 0.807 147 K N 2.849 123.005 120.400 -0.407 0.000 2.345 147 K HA 0.559 4.879 4.320 0.000 0.000 0.255 147 K C -0.623 175.893 176.600 -0.140 0.000 0.934 147 K CA -0.956 55.227 56.287 -0.175 0.000 0.801 147 K CB 2.057 34.549 32.500 -0.014 0.000 1.137 147 K HN 0.379 nan 8.250 nan 0.000 0.424 148 L N 3.218 124.337 121.223 -0.172 0.000 2.438 148 L HA 0.500 4.840 4.340 0.000 0.000 0.270 148 L C -1.903 174.864 176.870 -0.172 0.000 0.972 148 L CA -0.473 54.308 54.840 -0.098 0.000 0.831 148 L CB 1.220 43.231 42.059 -0.080 0.000 1.273 148 L HN 0.543 nan 8.230 nan 0.000 0.405 149 Y N 2.490 122.835 120.300 0.074 0.000 2.576 149 Y HA 0.679 5.229 4.550 0.000 0.000 0.346 149 Y C -0.560 175.398 175.900 0.096 0.000 1.018 149 Y CA -0.520 57.672 58.100 0.153 0.000 1.050 149 Y CB 2.124 40.667 38.460 0.139 0.000 1.280 149 Y HN 0.607 nan 8.280 nan 0.000 0.474 150 Q N 1.332 121.338 119.800 0.344 0.000 2.359 150 Q HA 0.634 4.974 4.340 0.000 0.000 0.274 150 Q C -1.561 174.561 176.000 0.203 0.000 1.074 150 Q CA -0.759 55.126 55.803 0.137 0.000 0.810 150 Q CB 2.541 31.216 28.738 -0.105 0.000 1.342 150 Q HN 0.851 nan 8.270 nan 0.000 0.427 151 T N -0.157 114.457 114.554 0.099 0.000 2.906 151 T HA 0.715 5.065 4.350 0.000 0.000 0.295 151 T C -0.737 173.989 174.700 0.043 0.000 1.075 151 T CA -0.727 61.430 62.100 0.095 0.000 1.005 151 T CB 1.935 70.810 68.868 0.012 0.000 1.136 151 T HN 0.681 nan 8.240 nan 0.000 0.498 152 E N 0.759 120.990 120.200 0.051 0.000 2.433 152 E HA 0.447 4.797 4.350 0.000 0.000 0.273 152 E C -2.561 174.060 176.600 0.035 0.000 0.950 152 E CA -2.565 53.857 56.400 0.036 0.000 0.796 152 E CB 1.341 31.068 29.700 0.046 0.000 1.330 152 E HN 0.212 nan 8.360 nan 0.000 0.455 153 P HA -0.278 nan 4.420 nan 0.000 0.217 153 P C 1.541 178.877 177.300 0.061 0.000 1.151 153 P CA 2.286 65.426 63.100 0.067 0.000 0.849 153 P CB 0.033 31.777 31.700 0.072 0.000 0.787 154 S N -1.800 113.927 115.700 0.045 0.000 2.400 154 S HA -0.041 4.429 4.470 0.000 0.000 0.232 154 S C 1.840 176.468 174.600 0.047 0.000 1.025 154 S CA 1.457 59.679 58.200 0.037 0.000 0.993 154 S CB -1.430 61.791 63.200 0.034 0.000 0.808 154 S HN 0.325 nan 8.310 nan 0.000 0.478 155 G N 0.448 109.281 108.800 0.054 0.000 2.184 155 G HA2 -0.155 3.805 3.960 0.000 0.000 0.206 155 G HA3 -0.155 3.805 3.960 0.000 0.000 0.206 155 G C 0.032 175.002 174.900 0.116 0.000 0.995 155 G CA -0.074 45.058 45.100 0.054 0.000 0.651 155 G HN 0.555 nan 8.290 nan 0.000 0.511 156 I N 1.026 121.668 120.570 0.120 0.000 2.662 156 I HA 0.584 4.754 4.170 0.000 0.000 0.291 156 I C 0.583 176.845 176.117 0.242 0.000 1.046 156 I CA -0.763 60.626 61.300 0.148 0.000 1.361 156 I CB 0.827 38.875 38.000 0.080 0.000 1.429 156 I HN 0.346 nan 8.210 nan 0.000 0.558 157 Y N 2.757 123.099 120.300 0.071 0.000 2.638 157 Y HA 0.788 5.338 4.550 0.000 0.000 0.335 157 Y C -0.874 175.141 175.900 0.192 0.000 1.155 157 Y CA -1.215 56.961 58.100 0.126 0.000 1.046 157 Y CB 1.168 39.670 38.460 0.071 0.000 1.303 157 Y HN 0.611 nan 8.280 nan 0.000 0.460 158 S N -0.131 115.744 115.700 0.292 0.000 2.627 158 S HA 0.654 5.124 4.470 0.000 0.000 0.268 158 S C -1.341 173.497 174.600 