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 2fo5_1_A DATA FIRST_RESID 3 DATA SEQUENCE DLPPSVDWRQ KGAVTGVKDQ GKCGSCWAFS TVVSVEGINA IRTGSLVSLS DATA SEQUENCE EQELIDCDTA DNDGCQGGLM DNAFEYIKNN GGLITEAAYP YRAARGTCNV DATA SEQUENCE ARAAQNSPVV VHIDGHQDVP ANSEEDLARA VANQPVSVAV EASGKAFMFY DATA SEQUENCE SEGVFTGECG TELDHGVAVV GYGVAEDGKA YWTVKNSWGP SWGEQGYIRV DATA SEQUENCE EKDSGASGGL CGIAMEASYP VKTY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.319 176.300 0.032 0.000 2.045 3 D CA 0.000 54.013 54.000 0.021 0.000 0.868 3 D CB 0.000 40.807 40.800 0.013 0.000 0.688 4 L N 3.362 124.608 121.223 0.038 0.000 2.367 4 L HA 0.407 4.743 4.340 -0.006 0.000 0.275 4 L C -1.470 175.446 176.870 0.076 0.000 1.129 4 L CA -0.828 54.054 54.840 0.071 0.000 0.839 4 L CB 0.216 42.317 42.059 0.069 0.000 1.133 4 L HN 0.269 nan 8.230 nan 0.000 0.453 5 P HA 0.138 nan 4.420 nan 0.000 0.269 5 P C -2.272 175.085 177.300 0.095 0.000 1.209 5 P CA -1.108 62.015 63.100 0.038 0.000 0.776 5 P CB 0.201 31.880 31.700 -0.035 0.000 0.876 6 P HA -0.015 nan 4.420 nan 0.000 0.229 6 P C 0.391 177.726 177.300 0.059 0.000 1.160 6 P CA 0.810 63.941 63.100 0.051 0.000 0.777 6 P CB 0.564 32.260 31.700 -0.008 0.000 0.814 7 S N -1.188 114.459 115.700 -0.088 0.000 2.550 7 S HA 0.564 5.031 4.470 -0.006 0.000 0.270 7 S C -1.662 172.612 174.600 -0.543 0.000 1.145 7 S CA -0.540 57.489 58.200 -0.285 0.000 0.852 7 S CB 1.640 64.733 63.200 -0.180 0.000 1.119 7 S HN -0.217 nan 8.310 nan 0.000 0.465 8 V N 3.168 122.626 119.914 -0.760 0.000 2.777 8 V HA 0.585 4.701 4.120 -0.006 0.000 0.306 8 V C -1.635 174.150 176.094 -0.514 0.000 1.112 8 V CA -0.685 61.173 62.300 -0.737 0.000 0.917 8 V CB 2.158 33.416 31.823 -0.942 0.000 1.018 8 V HN 0.897 nan 8.190 nan 0.000 0.426 9 D N 2.515 122.617 120.400 -0.498 0.000 2.328 9 D HA 0.245 4.881 4.640 -0.006 0.000 0.243 9 D C 0.129 176.256 176.300 -0.288 0.000 1.324 9 D CA -0.401 53.430 54.000 -0.281 0.000 0.966 9 D CB 0.897 41.592 40.800 -0.175 0.000 1.324 9 D HN 0.518 nan 8.370 nan 0.000 0.549 10 W N 2.181 123.471 121.300 -0.018 0.000 2.468 10 W HA -0.016 4.641 4.660 -0.005 0.000 0.262 10 W C 2.173 178.700 176.519 0.012 0.000 1.241 10 W CA 0.106 57.453 57.345 0.003 0.000 1.232 10 W CB 0.213 29.690 29.460 0.027 0.000 1.124 10 W HN 0.257 nan 8.180 nan 0.000 0.597 11 R N 0.027 120.622 120.500 0.157 0.000 2.075 11 R HA -0.147 4.189 4.340 -0.006 0.000 0.232 11 R C 1.981 178.315 176.300 0.056 0.000 1.126 11 R CA 1.383 57.544 56.100 0.102 0.000 0.963 11 R CB -0.594 29.710 30.300 0.006 0.000 0.858 11 R HN 0.317 nan 8.270 nan 0.000 0.435 12 Q N 0.400 120.198 119.800 -0.003 0.000 2.291 12 Q HA -0.061 4.276 4.340 -0.006 0.000 0.205 12 Q C 1.129 177.128 176.000 -0.001 0.000 0.970 12 Q CA 0.928 56.717 55.803 -0.023 0.000 0.876 12 Q CB 0.255 28.949 28.738 -0.073 0.000 0.935 12 Q HN 0.195 nan 8.270 nan 0.000 0.455 13 K N -0.424 119.996 120.400 0.032 0.000 2.437 13 K HA 0.110 4.427 4.320 -0.006 0.000 0.198 13 K C 0.504 177.194 176.600 0.149 0.000 1.024 13 K CA 0.502 56.839 56.287 0.083 0.000 1.148 13 K CB 0.806 33.365 32.500 0.099 0.000 0.860 13 K HN 0.286 nan 8.250 nan 0.000 0.515 14 G N 1.550 110.426 108.800 0.127 0.000 2.221 14 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.265 14 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.265 14 G C 0.510 175.493 174.900 0.138 0.000 1.041 14 G CA 0.426 45.596 45.100 0.116 0.000 0.807 14 G HN 0.422 nan 8.290 nan 0.000 0.502 15 A N -1.117 121.819 122.820 0.194 0.000 2.503 15 A HA 0.694 5.010 4.320 -0.006 0.000 0.263 15 A C 0.482 178.143 177.584 0.128 0.000 1.258 15 A CA 0.727 52.856 52.037 0.153 0.000 0.936 15 A CB 0.878 19.985 19.000 0.178 0.000 1.070 15 A HN 1.066 nan 8.150 nan 0.000 0.522 16 V N 1.375 121.379 119.914 0.151 0.000 2.577 16 V HA 0.397 4.514 4.120 -0.006 0.000 0.303 16 V C 0.589 176.762 176.094 0.133 0.000 1.042 16 V CA -0.235 62.157 62.300 0.154 0.000 0.872 16 V CB 1.413 33.369 31.823 0.222 0.000 0.998 16 V HN 0.516 nan 8.190 nan 0.000 0.423 17 T N 2.126 116.744 114.554 0.107 0.000 2.753 17 T HA 0.542 4.888 4.350 -0.006 0.000 0.309 17 T C 0.784 175.552 174.700 0.113 0.000 1.043 17 T CA 0.170 62.325 62.100 0.091 0.000 0.964 17 T CB 0.910 69.816 68.868 0.062 0.000 1.206 17 T HN 0.978 nan 8.240 nan 0.000 0.528 18 G N -0.618 108.238 108.800 0.094 0.000 2.606 18 G HA2 0.457 4.413 3.960 -0.006 0.000 0.252 18 G HA3 0.457 4.413 3.960 -0.006 0.000 0.252 18 G C -0.337 174.610 174.900 0.079 0.000 1.206 18 G CA -0.822 44.339 45.100 0.101 0.000 0.861 18 G HN 0.781 nan 8.290 nan 0.000 0.561 19 V N 1.204 121.160 119.914 0.069 0.000 2.572 19 V HA 0.210 4.327 4.120 -0.006 0.000 0.291 19 V C 0.341 176.437 176.094 0.003 0.000 1.039 19 V CA 0.079 62.376 62.300 -0.006 0.000 1.055 19 V CB 0.991 32.801 31.823 -0.021 0.000 0.969 19 V HN 0.671 nan 8.190 nan 0.000 0.482 20 K N 2.604 122.984 120.400 -0.035 0.000 2.280 20 K HA 0.567 4.883 4.320 -0.006 0.000 0.234 20 K C -0.686 175.813 176.600 -0.168 0.000 1.028 20 K CA -0.736 55.524 56.287 -0.045 0.000 0.882 20 K CB 0.890 33.426 32.500 0.061 0.000 1.194 20 K HN 0.648 nan 8.250 nan 0.000 0.458 21 D N 0.955 121.251 120.400 -0.174 0.000 2.505 21 D HA 0.061 4.697 4.640 -0.006 0.000 0.250 21 D C 0.129 176.249 176.300 -0.300 0.000 1.164 21 D CA -0.297 53.594 54.000 -0.182 0.000 0.870 21 D CB 1.234 42.013 40.800 -0.035 0.000 1.160 21 D HN 0.564 nan 8.370 nan 0.000 0.549 22 Q N 2.987 122.451 119.800 -0.560 0.000 2.369 22 Q HA 0.143 4.479 4.340 -0.006 0.000 0.206 22 Q C 1.095 177.137 176.000 0.071 0.000 0.963 22 Q CA 0.665 56.153 55.803 -0.526 0.000 0.894 22 Q CB -0.002 28.347 28.738 -0.648 0.000 0.965 22 Q HN 0.553 nan 8.270 nan 0.000 0.475 23 G N 1.820 110.624 108.800 0.007 0.000 2.562 23 G HA2 -0.367 3.589 3.960 -0.006 0.000 0.250 23 G HA3 -0.367 3.589 3.960 -0.006 0.000 0.250 23 G C 0.105 175.005 174.900 0.000 0.000 1.269 23 G CA 0.203 45.317 45.100 0.024 0.000 0.919 23 G HN 0.277 nan 8.290 nan 0.000 0.574 24 K N -0.774 119.624 120.400 -0.003 0.000 2.283 24 K HA 0.067 4.383 4.320 -0.006 0.000 0.202 24 K C 1.638 178.255 176.600 0.029 0.000 1.048 24 K CA 0.799 57.078 56.287 -0.013 0.000 0.948 24 K CB -0.223 32.263 32.500 -0.023 0.000 0.742 24 K HN 0.574 nan 8.250 nan 0.000 0.458 25 C N 2.050 121.396 119.300 0.076 0.000 2.648 25 C HA 0.208 4.664 4.460 -0.006 0.000 0.415 25 C C 1.451 176.532 174.990 0.152 0.000 1.366 25 C CA -0.831 58.260 59.018 0.122 0.000 1.756 25 C CB -0.485 27.362 27.740 0.178 0.000 2.549 25 C HN 0.543 nan 8.230 nan 0.000 0.597 26 G N 4.784 113.678 108.800 0.157 0.000 3.284 26 G HA2 0.218 4.175 3.960 -0.006 0.000 0.251 26 G HA3 0.218 4.175 3.960 -0.006 0.000 0.251 26 G C 0.845 175.908 174.900 0.272 0.000 0.913 26 G CA 0.402 45.618 45.100 0.194 0.000 1.947 26 G HN 1.125 nan 8.290 nan 0.000 0.635 27 S N -1.100 114.711 115.700 0.185 0.000 2.583 27 S HA -0.023 4.444 4.470 -0.006 0.000 0.239 27 S C 2.121 176.628 174.600 -0.156 0.000 0.966 27 S CA 0.114 58.283 58.200 -0.051 0.000 0.973 27 S CB -0.895 62.346 63.200 0.068 0.000 0.794 27 S HN 0.706 nan 8.310 nan 0.000 0.463 28 C N 0.971 120.281 119.300 0.016 0.000 2.403 28 C HA -0.093 4.364 4.460 -0.006 0.000 0.277 28 C C 2.705 177.612 174.990 -0.138 0.000 1.248 28 C CA 0.642 59.617 59.018 -0.072 0.000 1.762 28 C CB -2.057 25.598 27.740 -0.141 0.000 2.014 28 C HN 0.893 nan 8.230 nan 0.000 0.486 29 W N 2.549 123.803 121.300 -0.076 0.000 2.342 29 W HA 0.006 4.666 4.660 0.001 0.000 0.297 29 W C 2.219 178.640 176.519 -0.163 0.000 1.213 29 W CA 1.439 58.700 57.345 -0.140 0.000 1.251 29 W CB -1.556 27.822 29.460 -0.136 0.000 1.136 29 W HN 0.488 nan 8.180 nan 0.000 0.526 30 A N 0.712 122.861 122.820 -1.118 0.000 1.897 30 A HA -0.040 4.276 4.320 -0.006 0.000 0.215 30 A C 1.889 179.080 177.584 -0.655 0.000 1.181 30 A CA 1.291 52.692 52.037 -1.061 0.000 0.620 30 A CB -1.333 16.812 19.000 -1.425 