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 2yw7_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 FVRAHLE 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 -0.003 0.000 2.045 11 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 11 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 12 K N 0.939 121.338 120.400 -0.003 0.000 2.056 12 K HA 0.175 4.496 4.320 0.001 0.000 0.205 12 K C 1.645 178.243 176.600 -0.003 0.000 1.035 12 K CA 0.439 56.725 56.287 -0.003 0.000 0.955 12 K CB 0.378 32.876 32.500 -0.003 0.000 0.769 12 K HN -0.111 nan 8.250 nan 0.000 0.447 13 K N 1.060 121.457 120.400 -0.004 0.000 2.209 13 K HA -0.059 4.262 4.320 0.001 0.000 0.204 13 K C 2.044 178.640 176.600 -0.006 0.000 1.048 13 K CA 1.037 57.321 56.287 -0.005 0.000 0.940 13 K CB -0.133 32.364 32.500 -0.006 0.000 0.729 13 K HN 0.154 nan 8.250 nan 0.000 0.451 14 A N 0.955 123.771 122.820 -0.006 0.000 2.131 14 A HA -0.147 4.174 4.320 0.001 0.000 0.220 14 A C 2.015 179.596 177.584 -0.005 0.000 1.158 14 A CA 1.590 53.624 52.037 -0.006 0.000 0.665 14 A CB -0.313 18.684 19.000 -0.005 0.000 0.795 14 A HN 0.156 nan 8.150 nan 0.000 0.460 15 S N -0.092 115.605 115.700 -0.004 0.000 2.348 15 S HA -0.097 4.374 4.470 0.001 0.000 0.219 15 S C 1.582 176.180 174.600 -0.005 0.000 1.033 15 S CA 0.877 59.075 58.200 -0.004 0.000 0.974 15 S CB -0.349 62.849 63.200 -0.003 0.000 0.868 15 S HN 0.631 nan 8.310 nan 0.000 0.459 16 D N 1.500 121.897 120.400 -0.005 0.000 2.133 16 D HA -0.121 4.520 4.640 0.001 0.000 0.192 16 D C 2.114 178.408 176.300 -0.008 0.000 1.001 16 D CA 1.247 55.243 54.000 -0.006 0.000 0.844 16 D CB -0.469 40.328 40.800 -0.006 0.000 0.944 16 D HN 0.191 nan 8.370 nan 0.000 0.447 17 V N 1.993 121.901 119.914 -0.010 0.000 2.220 17 V HA -0.266 3.854 4.120 0.001 0.000 0.246 17 V C 2.643 178.729 176.094 -0.014 0.000 1.049 17 V CA 2.067 64.358 62.300 -0.014 0.000 1.003 17 V CB -1.038 30.776 31.823 -0.014 0.000 0.634 17 V HN 0.204 nan 8.190 nan 0.000 0.444 18 A N -0.696 122.118 122.820 -0.010 0.000 2.194 18 A HA -0.284 4.036 4.320 0.001 0.000 0.220 18 A C 1.916 179.495 177.584 -0.008 0.000 1.162 18 A CA 2.128 54.160 52.037 -0.008 0.000 0.674 18 A CB -0.580 18.418 19.000 -0.004 0.000 0.789 18 A HN 0.604 nan 8.150 nan 0.000 0.470 19 D N -0.608 119.787 120.400 -0.009 0.000 2.216 19 D HA 0.050 4.690 4.640 0.001 0.000 0.208 19 D C 1.986 178.279 176.300 -0.011 0.000 0.960 19 D CA 0.547 54.543 54.000 -0.007 0.000 0.861 19 D CB -0.062 40.736 40.800 -0.004 0.000 0.985 19 D HN 0.425 nan 8.370 nan 0.000 0.493 20 L N 0.182 121.396 121.223 -0.016 0.000 2.056 20 L HA -0.102 4.238 4.340 0.001 0.000 0.207 20 L C 2.456 179.302 176.870 -0.040 0.000 1.078 20 L CA 0.756 55.582 54.840 -0.024 0.000 0.749 20 L CB -0.546 41.497 42.059 -0.026 0.000 0.901 20 L HN 0.070 nan 8.230 nan 0.000 0.433 21 L N -0.394 120.807 121.223 -0.038 0.000 2.131 21 L HA -0.210 4.130 4.340 0.001 0.000 0.210 21 L C 2.724 179.567 176.870 -0.045 0.000 1.092 21 L CA 0.822 55.634 54.840 -0.047 0.000 0.759 21 L CB -0.509 41.533 42.059 -0.027 0.000 0.903 21 L HN 0.294 nan 8.230 nan 0.000 0.435 22 Q N 1.135 120.920 119.800 -0.025 0.000 2.030 22 Q HA -0.215 4.126 4.340 0.001 0.000 0.204 22 Q C 2.069 178.059 176.000 -0.018 0.000 0.986 22 Q CA 1.851 57.646 55.803 -0.014 0.000 0.843 22 Q CB -0.091 28.644 28.738 -0.004 0.000 0.904 22 Q HN 0.332 nan 8.270 nan 0.000 0.420 23 K N -0.246 120.144 120.400 -0.015 0.000 2.032 23 K HA -0.246 4.075 4.320 0.001 0.000 0.209 23 K C 2.242 178.824 176.600 -0.031 0.000 1.048 23 K CA 1.596 57.886 56.287 0.006 0.000 0.927 23 K CB -0.236 32.276 32.500 0.020 0.000 0.712 23 K HN 0.215 nan 8.250 nan 0.000 0.441 24 Q N 1.414 121.141 119.800 -0.121 0.000 2.112 24 Q HA -0.154 4.187 4.340 0.001 0.000 0.206 24 Q C 1.917 177.647 176.000 -0.449 0.000 0.987 24 Q CA 1.366 56.973 55.803 -0.326 0.000 0.858 24 Q CB -0.294 28.234 28.738 -0.350 0.000 0.905 24 Q HN 0.321 nan 8.270 nan 0.000 0.420 25 L N -0.538 120.561 121.223 -0.205 0.000 1.956 25 L HA -0.284 4.056 4.340 0.001 0.000 0.216 25 L C 2.426 179.309 176.870 0.022 0.000 1.073 25 L CA 2.084 56.894 54.840 -0.049 0.000 0.762 25 L CB -0.883 41.189 42.059 0.021 0.000 0.889 25 L HN 0.448 nan 8.230 nan 0.000 0.433 26 S N -1.028 114.685 115.700 0.022 0.000 2.372 26 S HA -0.254 4.217 4.470 0.001 0.000 0.227 26 S C 1.845 176.519 174.600 0.123 0.000 1.044 26 S CA 2.299 60.530 58.200 0.051 0.000 1.050 26 S CB -0.509 62.709 63.200 0.030 0.000 0.901 26 S HN 0.638 nan 8.310 nan 0.000 0.447 27 T N 0.980 115.633 114.554 0.165 0.000 2.624 27 T HA -0.179 4.172 4.350 0.001 0.000 0.268 27 T C 1.518 176.383 174.700 0.276 0.000 1.041 27 T CA 2.050 64.331 62.100 0.302 0.000 1.159 27 T CB -0.995 67.895 68.868 0.036 0.000 0.863 27 T HN 0.662 nan 8.240 nan 0.000 0.434 28 Y N 1.802 122.181 120.300 0.131 0.000 2.128 28 Y HA -0.185 4.365 4.550 0.001 0.000 0.284 28 Y C 2.970 178.935 175.900 0.108 0.000 1.154 28 Y CA 0.506 58.672 58.100 0.109 0.000 1.149 28 Y CB -0.353 38.195 38.460 0.146 0.000 0.976 28 Y HN 0.190 nan 8.280 nan 0.000 0.505 29 N N 0.503 119.365 118.700 0.271 0.000 2.043 29 