0.397 0.000 1.130 158 S CA -0.613 57.705 58.200 0.197 0.000 0.819 158 S CB 0.745 63.956 63.200 0.019 0.000 1.100 158 S HN 1.493 nan 8.310 nan 0.000 0.465 159 S N -0.375 115.318 115.700 -0.011 0.000 2.617 159 S HA 0.847 5.317 4.470 0.000 0.000 0.283 159 S C -1.473 172.967 174.600 -0.267 0.000 1.189 159 S CA -0.603 57.383 58.200 -0.358 0.000 1.036 159 S CB 0.165 62.851 63.200 -0.856 0.000 1.014 159 S HN 0.740 nan 8.310 nan 0.000 0.522 160 W N 0.011 121.140 121.300 -0.286 0.000 2.950 160 W HA 0.539 5.199 4.660 -0.000 0.000 0.340 160 W C 0.982 177.355 176.519 -0.243 0.000 1.139 160 W CA -0.854 56.362 57.345 -0.215 0.000 1.188 160 W CB 1.604 30.962 29.460 -0.170 0.000 1.426 160 W HN 0.676 nan 8.180 nan 0.000 0.531 161 S N 1.031 116.686 115.700 -0.074 0.000 2.414 161 S HA 0.377 4.847 4.470 0.000 0.000 0.227 161 S C 0.390 174.749 174.600 -0.402 0.000 1.022 161 S CA 0.937 58.999 58.200 -0.231 0.000 0.958 161 S CB 0.034 63.043 63.200 -0.319 0.000 0.797 161 S HN 0.499 nan 8.310 nan 0.000 0.493 162 A N 0.534 123.184 122.820 -0.284 0.000 2.577 162 A HA 0.748 5.068 4.320 0.000 0.000 0.297 162 A C -1.256 176.309 177.584 -0.031 0.000 1.060 162 A CA -0.568 51.328 52.037 -0.235 0.000 0.697 162 A CB 1.611 20.336 19.000 -0.458 0.000 1.281 162 A HN 0.064 nan 8.150 nan 0.000 0.402 163 Q N -0.019 119.706 119.800 -0.126 0.000 2.575 163 Q HA 0.790 5.130 4.340 0.000 0.000 0.290 163 Q C -1.111 174.725 176.000 -0.273 0.000 0.963 163 Q CA 0.173 55.787 55.803 -0.315 0.000 0.783 163 Q CB 2.051 30.325 28.738 -0.774 0.000 1.467 163 Q HN 1.421 nan 8.270 nan 0.000 0.402 164 T N 1.797 116.165 114.554 -0.310 0.000 2.923 164 T HA 0.828 5.178 4.350 0.000 0.000 0.311 164 T C -1.354 173.210 174.700 -0.226 0.000 1.183 164 T CA -0.329 61.644 62.100 -0.212 0.000 1.020 164 T CB 0.571 69.362 68.868 -0.128 0.000 1.165 164 T HN 0.693 nan 8.240 nan 0.000 0.482 165 I N 0.169 120.635 120.570 -0.172 0.000 3.095 165 I HA 0.947 5.117 4.170 0.000 0.000 0.310 165 I C 0.243 176.298 176.117 -0.103 0.000 1.196 165 I CA -0.766 60.451 61.300 -0.139 0.000 0.985 165 I CB 1.782 39.704 38.000 -0.130 0.000 1.250 165 I HN 1.149 nan 8.210 nan 0.000 0.446 166 G N 2.634 111.389 108.800 -0.074 0.000 2.483 166 G HA2 -0.045 3.915 3.960 0.000 0.000 0.521 166 G HA3 -0.045 3.915 3.960 0.000 0.000 0.521 166 G C -0.665 174.204 174.900 -0.051 0.000 1.278 166 G CA -0.446 44.617 45.100 -0.062 0.000 0.965 166 G HN 1.236 nan 8.290 nan 0.000 0.504 167 R N 0.190 120.663 120.500 -0.046 0.000 2.623 167 R HA 0.392 4.732 4.340 0.000 0.000 0.271 167 R C 0.796 177.071 176.300 -0.041 0.000 1.043 167 R CA 0.709 56.787 56.100 -0.038 0.000 1.083 167 R CB -0.265 30.015 30.300 -0.034 0.000 0.974 167 R HN 1.078 nan 8.270 nan 0.000 0.436 168 N N -0.033 118.648 118.700 -0.031 0.000 2.753 168 N HA -0.289 4.451 4.740 0.000 0.000 0.251 168 N C 0.611 176.102 175.510 -0.032 0.000 1.097 168 N CA 0.964 53.998 53.050 -0.028 0.000 0.786 168 N CB -0.834 37.633 38.487 -0.033 0.000 1.137 168 N HN 0.871 nan 8.380 nan 0.000 0.566 169 S N -0.125 115.551 115.700 -0.040 0.000 2.419 169 S HA -0.166 4.304 4.470 0.000 0.000 0.233 169 S C 1.683 176.266 174.600 -0.028 0.000 1.016 169 S CA 1.270 59.440 58.200 -0.050 0.000 0.974 169 S CB -0.009 63.148 63.200 -0.072 0.000 0.786 169 S HN 0.292 nan 8.310 nan 0.000 0.492 170 K N 1.344 121.736 120.400 -0.013 0.000 2.032 170 K HA -0.036 4.284 4.320 0.000 0.000 0.209 170 K C 2.298 178.912 176.600 0.023 0.000 1.048 170 K CA 2.077 58.368 56.287 0.007 0.000 0.927 170 K CB -1.083 31.423 32.500 0.010 0.000 0.712 170 K HN 0.489 nan 8.250 nan 0.000 0.441 171 T N -0.026 114.539 114.554 0.018 0.000 2.569 171 T HA -0.175 4.175 4.350 0.000 0.000 0.263 171 T C 1.709 176.448 174.700 0.064 0.000 1.074 171 T CA 1.746 63.867 62.100 0.035 0.000 1.176 171 T CB -0.664 68.212 68.868 0.013 0.000 0.863 171 T HN 0.153 nan 8.240 nan 0.000 0.410 172 V N 1.882 121.814 119.914 0.030 0.000 2.546 172 V HA -0.213 3.907 4.120 0.000 0.000 0.254 172 V C 2.456 178.621 176.094 0.119 0.000 1.076 172 V CA 2.308 64.636 62.300 0.047 0.000 1.087 172 V CB -0.610 31.189 31.823 -0.040 0.000 0.674 172 V HN 0.401 nan 8.190 nan 0.000 0.470 173 R N -0.603 119.939 120.500 0.070 0.000 2.062 173 R HA -0.158 4.182 4.340 0.000 0.000 0.229 173 R C 2.284 178.651 176.300 0.112 0.000 1.128 173 R CA 1.829 57.972 56.100 0.072 0.000 0.960 173 R CB -0.295 30.025 30.300 0.034 0.000 0.855 173 R HN 0.555 nan 8.270 nan 0.000 0.432 174 E N 0.249 120.513 120.200 0.106 0.000 2.049 174 E HA -0.234 4.116 4.350 0.000 0.000 0.198 174 E C 1.513 178.184 176.600 0.117 0.000 1.007 174 E CA 1.825 58.282 56.400 0.097 0.000 0.809 174 E CB -0.481 29.272 29.700 0.088 0.000 0.749 174 E HN 0.349 nan 8.360 nan 0.000 0.450 175 F N 0.788 120.753 119.950 0.025 0.000 2.043 175 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 175 F C 1.869 177.699 175.800 0.050 0.000 1.118 175 F CA 1.747 59.766 58.000 0.032 0.000 1.202 175 F CB -0.352 38.662 39.000 0.023 0.000 0.965 175 F HN 0.004 nan 8.300 nan 0.000 0.482 176 L N 0.050 121.416 121.223 0.238 0.000 2.079 176 L HA -0.220 4.120 4.340 0.000 0.000 0.210 176 L C 2.323 179.230 176.870 0.061 0.000 1.081 176 L CA 1.734 56.664 54.840 0.150 0.000 0.752 176 L CB -0.913 41.255 42.059 0.182 0.000 0.896 176 L HN 0.267 nan 8.230 nan 0.000 0.433 177 E N 0.745 120.977 120.200 0.052 0.000 2.268 177 E HA -0.166 4.184 4.350 0.000 0.000 0.195 177 E C 0.974 177.578 176.600 0.007 0.000 0.995 177 E CA 0.770 57.198 56.400 0.047 0.000 0.836 177 E CB 0.043 29.774 29.700 0.051 0.000 0.763 177 E HN 0.490 nan 8.360 nan 0.000 0.491 178 K N -0.040 120.322 120.400 -0.063 0.000 3.167 178 K HA 0.249 4.569 4.320 0.000 0.000 0.208 178 K C 0.018 176.492 176.600 -0.210 0.000 1.159 178 K CA -0.155 56.072 56.287 -0.100 0.000 1.018 178 K CB 0.494 32.942 32.500 -0.087 0.000 0.927 178 K HN -0.131 nan 8.250 nan 0.000 0.476 179 N N -0.083 118.510 118.700 -0.179 0.000 1.856 179 N HA 0.016 4.756 4.740 0.000 0.000 0.223 179 N C -1.487 173.994 175.510 -0.049 0.000 1.438 179 N CA -0.105 52.803 53.050 -0.237 0.000 0.693 179 N CB 0.442 38.542 38.487 -0.645 0.000 1.051 179 N HN 0.311 nan 8.380 nan 0.000 0.563 183 P HA 0.092 nan 4.420 nan 0.000 0.235 183 P C 0.601 177.906 177.300 0.008 0.000 1.080 183 P CA 0.625 63.701 63.100 -0.040 0.000 1.096 183 P CB -0.330 31.380 31.700 0.016 0.000 1.085 184 A N 2.661 125.481 122.820 0.001 0.000 2.248 184 A HA -0.001 4.319 4.320 0.000 0.000 0.210 184 A C 0.896 178.500 177.584 0.035 0.000 1.174 184 A CA 1.174 53.222 52.037 0.019 0.000 0.750 184 A CB -0.285 18.719 19.000 0.007 0.000 0.780 184 A HN 0.393 nan 8.150 nan 0.000 0.478 185 T N -1.617 112.964 114.554 0.044 0.000 2.893 185 T HA 0.345 4.695 4.350 0.000 0.000 0.293 185 T C 1.201 175.948 174.700 0.077 0.000 1.027 185 T CA -0.444 61.690 62.100 0.056 0.000 0.988 185 T CB 1.948 70.847 68.868 0.052 0.000 1.043 185 T HN -0.107 nan 8.240 nan 0.000 0.461 186 V N 2.139 122.101 119.914 0.081 0.000 2.324 186 V HA -0.184 3.936 4.120 0.000 0.000 0.250 186 V C 2.521 178.687 176.094 0.120 0.000 1.060 186 V CA 2.222 64.577 62.300 0.092 0.000 1.042 186 V CB -0.469 31.405 31.823 0.084 0.000 0.650 186 V HN 0.972 nan 8.190 nan 0.000 0.450 187 E N 0.761 121.050 120.200 0.148 0.000 2.051 187 E HA -0.289 4.061 4.350 0.000 0.000 0.192 187 E C 2.222 178.971 176.600 0.249 0.000 0.991 187 E CA 1.682 58.231 56.400 0.248 0.000 0.799 187 E CB -0.156 29.640 29.700 0.159 0.000 0.748 187 E HN 0.877 nan 8.360 nan 0.000 0.449 188 E N -0.153 120.133 120.200 0.143 0.000 2.347 188 E HA -0.145 4.205 4.350 0.000 0.000 0.196 188 E C 2.125 178.794 176.600 0.116 0.000 1.008 188 E CA 0.911 57.383 56.400 0.120 0.000 0.852 188 E CB -0.275 29.465 29.700 0.067 0.000 0.783 188 E HN 0.262 nan 8.360 nan 0.000 0.505 189 C N 0.149 119.514 119.300 0.108 0.000 2.505 189 C HA 0.094 4.554 4.460 0.000 0.000 0.279 189 C C 2.488 177.524 174.990 0.076 0.000 1.316 189 C CA 0.303 59.381 59.018 0.099 0.000 1.720 189 C CB -0.592 27.206 27.740 0.096 0.000 2.050 189 C HN 0.391 nan 8.230 nan 0.000 0.493 190 V N 1.390 121.326 119.914 0.037 0.000 2.759 190 V HA -0.150 3.970 4.120 0.000 0.000 0.256 190 V C 2.504 178.532 176.094 -0.111 0.000 1.080 190 V CA 2.031 64.258 62.300 -0.123 0.000 1.101 190 V CB -0.859 30.754 31.823 -0.349 0.000 0.698 190 V HN 0.601 nan 8.190 nan 0.000 0.477 191 K N 0.176 120.653 120.400 0.127 0.000 2.007 191 K HA -0.155 4.165 4.320 0.000 0.000 0.206 191 K C 2.174 178.866 176.600 0.153 0.000 1.047 191 K CA 1.356 57.785 56.287 0.237 0.000 0.937 191 K CB -0.239 32.424 32.500 0.273 0.000 0.718 191 K HN 0.319 nan 8.250 nan 0.000 0.438 192 L N 1.601 122.920 121.223 0.160 0.000 2.129 192 L HA -0.174 4.166 4.340 0.000 0.000 0.212 192 L C 1.930 178.914 176.870 0.190 0.000 1.087 192 L CA 1.937 56.909 54.840 0.220 0.000 0.757 192 L CB -0.748 41.441 42.059 0.216 0.000 0.896 192 L HN 0.249 nan 8.230 nan 0.000 0.434 193 T N -1.418 113.190 114.554 0.090 0.000 2.701 193 T HA -0.131 4.219 4.350 0.000 0.000 0.263 193 T C 1.926 176.597 174.700 -0.048 0.000 1.040 193 T CA 1.649 63.760 62.100 0.019 0.000 1.147 193 T CB -0.331 68.521 68.868 -0.026 0.000 0.865 193 T HN 0.194 nan 8.240 nan 0.000 0.426 194 V N 1.510 121.389 119.914 -0.058 0.000 2.407 194 V HA -0.173 3.947 4.120 0.000 0.000 0.248 194 V C 2.593 178.631 176.094 -0.094 0.000 1.055 194 V CA 1.574 63.830 62.300 -0.072 0.000 1.049 194 V CB -0.648 31.153 31.823 -0.038 0.000 0.662 194 V HN 0.356 nan 8.190 nan 0.000 