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 3e2a_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMXX XXXXXXXXXX XXXTPHYLWI GCSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV FDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSILDEEN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.615 32.600 0.026 0.000 1.302 2 D N 3.101 123.518 120.400 0.028 0.000 3.643 2 D HA -0.353 4.287 4.640 -0.000 0.000 0.495 2 D C 0.684 177.000 176.300 0.026 0.000 0.524 2 D CA 3.317 57.331 54.000 0.023 0.000 1.287 2 D CB -0.037 40.771 40.800 0.014 0.000 0.324 2 D HN 0.725 nan 8.370 nan 0.000 0.229 3 K N -0.639 119.771 120.400 0.017 0.000 2.062 3 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 3 K C 2.062 178.663 176.600 0.002 0.000 1.051 3 K CA 1.077 57.366 56.287 0.004 0.000 0.941 3 K CB -0.266 32.229 32.500 -0.008 0.000 0.719 3 K HN 0.400 nan 8.250 nan 0.000 0.440 4 I N 0.883 121.466 120.570 0.022 0.000 2.315 4 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 4 I C 2.039 178.236 176.117 0.134 0.000 1.117 4 I CA 1.282 62.604 61.300 0.036 0.000 1.404 4 I CB -0.702 37.351 38.000 0.089 0.000 1.071 4 I HN 0.218 nan 8.210 nan 0.000 0.419 5 K N 0.438 120.929 120.400 0.151 0.000 2.097 5 K HA -0.246 4.074 4.320 -0.000 0.000 0.206 5 K C 2.113 178.798 176.600 0.141 0.000 1.049 5 K CA 1.338 57.733 56.287 0.180 0.000 0.933 5 K CB 0.078 32.636 32.500 0.097 0.000 0.717 5 K HN 0.116 nan 8.250 nan 0.000 0.442 6 Q N 0.928 120.773 119.800 0.076 0.000 2.172 6 Q HA -0.061 4.279 4.340 -0.000 0.000 0.200 6 Q C 1.833 177.857 176.000 0.040 0.000 0.964 6 Q CA 0.922 56.758 55.803 0.054 0.000 0.855 6 Q CB -0.029 28.725 28.738 0.027 0.000 0.918 6 Q HN 0.360 nan 8.270 nan 0.000 0.444 7 L N -0.887 120.330 121.223 -0.010 0.000 2.027 7 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 7 L C 1.596 178.423 176.870 -0.072 0.000 1.074 7 L CA 1.128 55.909 54.840 -0.098 0.000 0.745 7 L CB -0.218 41.710 42.059 -0.219 0.000 0.898 7 L HN 0.238 nan 8.230 nan 0.000 0.433 8 F N 0.081 120.048 119.950 0.029 0.000 2.171 8 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 8 F C 2.571 178.425 175.800 0.090 0.000 1.090 8 F CA 1.263 59.293 58.000 0.050 0.000 1.293 8 F CB -0.961 38.050 39.000 0.019 0.000 1.013 8 F HN 0.167 nan 8.300 nan 0.000 0.486 9 A N 0.202 123.171 122.820 0.249 0.000 1.877 9 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 9 A C 2.062 179.777 177.584 0.219 0.000 1.186 9 A CA 2.004 54.165 52.037 0.206 0.000 0.620 9 A CB -0.799 18.282 19.000 0.134 0.000 0.822 9 A HN 0.341 nan 8.150 nan 0.000 0.443 10 N N 0.324 119.112 118.700 0.148 0.000 2.188 10 N HA -0.143 4.597 4.740 -0.000 0.000 0.184 10 N C 1.663 177.276 175.510 0.171 0.000 1.018 10 N CA 1.243 54.368 53.050 0.124 0.000 0.858 10 N CB -0.655 37.860 38.487 0.046 0.000 0.989 10 N HN 0.726 nan 8.380 nan 0.000 0.426 11 N N -0.138 118.658 118.700 0.160 0.000 2.084 11 N HA -0.233 4.507 4.740 -0.000 0.000 0.190 11 N C 1.744 177.473 175.510 0.365 0.000 1.030 11 N CA 0.976 54.160 53.050 0.224 0.000 0.849 11 N CB -0.247 38.333 38.487 0.154 0.000 1.012 11 N HN 0.244 nan 8.380 nan 0.000 0.423 12 Y N 2.132 122.555 120.300 0.205 0.000 2.145 12 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 12 Y C 2.913 178.895 175.900 0.136 0.000 1.145 12 Y CA 2.354 60.553 58.100 0.165 0.000 1.148 12 Y CB -0.637 37.901 38.460 0.130 0.000 0.981 12 Y HN 0.224 nan 8.280 nan 0.000 0.507 13 S N -1.083 114.722 115.700 0.174 0.000 2.402 13 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 13 S C 1.791 176.417 174.600 0.044 0.000 1.021 13 S CA 0.904 59.135 58.200 0.051 0.000 0.974 13 S CB -1.374 61.903 63.200 0.128 0.000 0.800 13 S HN 0.731 nan 8.310 nan 0.000 0.484 14 W N 2.941 124.215 121.300 -0.043 0.000 2.354 14 W HA -0.010 4.650 4.660 -0.000 0.000 0.315 14 W C 2.530 179.001 176.519 -0.080 0.000 1.206 14 W CA 1.470 58.786 57.345 -0.049 0.000 1.290 14 W CB -0.789 28.654 29.460 -0.028 0.000 1.152 14 W HN 0.310 nan 8.180 nan 0.000 0.489 15 A N 0.097 122.778 122.820 -0.232 0.000 1.902 15 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 15 A C 1.951 179.254 177.584 -0.469 0.000 1.181 15 A CA 1.914 53.635 52.037 -0.527 0.000 0.623 15 A CB -0.864 18.029 19.000 -0.178 0.000 0.818 15 A HN 0.421 nan 8.150 nan 0.000 0.443 16 Q N -0.657 118.893 119.800 -0.416 0.000 2.079 16 Q HA -0.126 4.214 4.340 -0.000 0.000 0.200 16 Q C 2.186 178.025 176.000 -0.269 0.000 0.974 16 Q CA 1.539 57.127 55.803 -0.359 0.000 0.840 16 Q CB -0.536 27.951 28.738 -0.419 0.000 0.898 16 Q HN 0.748 nan 8.270 nan 0.000 0.430 17 R N -0.509 119.844 120.500 -0.245 0.000 2.117 17 R HA -0.072 4.268 4.340 -0.000 0.000 0.243 17 R C 0.846 177.012 176.300 -0.224 0.000 1.143 17 R CA 0.836 56.827 56.100 -0.182 0.000 0.968 17 R CB 0.132 30.360 30.300 -0.119 0.000 0.863 17 R HN 0.205 nan 8.270 nan 0.000 0.444 35 P HA 0.477 nan 4.420 nan 0.000 0.284 35 P C -0.160 176.909 177.300 -0.384 0.000 1.253 35 P CA -0.351 62.603 63.100 -0.244 0.000 0.800 35 P CB 0.914 32.590 31.700 -0.038 0.000 0.961 36 H N 0.748 119.779 119.070 -0.065 0.000 2.827 36 H HA 0.219 4.775 4.556 -0.000 0.000 0.269 36 H C -0.268 174.753 175.328 -0.512 0.000 1.031 36 H CA 0.336 56.175 56.048 -0.349 0.000 1.202 36 H CB 0.253 29.684 29.762 -0.552 0.000 1.511 36 H HN 0.443 nan 8.280 nan 0.000 0.517 37 Y N 0.238 120.699 120.300 0.268 0.000 2.504 37 Y HA 0.322 4.871 4.550 -0.000 0.000 0.344 37 Y C -0.597 175.477 175.900 0.289 0.000 1.023 37 Y CA -1.258 57.014 58.100 0.287 0.000 1.020 37 Y CB 1.987 40.623 38.460 0.292 0.000 1.282 37 Y HN -0.175 nan 8.280 nan 0.000 0.454 38 L N 3.748 125.222 121.223 0.420 0.000 2.275 38 L HA 0.451 4.791 4.340 -0.000 0.000 0.288 38 L C -1.272 175.811 176.870 0.355 0.000 1.046 38 L CA -0.771 54.306 54.840 0.394 0.000 0.805 38 L CB 0.685 42.939 42.059 0.325 0.000 1.193 38 L HN 0.782 nan 8.230 nan 0.000 0.426 39 W N 8.234 129.608 121.300 0.124 0.000 2.361 39 W HA 0.462 5.122 4.660 -0.000 0.000 0.314 39 W C -1.472 175.070 176.519 0.038 0.000 1.041 39 W CA -0.898 56.475 57.345 0.046 0.000 1.241 39 W CB 1.437 30.908 29.460 0.019 0.000 1.279 39 W HN 0.424 nan 8.180 nan 0.000 0.436 40 I N 7.008 127.529 120.570 -0.083 0.000 2.330 40 I HA 0.376 4.546 4.170 -0.000 0.000 0.286 40 I C 0.716 176.764 176.117 -0.115 0.000 1.025 40 I CA -0.207 61.100 61.300 0.012 0.000 1.197 40 I CB 0.753 38.774 38.000 0.034 0.000 1.358 40 I HN 0.408 nan 8.210 nan 0.000 0.467 41 G N 4.343 113.193 108.800 0.083 0.000 3.108 41 G HA2 0.460 4.420 3.960 -0.000 0.000 0.268 41 G HA3 0.460 4.420 3.960 -0.000 0.000 0.268 41 G C -1.387 173.566 174.900 0.089 0.000 1.361 41 G CA -0.464 44.709 45.100 0.122 0.000 1.047 41 G HN 0.570 nan 8.290 nan 0.000 0.540 42 C N -0.354 119.009 119.300 0.105 0.000 2.370 42 C HA 0.579 5.039 4.460 -0.000 0.000 0.354 42 C C 2.142 177.140 174.990 0.013 0.000 1.218 42 C CA -0.105 58.971 59.018 0.097 0.000 2.154 42 C CB 0.854 28.741 27.740 0.246 0.000 2.391 42 C HN 0.677 nan 8.230 nan 0.000 0.540 43 S N 2.412 118.112 115.700 0.001 0.000 2.419 43 S HA -0.132 4.338 4.470 -0.000 0.000 0.233 43 S C 1.282 175.869 174.600 -0.022 0.000 1.016 43 S CA 1.656 59.833 58.200 -0.039 0.000 0.974 43 S CB -0.216 62.949 63.200 -0.059 0.000 0.786 43 S