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 2yw6_1_C DATA FIRST_RESID 11 DATA SEQUENCE DKKASDVADL LQKQLSTYND LHLTLKHVHW NVVGPNFIGV HEMIDPQVEL DATA SEQUENCE VRGYADEVAE RIATLGKSPK GTPGAIIKDR TWDDYSVERD TVQAHLAALD DATA SEQUENCE LVYNGVIEDT RKSIEKLEDL DLVSQDLLIA HAGELEKFQW FVRAHLESAG 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.298 176.300 -0.004 0.000 2.045 11 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 11 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 12 K N 2.120 122.517 120.400 -0.004 0.000 2.121 12 K HA 0.067 4.392 4.320 0.008 0.000 0.203 12 K C 1.432 178.029 176.600 -0.006 0.000 1.041 12 K CA 0.256 56.540 56.287 -0.005 0.000 0.969 12 K CB 0.360 32.858 32.500 -0.004 0.000 0.799 12 K HN 0.113 nan 8.250 nan 0.000 0.456 13 K N 0.483 120.879 120.400 -0.006 0.000 2.148 13 K HA -0.015 4.309 4.320 0.008 0.000 0.204 13 K C 2.091 178.686 176.600 -0.007 0.000 1.050 13 K CA 0.995 57.278 56.287 -0.007 0.000 0.942 13 K CB -0.030 32.466 32.500 -0.007 0.000 0.724 13 K HN 0.206 nan 8.250 nan 0.000 0.446 14 A N 1.069 123.885 122.820 -0.006 0.000 1.972 14 A HA -0.178 4.147 4.320 0.008 0.000 0.219 14 A C 2.212 179.792 177.584 -0.006 0.000 1.169 14 A CA 1.962 53.996 52.037 -0.006 0.000 0.635 14 A CB -0.528 18.470 19.000 -0.004 0.000 0.810 14 A HN 0.283 nan 8.150 nan 0.000 0.446 15 S N -0.146 115.551 115.700 -0.006 0.000 2.355 15 S HA -0.175 4.300 4.470 0.008 0.000 0.222 15 S C 1.672 176.267 174.600 -0.009 0.000 1.031 15 S CA 1.634 59.830 58.200 -0.007 0.000 0.993 15 S CB -0.482 62.714 63.200 -0.006 0.000 0.859 15 S HN 0.549 nan 8.310 nan 0.000 0.453 16 D N 1.089 121.483 120.400 -0.010 0.000 2.092 16 D HA -0.082 4.562 4.640 0.008 0.000 0.193 16 D C 2.199 178.491 176.300 -0.014 0.000 0.994 16 D CA 1.420 55.413 54.000 -0.011 0.000 0.828 16 D CB -0.946 39.847 40.800 -0.011 0.000 0.963 16 D HN 0.304 nan 8.370 nan 0.000 0.450 17 V N 1.603 121.509 119.914 -0.013 0.000 2.282 17 V HA -0.306 3.819 4.120 0.008 0.000 0.249 17 V C 2.555 178.640 176.094 -0.015 0.000 1.057 17 V CA 2.097 64.388 62.300 -0.015 0.000 1.032 17 V CB -0.944 30.871 31.823 -0.013 0.000 0.645 17 V HN 0.223 nan 8.190 nan 0.000 0.447 18 A N -0.247 122.567 122.820 -0.011 0.000 1.908 18 A HA -0.284 4.040 4.320 0.008 0.000 0.218 18 A C 1.987 179.563 177.584 -0.014 0.000 1.181 18 A CA 2.186 54.218 52.037 -0.009 0.000 0.627 18 A CB -0.711 18.285 19.000 -0.006 0.000 0.818 18 A HN 0.560 nan 8.150 nan 0.000 0.445 19 D N -0.056 120.334 120.400 -0.016 0.000 2.104 19 D HA -0.135 4.509 4.640 0.008 0.000 0.194 19 D C 1.935 178.218 176.300 -0.027 0.000 0.994 19 D CA 1.047 55.035 54.000 -0.020 0.000 0.830 19 D CB -0.415 40.374 40.800 -0.019 0.000 0.959 19 D HN 0.431 nan 8.370 nan 0.000 0.452 20 L N 0.250 121.457 121.223 -0.027 0.000 2.012 20 L HA -0.177 4.167 4.340 0.008 0.000 0.210 20 L C 2.510 179.353 176.870 -0.045 0.000 1.073 20 L CA 0.822 55.641 54.840 -0.034 0.000 0.748 20 L CB -0.296 41.745 42.059 -0.029 0.000 0.891 20 L HN 0.086 nan 8.230 nan 0.000 0.431 21 L N -0.988 120.213 121.223 -0.036 0.000 2.083 21 L HA -0.236 4.109 4.340 0.008 0.000 0.209 21 L C 2.598 179.441 176.870 -0.045 0.000 1.083 21 L CA 0.879 55.697 54.840 -0.037 0.000 0.752 21 L CB -0.529 41.524 42.059 -0.010 0.000 0.899 21 L HN 0.317 nan 8.230 nan 0.000 0.433 22 Q N 0.955 120.733 119.800 -0.036 0.000 2.124 22 Q HA -0.204 4.141 4.340 0.008 0.000 0.202 22 Q C 2.066 178.028 176.000 -0.064 0.000 0.977 22 Q CA 1.721 57.502 55.803 -0.037 0.000 0.850 22 Q CB -0.033 28.688 28.738 -0.028 0.000 0.901 22 Q HN 0.329 nan 8.270 nan 0.000 0.429 23 K N -0.536 119.819 120.400 -0.075 0.000 2.097 23 K HA -0.190 4.135 4.320 0.008 0.000 0.205 23 K C 2.152 178.662 176.600 -0.150 0.000 1.050 23 K CA 1.330 57.559 56.287 -0.097 0.000 0.938 23 K CB -0.054 32.399 32.500 -0.079 0.000 0.718 23 K HN 0.177 nan 8.250 nan 0.000 0.442 24 Q N 1.432 121.122 119.800 -0.185 0.000 2.084 24 Q HA -0.089 4.255 4.340 0.008 0.000 0.202 24 Q C 1.889 177.609 176.000 -0.468 0.000 0.978 24 Q CA 1.179 56.760 55.803 -0.370 0.000 0.844 24 Q CB -0.200 28.341 28.738 -0.328 0.000 0.898 24 Q HN 0.281 nan 8.270 nan 0.000 0.426 25 L N -0.487 120.620 121.223 -0.193 0.000 1.989 25 L HA -0.235 4.110 4.340 0.008 0.000 0.211 25 L C 2.091 178.949 176.870 -0.020 0.000 1.071 25 L CA 1.896 56.719 54.840 -0.027 0.000 0.749 25 L CB -0.464 41.612 42.059 0.028 0.000 0.890 25 L HN 0.261 nan 8.230 nan 0.000 0.431 26 S N -1.015 114.640 115.700 -0.075 0.000 2.399 26 S HA -0.186 4.288 4.470 0.008 0.000 0.231 26 S C 1.766 176.288 174.600 -0.130 0.000 1.022 26 S CA 1.727 59.870 58.200 -0.094 0.000 0.983 26 S CB -0.280 62.849 63.200 -0.118 0.000 0.803 26 S HN 0.528 nan 8.310 nan 0.000 0.480 27 T N 0.894 115.357 114.554 -0.152 0.000 2.777 27 T HA -0.039 4.315 4.350 0.008 0.000 0.266 27 T C 1.390 176.157 174.700 0.112 0.000 1.040 27 T CA 1.078 63.119 62.100 -0.099 0.000 1.141 27 T CB -0.380 68.422 68.868 -0.111 0.000 0.868 27 T HN 0.550 nan 8.240 nan 0.000 0.444 28 Y N 1.452 121.794 120.300 0.070 0.000 2.242 28 Y HA -0.105 4.449 4.550 0.007 0.000 0.291 28 Y C 2.711 178.667 175.900 0.094 0.000 1.137 28 Y CA 0.123 58.290 58.100 0.110 0.000 1.181 28 Y CB -0.084 38.462 38.460 0.142 0.000 0.989 28 Y HN 0.185 nan 8.280 nan 