0.455 195 R N 0.788 121.249 120.500 -0.065 0.000 2.073 195 R HA -0.158 4.182 4.340 0.000 0.000 0.234 195 R C 2.688 178.612 176.300 -0.627 0.000 1.134 195 R CA 1.851 57.853 56.100 -0.163 0.000 0.952 195 R CB -0.533 29.834 30.300 0.113 0.000 0.850 195 R HN 0.722 nan 8.270 nan 0.000 0.433 196 S N 0.804 116.101 115.700 -0.673 0.000 2.382 196 S HA -0.106 4.364 4.470 0.000 0.000 0.228 196 S C 2.063 176.385 174.600 -0.464 0.000 1.027 196 S CA 0.915 58.586 58.200 -0.882 0.000 0.991 196 S CB -0.440 62.629 63.200 -0.218 0.000 0.823 196 S HN 0.221 nan 8.310 nan 0.000 0.469 197 L N 0.665 121.723 121.223 -0.275 0.000 2.093 197 L HA 0.067 4.407 4.340 0.000 0.000 0.208 197 L C 2.535 179.297 176.870 -0.180 0.000 1.085 197 L CA 0.929 55.658 54.840 -0.186 0.000 0.755 197 L CB -0.572 41.407 42.059 -0.133 0.000 0.904 197 L HN 0.303 nan 8.230 nan 0.000 0.435 198 L N -0.409 120.698 121.223 -0.193 0.000 2.261 198 L HA -0.192 4.148 4.340 0.000 0.000 0.216 198 L C 2.491 179.272 176.870 -0.149 0.000 1.114 198 L CA 0.707 55.461 54.840 -0.144 0.000 0.777 198 L CB -0.472 41.517 42.059 -0.117 0.000 0.910 198 L HN 0.291 nan 8.230 nan 0.000 0.440 199 E N -0.440 119.625 120.200 -0.225 0.000 2.265 199 E HA -0.124 4.226 4.350 0.000 0.000 0.196 199 E C 1.928 178.468 176.600 -0.099 0.000 0.996 199 E CA 1.052 57.352 56.400 -0.166 0.000 0.832 199 E CB 0.191 29.757 29.700 -0.224 0.000 0.756 199 E HN 0.395 nan 8.360 nan 0.000 0.491 200 V N -0.671 119.180 119.914 -0.104 0.000 3.431 200 V HA -0.024 4.096 4.120 0.000 0.000 0.255 200 V C 2.046 178.101 176.094 -0.065 0.000 1.403 200 V CA 0.245 62.501 62.300 -0.072 0.000 1.101 200 V CB 0.688 32.468 31.823 -0.072 0.000 0.891 200 V HN -0.041 nan 8.190 nan 0.000 0.446 201 V N -0.211 119.658 119.914 -0.075 0.000 2.594 201 V HA -0.113 4.007 4.120 0.000 0.000 0.253 201 V C 0.867 176.933 176.094 -0.048 0.000 1.069 201 V CA 0.899 63.162 62.300 -0.062 0.000 1.082 201 V CB -0.783 30.999 31.823 -0.067 0.000 0.680 201 V HN 0.756 nan 8.190 nan 0.000 0.469 202 Q N 0.183 119.955 119.800 -0.046 0.000 2.438 202 Q HA -0.164 4.176 4.340 0.000 0.000 0.356 202 Q C 0.423 176.406 176.000 -0.029 0.000 1.438 202 Q CA 1.165 56.948 55.803 -0.033 0.000 0.973 202 Q CB -2.410 26.311 28.738 -0.028 0.000 1.151 202 Q HN 0.740 nan 8.270 nan 0.000 0.328 207 A N 1.759 124.572 122.820 -0.012 0.000 1.883 207 A HA -0.053 4.267 4.320 0.000 0.000 0.217 207 A C 2.186 179.764 177.584 -0.009 0.000 1.186 207 A CA 2.379 54.413 52.037 -0.005 0.000 0.624 207 A CB -0.132 18.870 19.000 0.002 0.000 0.822 207 A HN 0.911 nan 8.150 nan 0.000 0.444 208 K N -0.655 119.738 120.400 -0.011 0.000 2.444 208 K HA 0.141 4.461 4.320 0.000 0.000 0.193 208 K C 0.643 177.230 176.600 -0.022 0.000 1.024 208 K CA 0.899 57.177 56.287 -0.014 0.000 1.077 208 K CB -0.074 32.420 32.500 -0.010 0.000 0.833 208 K HN 0.321 nan 8.250 nan 0.000 0.517 209 N N 0.584 119.268 118.700 -0.027 0.000 2.336 209 N HA 0.084 4.824 4.740 0.000 0.000 0.189 209 N C -0.653 174.829 175.510 -0.047 0.000 1.113 209 N CA 0.231 53.259 53.050 -0.036 0.000 0.858 209 N CB 0.518 38.983 38.487 -0.036 0.000 0.970 209 N HN 0.187 nan 8.380 nan 0.000 0.471 