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 2i9a_1_D DATA FIRST_RESID 10 DATA SEQUENCE NcDcLNGGTc VSNKYFSNIH WcNcPKKFGG QHcEIDKSKT cYEGNGHFYR DATA SEQUENCE GKASTDTMGR PcLPWNSATV LQQTYHAHRS DALQLGLGKH NYcRNPDNRR DATA SEQUENCE RPWcYVQVGL KPLVQEcMVH DcAD 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.297 175.510 -0.354 0.000 1.280 10 N CA 0.000 52.924 53.050 -0.211 0.000 0.885 10 N CB 0.000 38.360 38.487 -0.212 0.000 1.341 11 c N 1.544 119.991 118.600 -0.256 0.000 2.865 11 c HA 0.288 4.921 4.570 0.105 0.000 0.280 11 c C -0.083 174.054 174.090 0.078 0.000 1.255 11 c CA 0.034 56.252 56.329 -0.185 0.000 1.705 11 c CB -0.593 41.864 42.510 -0.088 0.000 2.080 11 c HN 0.447 nan 8.230 nan 0.000 0.591 12 D N 0.288 120.708 120.400 0.033 0.000 2.689 12 D HA -0.156 4.547 4.640 0.105 0.000 0.237 12 D C -0.205 176.194 176.300 0.166 0.000 1.148 12 D CA 0.614 54.654 54.000 0.067 0.000 0.656 12 D CB -1.596 39.203 40.800 -0.002 0.000 1.050 12 D HN 0.472 nan 8.370 nan 0.000 0.426 13 c N 0.656 119.314 118.600 0.097 0.000 2.527 13 c HA 0.496 5.129 4.570 0.105 0.000 0.396 13 c C 1.400 175.505 174.090 0.024 0.000 1.289 13 c CA -0.792 55.590 56.329 0.090 0.000 2.047 13 c CB -0.039 42.491 42.510 0.033 0.000 2.568 13 c HN 0.297 nan 8.230 nan 0.000 0.573 14 L N 3.178 124.412 121.223 0.018 0.000 2.376 14 L HA 0.476 4.879 4.340 0.105 0.000 0.267 14 L C 0.696 177.473 176.870 -0.155 0.000 1.035 14 L CA -0.509 54.291 54.840 -0.066 0.000 0.800 14 L CB 0.321 42.345 42.059 -0.058 0.000 1.290 14 L HN 0.690 nan 8.230 nan 0.000 0.462 15 N N 1.140 119.684 118.700 -0.261 0.000 2.735 15 N HA -0.191 4.612 4.740 0.105 0.000 0.248 15 N C 0.752 176.048 175.510 -0.358 0.000 1.083 15 N CA 1.043 53.800 53.050 -0.488 0.000 0.703 15 N CB -1.130 36.763 38.487 -0.989 0.000 1.005 15 N HN 1.069 nan 8.380 nan 0.000 0.550 16 G N -1.942 106.739 108.800 -0.198 0.000 2.148 16 G HA2 -0.230 3.793 3.960 0.105 0.000 0.254 16 G HA3 -0.230 3.793 3.960 0.105 0.000 0.254 16 G C 0.614 175.471 174.900 -0.071 0.000 0.981 16 G CA 0.840 45.868 45.100 -0.119 0.000 0.670 16 G HN 0.924 nan 8.290 nan 0.000 0.528 17 G N -0.676 108.086 108.800 -0.064 0.000 2.544 17 G HA2 0.494 4.516 3.960 0.105 0.000 0.242 17 G HA3 0.494 4.516 3.960 0.105 0.000 0.242 17 G C 0.087 174.978 174.900 -0.015 0.000 1.247 17 G CA 0.783 45.876 45.100 -0.013 0.000 0.840 17 G HN 0.543 nan 8.290 nan 0.000 0.578 18 T N 0.568 115.120 114.554 -0.003 0.000 2.767 18 T HA 0.240 4.652 4.350 0.105 0.000 0.284 18 T C 0.074 174.740 174.700 -0.056 0.000 0.973 18 T CA -0.299 61.784 62.100 -0.027 0.000 0.996 18 T CB 1.019 69.877 68.868 -0.017 0.000 0.927 18 T HN 0.682 nan 8.240 nan 0.000 0.456 19 c N 5.870 124.418 118.600 -0.086 0.000 2.555 19 c HA 0.522 5.155 4.570 0.105 0.000 0.385 19 c C 0.078 174.034 174.090 -0.224 0.000 1.296 19 c CA -0.392 55.855 56.329 -0.137 0.000 1.757 19 c CB -1.768 40.668 42.510 -0.124 0.000 2.445 19 c HN 0.668 nan 8.230 nan 0.000 0.571 20 V N 7.846 127.519 119.914 -0.401 0.000 2.357 20 V HA 0.637 4.820 4.120 0.105 0.000 0.284 20 V C 0.197 175.877 176.094 -0.689 0.000 1.018 20 V CA 0.062 61.989 62.300 -0.621 0.000 0.841 20 V CB 1.368 32.553 31.823 -1.062 0.000 0.991 20 V HN 1.031 nan 8.190 nan 0.000 0.437 21 S N 3.510 118.970 115.700 -0.400 0.000 2.564 21 S HA 0.475 5.007 4.470 0.105 0.000 0.274 21 S C -0.806 173.718 174.600 -0.125 0.000 1.124 21 S CA -0.886 57.175 58.200 -0.233 0.000 0.869 21 S CB 1.950 65.095 63.200 -0.092 0.000 1.105 21 S HN 0.577 nan 8.310 nan 0.000 0.472 22 N N 1.321 120.018 118.700 -0.004 0.000 2.475 22 N HA 0.106 4.909 4.740 0.105 0.000 0.267 22 N C 0.546 176.101 175.510 0.075 0.000 1.169 22 N CA 0.067 53.183 53.050 0.110 0.000 0.947 22 N CB 0.704 39.341 38.487 0.250 0.000 1.061 22 N HN 0.699 nan 8.380 nan 0.000 0.466 23 K N 3.027 123.425 120.400 -0.004 0.000 2.585 23 K HA -0.122 4.261 4.320 0.105 0.000 0.194 23 K C 0.204 176.489 176.600 -0.526 0.000 1.037 23 K CA 1.174 57.286 56.287 -0.290 0.000 0.964 23 K CB 0.161 32.390 32.500 -0.451 0.000 0.787 23 K HN 0.612 nan 8.250 nan 0.000 0.488 24 Y N -2.153 118.182 120.300 0.057 0.000 2.494 24 Y HA 0.221 4.827 4.550 0.093 0.000 0.271 24 Y C 0.048 175.793 175.900 -0.258 0.000 1.113 24 Y CA -0.590 57.462 58.100 -0.080 0.000 1.240 24 Y CB 0.841 39.270 