0.000 0.821 30 A HN 0.187 nan 8.150 nan 0.000 0.443 31 F N 0.126 119.775 119.950 -0.502 0.000 2.146 31 F HA -0.125 4.398 4.527 -0.007 0.000 0.298 31 F C 2.979 178.614 175.800 -0.274 0.000 1.096 31 F CA 1.552 59.333 58.000 -0.366 0.000 1.275 31 F CB -0.416 38.368 39.000 -0.359 0.000 1.008 31 F HN 0.274 nan 8.300 nan 0.000 0.480 32 S N -0.561 115.074 115.700 -0.109 0.000 2.356 32 S HA -0.200 4.266 4.470 -0.006 0.000 0.223 32 S C 2.160 176.699 174.600 -0.102 0.000 1.032 32 S CA 2.159 60.294 58.200 -0.108 0.000 1.005 32 S CB -0.640 62.482 63.200 -0.130 0.000 0.867 32 S HN 0.379 nan 8.310 nan 0.000 0.449 33 T N 1.789 116.221 114.554 -0.203 0.000 2.684 33 T HA -0.084 4.263 4.350 -0.006 0.000 0.267 33 T C 1.845 176.495 174.700 -0.083 0.000 1.036 33 T CA 1.641 63.578 62.100 -0.272 0.000 1.148 33 T CB -0.644 67.971 68.868 -0.423 0.000 0.863 33 T HN 0.283 nan 8.240 nan 0.000 0.436 34 V N 1.247 121.069 119.914 -0.154 0.000 2.407 34 V HA -0.155 3.961 4.120 -0.006 0.000 0.248 34 V C 2.664 178.735 176.094 -0.039 0.000 1.055 34 V CA 1.238 63.469 62.300 -0.114 0.000 1.049 34 V CB -0.720 30.964 31.823 -0.231 0.000 0.662 34 V HN 0.324 nan 8.190 nan 0.000 0.455 35 V N -0.092 119.806 119.914 -0.026 0.000 2.287 35 V HA -0.275 3.842 4.120 -0.006 0.000 0.248 35 V C 2.545 178.659 176.094 0.034 0.000 1.053 35 V CA 2.494 64.802 62.300 0.014 0.000 1.027 35 V CB -0.815 31.022 31.823 0.025 0.000 0.646 35 V HN 0.573 nan 8.190 nan 0.000 0.447 36 S N -0.302 115.444 115.700 0.077 0.000 2.368 36 S HA -0.146 4.320 4.470 -0.006 0.000 0.225 36 S C 1.968 176.611 174.600 0.071 0.000 1.030 36 S CA 1.479 59.741 58.200 0.103 0.000 0.999 36 S CB -0.178 63.181 63.200 0.265 0.000 0.844 36 S HN 0.390 nan 8.310 nan 0.000 0.459 37 V N 1.859 121.842 119.914 0.116 0.000 2.453 37 V HA -0.121 3.995 4.120 -0.006 0.000 0.247 37 V C 2.267 178.365 176.094 0.007 0.000 1.048 37 V CA 1.456 63.798 62.300 0.070 0.000 1.049 37 V CB -0.632 31.251 31.823 0.100 0.000 0.672 37 V HN 0.473 nan 8.190 nan 0.000 0.457 38 E N 0.460 120.661 120.200 0.002 0.000 2.110 38 E HA -0.156 4.190 4.350 -0.006 0.000 0.193 38 E C 2.305 178.891 176.600 -0.023 0.000 0.988 38 E CA 1.257 57.653 56.400 -0.006 0.000 0.804 38 E CB -0.441 29.260 29.700 0.002 0.000 0.745 38 E HN 0.652 nan 8.360 nan 0.000 0.458 39 G N 1.439 110.211 108.800 -0.047 0.000 2.433 39 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.216 39 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.216 39 G C 1.569 176.356 174.900 -0.189 0.000 1.186 39 G CA 0.493 45.517 45.100 -0.126 0.000 0.779 39 G HN 0.168 nan 8.290 nan 0.000 0.543 40 I N 1.406 121.878 120.570 -0.163 0.000 2.493 40 I HA -0.090 4.077 4.170 -0.006 0.000 0.254 40 I C 2.180 178.239 176.117 -0.097 0.000 1.160 40 I CA 0.988 62.190 61.300 -0.163 0.000 1.445 40 I CB -0.326 37.597 38.000 -0.128 0.000 1.086 40 I HN 0.259 nan 8.210 nan 0.000 0.433 41 N N 0.614 119.279 118.700 -0.058 0.000 2.216 41 N HA -0.138 4.598 4.740 -0.006 0.000 0.183 41 N C 1.883 177.400 175.510 0.010 0.000 1.017 41 N CA 1.266 54.307 53.050 -0.015 0.000 0.861 41 N CB 0.088 38.573 38.487 -0.003 0.000 0.986 41 N HN 0.424 nan 8.380 nan 0.000 0.428 42 A N 1.404 124.219 122.820 -0.009 0.000 1.898 42 A HA -0.008 4.309 4.320 -0.006 0.000 0.216 42 A C 2.272 179.867 177.584 0.018 0.000 1.181 42 A CA 0.681 52.728 52.037 0.016 0.000 0.620 42 A CB -0.523 18.489 19.000 0.020 0.000 0.819 42 A HN 0.323 nan 8.150 nan 0.000 0.442 43 I N -0.973 119.573 120.570 -0.041 0.000 2.315 43 I HA -0.211 3.955 4.170 -0.006 0.000 0.248 43 I C 2.598 178.727 176.117 0.020 0.000 1.117 43 I CA 0.976 62.255 61.300 -0.035 0.000 1.404 43 I CB -0.227 37.651 38.000 -0.204 0.000 1.071 43 I HN 0.211 nan 8.210 nan 0.000 0.419 44 R N 0.129 120.645 120.500 0.026 0.000 2.161 44 R HA -0.009 4.328 4.340 -0.006 0.000 0.213 44 R C 2.122 178.518 176.300 0.160 0.000 1.055 44 R CA 1.740 57.898 56.100 0.096 0.000 0.996 44 R CB -0.486 29.866 30.300 0.088 0.000 0.901 44 R HN 0.472 nan 8.270 nan 0.000 0.456 45 T N -4.824 109.810 114.554 0.132 0.000 2.969 45 T HA 0.213 4.560 4.350 -0.006 0.000 0.250 45 T C 1.351 176.092 174.700 0.068 0.000 1.021 45 T CA 0.731 62.901 62.100 0.117 0.000 1.003 45 T CB 0.844 69.797 68.868 0.140 0.000 1.040 45 T HN 0.292 nan 8.240 nan 0.000 0.492 46 G N 1.037 109.876 108.800 0.065 0.000 2.179 46 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.260 46 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.260 46 G C 0.154 175.084 174.900 0.051 0.000 0.977 46 G CA 0.312 45.447 45.100 0.057 0.000 0.641 46 G HN 1.091 nan 8.290 nan 0.000 0.533 47 S N -0.125 115.606 115.700 0.051 0.000 2.474 47 S HA 0.657 5.123 4.470 -0.006 0.000 0.321 47 S C -0.173 174.453 174.600 0.043 0.000 1.080 47 S CA -0.673 57.554 58.200 0.045 0.000 1.106 47 S CB 1.065 64.291 63.200 0.043 0.000 0.984 47 S HN 1.083 nan 8.310 nan 0.000 0.464 48 L N 7.425 128.673 121.223 0.043 0.000 2.283 48 L HA 0.581 4.917 4.340 -0.006 0.000 0.287 48 L C -1.062 175.828 176.870 0.034 0.000 1.073 48 L CA 0.131 54.996 54.840 0.041 0.000 0.822 48 L CB 0.714 42.804 42.059 0.051 0.000 1.186 48 L HN 0.499 nan 8.230 nan 0.000 0.436 49 V N 3.738 123.668 119.914 0.027 0.000 2.540 49 V HA 0.482 4.598 4.120 -0.006 0.000 0.302 49 V C 0.216 176.318 176.094 0.013 0.000 1.035 49 V CA -0.729 61.583 62.300 0.021 0.000 0.873 49 V CB 1.787 33.620 31.823 0.016 0.000 0.992 49 V HN 0.771 nan 8.190 nan 0.000 0.428 50 S N 5.443 121.152 115.700 0.014 0.000 2.499 50 S HA 0.589 5.056 4.470 -0.006 0.000 0.275 50 S C -0.165 174.429 174.600 -0.009 0.000 1.257 50 S CA -0.352 57.851 58.200 0.005 0.000 1.050 50 S CB 0.247 63.455 63.200 0.014 0.000 0.937 50 S HN 0.469 nan 8.310 nan 0.000 0.490 51 L N 1.755 122.958 121.223 -0.033 0.000 2.365 51 L HA 0.522 4.859 4.340 -0.006 0.000 0.267 51 L C 0.707 177.531 176.870 -0.075 0.000 1.033 51 L CA -0.758 54.055 54.840 -0.046 0.000 0.802 51 L CB 1.185 43.213 42.059 -0.052 0.000 1.267 51 L HN 0.504 nan 8.230 nan 0.000 0.457 52 S N -0.204 115.463 115.700 -0.054 0.000 2.411 52 S HA 0.129 4.595 4.470 -0.006 0.000 0.304 52 S C 0.604 175.121 174.600 -0.138 0.000 1.098 52 S CA -0.523 57.651 58.200 -0.042 0.000 1.068 52 S CB 0.338 63.590 63.200 0.087 0.000 1.032 52 S HN 0.592 nan 8.310 nan 0.000 0.511 53 E N 2.959 122.970 120.200 -0.315 0.000 2.208 53 E HA -0.097 4.249 4.350 -0.006 0.000 0.193 53 E C 1.836 178.272 176.600 -0.272 0.000 0.988 53 E CA 0.636 56.715 56.400 -0.535 0.000 0.828 53 E CB -0.026 28.930 29.700 -1.241 0.000 0.763 53 E HN 0.678 nan 8.360 nan 0.000 0.478 54 Q N 0.924 120.715 119.800 -0.016 0.000 2.124 54 Q HA -0.183 4.154 4.340 -0.006 0.000 0.202 54 Q C 1.900 178.037 176.000 0.228 0.000 0.977 54 Q CA 1.625 57.514 55.803 0.144 0.000 0.850 54 Q CB -0.032 28.779 28.738 0.123 0.000 0.901 54 Q HN 0.399 nan 8.270 nan 0.000 0.429 55 E N -0.535 119.797 120.200 0.220 0.000 2.077 55 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 55 E C 1.812 178.354 176.600 -0.097 0.000 0.989 55 E CA 1.140 57.551 56.400 0.017 0.000 0.800 55 E CB -0.140 29.496 29.700 -0.108 0.000 0.746 55 E HN 0.446 nan 8.360 nan 0.000 0.452 56 L N 0.561 121.693 121.223 -0.151 0.000 2.046 56 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 56 L C 2.585 179.426 176.870 -0.049 0.000 1.077 56 L CA 0.988 55.696 54.840 -0.221 0.000 0.747 56 L CB -0.389 41.506 42.059 -0.273 0.000 0.896 56 L HN 0.248 nan 8.230 nan 0.000 0.432 57 I N -0.115 120.422 120.570 -0.055 0.000 2.179 57 I HA -0.298 3.868 4.170 -0.006 0.000 0.242 57 I C 2.017 178.200 176.117 0.111 0.000 1.088 57 I CA 1.348 62.710 61.300 0.103 0.000 1.357 57 I CB -0.336 37.696 38.000 0.054 0.000 1.051 57 I HN 0.282 nan 8.210 nan 0.000 0.409 58 D N -0.006 120.442 120.400 0.080 0.000 2.183 58 D HA -0.060 4.576 4.640 -0.006 0.000 0.205 58 D C 2.131 178.440 176.300 0.015 0.000 0.962 58 D CA 1.140 55.188 54.000 0.080 0.000 0.849 