210 I N 1.590 122.134 120.570 -0.044 0.000 2.466 210 I HA 0.229 4.399 4.170 0.000 0.000 0.289 210 I C -0.027 176.058 176.117 -0.054 0.000 1.026 210 I CA -0.916 60.351 61.300 -0.056 0.000 1.078 210 I CB 1.766 39.732 38.000 -0.056 0.000 1.249 210 I HN 0.043 nan 8.210 nan 0.000 0.429 211 E N 6.836 126.997 120.200 -0.065 0.000 2.238 211 E HA 0.765 5.115 4.350 0.000 0.000 0.267 211 E C -1.386 175.169 176.600 -0.074 0.000 0.887 211 E CA -0.821 55.543 56.400 -0.060 0.000 0.769 211 E CB 3.021 32.690 29.700 -0.053 0.000 1.187 211 E HN 0.219 nan 8.360 nan 0.000 0.416 212 I N 1.414 121.939 120.570 -0.074 0.000 2.828 212 I HA 0.438 4.608 4.170 0.000 0.000 0.302 212 I C -0.602 175.479 176.117 -0.059 0.000 1.101 212 I CA -0.724 60.524 61.300 -0.086 0.000 1.031 212 I CB 2.176 40.094 38.000 -0.137 0.000 1.231 212 I HN 0.673 nan 8.210 nan 0.000 0.427 213 T N 3.768 118.293 114.554 -0.048 0.000 2.991 213 T HA 0.506 4.856 4.350 0.000 0.000 0.303 213 T C -0.653 174.043 174.700 -0.008 0.000 1.015 213 T CA -0.384 61.703 62.100 -0.021 0.000 1.007 213 T CB 2.242 71.102 68.868 -0.012 0.000 1.034 213 T HN 0.200 nan 8.240 nan 0.000 0.446 214 V N 3.307 123.227 119.914 0.011 0.000 2.435 214 V HA 0.658 4.778 4.120 0.000 0.000 0.290 214 V C -0.234 175.905 176.094 0.074 0.000 1.030 214 V CA -0.750 61.573 62.300 0.038 0.000 0.881 214 V CB 1.842 33.687 31.823 0.037 0.000 0.983 214 V HN 0.662 nan 8.190 nan 0.000 0.445 215 V N 6.306 126.292 119.914 0.120 0.000 2.409 215 V HA 0.579 4.699 4.120 0.000 0.000 0.291 215 V C -0.235 176.059 176.094 0.332 0.000 1.020 215 V CA -0.422 61.994 62.300 0.193 0.000 0.848 215 V CB 1.506 33.438 31.823 0.181 0.000 0.990 215 V HN 0.944 nan 8.190 nan 0.000 0.430 216 K N 6.203 126.733 120.400 0.217 0.000 2.238 216 K HA 0.617 4.937 4.320 0.000 0.000 0.239 216 K C -2.668 173.774 176.600 -0.264 0.000 0.987 216 K CA -1.987 54.318 56.287 0.030 0.000 0.857 216 K CB 1.944 34.425 32.500 -0.033 0.000 1.154 216 K HN 0.399 nan 8.250 nan 0.000 0.439 217 P HA -0.076 nan 4.420 nan 0.000 0.269 217 P C -1.200 175.938 177.300 -0.270 0.000 1.211 217 P CA 0.471 63.020 63.100 -0.918 0.000 0.781 217 P CB 0.252 31.427 31.700 -0.874 0.000 0.877 218 D N 0.238 120.571 120.400 -0.113 0.000 2.746 218 D HA -0.142 4.498 4.640 0.000 0.000 0.241 218 D C -0.569 175.740 176.300 0.016 0.000 1.140 218 D CA 1.217 55.198 54.000 -0.032 0.000 0.707 218 D CB -2.282 38.482 40.800 -0.059 0.000 1.034 218 D HN 0.403 nan 8.370 nan 0.000 0.423 219 S N -0.766 114.990 115.700 0.093 0.000 3.559 219 S HA -0.250 4.220 4.470 0.000 0.000 0.369 219 S C 0.021 174.666 174.600 0.075 0.000 0.987 219 S CA 0.925 59.195 58.200 0.116 0.000 1.187 219 S CB -0.493 62.757 63.200 0.084 0.000 0.914 219 S HN 0.580 nan 8.310 nan 0.000 0.480 220 D N 0.974 121.416 120.400 0.070 0.000 2.479 220 D HA 0.574 5.214 4.640 0.000 0.000 0.247 220 D C -0.418 175.925 176.300 0.072 0.000 1.119 220 D CA -0.286 53.743 54.000 0.048 0.000 0.922 220 D CB 0.165 40.972 40.800 0.012 0.000 1.014 220 D HN 0.412 nan 8.370 nan 0.000 0.510 221 I N 2.656 123.267 120.570 0.068 0.000 2.406 221 I HA 0.433 4.603 4.170 0.000 0.000 0.290 221 I C -0.674 175.471 