38.460 -0.052 0.000 1.268 24 Y HN -0.165 nan 8.280 nan 0.000 0.510 25 F N 0.739 120.783 119.950 0.156 0.000 2.451 25 F HA 0.253 4.797 4.527 0.028 0.000 0.367 25 F C 1.171 177.025 175.800 0.089 0.000 1.100 25 F CA -0.807 57.260 58.000 0.110 0.000 1.171 25 F CB 1.111 40.176 39.000 0.110 0.000 1.405 25 F HN -0.095 nan 8.300 nan 0.000 0.482 26 S N -0.553 115.250 115.700 0.172 0.000 2.507 26 S HA -0.196 4.337 4.470 0.105 0.000 0.235 26 S C 1.581 176.340 174.600 0.265 0.000 0.988 26 S CA 1.177 59.469 58.200 0.152 0.000 0.944 26 S CB -0.856 62.381 63.200 0.062 0.000 0.762 26 S HN 0.660 nan 8.310 nan 0.000 0.526 27 N N 1.079 119.923 118.700 0.241 0.000 2.515 27 N HA 0.324 5.127 4.740 0.105 0.000 0.185 27 N C 0.620 176.177 175.510 0.078 0.000 1.109 27 N CA 0.701 53.870 53.050 0.198 0.000 0.903 27 N CB -0.547 38.028 38.487 0.146 0.000 0.969 27 N HN 0.669 nan 8.380 nan 0.000 0.450 28 I N 2.466 123.130 120.570 0.157 0.000 2.310 28 I HA 0.278 4.511 4.170 0.105 0.000 0.287 28 I C -0.331 175.867 176.117 0.136 0.000 1.073 28 I CA -0.587 60.783 61.300 0.117 0.000 1.216 28 I CB 0.042 38.136 38.000 0.157 0.000 1.415 28 I HN 0.518 nan 8.210 nan 0.000 0.480 29 H N 4.151 123.310 119.070 0.149 0.000 3.042 29 H HA 0.518 5.135 4.556 0.101 0.000 0.346 29 H C -2.015 173.424 175.328 0.185 0.000 1.294 29 H CA -0.961 55.063 56.048 -0.041 0.000 1.141 29 H CB 1.329 31.044 29.762 -0.079 0.000 1.872 29 H HN 0.578 nan 8.280 nan 0.000 0.541 30 W N -0.047 121.345 121.300 0.153 0.000 2.959 30 W HA 0.638 5.354 4.660 0.093 0.000 0.358 30 W C -1.937 174.616 176.519 0.056 0.000 1.228 30 W CA -1.028 56.358 57.345 0.068 0.000 1.183 30 W CB 0.549 30.006 29.460 -0.004 0.000 1.467 30 W HN 0.661 nan 8.180 nan 0.000 0.578 31 c N 2.710 121.465 118.600 0.258 0.000 2.319 31 c HA 0.455 5.087 4.570 0.105 0.000 0.335 31 c C -0.236 174.005 174.090 0.251 0.000 1.274 31 c CA -0.456 55.959 56.329 0.143 0.000 1.806 31 c CB 0.005 42.566 42.510 0.084 0.000 2.329 31 c HN 0.461 nan 8.230 nan 0.000 0.524 32 N N 1.782 120.585 118.700 0.170 0.000 2.439 32 N HA 0.333 5.136 4.740 0.105 0.000 0.249 32 N C -0.569 175.008 175.510 0.110 0.000 1.003 32 N CA -0.081 53.077 53.050 0.180 0.000 0.942 32 N CB 0.799 39.386 38.487 0.168 0.000 1.115 32 N HN 0.640 nan 8.380 nan 0.000 0.505 33 c N 3.032 121.701 118.600 0.115 0.000 2.398 33 c HA 0.511 5.144 4.570 0.105 0.000 0.364 33 c C -1.450 172.708 174.090 0.114 0.000 1.219 33 c CA -1.083 55.311 56.329 0.109 0.000 2.312 33 c CB 0.712 43.304 42.510 0.138 0.000 2.428 33 c HN 0.603 nan 8.230 nan 0.000 0.564 34 P HA 0.251 nan 4.420 nan 0.000 0.271 34 P C 0.701 178.102 177.300 0.168 0.000 1.233 34 P CA 0.061 63.251 63.100 0.149 0.000 0.789 34 P CB 0.407 32.215 31.700 0.180 0.000 0.951 35 K N 2.475 122.939 120.400 0.107 0.000 2.034 35 K HA -0.208 4.174 4.320 0.105 0.000 0.214 35 K C 1.639 178.241 176.600 0.003 0.000 1.051 35 K CA 2.551 58.868 56.287 0.050 0.000 0.931 35 K CB -1.564 30.950 32.500 0.024 0.000 0.715 35 K HN 0.797 nan 8.250 nan 0.000 0.446 36 K N -0.786 119.583 120.400 -0.052 0.000 2.476 36 K HA 0.200 4.583 4.320 0.105 0.000 0.196 36 K C -0.790 175.450 176.600 -0.600 0.000 1.025 36 K CA -0.268 55.844 56.287 -0.292 0.000 1.138 36 K CB -0.179 32.103 32.500 -0.364 0.000 0.860 36 K HN 0.307 nan 8.250 nan 0.000 0.515 37 F N 1.111 121.052 119.950 -0.016 0.000 2.449 37 F HA 0.452 5.041 4.527 0.104 0.000 0.342 37 F C 0.767 176.568 175.800 0.002 0.000 1.127 37 F CA -0.863 57.128 58.000 -0.015 0.000 0.975 37 F CB 1.996 40.991 39.000 -0.009 0.000 1.146 37 F HN 0.028 nan 8.300 nan 0.000 0.444 38 G N 0.781 109.654 108.800 0.121 0.000 2.820 38 G HA2 0.688 4.711 3.960 0.105 0.000 0.291 38 G HA3 0.688 4.711 3.960 0.105 0.000 0.291 38 G C -0.208 174.770 174.900 0.130 0.000 1.323 38 G CA -0.574 44.584 45.100 0.097 0.000 1.055 38 G HN 1.100 nan 8.290 nan 0.000 0.520 39 G N -1.632 107.239 108.800 0.118 0.000 2.699 39 G HA2 -0.121 3.902 3.960 0.105 0.000 0.686 39 G HA3 -0.121 3.902 3.960 0.105 0.000 0.686 39 G C 0.534 175.492 174.900 0.097 0.000 1.301 39 G CA 0.340 45.520 45.100 0.134 0.000 0.816 39 G HN 0.750 nan 8.290 nan 0.000 0.595 40 Q N -0.399 119.439 119.800 0.064 0.000 2.234 40 Q HA -0.090 4.313 4.340 0.105 0.000 0.206 40 Q C 1.488 177.341 176.000 -0.244 0.000 0.980 40 Q CA 1.782 