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 1ekb_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGSDSREG AWPWVVALYF XDDQQVCGAS LVSRDWLVSA AHCVEPSKWK DATA SEQUENCE AVLGLHMASN LSPQIETRLI DQIVINPHYN KRRKNNDIAM MHLEMKVNYT DATA SEQUENCE DYIQPICLPE ENQVFPPGRI CSIAGWGALI YQGXSTADVL QEADVPLLSN DATA SEQUENCE EKCQQQPEYN ITENMVCAYE VXXDSCQGDS GGPLMCQENN RWLLAGVTSF DATA SEQUENCE GYXQCLPNRP GVYARVPRFT EWIQSFLH 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.118 176.117 0.002 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 17 V N 5.689 125.615 119.914 0.019 0.000 2.398 17 V HA 0.809 5.041 4.120 0.188 0.000 0.286 17 V C 0.998 177.109 176.094 0.028 0.000 1.026 17 V CA 1.088 63.405 62.300 0.028 0.000 0.868 17 V CB 1.419 33.267 31.823 0.041 0.000 0.982 17 V HN 1.275 nan 8.190 nan 0.000 0.443 18 G N 4.150 112.962 108.800 0.019 0.000 2.136 18 G HA2 -0.134 3.939 3.960 0.188 0.000 0.242 18 G HA3 -0.134 3.939 3.960 0.188 0.000 0.242 18 G C 0.448 175.357 174.900 0.015 0.000 0.989 18 G CA 0.307 45.415 45.100 0.013 0.000 0.682 18 G HN 1.536 nan 8.290 nan 0.000 0.522 19 G N -0.720 108.086 108.800 0.011 0.000 2.642 19 G HA2 0.894 4.967 3.960 0.188 0.000 0.291 19 G HA3 0.894 4.967 3.960 0.188 0.000 0.291 19 G C 0.178 175.082 174.900 0.007 0.000 1.345 19 G CA 0.567 45.671 45.100 0.008 0.000 1.043 19 G HN 1.694 nan 8.290 nan 0.000 0.528 20 S N -1.073 114.633 115.700 0.010 0.000 2.599 20 S HA 0.491 5.073 4.470 0.188 0.000 0.287 20 S C -1.453 173.151 174.600 0.006 0.000 1.105 20 S CA -0.845 57.364 58.200 0.015 0.000 0.899 20 S CB 2.132 65.350 63.200 0.029 0.000 1.100 20 S HN 0.346 nan 8.310 nan 0.000 0.482 21 D N 2.648 123.054 120.400 0.011 0.000 2.401 21 D HA 0.326 5.079 4.640 0.188 0.000 0.254 21 D C 0.427 176.737 176.300 0.016 0.000 1.192 21 D CA 0.401 54.403 54.000 0.004 0.000 0.885 21 D CB 0.899 41.720 40.800 0.035 0.000 1.147 21 D HN 0.655 nan 8.370 nan 0.000 0.478 22 S N 2.437 118.127 115.700 -0.016 0.000 2.616 22 S HA 0.568 5.151 4.470 0.188 0.000 0.277 22 S C 0.335 174.972 174.600 0.061 0.000 1.234 22 S CA -1.101 57.108 58.200 0.015 0.000 1.028 22 S CB 1.888 65.122 63.200 0.057 0.000 0.988 22 S HN 0.417 nan 8.310 nan 0.000 0.522 23 R N 0.942 121.494 120.500 0.088 0.000 2.596 23 R HA 0.402 4.854 4.340 0.188 0.000 0.267 23 R C -0.657 175.787 176.300 0.241 0.000 1.026 23 R CA -0.623 55.610 56.100 0.221 0.000 1.087 23 R CB -0.000 30.350 30.300 0.084 0.000 1.132 23 R HN 0.767 nan 8.270 nan 0.000 0.531 24 E N 0.055 120.438 120.200 0.306 0.000 2.608 24 E HA 0.047 4.509 4.350 0.188 0.000 0.259 24 E C 0.643 177.377 176.600 0.224 0.000 0.951 24 E CA 1.407 57.999 56.400 0.320 0.000 0.945 24 E CB 0.067 29.840 29.700 0.123 0.000 0.916 24 E HN 0.887 nan 8.360 nan 0.000 0.477 25 G N 2.366 111.299 108.800 0.222 0.000 2.225 25 G HA2 -0.422 3.650 3.960 0.188 0.000 0.254 25 G HA3 -0.422 3.650 3.960 0.188 0.000 0.254 25 G C 1.091 175.795 174.900 -0.326 0.000 0.988 25 G CA 0.615 45.664 45.100 -0.085 0.000 0.625 25 G HN 0.691 nan 8.290 nan 0.000 0.527 26 A N -0.509 122.095 122.820 -0.359 0.000 1.892 26 A HA 0.171 4.604 4.320 0.188 0.000 0.218 26 A C 1.158 177.983 177.584 -1.266 0.000 1.188 26 A CA 1.829 53.393 52.037 -0.787 0.000 0.631 26 A CB -0.333 18.226 19.000 -0.735 0.000 0.822 26 A HN 1.047 nan 8.150 nan 0.000 0.447 27 W N -0.612 120.355 121.300 -0.556 0.000 2.291 27 W HA 0.380 5.139 4.660 0.165 0.000 0.288 27 W C -2.011 173.947 176.519 -0.935 0.000 0.976 27 W CA -1.646 55.113 57.345 -0.976 0.000 1.744 27 W CB 0.774 29.823 29.460 -0.685 0.000 1.815 27 W HN 0.193 nan 8.180 nan 0.000 0.396 28 P HA -0.178 nan 4.420 nan 0.000 0.226 28 P C 0.625 177.836 177.300 -0.148 0.000 1.146 28 P CA 1.473 64.354 63.100 -0.365 0.000 0.773 28 P CB 0.038 31.559 31.700 -0.298 0.000 0.772 29 W N -1.304 120.065 121.300 0.116 0.000 3.211 29 W HA 0.372 5.137 4.660 0.175 0.000 0.292 29 W C 0.067 176.654 176.519 0.114 0.000 1.268 29 W CA -0.430 56.977 57.345 0.104 0.000 1.702 29 W CB -1.111 28.396 29.460 0.078 0.000 1.092 29 W HN -0.398 nan 8.180 nan 0.000 0.643 30 V N 4.041 124.035 119.914 0.133 0.000 2.508 30 V HA 0.324 4.557 4.120 0.188 0.000 0.281 30 V C 0.315 176.565 176.094 0.261 0.000 1.041 30 V CA -0.802 61.600 62.300 0.170 0.000 1.016 30 V CB 0.540 32.358 31.823 -0.008 0.000 0.984 30 V HN 0.035 nan 8.190 nan 0.000 0.478 31 V N 3.490 123.581 119.914 0.296 0.000 2.823 31 V HA 1.000 5.232 4.120 0.188 0.000 0.312 31 V C -0.058 176.258 176.094 0.370 0.000 1.072 31 V CA -0.631 61.861 62.300 0.321 0.000 0.937 31 V CB 1.926 33.882 31.823 0.222 0.000 1.013 31 V HN 1.030 nan 8.190 nan 0.000 0.430 32 A N 5.249 128.243 122.820 0.290 0.000 2.310 32 A HA 0.857 5.289 4.320 0.188 0.000 0.299 32 A C -0.576 177.143 177.584 0.225 0.000 1.147 32 A CA -0.714 51.420 52.037 0.161 0.000 0.818 32 A CB 0.677 19.556 19.000 -0.201 0.000 1.096 32 A HN 1.050 nan 8.150 nan 0.000 0.495 33 L N 2.080 123.395 121.223 0.153 0.000 2.341 33 L HA 0.486 4.938 4.340 0.188 0.000 0.278 33 L C -1.488 175.507 176.870 0.208 0.000 1.005 33 L CA -0.528 54.505 54.840 0.323 0.000 0.818 33 L CB 1.537 43.817 42.059 0.367 0.000 1.259 33 L HN 0.711 nan 8.230 nan 0.000 0.418 34 Y N 2.592 123.014 120.300 0.204 0.000 2.376 34 Y HA 0.462 5.125 4.550 0.189 0.000 0.340 34 Y C -0.226 175.602 175.900 -0.119 0.000 0.965 34 Y CA -0.706 57.413 58.100 0.032 0.000 1.078 34 Y CB 1.830 40.267 38.460 -0.038 0.000 1.193 34 Y HN 0.345 nan 8.280 nan 0.000 0.452 38 D N 1.057 121.375 120.400 -0.136 0.000 2.882 38 D HA -0.235 4.518 4.640 0.188 0.000 0.229 38 D C 0.246 176.620 176.300 0.123 0.000 1.167 38 D CA 1.147 55.142 54.000 -0.008 0.000 0.759 38 D CB -0.794 39.960 40.800 -0.077 0.000 1.088 38 D HN 0.501 nan 8.370 nan 0.000 0.425 39 Q N 0.310 120.168 119.800 0.097 0.000 2.327 39 Q HA 0.268 4.721 4.340 0.188 0.000 0.270 39 Q C -0.478 175.457 176.000 -0.108 0.000 1.022 39 Q CA -0.588 55.234 55.803 0.032 0.000 0.773 39 Q CB 1.206 29.933 28.738 -0.019 0.000 1.251 39 Q HN 0.162 nan 8.270 nan 0.000 0.457 40 Q N 2.896 122.470 119.800 -0.377 0.000 2.262 40 Q HA 0.105 4.558 4.340 0.188 0.000 0.272 40 Q C 0.207 176.028 176.000 -0.299 0.000 1.076 40 Q CA 0.129 55.461 55.803 -0.785 0.000 0.905 40 Q CB 0.638 28.827 28.738 -0.914 0.000 1.182 40 Q HN 0.687 nan 8.270 nan 0.000 0.390 41 V N 0.226 120.038 119.914 -0.170 0.000 3.497 41 V HA 0.387 4.620 4.120 0.188 0.000 0.272 41 V C 0.278 176.388 176.094 0.027 0.000 1.474 41 V CA -0.193 62.089 62.300 -0.030 0.000 1.025 41 V CB 0.279 32.112 31.823 0.018 0.000 0.820 41 V HN 0.708 nan 8.190 nan 0.000 0.437 42 C N -0.531 118.803 119.300 0.057 0.000 3.320 42 C HA 0.861 5.434 4.460 0.188 0.000 0.335 42 C C 0.603 175.655 174.990 0.103 0.000 1.430 42 C CA -0.212 58.845 59.018 0.065 0.000 1.271 42 C CB 1.173 28.934 27.740 0.036 0.000 1.609 42 C HN 0.681 nan 8.230 nan 0.000 0.457 43 G N -0.209 108.649 108.800 0.096 0.000 2.597 43 G HA2 0.939 5.012 3.960 0.188 0.000 0.317 43 G HA3 0.939 5.012 3.960 0.188 0.000 0.317 43 G C -1.040 173.914 174.900 0.089 0.000 1.230 43 G CA 0.191 45.378 45.100 0.146 0.000 0.996 43 G HN 1.587 nan 8.290 nan 0.000 0.490 44 A N -0.771 122.119 122.820 0.116 0.000 2.586 44 A HA 0.796 5.229 4.320 0.188 0.000 0.290 44 A C -0.718 176.942 177.584 0.127 0.000 1.086 44 A CA -0.521 51.566 52.037 0.083 0.000 0.665 44 A CB 1.111 20.148 19.000 0.062 0.000 1.279 44 A HN 1.212 nan 8.150 nan 0.000 0.423 45 S N 0.061 115.832 115.700 0.117 0.000 2.502 