0.000 0.527 29 N N 0.242 119.039 118.700 0.162 0.000 2.106 29 N HA -0.175 4.570 4.740 0.008 0.000 0.188 29 N C 1.407 176.744 175.510 -0.288 0.000 1.029 29 N CA 1.390 54.378 53.050 -0.104 0.000 0.848 29 N CB -0.571 37.887 38.487 -0.047 0.000 1.007 29 N HN 0.332 nan 8.380 nan 0.000 0.423 30 D N 0.789 121.105 120.400 -0.139 0.000 2.144 30 D HA -0.096 4.548 4.640 0.008 0.000 0.199 30 D C 1.957 178.339 176.300 0.137 0.000 0.984 30 D CA 0.263 54.193 54.000 -0.118 0.000 0.834 30 D CB -0.094 40.460 40.800 -0.409 0.000 0.955 30 D HN 0.055 nan 8.370 nan 0.000 0.465 31 L N 0.568 121.939 121.223 0.247 0.000 2.017 31 L HA -0.161 4.184 4.340 0.008 0.000 0.208 31 L C 2.145 179.055 176.870 0.066 0.000 1.073 31 L CA 2.300 57.294 54.840 0.257 0.000 0.745 31 L CB -1.080 41.123 42.059 0.240 0.000 0.894 31 L HN 0.303 nan 8.230 nan 0.000 0.432 32 H N -2.746 116.333 119.070 0.016 0.000 2.529 32 H HA 0.055 4.615 4.556 0.008 0.000 0.277 32 H C 1.858 177.126 175.328 -0.101 0.000 0.999 32 H CA 1.118 57.117 56.048 -0.082 0.000 1.256 32 H CB -0.554 29.146 29.762 -0.104 0.000 1.402 32 H HN 0.366 nan 8.280 nan 0.000 0.566 33 L N 0.059 121.108 121.223 -0.290 0.000 2.068 33 L HA -0.072 4.272 4.340 0.008 0.000 0.204 33 L C 2.310 179.101 176.870 -0.131 0.000 1.076 33 L CA 1.508 56.237 54.840 -0.184 0.000 0.753 33 L CB -0.425 41.526 42.059 -0.179 0.000 0.910 33 L HN 0.345 nan 8.230 nan 0.000 0.439 34 T N 0.133 114.643 114.554 -0.073 0.000 2.708 34 T HA -0.155 4.199 4.350 0.008 0.000 0.266 34 T C 1.873 176.419 174.700 -0.258 0.000 1.037 34 T CA 0.995 63.021 62.100 -0.124 0.000 1.146 34 T CB -0.171 68.707 68.868 0.017 0.000 0.865 34 T HN 0.002 nan 8.240 nan 0.000 0.435 35 L N 1.081 122.191 121.223 -0.190 0.000 2.043 35 L HA -0.045 4.300 4.340 0.008 0.000 0.212 35 L C 2.312 178.994 176.870 -0.314 0.000 1.075 35 L CA 1.800 56.521 54.840 -0.199 0.000 0.752 35 L CB -0.741 41.233 42.059 -0.141 0.000 0.891 35 L HN 0.080 nan 8.230 nan 0.000 0.432 36 K N -1.811 118.333 120.400 -0.427 0.000 2.155 36 K HA -0.175 4.150 4.320 0.008 0.000 0.203 36 K C 2.196 178.050 176.600 -1.242 0.000 1.052 36 K CA 1.039 56.819 56.287 -0.845 0.000 0.948 36 K CB -0.193 31.798 32.500 -0.847 0.000 0.728 36 K HN 0.451 nan 8.250 nan 0.000 0.448 37 H N -0.397 118.198 119.070 -0.790 0.000 2.321 37 H HA -0.099 4.462 4.556 0.007 0.000 0.300 37 H C 1.789 176.942 175.328 -0.291 0.000 1.087 37 H CA 2.149 57.935 56.048 -0.436 0.000 1.319 37 H CB -0.219 29.439 29.762 -0.173 0.000 1.379 37 H HN 0.034 nan 8.280 nan 0.000 0.501 38 V N -0.413 119.283 119.914 -0.363 0.000 2.358 38 V HA -0.195 3.929 4.120 0.008 0.000 0.246 38 V C 2.296 178.131 176.094 -0.431 0.000 1.047 38 V CA 2.510 64.536 62.300 -0.458 0.000 1.035 38 V CB -0.926 30.665 31.823 -0.385 0.000 0.658 38 V HN 0.667 nan 8.190 nan 0.000 0.452 39 H N -0.600 118.173 119.070 -0.495 0.000 2.321 39 H HA -0.229 4.332 4.556 0.007 0.000 0.295 39 H C 1.923 177.087 175.328 -0.274 0.000 1.102 39 H CA 2.932 58.700 56.048 -0.467 0.000 1.266 39 H CB -0.249 29.157 29.762 -0.594 0.000 1.363 39 H HN 0.610 nan 8.280 nan 0.000 0.492 40 W N 0.039 121.312 121.300 -0.045 0.000 2.699 40 W HA 0.061 4.726 4.660 0.009 0.000 0.249 40 W C 0.791 177.227 176.519 -0.138 0.000 1.280 40 W CA 0.499 57.810 57.345 -0.057 0.000 1.345 40 W CB -0.666 28.751 29.460 -0.072 0.000 1.128 40 W HN 0.394 nan 8.180 nan 0.000 0.642 41 N N -1.120 117.556 118.700 -0.041 0.000 2.177 41 N HA 0.068 4.813 4.740 0.008 0.000 0.218 41 N C -0.392 175.070 175.510 -0.079 0.000 1.182 41 N CA -0.019 53.001 53.050 -0.051 0.000 0.882 41 N CB 1.009 39.484 38.487 -0.019 0.000 1.052 41 N HN -0.330 nan 8.380 nan 0.000 0.519 42 V N 1.764 121.571 119.914 -0.177 0.000 2.546 42 V HA 0.484 4.608 4.120 0.008 0.000 0.284 42 V C 0.430 176.457 176.094 -0.111 0.000 1.050 42 V CA -0.667 61.584 62.300 -0.082 0.000 0.981 42 V CB 0.950 32.745 31.823 -0.047 0.000 0.990 42 V HN -0.026 nan 8.190 nan 0.000 0.474 43 V N 1.108 120.995 119.914 -0.046 0.000 3.167 43 V HA 1.155 5.280 4.120 0.008 0.000 0.310 43 V C -0.058 176.071 176.094 0.058 0.000 1.207 43 V CA -0.102 62.093 62.300 -0.176 0.000 1.059 43 V CB 1.518 33.245 31.823 -0.160 0.000 1.079 43 V HN 1.843 nan 8.190 nan 0.000 0.446 44 G N 0.617 109.483 108.800 0.110 0.000 2.392 44 G HA2 0.168 4.133 3.960 0.008 0.000 0.677 44 G HA3 0.168 4.133 3.960 0.008 0.000 0.677 44 G C -2.532 172.500 174.900 0.220 0.000 1.334 44 G CA -0.039 45.148 45.100 0.145 0.000 0.961 44 G HN 0.717 nan 8.290 nan 0.000 0.616 45 P HA -0.036 nan 4.420 nan 0.000 0.218 45 P C 1.102 178.413 177.300 0.018 0.000 1.146 45 P CA 1.774 64.918 63.100 0.073 0.000 0.813 45 P CB 0.077 31.800 31.700 0.039 0.000 0.778 46 N N -1.185 117.533 118.700 0.031 0.000 2.291 46 N HA 0.023 4.767 4.740 0.008 0.000 0.244 46 N C 0.999 176.465 175.510 -0.074 0.000 1.216 46 N CA -0.380 52.641 53.050 -0.048 0.000 0.879 46 N CB -0.874 37.618 38.487 0.009 0.000 1.167 46 N HN 0.180 nan 8.380 nan 0.000 0.515 47 F N 0.559 120.463 119.950 -0.078 0.000 2.202 47 F HA 0.123 4.654 4.527 0.007 0.000 0.301 47 F C 1.673 177.346 175.800 -0.211 0.000 1.082 47 F CA 0.536 58.461 58.000 -0.124 0.000 1.313 47 F CB -0.376 38.536 39.000 -0.146 0.000 1.024 47 F HN -0.071 nan 8.300 nan 0.000 0.495 48 I N 1.256 121.086 