57.533 55.803 -0.086 0.000 0.869 40 Q CB 0.025 28.667 28.738 -0.160 0.000 0.912 40 Q HN 0.714 nan 8.270 nan 0.000 0.436 41 H N -2.096 117.042 119.070 0.113 0.000 2.581 41 H HA 0.246 4.863 4.556 0.102 0.000 0.275 41 H C 0.158 175.527 175.328 0.068 0.000 1.126 41 H CA -0.053 56.048 56.048 0.088 0.000 1.097 41 H CB 0.523 30.327 29.762 0.070 0.000 1.626 41 H HN 0.215 nan 8.280 nan 0.000 0.565 42 c N 2.566 121.260 118.600 0.156 0.000 4.397 42 c HA -0.130 4.503 4.570 0.105 0.000 0.291 42 c C 2.130 176.320 174.090 0.167 0.000 1.408 42 c CA 1.036 57.458 56.329 0.154 0.000 1.971 42 c CB -1.896 40.663 42.510 0.081 0.000 1.258 42 c HN 0.719 nan 8.230 nan 0.000 0.795 43 E N 0.068 120.373 120.200 0.176 0.000 2.478 43 E HA 0.087 4.500 4.350 0.105 0.000 0.194 43 E C 0.395 177.075 176.600 0.134 0.000 1.045 43 E CA 0.506 56.990 56.400 0.141 0.000 0.868 43 E CB 0.156 29.938 29.700 0.137 0.000 0.885 43 E HN 0.670 nan 8.360 nan 0.000 0.505 44 I N 2.947 123.605 120.570 0.147 0.000 2.312 44 I HA 0.173 4.406 4.170 0.105 0.000 0.290 44 I C -0.134 175.987 176.117 0.006 0.000 1.008 44 I CA -0.986 60.335 61.300 0.035 0.000 1.226 44 I CB 1.008 39.025 38.000 0.028 0.000 1.371 44 I HN -0.122 nan 8.210 nan 0.000 0.468 45 D N 6.970 127.308 120.400 -0.102 0.000 2.483 45 D HA 0.102 4.804 4.640 0.105 0.000 0.220 45 D C 1.191 177.255 176.300 -0.393 0.000 1.173 45 D CA -0.046 53.795 54.000 -0.264 0.000 0.964 45 D CB 0.657 41.396 40.800 -0.101 0.000 1.046 45 D HN 0.387 nan 8.370 nan 0.000 0.517 46 K N 0.625 120.768 120.400 -0.428 0.000 2.103 46 K HA -0.102 4.281 4.320 0.105 0.000 0.207 46 K C 1.589 178.024 176.600 -0.274 0.000 1.048 46 K CA 1.015 57.111 56.287 -0.319 0.000 0.930 46 K CB 0.169 32.517 32.500 -0.253 0.000 0.716 46 K HN 0.200 nan 8.250 nan 0.000 0.444 47 S N 0.725 116.246 115.700 -0.299 0.000 2.478 47 S HA -0.022 4.510 4.470 0.105 0.000 0.222 47 S C 0.590 175.110 174.600 -0.134 0.000 1.008 47 S CA 0.124 58.207 58.200 -0.196 0.000 0.928 47 S CB 0.103 63.184 63.200 -0.198 0.000 0.781 47 S HN 0.114 nan 8.310 nan 0.000 0.518 48 K N 3.398 123.708 120.400 -0.150 0.000 2.419 48 K HA 0.032 4.414 4.320 0.105 0.000 0.282 48 K C 0.959 177.583 176.600 0.041 0.000 1.056 48 K CA 0.394 56.651 56.287 -0.049 0.000 1.035 48 K CB 0.323 32.776 32.500 -0.077 0.000 0.921 48 K HN 0.230 nan 8.250 nan 0.000 0.472 49 T N 0.127 114.725 114.554 0.073 0.000 3.069 49 T HA 0.180 4.593 4.350 0.105 0.000 0.252 49 T C 0.578 175.353 174.700 0.125 0.000 1.053 49 T CA 0.019 62.171 62.100 0.086 0.000 0.964 49 T CB -0.963 67.930 68.868 0.041 0.000 1.005 49 T HN 0.584 nan 8.240 nan 0.000 0.532 50 c N 0.169 118.880 118.600 0.185 0.000 3.306 50 c HA 0.834 5.467 4.570 0.105 0.000 0.335 50 c C -1.281 172.928 174.090 0.199 0.000 1.382 50 c CA -2.133 54.253 56.329 0.095 0.000 1.254 50 c CB 0.284 42.793 42.510 -0.002 0.000 1.555 50 c HN 0.545 nan 8.230 nan 0.000 0.463 51 Y N -0.196 120.106 120.300 0.004 0.000 2.457 51 Y HA 0.853 5.465 4.550 0.105 0.000 0.333 51 Y C -0.287 175.660 175.900 0.078 0.000 1.119 51 Y CA -0.800 57.337 58.100 0.061 0.000 1.143 51 Y CB 0.781 39.163 38.460 -0.131 0.000 1.230 51 Y HN 0.780 nan 8.280 nan 0.000 0.469 52 E N 1.730 122.092 120.200 0.270 0.000 2.202 52 E HA 0.496 4.909 4.350 0.105 0.000 0.272 52 E C 0.404 177.172 176.600 0.281 0.000 0.951 52 E CA -0.275 56.232 56.400 0.179 0.000 0.813 52 E CB 1.651 31.444 29.700 0.155 0.000 1.151 52 E HN 1.098 nan 8.360 nan 0.000 0.398 53 G N 3.340 112.260 108.800 0.201 0.000 2.591 53 G HA2 -0.396 3.626 3.960 0.105 0.000 0.298 53 G HA3 -0.396 3.626 3.960 0.105 0.000 0.298 53 G C 0.516 175.578 174.900 0.271 0.000 1.195 53 G CA 0.656 45.874 45.100 0.197 0.000 0.989 53 G HN 0.739 nan 8.290 nan 0.000 0.551 54 N N 2.132 120.939 118.700 0.180 0.000 2.270 54 N HA 0.404 5.207 4.740 0.105 0.000 0.198 54 N C 1.679 177.170 175.510 -0.032 0.000 1.117 54 N CA 1.324 54.427 53.050 0.088 0.000 0.845 54 N CB 0.146 38.641 38.487 0.013 0.000 0.980 54 N HN 2.388 nan 8.380 nan 0.000 0.486 55 G N 0.310 109.179 108.800 0.115 0.000 2.155 55 G HA2 -0.412 3.611 3.960 0.105 0.000 0.257 55 G HA3 -0.412 3.611 3.960 0.105 0.000 0.257 55 G C 0.713 175.609 174.900 -0.007 0.000 0.983 55 G CA 0.754 45.886 45.100 0.052 0.000 0.676 55 G HN 0.629 nan 8.290 nan 0.000 0.528 56 H N -0.346 