45 S HA 0.584 5.166 4.470 0.188 0.000 0.304 45 S C -0.754 173.949 174.600 0.171 0.000 1.097 45 S CA -0.478 57.824 58.200 0.170 0.000 1.045 45 S CB 1.427 64.701 63.200 0.124 0.000 1.019 45 S HN 1.015 nan 8.310 nan 0.000 0.481 46 L N 4.299 125.664 121.223 0.236 0.000 2.367 46 L HA 0.412 4.864 4.340 0.188 0.000 0.275 46 L C 0.632 177.624 176.870 0.203 0.000 1.129 46 L CA 0.385 55.364 54.840 0.231 0.000 0.839 46 L CB 0.962 43.190 42.059 0.282 0.000 1.133 46 L HN 0.632 nan 8.230 nan 0.000 0.453 47 V N 0.875 120.905 119.914 0.193 0.000 3.398 47 V HA 0.546 4.778 4.120 0.188 0.000 0.298 47 V C 0.152 176.374 176.094 0.213 0.000 1.496 47 V CA 0.655 63.048 62.300 0.154 0.000 1.044 47 V CB -0.555 31.327 31.823 0.098 0.000 0.880 47 V HN 0.897 nan 8.190 nan 0.000 0.443 48 S N -0.413 115.467 115.700 0.299 0.000 2.656 48 S HA 0.446 5.029 4.470 0.188 0.000 0.265 48 S C 0.160 174.954 174.600 0.324 0.000 1.132 48 S CA -0.495 57.921 58.200 0.360 0.000 0.819 48 S CB 1.221 64.624 63.200 0.339 0.000 1.119 48 S HN 0.113 nan 8.310 nan 0.000 0.476 49 R N -0.123 120.482 120.500 0.174 0.000 2.280 49 R HA 0.091 4.543 4.340 0.188 0.000 0.207 49 R C 0.120 176.385 176.300 -0.057 0.000 1.043 49 R CA 1.381 57.447 56.100 -0.058 0.000 1.006 49 R CB -0.270 29.901 30.300 -0.214 0.000 0.885 49 R HN 0.604 nan 8.270 nan 0.000 0.467 50 D N -2.150 118.243 120.400 -0.011 0.000 2.469 50 D HA 0.064 4.817 4.640 0.188 0.000 0.240 50 D C -0.578 175.434 176.300 -0.480 0.000 1.087 50 D CA 0.404 54.218 54.000 -0.310 0.000 0.876 50 D CB 0.447 41.104 40.800 -0.238 0.000 1.160 50 D HN -0.021 nan 8.370 nan 0.000 0.497 51 W N 0.437 121.758 121.300 0.036 0.000 2.706 51 W HA 0.637 5.409 4.660 0.186 0.000 0.346 51 W C -0.845 175.675 176.519 0.003 0.000 1.071 51 W CA -0.795 56.560 57.345 0.016 0.000 1.206 51 W CB 1.099 30.573 29.460 0.023 0.000 1.413 51 W HN -0.350 nan 8.180 nan 0.000 0.542 52 L N 2.184 123.556 121.223 0.248 0.000 2.381 52 L HA 0.619 5.072 4.340 0.188 0.000 0.268 52 L C -0.519 176.399 176.870 0.081 0.000 0.997 52 L CA -1.123 53.799 54.840 0.135 0.000 0.818 52 L CB 1.714 43.819 42.059 0.077 0.000 1.310 52 L HN 0.105 nan 8.230 nan 0.000 0.416 53 V N 1.477 121.417 119.914 0.043 0.000 2.435 53 V HA 0.826 5.059 4.120 0.188 0.000 0.290 53 V C 0.038 176.122 176.094 -0.016 0.000 1.030 53 V CA -0.120 62.172 62.300 -0.012 0.000 0.881 53 V CB 1.538 33.357 31.823 -0.008 0.000 0.983 53 V HN 0.888 nan 8.190 nan 0.000 0.445 54 S N 3.380 119.044 115.700 -0.059 0.000 2.903 54 S HA 0.891 5.474 4.470 0.188 0.000 0.314 54 S C -0.674 173.858 174.600 -0.114 0.000 1.177 54 S CA 0.071 58.222 58.200 -0.081 0.000 0.859 54 S CB 1.753 64.876 63.200 -0.127 0.000 1.265 54 S HN 1.117 nan 8.310 nan 0.000 0.584 55 A N 0.527 123.261 122.820 -0.143 0.000 2.306 55 A HA 0.777 5.209 4.320 0.188 0.000 0.314 55 A C 1.131 178.564 177.584 -0.252 0.000 1.164 55 A CA 0.074 52.024 52.037 -0.144 0.000 0.822 55 A CB 0.569 19.534 19.000 -0.059 0.000 1.130 55 A HN 1.373 nan 8.150 nan 0.000 0.496 56 A N 1.264 123.887 122.820 -0.329 0.000 1.933 56 A HA -0.158 4.274 4.320 0.188 0.000 0.218 56 A C 1.776 179.046 177.584 -0.523 0.000 1.175 56 A CA 1.820 53.509 52.037 -0.581 0.000 0.628 56 A CB -0.974 17.340 19.000 -1.144 0.000 0.814 56 A HN 1.116 nan 8.150 nan 0.000 0.444 57 H N -1.412 117.397 119.070 -0.436 0.000 2.561 57 H HA -0.035 4.632 4.556 0.186 0.000 0.278 57 H C 1.761 177.049 175.328 -0.067 0.000 1.014 57 H CA 1.267 57.235 56.048 -0.133 0.000 1.211 57 H CB -0.917 28.879 29.762 0.057 0.000 1.365 57 H HN 0.428 nan 8.280 nan 0.000 0.594 58 C N 1.155 120.188 119.300 -0.444 0.000 2.486 58 C HA 0.087 4.659 4.460 0.188 0.000 0.279 58 C C 1.794 176.725 174.990 -0.098 0.000 1.302 58 C CA 0.422 59.252 59.018 -0.312 0.000 1.720 58 C CB -0.335 27.212 27.740 -0.321 0.000 2.030 58 C HN 0.533 nan 8.230 nan 0.000 0.490 59 V N -1.463 118.316 119.914 -0.225 0.000 3.302 59 V HA 0.462 4.694 4.120 0.188 0.000 0.316 59 V C 0.214 176.283 176.094 -0.043 0.000 1.111 59 V CA -0.770 61.441 62.300 -0.149 0.000 1.029 59 V CB 0.421 31.993 31.823 -0.419 0.000 1.170 59 V HN 0.478 nan 8.190 nan 0.000 0.452 60 E N 1.814 122.133 120.200 0.198 0.000 2.012 60 E HA -0.171 4.292 4.350 0.188 0.000 0.171 60 E C -1.303 175.454 176.600 0.261 0.000 1.512 60 E CA 0.425 56.935 56.400 0.184 0.000 0.577 60 E CB -0.002 29.789 29.700 0.152 0.000 1.034 60 E HN 0.813 nan 8.360 nan 0.000 0.293 61 P HA -0.222 nan 4.420 nan 0.000 0.218 61 P C 1.110 178.582 177.300 0.286 0.000 1.146 61 P CA 1.689 64.966 63.100 0.296 0.000 0.813 61 P CB -0.014 31.791 31.700 0.175 0.000 0.778 62 S N -0.669 115.136 115.700 0.175 0.000 2.603 62 S HA 0.009 4.592 4.470 0.188 0.000 0.229 62 S C 1.580 176.231 174.600 0.085 0.000 0.972 62 S CA 0.360 58.629 58.200 0.115 0.000 0.935 62 S CB -0.717 62.519 63.200 0.060 0.000 0.769 62 S HN 0.245 nan 8.310 nan 0.000 0.536 63 K N -0.239 120.226 120.400 0.108 0.000 2.487 63 K HA 0.130 4.563 4.320 0.188 0.000 0.192 63 K C -0.703 175.809 176.600 -0.148 0.000 1.027 63 K CA 0.088 56.315 56.287 -0.101 0.000 1.054 63 K CB 0.120 32.505 32.500 -0.191 0.000 0.824 63 K HN 0.456 nan 8.250 nan 0.000 0.510 64 W N 1.715 123.077 121.300 0.103 0.000 2.520 64 W HA 0.318 5.089 4.660 0.186 0.000 0.323 64 W C -0.123 176.444 176.519 0.079 0.000 1.062 64 W CA -0.648 56.785 57.345 0.147 0.000 1.215 64 W CB 1.105 30.665 29.460 0.165 0.000 1.340 64 W HN -0.354 nan 8.180 nan 0.000 0.516 65 K N 2.260 122.862 120.400 0.338 0.000 2.270 65 K HA 0.765 5.197 4.320 0.188 0.000 0.255 65 K C -0.750 176.014 176.600 0.273 0.000 0.936 65 K CA -0.913 55.491 56.287 0.196 0.000 0.809 65 K CB 1.877 34.392 32.500 0.025 0.000 1.131 65 K HN 0.474 nan 8.250 nan 0.000 0.427 66 A N 2.673 125.590 122.820 0.162 0.000 2.287 66 A HA 0.480 4.912 4.320 0.188 0.000 0.317 66 A C -0.763 176.879 177.584 0.098 0.000 1.220 66 A CA -0.649 51.484 52.037 0.160 0.000 0.835 66 A CB 0.819 19.880 19.000 0.102 0.000 1.180 66 A HN 0.416 nan 8.150 nan 0.000 0.500 67 V N 4.462 124.454 119.914 0.131 0.000 2.334 67 V HA 0.376 4.609 4.120 0.188 0.000 0.281 67 V C -0.486 175.668 176.094 0.100 0.000 1.016 67 V CA -0.238 62.096 62.300 0.057 0.000 0.832 67 V CB 0.683 32.513 31.823 0.011 0.000 0.999 67 V HN 0.767 nan 8.190 nan 0.000 0.439 68 L N 3.059 124.336 121.223 0.089 0.000 2.352 68 L HA 0.823 5.276 4.340 0.188 0.000 0.269 68 L C 1.298 178.246 176.870 0.130 0.000 1.034 68 L CA 0.484 55.404 54.840 0.133 0.000 0.806 68 L CB 1.131 43.270 42.059 0.132 0.000 1.244 68 L HN 0.800 nan 8.230 nan 0.000 0.447 69 G N 0.895 109.798 108.800 0.172 0.000 2.203 69 G HA2 -0.276 3.797 3.960 0.188 0.000 0.263 69 G HA3 -0.276 3.797 3.960 0.188 0.000 0.263 69 G C -0.162 174.836 174.900 0.163 0.000 1.012 69 G CA 0.337 45.544 45.100 0.178 0.000 0.749 69 G HN 0.472 nan 8.290 nan 0.000 0.512 70 L N -0.241 121.105 121.223 0.206 0.000 2.436 70 L HA 0.671 5.123 4.340 0.188 0.000 0.265 70 L C 1.297 178.407 176.870 0.400 0.000 1.168 70 L CA 0.203 55.165 54.840 0.204 0.000 0.815 70 L CB 0.938 43.024 42.059 0.045 0.000 1.109 70 L HN 0.287 nan 8.230 nan 0.000 0.462 71 H N 3.319 122.535 119.070 0.243 0.000 2.074 71 H HA 0.324 4.994 4.556 0.191 0.000 0.198 71 H C -0.415 175.134 175.328 0.369 0.000 0.938 71 H CA 0.052 56.282 56.048 0.304 0.000 1.125 71 H CB 0.632 30.479 29.762 0.141 0.000 1.195 71 H HN 0.495 nan 8.280 nan 0.000 0.430 72 M N 1.721 121.567 119.600 0.411 0.000 2.088 72 M HA 0.317 4.910 4.480 0.188 0.000 