HN 0.849 nan 8.310 nan 0.000 0.492 44 D N 1.781 122.206 120.400 0.042 0.000 2.219 44 D HA 0.029 4.669 4.640 -0.000 0.000 0.205 44 D C 0.804 177.086 176.300 -0.030 0.000 0.970 44 D CA 0.383 54.428 54.000 0.074 0.000 0.851 44 D CB -0.420 40.543 40.800 0.272 0.000 0.943 44 D HN 0.230 nan 8.370 nan 0.000 0.488 45 S N 0.604 116.159 115.700 -0.242 0.000 2.549 45 S HA -0.017 4.453 4.470 -0.000 0.000 0.278 45 S C 1.574 176.083 174.600 -0.151 0.000 1.344 45 S CA 0.129 58.096 58.200 -0.390 0.000 1.025 45 S CB 1.046 64.035 63.200 -0.352 0.000 0.851 45 S HN 0.254 nan 8.310 nan 0.000 0.530 46 R N 0.124 120.568 120.500 -0.092 0.000 2.257 46 R HA 0.184 4.524 4.340 -0.000 0.000 0.195 46 R C -0.362 175.885 176.300 -0.089 0.000 0.921 46 R CA 0.293 56.362 56.100 -0.052 0.000 1.069 46 R CB -0.159 30.151 30.300 0.016 0.000 1.115 46 R HN 0.412 nan 8.270 nan 0.000 0.571 47 V N 5.022 124.858 119.914 -0.128 0.000 2.350 47 V HA 0.269 4.389 4.120 -0.000 0.000 0.276 47 V C -2.234 173.679 176.094 -0.302 0.000 1.028 47 V CA -2.024 60.146 62.300 -0.215 0.000 0.860 47 V CB 1.354 33.001 31.823 -0.294 0.000 0.990 47 V HN -0.013 nan 8.190 nan 0.000 0.453 48 P HA 0.086 nan 4.420 nan 0.000 0.266 48 P C 0.870 177.904 177.300 -0.442 0.000 1.195 48 P CA 0.129 63.040 63.100 -0.315 0.000 0.768 48 P CB 0.798 32.346 31.700 -0.254 0.000 0.838 49 A N 3.497 125.928 122.820 -0.648 0.000 1.958 49 A HA -0.282 4.038 4.320 -0.000 0.000 0.221 49 A C 1.897 179.066 177.584 -0.691 0.000 1.178 49 A CA 1.987 53.387 52.037 -1.062 0.000 0.642 49 A CB -1.034 16.737 19.000 -2.049 0.000 0.816 49 A HN 0.580 nan 8.150 nan 0.000 0.453 50 E N -0.496 119.424 120.200 -0.467 0.000 2.077 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 50 E C 2.022 178.493 176.600 -0.215 0.000 0.989 50 E CA 1.590 57.822 56.400 -0.280 0.000 0.800 50 E CB -0.157 29.431 29.700 -0.187 0.000 0.746 50 E HN 0.682 nan 8.360 nan 0.000 0.452 51 K N 0.564 120.829 120.400 -0.224 0.000 2.002 51 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 51 K C 1.895 178.393 176.600 -0.169 0.000 1.048 51 K CA 1.070 57.256 56.287 -0.168 0.000 0.930 51 K CB -0.247 32.151 32.500 -0.168 0.000 0.714 51 K HN 0.035 nan 8.250 nan 0.000 0.438 52 L N 0.287 121.358 121.223 -0.254 0.000 2.081 52 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 52 L C 2.177 178.983 176.870 -0.105 0.000 1.080 52 L CA 1.907 56.616 54.840 -0.219 0.000 0.754 52 L CB -0.745 41.096 42.059 -0.364 0.000 0.893 52 L HN 0.480 nan 8.230 nan 0.000 0.433 53 T N -5.258 109.211 114.554 -0.143 0.000 3.054 53 T HA 0.032 4.382 4.350 -0.000 0.000 0.255 53 T C 0.902 175.560 174.700 -0.069 0.000 1.035 53 T CA -0.002 62.045 62.100 -0.087 0.000 0.941 53 T CB -0.349 68.444 68.868 -0.124 0.000 1.026 53 T HN 0.430 nan 8.240 nan 0.000 0.533 54 N N 0.950 119.606 118.700 -0.073 0.000 2.714 54 N HA -0.144 4.596 4.740 -0.000 0.000 0.252 54 N C -0.886 174.607 175.510 -0.029 0.000 1.014 54 N CA -0.076 52.948 53.050 -0.043 0.000 0.735 54 N CB -1.109 37.367 38.487 -0.018 0.000 0.924 54 N HN 0.561 nan 8.380 nan 0.000 0.540 55 L N 0.983 122.177 121.223 -0.049 0.000 2.360 55 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 55 L C 0.707 177.577 176.870 0.001 0.000 1.057 55 L CA -0.748 54.087 54.840 -0.009 0.000 0.803 55 L CB 1.215 43.262 42.059 -0.020 0.000 1.207 55 L HN 0.180 nan 8.230 nan 0.000 0.445 56 E N 2.198 122.421 120.200 0.038 0.000 2.398 56 E HA 0.116 4.466 4.350 -0.000 0.000 0.263 56 E C -2.248 174.370 176.600 0.031 0.000 1.046 56 E CA -1.653 54.769 56.400 0.037 0.000 0.908 56 E CB 0.130 29.862 29.700 0.054 0.000 0.963 56 E HN 0.296 nan 8.360 nan 0.000 0.431 57 P HA -0.046 nan 4.420 nan 0.000 0.264 57 P C 0.596 177.918 177.300 0.036 0.000 1.183 57 P CA 0.915 64.028 63.100 0.021 0.000 0.763 57 P CB 0.516 32.235 31.700 0.031 0.000 0.807 58 G N 2.175 111.000 108.800 0.043 0.000 2.217 58 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 58 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 58 G C 1.122 176.057 174.900 0.058 0.000 0.990 58 G CA -0.133 44.999 45.100 0.053 0.000 0.627 58 G HN 0.510 nan 8.290 nan 0.000 0.522 59 E N -0.151 120.102 120.200 0.088 0.000 2.204 59 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 59 E C 1.095 177.858 176.600 0.270 0.000 0.990 59 E CA 0.746 57.249 56.400 0.172 0.000 0.821 59 E CB 0.070 29.919 29.700 0.248 0.000 0.750 59 E HN 0.589 nan 8.360 nan 0.000 0.477 60 L N 1.051 122.398 121.223 0.207 0.000 2.325 60 L HA 0.293 4.633 4.340 -0.000 0.000 0.281 60 L C -0.381 176.650 176.870 0.269 0.000 1.004 60 L CA -0.905 54.089 54.840 0.256 0.000 0.823 60 L CB 1.123 43.244 42.059 0.104 0.000 1.236 60 L HN -0.131 nan 8.230 nan 0.000 0.415 61 F N 4.480 124.520 119.950 0.150 0.000 2.445 61 F HA 0.451 4.978 4.527 -0.000 0.000 0.359 61 F C -0.247 175.666 175.800 0.187 0.000 1.101 61 F CA -0.382 57.702 58.000 0.141 0.000 1.177 61 F CB 0.955 40.032 39.000 0.128 0.000 1.110 61 F HN 0.027 nan 8.300 nan 0.000 0.522 62 V N 6.306 126.107 119.914 -0.189 0.000 2.487 62 V HA 0.243 4.363 4.120 -0.000 0.000 0.298 62 V C -1.039 174.989 176.094 -0.110 0.000 1.028 62 V CA -0.791 61.480 62.300 -0.048 0.000 0.860 62 V CB 1.455 33.259 31.823 -0.032 0.000 0.991 62 V HN 0.729 nan 8.190 nan 0.000 0.427 63 H N 4.946 123.971 119.070 -0.074 0.000 2.466 63 H HA 0.670 5.226 4.556 -0.000 0.000 0.338 63 H C -0.457 174.890 175.328 0.032 0.000 1.091 63 H CA -0.535 55.480 56.048 -0.055 0.000 1.207 63 H CB 1.061 30.800 29.762 -0.038 0.000 1.466 63 H HN 0.545 nan 8.280 nan 0.000 0.493 64 R N 3.973 124.166 120.500 -0.512 0.000 2.513 64 R HA 0.285 4.625 4.340 -0.000 0.000 0.301 64 R C -0.957 175.049 176.300 -0.490 0.000 0.968 64 R CA -0.989 54.897 56.100 -0.356 0.000 0.872 64 R CB 1.325 31.528 30.300 -0.161 0.000 1.177 64 R HN 0.901 nan 8.270 nan 0.000 0.444 65 N N -0.763 117.774 118.700 -0.271 0.000 2.697 65 N HA 0.231 4.971 4.740 -0.000 0.000 0.272 65 N C -1.014 174.523 175.510 0.046 0.000 1.381 65 N CA -0.834 52.143 53.050 -0.122 0.000 0.797 65 N CB 0.872 39.406 38.487 0.078 0.000 1.523 65 N HN 0.070 nan 8.380 nan 0.000 0.518 66 V N 0.407 120.363 119.914 0.070 0.000 2.446 66 V HA 0.431 4.551 4.120 -0.000 0.000 0.276 66 V C 1.012 177.320 176.094 0.357 0.000 1.030 66 V CA 0.519 62.922 62.300 0.173 0.000 1.033 66 V CB -0.545 31.333 31.823 0.092 0.000 0.993 66 V HN 1.178 nan 8.190 nan 0.000 0.477 67 A N 5.420 128.379 122.820 0.233 0.000 2.925 67 A HA -0.195 4.125 4.320 -0.000 0.000 0.265 67 A C 0.917 178.598 177.584 0.162 0.000 1.419 67 A CA 0.647 52.795 52.037 0.185 0.000 0.807 67 A CB -2.156 16.933 19.000 0.149 0.000 1.043 67 A HN 2.018 nan 8.150 nan 0.000 0.600 68 N N -1.601 117.203 118.700 0.173 0.000 2.669 68 N HA -0.236 4.504 4.740 -0.000 0.000 0.266 68 N C -0.315 175.253 175.510 0.097 0.000 1.024 68 N CA 1.620 54.746 53.050 0.126 0.000 0.766 68 N CB -1.343 37.194 38.487 0.084 0.000 0.898 68 N HN 0.907 nan 8.380 nan 0.000 0.548 69 Q N 0.027 119.910 119.800 0.138 0.000 2.245 69 Q HA 0.526 4.866 4.340 -0.000 0.000 0.256 69 Q C -0.176 175.826 176.000 0.004 0.000 0.942 69 Q CA -0.861 54.945 55.803 0.004 0.000 0.896 69 Q CB 2.345 30.985 28.738 -0.163 0.000 1.272 69 Q HN 0.238 nan 8.270 nan 0.000 0.442 70 V N 4.353 124.210 119.914 -0.095 