118.593 119.070 -0.218 0.000 2.426 56 H HA 0.035 4.654 4.556 0.105 0.000 0.298 56 H C 1.828 176.853 175.328 -0.505 0.000 1.107 56 H CA 2.028 57.804 56.048 -0.454 0.000 1.298 56 H CB -0.254 29.085 29.762 -0.706 0.000 1.377 56 H HN 0.551 nan 8.280 nan 0.000 0.519 57 F N -1.271 118.693 119.950 0.023 0.000 2.641 57 F HA 0.102 4.691 4.527 0.104 0.000 0.302 57 F C 0.028 175.846 175.800 0.030 0.000 1.098 57 F CA -0.619 57.352 58.000 -0.048 0.000 1.318 57 F CB -0.162 38.831 39.000 -0.011 0.000 1.035 57 F HN 0.050 nan 8.300 nan 0.000 0.551 58 Y N 2.569 122.907 120.300 0.062 0.000 2.620 58 Y HA 0.182 4.795 4.550 0.105 0.000 0.330 58 Y C 0.868 176.772 175.900 0.006 0.000 1.186 58 Y CA -0.187 57.946 58.100 0.055 0.000 1.467 58 Y CB 0.416 38.901 38.460 0.042 0.000 1.262 58 Y HN -0.023 nan 8.280 nan 0.000 0.550 59 R N 4.614 124.748 120.500 -0.609 0.000 2.616 59 R HA 0.244 4.647 4.340 0.105 0.000 0.427 59 R C 0.400 176.296 176.300 -0.674 0.000 1.030 59 R CA 0.247 56.069 56.100 -0.464 0.000 1.133 59 R CB 0.453 30.660 30.300 -0.155 0.000 1.444 59 R HN 0.880 nan 8.270 nan 0.000 0.578 60 G N 0.517 108.503 108.800 -1.356 0.000 2.535 60 G HA2 0.174 4.197 3.960 0.105 0.000 0.282 60 G HA3 0.174 4.197 3.960 0.105 0.000 0.282 60 G C 0.202 174.731 174.900 -0.619 0.000 1.350 60 G CA -0.391 44.197 45.100 -0.853 0.000 1.039 60 G HN 0.031 nan 8.290 nan 0.000 0.509 61 K N -0.003 120.111 120.400 -0.477 0.000 2.498 61 K HA 0.410 4.793 4.320 0.105 0.000 0.207 61 K C 0.736 177.204 176.600 -0.221 0.000 1.033 61 K CA -0.206 55.599 56.287 -0.803 0.000 1.138 61 K CB 0.964 32.921 32.500 -0.905 0.000 0.860 61 K HN 0.469 nan 8.250 nan 0.000 0.490 62 A N 1.461 124.337 122.820 0.094 0.000 2.498 62 A HA 0.136 4.518 4.320 0.105 0.000 0.239 62 A C 0.811 178.519 177.584 0.206 0.000 1.068 62 A CA 0.247 52.362 52.037 0.130 0.000 0.766 62 A CB 0.130 19.189 19.000 0.098 0.000 1.003 62 A HN 0.312 nan 8.150 nan 0.000 0.497 63 S N -0.354 115.448 115.700 0.170 0.000 3.101 63 S HA 0.346 4.879 4.470 0.105 0.000 0.252 63 S C 0.033 174.698 174.600 0.108 0.000 0.920 63 S CA 0.382 58.706 58.200 0.207 0.000 1.158 63 S CB -0.597 62.776 63.200 0.289 0.000 1.125 63 S HN 1.617 nan 8.310 nan 0.000 0.608 64 T N -0.381 114.217 114.554 0.073 0.000 2.896 64 T HA 0.680 5.092 4.350 0.105 0.000 0.297 64 T C -0.994 173.725 174.700 0.032 0.000 1.108 64 T CA -0.555 61.572 62.100 0.044 0.000 1.004 64 T CB 1.786 70.676 68.868 0.036 0.000 1.159 64 T HN 0.176 nan 8.240 nan 0.000 0.499 65 D N -0.138 120.280 120.400 0.029 0.000 2.478 65 D HA 0.210 4.913 4.640 0.105 0.000 0.269 65 D C 1.647 177.959 176.300 0.020 0.000 1.232 65 D CA 0.080 54.096 54.000 0.028 0.000 1.059 65 D CB -0.048 40.774 40.800 0.036 0.000 1.104 65 D HN 0.690 nan 8.370 nan 0.000 0.566 66 T N -3.301 111.266 114.554 0.022 0.000 3.007 66 T HA -0.084 4.329 4.350 0.105 0.000 0.270 66 T C 1.587 176.304 174.700 0.027 0.000 1.107 66 T CA 0.721 62.836 62.100 0.024 0.000 1.118 66 T CB -0.395 68.492 68.868 0.032 0.000 0.889 66 T HN 0.367 nan 8.240 nan 0.000 0.506 67 M N 0.670 120.285 119.600 0.025 0.000 2.431 67 M HA 0.356 4.899 4.480 0.105 0.000 0.237 67 M C 1.587 177.900 176.300 0.022 0.000 1.130 67 M CA 0.302 55.615 55.300 0.023 0.000 1.002 67 M CB 0.379 32.991 32.600 0.020 0.000 1.524 67 M HN 0.539 nan 8.290 nan 0.000 0.482 68 G N 1.495 110.309 108.800 0.023 0.000 2.148 68 G HA2 -0.268 3.755 3.960 0.105 0.000 0.254 68 G HA3 -0.268 3.755 3.960 0.105 0.000 0.254 68 G C 0.011 174.924 174.900 0.022 0.000 0.981 68 G CA -0.058 45.055 45.100 0.023 0.000 0.670 68 G HN 0.445 nan 8.290 nan 0.000 0.528 69 R N 1.090 121.603 120.500 0.021 0.000 2.490 69 R HA 0.389 4.792 4.340 0.105 0.000 0.280 69 R C -2.147 174.165 176.300 0.020 0.000 1.077 69 R CA -1.472 54.640 56.100 0.019 0.000 1.065 69 R CB 0.666 30.976 30.300 0.018 0.000 1.003 69 R HN 0.139 nan 8.270 nan 0.000 0.470 70 P HA -0.004 nan 4.420 nan 0.000 0.268 70 P C -0.201 177.099 177.300 -0.001 0.000 1.204 70 P CA -0.276 62.833 63.100 0.014 0.000 0.768 70 P CB 0.454 32.158 31.700 0.008 0.000 0.842 71 c N 3.657 122.253 118.600 -0.006 0.000 2.665 71 c HA 0.073 4.706 4.570 0.105 0.000 0.416 71 c C 1.370 175.396 174.090 -0.107 0.000 1.305 71 c CA -0.183 56.110 56.329 -0.061 0.000 1.903 71 c CB -1.155 41.313 42.510 -0.071 0.000 