0.346 72 M C 1.089 177.434 176.300 0.076 0.000 1.111 72 M CA -0.305 55.160 55.300 0.275 0.000 1.017 72 M CB 1.976 34.743 32.600 0.278 0.000 1.568 72 M HN 0.335 nan 8.290 nan 0.000 0.445 73 A N 1.709 124.507 122.820 -0.037 0.000 2.076 73 A HA -0.127 4.305 4.320 0.188 0.000 0.220 73 A C 1.969 179.525 177.584 -0.047 0.000 1.160 73 A CA 2.189 54.122 52.037 -0.174 0.000 0.653 73 A CB -0.548 18.304 19.000 -0.248 0.000 0.801 73 A HN 0.876 nan 8.150 nan 0.000 0.455 74 S N -1.498 114.205 115.700 0.006 0.000 2.575 74 S HA 0.097 4.679 4.470 0.188 0.000 0.215 74 S C 0.346 174.950 174.600 0.007 0.000 0.966 74 S CA 0.082 58.288 58.200 0.011 0.000 0.911 74 S CB -0.428 62.788 63.200 0.027 0.000 0.780 74 S HN 0.607 nan 8.310 nan 0.000 0.514 75 N N 1.213 119.918 118.700 0.009 0.000 2.648 75 N HA 0.299 5.151 4.740 0.188 0.000 0.261 75 N C -1.213 174.285 175.510 -0.020 0.000 1.138 75 N CA -0.373 52.677 53.050 -0.000 0.000 0.804 75 N CB 0.792 39.291 38.487 0.020 0.000 1.237 75 N HN 0.239 nan 8.380 nan 0.000 0.532 76 L N 3.223 124.419 121.223 -0.046 0.000 2.598 76 L HA 0.251 4.704 4.340 0.188 0.000 0.241 76 L C 0.258 177.090 176.870 -0.064 0.000 1.244 76 L CA -0.473 54.326 54.840 -0.068 0.000 1.198 76 L CB -0.539 41.457 42.059 -0.106 0.000 1.448 76 L HN 0.619 nan 8.230 nan 0.000 0.406 77 S N 0.321 115.982 115.700 -0.065 0.000 3.336 77 S HA -0.111 4.471 4.470 0.188 0.000 0.857 77 S C -1.173 173.370 174.600 -0.096 0.000 1.137 77 S CA -0.296 57.849 58.200 -0.091 0.000 1.047 77 S CB -0.837 62.297 63.200 -0.111 0.000 0.728 77 S HN 0.598 nan 8.310 nan 0.000 0.266 78 P HA -0.130 nan 4.420 nan 0.000 0.226 78 P C 1.384 178.626 177.300 -0.095 0.000 1.153 78 P CA 1.539 64.588 63.100 -0.086 0.000 0.777 78 P CB -0.082 31.573 31.700 -0.074 0.000 0.794 79 Q N -0.566 119.134 119.800 -0.167 0.000 2.425 79 Q HA 0.098 4.551 4.340 0.188 0.000 0.204 79 Q C 0.991 176.954 176.000 -0.062 0.000 0.933 79 Q CA 0.072 55.775 55.803 -0.166 0.000 0.939 79 Q CB -0.296 28.131 28.738 -0.520 0.000 1.044 79 Q HN 0.293 nan 8.270 nan 0.000 0.513 80 I N 1.825 122.360 120.570 -0.059 0.000 2.823 80 I HA 0.089 4.372 4.170 0.188 0.000 0.290 80 I C 0.117 176.228 176.117 -0.010 0.000 1.091 80 I CA 0.098 61.386 61.300 -0.019 0.000 1.365 80 I CB 0.821 38.799 38.000 -0.037 0.000 1.427 80 I HN 0.105 nan 8.210 nan 0.000 0.583 81 E N 2.387 122.588 120.200 0.003 0.000 2.321 81 E HA 0.387 4.849 4.350 0.188 0.000 0.278 81 E C -1.503 175.088 176.600 -0.014 0.000 0.902 81 E CA -0.710 55.688 56.400 -0.003 0.000 0.758 81 E CB 2.356 32.068 29.700 0.019 0.000 1.213 81 E HN 0.454 nan 8.360 nan 0.000 0.426 82 T N 2.296 116.828 114.554 -0.037 0.000 2.856 82 T HA 0.594 5.057 4.350 0.188 0.000 0.283 82 T C -0.553 174.122 174.700 -0.041 0.000 1.008 82 T CA -0.948 61.122 62.100 -0.050 0.000 0.997 82 T CB 1.031 69.844 68.868 -0.091 0.000 0.992 82 T HN 0.159 nan 8.240 nan 0.000 0.454 83 R N 1.807 122.289 120.500 -0.030 0.000 2.651 83 R HA 0.477 4.929 4.340 0.188 0.000 0.278 83 R C -1.039 175.253 176.300 -0.014 0.000 1.010 83 R CA -0.742 55.337 56.100 -0.035 0.000 0.896 83 R CB 1.962 32.230 30.300 -0.053 0.000 1.211 83 R HN 0.546 nan 8.270 nan 0.000 0.456 84 L N 2.453 123.666 121.223 -0.015 0.000 2.439 84 L HA 0.388 4.841 4.340 0.188 0.000 0.261 84 L C 0.280 177.165 176.870 0.025 0.000 1.153 84 L CA -0.764 54.088 54.840 0.021 0.000 0.808 84 L CB 0.632 42.699 42.059 0.013 0.000 1.126 84 L HN 0.313 nan 8.230 nan 0.000 0.460 85 I N 1.695 122.319 120.570 0.089 0.000 2.312 85 I HA 0.037 4.320 4.170 0.188 0.000 0.291 85 I C 0.796 176.957 176.117 0.073 0.000 1.031 85 I CA 0.156 61.498 61.300 0.070 0.000 1.293 85 I CB 0.852 38.934 38.000 0.136 0.000 1.403 85 I HN 0.616 nan 8.210 nan 0.000 0.484 86 D N 4.193 124.618 120.400 0.043 0.000 2.123 86 D HA -0.087 4.666 4.640 0.188 0.000 0.200 86 D C 0.709 177.060 176.300 0.086 0.000 0.976 86 D CA 1.373 55.424 54.000 0.085 0.000 0.831 86 D CB 0.642 41.560 40.800 0.197 0.000 0.974 86 D HN 0.679 nan 8.370 nan 0.000 0.469 87 Q N -0.489 119.358 119.800 0.079 0.000 2.391 87 Q HA 0.421 4.874 4.340 0.188 0.000 0.279 87 Q C -1.858 174.213 176.000 0.117 0.000 1.028 87 Q CA -0.600 55.266 55.803 0.106 0.000 0.836 87 Q CB 1.423 30.238 28.738 0.129 0.000 1.414 87 Q HN -0.012 nan 8.270 nan 0.000 0.397 88 I N 3.074 123.706 120.570 0.104 0.000 2.418 88 I HA 0.389 4.672 4.170 0.188 0.000 0.287 88 I C -0.864 175.313 176.117 0.101 0.000 1.008 88 I CA -1.046 60.283 61.300 0.048 0.000 1.104 88 I CB 2.120 40.080 38.000 -0.067 0.000 1.264 88 I HN 0.394 nan 8.210 nan 0.000 0.438 89 V N 7.468 127.447 119.914 0.108 0.000 2.266 89 V HA 0.361 4.593 4.120 0.188 0.000 0.271 89 V C 0.416 176.605 176.094 0.159 0.000 1.032 89 V CA -0.470 61.921 62.300 0.152 0.000 0.806 89 V CB 0.811 32.733 31.823 0.164 0.000 1.052 89 V HN 0.516 nan 8.190 nan 0.000 0.449 90 I N 3.533 124.173 120.570 0.117 0.000 2.692 90 I HA 0.058 4.340 4.170 0.188 0.000 0.284 90 I C 1.163 177.357 176.117 0.129 0.000 1.159 90 I CA 0.177 61.516 61.300 0.066 0.000 1.423 90 I CB 0.323 38.332 38.000 0.015 0.000 1.380 90 I HN 0.600 nan 8.210 nan 0.000 0.580 91 N N 7.725 126.422 118.700 -0.004 0.000 2.411 91 N HA -0.015 4.838 4.740 0.188 0.000 0.261 91 N C -1.786 173.670 175.510 -0.090 0.000 1.248 91 N CA -0.936 51.949 53.050 -0.275 0.000 0.885 91 N CB 1.231 39.423 38.487 -0.491 0.000 1.062 91 N HN 0.298 nan 8.380 nan 0.000 0.471 92 P HA -0.098 nan 4.420 nan 0.000 0.222 92 P C -0.386 176.665 177.300 -0.415 0.000 1.142 92 P CA 1.465 64.438 63.100 -0.211 0.000 0.788 92 P CB 0.122 31.677 31.700 -0.243 0.000 0.767 93 H N -4.633 114.421 119.070 -0.027 0.000 2.581 93 H HA 0.178 4.846 4.556 0.187 0.000 0.275 93 H C 0.010 175.371 175.328 0.055 0.000 1.126 93 H CA -0.767 55.286 56.048 0.007 0.000 1.097 93 H CB -0.729 29.029 29.762 -0.007 0.000 1.626 93 H HN 0.067 nan 8.280 nan 0.000 0.565 94 Y N 2.248 122.552 120.300 0.007 0.000 2.610 94 Y HA 0.011 4.673 4.550 0.187 0.000 0.332 94 Y C -0.122 175.785 175.900 0.012 0.000 1.201 94 Y CA -0.211 57.892 58.100 0.006 0.000 1.465 94 Y CB 0.238 38.687 38.460 -0.019 0.000 1.283 94 Y HN 0.246 nan 8.280 nan 0.000 0.563 95 N N 5.629 123.954 118.700 -0.625 0.000 2.617 95 N HA 0.132 4.985 4.740 0.188 0.000 0.263 95 N C 0.652 175.700 175.510 -0.769 0.000 1.074 95 N CA -0.467 52.239 53.050 -0.575 0.000 0.841 95 N CB 0.623 38.974 38.487 -0.225 0.000 1.221 95 N HN 0.809 nan 8.380 nan 0.000 0.529 96 K N 2.355 122.199 120.400 -0.926 0.000 2.074 96 K HA -0.264 4.168 4.320 0.188 0.000 0.209 96 K C 2.286 178.728 176.600 -0.264 0.000 1.048 96 K CA 2.097 58.081 56.287 -0.505 0.000 0.926 96 K CB 0.049 32.416 32.500 -0.223 0.000 0.713 96 K HN 0.490 nan 8.250 nan 0.000 0.444 97 R N 1.377 121.742 120.500 -0.224 0.000 2.081 97 R HA -0.023 4.429 4.340 0.188 0.000 0.235 97 R C 2.229 178.434 176.300 -0.158 0.000 1.131 97 R CA 1.857 57.866 56.100 -0.153 0.000 0.960 97 R CB -1.110 29.119 30.300 -0.119 0.000 0.856 97 R HN 0.397 nan 8.270 nan 0.000 0.436 98 R N -0.433 119.967 120.500 -0.167 0.000 2.297 98 R HA 0.113 4.566 4.340 0.188 0.000 0.197 98 R C 0.179 176.384 176.300 -0.159 0.000 0.943 98 R CA 0.353 56.377 56.100 -0.127 0.000 1.038 98 R CB 0.207 30.460 30.300 -0.079 0.000 0.957 98 R HN 0.465 nan 8.270 nan 0.000 0.484 99 K N 0.590 120.861 120.400 -0.215 0.000 3.020 99 K HA -0.236 4.196 4.320 0.188 0.000 0.266 99 K C -0.484 176.134 176.600 0.029 0.000 1.067 99 K CA 0.704 56.870 56.287 -0.202 0.000 0.780 