N HA -0.216 4.524 4.740 0.001 0.000 0.193 29 N C 1.456 176.828 175.510 -0.229 0.000 1.037 29 N CA 1.834 54.917 53.050 0.056 0.000 0.851 29 N CB -0.761 37.771 38.487 0.074 0.000 1.027 29 N HN 0.382 nan 8.380 nan 0.000 0.422 30 D N 1.112 121.472 120.400 -0.066 0.000 2.104 30 D HA -0.109 4.532 4.640 0.001 0.000 0.194 30 D C 2.175 178.432 176.300 -0.071 0.000 0.994 30 D CA 0.572 54.521 54.000 -0.085 0.000 0.830 30 D CB -0.246 40.531 40.800 -0.037 0.000 0.959 30 D HN 0.158 nan 8.370 nan 0.000 0.452 31 L N 0.030 121.272 121.223 0.032 0.000 1.933 31 L HA -0.277 4.064 4.340 0.001 0.000 0.220 31 L C 2.597 179.401 176.870 -0.110 0.000 1.078 31 L CA 2.429 57.254 54.840 -0.026 0.000 0.773 31 L CB -0.895 41.157 42.059 -0.011 0.000 0.890 31 L HN 0.374 nan 8.230 nan 0.000 0.434 32 H N -0.767 118.257 119.070 -0.078 0.000 2.422 32 H HA -0.198 4.359 4.556 0.002 0.000 0.298 32 H C 2.000 177.243 175.328 -0.142 0.000 1.098 32 H CA 1.870 57.835 56.048 -0.139 0.000 1.315 32 H CB -0.708 28.971 29.762 -0.139 0.000 1.382 32 H HN 0.361 nan 8.280 nan 0.000 0.523 33 L N 0.083 120.897 121.223 -0.683 0.000 2.017 33 L HA -0.166 4.174 4.340 0.001 0.000 0.208 33 L C 2.473 179.201 176.870 -0.237 0.000 1.073 33 L CA 1.908 56.498 54.840 -0.417 0.000 0.745 33 L CB -0.588 41.256 42.059 -0.358 0.000 0.894 33 L HN 0.433 nan 8.230 nan 0.000 0.432 34 T N -0.040 114.385 114.554 -0.215 0.000 2.746 34 T HA -0.184 4.167 4.350 0.001 0.000 0.267 34 T C 1.827 176.376 174.700 -0.251 0.000 1.039 34 T CA 0.987 62.950 62.100 -0.229 0.000 1.142 34 T CB -0.218 68.505 68.868 -0.241 0.000 0.866 34 T HN 0.042 nan 8.240 nan 0.000 0.444 35 L N 0.882 121.982 121.223 -0.204 0.000 2.127 35 L HA -0.015 4.326 4.340 0.001 0.000 0.211 35 L C 2.256 178.975 176.870 -0.252 0.000 1.089 35 L CA 1.704 56.442 54.840 -0.170 0.000 0.757 35 L CB -0.493 41.481 42.059 -0.142 0.000 0.899 35 L HN 0.033 nan 8.230 nan 0.000 0.434 36 K N -1.689 118.491 120.400 -0.367 0.000 2.116 36 K HA -0.172 4.148 4.320 0.001 0.000 0.203 36 K C 2.215 178.254 176.600 -0.936 0.000 1.052 36 K CA 1.201 57.056 56.287 -0.720 0.000 0.952 36 K CB -0.239 31.789 32.500 -0.787 0.000 0.729 36 K HN 0.478 nan 8.250 nan 0.000 0.446 37 H N -0.637 118.092 119.070 -0.569 0.000 2.387 37 H HA -0.059 4.498 4.556 0.001 0.000 0.299 37 H C 1.468 176.744 175.328 -0.086 0.000 1.090 37 H CA 1.990 57.909 56.048 -0.215 0.000 1.332 37 H CB 0.062 29.792 29.762 -0.054 0.000 1.386 37 H HN -0.019 nan 8.280 nan 0.000 0.516 38 V N 0.645 120.453 119.914 -0.176 0.000 2.270 38 V HA -0.287 3.834 4.120 0.001 0.000 0.245 38 V C 2.470 178.413 176.094 -0.252 0.000 1.043 38 V CA 2.131 64.319 62.300 -0.187 0.000 1.014 38 V CB -0.885 30.884 31.823 -0.091 0.000 0.645 38 V HN 0.628 nan 8.190 nan 0.000 0.447 39 H N -0.827 118.068 119.070 -0.291 0.000 2.292 39 H HA -0.276 4.280 4.556 0.001 0.000 0.292 39 H C 2.210 177.472 175.328 -0.109 0.000 1.100 39 H CA 2.894 58.812 56.048 -0.215 0.000 1.238 39 H CB -0.169 29.344 29.762 -0.414 0.000 1.355 39 H HN 0.489 nan 8.280 nan 0.000 0.484 40 W N 0.556 121.827 121.300 -0.048 0.000 2.425 40 W HA -0.061 4.599 4.660 0.001 0.000 0.277 40 W C 1.102 177.508 176.519 -0.188 0.000 1.231 40 W CA 0.469 57.746 57.345 -0.114 0.000 1.248 40 W CB -0.767 28.624 29.460 -0.115 0.000 1.117 40 W HN 0.255 nan 8.180 nan 0.000 0.568 41 N N -0.597 118.070 118.700 -0.056 0.000 2.380 41 N HA 0.144 4.885 4.740 0.001 0.000 0.255 41 N C -0.907 174.518 175.510 -0.141 0.000 1.158 41 N CA 0.140 53.145 53.050 -0.074 0.000 0.878 41 N CB 0.600 39.065 38.487 -0.038 0.000 1.138 41 N HN -0.337 nan 8.380 nan 0.000 0.509 42 V N 0.759 120.534 119.914 -0.232 0.000 2.495 42 V HA 0.649 4.769 4.120 0.001 0.000 0.298 42 V C -0.131 175.840 176.094 -0.205 0.000 1.031 42 V CA -0.761 61.406 62.300 -0.222 0.000 0.871 42 V CB 1.729 33.383 31.823 -0.282 0.000 0.988 42 V HN -0.023 nan 8.190 nan 0.000 0.432 43 V N 1.706 121.621 119.914 0.001 0.000 3.206 43 V HA 1.104 5.224 4.120 0.001 0.000 0.305 43 V C 0.352 176.570 176.094 0.207 0.000 1.257 43 V CA 0.147 62.515 62.300 0.115 0.000 1.057 43 V CB 1.102 32.953 31.823 0.047 0.000 1.075 43 V HN 1.367 nan 8.190 nan 0.000 0.443 44 G N 1.270 110.217 108.800 0.245 0.000 2.680 44 G HA2 -0.035 3.926 3.960 0.001 0.000 0.222 44 G HA3 -0.035 3.926 3.960 0.001 0.000 0.222 44 G C -2.034 172.915 174.900 0.082 0.000 1.460 44 G CA 0.419 45.600 45.100 0.136 0.000 1.275 44 G HN 0.920 nan 8.290 nan 0.000 0.506 45 P HA 0.208 nan 4.420 nan 0.000 0.323 45 P C 0.138 177.381 177.300 -0.096 0.000 1.435 45 P CA 0.373 63.466 63.100 -0.012 0.000 0.853 45 P CB -0.166 31.542 31.700 0.014 0.000 2.066 46 N N 1.312 119.963 118.700 -0.081 0.000 2.895 46 N HA -0.010 4.730 4.740 0.001 0.000 0.277 46 N C 0.465 175.899 175.510 -0.127 0.000 1.185 46 N CA -0.215 52.744 53.050 -0.151 0.000 1.106 46 N CB -0.459 37.993 38.487 -0.058 0.000 1.422 46 N HN 0.268 nan 8.380 nan 0.000 0.521 47 F N 0.576 120.434 119.950 -0.154 0.000 2.502 47 F HA 0.142 4.669 4.527 0.000 0.000 0.298 47 F C 1.183 176.647 175.800 -0.560 0.000 1.111 47 F CA -0.256 57.549 58.000 -0.324 0.000 1.445 47 F CB -0.477 38.322 39.000 -0.335 0.000 1.081 47 F HN 0.123 nan 8.300 nan 0.000 0.558 48 I N 1.726 122.104 120.570 -0.320 0.000 2.233 48 I HA 0.037 4.207 4.170 0.001 0.000 0.243 48 I C 2.878 178.997 176.117 0.003 0.000 1.093 48 I CA 1.365 62.586 61.300 -0.132 0.000 1.380 48 I CB -1.638 36.275 38.000 -0.144 0.000 1.067 48 I HN 0.205 nan 8.210 nan 0.000 0.413 49 G N 1.042 109.846 108.800 0.007 0.000 2.475 49 G HA2 -0.177 3.783 3.960 0.001 0.000 0.220 49 G HA3 -0.177 3.783 3.960 0.001 0.000 0.220 49 G C 1.663 176.662 174.900 0.165 0.000 1.125 49 G CA 1.409 46.594 45.100 0.140 0.000 0.755 49 G HN 0.325 nan 8.290 nan 0.000 0.565 50 V N 0.017 119.948 119.914 0.028 0.000 2.323 50 V HA -0.151 3.969 4.120 0.001 0.000 0.244 50 V C 2.309 178.468 176.094 0.108 0.000 1.041 50 V CA 1.990 64.272 62.300 -0.032 0.000 1.025 50 V CB -1.099 30.672 31.823 -0.087 0.000 0.656 50 V HN 0.512 nan 8.190 nan 0.000 0.451 51 H N 0.760 119.837 119.070 0.013 0.000 2.319 51 H HA -0.199 4.358 4.556 0.001 0.000 0.297 51 H C 2.315 177.755 175.328 0.186 0.000 1.097 51 H CA 1.715 57.795 56.048 0.053 0.000 1.285 51 H CB 0.066 29.844 29.762 0.027 0.000 1.368 51 H HN 0.522 nan 8.280 nan 0.000 0.495 52 E N 0.118 120.480 120.200 0.269 0.000 2.472 52 E HA -0.123 4.228 4.350 0.001 0.000 0.200 52 E C 1.988 178.658 176.600 0.116 0.000 1.046 52 E CA 0.530 57.035 56.400 0.175 0.000 0.871 52 E CB 0.141 29.934 29.700 0.155 0.000 0.806 52 E HN 0.535 nan 8.360 nan 0.000 0.533 53 M N -0.292 119.384 119.600 0.126 0.000 2.657 53 M HA 0.062 4.542 4.480 0.001 0.000 0.262 53 M C 1.272 177.635 176.300 0.105 0.000 1.213 53 M CA 0.713 56.032 55.300 0.031 0.000 1.182 53 M CB 0.430 33.089 32.600 0.097 0.000 1.303 53 M HN 0.069 nan 8.290 nan 0.000 0.501 54 I N 1.468 122.133 120.570 0.158 0.000 2.400 54 I HA -0.150 4.020 4.170 0.001 0.000 0.248 54 I C 1.789 177.894 176.117 -0.020 0.000 1.109 54 I CA 1.082 62.457 61.300 0.125 0.000 1.425 54 I CB -0.666 37.450 38.000 0.193 0.000 1.094 54 I HN 0.238 nan 8.210 nan 0.000 0.425 55 D N 1.022 121.430 120.400 0.013 0.000 2.230 55 D HA -0.207 4.433 4.640 0.001 0.000 0.189 55 D C -0.473 175.741 176.300 -0.143 0.000 1.006 55 D CA 2.051 55.986 54.000 -0.109 0.000 0.853 55 D CB -1.900 38.871 40.800 -0.048 0.000 0.959 55 D HN 0.216 nan 8.370 nan 0.000 0.449 56 P HA -0.070 nan 4.420 nan 0.000 0.226 56 P C 1.254 178.414 177.300 -0.233 0.000 1.153 56 P CA 1.169 64.180 63.100 -0.149 0.000 0.777 56 P CB 0.035 31.667 31.700 -0.114 0.000 0.794 57 Q N -0.203 119.422 119.800 -0.291 0.000 2.245 57 Q HA -0.059 4.282 4.340 0.001 0.000 0.201 57 Q C 1.739 177.482 176.000 -0.428 0.000 0.955 57 Q CA 1.231 56.738 55.803 -0.494 0.000 0.870 57 Q CB -0.987 27.218 28.738 -0.887 0.000 0.945 57 Q HN 0.012 nan 8.270 nan 0.000 0.461 58 V N 0.244 119.970 119.914 -0.314 0.000 2.283 58 V HA -0.150 3.970 4.120 0.001 0.000 0.243 58 V C 1.963 177.885 176.094 -0.287 0.000 1.039 58 V CA 1.800 63.937 62.300 -0.271 0.000 1.016 58 V CB -0.557 31.121 31.823 -0.242 0.000 0.650 58 V HN 0.259 nan 8.190 nan 0.000 0.449 59 E N 0.054 120.101 120.200 -0.254 0.000 2.130 59 E HA -0.226 4.124 4.350 0.001 0.000 0.196 59 E C 1.840 178.280 176.600 -0.267 0.000 0.998 59 E CA 1.186 57.449 56.400 -0.228 0.000 0.806 59 E CB -0.366 29.232 29.700 -0.170 0.000 0.738 59 E HN 0.432 nan 8.360 nan 0.000 0.459 60 L N -0.786 120.230 121.223 -0.345 0.000 2.034 60 L HA -0.063 4.277 4.340 0.001 0.000 0.203 60 L C 2.107 178.523 176.870 -0.756 0.000 1.074 60 L CA 1.130 55.682 54.840 -0.480 0.000 0.748 60 L CB -0.599 41.149 42.059 -0.518 0.000 0.905 60 L HN -0.009 nan 8.230 nan 0.000 0.439 61 V N 0.005 119.459 119.914 -0.768 0.000 2.469 61 V HA -0.317 3.803 4.120 0.001 0.000 0.251 61 V C 2.740 178.570 176.094 -0.440 0.000 1.064 61 V CA 1.908 63.760 62.300 -0.747 0.000 1.066 61 V CB -0.745 30.800 31.823 -0.463 0.000 0.667 61 V HN 0.426 nan 8.190 nan 0.000 0.461 62 R N -0.036 120.236 120.500 -0.379 0.000 2.073 62 R HA -0.105 4.235 4.340 0.001 0.000 0.234 62 R C 2.490 178.670 176.300 -0.200 0.000 1.134 62 R CA 1.562 57.435 56.100 -0.377 0.000 0.952 62 R CB -0.826 29.205 30.300 -0.450 0.000 0.850 62 R HN 0.583 nan 8.270 nan 0.000 0.433 63 G N -0.449 108.253 108.800 -0.164 0.000 2.432 63 G HA2 -0.249 3.712 3.960 0.001 0.000 0.219 63 G HA3 -0.249 3.712 3.960 0.001 0.000 0.219 63 G C 0.871 175.816 174.900 0.074 0.000 1.135 63 G CA 0.505 45.583 45.100 -0.036 0.000 0.767 63 G HN 0.230 nan 8.290 nan 0.000 0.550 64 Y N 1.311 121.429 120.300 -0.302 0.000 2.145 64 Y HA -0.012 4.538 4.550 0.000 0.000 0.286 64 Y C 3.103 179.048 175.900 0.074 0.000 1.145 64 Y CA 0.250 58.106 58.100 -0.407 0.000 1.148 64 Y CB -0.958 36.833 38.460 -1.115 0.000 0.981 64 Y HN 0.261 nan 8.280 nan 0.000 0.507 65 A N -0.382 122.616 122.820 0.297 0.000 2.070 65 A HA -0.175 4.146 4.320 0.001 0.000 0.220 65 A C 1.782 179.500 177.584 0.223 0.000 1.159 65 A CA 1.975 54.257 52.037 0.408 0.000 0.656 65 A CB -0.641 18.549 19.000 0.318 0.000 0.800 65 A HN 0.379 nan 8.150 nan 0.000 0.453 66 D N -0.683 119.800 120.400 0.139 0.000 2.162 66 D HA -0.019 4.622 4.640 0.001 0.000 0.205 66 D C 2.027 178.391 176.300 0.106 0.000 