58 D CB -0.133 40.774 40.800 0.178 0.000 0.978 58 D HN 0.390 nan 8.370 nan 0.000 0.488 59 C N 0.136 119.390 119.300 -0.076 0.000 2.558 59 C HA 0.106 4.562 4.460 -0.006 0.000 0.288 59 C C 1.077 175.882 174.990 -0.307 0.000 1.338 59 C CA -0.705 58.229 59.018 -0.140 0.000 1.760 59 C CB -0.223 27.459 27.740 -0.097 0.000 2.159 59 C HN 0.130 nan 8.230 nan 0.000 0.518 60 D N 2.011 122.101 120.400 -0.516 0.000 2.517 60 D HA 0.121 4.757 4.640 -0.006 0.000 0.220 60 D C 1.143 177.348 176.300 -0.159 0.000 1.158 60 D CA 0.332 54.049 54.000 -0.472 0.000 0.992 60 D CB 0.280 40.773 40.800 -0.510 0.000 1.058 60 D HN 0.529 nan 8.370 nan 0.000 0.516 61 T N -0.993 113.506 114.554 -0.092 0.000 3.044 61 T HA 0.342 4.688 4.350 -0.006 0.000 0.260 61 T C 1.749 176.414 174.700 -0.058 0.000 1.019 61 T CA 0.254 62.315 62.100 -0.064 0.000 0.921 61 T CB 0.490 69.342 68.868 -0.027 0.000 1.053 61 T HN 0.124 nan 8.240 nan 0.000 0.533 62 A N 2.552 125.350 122.820 -0.038 0.000 1.883 62 A HA -0.067 4.249 4.320 -0.006 0.000 0.217 62 A C 2.090 179.637 177.584 -0.061 0.000 1.186 62 A CA 1.815 53.836 52.037 -0.027 0.000 0.624 62 A CB -0.368 18.636 19.000 0.005 0.000 0.822 62 A HN 0.540 nan 8.150 nan 0.000 0.444 63 D N -2.195 118.144 120.400 -0.102 0.000 2.403 63 D HA 0.059 4.696 4.640 -0.006 0.000 0.280 63 D C -0.288 175.876 176.300 -0.228 0.000 1.091 63 D CA -0.217 53.702 54.000 -0.135 0.000 0.884 63 D CB -0.146 40.583 40.800 -0.118 0.000 1.427 63 D HN 0.237 nan 8.370 nan 0.000 0.504 64 N N 1.545 120.049 118.700 -0.326 0.000 2.503 64 N HA 0.092 4.829 4.740 -0.006 0.000 0.267 64 N C -0.431 174.847 175.510 -0.385 0.000 1.214 64 N CA 0.343 53.045 53.050 -0.580 0.000 0.959 64 N CB 1.186 39.059 38.487 -1.023 0.000 1.142 64 N HN -0.055 nan 8.380 nan 0.000 0.455 65 D N 0.102 120.275 120.400 -0.378 0.000 2.943 65 D HA 0.323 4.959 4.640 -0.006 0.000 0.347 65 D C 1.009 177.318 176.300 0.015 0.000 1.305 65 D CA -0.231 53.684 54.000 -0.141 0.000 0.870 65 D CB -0.317 40.412 40.800 -0.118 0.000 1.081 65 D HN 0.690 nan 8.370 nan 0.000 0.492 66 G N 0.502 109.397 108.800 0.159 0.000 2.684 66 G HA2 -0.443 3.514 3.960 -0.006 0.000 0.332 66 G HA3 -0.443 3.514 3.960 -0.006 0.000 0.332 66 G C 1.546 176.684 174.900 0.397 0.000 1.306 66 G CA 0.570 45.872 45.100 0.337 0.000 1.002 66 G HN 0.511 nan 8.290 nan 0.000 0.545 67 C N 0.818 120.257 119.300 0.231 0.000 2.449 67 C HA 0.133 4.589 4.460 -0.006 0.000 0.283 67 C C 2.620 177.716 174.990 0.176 0.000 1.453 67 C CA 1.444 60.582 59.018 0.200 0.000 1.779 67 C CB -1.222 26.587 27.740 0.114 0.000 1.779 67 C HN 0.616 nan 8.230 nan 0.000 0.546 68 Q N 0.147 120.032 119.800 0.142 0.000 2.360 68 Q HA 0.337 4.673 4.340 -0.006 0.000 0.202 68 Q C 0.942 176.987 176.000 0.075 0.000 0.915 68 Q CA 0.531 56.384 55.803 0.083 0.000 0.943 68 Q CB 0.381 29.138 28.738 0.033 0.000 1.064 68 Q HN 0.731 nan 8.270 nan 0.000 0.511 69 G N -1.095 107.789 108.800 0.140 0.000 2.357 69 G HA2 0.306 4.263 3.960 -0.006 0.000 0.643 69 G HA3 0.306 4.263 3.960 -0.006 0.000 0.643 69 G C -0.731 173.865 174.900 -0.507 0.000 1.358 69 G CA -0.738 44.378 45.100 0.026 0.000 0.986 69 G HN 0.330 nan 8.290 nan 0.000 0.620 70 G N -1.662 106.648 108.800 -0.817 0.000 2.340 70 G HA2 0.668 4.625 3.960 -0.006 0.000 0.299 70 G HA3 0.668 4.625 3.960 -0.006 0.000 0.299 70 G C -2.363 172.156 174.900 -0.634 0.000 1.291 70 G CA -0.448 43.836 45.100 -1.360 0.000 0.841 70 G HN 1.407 nan 8.290 nan 0.000 0.500 71 L N 0.070 120.981 121.223 -0.520 0.000 2.408 71 L HA 0.610 4.946 4.340 -0.006 0.000 0.268 71 L C 1.228 178.014 176.870 -0.139 0.000 0.986 71 L CA -0.740 53.975 54.840 -0.209 0.000 0.820 71 L CB 1.895 43.837 42.059 -0.195 0.000 1.303 71 L HN 0.658 nan 8.230 nan 0.000 0.411 72 M N 0.905 120.430 119.600 -0.125 0.000 2.159 72 M HA -0.135 4.342 4.480 -0.006 0.000 0.263 72 M C 1.539 177.516 176.300 -0.539 0.000 1.063 72 M CA 1.383 56.477 55.300 -0.345 0.000 1.110 72 M CB -0.503 31.889 32.600 -0.347 0.000 1.374 72 M HN 0.723 nan 8.290 nan 0.000 0.411 73 D N -0.562 119.671 120.400 -0.278 0.000 2.178 73 D HA -0.176 4.461 4.640 -0.006 0.000 0.202 73 D C 1.380 177.538 176.300 -0.236 0.000 0.974 73 D CA 1.187 55.002 54.000 -0.308 0.000 0.841 73 D CB -0.820 39.870 40.800 -0.185 0.000 0.953 73 D HN 0.311 nan 8.370 nan 0.000 0.478 74 N N 1.156 119.760 118.700 -0.161 0.000 2.188 74 N HA -0.041 4.695 4.740 -0.006 0.000 0.184 74 N C 1.929 177.416 175.510 -0.039 0.000 1.018 74 N CA 1.574 54.570 53.050 -0.090 0.000 0.858 74 N CB -0.378 38.017 38.487 -0.154 0.000 0.989 74 N HN 0.374 nan 8.380 nan 0.000 0.426 75 A N 0.469 123.229 122.820 -0.100 0.000 1.898 75 A HA -0.049 4.267 4.320 -0.006 0.000 0.216 75 A C 1.863 179.475 177.584 0.046 0.000 1.181 75 A CA 0.836 52.869 52.037 -0.007 0.000 0.620 75 A CB -0.736 18.239 19.000 -0.041 0.000 0.819 75 A HN 0.116 nan 8.150 nan 0.000 0.442 76 F N 0.159 120.103 119.950 -0.010 0.000 2.134 76 F HA -0.116 4.406 4.527 -0.008 0.000 0.299 76 F C 2.324 178.172 175.800 0.079 0.000 1.097 76 F CA 1.573 59.569 58.000 -0.008 0.000 1.264 76 F CB -0.809 38.090 39.000 -0.167 0.000 1.001 76 F HN 0.301 nan 8.300 nan 0.000 0.479 77 E N -0.435 119.928 120.200 0.272 0.000 2.077 77 E HA -0.269 4.077 4.350 -0.006 0.000 0.193 77 E C 2.164 178.858 176.600 0.158 0.000 0.989 77 E CA 1.369 57.900 56.400 0.220 0.000 0.800 77 E CB -0.746 29.062 29.700 0.180 0.000 0.746 77 E HN 0.490 nan 8.360 nan 0.000 0.452 78 Y N 0.535 120.874 120.300 0.066 0.000 2.145 78 Y HA -0.168 4.377 4.550 -0.008 0.000 0.286 78 Y C 1.938 177.869 175.900 0.052 0.000 1.145 78 Y CA 2.074 60.201 58.100 0.045 0.000 1.148 78 Y CB -0.269 38.211 38.460 0.034 0.000 0.981 78 Y HN 0.058 nan 8.280 nan 0.000 0.507 79 I N 0.637 121.248 120.570 0.068 0.000 2.226 79 I HA -0.315 3.852 4.170 -0.006 0.000 0.245 79 I C 2.610 178.689 176.117 -0.063 0.000 1.100 79 I CA 1.856 63.143 61.300 -0.022 0.000 1.374 79 I CB -0.519 37.573 38.000 0.153 0.000 1.057 79 I HN 0.229 nan 8.210 nan 0.000 0.413 80 K N 1.198 121.607 120.400 0.015 0.000 2.026 80 K HA -0.179 4.137 4.320 -0.006 0.000 0.208 80 K C 1.546 178.120 176.600 -0.043 0.000 1.048 80 K CA 1.692 57.985 56.287 0.011 0.000 0.929 80 K CB -0.012 32.517 32.500 0.047 0.000 0.713 80 K HN 0.310 nan 8.250 nan 0.000 0.439 81 N N 0.802 119.450 118.700 -0.086 0.000 2.412 81 N HA -0.031 4.706 4.740 -0.006 0.000 0.184 81 N C -0.211 175.193 175.510 -0.176 0.000 1.101 81 N CA 0.541 53.529 53.050 -0.103 0.000 0.881 81 N CB 0.282 38.730 38.487 -0.065 0.000 0.969 81 N HN 0.251 nan 8.380 nan 0.000 0.459 82 N N -0.348 118.159 118.700 -0.322 0.000 2.480 82 N HA 0.254 4.991 4.740 -0.006 0.000 0.281 82 N C 0.317 175.696 175.510 -0.220 0.000 1.381 82 N CA 0.024 52.859 53.050 -0.359 0.000 0.903 82 N CB 0.956 38.994 38.487 -0.749 0.000 1.274 82 N HN 0.069 nan 8.380 nan 0.000 0.505 83 G N 0.035 108.791 108.800 -0.074 0.000 2.198 83 G HA2 0.035 3.991 3.960 -0.006 0.000 0.257 83 G HA3 0.035 3.991 3.960 -0.006 0.000 0.257 83 G C 0.649 175.558 174.900 0.015 0.000 1.042 83 G CA 0.385 45.535 45.100 0.083 0.000 0.791 83 G HN 0.847 nan 8.290 nan 0.000 0.502 84 G N -1.510 107.263 108.800 -0.045 0.000 2.681 84 G HA2 0.066 4.022 3.960 -0.006 0.000 0.220 84 G HA3 0.066 4.022 3.960 -0.006 0.000 0.220 84 G C -0.346 174.472 174.900 -0.136 0.000 1.353 84 G CA -0.218 44.765 45.100 -0.195 0.000 0.872 84 G HN 1.318 nan 8.290 nan 0.000 0.557 85 L N 0.173 121.321 121.223 -0.126 0.000 2.346 85 L HA 0.697 5.033 4.340 -0.006 0.000 0.276 85 L C 0.725 177.547 176.870 -0.079 0.000 1.006 85 L CA -1.012 53.799 54.840 -0.048 0.000 0.817 85 L CB 1.577 43.628 42.059 -0.013 0.000 1.272 85 L HN 0.744 nan 8.230 nan 0.000 0.421 86 I N 1.827 122.362 120.570 -0.059 0.000 2.945 86 I HA 0.147 4.313 4.170 -0.006 0.000 0.292 86 I C 0.622 176.728 176.117 -0.018 0.000 1.093 86 I CA -0.124 61.146 61.300 -0.050 0.000 1.336 86 I CB 1.751 39.715 38.000 -0.061 0.000 1.435 86 I HN 0.704 nan 8.210 nan 0.000 0.593 87 T N 1.261 115.815 114.554 -0.000 0.000 2.860 87 T HA 0.088 4.435 4.350 -0.006 0.000 0.299 87 T C 0.828 175.552 174.700 0.040 0.000 1.045 87 T CA -0.370 61.737 62.100 0.013 0.000 1.071 87 T CB 1.350 70.228 68.868 0.017 0.000 0.985 87 T HN 0.712 nan 8.240 nan 0.000 0.537 88 E N 1.678 121.894 120.200 0.027 0.000 2.058 88 E HA -0.115 4.231 4.350 -0.006 0.000 0.194 88 E C 2.309 178.942 176.600 0.055 0.000 0.997 88 E CA 1.940 58.362 56.400 0.037 0.000 0.801 88 E CB -1.014 28.697 29.700 0.018 0.000 0.746 88 E HN 0.834 nan 8.360 nan 0.000 0.450 89 A N 0.705 123.551 122.820 0.044 0.000 1.948 89 A HA -0.127 4.190 4.320 -0.006 0.000 0.220 89 A C 2.436 180.053 177.584 0.056 0.000 1.177 89 A CA 2.360 54.423 52.037 0.042 0.000 0.636 89 A CB -1.045 17.976 19.000 0.034 0.000 0.815 89 A HN 0.420 nan 8.150 nan 0.000 0.449 90 A N -3.279 119.587 122.820 0.075 0.000 2.014 90 A HA 0.154 4.470 4.320 -0.006 0.000 0.218 90 A C 0.990 178.692 177.584 0.197 0.000 1.163 90 A CA 1.181 53.281 52.037 0.105 0.000 0.652 90 A CB -0.207 18.844 19.000 0.085 0.000 0.808 90 A HN 0.655 nan 8.150 nan 0.000 0.449 91 Y N 0.436 120.736 120.300 0.001 0.000 2.516 91 Y HA 0.262 4.809 4.550 -0.006 0.000 0.329 91 Y C -2.657 173.248 175.900 0.008 0.000 1.095 91 Y CA -2.556 55.545 58.100 0.002 0.000 1.213 91 Y CB 1.449 39.907 38.460 -0.003 0.000 1.109 91 Y HN 0.129 nan 8.280 nan 0.000 0.630 92 P HA -0.129 nan 4.420 nan 0.000 0.267 92 P C -0.624 176.665 177.300 -0.020 0.000 1.200 92 P CA 0.281 63.373 63.100 -0.013 0.000 0.772 92 P CB 0.956 32.644 31.700 -0.020 0.000 0.855 93 Y N 3.001 123.257 120.300 -0.073 0.000 2.526 93 Y HA 0.021 4.567 4.550 -0.007 0.000 0.330 93 Y C 1.367 177.236 175.900 -0.051 0.000 1.156 93 Y CA 0.282 58.348 58.100 -0.056 0.000 1.419 93 Y CB 0.497 38.973 38.460 0.027 0.000 1.250 93 Y HN 0.266 nan 8.280 nan 0.000 0.540 94 R N 3.943 124.091 120.500 -0.587 0.000 2.404 94 R HA 0.395 4.732 4.340 -0.006 0.000 0.237 94 R C 0.766 176.666 176.300 -0.667 0.000 0.907 94 R CA 0.558 56.363 56.100 -0.491 0.000 1.063 94 R CB 0.094 30.208 30.300 -0.310 0.000 1.134 94 R HN 0.796 nan 8.270 nan 0.000 0.529 95 A N -0.518 121.493 122.820 -1.348 0.000 2.860 95 A HA -0.034 4.282 4.320 -0.006 0.000 0.267 95 A C 0.221 177.624 177.584 -0.301 0.000 1.421 95 A CA 1.005 52.550 52.037 -0.820 0.000 0.831 95 A CB -1.839 16.918 19.000 -0.405 0.000 1.041 95 A HN 0.440 nan 8.150 nan 0.000 0.623 96 A N -1.524 121.139 122.820 -0.261 0.000 2.594 96 A HA 0.736 5.053 4.320 -0.006 0.000 0.296 96 A C -0.320 177.217 177.584 -0.078 0.000 1.061 96 A CA 0.174 52.143 52.037 -0.114 0.000 0.689 96 A CB 0.705 19.640 19.000 -0.108 0.000 1.280 96 A HN 1.300 nan 8.150 nan 0.000 0.406 97 R N 0.774 121.264 120.500 -0.017 0.000 2.340 97 R HA 0.552 4.889 4.340 -0.006 0.000 0.300 97 R C 0.421 176.719 176.300 -0.003 0.000 1.069 97 R CA 0.855 56.961 56.100 0.010 0.000 0.984 97 R CB 0.924 31.251 30.300 0.045 0.000 1.003 97 R HN 1.135 nan 8.270 nan 0.000 0.459 98 G N 1.078 109.882 108.800 0.008 0.000 2.949 98 G HA2 0.270 4.226 3.960 -0.006 0.000 0.285 98 G HA3 0.270 4.226 3.960 -0.006 0.000 0.285 98 G C -1.091 173.836 174.900 0.045 0.000 1.395 98 G CA -0.681 44.424 45.100 0.008 0.000 0.901 98 G HN 0.541 nan 8.290 nan 0.000 0.519 99 T N -0.049 114.533 114.554 0.046 0.000 2.928 99 T HA 0.139 4.485 4.350 -0.006 0.000 0.305 99 T C 0.656 175.425 174.700 0.115 0.000 1.035 99 T CA 0.127 62.264 62.100 0.063 0.000 1.145 99 T CB 0.601 69.499 68.868 0.049 0.000 0.963 99 T HN 0.722 nan 8.240 nan 0.000 0.545 100 C N 4.983 124.340 119.300 0.095 0.000 2.667 100 C HA 0.181 4.638 4.460 -0.006 0.000 0.392 100 C C 0.878 175.922 174.990 0.090 0.000 1.332 100 C CA -0.479 58.598 59.018 0.097 0.000 1.594 100 C CB -2.334 25.432 27.740 0.042 0.000 2.345 100 C HN 0.899 nan 8.230 nan 0.000 0.594 101 N N 2.997 121.795 118.700 0.163 0.000 2.480 101 N HA 0.105 4.841 4.740 -0.006 0.000 0.281 101 N C 1.230 176.758 175.510 0.029 0.000 1.381 101 N CA -0.127 53.009 53.050 0.142 0.000 0.903 101 N CB 0.911 39.538 38.487 0.233 0.000 1.274 101 N HN 0.710 nan 8.380 nan 0.000 0.505 102 V N -2.416 117.346 119.914 -0.254 0.000 2.626 102 V HA -0.026 4.091 4.120 -0.006 0.000 0.252 102 V C 2.161 178.185 176.094 -0.118 0.000 1.067 102 V CA 1.568 63.651 62.300 -0.361 0.000 1.081 102 V CB -0.730 30.839 31.823 -0.423 0.000 0.686 102 V HN 0.250 nan 8.190 nan 0.000 0.468 103 A N 2.644 125.429 122.820 -0.057 0.000 1.851 103 A HA -0.232 4.084 4.320 -0.006 0.000 0.216 103 A C 2.488 180.073 177.584 0.003 0.000 1.195 103 A CA 2.546 54.572 52.037 -0.019 0.000 0.622 103 A CB -0.663 18.334 19.000 -0.004 0.000 0.831 103 A HN 0.772 nan 8.150 nan 0.000 0.444 104 R N -0.560 119.953 120.500 0.022 0.000 2.148 104 R HA 0.189 4.525 4.340 -0.006 0.000 0.223 104 R C 2.068 178.396 176.300 0.047 0.000 1.088 104 R CA 1.330 57.450 56.100 0.034 0.000 0.985 104 R CB -0.559 29.767 30.300 0.043 0.000 0.880 104 R HN 0.310 nan 8.270 nan 0.000 0.451 105 A N 1.593 124.452 122.820 0.066 0.000 1.933 105 A HA 0.023 4.340 4.320 -0.006 0.000 0.218 105 A C 2.413 180.029 177.584 0.053 0.000 1.175 105 A CA 1.442 53.538 52.037 0.097 0.000 0.628 105 A CB -0.599 18.517 19.000 0.193 0.000 0.814 105 A HN 0.539 nan 8.150 nan 0.000 0.444 106 A N -1.193 121.638 122.820 0.019 0.000 2.167 106 A HA 0.019 4.335 4.320 -0.006 0.000 0.214 106 A C 1.968 179.562 177.584 0.016 0.000 1.151 106 A CA 1.609 53.651 52.037 0.009 0.000 0.735 106 A CB -0.335 18.659 19.000 -0.010 0.000 0.802 106 A HN 0.528 nan 8.150 nan 0.000 0.467 107 Q N 1.176 120.988 119.800 0.020 0.000 2.030 107 Q HA -0.159 4.178 4.340 -0.006 0.000 0.204 107 Q C 1.329 177.342 176.000 0.021 0.000 0.986 107 Q CA 2.363 58.178 55.803 0.019 0.000 0.843 107 Q CB -0.219 28.532 28.738 0.022 0.000 0.904 107 Q HN 0.637 nan 8.270 nan 0.000 0.420 108 N N -1.186 117.530 118.700 0.025 0.000 2.325 108 N HA 0.097 4.833 4.740 -0.006 0.000 0.182 108 N C -0.543 174.982 175.510 0.025 0.000 1.088 108 N CA 0.303 53.367 53.050 0.024 0.000 0.879 108 N CB 0.837 39.339 38.487 0.026 0.000 0.983 108 N HN -0.070 nan 8.380 nan 0.000 0.471 109 S N 1.515 117.232 115.700 0.028 0.000 2.524 109 S HA 0.249 4.716 4.470 -0.006 0.000 0.227 109 S C -2.044 172.568 174.600 0.020 0.000 1.304 109 S CA -0.796 57.421 58.200 0.028 0.000 1.185 109 S CB 2.380 65.603 63.200 0.038 0.000 1.104 109 S HN 0.100 nan 8.310 nan 0.000 0.475 110 P HA 0.074 nan 4.420 nan 0.000 0.240 110 P C 0.146 177.449 177.300 0.004 0.000 1.190 110 P CA 0.184 63.290 63.100 0.010 0.000 0.781 110 P CB 0.092 31.802 31.700 0.016 0.000 0.931 111 V N 2.791 122.708 119.914 0.005 0.000 2.493 111 V HA 0.084 4.200 4.120 -0.006 0.000 0.292 111 V C 0.906 176.980 176.094 -0.032 0.000 1.016 111 V CA 0.359 62.657 62.300 -0.003 0.000 1.097 111 V CB 0.479 32.306 31.823 0.007 0.000 0.947 111 V HN 0.068 nan 8.190 nan 0.000 0.479 112 V N 3.697 123.571 119.914 -0.067 0.000 3.114 112 V HA 0.817 4.933 4.120 -0.006 0.000 0.308 112 V C -0.791 175.177 176.094 -0.210 0.000 1.168 112 V CA -0.779 61.429 62.300 -0.153 0.000 1.015 112 V CB 2.395 34.076 31.823 -0.236 0.000 1.050 112 V HN 0.384 nan 8.190 nan 0.000 0.433 113 V N 3.328 123.101 119.914 -0.235 0.000 2.448 113 V HA 0.576 4.692 4.120 -0.006 0.000 0.295 113 V C -0.441 175.491 176.094 -0.270 0.000 1.025 113 V CA -0.355 61.836 62.300 -0.181 0.000 0.859 113 V CB 1.217 32.997 31.823 -0.072 0.000 0.988 113 V HN 1.013 nan 8.190 nan 0.000 0.431 114 H N 4.966 124.013 119.070 -0.038 0.000 2.502 114 H HA 0.709 5.261 4.556 -0.007 0.000 0.338 114 H C -0.233 175.036 175.328 -0.099 0.000 1.155 114 H CA -0.283 55.726 56.048 -0.065 0.000 1.237 114 H CB 2.430 32.149 29.762 -0.072 0.000 1.534 114 H HN 0.710 nan 8.280 nan 0.000 0.523 115 I N -1.624 118.978 120.570 0.053 0.000 2.865 115 I HA 0.299 4.466 4.170 -0.006 0.000 0.302 115 I