99 K CB -1.549 30.517 32.500 -0.723 0.000 1.220 99 K HN 0.394 nan 8.250 nan 0.000 0.483 100 N N 1.036 119.759 118.700 0.039 0.000 2.473 100 N HA 0.143 4.996 4.740 0.188 0.000 0.291 100 N C -0.349 175.296 175.510 0.224 0.000 1.083 100 N CA -0.492 52.644 53.050 0.143 0.000 0.951 100 N CB 0.588 39.125 38.487 0.085 0.000 1.164 100 N HN 0.133 nan 8.380 nan 0.000 0.480 101 N N 1.703 120.578 118.700 0.291 0.000 2.754 101 N HA -0.184 4.669 4.740 0.188 0.000 0.248 101 N C -1.288 174.323 175.510 0.168 0.000 1.093 101 N CA 0.590 53.822 53.050 0.304 0.000 0.699 101 N CB -1.023 37.649 38.487 0.310 0.000 1.016 101 N HN 0.685 nan 8.380 nan 0.000 0.552 102 D N 1.343 121.852 120.400 0.182 0.000 2.545 102 D HA 0.377 5.130 4.640 0.188 0.000 0.227 102 D C 0.198 176.425 176.300 -0.121 0.000 1.150 102 D CA 0.280 54.331 54.000 0.086 0.000 1.046 102 D CB -0.267 40.659 40.800 0.211 0.000 1.098 102 D HN 0.488 nan 8.370 nan 0.000 0.502 103 I N 0.672 121.084 120.570 -0.263 0.000 2.918 103 I HA 0.650 4.933 4.170 0.188 0.000 0.301 103 I C -1.983 174.026 176.117 -0.180 0.000 1.312 103 I CA -0.622 60.513 61.300 -0.275 0.000 1.007 103 I CB 1.839 39.526 38.000 -0.521 0.000 1.281 103 I HN 0.239 nan 8.210 nan 0.000 0.440 104 A N 6.976 129.753 122.820 -0.071 0.000 2.577 104 A HA 0.710 5.142 4.320 0.188 0.000 0.297 104 A C -1.489 176.060 177.584 -0.058 0.000 1.060 104 A CA -0.658 51.385 52.037 0.009 0.000 0.697 104 A CB 1.829 20.756 19.000 -0.122 0.000 1.281 104 A HN 0.519 nan 8.150 nan 0.000 0.402 105 M N 1.655 121.170 119.600 -0.141 0.000 2.277 105 M HA 0.573 5.166 4.480 0.188 0.000 0.350 105 M C -0.467 175.851 176.300 0.031 0.000 1.180 105 M CA 0.219 55.358 55.300 -0.268 0.000 1.103 105 M CB 0.591 32.577 32.600 -1.022 0.000 1.577 105 M HN 0.735 nan 8.290 nan 0.000 0.459 106 M N 2.415 122.143 119.600 0.212 0.000 2.213 106 M HA 0.301 4.894 4.480 0.188 0.000 0.286 106 M C -0.656 175.685 176.300 0.068 0.000 1.008 106 M CA -0.483 54.893 55.300 0.126 0.000 0.937 106 M CB 2.384 34.948 32.600 -0.060 0.000 1.600 106 M HN 0.540 nan 8.290 nan 0.000 0.450 107 H N 4.449 123.280 119.070 -0.397 0.000 2.502 107 H HA 0.498 5.167 4.556 0.188 0.000 0.327 107 H C -1.464 173.579 175.328 -0.474 0.000 1.099 107 H CA -0.439 54.997 56.048 -1.021 0.000 1.323 107 H CB 1.131 29.974 29.762 -1.532 0.000 1.450 107 H HN 0.681 nan 8.280 nan 0.000 0.502 108 L N 5.068 125.742 121.223 -0.915 0.000 2.290 108 L HA 0.050 4.503 4.340 0.188 0.000 0.284 108 L C 1.876 178.400 176.870 -0.578 0.000 1.078 108 L CA -0.204 54.316 54.840 -0.535 0.000 0.815 108 L CB 1.182 43.007 42.059 -0.389 0.000 1.162 108 L HN 0.782 nan 8.230 nan 0.000 0.435 109 E N 3.788 123.853 120.200 -0.224 0.000 2.130 109 E HA -0.182 4.281 4.350 0.188 0.000 0.196 109 E C 0.141 176.676 176.600 -0.108 0.000 0.998 109 E CA 1.328 57.675 56.400 -0.087 0.000 0.806 109 E CB 0.183 29.867 29.700 -0.027 0.000 0.738 109 E HN 0.563 nan 8.360 nan 0.000 0.459 110 M N 0.767 120.281 119.600 -0.144 0.000 2.535 110 M HA 0.360 4.952 4.480 0.188 0.000 0.314 110 M C -0.534 175.671 176.300 -0.158 0.000 1.153 110 M CA -0.917 54.313 55.300 -0.116 0.000 0.924 110 M CB 2.478 35.033 32.600 -0.075 0.000 1.710 110 M HN -0.167 nan 8.290 nan 0.000 0.451 111 K N 1.071 121.389 120.400 -0.137 0.000 2.286 111 K HA 0.347 4.779 4.320 0.188 0.000 0.256 111 K C -0.374 176.156 176.600 -0.116 0.000 0.999 111 K CA -0.342 55.858 56.287 -0.144 0.000 0.908 111 K CB 0.545 32.971 32.500 -0.124 0.000 0.981 111 K HN 0.536 nan 8.250 nan 0.000 0.500 112 V N -1.396 118.447 119.914 -0.118 0.000 3.096 112 V HA 0.417 4.650 4.120 0.188 0.000 0.319 112 V C -0.551 175.471 176.094 -0.120 0.000 1.103 112 V CA -1.159 61.099 62.300 -0.070 0.000 1.016 112 V CB 1.759 33.584 31.823 0.003 0.000 1.090 112 V HN 0.619 nan 8.190 nan 0.000 0.449 113 N N 1.053 119.726 118.700 -0.045 0.000 2.424 113 N HA 0.373 5.226 4.740 0.188 0.000 0.271 113 N C -1.323 174.244 175.510 0.096 0.000 0.985 113 N CA -0.346 52.680 53.050 -0.041 0.000 0.921 113 N CB 1.309 39.797 38.487 0.002 0.000 1.149 113 N HN 0.712 nan 8.380 nan 0.000 0.492 114 Y N 1.518 121.856 120.300 0.064 0.000 2.650 114 Y HA 0.027 4.691 4.550 0.190 0.000 0.331 114 Y C 1.758 177.700 175.900 0.069 0.000 1.165 114 Y CA -0.476 57.670 58.100 0.076 0.000 1.473 114 Y CB -0.200 38.308 38.460 0.081 0.000 1.224 114 Y HN 0.456 nan 8.280 nan 0.000 0.533 115 T N -2.022 112.677 114.554 0.242 0.000 2.676 115 T HA 0.318 4.781 4.350 0.188 0.000 0.269 115 T C 0.583 175.321 174.700 0.063 0.000 0.952 115 T CA -0.786 61.407 62.100 0.156 0.000 1.040 115 T CB 1.338 70.325 68.868 0.197 0.000 1.352 115 T HN 0.342 nan 8.240 nan 0.000 0.554 116 D N -0.625 119.752 120.400 -0.038 0.000 2.347 116 D HA 0.067 4.820 4.640 0.188 0.000 0.215 116 D C 0.810 176.823 176.300 -0.479 0.000 0.976 116 D CA 1.019 54.850 54.000 -0.282 0.000 0.884 116 D CB -0.034 40.513 40.800 -0.421 0.000 0.915 116 D HN 0.571 nan 8.370 nan 0.000 0.526 117 Y N -0.215 120.085 120.300 0.000 0.000 2.444 117 Y HA 0.326 4.988 4.550 0.186 0.000 0.249 117 Y C 0.805 176.710 175.900 0.009 0.000 1.134 117 Y CA -0.050 58.041 58.100 -0.014 0.000 1.261 117 Y CB 0.883 39.349 38.460 0.011 0.000 1.143 117 Y HN -0.206 nan 8.280 nan 0.000 0.523 118 I N 1.565 122.227 120.570 0.153 0.000 2.476 118 I HA 0.319 4.602 4.170 0.188 0.000 0.281 118 I C -1.007 175.203 176.117 0.155 0.000 1.040 118 I CA -0.588 60.819 61.300 0.179 0.000 1.094 118 I CB 1.138 39.279 38.000 0.235 0.000 1.219 118 I HN -0.092 nan 8.210 nan 0.000 0.450 119 Q N 6.714 126.578 119.800 0.107 0.000 2.456 119 Q HA 0.555 5.008 4.340 0.188 0.000 0.284 119 Q C -2.774 173.305 176.000 0.132 0.000 1.061 119 Q CA -1.694 54.089 55.803 -0.033 0.000 0.799 119 Q CB 3.590 32.367 28.738 0.064 0.000 1.445 119 Q HN 0.265 nan 8.270 nan 0.000 0.411 120 P HA 0.347 nan 4.420 nan 0.000 0.288 120 P C -0.536 176.794 177.300 0.050 0.000 1.267 120 P CA -0.471 62.675 63.100 0.077 0.000 0.815 120 P CB 1.324 33.031 31.700 0.011 0.000 0.989 121 I N 2.458 122.983 120.570 -0.076 0.000 2.532 121 I HA 0.180 4.463 4.170 0.188 0.000 0.292 121 I C 0.074 176.037 176.117 -0.257 0.000 1.014 121 I CA -0.577 60.402 61.300 -0.534 0.000 1.340 121 I CB 0.786 38.269 38.000 -0.861 0.000 1.422 121 I HN 0.351 nan 8.210 nan 0.000 0.528 122 C N 6.864 126.014 119.300 -0.250 0.000 2.676 122 C HA 0.249 4.822 4.460 0.188 0.000 0.416 122 C C 0.366 175.315 174.990 -0.068 0.000 1.299 122 C CA -0.521 58.433 59.018 -0.107 0.000 2.048 122 C CB -0.275 27.420 27.740 -0.075 0.000 2.713 122 C HN 0.539 nan 8.230 nan 0.000 0.624 123 L N 5.588 126.800 121.223 -0.019 0.000 2.289 123 L HA 0.384 4.836 4.340 0.188 0.000 0.285 123 L C -1.562 175.331 176.870 0.038 0.000 1.049 123 L CA -1.198 53.651 54.840 0.016 0.000 0.804 123 L CB 1.270 43.345 42.059 0.027 0.000 1.195 123 L HN 0.542 nan 8.230 nan 0.000 0.428 124 P HA 0.091 nan 4.420 nan 0.000 0.272 124 P C -0.773 176.564 177.300 0.061 0.000 1.240 124 P CA -0.513 62.650 63.100 0.104 0.000 0.791 124 P CB 0.785 32.629 31.700 0.239 0.000 0.978 125 E N 0.652 120.862 120.200 0.016 0.000 2.392 125 E HA -0.039 4.423 4.350 0.188 0.000 0.259 125 E C 1.158 177.764 176.600 0.010 0.000 1.108 125 E CA -0.038 56.360 56.400 -0.003 0.000 0.916 125 E CB 0.528 30.204 29.700 -0.041 0.000 0.989 125 E HN 0.581 nan 8.360 nan 0.000 0.432 126 E N 1.410 121.615 120.200 0.008 0.000 2.118 126 E HA -0.210 4.253 4.350 0.188 0.000 0.195 126 E C 0.021 176.615 176.600 -0.010 