0.964 66 D CA 1.062 55.116 54.000 0.090 0.000 0.847 66 D CB -0.111 40.713 40.800 0.041 0.000 0.988 66 D HN 0.586 nan 8.370 nan 0.000 0.480 67 E N -0.001 120.284 120.200 0.141 0.000 2.072 67 E HA -0.112 4.239 4.350 0.001 0.000 0.191 67 E C 2.043 178.731 176.600 0.147 0.000 0.985 67 E CA 0.509 56.994 56.400 0.141 0.000 0.801 67 E CB 0.030 29.845 29.700 0.193 0.000 0.750 67 E HN 0.043 nan 8.360 nan 0.000 0.452 68 V N 0.861 120.913 119.914 0.230 0.000 2.515 68 V HA -0.213 3.907 4.120 0.001 0.000 0.250 68 V C 2.008 178.162 176.094 0.101 0.000 1.058 68 V CA 1.667 64.074 62.300 0.178 0.000 1.064 68 V CB -0.227 31.749 31.823 0.257 0.000 0.675 68 V HN 0.309 nan 8.190 nan 0.000 0.461 69 A N -0.510 122.374 122.820 0.107 0.000 1.832 69 A HA -0.212 4.109 4.320 0.001 0.000 0.214 69 A C 2.040 179.653 177.584 0.048 0.000 1.200 69 A CA 1.684 53.763 52.037 0.070 0.000 0.610 69 A CB -0.680 18.363 19.000 0.072 0.000 0.842 69 A HN 0.577 nan 8.150 nan 0.000 0.444 70 E N -0.810 119.419 120.200 0.047 0.000 2.147 70 E HA -0.305 4.045 4.350 0.001 0.000 0.199 70 E C 2.220 178.834 176.600 0.023 0.000 1.005 70 E CA 1.633 58.052 56.400 0.032 0.000 0.810 70 E CB -0.182 29.536 29.700 0.031 0.000 0.736 70 E HN 0.536 nan 8.360 nan 0.000 0.460 71 R N 1.053 121.568 120.500 0.025 0.000 2.080 71 R HA -0.151 4.189 4.340 0.001 0.000 0.236 71 R C 2.196 178.501 176.300 0.008 0.000 1.137 71 R CA 1.461 57.568 56.100 0.011 0.000 0.943 71 R CB -0.371 29.932 30.300 0.005 0.000 0.846 71 R HN 0.136 nan 8.270 nan 0.000 0.431 72 I N 0.653 121.231 120.570 0.012 0.000 2.194 72 I HA -0.302 3.869 4.170 0.001 0.000 0.246 72 I C 2.491 178.613 176.117 0.009 0.000 1.093 72 I CA 1.431 62.736 61.300 0.009 0.000 1.355 72 I CB -0.585 37.422 38.000 0.012 0.000 1.046 72 I HN 0.363 nan 8.210 nan 0.000 0.413 73 A N 0.701 123.529 122.820 0.013 0.000 1.883 73 A HA -0.230 4.090 4.320 0.001 0.000 0.217 73 A C 2.418 180.006 177.584 0.007 0.000 1.186 73 A CA 2.689 54.732 52.037 0.011 0.000 0.624 73 A CB -1.220 17.788 19.000 0.014 0.000 0.822 73 A HN 0.427 nan 8.150 nan 0.000 0.444 74 T N 0.555 115.113 114.554 0.007 0.000 2.746 74 T HA -0.036 4.314 4.350 0.001 0.000 0.267 74 T C 1.318 176.019 174.700 0.001 0.000 1.039 74 T CA 1.222 63.324 62.100 0.004 0.000 1.142 74 T CB -0.394 68.476 68.868 0.003 0.000 0.866 74 T HN 0.340 nan 8.240 nan 0.000 0.444 75 L N 1.520 122.743 121.223 0.000 0.000 2.747 75 L HA 0.257 4.597 4.340 0.001 0.000 0.248 75 L C 1.214 178.084 176.870 -0.001 0.000 1.191 75 L CA -0.336 54.503 54.840 -0.002 0.000 1.003 75 L CB -1.332 40.725 42.059 -0.004 0.000 1.235 75 L HN 0.394 nan 8.230 nan 0.000 0.426 76 G N 1.338 110.138 108.800 0.001 0.000 2.387 76 G HA2 -0.281 3.679 3.960 0.001 0.000 0.270 76 G HA3 -0.281 3.679 3.960 0.001 0.000 0.270 76 G C -0.272 174.629 174.900 0.002 0.000 0.957 76 G CA 0.450 45.551 45.100 0.001 0.000 1.352 76 G HN 0.517 nan 8.290 nan 0.000 0.457 77 K N -0.718 119.684 120.400 0.003 0.000 2.772 77 K HA 0.491 4.811 4.320 0.001 0.000 0.292 77 K C -0.771 175.833 176.600 0.006 0.000 1.049 77 K CA -0.546 55.743 56.287 0.004 0.000 0.846 77 K CB 0.480 32.982 32.500 0.003 0.000 1.514 77 K HN 0.310 nan 8.250 nan 0.000 0.373 78 S N 2.600 118.304 115.700 0.006 0.000 2.438 78 S HA 0.416 4.887 4.470 0.001 0.000 0.316 78 S C -2.656 171.951 174.600 0.011 0.000 1.084 78 S CA -1.133 57.072 58.200 0.009 0.000 1.107 78 S CB 1.234 64.439 63.200 0.008 0.000 0.981 78 S HN 0.306 nan 8.310 nan 0.000 0.466 79 P HA 0.182 nan 4.420 nan 0.000 0.271 79 P C -0.789 176.524 177.300 0.020 0.000 1.233 79 P CA -0.235 62.877 63.100 0.020 0.000 0.764 79 P CB 0.265 31.983 31.700 0.029 0.000 0.825 80 K N 2.230 122.641 120.400 0.017 0.000 2.264 80 K HA 0.437 4.758 4.320 0.001 0.000 0.277 80 K C 0.960 177.573 176.600 0.022 0.000 1.067 80 K CA -0.376 55.920 56.287 0.015 0.000 0.900 80 K CB 1.042 33.547 32.500 0.008 0.000 1.124 80 K HN 0.539 nan 8.250 nan 0.000 0.469 81 G N 2.258 111.074 108.800 0.028 0.000 3.899 81 G HA2 0.005 3.965 3.960 0.001 0.000 0.293 81 G HA3 0.005 3.965 3.960 0.001 0.000 0.293 81 G C 0.219 175.139 174.900 0.034 0.000 1.054 81 G CA -0.287 44.838 45.100 0.041 0.000 0.846 81 G HN 0.569 nan 8.290 nan 0.000 0.525 82 T N -1.956 112.608 114.554 0.017 0.000 2.918 82 T HA 0.465 4.815 4.350 0.001 0.000 0.283 82 T C -1.593 173.104 174.700 -0.005 0.000 1.001 82 T CA -1.609 60.496 62.100 0.010 0.000 1.041 82 T CB 2.532 71.403 68.868 0.006 0.000 1.028 82 T HN -0.199 nan 8.240 nan 0.000 0.511 83 P HA -0.085 nan 4.420 nan 0.000 0.213 83 P C 1.955 179.232 177.300 -0.039 0.000 1.170 83 P CA 1.584 64.666 63.100 -0.029 0.000 0.902 83 P CB -0.527 31.160 31.700 -0.021 0.000 0.789 84 G N -0.211 108.572 108.800 -0.029 0.000 2.505 84 G HA2 -0.329 3.632 3.960 0.001 0.000 0.220 84 G HA3 -0.329 3.632 3.960 0.001 0.000 0.220 84 G C 1.653 176.532 174.900 -0.035 0.000 1.145 84 G CA 1.302 46.383 45.100 -0.032 0.000 0.761 84 G HN 0.387 nan 8.290 nan 0.000 0.571 85 A N 1.314 124.118 122.820 -0.027 0.000 1.873 85 A HA 0.035 4.356 4.320 0.001 0.000 0.215 85 A C 2.332 179.893 177.584 -0.038 0.000 1.186 85 A CA 1.439 53.461 52.037 -0.024 