120.570 -1.234 0.000 2.454 48 I HA -0.179 3.996 4.170 0.008 0.000 0.254 48 I C 2.749 178.674 176.117 -0.320 0.000 1.156 48 I CA 1.311 62.067 61.300 -0.906 0.000 1.433 48 I CB -1.124 36.333 38.000 -0.906 0.000 1.082 48 I HN 0.448 nan 8.210 nan 0.000 0.432 49 G N 0.214 108.884 108.800 -0.217 0.000 2.422 49 G HA2 -0.152 3.812 3.960 0.008 0.000 0.218 49 G HA3 -0.152 3.812 3.960 0.008 0.000 0.218 49 G C 1.641 176.544 174.900 0.006 0.000 1.140 49 G CA 0.590 45.651 45.100 -0.064 0.000 0.775 49 G HN 0.266 nan 8.290 nan 0.000 0.545 50 V N 0.154 120.065 119.914 -0.006 0.000 2.591 50 V HA -0.076 4.049 4.120 0.008 0.000 0.249 50 V C 2.420 178.558 176.094 0.073 0.000 1.053 50 V CA 1.559 63.846 62.300 -0.022 0.000 1.068 50 V CB -0.531 31.254 31.823 -0.062 0.000 0.689 50 V HN 0.337 nan 8.190 nan 0.000 0.462 51 H N 1.129 120.136 119.070 -0.106 0.000 2.270 51 H HA -0.121 4.440 4.556 0.007 0.000 0.299 51 H C 2.329 177.676 175.328 0.031 0.000 1.077 51 H CA 1.926 57.901 56.048 -0.121 0.000 1.294 51 H CB -0.235 29.447 29.762 -0.134 0.000 1.371 51 H HN 0.494 nan 8.280 nan 0.000 0.491 52 E N -0.445 119.835 120.200 0.134 0.000 2.333 52 E HA -0.168 4.187 4.350 0.008 0.000 0.198 52 E C 1.996 178.612 176.600 0.027 0.000 1.007 52 E CA 0.746 57.183 56.400 0.061 0.000 0.845 52 E CB -0.018 29.681 29.700 -0.001 0.000 0.766 52 E HN 0.458 nan 8.360 nan 0.000 0.507 53 M N -0.016 119.608 119.600 0.041 0.000 2.357 53 M HA 0.007 4.491 4.480 0.008 0.000 0.266 53 M C 1.837 178.252 176.300 0.191 0.000 1.095 53 M CA 1.099 56.426 55.300 0.046 0.000 1.156 53 M CB 0.346 32.946 32.600 0.001 0.000 1.365 53 M HN 0.053 nan 8.290 nan 0.000 0.447 54 I N 0.253 120.923 120.570 0.167 0.000 2.333 54 I HA -0.231 3.944 4.170 0.008 0.000 0.246 54 I C 1.630 177.750 176.117 0.004 0.000 1.106 54 I CA 0.688 62.064 61.300 0.127 0.000 1.411 54 I CB -0.643 37.422 38.000 0.108 0.000 1.082 54 I HN 0.232 nan 8.210 nan 0.000 0.420 55 D N 1.603 122.024 120.400 0.035 0.000 2.154 55 D HA -0.186 4.458 4.640 0.008 0.000 0.190 55 D C -0.527 175.721 176.300 -0.087 0.000 1.003 55 D CA 1.767 55.742 54.000 -0.042 0.000 0.849 55 D CB -1.686 39.119 40.800 0.008 0.000 0.942 55 D HN 0.308 nan 8.370 nan 0.000 0.446 56 P HA -0.086 nan 4.420 nan 0.000 0.225 56 P C 1.415 178.620 177.300 -0.159 0.000 1.156 56 P CA 1.178 64.221 63.100 -0.094 0.000 0.787 56 P CB 0.196 31.864 31.700 -0.054 0.000 0.802 57 Q N 0.567 120.253 119.800 -0.190 0.000 2.123 57 Q HA -0.054 4.291 4.340 0.008 0.000 0.199 57 Q C 2.032 177.817 176.000 -0.359 0.000 0.966 57 Q CA 1.265 56.851 55.803 -0.360 0.000 0.845 57 Q CB -1.133 27.162 28.738 -0.739 0.000 0.907 57 Q HN -0.040 nan 8.270 nan 0.000 0.439 58 V N 0.818 120.566 119.914 -0.276 0.000 2.358 58 V HA -0.227 3.898 4.120 0.008 0.000 0.246 58 V C 2.263 178.185 176.094 -0.286 0.000 1.047 58 V CA 1.996 64.149 62.300 -0.245 0.000 1.035 58 V CB -0.675 31.021 31.823 -0.211 0.000 0.658 58 V HN 0.492 nan 8.190 nan 0.000 0.452 59 E N 0.472 120.518 120.200 -0.257 0.000 2.038 59 E HA -0.263 4.091 4.350 0.008 0.000 0.195 59 E C 1.986 178.386 176.600 -0.334 0.000 1.000 59 E CA 1.792 58.043 56.400 -0.248 0.000 0.803 59 E CB -0.505 29.085 29.700 -0.183 0.000 0.750 59 E HN 0.332 nan 8.360 nan 0.000 0.448 60 L N -0.127 120.850 121.223 -0.410 0.000 2.017 60 L HA -0.124 4.220 4.340 0.008 0.000 0.208 60 L C 2.506 178.767 176.870 -1.015 0.000 1.073 60 L CA 1.441 55.877 54.840 -0.674 0.000 0.745 60 L CB -0.689 40.972 42.059 -0.663 0.000 0.894 60 L HN 0.174 nan 8.230 nan 0.000 0.432 61 V N -0.661 118.788 119.914 -0.774 0.000 2.407 61 V HA -0.272 3.853 4.120 0.008 0.000 0.248 61 V C 2.631 178.470 176.094 -0.426 0.000 1.055 61 V CA 1.662 63.573 62.300 -0.648 0.000 1.049 61 V CB -0.617 31.010 31.823 -0.327 0.000 0.662 61 V HN 0.425 nan 8.190 nan 0.000 0.455 62 R N 0.105 120.348 120.500 -0.428 0.000 2.096 62 R HA -0.085 4.259 4.340 0.008 0.000 0.235 62 R C 2.460 178.606 176.300 -0.257 0.000 1.127 62 R CA 1.392 57.222 56.100 -0.450 0.000 0.968 62 R CB -0.719 29.260 30.300 -0.534 0.000 0.861 62 R HN 0.590 nan 8.270 nan 0.000 0.440 63 G N 0.084 108.715 108.800 -0.281 0.000 2.402 63 G HA2 -0.242 3.723 3.960 0.008 0.000 0.216 63 G HA3 -0.242 3.723 3.960 0.008 0.000 0.216 63 G C 0.897 175.784 174.900 -0.023 0.000 1.162 63 G CA 0.434 45.442 45.100 -0.152 0.000 0.777 63 G HN 0.202 nan 8.290 nan 0.000 0.539 64 Y N 1.417 121.526 120.300 -0.318 0.000 2.165 64 Y HA -0.009 4.545 4.550 0.007 0.000 0.286 64 Y C 3.127 178.993 175.900 -0.056 0.000 1.155 64 Y CA 0.145 57.980 58.100 -0.442 0.000 1.164 64 Y CB -1.135 36.554 38.460 -1.286 0.000 0.978 64 Y HN 0.274 nan 8.280 nan 0.000 0.513 65 A N 0.146 123.049 122.820 0.138 0.000 1.933 65 A HA -0.181 4.143 4.320 0.008 0.000 0.218 65 A C 1.993 179.694 177.584 0.195 0.000 1.175 65 A CA 1.948 54.159 52.037 0.291 0.000 0.628 65 A CB -0.654 18.492 19.000 0.244 0.000 0.814 65 A HN 0.328 nan 8.150 nan 0.000 0.444 66 D N -0.178 120.291 120.400 0.114 0.000 2.117 66 D HA -0.117 4.528 4.640 0.008 0.000 0.197 66 D C 1.967 178.337 176.300 0.117 0.000 0.987 66 D CA 1.488 55.542 54.000 0.089 0.000 0.829 66 D CB -0.384 40.443 40.800 0.044 0.000 0.961 66 D HN 0.674 nan 8.370 nan 0.000 0.460 67 E N 0.254 120.551 120.200 0.161 0.000 2.051 67 E HA -0.106 