0.000 0.992 126 E CA 1.192 57.599 56.400 0.012 0.000 0.804 126 E CB 0.144 29.847 29.700 0.005 0.000 0.741 126 E HN 0.271 nan 8.360 nan 0.000 0.458 127 N N 0.878 119.556 118.700 -0.037 0.000 2.538 127 N HA 0.056 4.909 4.740 0.188 0.000 0.291 127 N C -1.338 174.105 175.510 -0.112 0.000 1.323 127 N CA -0.217 52.797 53.050 -0.059 0.000 0.934 127 N CB 1.017 39.471 38.487 -0.055 0.000 1.255 127 N HN 0.050 nan 8.380 nan 0.000 0.509 128 Q N 0.783 120.496 119.800 -0.144 0.000 2.293 128 Q HA 0.199 4.652 4.340 0.188 0.000 0.263 128 Q C -0.716 174.987 176.000 -0.496 0.000 1.002 128 Q CA -0.106 55.500 55.803 -0.329 0.000 0.910 128 Q CB 0.538 29.075 28.738 -0.336 0.000 1.185 128 Q HN 0.048 nan 8.270 nan 0.000 0.401 129 V N 6.145 125.769 119.914 -0.484 0.000 2.498 129 V HA 0.302 4.535 4.120 0.188 0.000 0.279 129 V C -0.498 175.247 176.094 -0.582 0.000 1.048 129 V CA -0.178 61.892 62.300 -0.383 0.000 0.967 129 V CB 0.196 31.895 31.823 -0.206 0.000 0.988 129 V HN 0.665 nan 8.190 nan 0.000 0.473 130 F N 6.403 126.330 119.950 -0.039 0.000 2.451 130 F HA 0.422 5.064 4.527 0.192 0.000 0.367 130 F C -1.743 174.029 175.800 -0.047 0.000 1.100 130 F CA -2.510 55.462 58.000 -0.047 0.000 1.171 130 F CB 1.104 40.073 39.000 -0.051 0.000 1.405 130 F HN 0.360 nan 8.300 nan 0.000 0.482 131 P HA 0.226 nan 4.420 nan 0.000 0.274 131 P C -2.725 174.591 177.300 0.027 0.000 1.231 131 P CA -1.480 61.639 63.100 0.031 0.000 0.790 131 P CB 0.775 32.474 31.700 -0.002 0.000 0.951 132 P HA 0.008 nan 4.420 nan 0.000 0.267 132 P C 0.924 178.215 177.300 -0.014 0.000 1.200 132 P CA 0.975 64.068 63.100 -0.011 0.000 0.772 132 P CB 0.117 31.810 31.700 -0.012 0.000 0.855 133 G N 1.562 110.344 108.800 -0.031 0.000 2.258 133 G HA2 -0.249 3.824 3.960 0.188 0.000 0.233 133 G HA3 -0.249 3.824 3.960 0.188 0.000 0.233 133 G C 0.430 175.317 174.900 -0.021 0.000 1.006 133 G CA -0.006 45.080 45.100 -0.025 0.000 0.620 133 G HN 0.754 nan 8.290 nan 0.000 0.511 134 R N 1.550 122.043 120.500 -0.012 0.000 2.421 134 R HA 0.429 4.881 4.340 0.188 0.000 0.305 134 R C 0.549 176.836 176.300 -0.022 0.000 1.039 134 R CA -0.248 55.855 56.100 0.004 0.000 1.003 134 R CB -0.088 30.242 30.300 0.051 0.000 0.959 134 R HN 0.193 nan 8.270 nan 0.000 0.427 135 I N 5.399 125.966 120.570 -0.006 0.000 2.371 135 I HA 0.191 4.474 4.170 0.188 0.000 0.290 135 I C 0.205 176.333 176.117 0.019 0.000 1.028 135 I CA -0.276 61.021 61.300 -0.004 0.000 1.345 135 I CB 0.303 38.327 38.000 0.040 0.000 1.407 135 I HN 0.677 nan 8.210 nan 0.000 0.501 136 C N 3.751 123.047 119.300 -0.006 0.000 3.235 136 C HA 0.715 5.288 4.460 0.188 0.000 0.351 136 C C 0.295 175.312 174.990 0.045 0.000 1.520 136 C CA -0.455 58.583 59.018 0.034 0.000 1.474 136 C CB 2.172 29.858 27.740 -0.089 0.000 2.019 136 C HN 0.782 nan 8.230 nan 0.000 0.446 137 S N 0.521 116.244 115.700 0.039 0.000 2.526 137 S HA 0.793 5.376 4.470 0.188 0.000 0.293 137 S C -0.856 173.573 174.600 -0.285 0.000 1.092 137 S CA -0.393 57.743 58.200 -0.106 0.000 0.980 137 S CB 1.153 64.262 63.200 -0.152 0.000 1.048 137 S HN 0.647 nan 8.310 nan 0.000 0.483 138 I N -0.353 120.052 120.570 -0.275 0.000 2.603 138 I HA 1.021 5.304 4.170 0.188 0.000 0.300 138 I C -0.555 175.344 176.117 -0.363 0.000 1.017 138 I CA -1.151 59.995 61.300 -0.257 0.000 1.098 138 I CB 1.869 39.816 38.000 -0.089 0.000 1.279 138 I HN 0.654 nan 8.210 nan 0.000 0.437 139 A N 3.244 125.836 122.820 -0.381 0.000 2.520 139 A HA 0.989 5.421 4.320 0.188 0.000 0.298 139 A C -0.467 176.896 177.584 -0.369 0.000 1.051 139 A CA -0.085 51.673 52.037 -0.464 0.000 0.690 139 A CB 1.587 20.128 19.000 -0.766 0.000 1.281 139 A HN 1.427 nan 8.150 nan 0.000 0.402 140 G N -0.441 108.102 108.800 -0.428 0.000 2.451 140 G HA2 0.446 4.518 3.960 0.188 0.000 0.292 140 G HA3 0.446 4.518 3.960 0.188 0.000 0.292 140 G C -0.789 173.864 174.900 -0.412 0.000 1.427 140 G CA -0.416 44.463 45.100 -0.368 0.000 0.792 140 G HN 0.717 nan 8.290 nan 0.000 0.498 141 W N 0.931 122.206 121.300 -0.042 0.000 3.132 141 W HA 0.335 5.120 4.660 0.209 0.000 0.364 141 W C 1.209 177.706 176.519 -0.036 0.000 1.129 141 W CA -0.036 57.285 57.345 -0.040 0.000 1.815 141 W CB 0.734 30.166 29.460 -0.046 0.000 1.099 141 W HN 0.821 nan 8.180 nan 0.000 0.605 142 G N 1.082 109.955 108.800 0.122 0.000 2.527 142 G HA2 0.294 4.366 3.960 0.188 0.000 0.279 142 G HA3 0.294 4.366 3.960 0.188 0.000 0.279 142 G C 0.141 175.074 174.900 0.055 0.000 1.374 142 G CA -0.230 44.916 45.100 0.077 0.000 1.053 142 G HN 0.060 nan 8.290 nan 0.000 0.539 143 A N -1.267 121.578 122.820 0.041 0.000 2.565 143 A HA 0.251 4.684 4.320 0.188 0.000 0.237 143 A C 1.361 178.965 177.584 0.034 0.000 1.053 143 A CA -0.019 52.036 52.037 0.031 0.000 0.755 143 A CB 0.067 19.082 19.000 0.024 0.000 0.980 143 A HN 0.589 nan 8.150 nan 0.000 0.506 144 L N 2.101 123.341 121.223 0.029 0.000 2.446 144 L HA 0.213 4.666 4.340 0.188 0.000 0.219 144 L C 0.596 177.486 176.870 0.034 0.000 1.116 144 L CA 0.526 55.383 54.840 0.027 0.000 0.844 144 L CB -0.627 41.447 42.059 0.024 0.000 0.970 144 L HN 0.806 nan 8.230 nan 0.000 0.457 145 I N -6.641 113.955 120.570 0.043 0.000 3.004 145 I HA 0.299 4.582 4.170 0.188 0.000 0.305 145 I C -0.949 175.226 176.117 0.096 0.000 1.312 145 I CA -1.220 60.119 61.300 0.065 0.000 0.992 145 I CB 1.622 39.651 38.000 0.048 0.000 1.282 145 I HN -0.274 nan 8.210 nan 0.000 0.449 146 Y N 4.112 124.402 120.300 -0.016 0.000 2.717 146 Y HA 0.065 4.726 4.550 0.185 0.000 0.330 146 Y C 1.086 176.974 175.900 -0.020 0.000 1.217 146 Y CA 1.049 59.133 58.100 -0.026 0.000 1.506 146 Y CB 0.459 38.891 38.460 -0.048 0.000 1.268 146 Y HN 0.820 nan 8.280 nan 0.000 0.561 147 Q N 1.595 121.036 119.800 -0.598 0.000 2.406 147 Q HA -0.238 4.215 4.340 0.188 0.000 0.236 147 Q C 0.434 176.309 176.000 -0.208 0.000 0.799 147 Q CA 0.841 56.343 55.803 -0.501 0.000 1.286 147 Q CB -1.760 26.617 28.738 -0.602 0.000 1.615 147 Q HN 0.971 nan 8.270 nan 0.000 0.621 151 T N 0.160 114.728 114.554 0.022 0.000 2.788 151 T HA 0.743 5.205 4.350 0.188 0.000 0.287 151 T C 0.760 175.502 174.700 0.070 0.000 1.007 151 T CA -0.138 61.991 62.100 0.048 0.000 1.005 151 T CB 0.411 69.310 68.868 0.051 0.000 1.012 151 T HN 1.648 nan 8.240 nan 0.000 0.530 152 A N -0.044 122.843 122.820 0.112 0.000 2.246 152 A HA 0.472 4.905 4.320 0.188 0.000 0.291 152 A C 0.968 178.673 177.584 0.202 0.000 1.103 152 A CA -0.460 51.656 52.037 0.133 0.000 0.844 152 A CB 0.381 19.445 19.000 0.108 0.000 1.136 152 A HN 1.023 nan 8.150 nan 0.000 0.500 153 D N -0.962 119.550 120.400 0.187 0.000 3.105 153 D HA 0.071 4.823 4.640 0.188 0.000 0.291 153 D C 0.257 176.733 176.300 0.292 0.000 1.218 153 D CA 0.663 54.777 54.000 0.189 0.000 1.029 153 D CB 0.163 41.032 40.800 0.115 0.000 1.207 153 D HN 0.247 nan 8.370 nan 0.000 0.437 154 V N 3.060 123.085 119.914 0.186 0.000 2.637 154 V HA 0.057 4.289 4.120 0.188 0.000 0.296 154 V C 0.650 176.749 176.094 0.007 0.000 1.046 154 V CA -0.518 61.836 62.300 0.089 0.000 1.066 154 V CB 1.065 32.913 31.823 0.041 0.000 0.968 154 V HN 0.179 nan 8.190 nan 0.000 0.483 155 L N 5.724 126.851 121.223 -0.159 0.000 2.584 155 L HA 0.121 4.573 4.340 0.188 0.000 0.272 155 L C 0.376 176.988 176.870 -0.430 0.000 1.195 155 L CA 0.775 55.206 54.840 -0.681 0.000 0.920 155 L CB 0.114 41.728 42.059 -0.741 0.000 1.173 155 L HN 0.641 nan 8.230 nan 0.000 0.489 156 Q N 4.853 124.399 119.800 -0.424 0.000 2.259 156 Q HA 0.361 4.813 4.340 0.188 