0.000 0.616 85 A CB -0.437 18.557 19.000 -0.010 0.000 0.823 85 A HN 0.838 nan 8.150 nan 0.000 0.442 86 I N -1.638 118.904 120.570 -0.047 0.000 3.605 86 I HA 0.113 4.284 4.170 0.001 0.000 0.301 86 I C 1.382 177.415 176.117 -0.140 0.000 1.267 86 I CA 0.852 62.109 61.300 -0.072 0.000 1.236 86 I CB -0.270 37.694 38.000 -0.060 0.000 1.010 86 I HN 0.404 nan 8.210 nan 0.000 0.491 87 I N -2.153 118.343 120.570 -0.124 0.000 4.187 87 I HA 0.222 4.393 4.170 0.001 0.000 0.326 87 I C 1.904 177.949 176.117 -0.121 0.000 1.302 87 I CA 0.362 61.567 61.300 -0.159 0.000 1.196 87 I CB -0.067 37.855 38.000 -0.131 0.000 1.095 87 I HN -0.140 nan 8.210 nan 0.000 0.411 88 K N 1.372 121.725 120.400 -0.078 0.000 2.076 88 K HA -0.005 4.316 4.320 0.001 0.000 0.204 88 K C 1.335 177.912 176.600 -0.038 0.000 1.051 88 K CA 1.626 57.883 56.287 -0.050 0.000 0.949 88 K CB -0.149 32.332 32.500 -0.031 0.000 0.726 88 K HN 0.367 nan 8.250 nan 0.000 0.443 89 D N 0.954 121.333 120.400 -0.035 0.000 2.123 89 D HA -0.134 4.506 4.640 0.001 0.000 0.200 89 D C 0.775 177.085 176.300 0.018 0.000 0.976 89 D CA 0.447 54.450 54.000 0.005 0.000 0.831 89 D CB -0.193 40.619 40.800 0.021 0.000 0.974 89 D HN 0.102 nan 8.370 nan 0.000 0.469 90 R N 2.025 122.455 120.500 -0.118 0.000 2.730 90 R HA -0.098 4.242 4.340 0.001 0.000 0.327 90 R C 1.025 177.271 176.300 -0.091 0.000 0.825 90 R CA 0.840 56.726 56.100 -0.356 0.000 1.130 90 R CB 0.222 30.160 30.300 -0.603 0.000 0.883 90 R HN 0.008 nan 8.270 nan 0.000 0.407 91 T N 3.340 118.050 114.554 0.260 0.000 3.051 91 T HA 0.042 4.392 4.350 0.001 0.000 0.255 91 T C 0.642 175.540 174.700 0.330 0.000 1.085 91 T CA 0.175 62.450 62.100 0.291 0.000 1.109 91 T CB -0.049 69.000 68.868 0.301 0.000 0.921 91 T HN 0.711 nan 8.240 nan 0.000 0.488 92 W N 0.557 121.855 121.300 -0.003 0.000 2.342 92 W HA 0.767 5.427 4.660 0.000 0.000 0.530 92 W C -0.363 176.158 176.519 0.002 0.000 1.880 92 W CA -1.028 56.319 57.345 0.003 0.000 2.052 92 W CB 0.236 29.701 29.460 0.008 0.000 2.206 92 W HN -0.224 nan 8.180 nan 0.000 0.741 93 D N 0.125 120.563 120.400 0.064 0.000 2.414 93 D HA 0.142 4.782 4.640 0.001 0.000 0.241 93 D C -1.003 175.237 176.300 -0.100 0.000 1.008 93 D CA -0.472 53.486 54.000 -0.070 0.000 1.001 93 D CB 1.669 42.476 40.800 0.011 0.000 1.277 93 D HN 0.208 nan 8.370 nan 0.000 0.538 94 D N -0.099 120.239 120.400 -0.103 0.000 2.390 94 D HA -0.062 4.579 4.640 0.001 0.000 0.236 94 D C -0.475 175.847 176.300 0.038 0.000 1.189 94 D CA 0.367 54.327 54.000 -0.067 0.000 0.887 94 D CB 0.223 40.981 40.800 -0.071 0.000 1.198 94 D HN 0.173 nan 8.370 nan 0.000 0.444 95 Y N 0.937 121.186 120.300 -0.084 0.000 2.425 95 Y HA 0.086 4.636 4.550 0.001 0.000 0.331 95 Y C 1.214 177.074 175.900 -0.067 0.000 1.157 95 Y CA 0.481 58.551 58.100 -0.050 0.000 1.372 95 Y CB 0.821 39.230 38.460 -0.084 0.000 1.253 95 Y HN 0.230 nan 8.280 nan 0.000 0.536 96 S N 2.576 117.994 115.700 -0.470 0.000 2.514 96 S HA 0.098 4.568 4.470 0.001 0.000 0.223 96 S C -0.034 174.379 174.600 -0.312 0.000 1.046 96 S CA -0.177 57.846 58.200 -0.296 0.000 0.914 96 S CB 0.220 63.296 63.200 -0.206 0.000 0.807 96 S HN 0.376 nan 8.310 nan 0.000 0.497 97 V N 3.916 123.458 119.914 -0.620 0.000 2.485 97 V HA 0.094 4.215 4.120 0.001 0.000 0.287 97 V C 0.669 176.811 176.094 0.081 0.000 1.022 97 V CA 0.253 62.335 62.300 -0.363 0.000 1.067 97 V CB 0.206 31.658 31.823 -0.618 0.000 0.967 97 V HN 0.375 nan 8.190 nan 0.000 0.479 98 E N 4.017 124.275 120.200 0.097 0.000 4.145 98 E HA 0.268 4.618 4.350 0.001 0.000 0.483 98 E C 0.470 177.226 176.600 0.259 0.000 0.739 98 E CA -0.846 55.687 56.400 0.223 0.000 2.968 98 E CB 0.299 30.073 29.700 0.124 0.000 2.129 98 E HN 0.709 nan 8.360 nan 0.000 0.614 99 R N 1.281 121.888 120.500 0.178 0.000 2.429 99 R HA 0.148 4.488 4.340 0.001 0.000 0.302 99 R C -0.749 175.645 176.300 0.157 0.000 1.268 99 R CA 0.162 56.363 56.100 0.168 0.000 1.090 99 R CB 0.192 30.541 30.300 0.082 0.000 1.102 99 R HN 0.251 nan 8.270 nan 0.000 0.522 100 D N 1.355 121.907 120.400 0.253 0.000 2.855 100 D HA 0.328 4.968 4.640 0.001 0.000 0.231 100 D C -0.509 175.932 176.300 0.236 0.000 1.225 100 D CA -0.139 53.955 54.000 0.156 0.000 1.074 100 D CB 1.388 42.192 40.800 0.006 0.000 1.235 100 D HN 0.498 nan 8.370 nan 0.000 0.635 101 T N -1.577 113.097 114.554 0.200 0.000 2.944 101 T HA 0.409 4.759 4.350 0.001 0.000 0.284 101 T C 1.583 176.441 174.700 0.262 0.000 1.010 101 T CA -0.578 61.635 62.100 0.189 0.000 1.025 101 T CB 1.157 70.086 68.868 0.102 0.000 1.079 101 T HN 0.042 nan 8.240 nan 0.000 0.516 102 V N 1.574 121.592 119.914 0.174 0.000 2.332 102 V HA -0.180 3.941 4.120 0.001 0.000 0.248 102 V C 2.871 179.037 176.094 0.119 0.000 1.055 102 V CA 1.612 63.992 62.300 0.135 0.000 1.038 102 V CB -0.920 30.949 31.823 0.076 0.000 0.651 102 V HN 0.805 nan 8.190 nan 0.000 0.450 103 Q N 0.243 120.097 119.800 0.089 0.000 2.224 103 Q HA -0.030 4.310 4.340 0.001 0.000 0.203 103 Q C 2.239 178.270 176.000 0.052 0.000 0.970 103 Q CA 1.790 57.628 55.803 0.058 0.000 0.865 103 Q CB -0.632 28.130 28.738 0.040 0.000 0.922 103 Q HN 0.665 nan 8.270 nan 