4.248 4.350 0.008 0.000 0.192 67 E C 2.313 179.011 176.600 0.164 0.000 0.991 67 E CA 0.700 57.201 56.400 0.169 0.000 0.799 67 E CB 0.026 29.870 29.700 0.241 0.000 0.748 67 E HN 0.071 nan 8.360 nan 0.000 0.449 68 V N 1.590 121.647 119.914 0.239 0.000 2.343 68 V HA -0.282 3.842 4.120 0.008 0.000 0.247 68 V C 2.363 178.528 176.094 0.119 0.000 1.051 68 V CA 1.853 64.269 62.300 0.192 0.000 1.036 68 V CB -0.808 31.178 31.823 0.272 0.000 0.654 68 V HN 0.328 nan 8.190 nan 0.000 0.451 69 A N -0.256 122.638 122.820 0.123 0.000 1.883 69 A HA -0.245 4.080 4.320 0.008 0.000 0.217 69 A C 2.192 179.812 177.584 0.060 0.000 1.186 69 A CA 1.897 53.983 52.037 0.081 0.000 0.624 69 A CB -0.500 18.548 19.000 0.080 0.000 0.822 69 A HN 0.610 nan 8.150 nan 0.000 0.444 70 E N -1.011 119.228 120.200 0.064 0.000 2.153 70 E HA -0.211 4.144 4.350 0.008 0.000 0.194 70 E C 2.237 178.860 176.600 0.039 0.000 0.988 70 E CA 1.198 57.626 56.400 0.047 0.000 0.811 70 E CB -0.139 29.590 29.700 0.048 0.000 0.746 70 E HN 0.480 nan 8.360 nan 0.000 0.466 71 R N 1.434 121.961 120.500 0.045 0.000 2.075 71 R HA -0.049 4.296 4.340 0.008 0.000 0.232 71 R C 2.111 178.424 176.300 0.022 0.000 1.126 71 R CA 1.007 57.125 56.100 0.030 0.000 0.963 71 R CB -0.522 29.796 30.300 0.029 0.000 0.858 71 R HN 0.120 nan 8.270 nan 0.000 0.435 72 I N 0.358 120.944 120.570 0.026 0.000 2.208 72 I HA -0.276 3.899 4.170 0.008 0.000 0.245 72 I C 2.224 178.349 176.117 0.014 0.000 1.097 72 I CA 1.498 62.809 61.300 0.017 0.000 1.363 72 I CB -0.402 37.610 38.000 0.020 0.000 1.051 72 I HN 0.315 nan 8.210 nan 0.000 0.413 73 A N 0.066 122.897 122.820 0.019 0.000 1.930 73 A HA -0.172 4.152 4.320 0.008 0.000 0.217 73 A C 2.341 179.933 177.584 0.013 0.000 1.175 73 A CA 2.160 54.206 52.037 0.015 0.000 0.627 73 A CB -0.997 18.014 19.000 0.019 0.000 0.815 73 A HN 0.366 nan 8.150 nan 0.000 0.443 74 T N 0.541 115.104 114.554 0.014 0.000 2.803 74 T HA -0.070 4.284 4.350 0.008 0.000 0.269 74 T C 1.488 176.192 174.700 0.007 0.000 1.052 74 T CA 1.281 63.388 62.100 0.011 0.000 1.136 74 T CB -0.334 68.541 68.868 0.012 0.000 0.864 74 T HN 0.370 nan 8.240 nan 0.000 0.467 75 L N 0.207 121.434 121.223 0.006 0.000 2.599 75 L HA 0.219 4.564 4.340 0.008 0.000 0.230 75 L C 1.922 178.794 176.870 0.002 0.000 1.141 75 L CA 0.430 55.272 54.840 0.003 0.000 0.877 75 L CB -0.377 41.683 42.059 0.001 0.000 1.009 75 L HN 0.507 nan 8.230 nan 0.000 0.447 76 G N -0.521 108.282 108.800 0.004 0.000 2.157 76 G HA2 -0.197 3.767 3.960 0.008 0.000 0.239 76 G HA3 -0.197 3.767 3.960 0.008 0.000 0.239 76 G C 0.220 175.122 174.900 0.003 0.000 0.982 76 G CA -0.237 44.865 45.100 0.003 0.000 0.650 76 G HN 0.136 nan 8.290 nan 0.000 0.527 77 K N 0.321 120.723 120.400 0.004 0.000 2.185 77 K HA 0.685 5.010 4.320 0.008 0.000 0.240 77 K C -0.071 176.532 176.600 0.005 0.000 0.983 77 K CA -0.506 55.782 56.287 0.003 0.000 0.873 77 K CB 1.570 34.070 32.500 0.001 0.000 1.118 77 K HN 0.160 nan 8.250 nan 0.000 0.441 78 S N 3.023 118.725 115.700 0.004 0.000 2.411 78 S HA 0.310 4.785 4.470 0.008 0.000 0.294 78 S C -2.157 172.447 174.600 0.007 0.000 1.115 78 S CA -1.283 56.920 58.200 0.006 0.000 1.071 78 S CB 0.158 63.360 63.200 0.004 0.000 0.967 78 S HN 0.240 nan 8.310 nan 0.000 0.488 79 P HA 0.260 nan 4.420 nan 0.000 0.276 79 P C -1.184 176.124 177.300 0.013 0.000 1.230 79 P CA -0.421 62.689 63.100 0.016 0.000 0.776 79 P CB 0.556 32.272 31.700 0.027 0.000 0.888 80 K N 1.426 121.831 120.400 0.008 0.000 2.293 80 K HA 0.490 4.815 4.320 0.008 0.000 0.267 80 K C 0.893 177.498 176.600 0.008 0.000 1.010 80 K CA -0.469 55.820 56.287 0.004 0.000 0.875 80 K CB 1.319 33.815 32.500 -0.007 0.000 1.106 80 K HN 0.606 nan 8.250 nan 0.000 0.450 81 G N 1.849 110.658 108.800 0.014 0.000 3.735 81 G HA2 -0.017 3.948 3.960 0.008 0.000 0.283 81 G HA3 -0.017 3.948 3.960 0.008 0.000 0.283 81 G C 0.314 175.222 174.900 0.014 0.000 1.007 81 G CA -0.252 44.861 45.100 0.022 0.000 0.821 81 G HN 0.603 nan 8.290 nan 0.000 0.505 82 T N -1.772 112.783 114.554 0.002 0.000 2.882 82 T HA 0.379 4.733 4.350 0.008 0.000 0.287 82 T C -1.367 173.324 174.700 -0.014 0.000 1.014 82 T CA -1.261 60.839 62.100 -0.001 0.000 1.049 82 T CB 2.224 71.090 68.868 -0.003 0.000 1.001 82 T HN -0.182 nan 8.240 nan 0.000 0.525 83 P HA -0.002 nan 4.420 nan 0.000 0.216 83 P C 1.834 179.111 177.300 -0.037 0.000 1.150 83 P CA 1.288 64.372 63.100 -0.026 0.000 0.837 83 P CB -0.401 31.291 31.700 -0.013 0.000 0.786 84 G N -0.030 108.753 108.800 -0.028 0.000 2.422 84 G HA2 -0.249 3.715 3.960 0.008 0.000 0.218 84 G HA3 -0.249 3.715 3.960 0.008 0.000 0.218 84 G C 1.642 176.517 174.900 -0.041 0.000 1.146 84 G CA 0.906 45.987 45.100 -0.032 0.000 0.769 84 G HN 0.318 nan 8.290 nan 0.000 0.547 85 A N 0.834 123.631 122.820 -0.038 0.000 1.902 85 A HA 0.035 4.360 4.320 0.008 0.000 0.217 85 A C 2.400 179.944 177.584 -0.066 0.000 1.181 85 A CA 1.323 53.334 52.037 -0.044 0.000 0.623 85 A CB -0.336 18.645 19.000 -0.031 0.000 0.818 85 A HN 0.390 nan 8.150 nan 0.000 0.443 86 I N 0.493 121.017 120.570 -0.076 0.000 2.179 86 I HA -0.235 3.939 4.170 0.008 0.000 0.242 86 I C 2.319 178.347 176.117 -0.148 0.000 1.088 86 I CA 1.760 62.990 61.300 -0.117 0.000 1.357 86 I CB -0.464 37.463 38.000 -0.121 