2.704 71 c HN 0.459 nan 8.230 nan 0.000 0.629 72 L N 4.571 125.702 121.223 -0.152 0.000 2.397 72 L HA 0.271 4.674 4.340 0.105 0.000 0.271 72 L C -1.951 174.731 176.870 -0.313 0.000 1.148 72 L CA -1.294 53.444 54.840 -0.171 0.000 0.825 72 L CB 0.187 42.172 42.059 -0.122 0.000 1.117 72 L HN 0.401 nan 8.230 nan 0.000 0.456 73 P HA -0.053 nan 4.420 nan 0.000 0.268 73 P C -0.375 176.770 177.300 -0.258 0.000 1.205 73 P CA 0.060 63.013 63.100 -0.245 0.000 0.771 73 P CB 0.337 31.960 31.700 -0.127 0.000 0.858 74 W N 1.441 122.668 121.300 -0.122 0.000 2.699 74 W HA -0.054 4.669 4.660 0.104 0.000 0.249 74 W C 1.542 178.003 176.519 -0.098 0.000 1.280 74 W CA 0.529 57.831 57.345 -0.071 0.000 1.345 74 W CB -0.659 28.716 29.460 -0.141 0.000 1.128 74 W HN 0.389 nan 8.180 nan 0.000 0.642 75 N N 0.324 119.034 118.700 0.016 0.000 2.214 75 N HA 0.000 4.803 4.740 0.105 0.000 0.214 75 N C 0.192 175.637 175.510 -0.107 0.000 1.132 75 N CA 0.367 53.359 53.050 -0.097 0.000 0.856 75 N CB -0.716 37.750 38.487 -0.035 0.000 1.020 75 N HN -0.064 nan 8.380 nan 0.000 0.509 76 S N -0.648 114.997 115.700 -0.091 0.000 2.579 76 S HA 0.447 4.980 4.470 0.105 0.000 0.275 76 S C 1.556 176.092 174.600 -0.106 0.000 1.345 76 S CA -0.135 58.011 58.200 -0.089 0.000 1.031 76 S CB 1.340 64.484 63.200 -0.094 0.000 0.892 76 S HN 0.345 nan 8.310 nan 0.000 0.529 77 A N 2.901 125.670 122.820 -0.085 0.000 1.917 77 A HA -0.090 4.292 4.320 0.105 0.000 0.219 77 A C 2.297 179.817 177.584 -0.106 0.000 1.182 77 A CA 2.331 54.316 52.037 -0.087 0.000 0.633 77 A CB -1.965 17.000 19.000 -0.060 0.000 0.819 77 A HN 0.927 nan 8.150 nan 0.000 0.448 78 T N -0.547 113.945 114.554 -0.104 0.000 2.708 78 T HA -0.105 4.308 4.350 0.105 0.000 0.266 78 T C 1.853 176.448 174.700 -0.174 0.000 1.037 78 T CA 1.588 63.615 62.100 -0.122 0.000 1.146 78 T CB -0.438 68.365 68.868 -0.108 0.000 0.865 78 T HN 0.166 nan 8.240 nan 0.000 0.435 79 V N 1.532 121.342 119.914 -0.174 0.000 2.515 79 V HA -0.032 4.151 4.120 0.105 0.000 0.250 79 V C 2.372 178.401 176.094 -0.109 0.000 1.058 79 V CA 1.134 63.317 62.300 -0.194 0.000 1.064 79 V CB -0.701 31.070 31.823 -0.087 0.000 0.675 79 V HN 0.449 nan 8.190 nan 0.000 0.461 80 L N 0.209 121.336 121.223 -0.160 0.000 2.447 80 L HA -0.171 4.232 4.340 0.105 0.000 0.225 80 L C 2.264 178.956 176.870 -0.297 0.000 1.148 80 L CA 0.906 55.553 54.840 -0.320 0.000 0.808 80 L CB -0.364 41.501 42.059 -0.324 0.000 0.928 80 L HN 0.426 nan 8.230 nan 0.000 0.448 81 Q N -1.106 118.588 119.800 -0.177 0.000 2.319 81 Q HA 0.133 4.536 4.340 0.105 0.000 0.202 81 Q C 0.565 176.515 176.000 -0.083 0.000 0.896 81 Q CA 0.325 56.053 55.803 -0.125 0.000 0.942 81 Q CB 0.290 28.965 28.738 -0.105 0.000 1.083 81 Q HN 0.441 nan 8.270 nan 0.000 0.510 82 Q N -0.170 119.584 119.800 -0.077 0.000 2.166 82 Q HA 0.264 4.667 4.340 0.105 0.000 0.226 82 Q C 1.277 177.367 176.000 0.149 0.000 0.989 82 Q CA -0.144 55.639 55.803 -0.035 0.000 0.966 82 Q CB 0.430 28.966 28.738 -0.337 0.000 1.173 82 Q HN -0.025 nan 8.270 nan 0.000 0.509 83 T N -0.173 114.467 114.554 0.143 0.000 2.746 83 T HA -0.093 4.320 4.350 0.105 0.000 0.267 83 T C -0.020 174.532 174.700 -0.246 0.000 1.039 83 T CA 1.548 63.599 62.100 -0.081 0.000 1.142 83 T CB -0.129 68.598 68.868 -0.236 0.000 0.866 83 T HN 0.297 nan 8.240 nan 0.000 0.444 84 Y N 2.908 123.481 120.300 0.456 0.000 2.334 84 Y HA 0.435 5.047 4.550 0.104 0.000 0.336 84 Y C 0.571 176.762 175.900 0.485 0.000 0.960 84 Y CA -1.466 56.852 58.100 0.364 0.000 1.164 84 Y CB 0.597 39.362 38.460 0.509 0.000 1.155 84 Y HN 0.281 nan 8.280 nan 0.000 0.478 85 H N -0.523 118.770 119.070 0.373 0.000 2.990 85 H HA 0.655 5.273 4.556 0.103 0.000 0.336 85 H C -0.490 174.929 175.328 0.151 0.000 1.306 85 H CA -0.831 55.397 56.048 0.300 0.000 1.118 85 H CB 1.532 31.369 29.762 0.124 0.000 1.856 85 H HN 0.507 nan 8.280 nan 0.000 0.538 86 A N -0.018 122.965 122.820 0.271 0.000 2.235 86 A HA -0.009 4.374 4.320 0.105 0.000 0.208 86 A C 0.788 178.571 177.584 0.332 0.000 1.172 86 A CA 0.516 52.655 52.037 0.170 0.000 0.786 86 A CB -1.026 18.046 19.000 0.119 0.000 0.804 86 A HN 0.762 nan 8.150 nan 0.000 0.479 87 H N -0.936 118.372 119.070 0.397 0.000 2.549 87 H HA 0.179 4.800 4.556 0.109 0.000 0.279 87 H C 0.237 175.712 175.328 0.244 0.000 1.018 