0.000 0.445 104 A N 0.165 123.018 122.820 0.055 0.000 1.997 104 A HA -0.061 4.260 4.320 0.001 0.000 0.212 104 A C 1.848 179.433 177.584 0.001 0.000 1.178 104 A CA 0.434 52.471 52.037 0.001 0.000 0.698 104 A CB -0.334 18.636 19.000 -0.050 0.000 0.842 104 A HN 0.259 nan 8.150 nan 0.000 0.458 105 H N 0.100 119.227 119.070 0.095 0.000 2.284 105 H HA 0.032 4.589 4.556 0.001 0.000 0.304 105 H C 2.089 177.511 175.328 0.156 0.000 1.069 105 H CA 1.635 57.782 56.048 0.166 0.000 1.327 105 H CB -0.301 29.558 29.762 0.160 0.000 1.387 105 H HN 0.338 nan 8.280 nan 0.000 0.498 106 L N 0.340 121.687 121.223 0.207 0.000 2.043 106 L HA -0.241 4.100 4.340 0.001 0.000 0.212 106 L C 2.904 179.837 176.870 0.105 0.000 1.075 106 L CA 1.101 56.003 54.840 0.103 0.000 0.752 106 L CB -0.596 41.465 42.059 0.003 0.000 0.891 106 L HN 0.240 nan 8.230 nan 0.000 0.432 107 A N 0.001 122.875 122.820 0.090 0.000 1.883 107 A HA -0.238 4.083 4.320 0.001 0.000 0.217 107 A C 2.556 180.208 177.584 0.114 0.000 1.186 107 A CA 2.005 54.086 52.037 0.073 0.000 0.624 107 A CB -0.800 18.224 19.000 0.040 0.000 0.822 107 A HN 0.437 nan 8.150 nan 0.000 0.444 108 A N -0.358 122.548 122.820 0.144 0.000 1.883 108 A HA -0.125 4.196 4.320 0.001 0.000 0.217 108 A C 2.209 180.000 177.584 0.345 0.000 1.186 108 A CA 1.683 53.848 52.037 0.214 0.000 0.624 108 A CB -0.715 18.421 19.000 0.226 0.000 0.822 108 A HN 0.491 nan 8.150 nan 0.000 0.444 109 L N -0.750 120.699 121.223 0.375 0.000 2.083 109 L HA -0.210 4.130 4.340 0.001 0.000 0.209 109 L C 2.391 179.489 176.870 0.380 0.000 1.083 109 L CA 1.663 56.746 54.840 0.406 0.000 0.752 109 L CB -0.599 41.682 42.059 0.371 0.000 0.899 109 L HN 0.518 nan 8.230 nan 0.000 0.433 110 D N 0.395 120.927 120.400 0.222 0.000 2.106 110 D HA -0.231 4.409 4.640 0.001 0.000 0.191 110 D C 2.199 178.622 176.300 0.206 0.000 0.997 110 D CA 1.598 55.694 54.000 0.160 0.000 0.834 110 D CB -0.027 40.821 40.800 0.080 0.000 0.956 110 D HN 0.190 nan 8.370 nan 0.000 0.448 111 L N -0.529 120.803 121.223 0.182 0.000 2.109 111 L HA -0.098 4.243 4.340 0.001 0.000 0.207 111 L C 2.613 179.575 176.870 0.154 0.000 1.086 111 L CA 0.325 55.254 54.840 0.148 0.000 0.760 111 L CB -0.295 41.834 42.059 0.117 0.000 0.910 111 L HN 0.030 nan 8.230 nan 0.000 0.437 112 V N -0.743 119.300 119.914 0.215 0.000 2.252 112 V HA -0.367 3.754 4.120 0.001 0.000 0.249 112 V C 2.252 178.355 176.094 0.015 0.000 1.056 112 V CA 2.132 64.517 62.300 0.142 0.000 1.022 112 V CB -0.754 31.188 31.823 0.199 0.000 0.641 112 V HN 0.316 nan 8.190 nan 0.000 0.445 113 Y N 0.426 120.784 120.300 0.096 0.000 2.224 113 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 113 Y C 2.606 178.533 175.900 0.046 0.000 1.146 113 Y CA 1.458 59.613 58.100 0.091 0.000 1.182 113 Y CB -0.628 37.933 38.460 0.167 0.000 0.983 113 Y HN 0.260 nan 8.280 nan 0.000 0.524 114 N N -0.002 118.808 118.700 0.183 0.000 2.096 114 N HA -0.203 4.538 4.740 0.001 0.000 0.195 114 N C 2.007 177.521 175.510 0.006 0.000 1.017 114 N CA 1.619 54.724 53.050 0.091 0.000 0.870 114 N CB -0.723 37.807 38.487 0.073 0.000 1.024 114 N HN 0.523 nan 8.380 nan 0.000 0.434 115 G N 0.520 109.272 108.800 -0.079 0.000 2.425 115 G HA2 -0.109 3.852 3.960 0.001 0.000 0.213 115 G HA3 -0.109 3.852 3.960 0.001 0.000 0.213 115 G C 1.796 176.538 174.900 -0.264 0.000 1.201 115 G CA 0.852 45.813 45.100 -0.231 0.000 0.799 115 G HN 0.183 nan 8.290 nan 0.000 0.534 116 V N 1.285 121.029 119.914 -0.284 0.000 2.252 116 V HA -0.244 3.877 4.120 0.001 0.000 0.249 116 V C 2.781 178.850 176.094 -0.043 0.000 1.056 116 V CA 1.874 64.050 62.300 -0.207 0.000 1.022 116 V CB -0.596 31.096 31.823 -0.218 0.000 0.641 116 V HN 0.296 nan 8.190 nan 0.000 0.445 117 I N -0.095 120.503 120.570 0.047 0.000 2.118 117 I HA -0.289 3.882 4.170 0.001 0.000 0.241 117 I C 2.544 178.688 176.117 0.044 0.000 1.070 117 I CA 2.118 63.479 61.300 0.102 0.000 1.327 117 I CB -0.462 37.629 38.000 0.150 0.000 1.034 117 I HN 0.418 nan 8.210 nan 0.000 0.405 118 E N 0.388 120.590 120.200 0.002 0.000 2.005 118 E HA -0.273 4.077 4.350 0.001 0.000 0.198 118 E C 1.890 178.472 176.600 -0.029 0.000 1.010 118 E CA 1.824 58.216 56.400 -0.013 0.000 0.825 118 E CB -0.093 29.588 29.700 -0.030 0.000 0.769 118 E HN 0.402 nan 8.360 nan 0.000 0.456 119 D N 0.033 120.388 120.400 -0.075 0.000 2.204 119 D HA -0.225 4.416 4.640 0.001 0.000 0.189 119 D C 1.992 178.269 176.300 -0.038 0.000 1.006 119 D CA 2.331 56.285 54.000 -0.077 0.000 0.855 119 D CB -1.062 39.651 40.800 -0.145 0.000 0.946 119 D HN 0.279 nan 8.370 nan 0.000 0.448 120 T N 1.189 115.733 114.554 -0.017 0.000 2.649 120 T HA -0.248 4.102 4.350 0.001 0.000 0.268 120 T C 2.006 176.719 174.700 0.022 0.000 1.036 120 T CA 1.821 63.938 62.100 0.027 0.000 1.157 120 T CB -0.264 68.664 68.868 0.100 0.000 0.861 120 T HN 0.226 nan 8.240 nan 0.000 0.445 121 R N 1.040 121.555 120.500 0.024 0.000 2.070 121 R HA -0.014 4.326 4.340 0.001 0.000 0.232 121 R C 2.136 178.439 176.300 0.005 0.000 1.138 121 R CA 1.327 57.438 56.100 0.019 0.000 0.936 121 R CB -0.252 30.062 30.300 0.024 0.000 0.839 121 R HN 0.289 nan 8.270 nan 