0.000 0.246 156 Q C -0.473 175.387 176.000 -0.234 0.000 0.920 156 Q CA -0.158 55.509 55.803 -0.227 0.000 0.895 156 Q CB 1.473 30.119 28.738 -0.153 0.000 1.220 156 Q HN 0.813 nan 8.270 nan 0.000 0.439 157 E N -0.451 119.680 120.200 -0.114 0.000 2.393 157 E HA 0.876 5.339 4.350 0.188 0.000 0.273 157 E C -1.588 174.988 176.600 -0.039 0.000 0.918 157 E CA -1.217 55.123 56.400 -0.100 0.000 0.773 157 E CB 2.026 31.803 29.700 0.128 0.000 1.275 157 E HN 0.493 nan 8.360 nan 0.000 0.451 158 A N 1.678 124.469 122.820 -0.048 0.000 2.605 158 A HA 0.510 4.943 4.320 0.188 0.000 0.294 158 A C -1.939 175.665 177.584 0.033 0.000 1.062 158 A CA -0.947 51.101 52.037 0.017 0.000 0.682 158 A CB 1.710 20.721 19.000 0.018 0.000 1.278 158 A HN 0.603 nan 8.150 nan 0.000 0.410 159 D N 0.662 121.123 120.400 0.102 0.000 2.192 159 D HA 0.592 5.344 4.640 0.188 0.000 0.246 159 D C -0.382 175.993 176.300 0.124 0.000 1.042 159 D CA 0.120 54.189 54.000 0.115 0.000 0.847 159 D CB 1.935 42.834 40.800 0.164 0.000 1.186 159 D HN 1.013 nan 8.370 nan 0.000 0.461 160 V N -0.635 119.267 119.914 -0.020 0.000 2.888 160 V HA 0.734 4.966 4.120 0.188 0.000 0.309 160 V C -2.905 173.019 176.094 -0.284 0.000 1.114 160 V CA -2.181 59.992 62.300 -0.212 0.000 0.940 160 V CB 2.569 34.285 31.823 -0.179 0.000 1.021 160 V HN 0.329 nan 8.190 nan 0.000 0.426 161 P HA 0.490 nan 4.420 nan 0.000 0.288 161 P C -0.603 176.553 177.300 -0.240 0.000 1.267 161 P CA -0.455 62.470 63.100 -0.291 0.000 0.815 161 P CB 1.767 33.271 31.700 -0.326 0.000 0.989 162 L N 2.500 123.628 121.223 -0.159 0.000 2.436 162 L HA 0.299 4.752 4.340 0.188 0.000 0.265 162 L C 0.702 177.517 176.870 -0.093 0.000 1.168 162 L CA -0.604 54.156 54.840 -0.134 0.000 0.815 162 L CB -0.011 41.995 42.059 -0.088 0.000 1.109 162 L HN 0.260 nan 8.230 nan 0.000 0.462 163 L N 0.415 121.593 121.223 -0.075 0.000 2.298 163 L HA 0.463 4.915 4.340 0.188 0.000 0.268 163 L C 0.171 177.028 176.870 -0.021 0.000 1.010 163 L CA -0.177 54.636 54.840 -0.046 0.000 0.812 163 L CB 1.919 43.952 42.059 -0.043 0.000 1.331 163 L HN 0.681 nan 8.230 nan 0.000 0.450 164 S N -0.936 114.757 115.700 -0.011 0.000 2.586 164 S HA 0.284 4.867 4.470 0.188 0.000 0.274 164 S C 0.565 175.167 174.600 0.003 0.000 1.281 164 S CA -0.547 57.654 58.200 0.001 0.000 1.035 164 S CB 0.780 63.980 63.200 0.001 0.000 0.962 164 S HN 0.538 nan 8.310 nan 0.000 0.512 165 N N 1.516 120.223 118.700 0.011 0.000 2.223 165 N HA -0.075 4.778 4.740 0.188 0.000 0.185 165 N C 1.356 176.876 175.510 0.016 0.000 1.016 165 N CA 1.387 54.446 53.050 0.016 0.000 0.863 165 N CB -0.394 38.107 38.487 0.022 0.000 0.983 165 N HN 0.700 nan 8.380 nan 0.000 0.429 166 E N 0.659 120.866 120.200 0.012 0.000 2.031 166 E HA -0.166 4.297 4.350 0.188 0.000 0.193 166 E C 1.762 178.370 176.600 0.012 0.000 0.994 166 E CA 1.099 57.506 56.400 0.012 0.000 0.800 166 E CB -0.246 29.458 29.700 0.007 0.000 0.752 166 E HN 0.389 nan 8.360 nan 0.000 0.447 167 K N 0.102 120.507 120.400 0.008 0.000 2.097 167 K HA -0.124 4.308 4.320 0.188 0.000 0.206 167 K C 2.255 178.860 176.600 0.009 0.000 1.049 167 K CA 1.356 57.647 56.287 0.006 0.000 0.933 167 K CB -0.359 32.141 32.500 0.000 0.000 0.717 167 K HN 0.274 nan 8.250 nan 0.000 0.442 168 C N 1.091 120.395 119.300 0.006 0.000 2.453 168 C HA -0.074 4.499 4.460 0.188 0.000 0.277 168 C C 2.810 177.816 174.990 0.027 0.000 1.262 168 C CA 1.432 60.453 59.018 0.005 0.000 1.718 168 C CB -0.683 27.053 27.740 -0.007 0.000 2.031 168 C HN 0.661 nan 8.230 nan 0.000 0.480 169 Q N 0.777 120.599 119.800 0.037 0.000 2.135 169 Q HA -0.245 4.208 4.340 0.188 0.000 0.204 169 Q C 2.107 178.138 176.000 0.051 0.000 0.981 169 Q CA 2.455 58.292 55.803 0.057 0.000 0.856 169 Q CB -0.592 28.175 28.738 0.048 0.000 0.902 169 Q HN 0.810 nan 8.270 nan 0.000 0.425 170 Q N 0.425 120.245 119.800 0.033 0.000 2.030 170 Q HA -0.154 4.298 4.340 0.188 0.000 0.204 170 Q C 0.708 176.725 176.000 0.029 0.000 0.986 170 Q CA 1.975 57.793 55.803 0.025 0.000 0.843 170 Q CB -0.090 28.657 28.738 0.017 0.000 0.904 170 Q HN 0.568 nan 8.270 nan 0.000 0.420 171 Q N 0.459 120.278 119.800 0.030 0.000 2.380 171 Q HA 0.094 4.547 4.340 0.188 0.000 0.254 171 Q C -1.927 174.107 176.000 0.057 0.000 0.927 171 Q CA -0.285 55.538 55.803 0.033 0.000 0.950 171 Q CB 0.609 29.363 28.738 0.026 0.000 1.206 171 Q HN 0.473 nan 8.270 nan 0.000 0.414 172 P HA -0.049 nan 4.420 nan 0.000 0.535 172 P C -0.187 177.113 177.300 -0.000 0.000 0.786 172 P CA 0.287 63.413 63.100 0.044 0.000 2.509 172 P CB -0.043 31.657 31.700 0.000 0.000 1.141 173 E N 0.141 120.307 120.200 -0.057 0.000 2.512 173 E HA 0.128 4.590 4.350 0.188 0.000 0.195 173 E C -0.183 176.064 176.600 -0.588 0.000 1.083 173 E CA 0.989 57.184 56.400 -0.342 0.000 0.873 173 E CB -0.487 28.904 29.700 -0.516 0.000 0.897 173 E HN 0.439 nan 8.360 nan 0.000 0.514 174 Y N -1.152 119.157 120.300 0.015 0.000 2.644 174 Y HA 0.365 5.030 4.550 0.192 0.000 0.338 174 Y C -0.268 175.657 175.900 0.043 0.000 1.119 174 Y CA -1.865 56.253 58.100 0.031 0.000 1.060 174 Y CB 0.931 39.471 38.460 0.133 0.000 1.294 174 Y HN -0.275 nan 8.280 nan 0.000 0.472 175 N N 1.554 120.381 118.700 0.213 0.000 2.699 175 N HA 0.240 5.092 4.740 0.188 0.000 0.232 175 N C -1.465 174.145 175.510 0.166 0.000 1.027 175 N CA -0.253 52.877 53.050 0.135 0.000 0.920 175 N CB 0.127 38.656 38.487 0.070 0.000 1.148 175 N HN 0.495 nan 8.380 nan 0.000 0.509 176 I N 3.077 123.742 120.570 0.159 0.000 2.574 176 I HA 0.029 4.311 4.170 0.188 0.000 0.291 176 I C 0.809 176.984 176.117 0.096 0.000 1.131 176 I CA 0.228 61.611 61.300 0.139 0.000 1.352 176 I CB -1.110 36.948 38.000 0.097 0.000 1.431 176 I HN 0.407 nan 8.210 nan 0.000 0.543 177 T N 5.708 120.325 114.554 0.105 0.000 2.788 177 T HA 0.144 4.606 4.350 0.188 0.000 0.280 177 T C 1.325 176.057 174.700 0.053 0.000 0.984 177 T CA -0.558 61.584 62.100 0.070 0.000 0.972 177 T CB 1.181 70.095 68.868 0.075 0.000 1.039 177 T HN 0.427 nan 8.240 nan 0.000 0.530 178 E N 1.115 121.327 120.200 0.021 0.000 2.516 178 E HA -0.012 4.451 4.350 0.188 0.000 0.199 178 E C 0.747 177.346 176.600 -0.002 0.000 1.069 178 E CA 0.326 56.727 56.400 0.003 0.000 0.876 178 E CB -0.107 29.577 29.700 -0.026 0.000 0.843 178 E HN 0.355 nan 8.360 nan 0.000 0.530 179 N N 0.032 118.747 118.700 0.025 0.000 2.235 179 N HA 0.124 4.976 4.740 0.188 0.000 0.209 179 N C 0.260 175.888 175.510 0.197 0.000 1.122 179 N CA 0.212 53.296 53.050 0.058 0.000 0.845 179 N CB 0.552 39.081 38.487 0.070 0.000 1.004 179 N HN 0.189 nan 8.380 nan 0.000 0.499 180 M N -0.084 119.597 119.600 0.136 0.000 2.664 180 M HA 0.490 5.083 4.480 0.188 0.000 0.314 180 M C -0.762 175.588 176.300 0.083 0.000 1.200 180 M CA -0.931 54.446 55.300 0.128 0.000 0.916 180 M CB 3.225 35.892 32.600 0.111 0.000 1.717 180 M HN -0.325 nan 8.290 nan 0.000 0.470 181 V N 0.893 120.847 119.914 0.067 0.000 2.932 181 V HA 0.653 4.886 4.120 0.188 0.000 0.307 181 V C -1.574 174.534 176.094 0.023 0.000 1.147 181 V CA -0.383 61.932 62.300 0.025 0.000 0.951 181 V CB 1.989 33.803 31.823 -0.015 0.000 1.031 181 V HN 1.102 nan 8.190 nan 0.000 0.426 182 C N 4.431 123.721 119.300 -0.016 0.000 2.667 182 C HA 1.047 5.620 4.460 0.188 0.000 0.323 182 C C 0.219 175.163 174.990 -0.077 0.000 1.214 182 C CA -0.358 58.657 59.018 -0.005 0.000 1.721 182 C CB 0.960 28.678 27.740 -0.036 0.000 2.275 182 C HN 1.295 nan 8.230 nan 0.000 0.491 183 A N 0.429 123.214 122.820 -0.059 0.000 2.547 