0.000 2.257 70 V HA 0.301 4.421 4.120 -0.000 0.000 0.269 70 V C -0.080 175.864 176.094 -0.250 0.000 1.040 70 V CA -0.318 61.915 62.300 -0.113 0.000 0.813 70 V CB 0.313 32.088 31.823 -0.080 0.000 1.065 70 V HN 0.646 nan 8.190 nan 0.000 0.457 71 I N 3.735 124.106 120.570 -0.331 0.000 2.474 71 I HA 0.258 4.428 4.170 -0.000 0.000 0.287 71 I C 1.698 177.639 176.117 -0.294 0.000 1.048 71 I CA -0.444 60.536 61.300 -0.533 0.000 1.383 71 I CB 1.019 38.563 38.000 -0.760 0.000 1.412 71 I HN 0.585 nan 8.210 nan 0.000 0.531 72 H N 3.185 122.128 119.070 -0.212 0.000 2.353 72 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 72 H C 1.618 176.878 175.328 -0.113 0.000 1.103 72 H CA 2.067 58.032 56.048 -0.139 0.000 1.293 72 H CB -0.348 29.355 29.762 -0.098 0.000 1.372 72 H HN 0.667 nan 8.280 nan 0.000 0.501 73 T N -1.780 112.793 114.554 0.032 0.000 3.228 73 T HA 0.092 4.442 4.350 -0.000 0.000 0.278 73 T C 0.076 174.805 174.700 0.048 0.000 1.014 73 T CA -0.450 61.670 62.100 0.033 0.000 0.904 73 T CB 0.017 68.928 68.868 0.072 0.000 1.110 73 T HN -0.023 nan 8.240 nan 0.000 0.541 74 D N 0.864 121.275 120.400 0.017 0.000 2.352 74 D HA 0.239 4.879 4.640 -0.000 0.000 0.245 74 D C 0.576 176.935 176.300 0.099 0.000 1.224 74 D CA -1.042 53.021 54.000 0.105 0.000 0.879 74 D CB -0.014 40.857 40.800 0.119 0.000 1.057 74 D HN 0.181 nan 8.370 nan 0.000 0.491 75 F N 3.651 123.627 119.950 0.043 0.000 2.126 75 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 75 F C 2.123 177.923 175.800 -0.001 0.000 1.096 75 F CA 1.131 59.142 58.000 0.018 0.000 1.255 75 F CB 0.007 39.020 39.000 0.022 0.000 0.997 75 F HN 0.428 nan 8.300 nan 0.000 0.479 76 N N 0.205 119.063 118.700 0.264 0.000 2.028 76 N HA -0.257 4.483 4.740 -0.000 0.000 0.194 76 N C 2.235 177.709 175.510 -0.059 0.000 1.050 76 N CA 1.952 55.085 53.050 0.137 0.000 0.848 76 N CB -1.165 37.409 38.487 0.146 0.000 1.038 76 N HN 0.432 nan 8.380 nan 0.000 0.423 77 C N 1.004 120.218 119.300 -0.143 0.000 2.413 77 C HA 0.030 4.490 4.460 -0.000 0.000 0.276 77 C C 2.861 177.733 174.990 -0.197 0.000 1.248 77 C CA 0.291 59.085 59.018 -0.373 0.000 1.742 77 C CB -1.430 26.197 27.740 -0.189 0.000 2.017 77 C HN 0.480 nan 8.230 nan 0.000 0.481 78 L N 0.492 121.636 121.223 -0.132 0.000 2.046 78 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 78 L C 2.771 179.561 176.870 -0.134 0.000 1.077 78 L CA 2.034 56.780 54.840 -0.156 0.000 0.747 78 L CB -1.470 40.452 42.059 -0.230 0.000 0.896 78 L HN 0.411 nan 8.230 nan 0.000 0.432 79 S N -0.282 115.353 115.700 -0.109 0.000 2.365 79 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 79 S C 2.101 176.750 174.600 0.082 0.000 1.039 79 S CA 1.364 59.565 58.200 0.001 0.000 1.033 79 S CB -0.269 63.010 63.200 0.131 0.000 0.887 79 S HN 0.200 nan 8.310 nan 0.000 0.447 80 V N 1.453 121.404 119.914 0.061 0.000 2.282 80 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 80 V C 2.313 178.553 176.094 0.243 0.000 1.057 80 V CA 1.791 64.204 62.300 0.187 0.000 1.032 80 V CB -0.862 30.952 31.823 -0.016 0.000 0.645 80 V HN 0.349 nan 8.190 nan 0.000 0.447 81 V N -0.283 119.677 119.914 0.076 0.000 2.295 81 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 81 V C 2.512 178.622 176.094 0.027 0.000 1.049 81 V CA 2.259 64.583 62.300 0.039 0.000 1.024 81 V CB -0.721 31.076 31.823 -0.044 0.000 0.648 81 V HN 0.580 nan 8.190 nan 0.000 0.447 82 Q N -0.732 119.077 119.800 0.015 0.000 2.124 82 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 82 Q C 2.220 178.258 176.000 0.063 0.000 0.977 82 Q CA 2.096 57.900 55.803 0.001 0.000 0.850 82 Q CB -0.349 28.376 28.738 -0.021 0.000 0.901 82 Q HN 0.727 nan 8.270 nan 0.000 0.429 83 Y N 0.664 120.960 120.300 -0.007 0.000 2.163 83 Y HA -0.138 4.412 4.550 -0.000 0.000 0.288 83 Y C 2.231 178.076 175.900 -0.092 0.000 1.136 83 Y CA 1.753 59.839 58.100 -0.024 0.000 1.147 83 Y CB -0.727 37.761 38.460 0.045 0.000 0.987 83 Y HN 0.168 nan 8.280 nan 0.000 0.509 84 A N -0.716 122.059 122.820 -0.075 0.000 1.883 84 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 84 A C 2.349 179.823 177.584 -0.183 0.000 1.186 84 A CA 2.464 54.387 52.037 -0.190 0.000 0.624 84 A CB -1.298 17.767 19.000 0.110 0.000 0.822 84 A HN 0.332 nan 8.150 nan 0.000 0.444 85 V N 0.034 119.881 119.914 -0.113 0.000 2.331 85 V HA -0.123 3.997 4.120 -0.000 0.000 0.242 85 V C 2.035 178.051 176.094 -0.130 0.000 1.034 85 V CA 2.059 64.287 62.300 -0.120 0.000 1.027 85 V CB -0.702 31.046 31.823 -0.127 0.000 0.667 85 V HN 0.465 nan 8.190 nan 0.000 0.457 86 D N -0.223 120.108 120.400 -0.114 0.000 2.194 86 D HA -0.042 4.598 4.640 -0.000 0.000 0.204 86 D C 1.933 178.162 176.300 -0.117 0.000 0.964 86 D CA 1.049 54.993 54.000 -0.094 0.000 0.846 86 D CB 0.173 40.939 40.800 -0.057 0.000 0.962 86 D HN 0.353 nan 8.370 nan 0.000 0.490 87 V N 0.265 120.066 119.914 -0.190 0.000 2.627 87 V HA 0.041 4.161 4.120 -0.000 0.000 0.239 87 V C 2.298 178.189 176.094 -0.340 0.000 1.077 87 V CA 0.385 62.536 62.300 -0.247 0.000 1.103 87 V CB -0.258 31.403 31.823 -0.270 0.000 0.802 87 V HN 0.069 nan 8.190 nan 0.000 0.482 88 L N 0.046 120.964 121.223 -0.508 0.000 2.478 88 L HA 0.106 4.446 4.340 -0.000 0.000 0.223 88 L C 0.917 177.633 176.870 -0.255 0.000 1.140 88 L CA 0.319 54.896 54.840 -0.438 0.000 0.842 88 L CB -0.402 41.291 42.059 -0.610 0.000 0.953 88 L HN 0.315 nan 8.230 nan 0.000 0.452 89 K N 0.140 120.417 120.400 -0.205 0.000 3.069 89 K HA -0.181 4.139 4.320 -0.000 0.000 0.267 89 K C 0.001 176.539 176.600 -0.103 0.000 1.082 89 K CA 0.719 56.928 56.287 -0.129 0.000 0.782 89 K CB -2.382 30.059 32.500 -0.097 0.000 1.230 89 K HN 0.346 nan 8.250 nan 0.000 0.488 90 I N 1.298 121.799 120.570 -0.114 0.000 2.618 90 I HA -0.093 4.077 4.170 -0.000 0.000 0.284 90 I C 1.640 177.721 176.117 -0.060 0.000 1.146 90 I CA 0.618 61.882 61.300 -0.061 0.000 1.425 90 I CB 0.361 38.345 38.000 -0.026 0.000 1.383 90 I HN 0.125 nan 8.210 nan 0.000 0.562 91 E N 4.478 124.624 120.200 -0.089 0.000 2.481 91 E HA 0.122 4.472 4.350 -0.000 0.000 0.198 91 E C -0.516 175.872 176.600 -0.354 0.000 1.027 91 E CA 0.168 56.440 56.400 -0.214 0.000 0.900 91 E CB 0.351 29.881 29.700 -0.283 0.000 0.993 91 E HN 0.487 nan 8.360 nan 0.000 0.482 92 H N 0.043 119.189 119.070 0.126 0.000 2.759 92 H HA 0.411 4.967 4.556 -0.000 0.000 0.354 92 H C -0.657 174.813 175.328 0.237 0.000 1.074 92 H CA -0.560 55.645 56.048 0.262 0.000 1.226 92 H CB 1.590 31.588 29.762 0.393 0.000 1.648 92 H HN -0.059 nan 8.280 nan 0.000 0.529 93 I N 4.556 125.318 120.570 0.320 0.000 2.418 93 I HA 0.319 4.489 4.170 -0.000 0.000 0.287 93 I C -0.169 176.002 176.117 0.090 0.000 1.008 93 I CA -0.512 60.894 61.300 0.176 0.000 1.104 93 I CB 1.883 39.924 38.000 0.068 0.000 1.264 93 I HN 0.296 nan 8.210 nan 0.000 0.438 94 I N 6.870 127.390 120.570 -0.084 0.000 2.362 94 I HA 0.425 4.595 4.170 -0.000 0.000 0.289 94 I C -0.286 175.488 176.117 -0.572 0.000 0.994 94 I CA -0.454 60.547 61.300 -0.497 0.000 1.158 94 I CB 1.640 39.135 38.000 -0.841 0.000 1.315 94 I HN 0.371 nan 8.210 nan 0.000 0.451 95 I N 5.727 125.986 120.570 -0.518 0.000 2.331 95 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 95 I C -0.438 175.375 176.117 -0.507 0.000 0.998 95 I CA -0.342 60.707 