0.000 1.051 86 I HN 0.518 nan 8.210 nan 0.000 0.409 87 I N -1.066 119.432 120.570 -0.120 0.000 3.176 87 I HA -0.099 4.075 4.170 0.008 0.000 0.275 87 I C 2.240 178.293 176.117 -0.106 0.000 1.298 87 I CA 0.947 62.172 61.300 -0.125 0.000 1.445 87 I CB -0.307 37.639 38.000 -0.090 0.000 1.075 87 I HN 0.088 nan 8.210 nan 0.000 0.482 88 K N 2.056 122.401 120.400 -0.091 0.000 2.020 88 K HA -0.058 4.267 4.320 0.008 0.000 0.206 88 K C 1.601 178.149 176.600 -0.087 0.000 1.038 88 K CA 1.706 57.949 56.287 -0.074 0.000 0.947 88 K CB -0.293 32.173 32.500 -0.057 0.000 0.744 88 K HN 0.159 nan 8.250 nan 0.000 0.442 89 D N 0.449 120.791 120.400 -0.095 0.000 2.149 89 D HA -0.127 4.517 4.640 0.008 0.000 0.198 89 D C 0.631 176.849 176.300 -0.137 0.000 0.990 89 D CA 0.823 54.762 54.000 -0.102 0.000 0.839 89 D CB -0.186 40.551 40.800 -0.105 0.000 0.948 89 D HN 0.076 nan 8.370 nan 0.000 0.460 90 R N -1.226 119.161 120.500 -0.188 0.000 3.340 90 R HA -0.266 4.078 4.340 0.008 0.000 0.649 90 R C 1.023 177.140 176.300 -0.304 0.000 0.241 90 R CA 2.052 57.987 56.100 -0.275 0.000 1.993 90 R CB -1.015 29.160 30.300 -0.207 0.000 0.816 90 R HN 0.368 nan 8.270 nan 0.000 0.640 91 T N -6.441 107.889 114.554 -0.372 0.000 3.786 91 T HA 0.205 4.559 4.350 0.008 0.000 0.312 91 T C -0.511 174.202 174.700 0.022 0.000 0.902 91 T CA 0.099 62.075 62.100 -0.207 0.000 1.133 91 T CB -0.296 68.396 68.868 -0.292 0.000 1.109 91 T HN 0.930 nan 8.240 nan 0.000 0.521 92 W N 1.250 122.551 121.300 0.003 0.000 3.083 92 W HA 0.818 5.482 4.660 0.006 0.000 0.333 92 W C -1.665 174.862 176.519 0.013 0.000 1.217 92 W CA -1.154 56.201 57.345 0.015 0.000 1.170 92 W CB 0.349 29.832 29.460 0.038 0.000 1.437 92 W HN -0.197 nan 8.180 nan 0.000 0.557 93 D N 1.885 122.448 120.400 0.271 0.000 2.533 93 D HA -0.067 4.577 4.640 0.008 0.000 0.236 93 D C -0.216 176.224 176.300 0.233 0.000 1.137 93 D CA 0.830 54.924 54.000 0.157 0.000 0.867 93 D CB 0.527 41.393 40.800 0.109 0.000 1.170 93 D HN 0.498 nan 8.370 nan 0.000 0.474 94 D N 1.319 121.779 120.400 0.100 0.000 2.662 94 D HA -0.184 4.460 4.640 0.008 0.000 0.237 94 D C -0.224 176.186 176.300 0.183 0.000 1.154 94 D CA 0.284 54.352 54.000 0.114 0.000 0.861 94 D CB -0.044 40.777 40.800 0.034 0.000 1.146 94 D HN 0.186 nan 8.370 nan 0.000 0.518 95 Y N 2.934 123.337 120.300 0.170 0.000 2.954 95 Y HA -0.156 4.399 4.550 0.007 0.000 0.351 95 Y C 1.345 177.254 175.900 0.015 0.000 1.282 95 Y CA 1.009 59.167 58.100 0.097 0.000 1.614 95 Y CB 0.330 38.814 38.460 0.039 0.000 1.183 95 Y HN 0.436 nan 8.280 nan 0.000 0.566 96 S N 2.867 118.356 115.700 -0.351 0.000 2.602 96 S HA 0.304 4.779 4.470 0.008 0.000 0.240 96 S C -0.536 173.953 174.600 -0.185 0.000 0.992 96 S CA -0.439 57.652 58.200 -0.183 0.000 0.971 96 S CB -0.269 62.857 63.200 -0.124 0.000 0.855 96 S HN 0.239 nan 8.310 nan 0.000 0.481 97 V N 2.439 122.174 119.914 -0.298 0.000 2.350 97 V HA 0.492 4.616 4.120 0.008 0.000 0.276 97 V C 0.087 176.365 176.094 0.307 0.000 1.028 97 V CA -0.419 61.806 62.300 -0.125 0.000 0.860 97 V CB 1.177 32.770 31.823 -0.384 0.000 0.990 97 V HN 0.242 nan 8.190 nan 0.000 0.453 98 E N 2.655 122.991 120.200 0.227 0.000 3.400 98 E HA 0.379 4.733 4.350 0.008 0.000 0.416 98 E C 0.679 177.450 176.600 0.286 0.000 0.439 98 E CA -0.624 55.969 56.400 0.321 0.000 2.569 98 E CB 0.121 29.947 29.700 0.210 0.000 2.190 98 E HN 0.484 nan 8.360 nan 0.000 0.497 99 R N 1.858 122.465 120.500 0.179 0.000 2.446 99 R HA 0.010 4.355 4.340 0.008 0.000 0.325 99 R C -0.795 175.586 176.300 0.135 0.000 0.997 99 R CA 0.702 56.893 56.100 0.151 0.000 1.010 99 R CB -0.341 30.002 30.300 0.073 0.000 0.946 99 R HN 0.339 nan 8.270 nan 0.000 0.422 100 D N 1.144 121.668 120.400 0.206 0.000 2.677 100 D HA 0.127 4.772 4.640 0.008 0.000 0.298 100 D C -0.522 175.880 176.300 0.169 0.000 1.250 100 D CA -0.248 53.809 54.000 0.095 0.000 0.888 100 D CB 1.830 42.566 40.800 -0.106 0.000 1.397 100 D HN 0.543 nan 8.370 nan 0.000 0.461 101 T N -1.778 112.832 114.554 0.093 0.000 2.701 101 T HA 0.168 4.523 4.350 0.008 0.000 0.303 101 T C 1.577 176.377 174.700 0.166 0.000 1.030 101 T CA -0.353 61.810 62.100 0.105 0.000 1.010 101 T CB 0.510 69.411 68.868 0.055 0.000 1.007 101 T HN 0.075 nan 8.240 nan 0.000 0.532 102 V N 2.166 122.156 119.914 0.126 0.000 2.358 102 V HA -0.142 3.982 4.120 0.008 0.000 0.246 102 V C 3.098 179.234 176.094 0.071 0.000 1.047 102 V CA 2.010 64.372 62.300 0.103 0.000 1.035 102 V CB -0.888 30.971 31.823 0.061 0.000 0.658 102 V HN 0.980 nan 8.190 nan 0.000 0.452 103 Q N 0.970 120.801 119.800 0.052 0.000 2.119 103 Q HA -0.130 4.215 4.340 0.008 0.000 0.201 103 Q C 2.187 178.204 176.000 0.029 0.000 0.972 103 Q CA 2.111 57.934 55.803 0.033 0.000 0.847 103 Q CB -0.894 27.861 28.738 0.029 0.000 0.903 103 Q HN 0.512 nan 8.270 nan 0.000 0.433 104 A N 1.781 124.611 122.820 0.017 0.000 1.908 104 A HA -0.211 4.113 4.320 0.008 0.000 0.218 104 A C 2.058 179.618 177.584 -0.040 0.000 1.181 104 A CA 1.580 53.593 52.037 -0.040 0.000 0.627 104 A CB -0.853 18.091 19.000 -0.094 0.000 0.818 104 A HN 0.456 nan 8.150 nan 0.000 0.445 105 H N -1.239 117.872 119.070 0.068 0.000 2.363 105 H HA -0.014 4.546 4.556 0.008 0.000 0.301 105 H C 2.002 177.391 175.328 0.102 0.000 1.074 105 H CA 1.625 