183 A HA 0.763 5.196 4.320 0.188 0.000 0.297 183 A C -1.776 175.751 177.584 -0.095 0.000 1.056 183 A CA -0.424 51.525 52.037 -0.147 0.000 0.688 183 A CB 0.600 19.422 19.000 -0.297 0.000 1.282 183 A HN 0.752 nan 8.150 nan 0.000 0.400 184 Y N 0.480 120.781 120.300 0.003 0.000 2.301 184 Y HA 0.337 4.907 4.550 0.033 0.000 0.325 184 Y C 1.432 177.336 175.900 0.007 0.000 1.203 184 Y CA 0.140 58.242 58.100 0.005 0.000 1.255 184 Y CB 1.247 39.711 38.460 0.007 0.000 1.232 184 Y HN 0.878 nan 8.280 nan 0.000 0.501 185 E N 2.059 122.354 120.200 0.159 0.000 2.453 185 E HA 0.024 4.487 4.350 0.188 0.000 0.207 185 E C -0.277 176.380 176.600 0.095 0.000 1.212 185 E CA 0.045 56.502 56.400 0.095 0.000 0.959 185 E CB -0.334 29.411 29.700 0.076 0.000 0.957 185 E HN 0.597 nan 8.360 nan 0.000 0.540 190 S N 0.191 115.924 115.700 0.055 0.000 2.565 190 S HA 0.636 5.219 4.470 0.188 0.000 0.276 190 S C 0.160 174.755 174.600 -0.008 0.000 1.326 190 S CA -0.533 57.677 58.200 0.017 0.000 1.045 190 S CB 1.074 64.276 63.200 0.004 0.000 0.918 190 S HN 0.620 nan 8.310 nan 0.000 0.505 191 C N 1.553 120.860 119.300 0.012 0.000 3.119 191 C HA 0.580 5.153 4.460 0.188 0.000 0.359 191 C C -0.444 174.579 174.990 0.055 0.000 1.486 191 C CA -0.534 58.512 59.018 0.047 0.000 1.556 191 C CB 1.453 29.237 27.740 0.073 0.000 2.063 191 C HN 1.007 nan 8.230 nan 0.000 0.454 192 Q N 0.488 120.341 119.800 0.088 0.000 2.310 192 Q HA 0.379 4.832 4.340 0.188 0.000 0.315 192 Q C 1.006 177.041 176.000 0.058 0.000 1.081 192 Q CA 2.095 57.947 55.803 0.082 0.000 0.981 192 Q CB -0.002 28.776 28.738 0.067 0.000 1.184 192 Q HN 1.408 nan 8.270 nan 0.000 0.389 193 G N 2.329 111.163 108.800 0.058 0.000 2.195 193 G HA2 -0.235 3.837 3.960 0.188 0.000 0.246 193 G HA3 -0.235 3.837 3.960 0.188 0.000 0.246 193 G C 0.360 175.296 174.900 0.060 0.000 0.984 193 G CA 0.237 45.368 45.100 0.051 0.000 0.633 193 G HN 0.652 nan 8.290 nan 0.000 0.525 194 D N 0.540 120.966 120.400 0.044 0.000 2.417 194 D HA 0.188 4.941 4.640 0.188 0.000 0.207 194 D C 1.172 177.481 176.300 0.016 0.000 1.075 194 D CA 0.516 54.532 54.000 0.025 0.000 0.851 194 D CB 0.288 41.087 40.800 -0.002 0.000 0.976 194 D HN 0.340 nan 8.370 nan 0.000 0.505 195 S N -0.192 115.522 115.700 0.023 0.000 2.558 195 S HA 0.310 4.892 4.470 0.188 0.000 0.293 195 S C 1.560 176.142 174.600 -0.030 0.000 1.292 195 S CA 0.833 59.045 58.200 0.020 0.000 1.063 195 S CB 1.073 64.298 63.200 0.041 0.000 0.831 195 S HN 0.483 nan 8.310 nan 0.000 0.499 196 G N 2.180 110.966 108.800 -0.023 0.000 2.284 196 G HA2 -0.188 3.885 3.960 0.188 0.000 0.230 196 G HA3 -0.188 3.885 3.960 0.188 0.000 0.230 196 G C 0.455 175.361 174.900 0.009 0.000 1.021 196 G CA -0.096 44.984 45.100 -0.034 0.000 0.619 196 G HN 1.152 nan 8.290 nan 0.000 0.510 197 G N 1.647 110.460 108.800 0.022 0.000 2.636 197 G HA2 0.543 4.616 3.960 0.188 0.000 0.246 197 G HA3 0.543 4.616 3.960 0.188 0.000 0.246 197 G C -1.551 173.366 174.900 0.028 0.000 1.216 197 G CA 0.094 45.209 45.100 0.024 0.000 0.854 197 G HN 0.462 nan 8.290 nan 0.000 0.572 198 P HA 0.338 nan 4.420 nan 0.000 0.278 198 P C -1.024 176.234 177.300 -0.071 0.000 1.266 198 P CA -0.599 62.490 63.100 -0.019 0.000 0.807 198 P CB 1.814 33.506 31.700 -0.014 0.000 1.094 199 L N 2.582 123.729 121.223 -0.125 0.000 2.427 199 L HA 0.420 4.873 4.340 0.188 0.000 0.264 199 L C -0.400 176.334 176.870 -0.227 0.000 0.989 199 L CA -0.606 54.069 54.840 -0.274 0.000 0.865 199 L CB 0.633 42.383 42.059 -0.515 0.000 1.209 199 L HN 0.303 nan 8.230 nan 0.000 0.430 200 M N 3.192 122.703 119.600 -0.147 0.000 2.508 200 M HA 0.711 5.304 4.480 0.188 0.000 0.327 200 M C -1.290 175.145 176.300 0.225 0.000 1.160 200 M CA -0.395 54.931 55.300 0.043 0.000 0.980 200 M CB 1.625 34.318 32.600 0.154 0.000 1.693 200 M HN 0.510 nan 8.290 nan 0.000 0.452 201 C N 1.808 121.234 119.300 0.210 0.000 2.396 201 C HA 0.471 5.044 4.460 0.188 0.000 0.321 201 C C -0.064 174.887 174.990 -0.065 0.000 1.233 201 C CA -0.689 58.396 59.018 0.112 0.000 1.440 201 C CB 1.604 29.402 27.740 0.098 0.000 2.110 201 C HN 0.943 nan 8.230 nan 0.000 0.473 202 Q N 1.714 121.180 119.800 -0.557 0.000 2.288 202 Q HA 0.322 4.774 4.340 0.188 0.000 0.258 202 Q C -0.548 175.215 176.000 -0.395 0.000 0.957 202 Q CA 0.357 55.613 55.803 -0.912 0.000 0.919 202 Q CB 0.715 28.512 28.738 -1.569 0.000 1.185 202 Q HN 0.751 nan 8.270 nan 0.000 0.408 203 E N 4.825 124.862 120.200 -0.271 0.000 2.376 203 E HA 0.112 4.575 4.350 0.188 0.000 0.236 203 E C -1.283 175.228 176.600 -0.148 0.000 0.962 203 E CA -0.225 56.083 56.400 -0.154 0.000 0.768 203 E CB 0.066 29.715 29.700 -0.086 0.000 1.236 203 E HN 0.709 nan 8.360 nan 0.000 0.431 204 N N 3.796 122.404 118.700 -0.152 0.000 2.688 204 N HA -0.335 4.517 4.740 0.188 0.000 0.261 204 N C 0.235 175.680 175.510 -0.109 0.000 1.116 204 N CA 1.585 54.568 53.050 -0.112 0.000 0.689 204 N CB -1.781 36.659 38.487 -0.078 0.000 0.882 204 N HN 0.854 nan 8.380 nan 0.000 0.554 205 N N -1.177 117.440 118.700 -0.138 0.000 2.885 205 N HA -0.299 4.554 4.740 0.188 0.000 0.215 205 N C 0.086 175.538 175.510 -0.097 0.000 0.893 205 N CA 1.946 54.940 53.050 -0.093 0.000 1.147 205 N CB -0.919 37.548 38.487 -0.033 0.000 0.967 205 N HN 0.636 nan 8.380 nan 0.000 0.601 206 R N -0.449 119.972 120.500 -0.133 0.000 2.346 206 R HA 0.555 5.007 4.340 0.188 0.000 0.311 206 R C -0.864 175.328 176.300 -0.180 0.000 0.983 206 R CA -1.121 54.931 56.100 -0.080 0.000 0.880 206 R CB 0.085 30.359 30.300 -0.043 0.000 1.100 206 R HN 0.606 nan 8.270 nan 0.000 0.453 207 W N 3.559 124.825 121.300 -0.057 0.000 2.351 207 W HA 0.424 5.180 4.660 0.161 0.000 0.311 207 W C 0.133 176.514 176.519 -0.230 0.000 1.168 207 W CA -0.303 56.980 57.345 -0.104 0.000 1.200 207 W CB 0.682 30.085 29.460 -0.095 0.000 1.221 207 W HN 0.235 nan 8.180 nan 0.000 0.519 208 L N 4.308 125.580 121.223 0.081 0.000 2.342 208 L HA 0.477 4.930 4.340 0.188 0.000 0.271 208 L C -0.488 176.379 176.870 -0.006 0.000 1.008 208 L CA -1.506 53.349 54.840 0.025 0.000 0.818 208 L CB 1.230 43.363 42.059 0.124 0.000 1.296 208 L HN 0.155 nan 8.230 nan 0.000 0.427 209 L N 2.153 123.349 121.223 -0.045 0.000 2.295 209 L HA 0.375 4.827 4.340 0.188 0.000 0.288 209 L C 0.735 177.572 176.870 -0.056 0.000 1.079 209 L CA 0.461 55.262 54.840 -0.065 0.000 0.830 209 L CB 0.800 42.828 42.059 -0.051 0.000 1.200 209 L HN 0.782 nan 8.230 nan 0.000 0.438 210 A N 3.837 126.537 122.820 -0.200 0.000 1.871 210 A HA 0.588 5.021 4.320 0.188 0.000 0.211 210 A C 0.996 178.426 177.584 -0.257 0.000 1.207 210 A CA 0.891 52.656 52.037 -0.454 0.000 0.620 210 A CB -0.575 17.839 19.000 -0.977 0.000 0.860 210 A HN 0.748 nan 8.150 nan 0.000 0.450 211 G N -2.241 106.441 108.800 -0.197 0.000 2.949 211 G HA2 0.514 4.586 3.960 0.188 0.000 0.285 211 G HA3 0.514 4.586 3.960 0.188 0.000 0.285 211 G C -1.743 173.192 174.900 0.058 0.000 1.395 211 G CA -0.240 44.835 45.100 -0.041 0.000 0.901 211 G HN 0.411 nan 8.290 nan 0.000 0.519 212 V N 0.700 120.708 119.914 0.156 0.000 2.447 212 V HA 0.315 4.548 4.120 0.188 0.000 0.292 212 V C 0.152 176.321 176.094 0.126 0.000 1.021 212 V CA -0.734 61.635 62.300 0.115 0.000 0.850 212 V CB 1.313 33.150 31.823 0.025 0.000 1.005 212 V HN 0.835 nan 8.190 nan 0.000 0.426 213 T N 3.246 117.868 114.554 0.113 0.000 2.709 213 T HA -0.013 4.450 4.350 0.188 0.000 0.269 213 T C 1.034 175.636 174.700 -0.164 0.000 1.008 213 T CA 1.339 63.298 62.100 -0.235 0.000 1.194 