87 H CA -0.733 55.491 56.048 0.293 0.000 1.175 87 H CB 0.355 30.245 29.762 0.214 0.000 1.485 87 H HN 0.344 nan 8.280 nan 0.000 0.543 88 R N 0.450 121.037 120.500 0.146 0.000 2.734 88 R HA 0.033 4.436 4.340 0.105 0.000 0.266 88 R C 1.087 177.411 176.300 0.040 0.000 1.044 88 R CA -0.091 56.003 56.100 -0.011 0.000 1.128 88 R CB 0.650 30.826 30.300 -0.207 0.000 1.010 88 R HN 0.084 nan 8.270 nan 0.000 0.461 89 S N 1.119 116.839 115.700 0.032 0.000 2.447 89 S HA -0.116 4.417 4.470 0.105 0.000 0.233 89 S C 0.704 175.307 174.600 0.005 0.000 1.006 89 S CA 1.535 59.749 58.200 0.024 0.000 0.957 89 S CB -0.130 63.083 63.200 0.022 0.000 0.773 89 S HN 0.697 nan 8.310 nan 0.000 0.507 90 D N 0.369 120.767 120.400 -0.003 0.000 2.463 90 D HA 0.394 5.097 4.640 0.105 0.000 0.224 90 D C 1.154 177.438 176.300 -0.027 0.000 1.174 90 D CA 0.246 54.241 54.000 -0.008 0.000 0.829 90 D CB -0.221 40.586 40.800 0.012 0.000 0.993 90 D HN 0.184 nan 8.370 nan 0.000 0.497 91 A N 0.689 123.490 122.820 -0.030 0.000 1.908 91 A HA -0.121 4.262 4.320 0.105 0.000 0.218 91 A C 2.085 179.631 177.584 -0.064 0.000 1.181 91 A CA 0.891 52.898 52.037 -0.050 0.000 0.627 91 A CB -0.741 18.259 19.000 -0.001 0.000 0.818 91 A HN 0.404 nan 8.150 nan 0.000 0.445 92 L N -0.550 120.636 121.223 -0.060 0.000 2.017 92 L HA -0.231 4.172 4.340 0.105 0.000 0.208 92 L C 2.971 179.801 176.870 -0.067 0.000 1.073 92 L CA 2.317 57.108 54.840 -0.080 0.000 0.745 92 L CB -0.625 41.334 42.059 -0.165 0.000 0.894 92 L HN 0.584 nan 8.230 nan 0.000 0.432 93 Q N 0.073 119.838 119.800 -0.057 0.000 2.152 93 Q HA -0.209 4.193 4.340 0.105 0.000 0.206 93 Q C 1.996 177.963 176.000 -0.055 0.000 0.985 93 Q CA 1.757 57.539 55.803 -0.034 0.000 0.863 93 Q CB -0.486 28.247 28.738 -0.008 0.000 0.904 93 Q HN 0.755 nan 8.270 nan 0.000 0.422 94 L N -1.205 119.962 121.223 -0.094 0.000 2.567 94 L HA 0.354 4.757 4.340 0.105 0.000 0.225 94 L C 1.693 178.422 176.870 -0.234 0.000 1.119 94 L CA 0.491 55.224 54.840 -0.179 0.000 0.871 94 L CB 0.027 41.990 42.059 -0.159 0.000 1.036 94 L HN 0.585 nan 8.230 nan 0.000 0.459 95 G N 1.089 109.798 108.800 -0.152 0.000 2.176 95 G HA2 -0.273 3.750 3.960 0.105 0.000 0.252 95 G HA3 -0.273 3.750 3.960 0.105 0.000 0.252 95 G C 0.067 174.879 174.900 -0.147 0.000 1.024 95 G CA -0.175 44.866 45.100 -0.099 0.000 0.755 95 G HN 0.243 nan 8.290 nan 0.000 0.507 96 L N 0.597 121.646 121.223 -0.290 0.000 2.255 96 L HA 0.683 5.086 4.340 0.105 0.000 0.289 96 L C 1.046 177.780 176.870 -0.226 0.000 1.046 96 L CA 0.033 54.560 54.840 -0.522 0.000 0.816 96 L CB 1.066 42.791 42.059 -0.556 0.000 1.197 96 L HN 0.277 nan 8.230 nan 0.000 0.427 97 G N 2.255 110.832 108.800 -0.371 0.000 3.021 97 G HA2 0.382 4.405 3.960 0.105 0.000 0.290 97 G HA3 0.382 4.405 3.960 0.105 0.000 0.290 97 G C -0.822 173.920 174.900 -0.264 0.000 1.291 97 G CA -0.752 44.245 45.100 -0.173 0.000 0.834 97 G HN 0.473 nan 8.290 nan 0.000 0.564 98 K N 1.468 121.840 120.400 -0.047 0.000 2.449 98 K HA 0.293 4.676 4.320 0.105 0.000 0.237 98 K C -0.431 176.148 176.600 -0.036 0.000 1.265 98 K CA 0.095 56.369 56.287 -0.021 0.000 1.193 98 K CB -0.544 31.989 32.500 0.056 0.000 1.515 98 K HN 0.710 nan 8.250 nan 0.000 0.259 99 H N -1.710 117.329 119.070 -0.052 0.000 2.917 99 H HA 0.193 4.812 4.556 0.104 0.000 0.299 99 H C -0.811 174.395 175.328 -0.203 0.000 1.418 99 H CA -1.320 54.535 56.048 -0.322 0.000 1.138 99 H CB 0.256 29.524 29.762 -0.822 0.000 1.830 99 H HN 0.096 nan 8.280 nan 0.000 0.514 100 N N 0.097 118.711 118.700 -0.143 0.000 2.480 100 N HA 0.096 4.899 4.740 0.105 0.000 0.281 100 N C -1.259 174.383 175.510 0.219 0.000 1.381 100 N CA -0.408 52.609 53.050 -0.056 0.000 0.903 100 N CB -0.267 38.155 38.487 -0.108 0.000 1.274 100 N HN 0.394 nan 8.380 nan 0.000 0.505 101 Y N 0.485 121.151 120.300 0.610 0.000 2.309 101 Y HA 0.286 4.899 4.550 0.105 0.000 0.327 101 Y C 1.293 177.478 175.900 0.476 0.000 1.172 101 Y CA -1.805 56.506 58.100 0.352 0.000 1.280 101 Y CB 0.409 38.893 38.460 0.040 0.000 1.234 101 Y HN 0.080 nan 8.280 nan 0.000 0.512 102 c N 5.261 124.142 118.600 0.467 0.000 2.679 102 c HA 0.381 5.014 4.570 0.105 0.000 0.417 102 c C 0.741 174.987 174.090 0.260 0.000 1.302 102 c CA -0.529 55.979 56.329 0.298 0.000 1.973 102 c CB -0.649 41.928 42.510 0.112 