57.754 56.048 0.134 0.000 1.354 105 H CB -0.183 29.651 29.762 0.120 0.000 1.397 105 H HN 0.335 nan 8.280 nan 0.000 0.516 106 L N 0.628 121.935 121.223 0.141 0.000 2.141 106 L HA -0.064 4.281 4.340 0.008 0.000 0.209 106 L C 2.701 179.595 176.870 0.041 0.000 1.094 106 L CA 1.407 56.266 54.840 0.032 0.000 0.763 106 L CB -0.958 41.050 42.059 -0.084 0.000 0.908 106 L HN 0.171 nan 8.230 nan 0.000 0.437 107 A N -0.676 122.169 122.820 0.042 0.000 1.877 107 A HA -0.150 4.174 4.320 0.008 0.000 0.216 107 A C 2.511 180.123 177.584 0.047 0.000 1.186 107 A CA 1.802 53.857 52.037 0.030 0.000 0.620 107 A CB -0.947 18.060 19.000 0.012 0.000 0.822 107 A HN 0.380 nan 8.150 nan 0.000 0.443 108 A N -0.500 122.359 122.820 0.064 0.000 1.883 108 A HA -0.082 4.243 4.320 0.008 0.000 0.217 108 A C 2.097 179.773 177.584 0.154 0.000 1.186 108 A CA 1.677 53.760 52.037 0.077 0.000 0.624 108 A CB -0.617 18.413 19.000 0.050 0.000 0.822 108 A HN 0.406 nan 8.150 nan 0.000 0.444 109 L N 0.178 121.532 121.223 0.219 0.000 2.042 109 L HA -0.211 4.134 4.340 0.008 0.000 0.210 109 L C 2.202 179.195 176.870 0.205 0.000 1.076 109 L CA 2.584 57.555 54.840 0.217 0.000 0.749 109 L CB -1.416 40.756 42.059 0.189 0.000 0.893 109 L HN 0.519 nan 8.230 nan 0.000 0.432 110 D N -0.449 120.019 120.400 0.114 0.000 2.106 110 D HA -0.219 4.425 4.640 0.008 0.000 0.191 110 D C 2.156 178.530 176.300 0.123 0.000 0.997 110 D CA 1.262 55.322 54.000 0.099 0.000 0.834 110 D CB 0.082 40.911 40.800 0.049 0.000 0.956 110 D HN 0.106 nan 8.370 nan 0.000 0.448 111 L N 0.078 121.345 121.223 0.074 0.000 2.046 111 L HA -0.113 4.231 4.340 0.008 0.000 0.208 111 L C 2.680 179.554 176.870 0.007 0.000 1.077 111 L CA 0.830 55.697 54.840 0.046 0.000 0.747 111 L CB -1.011 41.063 42.059 0.025 0.000 0.896 111 L HN 0.042 nan 8.230 nan 0.000 0.432 112 V N -1.714 118.155 119.914 -0.076 0.000 2.332 112 V HA -0.332 3.792 4.120 0.008 0.000 0.248 112 V C 2.263 178.217 176.094 -0.234 0.000 1.055 112 V CA 1.652 63.734 62.300 -0.363 0.000 1.038 112 V CB -0.785 30.637 31.823 -0.669 0.000 0.651 112 V HN 0.344 nan 8.190 nan 0.000 0.450 113 Y N 0.507 120.760 120.300 -0.078 0.000 2.421 113 Y HA -0.090 4.463 4.550 0.006 0.000 0.292 113 Y C 2.546 178.487 175.900 0.068 0.000 1.136 113 Y CA 1.074 59.196 58.100 0.038 0.000 1.255 113 Y CB -0.381 38.153 38.460 0.124 0.000 0.991 113 Y HN 0.292 nan 8.280 nan 0.000 0.552 114 N N -0.325 118.472 118.700 0.161 0.000 2.084 114 N HA -0.139 4.606 4.740 0.008 0.000 0.190 114 N C 2.173 177.743 175.510 0.100 0.000 1.030 114 N CA 1.458 54.583 53.050 0.124 0.000 0.849 114 N CB -0.726 37.817 38.487 0.093 0.000 1.012 114 N HN 0.451 nan 8.380 nan 0.000 0.423 115 G N 0.871 109.722 108.800 0.086 0.000 2.402 115 G HA2 -0.136 3.828 3.960 0.008 0.000 0.216 115 G HA3 -0.136 3.828 3.960 0.008 0.000 0.216 115 G C 1.806 176.771 174.900 0.108 0.000 1.162 115 G CA 0.649 45.813 45.100 0.107 0.000 0.777 115 G HN 0.159 nan 8.290 nan 0.000 0.539 116 V N 1.368 121.331 119.914 0.083 0.000 2.255 116 V HA -0.212 3.912 4.120 0.008 0.000 0.247 116 V C 2.800 178.956 176.094 0.103 0.000 1.051 116 V CA 1.835 64.183 62.300 0.080 0.000 1.018 116 V CB -0.476 31.316 31.823 -0.053 0.000 0.641 116 V HN 0.393 nan 8.190 nan 0.000 0.445 117 I N -0.549 120.097 120.570 0.126 0.000 2.286 117 I HA -0.198 3.976 4.170 0.008 0.000 0.248 117 I C 2.705 178.884 176.117 0.103 0.000 1.115 117 I CA 1.357 62.743 61.300 0.144 0.000 1.392 117 I CB -0.375 37.730 38.000 0.175 0.000 1.065 117 I HN 0.335 nan 8.210 nan 0.000 0.418 118 E N 0.909 121.163 120.200 0.089 0.000 2.047 118 E HA -0.206 4.148 4.350 0.008 0.000 0.191 118 E C 1.734 178.368 176.600 0.055 0.000 0.987 118 E CA 1.333 57.774 56.400 0.068 0.000 0.799 118 E CB -0.168 29.570 29.700 0.064 0.000 0.752 118 E HN 0.398 nan 8.360 nan 0.000 0.449 119 D N -0.358 120.076 120.400 0.057 0.000 2.149 119 D HA -0.112 4.532 4.640 0.008 0.000 0.198 119 D C 1.857 178.173 176.300 0.026 0.000 0.990 119 D CA 1.379 55.400 54.000 0.035 0.000 0.839 119 D CB -0.397 40.421 40.800 0.031 0.000 0.948 119 D HN 0.166 nan 8.370 nan 0.000 0.460 120 T N 0.407 114.990 114.554 0.048 0.000 2.737 120 T HA -0.122 4.233 4.350 0.008 0.000 0.265 120 T C 2.013 176.737 174.700 0.041 0.000 1.038 120 T CA 0.965 63.097 62.100 0.053 0.000 1.144 120 T CB -0.004 68.929 68.868 0.107 0.000 0.866 120 T HN -0.043 nan 8.240 nan 0.000 0.434 121 R N 1.227 121.755 120.500 0.048 0.000 2.091 121 R HA 0.003 4.347 4.340 0.008 0.000 0.238 121 R C 2.376 178.689 176.300 0.022 0.000 1.136 121 R CA 1.466 57.587 56.100 0.036 0.000 0.959 121 R CB -0.171 30.153 30.300 0.040 0.000 0.856 121 R HN 0.380 nan 8.270 nan 0.000 0.437 122 K N -0.884 119.527 120.400 0.019 0.000 2.062 122 K HA 0.011 4.335 4.320 0.008 0.000 0.205 122 K C 2.117 178.718 176.600 0.002 0.000 1.051 122 K CA 1.555 57.849 56.287 0.010 0.000 0.941 122 K CB -0.034 32.472 32.500 0.010 0.000 0.719 122 K HN 0.043 nan 8.250 nan 0.000 0.440 123 S N 1.346 117.045 115.700 -0.002 0.000 2.399 123 S HA -0.067 4.408 4.470 0.008 0.000 0.231 123 S C 1.909 176.502 174.600 -0.013 0.000 1.022 123 S CA 0.930 59.122 58.200 -0.013 0.000 0.983 123 S CB -0.185 63.001 63.200 -0.023 0.000 0.803 123 S HN 0.213 nan 8.310 nan 0.000 0.480 124 I N 1.123 121.689 120.570 -0.006 0.000 2.315 124 I HA -0.148 4.027 4.170 0.008 0.000 0.248 124 I C 2.679 178.791 176.117 -0.008 0.000 1.117 124 I CA 1.142 62.436 61.300 -0.010 0.000 1.404 124 I CB -0.281 37.718 38.000 -0.002 0.000 1.071 124 I HN 0.382 nan 8.210 nan 0.000 0.419 125 E N 1.498 121.696 120.200 -0.003 0.000 2.072 125 E HA -0.209 4.145 4.350 0.008 0.000 0.190 125 E C 2.112 178.709 176.600 -0.005 0.000 0.982 125 E CA 1.035 57.434 56.400 -0.002 0.000 0.803 125 E CB 0.176 29.877 29.700 0.001 0.000 0.755 125 E HN 0.391 nan 8.360 nan 0.000 0.453 126 K N 0.232 120.628 120.400 -0.007 0.000 2.097 126 K HA -0.110 4.215 4.320 0.008 0.000 0.206 126 K C 2.197 178.791 176.600 -0.011 0.000 1.049 126 K CA 0.948 57.230 56.287 -0.008 0.000 0.933 126 K CB -0.069 32.425 32.500 -0.010 0.000 0.717 126 K HN 0.220 nan 8.250 nan 0.000 0.442 127 L N 0.833 122.047 121.223 -0.014 0.000 2.291 127 L HA -0.113 4.232 4.340 0.008 0.000 0.214 127 L C 2.357 179.219 176.870 -0.015 0.000 1.120 127 L CA 0.500 55.330 54.840 -0.017 0.000 0.799 127 L CB -0.330 41.715 42.059 -0.023 0.000 0.925 127 L HN 0.169 nan 8.230 nan 0.000 0.446 128 E N 1.257 121.450 120.200 -0.012 0.000 2.136 128 E HA -0.295 4.059 4.350 0.008 0.000 0.208 128 E C 1.067 177.661 176.600 -0.009 0.000 1.035 128 E CA 2.121 58.515 56.400 -0.010 0.000 0.838 128 E CB -0.114 29.582 29.700 -0.007 0.000 0.748 128 E HN 0.406 nan 8.360 nan 0.000 0.459 129 D N -1.240 119.154 120.400 -0.009 0.000 2.424 129 D HA 0.153 4.798 4.640 0.008 0.000 0.220 129 D C 1.032 177.327 176.300 -0.008 0.000 1.150 129 D CA 0.032 54.027 54.000 -0.008 0.000 0.831 129 D CB 0.531 41.328 40.800 -0.006 0.000 0.981 129 D HN 0.285 nan 8.370 nan 0.000 0.500 130 L N -0.633 120.584 121.223 -0.010 0.000 2.641 130 L HA 0.222 4.567 4.340 0.008 0.000 0.207 130 L C 0.220 177.084 176.870 -0.011 0.000 1.049 130 L CA 0.301 55.135 54.840 -0.010 0.000 0.866 130 L CB 0.922 42.974 42.059 -0.011 0.000 1.264 130 L HN -0.202 nan 8.230 nan 0.000 0.483 131 D N -0.165 120.227 120.400 -0.014 0.000 2.365 131 D HA 0.207 4.851 4.640 0.008 0.000 0.235 131 D C 0.441 176.730 176.300 -0.019 0.000 1.368 131 D CA -0.162 53.828 54.000 -0.015 0.000 1.001 131 D CB 1.512 42.302 40.800 -0.017 0.000 1.364 131 D HN -0.042 nan 8.370 nan 0.000 0.577 132 L N 2.176 123.389 121.223 -0.017 0.000 2.191 132 L HA -0.106 4.238 4.340 0.008 0.000 0.212 132 L C 2.147 179.002 176.870 -0.025 0.000 1.103 132 L CA 0.791 55.619 54.840 -0.019 0.000 0.769 132 L CB 0.021 42.071 42.059 -0.014 0.000 0.908 132 L HN 0.330 nan 8.230 nan 0.000 0.438 133 V N -1.347 118.553 119.914 -0.024 0.000 2.323 133 V HA -0.199 3.925 4.120 0.008 0.000 0.244 133 V C 2.468 178.536 176.094 -0.043 0.000 1.041 133 V CA 1.825 64.108 62.300 -0.028 0.000 1.025 133 V CB -0.171 31.640 31.823 -0.019 0.000 0.656 133 V HN 0.348 nan 8.190 nan 0.000 0.451 134 S N -0.704 114.972 115.700 -0.040 0.000 2.402 134 S HA -0.253 4.222 4.470 0.008 0.000 0.229 134 S C 1.948 176.503 174.600 -0.073 0.000 1.021 134 S CA 1.553 59.721 58.200 -0.054 0.000 0.974 134 S CB -0.277 62.901 63.200 -0.037 0.000 0.800 134 S HN 0.655 nan 8.310 nan 0.000 0.484 135 Q N 1.098 120.864 119.800 -0.056 0.000 2.050 135 Q HA -0.215 4.130 4.340 0.008 0.000 0.202 135 Q C 1.785 177.740 176.000 -0.075 0.000 0.980 135 Q CA 1.814 57.584 55.803 -0.056 0.000 0.840 135 Q CB -0.272 28.444 28.738 -0.036 0.000 0.898 135 Q HN 0.459 nan 8.270 nan 0.000 0.424 136 D N 0.110 120.470 120.400 -0.067 0.000 2.158 136 D HA -0.193 4.451 4.640 0.008 0.000 0.197 136 D C 1.944 178.170 176.300 -0.124 0.000 0.995 136 D CA 0.905 54.863 54.000 -0.070 0.000 0.846 136 D CB -0.214 40.557 40.800 -0.048 0.000 0.941 136 D HN 0.293 nan 8.370 nan 0.000 0.456 137 L N -0.140 120.978 121.223 -0.174 0.000 2.017 137 L HA -0.144 4.201 4.340 0.008 0.000 0.208 137 L C 2.231 178.747 176.870 -0.590 0.000 1.073 137 L CA 1.052 55.688 54.840 -0.340 0.000 0.745 137 L CB -0.196 41.687 42.059 -0.293 0.000 0.894 137 L HN 0.236 nan 8.230 nan 0.000 0.432 138 L N -0.811 120.197 121.223 -0.359 0.000 2.179 138 L HA -0.194 4.151 4.340 0.008 0.000 0.208 138 L C 2.470 179.269 176.870 -0.118 0.000 1.096 138 L CA 0.811 55.502 54.840 -0.248 0.000 0.779 138 L CB -0.339 41.664 42.059 -0.093 0.000 0.922 138 L HN 0.247 nan 8.230 nan 0.000 0.443 139 I N 0.482 120.996 120.570 -0.095 0.000 2.208 139 I HA -0.303 3.871 4.170 0.008 0.000 0.245 139 I C 2.842 178.948 176.117 -0.018 0.000 1.097 139 I CA 1.304 62.583 61.300 -0.034 0.000 1.363 139 I CB -0.424 37.559 38.000 -0.029 0.000 1.051 139 I HN 0.207 nan 8.210 nan 0.000 0.413 140 A N -0.031 122.753 122.820 -0.061 0.000 1.902 140 A HA -0.234 4.090 4.320 0.008 0.000 0.217 140 A C 2.115 179.725 177.584 0.043 0.000 1.181 140 A CA 1.602 53.635 52.037 -0.008 0.000 0.623 140 A CB -1.108 17.876 19.000 -0.026 0.000 0.818 140 A HN 0.492 nan 8.150 nan 0.000 0.443 141 H N -0.839 118.093 119.070 -0.230 0.000 2.357 141 H HA -0.007 4.553 4.556 0.007 0.000 0.301 141 H C 2.594 177.905 175.328 -0.029 0.000 1.082 141 H CA 0.586 56.392 56.048 -0.404 0.000 1.342 141 H CB -0.014 29.450 29.762 -0.497 0.000 1.389 141 H HN 0.562 nan 8.280 nan 0.000 0.511 142 A N 1.111 124.026 122.820 0.159 0.000 1.917 142 A HA -0.209 4.116 4.320 0.008 0.000 0.219 142 A C 2.681 180.369 