61.300 -0.419 0.000 1.267 95 I CB 1.472 39.353 38.000 -0.200 0.000 1.386 95 I HN 0.559 nan 8.210 nan 0.000 0.476 96 C N 6.211 125.212 119.300 -0.497 0.000 2.344 96 C HA 0.722 5.182 4.460 -0.000 0.000 0.326 96 C C 0.728 175.737 174.990 0.031 0.000 1.201 96 C CA -0.310 58.546 59.018 -0.270 0.000 1.410 96 C CB -0.302 27.155 27.740 -0.471 0.000 2.070 96 C HN 0.963 nan 8.230 nan 0.000 0.445 97 G N 3.245 112.119 108.800 0.123 0.000 2.563 97 G HA2 0.662 4.622 3.960 -0.000 0.000 0.283 97 G HA3 0.662 4.622 3.960 -0.000 0.000 0.283 97 G C -0.871 174.256 174.900 0.380 0.000 1.309 97 G CA -0.190 45.043 45.100 0.221 0.000 1.022 97 G HN 1.077 nan 8.290 nan 0.000 0.501 98 H N -3.437 115.726 119.070 0.155 0.000 3.064 98 H HA 0.588 5.144 4.556 -0.000 0.000 0.352 98 H C -0.010 175.377 175.328 0.098 0.000 1.260 98 H CA -0.549 55.614 56.048 0.192 0.000 1.160 98 H CB 0.791 30.737 29.762 0.306 0.000 1.879 98 H HN 0.698 nan 8.280 nan 0.000 0.544 99 T N -0.179 114.369 114.554 -0.011 0.000 2.748 99 T HA 0.118 4.468 4.350 -0.000 0.000 0.304 99 T C 0.290 174.925 174.700 -0.107 0.000 1.041 99 T CA -0.145 61.901 62.100 -0.089 0.000 1.033 99 T CB -0.007 68.825 68.868 -0.059 0.000 0.995 99 T HN 0.847 nan 8.240 nan 0.000 0.536 100 N N -1.511 117.160 118.700 -0.049 0.000 2.725 100 N HA -0.163 4.577 4.740 -0.000 0.000 0.251 100 N C -0.227 175.266 175.510 -0.029 0.000 1.031 100 N CA 0.493 53.555 53.050 0.020 0.000 0.720 100 N CB -2.178 36.328 38.487 0.033 0.000 0.930 100 N HN 0.867 nan 8.380 nan 0.000 0.543 101 C N -0.398 118.801 119.300 -0.168 0.000 2.464 101 C HA 0.527 4.987 4.460 -0.000 0.000 0.370 101 C C 2.263 177.289 174.990 0.060 0.000 1.267 101 C CA 0.031 58.907 59.018 -0.236 0.000 1.781 101 C CB -0.335 27.174 27.740 -0.386 0.000 2.431 101 C HN 0.613 nan 8.230 nan 0.000 0.556 102 G N 4.396 113.263 108.800 0.112 0.000 2.418 102 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.217 102 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.217 102 G C 1.605 176.570 174.900 0.109 0.000 1.158 102 G CA 1.035 46.206 45.100 0.118 0.000 0.771 102 G HN 1.007 nan 8.290 nan 0.000 0.545 103 G N 1.134 109.994 108.800 0.101 0.000 2.446 103 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.217 103 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.217 103 G C 1.671 176.601 174.900 0.051 0.000 1.168 103 G CA 0.901 46.061 45.100 0.100 0.000 0.771 103 G HN 0.313 nan 8.290 nan 0.000 0.551 104 I N 0.631 121.191 120.570 -0.017 0.000 2.179 104 I HA -0.124 4.046 4.170 -0.000 0.000 0.242 104 I C 2.437 178.441 176.117 -0.188 0.000 1.088 104 I CA 1.200 62.418 61.300 -0.136 0.000 1.357 104 I CB -1.248 36.610 38.000 -0.237 0.000 1.051 104 I HN 0.243 nan 8.210 nan 0.000 0.409 105 H N 0.650 119.671 119.070 -0.083 0.000 2.389 105 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 105 H C 2.242 177.547 175.328 -0.040 0.000 1.081 105 H CA 1.546 57.547 56.048 -0.078 0.000 1.345 105 H CB 0.067 29.795 29.762 -0.057 0.000 1.393 105 H HN 0.293 nan 8.280 nan 0.000 0.520 106 A N 1.173 124.055 122.820 0.103 0.000 1.902 106 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 106 A C 2.683 180.308 177.584 0.069 0.000 1.181 106 A CA 1.678 53.765 52.037 0.084 0.000 0.623 106 A CB -0.768 18.285 19.000 0.088 0.000 0.818 106 A HN 0.429 nan 8.150 nan 0.000 0.443 107 A N -0.760 122.083 122.820 0.038 0.000 2.019 107 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 107 A C 2.176 179.780 177.584 0.034 0.000 1.164 107 A CA 1.717 53.775 52.037 0.035 0.000 0.644 107 A CB -0.492 18.505 19.000 -0.005 0.000 0.805 107 A HN 0.560 nan 8.150 nan 0.000 0.449 108 M N -0.450 119.105 119.600 -0.075 0.000 2.435 108 M HA 0.162 4.642 4.480 -0.000 0.000 0.265 108 M C 1.261 177.634 176.300 0.122 0.000 1.104 108 M CA 0.359 55.577 55.300 -0.136 0.000 1.140 108 M CB -0.307 32.021 32.600 -0.454 0.000 1.372 108 M HN 0.357 nan 8.290 nan 0.000 0.456 109 A N 1.311 124.192 122.820 0.102 0.000 2.520 109 A HA -0.021 4.299 4.320 -0.000 0.000 0.235 109 A C 0.379 178.055 177.584 0.153 0.000 1.065 109 A CA -0.046 52.065 52.037 0.124 0.000 0.764 109 A CB 0.097 19.154 19.000 0.095 0.000 1.002 109 A HN 0.314 nan 8.150 nan 0.000 0.502 110 D N 0.473 120.957 120.400 0.140 0.000 2.347 110 D HA 0.001 4.641 4.640 -0.000 0.000 0.215 110 D C 0.612 176.970 176.300 0.097 0.000 0.976 110 D CA 0.881 54.957 54.000 0.127 0.000 0.884 110 D CB 0.059 40.924 40.800 0.108 0.000 0.915 110 D HN 0.542 nan 8.370 nan 0.000 0.526 111 K N 1.347 121.798 120.400 0.086 0.000 2.237 111 K HA 0.038 4.358 4.320 -0.000 0.000 0.270 111 K C -0.324 176.317 176.600 0.068 0.000 1.015 111 K CA -0.231 56.097 56.287 0.068 0.000 0.949 111 K CB 0.757 33.292 32.500 0.058 0.000 0.976 111 K HN -0.175 nan 8.250 nan 0.000 0.472 112 D N 4.580 125.015 120.400 0.057 0.000 2.380 112 D HA 0.102 4.742 4.640 -0.000 0.000 0.230 112 D C 0.560 176.890 176.300 0.051 0.000 1.154 112 D CA 0.002 54.036 54.000 0.056 0.000 0.859 112 D CB 0.885 41.714 40.800 0.048 0.000 1.045 112 D HN 0.422 nan 8.370 nan 0.000 0.495 113 L N 1.882 123.139 121.223 0.057 0.000 2.607 113 L HA 0.229 4.569 4.340 -0.000 0.000 0.228 113 L C 1.455 178.353 176.870 0.047 0.000 1.123 113 L CA -0.141 54.730 54.840 0.051 0.000 0.890 113 L CB -0.153 41.941 42.059 0.059 0.000 1.103 113 L HN 0.556 nan 8.230 nan 0.000 0.468 114 G N 0.513 109.342 108.800 0.049 0.000 2.484 114 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.225 114 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.225 114 G C 0.240 175.174 174.900 0.057 0.000 1.250 114 G CA -0.054 45.073 45.100 0.045 0.000 0.926 114 G HN -0.014 nan 8.290 nan 0.000 0.581 115 L N 0.126 121.380 121.223 0.051 0.000 2.051 115 L HA -0.062 4.278 4.340 -0.000 0.000 0.214 115 L C 2.739 179.667 176.870 0.097 0.000 1.076 115 L CA 3.195 58.074 54.840 0.064 0.000 0.758 115 L CB -0.644 41.442 42.059 0.044 0.000 0.890 115 L HN 0.827 nan 8.230 nan 0.000 0.433 116 I N -0.185 120.437 120.570 0.086 0.000 2.335 116 I HA -0.304 3.865 4.170 -0.000 0.000 0.251 116 I C 2.028 178.256 176.117 0.184 0.000 1.129 116 I CA 1.347 62.723 61.300 0.126 0.000 1.402 116 I CB -0.625 37.422 38.000 0.078 0.000 1.069 116 I HN 0.379 nan 8.210 nan 0.000 0.424 117 N N 1.000 119.780 118.700 0.133 0.000 2.205 117 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 117 N C 1.537 177.127 175.510 0.133 0.000 1.015 117 N CA 1.274 54.399 53.050 0.125 0.000 0.862 117 N CB -0.418 38.124 38.487 0.092 0.000 0.986 117 N HN 0.474 nan 8.380 nan 0.000 0.429 118 N N -0.369 118.418 118.700 0.146 0.000 2.142 118 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 118 N C 1.577 177.202 175.510 0.191 0.000 1.023 118 N CA 0.611 53.739 53.050 0.130 0.000 0.852 118 N CB -0.443 38.124 38.487 0.132 0.000 0.998 118 N HN 0.465 nan 8.380 nan 0.000 0.424 119 W N 1.488 122.844 121.300 0.093 0.000 2.338 119 W HA -0.120 4.540 4.660 -0.000 0.000 0.304 119 W C 0.923 177.543 176.519 0.169 0.000 1.212 119 W CA 0.673 58.108 57.345 0.150 0.000 1.264 119 W CB 0.020 29.540 29.460 0.100 0.000 1.142 119 W HN 0.009 nan 8.180 nan 0.000 0.512 120 L N 0.694 122.062 121.223 0.241 0.000 2.554 120 L HA -0.038 4.302 4.340 -0.000 0.000 0.226 120 L C 2.275 179.165 176.870 0.034 0.000 1.137 120 L CA 0.896 