0.000 0.429 122 K N 0.519 120.917 120.400 -0.003 0.000 3.120 122 K HA -0.017 4.304 4.320 0.001 0.000 0.275 122 K C 0.578 177.171 176.600 -0.011 0.000 0.914 122 K CA 0.405 56.687 56.287 -0.007 0.000 1.125 122 K CB 0.101 32.595 32.500 -0.010 0.000 1.053 122 K HN 0.004 nan 8.250 nan 0.000 0.450 123 S N -1.061 114.632 115.700 -0.011 0.000 3.364 123 S HA 0.182 4.653 4.470 0.001 0.000 0.257 123 S C 1.147 175.737 174.600 -0.017 0.000 1.098 123 S CA -0.316 57.874 58.200 -0.017 0.000 0.888 123 S CB -0.185 63.000 63.200 -0.025 0.000 0.925 123 S HN 0.349 nan 8.310 nan 0.000 0.442 124 I N 2.856 123.418 120.570 -0.013 0.000 2.264 124 I HA -0.134 4.036 4.170 0.001 0.000 0.248 124 I C 2.550 178.660 176.117 -0.011 0.000 1.111 124 I CA 1.662 62.953 61.300 -0.015 0.000 1.382 124 I CB -0.157 37.839 38.000 -0.006 0.000 1.060 124 I HN 0.435 nan 8.210 nan 0.000 0.418 125 E N 1.631 121.827 120.200 -0.006 0.000 2.204 125 E HA -0.204 4.147 4.350 0.001 0.000 0.194 125 E C 1.757 178.353 176.600 -0.007 0.000 0.989 125 E CA 1.122 57.520 56.400 -0.005 0.000 0.824 125 E CB 0.106 29.805 29.700 -0.001 0.000 0.756 125 E HN 0.455 nan 8.360 nan 0.000 0.477 126 K N 0.040 120.435 120.400 -0.009 0.000 2.426 126 K HA 0.120 4.440 4.320 0.001 0.000 0.193 126 K C 1.842 178.435 176.600 -0.012 0.000 1.028 126 K CA 0.014 56.295 56.287 -0.009 0.000 1.047 126 K CB 0.427 32.921 32.500 -0.010 0.000 0.821 126 K HN 0.205 nan 8.250 nan 0.000 0.513 127 L N -0.334 120.881 121.223 -0.015 0.000 2.556 127 L HA 0.044 4.384 4.340 0.001 0.000 0.226 127 L C 1.990 178.850 176.870 -0.016 0.000 1.089 127 L CA 0.180 55.009 54.840 -0.018 0.000 0.864 127 L CB 0.143 42.187 42.059 -0.025 0.000 1.067 127 L HN 0.098 nan 8.230 nan 0.000 0.477 128 E N 1.071 121.263 120.200 -0.014 0.000 2.086 128 E HA -0.298 4.052 4.350 0.001 0.000 0.205 128 E C 1.343 177.936 176.600 -0.012 0.000 1.027 128 E CA 2.307 58.699 56.400 -0.013 0.000 0.830 128 E CB 0.121 29.815 29.700 -0.010 0.000 0.751 128 E HN 0.474 nan 8.360 nan 0.000 0.456 129 D N -0.571 119.823 120.400 -0.010 0.000 2.264 129 D HA -0.120 4.521 4.640 0.001 0.000 0.208 129 D C 1.555 177.850 176.300 -0.009 0.000 0.966 129 D CA 0.602 54.597 54.000 -0.008 0.000 0.864 129 D CB 0.039 40.835 40.800 -0.007 0.000 0.933 129 D HN 0.194 nan 8.370 nan 0.000 0.499 130 L N 0.193 121.409 121.223 -0.011 0.000 2.334 130 L HA 0.162 4.503 4.340 0.001 0.000 0.195 130 L C 0.839 177.701 176.870 -0.013 0.000 1.281 130 L CA 0.706 55.539 54.840 -0.012 0.000 1.004 130 L CB -0.077 41.975 42.059 -0.012 0.000 1.119 130 L HN -0.183 nan 8.230 nan 0.000 0.575 131 D N -0.141 120.248 120.400 -0.017 0.000 2.462 131 D HA 0.224 4.865 4.640 0.001 0.000 0.249 131 D C 1.040 177.325 176.300 -0.024 0.000 1.117 131 D CA -0.019 53.969 54.000 -0.019 0.000 0.900 131 D CB 0.966 41.754 40.800 -0.020 0.000 1.039 131 D HN 0.126 nan 8.370 nan 0.000 0.516 132 L N 2.096 123.306 121.223 -0.022 0.000 2.042 132 L HA -0.192 4.148 4.340 0.001 0.000 0.210 132 L C 2.448 179.299 176.870 -0.033 0.000 1.076 132 L CA 0.926 55.751 54.840 -0.025 0.000 0.749 132 L CB -0.242 41.805 42.059 -0.020 0.000 0.893 132 L HN 0.291 nan 8.230 nan 0.000 0.432 133 V N -0.989 118.907 119.914 -0.030 0.000 2.453 133 V HA -0.303 3.817 4.120 0.001 0.000 0.252 133 V C 2.465 178.528 176.094 -0.051 0.000 1.068 133 V CA 2.070 64.348 62.300 -0.036 0.000 1.070 133 V CB -0.590 31.216 31.823 -0.027 0.000 0.664 133 V HN 0.395 nan 8.190 nan 0.000 0.461 134 S N -1.178 114.492 115.700 -0.050 0.000 2.395 134 S HA -0.175 4.295 4.470 0.001 0.000 0.225 134 S C 1.900 176.450 174.600 -0.083 0.000 1.027 134 S CA 1.251 59.412 58.200 -0.065 0.000 0.965 134 S CB -0.152 63.019 63.200 -0.048 0.000 0.812 134 S HN 0.713 nan 8.310 nan 0.000 0.482 135 Q N 1.801 121.564 119.800 -0.063 0.000 1.985 135 Q HA -0.246 4.094 4.340 0.001 0.000 0.207 135 Q C 1.928 177.879 176.000 -0.082 0.000 0.996 135 Q CA 2.001 57.767 55.803 -0.061 0.000 0.851 135 Q CB -0.428 28.286 28.738 -0.040 0.000 0.921 135 Q HN 0.485 nan 8.270 nan 0.000 0.418 136 D N -0.301 120.055 120.400 -0.073 0.000 2.157 136 D HA -0.243 4.397 4.640 0.001 0.000 0.191 136 D C 2.051 178.268 176.300 -0.137 0.000 1.004 136 D CA 1.657 55.610 54.000 -0.079 0.000 0.854 136 D CB -0.103 40.662 40.800 -0.059 0.000 0.936 136 D HN 0.304 nan 8.370 nan 0.000 0.446 137 L N 1.006 122.116 121.223 -0.189 0.000 1.956 137 L HA -0.195 4.146 4.340 0.001 0.000 0.216 137 L C 2.574 179.072 176.870 -0.621 0.000 1.073 137 L CA 1.589 56.207 54.840 -0.370 0.000 0.762 137 L CB -0.742 41.127 42.059 -0.316 0.000 0.889 137 L HN 0.126 nan 8.230 nan 0.000 0.433 138 L N -0.987 119.998 121.223 -0.397 0.000 2.261 138 L HA -0.240 4.101 4.340 0.001 0.000 0.216 138 L C 2.432 179.239 176.870 -0.104 0.000 1.114 138 L CA 1.089 55.779 54.840 -0.249 0.000 0.777 138 L CB -0.480 41.519 42.059 -0.100 0.000 0.910 138 L HN 0.406 nan 8.230 nan 0.000 0.440 139 I N -0.275 120.231 120.570 -0.106 0.000 2.141 139 I HA -0.231 3.939 4.170 0.001 0.000 0.236 139 I C 2.789 178.908 176.117 0.003 0.000 1.071 139 I CA 1.094 62.377 61.300 -0.029 0.000 1.345 139 I CB -0.353 37.629 38.000 -0.030 0.000 