0.000 2.715 102 c HN 0.699 nan 8.230 nan 0.000 0.628 103 R N 1.693 122.172 120.500 -0.035 0.000 2.810 103 R HA 0.424 4.827 4.340 0.105 0.000 0.266 103 R C -1.003 174.940 176.300 -0.596 0.000 1.061 103 R CA -0.752 55.180 56.100 -0.280 0.000 0.943 103 R CB 1.000 30.970 30.300 -0.551 0.000 1.237 103 R HN 0.645 nan 8.270 nan 0.000 0.459 104 N N 1.165 119.583 118.700 -0.471 0.000 2.673 104 N HA 0.185 4.987 4.740 0.105 0.000 0.265 104 N C -2.147 173.289 175.510 -0.123 0.000 1.709 104 N CA -1.306 51.556 53.050 -0.312 0.000 0.792 104 N CB 0.774 39.195 38.487 -0.111 0.000 1.286 104 N HN 0.159 nan 8.380 nan 0.000 0.506 105 P HA 0.002 nan 4.420 nan 0.000 0.226 105 P C -0.053 177.174 177.300 -0.120 0.000 1.153 105 P CA 1.019 63.974 63.100 -0.242 0.000 0.777 105 P CB 0.308 31.713 31.700 -0.491 0.000 0.794 106 D N -1.959 118.326 120.400 -0.191 0.000 2.462 106 D HA 0.007 4.710 4.640 0.105 0.000 0.221 106 D C 0.089 176.333 176.300 -0.093 0.000 1.173 106 D CA -0.771 53.159 54.000 -0.117 0.000 0.831 106 D CB -1.165 39.574 40.800 -0.101 0.000 1.001 106 D HN -0.118 nan 8.370 nan 0.000 0.499 107 N N 1.574 120.190 118.700 -0.141 0.000 2.738 107 N HA -0.150 4.652 4.740 0.105 0.000 0.249 107 N C -0.276 175.186 175.510 -0.080 0.000 1.047 107 N CA 0.463 53.397 53.050 -0.194 0.000 0.707 107 N CB -0.435 37.855 38.487 -0.328 0.000 0.937 107 N HN 0.344 nan 8.380 nan 0.000 0.545 108 R N 0.956 121.454 120.500 -0.004 0.000 2.840 108 R HA 0.053 4.456 4.340 0.105 0.000 0.282 108 R C 1.976 178.261 176.300 -0.025 0.000 1.133 108 R CA -0.062 56.023 56.100 -0.025 0.000 1.208 108 R CB 0.081 30.364 30.300 -0.030 0.000 1.160 108 R HN 0.489 nan 8.270 nan 0.000 0.576 109 R N 0.333 120.815 120.500 -0.029 0.000 2.189 109 R HA -0.056 4.347 4.340 0.105 0.000 0.223 109 R C 0.281 176.554 176.300 -0.044 0.000 1.092 109 R CA 1.042 57.132 56.100 -0.018 0.000 0.989 109 R CB -0.056 30.243 30.300 -0.001 0.000 0.876 109 R HN 0.600 nan 8.270 nan 0.000 0.457 110 R N -1.192 119.248 120.500 -0.100 0.000 2.728 110 R HA 0.459 4.861 4.340 0.105 0.000 0.274 110 R C -3.316 172.830 176.300 -0.258 0.000 1.030 110 R CA -2.253 53.641 56.100 -0.345 0.000 0.876 110 R CB 0.707 30.813 30.300 -0.322 0.000 1.259 110 R HN -0.203 nan 8.270 nan 0.000 0.468 111 P HA 0.096 nan 4.420 nan 0.000 0.269 111 P C -0.875 176.399 177.300 -0.044 0.000 1.215 111 P CA -0.140 62.785 63.100 -0.291 0.000 0.780 111 P CB 0.322 31.752 31.700 -0.449 0.000 0.898 112 W N 0.661 121.904 121.300 -0.095 0.000 3.003 112 W HA 0.637 5.360 4.660 0.105 0.000 0.362 112 W C -1.576 174.955 176.519 0.021 0.000 1.213 112 W CA -0.911 56.395 57.345 -0.065 0.000 1.157 112 W CB 0.394 29.791 29.460 -0.105 0.000 1.493 112 W HN 0.627 nan 8.180 nan 0.000 0.589 113 c N -1.204 117.584 118.600 0.313 0.000 3.318 113 c HA 0.683 5.316 4.570 0.105 0.000 0.322 113 c C -1.013 173.149 174.090 0.119 0.000 1.398 113 c CA -1.034 55.316 56.329 0.035 0.000 1.339 113 c CB 0.966 43.409 42.510 -0.112 0.000 1.668 113 c HN 0.613 nan 8.230 nan 0.000 0.462 114 Y N 0.619 120.928 120.300 0.014 0.000 2.359 114 Y HA 0.571 5.183 4.550 0.104 0.000 0.330 114 Y C 0.641 176.510 175.900 -0.051 0.000 1.143 114 Y CA -0.019 58.102 58.100 0.035 0.000 1.318 114 Y CB 0.721 39.172 38.460 -0.016 0.000 1.234 114 Y HN 0.600 nan 8.280 nan 0.000 0.522 115 V N 2.953 122.960 119.914 0.155 0.000 2.789 115 V HA 0.242 4.424 4.120 0.105 0.000 0.311 115 V C -0.551 175.577 176.094 0.056 0.000 1.073 115 V CA -1.288 61.052 62.300 0.067 0.000 0.921 115 V CB 1.944 33.798 31.823 0.053 0.000 1.009 115 V HN 0.581 nan 8.190 nan 0.000 0.426 116 Q N 2.684 122.497 119.800 0.023 0.000 2.271 116 Q HA 0.371 4.774 4.340 0.105 0.000 0.273 116 Q C -0.957 175.051 176.000 0.014 0.000 1.051 116 Q CA 0.452 56.261 55.803 0.010 0.000 0.901 116 Q CB 0.950 29.685 28.738 -0.004 0.000 1.174 116 Q HN 0.560 nan 8.270 nan 0.000 0.385 117 V N 5.524 125.447 119.914 0.014 0.000 2.398 117 V HA 0.627 4.810 4.120 0.105 0.000 0.282 117 V C 0.788 176.885 176.094 0.005 0.000 1.014 117 V CA 0.083 62.390 62.300 0.011 0.000 0.838 117 V CB 0.431 32.264 31.823 0.017 0.000 1.018 117 V HN 1.043 nan 8.190 nan 0.000 0.432 118 G N 4.357 113.158 108.800 0.001 0.000 2.591 118 G HA2 -0.281 3.742 3.960 0.105 0.000 0.298 118 G HA3 -0.281 3.742 3.960 0.105 0.000 0.298 118 