55.813 54.840 0.128 0.000 0.863 120 L CB -1.436 40.722 42.059 0.165 0.000 0.985 120 L HN -0.007 nan 8.230 nan 0.000 0.451 121 L N -1.292 119.918 121.223 -0.021 0.000 2.191 121 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 121 L C 2.509 179.276 176.870 -0.172 0.000 1.103 121 L CA 0.760 55.542 54.840 -0.098 0.000 0.769 121 L CB -0.509 41.462 42.059 -0.148 0.000 0.908 121 L HN 0.426 nan 8.230 nan 0.000 0.438 122 H N -0.494 118.512 119.070 -0.106 0.000 2.395 122 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 122 H C 2.250 177.519 175.328 -0.098 0.000 1.070 122 H CA 1.107 57.073 56.048 -0.137 0.000 1.356 122 H CB 0.298 29.897 29.762 -0.271 0.000 1.401 122 H HN 0.245 nan 8.280 nan 0.000 0.524 123 I N 0.984 121.565 120.570 0.018 0.000 2.315 123 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 123 I C 2.409 178.528 176.117 0.003 0.000 1.117 123 I CA 0.923 62.223 61.300 0.001 0.000 1.404 123 I CB -0.809 37.180 38.000 -0.019 0.000 1.071 123 I HN 0.143 nan 8.210 nan 0.000 0.419 124 R N 0.603 121.091 120.500 -0.019 0.000 2.092 124 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 124 R C 1.835 177.967 176.300 -0.279 0.000 1.119 124 R CA 1.271 57.287 56.100 -0.139 0.000 0.970 124 R CB -0.215 30.030 30.300 -0.091 0.000 0.864 124 R HN 0.358 nan 8.270 nan 0.000 0.440 125 D N 0.754 121.129 120.400 -0.041 0.000 2.117 125 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 125 D C 1.856 178.212 176.300 0.092 0.000 0.987 125 D CA 1.119 55.163 54.000 0.074 0.000 0.829 125 D CB -0.130 40.712 40.800 0.069 0.000 0.961 125 D HN 0.210 nan 8.370 nan 0.000 0.460 126 I N -0.082 120.544 120.570 0.094 0.000 2.226 126 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 126 I C 2.318 178.593 176.117 0.264 0.000 1.100 126 I CA 0.576 61.988 61.300 0.186 0.000 1.374 126 I CB -0.132 37.965 38.000 0.161 0.000 1.057 126 I HN 0.123 nan 8.210 nan 0.000 0.413 127 W N 2.034 123.263 121.300 -0.119 0.000 2.317 127 W HA -0.269 4.391 4.660 -0.000 0.000 0.318 127 W C 2.190 178.676 176.519 -0.056 0.000 1.227 127 W CA 1.553 58.792 57.345 -0.177 0.000 1.269 127 W CB -0.954 28.229 29.460 -0.462 0.000 1.155 127 W HN 0.099 nan 8.180 nan 0.000 0.484 128 F N 0.925 120.961 119.950 0.143 0.000 2.234 128 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 128 F C 2.427 178.226 175.800 -0.002 0.000 1.087 128 F CA 1.652 59.628 58.000 -0.040 0.000 1.340 128 F CB -1.505 37.432 39.000 -0.104 0.000 1.031 128 F HN -0.075 nan 8.300 nan 0.000 0.500 129 K N -0.400 120.088 120.400 0.148 0.000 2.209 129 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 129 K C 0.632 177.065 176.600 -0.278 0.000 1.048 129 K CA 1.372 57.613 56.287 -0.078 0.000 0.940 129 K CB -0.125 32.290 32.500 -0.142 0.000 0.729 129 K HN 0.313 nan 8.250 nan 0.000 0.451 130 H N -1.474 117.704 119.070 0.180 0.000 2.467 130 H HA 0.149 4.705 4.556 -0.000 0.000 0.275 130 H C 1.080 176.536 175.328 0.215 0.000 1.131 130 H CA 0.197 56.345 56.048 0.167 0.000 0.989 130 H CB 1.062 30.902 29.762 0.130 0.000 1.696 130 H HN 0.327 nan 8.280 nan 0.000 0.574 131 G N -0.335 108.640 108.800 0.292 0.000 2.448 131 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 131 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 131 G C 1.421 176.465 174.900 0.239 0.000 1.135 131 G CA 0.184 45.454 45.100 0.284 0.000 0.784 131 G HN 0.452 nan 8.290 nan 0.000 0.543 132 H N 0.142 119.285 119.070 0.121 0.000 2.326 132 H HA 0.054 4.610 4.556 -0.000 0.000 0.301 132 H C 2.453 177.839 175.328 0.097 0.000 1.081 132 H CA 1.301 57.401 56.048 0.087 0.000 1.334 132 H CB -0.006 29.791 29.762 0.059 0.000 1.385 132 H HN 0.301 nan 8.280 nan 0.000 0.504 133 L N 0.637 121.957 121.223 0.162 0.000 2.012 133 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 133 L C 2.430 179.340 176.870 0.066 0.000 1.073 133 L CA 1.236 56.130 54.840 0.091 0.000 0.748 133 L CB -0.317 41.825 42.059 0.138 0.000 0.891 133 L HN 0.253 nan 8.230 nan 0.000 0.431 134 L N -0.597 120.711 121.223 0.142 0.000 2.141 134 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 134 L C 2.571 179.523 176.870 0.136 0.000 1.094 134 L CA 1.006 55.935 54.840 0.148 0.000 0.763 134 L CB -0.962 41.259 42.059 0.271 0.000 0.908 134 L HN 0.397 nan 8.230 nan 0.000 0.437 135 G N -0.197 108.678 108.800 0.124 0.000 2.443 135 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 135 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 135 G C 1.639 176.543 174.900 0.007 0.000 1.131 135 G CA 0.245 45.393 45.100 0.079 0.000 0.775 135 G HN 0.286 nan 8.290 nan 0.000 0.547 136 K N -0.823 119.548 120.400 -0.048 0.000 2.362 136 K HA 0.086 4.406 4.320 -0.000 0.000 0.200 136 K C 0.196 176.783 176.600 -0.022 0.000 1.046 136 K CA -0.161 56.089 56.287 -0.062 0.000 0.952 136 K CB -0.051 32.387 32.500 -0.104 0.000 0.753 136 K HN 0.160 nan 8.250 nan 0.000 0.466 137 L N 0.963 122.185 121.223 -0.002 0.000 2.439 137 L HA 0.043 4.383 4.340 -0.000 0.000 0.261 137 L C 0.609 177.484 176.870 0.008 0.000 1.153 137 L CA 0.055 54.895 54.840 -0.000 0.000 0.808 137 L CB 1.029 43.087 42.059 -0.003 0.000 1.126 137 L HN 0.009 nan 8.230 nan 0.000 0.460 138 S N 1.976 117.678 115.700 0.004 0.000 2.549 138 S HA 0.172 4.642 4.470 -0.000 0.000 0.286 138 S C -1.758 172.850 174.600 0.014 0.000 1.314 138 S CA -0.775 57.431 58.200 0.009 0.000 1.062 138 S CB 0.546 63.749 63.200 0.005 0.000 0.865 138 S HN 0.508 nan 8.310 nan 0.000 0.498 139 P HA -0.195 nan 4.420 nan 0.000 0.218 139 P C 1.158 178.468 177.300 0.017 0.000 1.154 139 P CA 1.684 64.805 63.100 0.035 0.000 0.872 139 P CB 0.016 31.744 31.700 0.045 0.000 0.790 140 E N -1.034 119.175 120.200 0.015 0.000 2.478 140 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 140 E C 1.311 177.911 176.600 0.001 0.000 1.046 140 E CA 0.697 57.105 56.400 0.014 0.000 0.870 140 E CB -0.107 29.601 29.700 0.013 0.000 0.818 140 E HN 0.026 nan 8.360 nan 0.000 0.527 141 K N -0.436 119.956 120.400 -0.014 0.000 2.360 141 K HA 0.145 4.465 4.320 -0.000 0.000 0.196 141 K C 1.657 178.219 176.600 -0.063 0.000 1.049 141 K CA 0.006 56.274 56.287 -0.030 0.000 1.049 141 K CB 0.300 32.786 32.500 -0.023 0.000 0.881 141 K HN 0.065 nan 8.250 nan 0.000 0.542 142 R N 0.883 121.337 120.500 -0.076 0.000 2.096 142 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 142 R C 2.213 178.372 176.300 -0.235 0.000 1.127 142 R CA 1.413 57.434 56.100 -0.132 0.000 0.968 142 R CB -0.299 29.927 30.300 -0.124 0.000 0.861 142 R HN 0.106 nan 8.270 nan 0.000 0.440 143 A N 1.182 123.846 122.820 -0.261 0.000 1.902 143 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 143 A C 1.531 178.944 177.584 -0.285 0.000 1.181 143 A CA 1.778 53.578 52.037 -0.396 0.000 0.623 143 A CB -0.325 18.325 19.000 -0.584 0.000 0.818 143 A HN 0.135 nan 8.150 nan 0.000 0.443 144 D N -1.351 118.945 120.400 -0.173 0.000 2.183 144 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 144 D C 1.812 178.042 176.300 -0.116 0.000 0.969 144 D CA 1.365 55.291 54.000 -0.122 0.000 0.842 144 D CB -0.183 40.574 40.800 -0.071 0.000 0.957 144 D HN 0.388 nan 8.370 nan 0.000 0.484 145 M N 0.121 119.649 119.600 -0.120 0.000 2.123 145 M HA -0.019 4.461 4.480 -0.000 0.000 0.263 145 M C 1.747 177.963 176.300 -0.139 0.000 1.069 