213 T CB 0.579 69.382 68.868 -0.108 0.000 0.986 213 T HN 0.846 nan 8.240 nan 0.000 0.508 214 S N 2.656 118.173 115.700 -0.305 0.000 3.142 214 S HA 0.561 5.144 4.470 0.188 0.000 0.223 214 S C -0.011 174.575 174.600 -0.024 0.000 0.939 214 S CA -0.241 57.933 58.200 -0.044 0.000 0.826 214 S CB 0.199 63.413 63.200 0.024 0.000 0.823 214 S HN 0.710 nan 8.310 nan 0.000 0.612 215 F N -1.242 118.541 119.950 -0.280 0.000 2.985 215 F HA 0.784 5.428 4.527 0.195 0.000 0.322 215 F C -0.476 175.160 175.800 -0.273 0.000 1.187 215 F CA -0.196 57.649 58.000 -0.258 0.000 0.910 215 F CB 0.959 39.808 39.000 -0.252 0.000 1.411 215 F HN 0.477 nan 8.300 nan 0.000 0.492 216 G N -0.252 108.563 108.800 0.025 0.000 2.358 216 G HA2 0.353 4.425 3.960 0.188 0.000 0.303 216 G HA3 0.353 4.425 3.960 0.188 0.000 0.303 216 G C -2.539 172.392 174.900 0.051 0.000 1.537 216 G CA -0.787 44.233 45.100 -0.133 0.000 0.928 216 G HN 1.113 nan 8.290 nan 0.000 0.656 220 C N 1.627 120.709 119.300 -0.364 0.000 3.482 220 C HA 0.757 5.330 4.460 0.188 0.000 0.208 220 C C -0.991 173.970 174.990 -0.049 0.000 1.306 220 C CA -0.440 58.517 59.018 -0.103 0.000 1.254 220 C CB -0.773 26.983 27.740 0.026 0.000 1.832 220 C HN 0.487 nan 8.230 nan 0.000 0.554 221 L N 1.621 122.843 121.223 -0.002 0.000 4.283 221 L HA 0.198 4.650 4.340 0.188 0.000 0.228 221 L C -2.630 174.268 176.870 0.047 0.000 1.034 221 L CA -0.721 54.129 54.840 0.017 0.000 0.996 221 L CB 1.547 43.614 42.059 0.013 0.000 1.535 221 L HN 0.070 nan 8.230 nan 0.000 0.384 222 P HA 0.107 nan 4.420 nan 0.000 0.271 222 P C -0.369 176.965 177.300 0.058 0.000 1.216 222 P CA 0.327 63.462 63.100 0.059 0.000 0.776 222 P CB 0.556 32.286 31.700 0.050 0.000 0.881 223 N N 0.184 118.916 118.700 0.054 0.000 2.714 223 N HA -0.210 4.643 4.740 0.188 0.000 0.250 223 N C -0.312 175.226 175.510 0.048 0.000 1.117 223 N CA 0.846 53.922 53.050 0.044 0.000 0.719 223 N CB -1.169 37.341 38.487 0.039 0.000 1.081 223 N HN 0.506 nan 8.380 nan 0.000 0.557 224 R N 0.100 120.631 120.500 0.052 0.000 2.639 224 R HA 0.267 4.719 4.340 0.188 0.000 0.273 224 R C -2.365 173.946 176.300 0.020 0.000 1.732 224 R CA -1.226 54.911 56.100 0.061 0.000 1.586 224 R CB 1.067 31.438 30.300 0.117 0.000 1.263 224 R HN 0.079 nan 8.270 nan 0.000 0.615 225 P HA 0.147 nan 4.420 nan 0.000 0.271 225 P C 0.045 177.299 177.300 -0.076 0.000 1.218 225 P CA -0.206 62.878 63.100 -0.027 0.000 0.780 225 P CB 1.132 32.812 31.700 -0.034 0.000 0.901 226 G N 1.486 110.267 108.800 -0.032 0.000 2.403 226 G HA2 0.399 4.471 3.960 0.188 0.000 0.259 226 G HA3 0.399 4.471 3.960 0.188 0.000 0.259 226 G C -0.292 174.507 174.900 -0.167 0.000 1.244 226 G CA -0.418 44.604 45.100 -0.130 0.000 0.849 226 G HN 0.358 nan 8.290 nan 0.000 0.532 227 V N 2.366 121.926 119.914 -0.590 0.000 2.539 227 V HA 0.493 4.726 4.120 0.188 0.000 0.292 227 V C -0.675 175.030 176.094 -0.647 0.000 1.045 227 V CA -0.452 61.470 62.300 -0.629 0.000 0.945 227 V CB 0.792 31.765 31.823 -1.417 0.000 0.993 227 V HN 0.619 nan 8.190 nan 0.000 0.464 228 Y N 0.975 121.120 120.300 -0.258 0.000 2.553 228 Y HA 0.704 5.366 4.550 0.188 0.000 0.347 228 Y C 0.329 176.203 175.900 -0.044 0.000 1.019 228 Y CA -1.100 56.919 58.100 -0.134 0.000 1.032 228 Y CB 1.764 40.149 38.460 -0.125 0.000 1.284 228 Y HN 0.701 nan 8.280 nan 0.000 0.466 229 A N 2.242 125.153 122.820 0.152 0.000 2.404 229 A HA 0.358 4.791 4.320 0.188 0.000 0.273 229 A C 0.281 178.003 177.584 0.229 0.000 1.144 229 A CA -0.564 51.583 52.037 0.183 0.000 0.806 229 A CB -0.044 18.985 19.000 0.048 0.000 1.080 229 A HN 0.780 nan 8.150 nan 0.000 0.509 230 R N 3.684 124.360 120.500 0.293 0.000 2.387 230 R HA 0.209 4.662 4.340 0.188 0.000 0.321 230 R C 0.461 176.972 176.300 0.352 0.000 1.174 230 R CA -0.258 55.980 56.100 0.230 0.000 1.002 230 R CB -0.037 30.359 30.300 0.161 0.000 1.028 230 R HN 0.576 nan 8.270 nan 0.000 0.482 231 V N 6.968 127.046 119.914 0.275 0.000 2.380 231 V HA -0.176 4.056 4.120 0.188 0.000 0.251 231 V C -1.059 175.216 176.094 0.302 0.000 1.063 231 V CA 1.624 64.118 62.300 0.323 0.000 1.055 231 V CB -0.823 31.102 31.823 0.170 0.000 0.657 231 V HN 0.713 nan 8.190 nan 0.000 0.455 232 P HA -0.131 nan 4.420 nan 0.000 0.219 232 P C 1.488 178.837 177.300 0.083 0.000 1.146 232 P CA 1.036 64.238 63.100 0.171 0.000 0.808 232 P CB -0.093 31.718 31.700 0.185 0.000 0.779 233 R N -1.811 118.695 120.500 0.010 0.000 2.323 233 R HA 0.124 4.576 4.340 0.188 0.000 0.198 233 R C 0.684 176.689 176.300 -0.492 0.000 0.988 233 R CA 0.662 56.597 56.100 -0.275 0.000 1.041 233 R CB -0.814 29.212 30.300 -0.458 0.000 0.926 233 R HN 0.349 nan 8.270 nan 0.000 0.476 234 F N -2.702 117.317 119.950 0.115 0.000 2.856 234 F HA 0.171 4.809 4.527 0.186 0.000 0.338 234 F C 1.880 177.822 175.800 0.238 0.000 1.100 234 F CA -0.252 57.864 58.000 0.193 0.000 1.150 234 F CB 0.115 39.255 39.000 0.233 0.000 1.101 234 F HN -0.182 nan 8.300 nan 0.000 0.548 235 T N 0.247 114.977 114.554 0.294 0.000 2.760 235 T HA -0.233 4.229 4.350 0.188 0.000 0.269 235 T C 1.919 176.723 174.700 0.173 0.000 1.047 235 T CA 2.192 64.414 62.100 0.203 0.000 1.139 235 T CB -0.012 68.934 68.868 0.130 0.000 0.855 235 T HN 0.171 nan 8.240 nan 0.000 0.471 236 E N -0.650 119.660 120.200 0.184 0.000 2.086 236 E HA 0.024 4.486 4.350 0.188 0.000 0.190 236 E C 1.486 178.214 176.600 0.214 0.000 0.975 236 E CA 0.714 57.203 56.400 0.149 0.000 0.813 236 E CB -0.388 29.380 29.700 0.113 0.000 0.768 236 E HN 0.691 nan 8.360 nan 0.000 0.457 237 W N 0.943 122.322 121.300 0.131 0.000 2.338 237 W HA -0.166 4.605 4.660 0.185 0.000 0.304 237 W C 1.573 178.267 176.519 0.293 0.000 1.212 237 W CA 1.672 59.138 57.345 0.202 0.000 1.264 237 W CB -0.342 29.280 29.460 0.270 0.000 1.142 237 W HN 0.048 nan 8.180 nan 0.000 0.512 238 I N 0.302 120.958 120.570 0.143 0.000 2.163 238 I HA -0.337 3.946 4.170 0.188 0.000 0.240 238 I C 2.448 178.517 176.117 -0.080 0.000 1.081 238 I CA 1.714 62.927 61.300 -0.145 0.000 1.353 238 I CB -0.875 37.117 38.000 -0.012 0.000 1.054 238 I HN -0.013 nan 8.210 nan 0.000 0.407 239 Q N 0.373 120.164 119.800 -0.014 0.000 2.439 239 Q HA -0.163 4.289 4.340 0.188 0.000 0.211 239 Q C 2.199 178.148 176.000 -0.085 0.000 0.978 239 Q CA 1.569 57.348 55.803 -0.041 0.000 0.897 239 Q CB -0.117 28.614 28.738 -0.011 0.000 0.956 239 Q HN 0.610 nan 8.270 nan 0.000 0.483 240 S N -0.855 114.774 115.700 -0.118 0.000 2.436 240 S HA -0.050 4.532 4.470 0.188 0.000 0.228 240 S C 1.403 175.766 174.600 -0.394 0.000 1.014 240 S CA 0.373 58.428 58.200 -0.243 0.000 0.950 240 S CB -0.196 62.820 63.200 -0.307 0.000 0.784 240 S HN 0.286 nan 8.310 nan 0.000 0.504 241 F N 2.066 121.715 119.950 -0.501 0.000 2.512 241 F HA 0.383 5.024 4.527 0.189 0.000 0.296 241 F C 0.989 176.507 175.800 -0.471 0.000 1.110 241 F CA -0.263 57.314 58.000 -0.706 0.000 1.446 241 F CB -0.470 37.661 39.000 -1.448 0.000 1.092 241 F HN 0.075 nan 8.300 nan 0.000 0.554 242 L N 2.415 123.555 121.223 -0.138 0.000 3.036 242 L HA -0.080 4.373 4.340 0.188 0.000 0.304 242 L C -0.437 176.488 176.870 0.092 0.000 1.203 242 L CA 1.098 55.934 54.840 -0.006 0.000 1.194 242 L CB -2.027 39.972 42.059 -0.100 0.000 1.517 242 L HN 0.509 nan 8.230 nan 0.000 0.423 243 H N 0.000 119.265 119.070 0.324 0.000 2.539 243 H HA 0.000 4.669 4.556 0.188 0.000 0.296 243 H CA 0.000 56.223 56.048 0.292 0.000 1.023 243 H CB 0.000 29.853 29.762 0.151 0.000 1.292 243 H HN 0.000 nan 8.280 nan 0.000 0.496