C -0.158 175.941 176.117 -0.031 0.000 1.140 115 I CA -0.873 60.414 61.300 -0.023 0.000 1.021 115 I CB 2.591 40.586 38.000 -0.008 0.000 1.233 115 I HN 0.247 nan 8.210 nan 0.000 0.427 116 D N 2.846 123.204 120.400 -0.070 0.000 2.323 116 D HA 0.301 4.937 4.640 -0.006 0.000 0.209 116 D C 0.894 177.158 176.300 -0.059 0.000 0.973 116 D CA 1.269 55.228 54.000 -0.069 0.000 0.874 116 D CB 0.815 41.565 40.800 -0.083 0.000 0.930 116 D HN 0.940 nan 8.370 nan 0.000 0.521 117 G N -0.342 108.423 108.800 -0.059 0.000 2.398 117 G HA2 0.249 4.206 3.960 -0.006 0.000 0.251 117 G HA3 0.249 4.206 3.960 -0.006 0.000 0.251 117 G C -1.608 173.238 174.900 -0.090 0.000 1.277 117 G CA -0.466 44.604 45.100 -0.051 0.000 0.927 117 G HN 0.404 nan 8.290 nan 0.000 0.477 118 H N -1.548 117.388 119.070 -0.224 0.000 3.008 118 H HA 0.855 5.406 4.556 -0.009 0.000 0.354 118 H C -0.860 174.238 175.328 -0.383 0.000 1.252 118 H CA -0.850 54.953 56.048 -0.409 0.000 1.117 118 H CB 2.059 31.528 29.762 -0.487 0.000 1.857 118 H HN 0.687 nan 8.280 nan 0.000 0.547 119 Q N 1.133 120.605 119.800 -0.547 0.000 2.347 119 Q HA 0.352 4.688 4.340 -0.006 0.000 0.271 119 Q C -1.703 173.976 176.000 -0.536 0.000 1.064 119 Q CA -0.692 54.750 55.803 -0.602 0.000 0.800 119 Q CB 2.000 30.294 28.738 -0.740 0.000 1.304 119 Q HN 0.703 nan 8.270 nan 0.000 0.438 120 D N 1.942 122.210 120.400 -0.219 0.000 2.210 120 D HA 0.287 4.923 4.640 -0.006 0.000 0.249 120 D C -0.570 175.711 176.300 -0.030 0.000 1.078 120 D CA -0.249 53.706 54.000 -0.074 0.000 0.875 120 D CB 1.571 42.375 40.800 0.006 0.000 1.175 120 D HN 0.350 nan 8.370 nan 0.000 0.440 121 V N 4.097 124.046 119.914 0.058 0.000 2.555 121 V HA 0.152 4.269 4.120 -0.006 0.000 0.286 121 V C -1.900 174.234 176.094 0.067 0.000 1.044 121 V CA -1.366 61.008 62.300 0.124 0.000 1.026 121 V CB 0.859 32.767 31.823 0.142 0.000 0.981 121 V HN 0.432 nan 8.190 nan 0.000 0.480 122 P HA 0.023 nan 4.420 nan 0.000 0.260 122 P C -0.096 177.227 177.300 0.039 0.000 1.172 122 P CA 0.270 63.396 63.100 0.043 0.000 0.760 122 P CB 0.270 31.997 31.700 0.045 0.000 0.773 123 A N 4.526 127.364 122.820 0.030 0.000 2.580 123 A HA -0.056 4.260 4.320 -0.006 0.000 0.244 123 A C 1.087 178.689 177.584 0.031 0.000 1.045 123 A CA 0.354 52.407 52.037 0.026 0.000 0.761 123 A CB -0.748 18.264 19.000 0.021 0.000 0.962 123 A HN 0.758 nan 8.150 nan 0.000 0.512 124 N N -0.380 118.339 118.700 0.031 0.000 2.828 124 N HA -0.156 4.580 4.740 -0.006 0.000 0.248 124 N C 0.149 175.690 175.510 0.052 0.000 1.044 124 N CA 1.565 54.638 53.050 0.039 0.000 0.851 124 N CB -1.526 36.984 38.487 0.037 0.000 1.136 124 N HN 0.773 nan 8.380 nan 0.000 0.572 125 S N 0.269 116.001 115.700 0.053 0.000 2.464 125 S HA 0.236 4.703 4.470 -0.006 0.000 0.313 125 S C 1.159 175.815 174.600 0.095 0.000 1.078 125 S CA -0.503 57.737 58.200 0.068 0.000 1.096 125 S CB 0.562 63.798 63.200 0.061 0.000 1.032 125 S HN 0.120 nan 8.310 nan 0.000 0.498 126 E N 2.819 123.101 120.200 0.136 0.000 2.204 126 E HA -0.169 4.178 4.350 -0.006 0.000 0.195 126 E C 1.354 178.103 176.600 0.249 0.000 0.990 126 E CA 1.038 57.594 56.400 0.261 0.000 0.821 126 E CB 0.163 30.066 29.700 0.337 0.000 0.750 126 E HN 0.743 nan 8.360 nan 0.000 0.477 127 E N 0.654 120.934 120.200 0.133 0.000 2.047 127 E HA -0.157 4.189 4.350 -0.006 0.000 0.191 127 E C 1.690 178.349 176.600 0.098 0.000 0.987 127 E CA 1.041 57.493 56.400 0.087 0.000 0.799 127 E CB 0.158 29.887 29.700 0.048 0.000 0.752 127 E HN 0.148 nan 8.360 nan 0.000 0.449 128 D N 0.219 120.676 120.400 0.095 0.000 2.178 128 D HA -0.132 4.504 4.640 -0.006 0.000 0.202 128 D C 1.956 178.322 176.300 0.109 0.000 0.974 128 D CA 0.502 54.558 54.000 0.093 0.000 0.841 128 D CB -0.040 40.812 40.800 0.087 0.000 0.953 128 D HN 0.096 nan 8.370 nan 0.000 0.478 129 L N 1.186 122.477 121.223 0.114 0.000 2.046 129 L HA -0.075 4.262 4.340 -0.006 0.000 0.208 129 L C 2.175 179.163 176.870 0.197 0.000 1.077 129 L CA 1.661 56.538 54.840 0.063 0.000 0.747 129 L CB -0.733 41.248 42.059 -0.131 0.000 0.896 129 L HN -0.065 nan 8.230 nan 0.000 0.432 130 A N 0.614 123.655 122.820 0.369 0.000 1.883 130 A HA -0.258 4.058 4.320 -0.006 0.000 0.217 130 A C 2.392 180.126 177.584 0.250 0.000 1.186 130 A CA 2.007 54.235 52.037 0.319 0.000 0.624 130 A CB -0.685 18.289 19.000 -0.043 0.000 0.822 130 A HN 0.673 nan 8.150 nan 0.000 0.444 131 R N -0.673 119.919 120.500 0.153 0.000 2.193 131 R HA 0.255 4.591 4.340 -0.006 0.000 0.213 131 R C 1.991 178.344 176.300 0.088 0.000 1.055 131 R CA 1.249 57.427 56.100 0.130 0.000 0.995 131 R CB -0.460 29.889 30.300 0.082 0.000 0.893 131 R HN 0.298 nan 8.270 nan 0.000 0.459 132 A N 1.298 124.140 122.820 0.037 0.000 1.897 132 A HA 0.006 4.323 4.320 -0.006 0.000 0.215 132 A C 2.297 179.848 177.584 -0.054 0.000 1.181 132 A CA 1.208 53.142 52.037 -0.173 0.000 0.620 132 A CB -0.430 18.423 19.000 -0.244 0.000 0.821 132 A HN 0.157 nan 8.150 nan 0.000 0.443 133 V N 0.063 120.076 119.914 0.164 0.000 2.407 133 V HA -0.236 3.881 4.120 -0.006 0.000 0.248 133 V C 2.980 179.356 176.094 0.470 0.000 1.055 133 V CA 1.745 64.252 62.300 0.345 0.000 1.049 133 V CB -1.112 31.046 31.823 0.559 0.000 0.662 133 V HN 0.596 nan 8.190 nan 0.000 0.455 134 A N 0.131 123.194 122.820 0.404 0.000 2.070 134 A HA -0.189 4.127 4.320 -0.006 0.000 0.220 134 A C 1.997 179.812 177.584 0.384 0.000 1.159 134 A CA 1.857 54.083 52.037 0.314 0.000 0.656 134 A CB -0.422 18.735 19.000 0.262 0.000 0.800 134 A HN 0.618 nan 8.150 nan 0.000 0.453 135 N N -0.823 118.059 118.700 0.303 0.000 2.415 135 N HA 0.065 4.801 4.740 -0.006 0.000 0.174 135 N C 0.402 175.937 175.510 0.041 0.000 1.048 135 N CA 0.960 54.145 53.050 0.224 0.000 0.895 135 N CB 0.273 38.764 38.487 0.007 0.000 1.036 135 N HN 0.893 nan 8.380 nan 0.000 0.449 136 Q N -1.192 118.550 119.800 -0.098 0.000 2.848 136 Q HA 0.398 4.734 4.340 -0.006 0.000 0.288 136 Q C -3.368 172.395 176.000 -0.395 0.000 0.907 136 Q CA -1.433 53.972 55.803 -0.665 0.000 0.792 136 Q CB 1.354 29.804 28.738 -0.480 0.000 1.534 136 Q HN -0.235 nan 8.270 nan 0.000 0.419 137 P HA 0.174 nan 4.420 nan 0.000 0.269 137 P C -1.034 176.255 177.300 -0.018 0.000 1.209 137 P CA -0.116 62.927 63.100 -0.094 0.000 0.776 137 P CB 0.733 32.388 31.700 -0.076 0.000 0.876 138 V N 2.373 122.324 119.914 0.063 0.000 2.656 138 V HA 0.280 4.396 4.120 -0.006 0.000 0.307 138 V C 0.020 176.175 176.094 0.101 0.000 1.051 138 V CA -0.502 61.857 62.300 0.098 0.000 0.893 138 V CB 2.124 33.989 31.823 0.070 0.000 0.999 138 V HN 0.407 nan 8.190 nan 0.000 0.426 139 S N 3.178 118.975 115.700 0.162 0.000 2.523 139 S HA 0.659 5.125 4.470 -0.006 0.000 0.275 139 S C -0.181 174.450 174.600 0.051 0.000 1.281 139 S CA -0.449 57.818 58.200 0.112 0.000 1.050 139 S CB 1.243 64.555 63.200 0.185 0.000 0.937 139 S HN 0.907 nan 8.310 nan 0.000 0.492 140 V N -0.113 119.790 119.914 -0.018 0.000 3.130 140 V HA 1.024 5.141 4.120 -0.006 0.000 0.310 140 V C -0.565 175.485 176.094 -0.073 0.000 1.158 140 V CA -1.324 60.946 62.300 -0.050 0.000 1.029 140 V CB 1.525 33.290 31.823 -0.098 0.000 1.057 140 V HN 0.887 nan 8.190 nan 0.000 0.436 141 A N 1.819 124.601 122.820 -0.064 0.000 2.337 141 A HA 1.013 5.330 4.320 -0.006 0.000 0.329 141 A C -0.294 177.252 177.584 -0.063 0.000 1.146 141 A CA -0.093 51.902 52.037 -0.069 0.000 0.800 141 A CB 1.513 20.486 19.000 -0.046 0.000 1.220 141 A HN 2.417 nan 8.150 nan 0.000 0.472 142 V N -0.690 119.177 119.914 -0.080 0.000 3.181 142 V HA 0.672 4.789 4.120 -0.006 0.000 0.308 142 V C -0.460 175.556 176.094 -0.131 0.000 1.214 142 V CA -0.850 61.397 62.300 -0.088 0.000 1.053 142 V CB 1.696 33.457 31.823 -0.104 0.000 1.069 142 V HN 0.934 nan 8.190 nan 0.000 0.441 143 E N 0.831 120.943 120.200 -0.146 0.000 2.089 143 E HA 0.656 5.002 4.350 -0.006 0.000 0.284 143 E C 0.291 176.645 176.600 -0.411 0.000 1.023 143 E CA 0.075 56.381 56.400 -0.157 0.000 0.819 143 E CB 1.479 31.152 29.700 -0.045 0.000 1.076 143 E HN 1.043 nan 8.360 nan 0.000 0.396 144 A N 3.184 125.705 122.820 -0.499 0.000 2.431 144 A HA 0.036 4.353 4.320 -0.006 0.000 0.239 144 A C 1.503 178.941 177.584 -0.244 0.000 1.230 144 A CA 0.196 51.683 52.037 -0.918 0.000 0.928 144 A CB 0.204 18.552 19.000 -1.086 0.000 1.006 144 A HN 0.575 nan 8.150 nan 0.000 0.520 145 S N -0.381 115.257 115.700 -0.103 0.000 2.527 145 S HA 0.220 4.687 4.470 -0.006 0.000 0.222 145 S C 1.167 175.823 174.600 0.093 0.000 0.985 145 S CA 0.352 58.557 58.200 0.007 0.000 0.921 145 S CB -0.447 62.753 63.200 -0.000 0.000 0.772 145 S HN 0.630 nan 8.310 nan 0.000 0.529 146 G N 1.238 110.118 108.800 0.134 0.000 2.491 146 G HA2 0.340 4.297 3.960 -0.006 0.000 0.242 146 G HA3 0.340 4.297 3.960 -0.006 0.000 0.242 146 G C 0.526 175.621 174.900 0.324 0.000 1.266 146 G CA -0.611 44.620 45.100 0.220 0.000 0.844 146 G HN 0.131 nan 8.290 nan 0.000 0.571 147 K N 1.630 122.223 120.400 0.322 0.000 2.044 147 K HA -0.120 4.196 4.320 -0.006 0.000 0.210 147 K C 2.868 179.792 176.600 0.541 0.000 1.049 147 K CA 1.957 58.504 56.287 0.433 0.000 0.927 147 K CB -0.513 32.147 32.500 0.267 0.000 0.713 147 K HN 0.530 nan 8.250 nan 0.000 0.443 148 A N -0.094 123.008 122.820 0.471 0.000 1.883 148 A HA -0.204 4.112 4.320 -0.006 0.000 0.217 148 A C 2.217 180.177 177.584 0.627 0.000 1.186 148 A CA 1.771 54.154 52.037 0.578 0.000 0.624 148 A CB -0.912 18.454 19.000 0.610 0.000 0.822 148 A HN 0.373 nan 8.150 nan 0.000 0.444 149 F N 0.121 120.262 119.950 0.319 0.000 2.075 149 F HA -0.150 4.374 4.527 -0.004 0.000 0.297 149 F C 2.399 178.380 175.800 0.302 0.000 1.113 149 F CA 2.063 60.023 58.000 -0.067 0.000 1.218 149 F CB -0.359 38.590 39.000 -0.084 0.000 0.984 149 F HN 0.149 nan 8.300 nan 0.000 0.472 150 M N -1.131 118.856 119.600 0.646 0.000 2.144 150 M HA -0.248 4.229 4.480 -0.006 0.000 0.260 150 M C 1.242 177.668 176.300 0.209 0.000 1.067 150 M CA 1.811 57.357 55.300 0.410 0.000 1.095 150 M CB -0.590 32.042 32.600 0.054 0.000 1.365 150 M HN 0.103 nan 8.290 nan 0.000 0.406 151 F N -1.902 118.274 119.950 0.377 0.000 2.639 151 F HA 0.168 4.691 4.527 -0.006 0.000 0.300 151 F C 0.453 176.334 175.800 0.136 0.000 1.109 151 F CA -0.962 57.187 58.000 0.249 0.000 1.335 151 F CB -0.753 38.340 39.000 0.156 0.000 1.014 151 F HN 0.008 nan 8.300 nan 0.000 0.537 152 Y N 1.397 121.750 120.300 0.087 0.000 2.702 152 Y HA 0.116 4.663 4.550 -0.005 0.000 0.336 152 Y C 1.405 177.069 175.900 -0.394 0.000 1.235 152 Y CA 0.250 58.258 58.100 -0.154 0.000 1.492 152 Y CB 0.945 39.147 38.460 -0.432 0.000 1.308 152 Y HN 0.133 nan 8.280 nan 0.000 0.589 153 S N 2.135 117.173 115.700 -1.102 0.000 2.882 153 S HA 0.238 4.705 4.470 -0.006 0.000 0.258 153 S C -0.391 173.565 174.600 -1.073 0.000 1.081 153 S CA 0.177 57.826 58.200 -0.919 0.000 0.886 153 S CB 0.064 63.007 63.200 -0.429 0.000 0.855 153 S HN 0.820 nan 8.310 nan 0.000 0.467 154 E N -0.361 119.156 120.200 -1.139 0.000 2.416 154 E HA 0.545 4.892 4.350 -0.006 0.000 0.280 154 E C -0.033 176.399 176.600 -0.281 0.000 1.055 154 E CA -0.823 55.205 56.400 -0.619 0.000 0.825 154 E CB 0.806 30.319 29.700 -0.311 0.000 1.312 154 E HN 0.935 nan 8.360 nan 0.000 0.452 155 G N -0.398 108.376 108.800 -0.043 0.000 2.698 155 G HA2 -0.136 3.820 3.960 -0.006 0.000 0.225 155 G HA3 -0.136 3.820 3.960 -0.006 0.000 0.225 155 G C -0.833 174.177 174.900 0.185 0.000 1.345 155 G CA -0.468 44.663 45.100 0.053 0.000 0.871 155 G HN 0.784 nan 8.290 nan 0.000 0.540 156 V N 1.059 121.044 119.914 0.118 0.000 2.389 156 V HA 0.425 4.541 4.120 -0.006 0.000 0.264 156 V C 0.631 176.851 176.094 0.211 0.000 1.049 156 V CA -0.107 62.271 62.300 0.131 0.000 0.932 156 V CB 0.776 32.663 31.823 0.106 0.000 1.011 156 V HN 0.820 nan 8.190 nan 0.000 0.475 157 F N 5.568 125.565 119.950 0.078 0.000 2.533 157 F HA 0.168 4.691 4.527 -0.006 0.000 0.378 157 F C 1.580 177.438 175.800 0.097 0.000 1.070 157 F CA 0.378 58.421 58.000 0.071 0.000 1.172 157 F CB 1.012 39.918 39.000 -0.155 0.000 1.085 157 F HN 0.648 nan 8.300 nan 0.000 0.552 158 T N 1.973 116.262 114.554 -0.443 0.000 3.040 158 T HA 0.592 4.938 4.350 -0.006 0.000 0.250 158 T C 0.745 175.152 174.700 -0.488 0.000 1.058 158 T CA 0.196 62.105 62.100 -0.319 0.000 0.988 158 T CB -0.311 68.463 68.868 -0.155 0.000 0.993 158 T HN 1.125 nan 8.240 nan 0.000 0.519 159 G N 0.369 108.488 108.800 -1.135 0.000 2.346 159 G HA2 0.147 4.104 3.960 -0.006 0.000 0.294 159 G HA3 0.147 4.104 3.960 -0.006 0.000 0.294 159 G C -1.866 172.759 174.900 -0.459 0.000 1.294 159 G CA -1.075 43.626 45.100 -0.665 0.000 0.962 159 G HN 0.298 nan 8.290 nan 0.000 0.508 160 E N -0.488 119.717 120.200 0.008 0.000 2.283 160 E HA 0.547 4.894 4.350 -0.006 0.000 0.278 160 E C 0.057 176.819 176.600 0.270 0.000 1.027 160 E CA 0.171 56.634 56.400 0.105 0.000 0.843 160 E CB 0.980 30.746 29.700 0.110 0.000 1.062 160 E HN 1.086 nan 8.360 nan 0.000 0.401 161 C N 0.864 120.303 119.300 0.232 0.000 3.241 161 C HA 0.794 5.250 4.460 -0.006 0.000 0.348 161 C C 0.557 175.646 174.990 0.165 0.000 1.180 161 C CA -0.868 58.304 59.018 0.258 0.000 1.273 161 C CB 0.495 28.476 27.740 0.402 0.000 1.620 161 C HN 0.811 nan 8.230 nan 0.000 0.510 162 G N 0.797 109.672 108.800 0.125 0.000 2.773 162 G HA2 0.672 4.628 3.960 -0.006 0.000 0.186 162 G HA3 0.672 4.628 3.960 -0.006 0.000 0.186 162 G C 0.454 175.398 174.900 0.074 0.000 1.411 162 G CA 0.371 45.523 45.100 0.088 0.000 1.054 162 G HN 1.683 nan 8.290 nan 0.000 0.579 163 T N -2.110 112.475 114.554 0.051 0.000 3.380 163 T HA 0.341 4.687 4.350 -0.006 0.000 0.289 163 T C -0.090 174.622 174.700 0.021 0.000 1.012 163 T CA -0.202 61.920 62.100 0.037 0.000 0.944 163 T CB 0.185 69.075 68.868 0.037 0.000 1.172 163 T HN 0.369 nan 8.240 nan 0.000 0.502 164 E N 2.485 122.696 120.200 0.018 0.000 1.892 164 E HA 0.238 4.585 4.350 -0.006 0.000 0.271 164 E C -0.165 176.432 176.600 -0.004 0.000 1.146 164 E CA -0.336 56.069 56.400 0.009 0.000 1.096 164 E CB 0.152 29.860 29.700 0.014 0.000 1.155 164 E HN 0.595 nan 8.360 nan 0.000 0.458 165 L N 3.437 124.656 121.223 -0.007 0.000 2.628 165 L HA -0.091 4.246 4.340 -0.006 0.000 0.274 165 L C 0.671 177.535 176.870 -0.010 0.000 1.209 165 L CA 0.488 55.318 54.840 -0.017 0.000 0.930 165 L CB -0.124 41.925 42.059 -0.016 0.000 1.183 165 L HN 0.536 nan 8.230 nan 0.000 0.492 166 D N -0.694 119.703 120.400 -0.005 0.000 2.480 166 D HA 0.078 4.715 4.640 -0.006 0.000 0.276 166 D C -0.049 176.307 176.300 0.093 0.000 1.294 166 D CA -0.274 53.742 54.000 0.026 0.000 0.829 166 D CB 0.114 40.923 40.800 0.016 0.000 1.242 166 D HN 0.485 nan 8.370 nan 0.000 0.513 167 H N -0.094 118.921 119.070 -0.091 0.000 2.856 167 H HA 0.656 5.209 4.556 -0.006 0.000 0.355 167 H C -0.641 174.617 175.328 -0.117 0.000 1.079 167 H CA -0.541 55.441 56.048 -0.111 0.000 1.240 167 H CB 2.031 31.664 29.762 -0.214 0.000 1.701 167 H HN 0.079 nan 8.280 nan 0.000 0.527 168 G N 3.471 112.014 108.800 -0.429 0.000 2.335 168 G HA2 0.553 4.509 3.960 -0.006 0.000 0.316 168 G HA3 0.553 4.509 3.960 -0.006 0.000 0.316 168 G C -0.610 173.982 174.900 -0.512 0.000 1.129 168 G CA 0.061 44.961 45.100 -0.334 0.000 0.899 168 G HN 0.691 nan 8.290 nan 0.000 0.448 169 V N -0.559 119.159 119.914 -0.327 0.000 3.087 169 V HA 1.011 5.127 4.120 -0.006 0.000 0.311 169 V C -0.135 175.888 176.094 -0.119 0.000 1.333 169 V CA -0.986 61.154 62.300 -0.265 0.000 1.054 169 V CB 1.287 32.972 31.823 -0.231 0.000 1.123 169 V HN 1.529 nan 8.190 nan 0.000 0.473 170 A N -0.292 122.492 122.820 -0.061 0.000 2.486 170 A HA 0.832 5.149 4.320 -0.006 0.000 0.300 170 A C -1.108 176.520 177.584 0.073 0.000 1.048 170 A CA -0.586 51.457 52.037 0.010 0.000 0.696 170 A CB 1.904 20.922 19.000 0.029 0.000 1.278 170 A HN 1.382 nan 8.150 nan 0.000 0.405 171 V N 2.965 122.933 119.914 0.089 0.000 2.383 171 V HA 