145 M CA 0.978 56.212 55.300 -0.109 0.000 1.133 145 M CB -0.474 32.073 32.600 -0.088 0.000 1.356 145 M HN 0.037 nan 8.290 nan 0.000 0.415 146 L N -0.189 120.919 121.223 -0.192 0.000 2.079 146 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 146 L C 1.962 178.726 176.870 -0.176 0.000 1.081 146 L CA 2.199 56.909 54.840 -0.218 0.000 0.752 146 L CB -1.275 40.564 42.059 -0.365 0.000 0.896 146 L HN 0.408 nan 8.230 nan 0.000 0.433 147 T N -0.431 114.015 114.554 -0.179 0.000 2.720 147 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 147 T C 1.876 176.531 174.700 -0.075 0.000 1.037 147 T CA 1.983 64.004 62.100 -0.131 0.000 1.144 147 T CB -0.157 68.626 68.868 -0.142 0.000 0.864 147 T HN 0.392 nan 8.240 nan 0.000 0.444 148 K N 0.402 120.758 120.400 -0.074 0.000 2.062 148 K HA 0.150 4.470 4.320 -0.000 0.000 0.205 148 K C 2.246 178.813 176.600 -0.054 0.000 1.051 148 K CA 0.907 57.168 56.287 -0.043 0.000 0.941 148 K CB -0.218 32.255 32.500 -0.044 0.000 0.719 148 K HN 0.288 nan 8.250 nan 0.000 0.440 149 I N 1.634 122.142 120.570 -0.104 0.000 2.286 149 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 149 I C 2.215 178.296 176.117 -0.061 0.000 1.115 149 I CA 0.979 62.189 61.300 -0.149 0.000 1.392 149 I CB -0.340 37.486 38.000 -0.290 0.000 1.065 149 I HN 0.224 nan 8.210 nan 0.000 0.418 150 N N 0.954 119.627 118.700 -0.046 0.000 2.069 150 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 150 N C 1.766 177.285 175.510 0.015 0.000 1.031 150 N CA 1.545 54.589 53.050 -0.010 0.000 0.852 150 N CB -0.210 38.258 38.487 -0.032 0.000 1.018 150 N HN 0.077 nan 8.380 nan 0.000 0.423 151 V N 0.704 120.626 119.914 0.013 0.000 2.287 151 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 151 V C 2.425 178.552 176.094 0.055 0.000 1.053 151 V CA 1.966 64.282 62.300 0.026 0.000 1.027 151 V CB -1.282 30.563 31.823 0.037 0.000 0.646 151 V HN 0.524 nan 8.190 nan 0.000 0.447 152 A N -0.442 122.421 122.820 0.071 0.000 1.883 152 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 152 A C 2.193 179.922 177.584 0.242 0.000 1.186 152 A CA 1.755 53.877 52.037 0.142 0.000 0.624 152 A CB -0.468 18.585 19.000 0.089 0.000 0.822 152 A HN 0.542 nan 8.150 nan 0.000 0.444 153 E N -0.261 120.071 120.200 0.219 0.000 2.153 153 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 153 E C 2.149 178.834 176.600 0.142 0.000 0.988 153 E CA 1.108 57.647 56.400 0.232 0.000 0.811 153 E CB -0.272 29.551 29.700 0.205 0.000 0.746 153 E HN 0.595 nan 8.360 nan 0.000 0.466 154 Q N 0.205 120.050 119.800 0.076 0.000 2.123 154 Q HA -0.030 4.309 4.340 -0.000 0.000 0.199 154 Q C 2.495 178.511 176.000 0.028 0.000 0.966 154 Q CA 0.526 56.339 55.803 0.016 0.000 0.845 154 Q CB -0.556 28.176 28.738 -0.011 0.000 0.907 154 Q HN 0.162 nan 8.270 nan 0.000 0.439 155 V N 0.540 120.492 119.914 0.063 0.000 2.343 155 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 155 V C 2.072 178.240 176.094 0.123 0.000 1.051 155 V CA 1.702 64.046 62.300 0.073 0.000 1.036 155 V CB -0.748 31.129 31.823 0.089 0.000 0.654 155 V HN 0.240 nan 8.190 nan 0.000 0.451 156 Y N 1.987 122.273 120.300 -0.024 0.000 2.145 156 Y HA -0.222 4.328 4.550 -0.000 0.000 0.286 156 Y C 2.521 178.375 175.900 -0.077 0.000 1.145 156 Y CA 1.812 59.835 58.100 -0.128 0.000 1.148 156 Y CB -0.542 37.661 38.460 -0.429 0.000 0.981 156 Y HN 0.308 nan 8.280 nan 0.000 0.507 157 N N 0.164 118.843 118.700 -0.035 0.000 2.104 157 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 157 N C 1.898 177.365 175.510 -0.071 0.000 1.024 157 N CA 1.389 54.406 53.050 -0.054 0.000 0.853 157 N CB -0.889 37.563 38.487 -0.058 0.000 1.008 157 N HN 0.390 nan 8.380 nan 0.000 0.424 158 L N 0.880 122.066 121.223 -0.061 0.000 2.012 158 L HA -0.015 4.324 4.340 -0.000 0.000 0.210 158 L C 1.985 178.780 176.870 -0.124 0.000 1.073 158 L CA 1.926 56.717 54.840 -0.082 0.000 0.748 158 L CB -1.193 40.831 42.059 -0.060 0.000 0.891 158 L HN 0.194 nan 8.230 nan 0.000 0.431 159 G N -1.340 107.418 108.800 -0.071 0.000 2.509 159 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 159 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 159 G C 1.620 176.473 174.900 -0.079 0.000 1.124 159 G CA 0.504 45.589 45.100 -0.025 0.000 0.776 159 G HN 0.430 nan 8.290 nan 0.000 0.547 160 R N 0.319 120.715 120.500 -0.172 0.000 2.300 160 R HA 0.116 4.456 4.340 -0.000 0.000 0.199 160 R C 1.109 177.304 176.300 -0.176 0.000 0.920 160 R CA 0.428 56.406 56.100 -0.204 0.000 1.046 160 R CB 0.057 30.160 30.300 -0.328 0.000 0.984 160 R HN 0.349 nan 8.270 nan 0.000 0.493 161 T N -1.051 113.403 114.554 -0.167 0.000 2.932 161 T HA -0.047 4.303 4.350 -0.000 0.000 0.312 161 T C 1.545 176.144 174.700 -0.168 0.000 1.071 161 T CA 0.055 62.059 62.100 -0.159 0.000 1.128 161 T CB 1.538 70.311 68.868 -0.157 0.000 0.984 161 T HN 0.183 nan 8.240 nan 0.000 0.549 162 S N 2.671 118.283 115.700 -0.145 0.000 2.400 162 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 162 S C 1.868 176.381 174.600 -0.145 0.000 1.025 162 S CA 1.074 59.197 58.200 -0.127 0.000 0.993 162 S CB -0.907 62.228 63.200 -0.108 0.000 0.808 162 S HN 0.738 nan 8.310 nan 0.000 0.478 163 I N 1.190 121.660 120.570 -0.166 0.000 2.202 163 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 163 I C 2.520 178.485 176.117 -0.255 0.000 1.091 163 I CA 1.045 62.238 61.300 -0.177 0.000 1.368 163 I CB -0.475 37.427 38.000 -0.164 0.000 1.058 163 I HN 0.201 nan 8.210 nan 0.000 0.410 164 V N 0.787 120.493 119.914 -0.346 0.000 2.323 164 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 164 V C 2.443 178.122 176.094 -0.692 0.000 1.041 164 V CA 1.624 63.551 62.300 -0.622 0.000 1.025 164 V CB -0.724 30.669 31.823 -0.717 0.000 0.656 164 V HN 0.341 nan 8.190 nan 0.000 0.451 165 K N 0.354 120.530 120.400 -0.374 0.000 2.044 165 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 165 K C 2.382 178.956 176.600 -0.043 0.000 1.049 165 K CA 1.967 58.197 56.287 -0.095 0.000 0.927 165 K CB -0.468 32.016 32.500 -0.026 0.000 0.713 165 K HN 0.416 nan 8.250 nan 0.000 0.443 166 S N 0.884 116.523 115.700 -0.101 0.000 2.368 166 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 166 S C 2.166 176.730 174.600 -0.061 0.000 1.029 166 S CA 1.120 59.283 58.200 -0.062 0.000 0.988 166 S CB -0.219 62.937 63.200 -0.075 0.000 0.838 166 S HN 0.447 nan 8.310 nan 0.000 0.462 167 A N 1.539 124.269 122.820 -0.151 0.000 1.883 167 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 167 A C 1.889 179.469 177.584 -0.006 0.000 1.186 167 A CA 1.472 53.426 52.037 -0.138 0.000 0.624 167 A CB -0.964 17.878 19.000 -0.263 0.000 0.822 167 A HN 0.626 nan 8.150 nan 0.000 0.444 168 W N 0.237 121.515 121.300 -0.038 0.000 2.338 168 W HA -0.087 4.573 4.660 -0.000 0.000 0.304 168 W C 2.253 178.755 176.519 -0.028 0.000 1.212 168 W CA 1.199 58.524 57.345 -0.033 0.000 1.264 168 W CB -1.013 28.427 29.460 -0.033 0.000 1.142 168 W HN 0.400 nan 8.180 nan 0.000 0.512 169 E N 0.202 120.518 120.200 0.192 0.000 2.110 169 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 169 E C 1.918 178.557 176.600 0.065 0.000 0.988 169 E CA 1.353 57.815 56.400 0.104 0.000 0.804 169 E CB -0.369 29.370 29.700 0.064 0.000 0.745 169 E HN 0.493 nan 8.360 nan 0.000 0.458 170 R N -0.426 