1.066 139 I HN 0.170 nan 8.210 nan 0.000 0.406 140 A N 0.082 122.884 122.820 -0.031 0.000 1.958 140 A HA -0.293 4.027 4.320 0.001 0.000 0.221 140 A C 2.081 179.731 177.584 0.110 0.000 1.178 140 A CA 1.889 53.943 52.037 0.028 0.000 0.642 140 A CB -1.358 17.647 19.000 0.008 0.000 0.816 140 A HN 0.538 nan 8.150 nan 0.000 0.453 141 H N -0.943 118.036 119.070 -0.152 0.000 2.293 141 H HA -0.057 4.499 4.556 0.000 0.000 0.300 141 H C 2.610 178.023 175.328 0.142 0.000 1.082 141 H CA 0.750 56.698 56.048 -0.168 0.000 1.308 141 H CB -0.097 29.514 29.762 -0.252 0.000 1.375 141 H HN 0.575 nan 8.280 nan 0.000 0.495 142 A N 1.240 124.210 122.820 0.249 0.000 1.986 142 A HA -0.189 4.131 4.320 0.001 0.000 0.220 142 A C 2.619 180.314 177.584 0.185 0.000 1.171 142 A CA 1.570 53.730 52.037 0.206 0.000 0.640 142 A CB -1.313 17.766 19.000 0.133 0.000 0.811 142 A HN 0.537 nan 8.150 nan 0.000 0.451 143 G N -0.300 108.594 108.800 0.157 0.000 2.587 143 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 143 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 143 G C 1.341 176.339 174.900 0.162 0.000 1.240 143 G CA 1.017 46.195 45.100 0.130 0.000 0.794 143 G HN 0.501 nan 8.290 nan 0.000 0.580 144 E N 0.259 120.581 120.200 0.204 0.000 2.150 144 E HA -0.027 4.324 4.350 0.001 0.000 0.193 144 E C 2.653 179.387 176.600 0.222 0.000 0.985 144 E CA 0.121 56.641 56.400 0.200 0.000 0.814 144 E CB -0.337 29.491 29.700 0.214 0.000 0.752 144 E HN 0.221 nan 8.360 nan 0.000 0.466 145 L N 1.592 122.982 121.223 0.278 0.000 1.955 145 L HA -0.199 4.141 4.340 0.001 0.000 0.213 145 L C 2.195 179.266 176.870 0.335 0.000 1.072 145 L CA 1.829 56.867 54.840 0.331 0.000 0.755 145 L CB -1.295 40.971 42.059 0.345 0.000 0.888 145 L HN 0.178 nan 8.230 nan 0.000 0.432 146 E N -0.633 119.723 120.200 0.261 0.000 2.118 146 E HA -0.248 4.102 4.350 0.001 0.000 0.195 146 E C 2.132 178.861 176.600 0.216 0.000 0.992 146 E CA 1.183 57.715 56.400 0.219 0.000 0.804 146 E CB -0.048 29.747 29.700 0.157 0.000 0.741 146 E HN 0.458 nan 8.360 nan 0.000 0.458 147 K N 0.282 120.806 120.400 0.207 0.000 2.032 147 K HA -0.179 4.142 4.320 0.001 0.000 0.209 147 K C 2.010 178.809 176.600 0.331 0.000 1.048 147 K CA 1.436 57.857 56.287 0.224 0.000 0.927 147 K CB -0.316 32.293 32.500 0.182 0.000 0.712 147 K HN 0.068 nan 8.250 nan 0.000 0.441 148 F N 2.353 122.369 119.950 0.111 0.000 2.095 148 F HA -0.249 4.278 4.527 0.001 0.000 0.298 148 F C 2.570 178.332 175.800 -0.063 0.000 1.104 148 F CA 1.585 59.587 58.000 0.003 0.000 1.232 148 F CB -0.243 38.648 39.000 -0.180 0.000 0.987 148 F HN 0.068 nan 8.300 nan 0.000 0.475 149 Q N -0.984 118.757 119.800 -0.098 0.000 2.308 149 Q HA -0.292 4.048 4.340 0.001 0.000 0.209 149 Q C 2.031 178.006 176.000 -0.041 0.000 0.985 149 Q CA 2.038 57.731 55.803 -0.184 0.000 0.881 149 Q CB -0.620 28.153 28.738 0.059 0.000 0.917 149 Q HN 0.713 nan 8.270 nan 0.000 0.443 150 W N -0.331 120.916 121.300 -0.089 0.000 2.443 150 W HA -0.132 4.528 4.660 0.001 0.000 0.296 150 W C 1.677 178.143 176.519 -0.089 0.000 1.202 150 W CA 0.841 58.151 57.345 -0.058 0.000 1.312 150 W CB -0.655 28.799 29.460 -0.009 0.000 1.120 150 W HN 0.130 nan 8.180 nan 0.000 0.536 151 F N 0.872 120.765 119.950 -0.095 0.000 2.087 151 F HA -0.333 4.194 4.527 0.001 0.000 0.299 151 F C 2.204 177.719 175.800 -0.475 0.000 1.100 151 F CA 2.764 60.578 58.000 -0.310 0.000 1.226 151 F CB -0.859 37.986 39.000 -0.259 0.000 0.983 151 F HN -0.247 nan 8.300 nan 0.000 0.479 152 V N 0.135 119.829 119.914 -0.366 0.000 2.332 152 V HA -0.327 3.793 4.120 0.001 0.000 0.248 152 V C 2.427 178.366 176.094 -0.259 0.000 1.055 152 V CA 2.302 64.394 62.300 -0.346 0.000 1.038 152 V CB -0.750 30.834 31.823 -0.399 0.000 0.651 152 V HN 0.273 nan 8.190 nan 0.000 0.450 153 R N -0.001 120.305 120.500 -0.324 0.000 2.062 153 R HA -0.019 4.321 4.340 0.001 0.000 0.229 153 R C 2.514 178.568 176.300 -0.410 0.000 1.128 153 R CA 1.381 57.298 56.100 -0.306 0.000 0.960 153 R CB -0.626 29.517 30.300 -0.262 0.000 0.855 153 R HN 0.520 nan 8.270 nan 0.000 0.432 154 A N 0.698 123.071 122.820 -0.745 0.000 1.902 154 A HA -0.216 4.105 4.320 0.001 0.000 0.217 154 A C 1.896 179.204 177.584 -0.461 0.000 1.181 154 A CA 1.384 52.972 52.037 -0.748 0.000 0.623 154 A CB -0.854 17.364 19.000 -1.305 0.000 0.818 154 A HN 0.354 nan 8.150 nan 0.000 0.443 155 H N -1.373 117.394 119.070 -0.505 0.000 2.518 155 H HA -0.086 4.471 4.556 0.001 0.000 0.294 155 H C 1.187 176.387 175.328 -0.213 0.000 1.083 155 H CA 1.671 57.523 56.048 -0.325 0.000 1.264 155 H CB 0.145 29.759 29.762 -0.246 0.000 1.370 155 H HN 0.360 nan 8.280 nan 0.000 0.560 156 L N 0.581 121.754 121.223 -0.083 0.000 2.858 156 L HA 0.223 4.563 4.340 0.001 0.000 0.251 156 L C 0.529 177.353 176.870 -0.077 0.000 1.149 156 L CA 0.071 54.881 54.840 -0.051 0.000 0.955 156 L CB 0.403 42.432 42.059 -0.049 0.000 1.289 156 L HN 0.019 nan 8.230 nan 0.000 0.542 157 E N 0.000 120.128 120.200 -0.120 0.000 2.725 157 E HA 0.000 4.350 4.350 0.001 0.000 0.291 157 E CA 0.000 56.339 56.400 -0.101 0.000 0.976 157 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440