G C 0.542 175.439 174.900 -0.006 0.000 1.195 118 G CA 0.604 45.703 45.100 -0.002 0.000 0.989 118 G HN 0.660 nan 8.290 nan 0.000 0.551 119 L N 0.850 122.068 121.223 -0.007 0.000 2.592 119 L HA 0.347 4.750 4.340 0.105 0.000 0.227 119 L C 0.943 177.803 176.870 -0.017 0.000 1.127 119 L CA 0.455 55.288 54.840 -0.012 0.000 0.884 119 L CB -0.192 41.860 42.059 -0.012 0.000 1.065 119 L HN 0.265 nan 8.230 nan 0.000 0.457 120 K N 0.594 120.987 120.400 -0.013 0.000 2.477 120 K HA 0.450 4.832 4.320 0.105 0.000 0.255 120 K C -2.687 173.909 176.600 -0.007 0.000 0.952 120 K CA -1.814 54.464 56.287 -0.016 0.000 0.826 120 K CB 2.557 35.052 32.500 -0.008 0.000 1.331 120 K HN -0.313 nan 8.250 nan 0.000 0.437 121 P HA 0.253 nan 4.420 nan 0.000 0.279 121 P C -1.158 176.204 177.300 0.104 0.000 1.239 121 P CA -0.514 62.602 63.100 0.025 0.000 0.789 121 P CB 0.804 32.461 31.700 -0.071 0.000 0.933 122 L N 3.233 124.549 121.223 0.156 0.000 2.386 122 L HA 0.301 4.704 4.340 0.105 0.000 0.271 122 L C -0.107 176.863 176.870 0.168 0.000 0.993 122 L CA -0.930 53.995 54.840 0.141 0.000 0.819 122 L CB 2.119 44.215 42.059 0.061 0.000 1.294 122 L HN 0.109 nan 8.230 nan 0.000 0.414 123 V N 4.182 124.140 119.914 0.073 0.000 2.529 123 V HA 0.225 4.407 4.120 0.105 0.000 0.292 123 V C 0.052 176.121 176.094 -0.043 0.000 1.028 123 V CA -0.171 62.063 62.300 -0.109 0.000 1.074 123 V CB 0.523 32.042 31.823 -0.507 0.000 0.958 123 V HN 0.648 nan 8.190 nan 0.000 0.481 124 Q N 2.852 122.686 119.800 0.058 0.000 2.397 124 Q HA 0.365 4.768 4.340 0.105 0.000 0.275 124 Q C -0.284 175.781 176.000 0.107 0.000 1.090 124 Q CA -0.716 55.120 55.803 0.055 0.000 0.809 124 Q CB 2.426 31.198 28.738 0.057 0.000 1.362 124 Q HN 0.866 nan 8.270 nan 0.000 0.431 125 E N 0.792 121.029 120.200 0.063 0.000 2.415 125 E HA 0.007 4.419 4.350 0.105 0.000 0.263 125 E C -0.561 176.069 176.600 0.049 0.000 0.995 125 E CA -0.086 56.353 56.400 0.064 0.000 0.915 125 E CB 0.686 30.404 29.700 0.030 0.000 0.951 125 E HN 0.559 nan 8.360 nan 0.000 0.449 126 c N 5.016 123.633 118.600 0.028 0.000 2.605 126 c HA 0.206 4.839 4.570 0.105 0.000 0.404 126 c C 0.817 174.876 174.090 -0.051 0.000 1.284 126 c CA -0.450 55.872 56.329 -0.012 0.000 2.199 126 c CB -0.283 42.189 42.510 -0.062 0.000 2.647 126 c HN 0.943 nan 8.230 nan 0.000 0.604 127 M N 6.347 125.914 119.600 -0.055 0.000 3.254 127 M HA 0.434 4.977 4.480 0.105 0.000 0.257 127 M C -0.641 175.527 176.300 -0.219 0.000 1.490 127 M CA 0.438 55.669 55.300 -0.115 0.000 1.620 127 M CB -0.498 32.069 32.600 -0.056 0.000 1.157 127 M HN 0.603 nan 8.290 nan 0.000 0.541 128 V N 3.960 123.694 119.914 -0.300 0.000 3.012 128 V HA 0.536 4.719 4.120 0.105 0.000 0.307 128 V C -1.320 174.610 176.094 -0.273 0.000 1.166 128 V CA -0.715 61.390 62.300 -0.324 0.000 0.974 128 V CB 2.242 33.917 31.823 -0.246 0.000 1.040 128 V HN 0.676 nan 8.190 nan 0.000 0.428 129 H N 2.441 121.540 119.070 0.047 0.000 2.616 129 H HA 0.445 5.064 4.556 0.105 0.000 0.353 129 H C -0.854 174.200 175.328 -0.457 0.000 1.170 129 H CA -0.626 55.389 56.048 -0.056 0.000 1.212 129 H CB 1.767 31.491 29.762 -0.063 0.000 1.653 129 H HN 0.744 nan 8.280 nan 0.000 0.537 130 D N 0.459 120.526 120.400 -0.554 0.000 2.417 130 D HA -0.030 4.673 4.640 0.105 0.000 0.250 130 D C 0.842 176.912 176.300 -0.383 0.000 1.166 130 D CA -0.207 53.253 54.000 -0.901 0.000 0.881 130 D CB 0.733 41.225 40.800 -0.512 0.000 1.164 130 D HN 0.383 nan 8.370 nan 0.000 0.467 131 c N 3.692 122.103 118.600 -0.316 0.000 2.403 131 c HA -0.143 4.490 4.570 0.105 0.000 0.279 131 c C 2.448 176.482 174.090 -0.093 0.000 1.269 131 c CA 1.064 57.316 56.329 -0.127 0.000 1.774 131 c CB -1.331 41.143 42.510 -0.060 0.000 1.993 131 c HN 0.765 nan 8.230 nan 0.000 0.496 132 A N -0.674 122.082 122.820 -0.105 0.000 2.209 132 A HA 0.212 4.595 4.320 0.105 0.000 0.212 132 A C 0.306 177.852 177.584 -0.063 0.000 1.158 132 A CA 1.176 53.175 52.037 -0.063 0.000 0.742 132 A CB -0.242 18.729 19.000 -0.047 0.000 0.790 132 A HN 0.703 nan 8.150 nan 0.000 0.472 133 D N 0.000 120.348 120.400 -0.087 0.000 6.856 133 D HA 0.000 4.703 4.640 0.105 0.000 0.175 133 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 133 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 133 D HN 0.000 nan 8.370 nan 0.000 0.683