120.106 120.500 0.053 0.000 2.335 170 R HA 0.201 4.540 4.340 -0.000 0.000 0.223 170 R C 1.027 177.350 176.300 0.038 0.000 0.940 170 R CA 0.700 56.819 56.100 0.031 0.000 1.086 170 R CB -0.157 30.148 30.300 0.010 0.000 1.073 170 R HN 0.039 nan 8.270 nan 0.000 0.504 171 G N 1.112 109.952 108.800 0.066 0.000 2.176 171 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.252 171 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.252 171 G C -0.274 174.662 174.900 0.060 0.000 1.024 171 G CA 0.379 45.517 45.100 0.062 0.000 0.755 171 G HN 0.579 nan 8.290 nan 0.000 0.507 172 Q N -0.383 119.459 119.800 0.071 0.000 2.314 172 Q HA 0.488 4.828 4.340 -0.000 0.000 0.258 172 Q C 0.489 176.547 176.000 0.097 0.000 0.954 172 Q CA -0.561 55.271 55.803 0.049 0.000 0.890 172 Q CB 0.468 29.209 28.738 0.005 0.000 1.210 172 Q HN 0.165 nan 8.270 nan 0.000 0.410 173 K N 3.890 124.321 120.400 0.050 0.000 2.338 173 K HA 0.280 4.600 4.320 -0.000 0.000 0.290 173 K C -1.702 174.921 176.600 0.037 0.000 1.069 173 K CA -0.137 56.180 56.287 0.051 0.000 0.941 173 K CB 0.065 32.566 32.500 0.002 0.000 1.023 173 K HN 0.450 nan 8.250 nan 0.000 0.477 174 L N 3.584 124.894 121.223 0.146 0.000 2.505 174 L HA 0.486 4.826 4.340 -0.000 0.000 0.266 174 L C -1.442 175.594 176.870 0.277 0.000 0.954 174 L CA 0.039 54.955 54.840 0.126 0.000 0.852 174 L CB 1.934 44.010 42.059 0.028 0.000 1.282 174 L HN 0.674 nan 8.230 nan 0.000 0.403 175 S N 5.163 120.933 115.700 0.117 0.000 2.500 175 S HA 0.855 5.325 4.470 -0.000 0.000 0.301 175 S C -0.862 173.743 174.600 0.007 0.000 1.092 175 S CA -0.807 57.461 58.200 0.114 0.000 1.030 175 S CB 1.353 64.630 63.200 0.128 0.000 1.031 175 S HN 0.624 nan 8.310 nan 0.000 0.483 176 L N 4.107 125.277 121.223 -0.088 0.000 2.322 176 L HA 0.634 4.974 4.340 -0.000 0.000 0.279 176 L C 0.060 176.681 176.870 -0.415 0.000 1.036 176 L CA -0.811 53.952 54.840 -0.129 0.000 0.807 176 L CB 1.064 43.142 42.059 0.030 0.000 1.226 176 L HN 0.712 nan 8.230 nan 0.000 0.433 177 H N 1.220 120.244 119.070 -0.076 0.000 2.821 177 H HA 0.617 5.173 4.556 -0.000 0.000 0.373 177 H C -0.529 174.545 175.328 -0.423 0.000 1.165 177 H CA -0.892 55.026 56.048 -0.217 0.000 1.154 177 H CB 2.596 32.125 29.762 -0.388 0.000 1.765 177 H HN 0.741 nan 8.280 nan 0.000 0.549 178 G N 1.632 110.303 108.800 -0.214 0.000 2.753 178 G HA2 0.381 4.341 3.960 -0.000 0.000 0.282 178 G HA3 0.381 4.341 3.960 -0.000 0.000 0.282 178 G C -1.626 173.334 174.900 0.100 0.000 1.512 178 G CA -0.463 44.542 45.100 -0.157 0.000 1.076 178 G HN 0.300 nan 8.290 nan 0.000 0.545 179 W N 1.235 122.529 121.300 -0.010 0.000 2.929 179 W HA 0.730 5.389 4.660 -0.000 0.000 0.345 179 W C -0.791 175.754 176.519 0.043 0.000 1.151 179 W CA -1.348 56.009 57.345 0.020 0.000 1.111 179 W CB 1.991 31.462 29.460 0.019 0.000 1.449 179 W HN 0.298 nan 8.180 nan 0.000 0.572 180 V N 2.424 122.541 119.914 0.340 0.000 2.525 180 V HA 0.243 4.363 4.120 -0.000 0.000 0.299 180 V C -0.965 175.319 176.094 0.317 0.000 1.034 180 V CA -0.912 61.548 62.300 0.265 0.000 0.863 180 V CB 1.655 33.567 31.823 0.148 0.000 0.999 180 V HN 0.308 nan 8.190 nan 0.000 0.423 181 F N 4.502 124.591 119.950 0.232 0.000 2.424 181 F HA 0.459 4.986 4.527 -0.000 0.000 0.356 181 F C 0.291 176.192 175.800 0.169 0.000 1.110 181 F CA -0.445 57.683 58.000 0.213 0.000 1.161 181 F CB 0.778 39.928 39.000 0.249 0.000 1.115 181 F HN 0.509 nan 8.300 nan 0.000 0.507 182 D N 5.869 125.938 120.400 -0.551 0.000 2.380 182 D HA 0.038 4.678 4.640 -0.000 0.000 0.230 182 D C 0.926 176.687 176.300 -0.898 0.000 1.154 182 D CA 0.099 53.798 54.000 -0.501 0.000 0.859 182 D CB 1.539 42.208 40.800 -0.217 0.000 1.045 182 D HN 0.547 nan 8.370 nan 0.000 0.495 183 V N 4.954 124.462 119.914 -0.677 0.000 3.026 183 V HA -0.156 3.964 4.120 -0.000 0.000 0.265 183 V C 1.332 177.275 176.094 -0.252 0.000 1.121 183 V CA 1.423 63.462 62.300 -0.434 0.000 1.142 183 V CB -0.330 31.471 31.823 -0.037 0.000 0.730 183 V HN 0.490 nan 8.190 nan 0.000 0.503 184 N N 1.238 119.798 118.700 -0.232 0.000 2.416 184 N HA -0.038 4.702 4.740 -0.000 0.000 0.177 184 N C 0.833 176.235 175.510 -0.179 0.000 1.036 184 N CA 1.398 54.357 53.050 -0.151 0.000 0.901 184 N CB 0.139 38.565 38.487 -0.101 0.000 0.976 184 N HN 0.873 nan 8.380 nan 0.000 0.444 185 D N -2.544 117.692 120.400 -0.275 0.000 2.516 185 D HA 0.170 4.810 4.640 -0.000 0.000 0.241 185 D C 1.056 176.936 176.300 -0.701 0.000 1.246 185 D CA 0.278 54.040 54.000 -0.396 0.000 0.808 185 D CB -0.155 40.496 40.800 -0.249 0.000 1.147 185 D HN 0.059 nan 8.370 nan 0.000 0.527 186 G N -0.040 108.463 108.800 -0.494 0.000 2.184 186 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 186 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 186 G C -0.048 174.798 174.900 -0.091 0.000 0.975 186 G CA 0.230 45.183 45.100 -0.245 0.000 0.642 186 G HN 0.389 nan 8.290 nan 0.000 0.536 187 F N 0.335 120.280 119.950 -0.009 0.000 2.385 187 F HA 0.618 5.145 4.527 -0.000 0.000 0.336 187 F C 1.156 177.009 175.800 0.088 0.000 1.100 187 F CA -1.183 56.839 58.000 0.037 0.000 1.116 187 F CB 0.987 39.972 39.000 -0.025 0.000 1.166 187 F HN -0.118 nan 8.300 nan 0.000 0.511 188 L N 3.598 125.015 121.223 0.324 0.000 2.349 188 L HA 0.466 4.806 4.340 -0.000 0.000 0.275 188 L C -0.650 176.237 176.870 0.027 0.000 1.115 188 L CA -0.706 54.250 54.840 0.193 0.000 0.820 188 L CB 1.139 43.214 42.059 0.027 0.000 1.135 188 L HN 0.319 nan 8.230 nan 0.000 0.445 189 V N 1.571 121.509 119.914 0.041 0.000 2.483 189 V HA 0.174 4.294 4.120 -0.000 0.000 0.297 189 V C -0.363 175.745 176.094 0.023 0.000 1.027 189 V CA -0.843 61.452 62.300 -0.009 0.000 0.855 189 V CB 1.777 33.618 31.823 0.031 0.000 0.995 189 V HN 0.622 nan 8.190 nan 0.000 0.424 190 D N 3.720 124.088 120.400 -0.054 0.000 2.417 190 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 190 D C 0.954 177.346 176.300 0.154 0.000 1.166 190 D CA 0.207 54.281 54.000 0.122 0.000 0.881 190 D CB 1.382 42.220 40.800 0.064 0.000 1.164 190 D HN 0.446 nan 8.370 nan 0.000 0.467 191 Q N 2.686 122.619 119.800 0.222 0.000 2.451 191 Q HA 0.142 4.482 4.340 -0.000 0.000 0.206 191 Q C 1.415 177.475 176.000 0.100 0.000 0.947 191 Q CA 0.809 56.689 55.803 0.127 0.000 0.937 191 Q CB 0.624 29.432 28.738 0.116 0.000 1.025 191 Q HN 0.845 nan 8.270 nan 0.000 0.511 192 G N -0.143 108.740 108.800 0.138 0.000 2.195 192 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.224 192 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.224 192 G C 0.125 175.087 174.900 0.103 0.000 0.990 192 G CA 0.148 45.309 45.100 0.101 0.000 0.639 192 G HN 0.192 nan 8.290 nan 0.000 0.514 193 V N 2.271 122.258 119.914 0.122 0.000 2.385 193 V HA 0.773 4.893 4.120 -0.000 0.000 0.269 193 V C 0.399 176.565 176.094 0.121 0.000 1.043 193 V CA -0.015 62.363 62.300 0.129 0.000 0.906 193 V CB 1.509 33.432 31.823 0.168 0.000 0.995 193 V HN 0.395 nan 8.190 nan 0.000 0.467 194 M N 4.968 124.625 119.600 0.095 0.000 2.206 194 M HA 0.690 5.170 4.480 -0.000 0.000 0.272 194 M C -1.130 175.181 176.300 0.018 0.000 1.012 194 M CA -0.329 54.998 55.300 0.044 0.000 0.986 194 M CB 1.816 34.476 32.600 0.101 0.000 1.740 194 M HN 0.736 nan 8.290 nan 0.000 0.472 195 A N 2.975 125.796 122.820 0.001 