0.330 4.446 4.120 -0.006 0.000 0.275 171 V C 1.012 177.256 176.094 0.251 0.000 1.036 171 V CA 0.189 62.593 62.300 0.173 0.000 0.889 171 V CB 1.180 33.057 31.823 0.089 0.000 0.985 171 V HN 1.154 nan 8.190 nan 0.000 0.459 172 V N 1.803 121.914 119.914 0.329 0.000 3.483 172 V HA 0.830 4.947 4.120 -0.006 0.000 0.301 172 V C 0.639 176.988 176.094 0.425 0.000 1.389 172 V CA 0.629 63.165 62.300 0.393 0.000 1.101 172 V CB -0.270 31.778 31.823 0.376 0.000 0.971 172 V HN 1.038 nan 8.190 nan 0.000 0.434 173 G N -0.037 108.987 108.800 0.373 0.000 2.315 173 G HA2 0.508 4.465 3.960 -0.006 0.000 0.294 173 G HA3 0.508 4.465 3.960 -0.006 0.000 0.294 173 G C -1.635 173.463 174.900 0.330 0.000 1.300 173 G CA -0.084 45.137 45.100 0.201 0.000 0.843 173 G HN 1.171 nan 8.290 nan 0.000 0.527 174 Y N -2.156 118.201 120.300 0.095 0.000 2.641 174 Y HA 0.883 5.430 4.550 -0.006 0.000 0.333 174 Y C 0.133 175.800 175.900 -0.387 0.000 1.174 174 Y CA -0.688 57.339 58.100 -0.123 0.000 1.057 174 Y CB 1.159 39.493 38.460 -0.210 0.000 1.322 174 Y HN 1.878 nan 8.280 nan 0.000 0.457 175 G N 0.028 108.428 108.800 -0.666 0.000 2.570 175 G HA2 0.560 4.516 3.960 -0.006 0.000 0.310 175 G HA3 0.560 4.516 3.960 -0.006 0.000 0.310 175 G C -2.393 171.974 174.900 -0.889 0.000 1.266 175 G CA -0.573 44.127 45.100 -0.666 0.000 0.825 175 G HN 0.921 nan 8.290 nan 0.000 0.483 176 V N 0.744 120.428 119.914 -0.383 0.000 2.577 176 V HA 0.714 4.831 4.120 -0.006 0.000 0.303 176 V C 0.743 176.944 176.094 0.179 0.000 1.042 176 V CA -0.292 61.935 62.300 -0.121 0.000 0.872 176 V CB 0.918 32.693 31.823 -0.080 0.000 0.998 176 V HN 1.416 nan 8.190 nan 0.000 0.423 177 A N 2.593 125.603 122.820 0.316 0.000 2.366 177 A HA 0.291 4.607 4.320 -0.006 0.000 0.250 177 A C 1.240 178.890 177.584 0.110 0.000 1.099 177 A CA 0.212 52.393 52.037 0.240 0.000 0.794 177 A CB 0.138 19.242 19.000 0.173 0.000 1.056 177 A HN 0.991 nan 8.150 nan 0.000 0.499 178 E N -0.354 119.888 120.200 0.070 0.000 2.204 178 E HA -0.209 4.137 4.350 -0.006 0.000 0.195 178 E C 0.530 177.148 176.600 0.029 0.000 0.990 178 E CA 1.355 57.778 56.400 0.038 0.000 0.821 178 E CB -0.042 29.672 29.700 0.023 0.000 0.750 178 E HN 0.783 nan 8.360 nan 0.000 0.477 179 D N -1.288 119.131 120.400 0.033 0.000 2.324 179 D HA 0.021 4.657 4.640 -0.006 0.000 0.235 179 D C 1.149 177.462 176.300 0.022 0.000 1.095 179 D CA 0.769 54.783 54.000 0.023 0.000 0.871 179 D CB 0.113 40.926 40.800 0.022 0.000 0.906 179 D HN 0.267 nan 8.370 nan 0.000 0.522 180 G N 0.127 108.943 108.800 0.027 0.000 2.176 180 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.253 180 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.253 180 G C 0.142 175.050 174.900 0.013 0.000 0.979 180 G CA 0.019 45.128 45.100 0.014 0.000 0.641 180 G HN 0.447 nan 8.290 nan 0.000 0.530 181 K N 1.201 121.627 120.400 0.043 0.000 2.312 181 K HA 0.608 4.924 4.320 -0.006 0.000 0.287 181 K C 0.850 177.489 176.600 0.064 0.000 1.062 181 K CA 0.243 56.560 56.287 0.050 0.000 0.934 181 K CB 1.159 33.705 32.500 0.075 0.000 1.027 181 K HN 0.481 nan 8.250 nan 0.000 0.478 182 A N 3.409 126.206 122.820 -0.037 0.000 2.386 182 A HA 0.366 4.682 4.320 -0.006 0.000 0.248 182 A C -0.735 176.789 177.584 -0.100 0.000 1.082 182 A CA 0.003 51.934 52.037 -0.176 0.000 0.789 182 A CB -0.012 18.825 19.000 -0.272 0.000 1.025 182 A HN 0.732 nan 8.150 nan 0.000 0.490 183 Y N -3.007 117.186 120.300 -0.177 0.000 2.656 183 Y HA 0.658 5.204 4.550 -0.006 0.000 0.334 183 Y C -1.623 174.208 175.900 -0.115 0.000 1.179 183 Y CA -2.237 55.795 58.100 -0.113 0.000 1.050 183 Y CB 0.527 39.005 38.460 0.029 0.000 1.308 183 Y HN 0.642 nan 8.280 nan 0.000 0.456 184 W N 0.929 122.463 121.300 0.389 0.000 2.520 184 W HA 0.639 5.297 4.660 -0.004 0.000 0.323 184 W C -0.736 176.022 176.519 0.398 0.000 1.062 184 W CA -0.899 56.645 57.345 0.331 0.000 1.215 184 W CB 2.443 32.043 29.460 0.232 0.000 1.340 184 W HN 0.506 nan 8.180 nan 0.000 0.516 185 T N 3.280 118.210 114.554 0.628 0.000 2.747 185 T HA 0.316 4.662 4.350 -0.006 0.000 0.301 185 T C -0.266 174.690 174.700 0.427 0.000 0.952 185 T CA -0.401 61.973 62.100 0.458 0.000 0.983 185 T CB 0.095 69.172 68.868 0.349 0.000 0.930 185 T HN 0.089 nan 8.240 nan 0.000 0.494 186 V N 4.752 124.894 119.914 0.380 0.000 2.394 186 V HA 0.371 4.487 4.120 -0.006 0.000 0.282 186 V C 0.418 176.661 176.094 0.249 0.000 1.031 186 V CA -0.953 61.515 62.300 0.281 0.000 0.881 186 V CB 1.497 33.435 31.823 0.192 0.000 0.982 186 V HN 0.688 nan 8.190 nan 0.000 0.451 187 K N 4.417 124.883 120.400 0.110 0.000 2.285 187 K HA 0.271 4.588 4.320 -0.006 0.000 0.286 187 K C -0.154 176.298 176.600 -0.248 0.000 1.072 187 K CA -0.349 55.767 56.287 -0.285 0.000 0.913 187 K CB 0.471 32.873 32.500 -0.163 0.000 1.067 187 K HN 0.701 nan 8.250 nan 0.000 0.479 188 N N 0.913 119.431 118.700 -0.302 0.000 2.478 188 N HA 0.178 4.915 4.740 -0.006 0.000 0.275 188 N C -0.612 174.674 175.510 -0.374 0.000 1.221 188 N CA -0.459 52.372 53.050 -0.366 0.000 0.979 188 N CB 1.479 39.666 38.487 -0.500 0.000 1.202 188 N HN 0.549 nan 8.380 nan 0.000 0.564 189 S N -0.165 115.249 115.700 -0.477 0.000 2.592 189 S HA 0.271 4.737 4.470 -0.006 0.000 0.243 189 S C -0.421 174.036 174.600 -0.239 0.000 1.160 189 S CA -0.682 57.262 58.200 -0.426 0.000 1.145 189 S CB -0.492 62.330 63.200 -0.629 0.000 0.909 189 S HN 0.523 nan 8.310 nan 0.000 0.487 190 W N 2.214 123.325 121.300 -0.314 0.000 2.862 190 W HA 0.605 5.261 4.660 -0.007 0.000 0.426 190 W C 1.047 177.481 176.519 -0.142 0.000 0.950 190 W CA -0.506 56.656 57.345 -0.305 0.000 2.150 190 W CB -0.413 28.728 29.460 -0.531 0.000 1.161 190 W HN 0.741 nan 8.180 nan 0.000 0.696 191 G N 1.852 110.695 108.800 0.073 0.000 2.712 191 G HA2 -0.201 3.755 3.960 -0.006 0.000 0.686 191 G HA3 -0.201 3.755 3.960 -0.006 0.000 0.686 191 G C -1.246 173.736 174.900 0.136 0.000 1.321 191 G CA -0.533 44.614 45.100 0.079 0.000 0.813 191 G HN -0.103 nan 8.290 nan 0.000 0.599 192 P HA -0.025 nan 4.420 nan 0.000 0.233 192 P C 1.606 178.990 177.300 0.141 0.000 1.167 192 P CA 1.669 64.845 63.100 0.126 0.000 0.770 192 P CB 0.032 31.790 31.700 0.097 0.000 0.837 193 S N -2.909 112.877 115.700 0.144 0.000 2.527 193 S HA -0.026 4.440 4.470 -0.006 0.000 0.222 193 S C 0.440 175.135 174.600 0.160 0.000 0.985 193 S CA -0.720 57.552 58.200 0.120 0.000 0.921 193 S CB -0.933 62.322 63.200 0.092 0.000 0.772 193 S HN 0.179 nan 8.310 nan 0.000 0.529 194 W N 2.741 124.076 121.300 0.059 0.000 2.315 194 W HA 0.521 5.178 4.660 -0.005 0.000 0.316 194 W C 0.956 177.531 176.519 0.093 0.000 1.211 194 W CA 0.941 58.338 57.345 0.086 0.000 1.201 194 W CB 0.445 30.010 29.460 0.175 0.000 1.184 194 W HN 0.563 nan 8.180 nan 0.000 0.544 195 G N 3.854 112.087 108.800 -0.944 0.000 2.582 195 G HA2 -0.334 3.623 3.960 -0.006 0.000 0.288 195 G HA3 -0.334 3.623 3.960 -0.006 0.000 0.288 195 G C -0.386 174.332 174.900 -0.303 0.000 1.247 195 G CA 0.244 44.836 45.100 -0.847 0.000 0.972 195 G HN 0.698 nan 8.290 nan 0.000 0.557 196 E N 1.279 121.434 120.200 -0.074 0.000 1.924 196 E HA 0.420 4.766 4.350 -0.006 0.000 0.261 196 E C 0.137 176.823 176.600 0.143 0.000 1.088 196 E CA 0.055 56.462 56.400 0.012 0.000 0.909 196 E CB 0.356 30.084 29.700 0.047 0.000 1.112 196 E HN 0.454 nan 8.360 nan 0.000 0.425 197 Q N 1.081 120.946 119.800 0.108 0.000 2.475 197 Q HA -0.264 4.072 4.340 -0.006 0.000 0.280 197 Q C 0.807 176.964 176.000 0.262 0.000 1.234 197 Q CA 1.141 57.048 55.803 0.174 0.000 0.873 197 Q CB -1.941 26.901 28.738 0.174 0.000 1.256 197 Q HN 1.010 nan 8.270 nan 0.000 0.475 198 G N -3.529 105.414 108.800 0.239 0.000 2.194 198 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.236 198 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.236 198 G C -0.246 174.731 174.900 0.129 0.000 0.987 198 G CA -0.002 45.225 45.100 0.213 0.000 0.635 198 G HN 0.331 nan 8.290 