176.117 0.045 0.000 0.999 221 I CA -0.996 60.344 61.300 0.066 0.000 1.124 221 I CB 2.245 40.285 38.000 0.068 0.000 1.289 221 I HN 0.025 nan 8.210 nan 0.000 0.441 222 V N 5.749 125.687 119.914 0.039 0.000 2.932 222 V HA 0.849 4.969 4.120 0.000 0.000 0.307 222 V C -1.030 175.075 176.094 0.018 0.000 1.147 222 V CA -0.318 61.999 62.300 0.028 0.000 0.951 222 V CB 2.041 33.881 31.823 0.028 0.000 1.031 222 V HN 0.773 nan 8.190 nan 0.000 0.426 223 A N 6.363 129.190 122.820 0.012 0.000 2.292 223 A HA 0.821 5.141 4.320 0.000 0.000 0.319 223 A C -0.784 176.800 177.584 0.001 0.000 1.206 223 A CA -0.524 51.514 52.037 0.001 0.000 0.835 223 A CB 0.763 19.763 19.000 -0.001 0.000 1.164 223 A HN 0.845 nan 8.150 nan 0.000 0.505 224 L N 1.764 122.982 121.223 -0.009 0.000 2.472 224 L HA 0.364 4.704 4.340 0.000 0.000 0.260 224 L C 1.289 178.161 176.870 0.002 0.000 1.209 224 L CA 0.657 55.496 54.840 -0.001 0.000 0.817 224 L CB 0.552 42.599 42.059 -0.021 0.000 1.106 224 L HN 0.819 nan 8.230 nan 0.000 0.479 225 S N -0.956 114.753 115.700 0.016 0.000 2.690 225 S HA 0.423 4.893 4.470 0.000 0.000 0.291 225 S C 1.083 175.695 174.600 0.020 0.000 1.138 225 S CA -0.276 57.933 58.200 0.015 0.000 1.013 225 S CB 1.336 64.547 63.200 0.019 0.000 1.053 225 S HN 0.510 nan 8.310 nan 0.000 0.539 226 S N 1.670 117.379 115.700 0.014 0.000 2.401 226 S HA -0.269 4.201 4.470 0.000 0.000 0.236 226 S C 1.720 176.339 174.600 0.032 0.000 1.058 226 S CA 2.372 60.581 58.200 0.016 0.000 1.151 226 S CB -0.985 62.221 63.200 0.011 0.000 1.049 226 S HN 0.881 nan 8.310 nan 0.000 0.432 227 E N 1.321 121.541 120.200 0.033 0.000 2.035 227 E HA -0.202 4.148 4.350 0.000 0.000 0.204 227 E C 2.111 178.753 176.600 0.071 0.000 1.025 227 E CA 1.684 58.109 56.400 0.041 0.000 0.835 227 E CB -0.493 29.226 29.700 0.031 0.000 0.764 227 E HN 0.621 nan 8.360 nan 0.000 0.457 228 E N 0.210 120.461 120.200 0.084 0.000 2.114 228 E HA -0.236 4.114 4.350 0.000 0.000 0.199 228 E C 2.224 178.982 176.600 0.264 0.000 1.008 228 E CA 1.451 57.943 56.400 0.152 0.000 0.810 228 E CB -0.374 29.406 29.700 0.134 0.000 0.739 228 E HN 0.335 nan 8.360 nan 0.000 0.456 229 I N 0.959 121.619 120.570 0.151 0.000 2.233 229 I HA -0.205 3.965 4.170 0.000 0.000 0.243 229 I C 2.340 178.550 176.117 0.155 0.000 1.093 229 I CA 0.840 62.214 61.300 0.124 0.000 1.380 229 I CB -0.342 37.667 38.000 0.014 0.000 1.067 229 I HN 0.058 nan 8.210 nan 0.000 0.413 230 N N 1.001 119.758 118.700 0.095 0.000 2.205 230 N HA -0.221 4.519 4.740 0.000 0.000 0.186 230 N C 1.874 177.430 175.510 0.076 0.000 1.015 230 N CA 1.456 54.546 53.050 0.067 0.000 0.862 230 N CB -0.013 38.498 38.487 0.040 0.000 0.986 230 N HN 0.365 nan 8.380 nan 0.000 0.429 231 Q N -1.409 118.445 119.800 0.091 0.000 2.079 231 Q HA -0.149 4.191 4.340 0.000 0.000 0.200 231 Q C 1.550 177.554 176.000 0.007 0.000 0.974 231 Q CA 1.388 57.205 55.803 0.024 0.000 0.840 231 Q CB -0.228 28.499 28.738 -0.019 0.000 0.898 231 Q HN 0.529 nan 8.270 nan 0.000 0.430 232 Y N 0.250 120.551 120.300 0.002 0.000 2.128 232 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 232 Y C 2.402 178.303 175.900 0.001 0.000 1.154 232 