0.000 2.371 195 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 195 A C 0.369 177.939 177.584 -0.025 0.000 1.068 195 A CA -0.282 51.750 52.037 -0.009 0.000 0.744 195 A CB 0.873 19.951 19.000 0.129 0.000 1.239 195 A HN 0.857 nan 8.150 nan 0.000 0.435 196 T N -1.940 112.464 114.554 -0.251 0.000 3.091 196 T HA 0.494 4.844 4.350 -0.000 0.000 0.277 196 T C 0.311 174.375 174.700 -1.060 0.000 0.996 196 T CA 0.517 62.440 62.100 -0.295 0.000 0.897 196 T CB -0.761 68.021 68.868 -0.143 0.000 1.109 196 T HN 1.866 nan 8.240 nan 0.000 0.534 197 S N -0.464 114.225 115.700 -1.685 0.000 2.627 197 S HA 0.553 5.023 4.470 -0.000 0.000 0.268 197 S C 0.185 173.988 174.600 -1.327 0.000 1.130 197 S CA -0.900 56.223 58.200 -1.795 0.000 0.819 197 S CB 1.881 64.636 63.200 -0.741 0.000 1.100 197 S HN 0.019 nan 8.310 nan 0.000 0.465 198 R N 0.873 120.999 120.500 -0.623 0.000 2.092 198 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 198 R C 1.603 177.838 176.300 -0.108 0.000 1.119 198 R CA 2.367 58.388 56.100 -0.132 0.000 0.970 198 R CB -0.954 29.389 30.300 0.072 0.000 0.864 198 R HN 0.791 nan 8.270 nan 0.000 0.440 199 E N -0.792 119.321 120.200 -0.145 0.000 2.051 199 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 199 E C 1.907 178.464 176.600 -0.072 0.000 0.991 199 E CA 2.123 58.476 56.400 -0.079 0.000 0.799 199 E CB -0.657 28.994 29.700 -0.083 0.000 0.748 199 E HN 0.586 nan 8.360 nan 0.000 0.449 200 T N -0.300 114.166 114.554 -0.147 0.000 2.881 200 T HA -0.121 4.229 4.350 -0.000 0.000 0.270 200 T C 1.864 176.544 174.700 -0.034 0.000 1.068 200 T CA 0.900 62.939 62.100 -0.102 0.000 1.131 200 T CB -0.317 68.461 68.868 -0.150 0.000 0.871 200 T HN 0.063 nan 8.240 nan 0.000 0.479 201 L N 1.105 122.305 121.223 -0.038 0.000 2.017 201 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 201 L C 2.646 179.648 176.870 0.221 0.000 1.073 201 L CA 1.848 56.762 54.840 0.124 0.000 0.745 201 L CB -0.686 41.486 42.059 0.187 0.000 0.894 201 L HN 0.056 nan 8.230 nan 0.000 0.432 202 E N -0.028 120.285 120.200 0.188 0.000 2.031 202 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 202 E C 2.296 178.993 176.600 0.161 0.000 0.994 202 E CA 1.904 58.441 56.400 0.228 0.000 0.800 202 E CB -0.362 29.432 29.700 0.158 0.000 0.752 202 E HN 0.594 nan 8.360 nan 0.000 0.447 203 I N 1.051 121.674 120.570 0.088 0.000 2.142 203 I HA -0.294 3.875 4.170 -0.000 0.000 0.240 203 I C 2.553 178.697 176.117 0.045 0.000 1.078 203 I CA 1.594 62.923 61.300 0.048 0.000 1.343 203 I CB -0.433 37.579 38.000 0.020 0.000 1.046 203 I HN 0.085 nan 8.210 nan 0.000 0.405 204 S N 0.113 115.851 115.700 0.063 0.000 2.402 204 S HA -0.252 4.218 4.470 -0.000 0.000 0.229 204 S C 2.121 176.760 174.600 0.066 0.000 1.021 204 S CA 0.830 59.065 58.200 0.058 0.000 0.974 204 S CB -0.848 62.393 63.200 0.068 0.000 0.800 204 S HN 0.536 nan 8.310 nan 0.000 0.484 205 Y N 3.046 123.335 120.300 -0.018 0.000 2.163 205 Y HA 0.017 4.567 4.550 -0.000 0.000 0.288 205 Y C 2.537 178.364 175.900 -0.121 0.000 1.136 205 Y CA 1.532 59.569 58.100 -0.104 0.000 1.147 205 Y CB -0.311 37.986 38.460 -0.271 0.000 0.987 205 Y HN 0.067 nan 8.280 nan 0.000 0.509 206 R N 0.658 121.037 120.500 -0.201 0.000 2.091 206 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 206 R C 1.750 177.927 176.300 -0.205 0.000 1.136 206 R CA 1.454 57.407 56.100 -0.245 0.000 0.959 206 R CB -1.234 29.028 30.300 -0.063 0.000 0.856 206 R HN 0.436 nan 8.270 nan 0.000 0.437 207 N N 0.818 119.447 118.700 -0.119 0.000 2.188 207 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 207 N C 1.625 177.074 175.510 -0.101 0.000 1.018 207 N CA 1.456 54.457 53.050 -0.082 0.000 0.858 207 N CB -0.300 38.165 38.487 -0.037 0.000 0.989 207 N HN 0.233 nan 8.380 nan 0.000 0.426 208 A N 1.242 123.983 122.820 -0.132 0.000 1.873 208 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 208 A C 2.041 179.524 177.584 -0.168 0.000 1.186 208 A CA 0.846 52.812 52.037 -0.119 0.000 0.616 208 A CB -0.430 18.519 19.000 -0.086 0.000 0.823 208 A HN 0.087 nan 8.150 nan 0.000 0.442 209 I N 0.296 120.692 120.570 -0.290 0.000 2.163 209 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 209 I C 2.944 178.976 176.117 -0.141 0.000 1.085 209 I CA 1.498 62.643 61.300 -0.258 0.000 1.347 209 I CB -1.720 36.068 38.000 -0.353 0.000 1.044 209 I HN 0.363 nan 8.210 nan 0.000 0.408 210 A N 0.647 123.389 122.820 -0.130 0.000 1.908 210 A HA -0.245 4.074 4.320 -0.000 0.000 0.218 210 A C 2.573 180.125 177.584 -0.053 0.000 1.181 210 A CA 1.825 53.820 52.037 -0.071 0.000 0.627 210 A CB -0.695 18.268 19.000 -0.063 0.000 0.818 210 A HN 0.342 nan 8.150 nan 0.000 0.445 211 R N -0.394 120.070 120.500 -0.060 0.000 2.080 211 R HA -0.097 4.243 4.340 -0.000 0.000 0.236 211 R C 2.028 178.303 176.300 -0.042 0.000 1.137 211 R CA 1.780 57.854 56.100 -0.043 0.000 0.943 211 R CB -0.472 29.805 30.300 -0.040 0.000 0.846 211 R HN 0.533 nan 8.270 nan 0.000 0.431 212 L N 0.302 121.491 121.223 -0.058 0.000 2.187 212 L HA -0.133 4.207 4.340 -0.000 0.000 0.213 212 L C 2.180 179.026 176.870 -0.040 0.000 1.100 212 L CA 0.996 55.801 54.840 -0.057 0.000 0.765 212 L CB -0.179 41.826 42.059 -0.090 0.000 0.904 212 L HN 0.193 nan 8.230 nan 0.000 0.437 213 S N -0.418 115.263 115.700 -0.030 0.000 2.522 213 S HA 0.127 4.597 4.470 -0.000 0.000 0.227 213 S C 0.923 175.523 174.600 0.002 0.000 0.986 213 S CA 0.319 58.519 58.200 -0.001 0.000 0.929 213 S CB -0.168 63.042 63.200 0.016 0.000 0.769 213 S HN 0.214 nan 8.310 nan 0.000 0.529 214 I N 2.827 123.392 120.570 -0.009 0.000 2.291 214 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 214 I C -0.615 175.496 176.117 -0.010 0.000 1.064 214 I CA -0.081 61.215 61.300 -0.007 0.000 1.269 214 I CB 0.481 38.475 38.000 -0.010 0.000 1.418 214 I HN -0.006 nan 8.210 nan 0.000 0.485 215 L N 6.019 127.237 121.223 -0.007 0.000 2.275 215 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 215 L C -0.252 176.613 176.870 -0.009 0.000 1.046 215 L CA -0.868 53.965 54.840 -0.010 0.000 0.805 215 L CB 0.856 42.908 42.059 -0.011 0.000 1.193 215 L HN 0.471 nan 8.230 nan 0.000 0.426 216 D N 2.703 123.097 120.400 -0.010 0.000 2.345 216 D HA 0.017 4.657 4.640 -0.000 0.000 0.247 216 D C 0.969 177.264 176.300 -0.008 0.000 1.108 216 D CA -0.311 53.684 54.000 -0.009 0.000 0.894 216 D CB 1.304 42.098 40.800 -0.009 0.000 1.203 216 D HN 0.435 nan 8.370 nan 0.000 0.430 217 E N 1.270 121.466 120.200 -0.006 0.000 2.396 217 E HA -0.205 4.145 4.350 -0.000 0.000 0.200 217 E C 1.637 178.234 176.600 -0.006 0.000 1.023 217 E CA 0.358 56.754 56.400 -0.006 0.000 0.857 217 E CB -0.093 29.605 29.700 -0.004 0.000 0.775 217 E HN 0.677 nan 8.360 nan 0.000 0.525 218 E N 1.480 121.676 120.200 -0.007 0.000 2.312 218 E HA -0.308 4.042 4.350 -0.000 0.000 0.209 218 E C 0.690 177.286 176.600 -0.007 0.000 1.047 218 E CA 1.025 57.421 56.400 -0.007 0.000 0.840 218 E CB -0.493 29.202 29.700 -0.008 0.000 0.738 218 E HN 0.231 nan 8.360 nan 0.000 0.478 219 N N 0.000 118.695 118.700 -0.008 0.000 1.763 219 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 219 N CA 0.000 53.045 53.050 -0.007 0.000 0.885 219 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 219 N HN 0.000 nan 8.380 nan 0.000 0.667