177.584 0.174 0.000 1.182 142 A CA 1.741 53.877 52.037 0.166 0.000 0.633 142 A CB -1.388 17.678 19.000 0.109 0.000 0.819 142 A HN 0.531 nan 8.150 nan 0.000 0.448 143 G N -0.746 108.140 108.800 0.144 0.000 2.440 143 G HA2 -0.233 3.731 3.960 0.008 0.000 0.218 143 G HA3 -0.233 3.731 3.960 0.008 0.000 0.218 143 G C 1.429 176.446 174.900 0.195 0.000 1.154 143 G CA 1.079 46.264 45.100 0.143 0.000 0.767 143 G HN 0.541 nan 8.290 nan 0.000 0.552 144 E N -0.155 120.194 120.200 0.249 0.000 2.170 144 E HA 0.031 4.386 4.350 0.008 0.000 0.191 144 E C 2.592 179.402 176.600 0.349 0.000 0.981 144 E CA 0.126 56.703 56.400 0.295 0.000 0.830 144 E CB -0.203 29.691 29.700 0.324 0.000 0.775 144 E HN 0.271 nan 8.360 nan 0.000 0.470 145 L N 1.581 123.031 121.223 0.377 0.000 2.046 145 L HA -0.147 4.198 4.340 0.008 0.000 0.208 145 L C 2.090 179.236 176.870 0.459 0.000 1.077 145 L CA 1.671 56.795 54.840 0.474 0.000 0.747 145 L CB -0.588 41.724 42.059 0.422 0.000 0.896 145 L HN 0.094 nan 8.230 nan 0.000 0.432 146 E N -1.038 119.354 120.200 0.318 0.000 2.072 146 E HA -0.211 4.143 4.350 0.008 0.000 0.190 146 E C 2.139 178.868 176.600 0.215 0.000 0.982 146 E CA 0.656 57.201 56.400 0.243 0.000 0.803 146 E CB -0.061 29.734 29.700 0.159 0.000 0.755 146 E HN 0.269 nan 8.360 nan 0.000 0.453 147 K N 0.550 121.085 120.400 0.224 0.000 2.103 147 K HA -0.184 4.140 4.320 0.008 0.000 0.207 147 K C 1.974 178.724 176.600 0.250 0.000 1.048 147 K CA 0.980 57.392 56.287 0.209 0.000 0.930 147 K CB -0.167 32.485 32.500 0.254 0.000 0.716 147 K HN 0.085 nan 8.250 nan 0.000 0.444 148 F N 2.046 122.096 119.950 0.167 0.000 2.146 148 F HA -0.161 4.371 4.527 0.007 0.000 0.298 148 F C 2.641 178.374 175.800 -0.112 0.000 1.096 148 F CA 1.643 59.691 58.000 0.080 0.000 1.275 148 F CB -0.295 38.663 39.000 -0.070 0.000 1.008 148 F HN 0.141 nan 8.300 nan 0.000 0.480 149 Q N 0.278 120.006 119.800 -0.121 0.000 2.061 149 Q HA -0.294 4.050 4.340 0.008 0.000 0.204 149 Q C 2.441 178.372 176.000 -0.116 0.000 0.984 149 Q CA 2.277 57.968 55.803 -0.185 0.000 0.846 149 Q CB -0.890 27.900 28.738 0.087 0.000 0.902 149 Q HN 0.767 nan 8.270 nan 0.000 0.421 150 W N 0.330 121.496 121.300 -0.223 0.000 2.302 150 W HA -0.313 4.349 4.660 0.005 0.000 0.320 150 W C 1.285 177.614 176.519 -0.317 0.000 1.241 150 W CA 1.201 58.373 57.345 -0.289 0.000 1.264 150 W CB -0.464 28.748 29.460 -0.414 0.000 1.154 150 W HN 0.219 nan 8.180 nan 0.000 0.483 151 F N 0.763 120.361 119.950 -0.587 0.000 2.216 151 F HA -0.204 4.329 4.527 0.009 0.000 0.300 151 F C 2.448 177.931 175.800 -0.528 0.000 1.085 151 F CA 1.501 59.068 58.000 -0.722 0.000 1.326 151 F CB -1.435 37.265 39.000 -0.499 0.000 1.027 151 F HN -0.269 nan 8.300 nan 0.000 0.497 152 V N -0.072 119.595 119.914 -0.412 0.000 2.358 152 V HA -0.252 3.873 4.120 0.008 0.000 0.246 152 V C 2.364 178.349 176.094 -0.181 0.000 1.047 152 V CA 1.775 63.870 62.300 -0.342 0.000 1.035 152 V CB -0.469 31.097 31.823 -0.428 0.000 0.658 152 V HN 0.219 nan 8.190 nan 0.000 0.452 153 R N 0.074 120.462 120.500 -0.187 0.000 2.148 153 R HA -0.025 4.320 4.340 0.008 0.000 0.227 153 R C 2.342 178.535 176.300 -0.179 0.000 1.103 153 R CA 1.185 57.226 56.100 -0.098 0.000 0.983 153 R CB -0.496 29.823 30.300 0.030 0.000 0.874 153 R HN 0.524 nan 8.270 nan 0.000 0.451 154 A N 0.341 122.886 122.820 -0.459 0.000 1.972 154 A HA -0.180 4.145 4.320 0.008 0.000 0.219 154 A C 1.419 178.846 177.584 -0.261 0.000 1.169 154 A CA 1.379 53.082 52.037 -0.555 0.000 0.635 154 A CB -0.497 17.937 19.000 -0.944 0.000 0.810 154 A HN 0.324 nan 8.150 nan 0.000 0.446 155 H N -0.922 118.006 119.070 -0.236 0.000 2.495 155 H HA 0.231 4.791 4.556 0.007 0.000 0.287 155 H C 0.033 175.304 175.328 -0.095 0.000 1.033 155 H CA 0.736 56.698 56.048 -0.144 0.000 1.307 155 H CB -0.096 29.592 29.762 -0.124 0.000 1.401 155 H HN 0.360 nan 8.280 nan 0.000 0.555 156 L N 1.156 122.396 121.223 0.028 0.000 2.317 156 L HA 0.376 4.720 4.340 0.008 0.000 0.281 156 L C -0.595 176.279 176.870 0.005 0.000 1.024 156 L CA -0.651 54.200 54.840 0.017 0.000 0.810 156 L CB 1.610 43.677 42.059 0.013 0.000 1.240 156 L HN 0.170 nan 8.230 nan 0.000 0.427 157 E N 0.929 121.135 120.200 0.011 0.000 3.124 157 E HA 0.276 4.630 4.350 0.008 0.000 0.331 157 E C -0.785 175.824 176.600 0.014 0.000 1.139 157 E CA -0.228 56.181 56.400 0.014 0.000 0.949 157 E CB 0.833 30.538 29.700 0.008 0.000 1.423 157 E HN 0.348 nan 8.360 nan 0.000 0.388 158 S N 0.338 116.047 115.700 0.016 0.000 2.759 158 S HA 0.782 5.257 4.470 0.008 0.000 0.310 158 S C 0.270 174.878 174.600 0.015 0.000 1.123 158 S CA -0.044 58.164 58.200 0.014 0.000 0.959 158 S CB 0.978 64.186 63.200 0.012 0.000 1.172 158 S HN 1.342 nan 8.310 nan 0.000 0.539 159 A N 0.073 122.900 122.820 0.012 0.000 2.872 159 A HA 0.206 4.530 4.320 0.008 0.000 0.273 159 A C 1.590 179.181 177.584 0.012 0.000 1.442 159 A CA 1.286 53.330 52.037 0.012 0.000 0.801 159 A CB -2.492 16.515 19.000 0.013 0.000 1.031 159 A HN 2.726 nan 8.150 nan 0.000 0.582 160 G N 0.000 108.807 108.800 0.012 0.000 5.446 160 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 160 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 160 G CA 0.000 45.107 45.100 0.012 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925