Y CA 1.167 59.270 58.100 0.005 0.000 1.149 232 Y CB -0.557 37.906 38.460 0.005 0.000 0.976 232 Y HN -0.089 nan 8.280 nan 0.000 0.505 233 V N -0.701 119.309 119.914 0.161 0.000 2.282 233 V HA -0.373 3.747 4.120 0.000 0.000 0.249 233 V C 2.159 178.280 176.094 0.046 0.000 1.057 233 V CA 2.378 64.725 62.300 0.078 0.000 1.032 233 V CB -1.337 30.515 31.823 0.049 0.000 0.645 233 V HN 0.451 nan 8.190 nan 0.000 0.447 234 T N -0.525 114.049 114.554 0.033 0.000 2.588 234 T HA -0.321 4.029 4.350 0.000 0.000 0.261 234 T C 1.925 176.627 174.700 0.003 0.000 1.069 234 T CA 1.940 64.046 62.100 0.011 0.000 1.172 234 T CB -0.423 68.445 68.868 -0.001 0.000 0.863 234 T HN 0.547 nan 8.240 nan 0.000 0.408 235 Q N 0.207 119.997 119.800 -0.017 0.000 2.325 235 Q HA -0.150 4.190 4.340 0.000 0.000 0.211 235 Q C 2.091 178.093 176.000 0.003 0.000 0.988 235 Q CA 1.214 57.001 55.803 -0.026 0.000 0.887 235 Q CB -0.301 28.392 28.738 -0.074 0.000 0.915 235 Q HN 0.584 nan 8.270 nan 0.000 0.440 236 I N -0.271 120.314 120.570 0.025 0.000 2.400 236 I HA -0.148 4.022 4.170 0.000 0.000 0.248 236 I C 1.775 177.911 176.117 0.032 0.000 1.109 236 I CA 0.802 62.127 61.300 0.042 0.000 1.425 236 I CB -0.334 37.702 38.000 0.061 0.000 1.094 236 I HN 0.218 nan 8.210 nan 0.000 0.425 237 E N 0.776 120.989 120.200 0.023 0.000 2.338 237 E HA -0.213 4.137 4.350 0.000 0.000 0.197 237 E C 2.065 178.674 176.600 0.015 0.000 1.007 237 E CA 0.772 57.182 56.400 0.017 0.000 0.849 237 E CB 0.033 29.740 29.700 0.012 0.000 0.774 237 E HN 0.561 nan 8.360 nan 0.000 0.506 238 Q N 0.304 120.111 119.800 0.012 0.000 2.096 238 Q HA -0.123 4.217 4.340 0.000 0.000 0.197 238 Q C 1.929 177.937 176.000 0.012 0.000 0.964 238 Q CA 0.657 56.465 55.803 0.008 0.000 0.838 238 Q CB 0.162 28.901 28.738 0.002 0.000 0.906 238 Q HN 0.201 nan 8.270 nan 0.000 0.444 239 E N 1.440 121.651 120.200 0.018 0.000 2.114 239 E HA -0.222 4.128 4.350 0.000 0.000 0.199 239 E C 1.736 178.351 176.600 0.025 0.000 1.008 239 E CA 1.298 57.712 56.400 0.023 0.000 0.810 239 E CB -0.126 29.596 29.700 0.036 0.000 0.739 239 E HN 0.366 nan 8.360 nan 0.000 0.456 240 K N 0.782 121.198 120.400 0.027 0.000 1.984 240 K HA -0.133 4.187 4.320 0.000 0.000 0.209 240 K C 2.431 179.043 176.600 0.019 0.000 1.046 240 K CA 1.291 57.594 56.287 0.027 0.000 0.934 240 K CB -0.220 32.296 32.500 0.027 0.000 0.717 240 K HN 0.112 nan 8.250 nan 0.000 0.438 241 Q N 1.171 120.980 119.800 0.015 0.000 2.096 241 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 241 Q C 0.366 176.372 176.000 0.010 0.000 0.982 241 Q CA 1.215 57.024 55.803 0.011 0.000 0.850 241 Q CB -0.092 28.650 28.738 0.008 0.000 0.901 241 Q HN 0.338 nan 8.270 nan 0.000 0.422 242 E N 1.355 121.561 120.200 0.010 0.000 3.057 242 E HA -0.009 4.341 4.350 0.000 0.000 0.314 242 E C -0.230 176.375 176.600 0.009 0.000 1.433 242 E CA 0.006 56.410 56.400 0.008 0.000 1.546 242 E CB -0.157 29.547 29.700 0.007 0.000 1.224 242 E HN 0.171 nan 8.360 nan 0.000 0.483 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 243 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 243 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481