nan 0.000 0.520 199 Y N -0.297 120.126 120.300 0.204 0.000 2.496 199 Y HA 0.796 5.343 4.550 -0.006 0.000 0.331 199 Y C 0.452 176.423 175.900 0.119 0.000 1.140 199 Y CA -0.957 57.247 58.100 0.174 0.000 1.166 199 Y CB 1.734 40.259 38.460 0.108 0.000 1.249 199 Y HN 0.247 nan 8.280 nan 0.000 0.479 200 I N 1.992 122.683 120.570 0.202 0.000 2.569 200 I HA 0.476 4.642 4.170 -0.006 0.000 0.290 200 I C -1.190 174.877 176.117 -0.082 0.000 1.088 200 I CA -0.906 60.265 61.300 -0.214 0.000 1.047 200 I CB 1.241 38.854 38.000 -0.645 0.000 1.237 200 I HN 0.606 nan 8.210 nan 0.000 0.421 201 R N 6.404 126.835 120.500 -0.115 0.000 2.204 201 R HA 0.466 4.803 4.340 -0.006 0.000 0.341 201 R C -1.086 175.276 176.300 0.102 0.000 1.035 201 R CA -0.567 55.542 56.100 0.016 0.000 0.887 201 R CB 1.429 31.576 30.300 -0.255 0.000 1.114 201 R HN 0.394 nan 8.270 nan 0.000 0.473 202 V N 3.267 123.345 119.914 0.273 0.000 2.432 202 V HA 0.050 4.166 4.120 -0.006 0.000 0.275 202 V C 0.655 176.990 176.094 0.402 0.000 1.043 202 V CA -0.594 61.931 62.300 0.375 0.000 0.925 202 V CB 1.274 33.359 31.823 0.437 0.000 0.985 202 V HN 0.704 nan 8.190 nan 0.000 0.466 203 E N 4.381 124.763 120.200 0.303 0.000 2.652 203 E HA -0.033 4.313 4.350 -0.006 0.000 0.255 203 E C -0.061 176.638 176.600 0.164 0.000 0.952 203 E CA 0.188 56.704 56.400 0.194 0.000 0.947 203 E CB 0.448 30.219 29.700 0.119 0.000 0.912 203 E HN 0.625 nan 8.360 nan 0.000 0.489 204 K N 3.614 123.967 120.400 -0.078 0.000 2.123 204 K HA 0.082 4.399 4.320 -0.006 0.000 0.259 204 K C -0.678 175.823 176.600 -0.165 0.000 0.960 204 K CA -0.371 55.703 56.287 -0.355 0.000 0.872 204 K CB 0.879 32.694 32.500 -1.141 0.000 1.079 204 K HN 0.549 nan 8.250 nan 0.000 0.440 205 D N 1.419 121.788 120.400 -0.051 0.000 2.708 205 D HA -0.172 4.464 4.640 -0.006 0.000 0.236 205 D C -0.083 176.222 176.300 0.009 0.000 1.146 205 D CA 1.324 55.313 54.000 -0.019 0.000 0.662 205 D CB -1.400 39.338 40.800 -0.103 0.000 1.059 205 D HN 0.644 nan 8.370 nan 0.000 0.428 206 S N -1.365 114.368 115.700 0.056 0.000 2.625 206 S HA 0.461 4.928 4.470 -0.006 0.000 0.262 206 S C 1.857 176.485 174.600 0.048 0.000 1.223 206 S CA 0.034 58.263 58.200 0.050 0.000 0.993 206 S CB 1.187 64.432 63.200 0.075 0.000 1.051 206 S HN 0.177 nan 8.310 nan 0.000 0.562 207 G N -0.303 108.522 108.800 0.041 0.000 2.511 207 G HA2 0.318 4.275 3.960 -0.006 0.000 0.217 207 G HA3 0.318 4.275 3.960 -0.006 0.000 0.217 207 G C 0.565 175.494 174.900 0.047 0.000 1.133 207 G CA 0.221 45.343 45.100 0.037 0.000 0.792 207 G HN 1.188 nan 8.290 nan 0.000 0.539 208 A N 0.998 123.854 122.820 0.061 0.000 2.515 208 A HA 0.428 4.744 4.320 -0.006 0.000 0.263 208 A C 1.880 179.507 177.584 0.071 0.000 1.096 208 A CA 0.803 52.881 52.037 0.068 0.000 0.769 208 A CB 0.161 19.212 19.000 0.086 0.000 1.040 208 A HN 0.490 nan 8.150 nan 0.000 0.505 209 S N 2.985 118.719 115.700 0.057 0.000 2.381 209 S HA -0.164 4.303 4.470 -0.006 0.000 0.230 209 S C 1.554 176.191 174.600 0.062 0.000 1.052 209 S CA 2.245 60.477 58.200 0.054 0.000 1.068 209 S CB -0.403 62.822 63.200 0.042 0.000 0.918 209 S HN 1.313 nan 8.310 nan 0.000 0.448 210 G N -0.409 108.429 108.800 0.063 0.000 3.434 210 G HA2 0.513 4.469 3.960 -0.006 0.000 0.258 210 G HA3 0.513 4.469 3.960 -0.006 0.000 0.258 210 G C 0.629 175.577 174.900 0.080 0.000 1.128 210 G CA 0.168 45.306 45.100 0.062 0.000 0.792 210 G HN 1.272 nan 8.290 nan 0.000 0.539 211 G N -0.413 108.454 108.800 0.112 0.000 2.692 211 G HA2 0.076 4.033 3.960 -0.006 0.000 0.686 211 G HA3 0.076 4.033 3.960 -0.006 0.000 0.686 211 G C -0.412 174.585 174.900 0.161 0.000 1.243 211 G CA -0.544 44.654 45.100 0.164 0.000 0.782 211 G HN 0.858 nan 8.290 nan 0.000 0.625 212 L N 1.598 122.949 121.223 0.214 0.000 2.540 212 L HA 0.406 4.743 4.340 -0.006 0.000 0.276 212 L C 1.783 178.789 176.870 0.226 0.000 1.212 212 L CA 1.332 56.303 54.840 0.219 0.000 0.893 212 L CB -0.077 42.142 42.059 0.267 0.000 1.138 212 L HN 1.766 nan 8.230 nan 0.000 0.491 213 C N 2.978 122.403 119.300 0.209 0.000 4.320 213 C HA -0.144 4.313 4.460 -0.006 0.000 0.281 213 C C 1.461 176.504 174.990 0.089 0.000 1.432 213 C CA 0.608 59.729 59.018 0.172 0.000 1.884 213 C CB -2.777 25.099 27.740 0.227 0.000 1.378 213 C HN 1.840 nan 8.230 nan 0.000 0.771 214 G N -0.399 108.453 108.800 0.086 0.000 2.160 214 G HA2 -0.350 3.607 3.960 -0.006 0.000 0.251 214 G HA3 -0.350 3.607 3.960 -0.006 0.000 0.251 214 G C 0.557 175.470 174.900 0.022 0.000 1.008 214 G CA 0.490 45.620 45.100 0.049 0.000 0.724 214 G HN 0.989 nan 8.290 nan 0.000 0.514 215 I N -0.314 120.272 120.570 0.028 0.000 2.423 215 I HA -0.008 4.158 4.170 -0.006 0.000 0.254 215 I C 2.372 178.423 176.117 -0.110 0.000 1.151 215 I CA 2.071 63.341 61.300 -0.049 0.000 1.421 215 I CB 0.010 37.967 38.000 -0.073 0.000 1.079 215 I HN 0.430 nan 8.210 nan 0.000 0.431 216 A N -0.578 122.210 122.820 -0.054 0.000 2.423 216 A HA 0.217 4.533 4.320 -0.006 0.000 0.246 216 A C 1.895 179.473 177.584 -0.009 0.000 1.278 216 A CA -0.273 51.733 52.037 -0.051 0.000 0.903 216 A CB -0.203 18.799 19.000 0.002 0.000 0.997 216 A HN 0.383 nan 8.150 nan 0.000 0.510 217 M N -0.472 119.125 119.600 -0.004 0.000 2.236 217 M HA 0.018 4.494 4.480 -0.006 0.000 0.266 217 M C 0.041 176.343 176.300 0.004 0.000 1.070 217 M CA 1.229 56.532 55.300 0.007 0.000 1.137 217 M CB 0.109 32.715 32.600 0.010 0.000 1.378 217 M HN 0.332 nan 8.290 nan 0.000 0.426 218 E N 0.287 120.484 120.200 -0.005 0.000 3.909 218 E HA 0.428 4.775 4.350 -0.006 0.000 0.236 218 E C -1.137 175.468 176.600 0.007 0.000 1.222 218 E CA -0.411 55.990 56.400 0.002 0.000 1.205 218 E CB 1.028 30.725 29.700 -0.006 0.000 1.249 218 E HN 0.189 nan 8.360 nan 0.000 0.411 219 A N 1.511 124.341 122.820 0.016 0.000 2.303 219 A HA 0.777 5.093 4.320 -0.006 0.000 0.317 219 A C 0.100 177.736 177.584 0.088 0.000 1.149 219 A CA -0.406 51.654 52.037 0.039 0.000 0.822 219 A CB 0.918 19.923 19.000 0.009 0.000 1.131 219 A HN 0.344 nan 8.150 nan 0.000 0.493 220 S N 0.059 115.844 115.700 0.141 0.000 2.570 220 S HA 0.821 5.287 4.470 -0.006 0.000 0.270 220 S C -1.030 173.676 174.600 0.178 0.000 1.149 220 S CA -0.634 57.632 58.200 0.110 0.000 0.837 220 S CB 1.055 64.346 63.200 0.152 0.000 1.124 220 S HN 1.642 nan 8.310 nan 0.000 0.465 221 Y N -1.903 118.349 120.300 -0.080 0.000 2.571 221 Y HA 0.871 5.419 4.550 -0.003 0.000 0.341 221 Y C -3.351 172.215 175.900 -0.557 0.000 1.076 221 Y CA -2.592 55.349 58.100 -0.266 0.000 1.029 221 Y CB 1.010 39.393 38.460 -0.128 0.000 1.308 221 Y HN 0.558 nan 8.280 nan 0.000 0.461 222 P HA 0.283 nan 4.420 nan 0.000 0.281 222 P C -0.966 176.239 177.300 -0.157 0.000 1.249 222 P CA -0.321 62.464 63.100 -0.525 0.000 0.810 222 P CB 2.484 33.912 31.700 -0.453 0.000 1.008 223 V N 2.943 122.768 119.914 -0.148 0.000 2.459 223 V HA 0.506 4.622 4.120 -0.006 0.000 0.295 223 V C 0.274 176.310 176.094 -0.096 0.000 1.029 223 V CA -0.285 61.969 62.300 -0.075 0.000 0.874 223 V CB 1.298 33.073 31.823 -0.081 0.000 0.985 223 V HN 0.601 nan 8.190 nan 0.000 0.438 224 K N 2.231 122.573 120.400 -0.097 0.000 2.535 224 K HA 0.581 4.897 4.320 -0.006 0.000 0.251 224 K C 0.152 176.661 176.600 -0.152 0.000 0.942 224 K CA 0.148 56.343 56.287 -0.154 0.000 0.798 224 K CB 2.301 34.696 32.500 -0.175 0.000 1.267 224 K HN 0.819 nan 8.250 nan 0.000 0.434 225 T N -0.535 113.904 114.554 -0.192 0.000 3.340 225 T HA 0.254 4.600 4.350 -0.006 0.000 0.272 225 T C -0.182 174.522 174.700 0.007 0.000 0.965 225 T CA 0.051 62.102 62.100 -0.081 0.000 1.040 225 T CB -0.191 68.664 68.868 -0.022 0.000 1.183 225 T HN 0.572 nan 8.240 nan 0.000 0.478 226 Y N 0.000 120.297 120.300 -0.006 0.000 2.660 226 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 226 Y CA 0.000 58.095 58.100 -0.008 0.000 1.940 226 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 226 Y HN 0.000 nan 8.280 nan 0.000 0.758