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 3e3i_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE EXXXXXXXLA DHQTPHYLWI ACSDSRVPAE DATA SEQUENCE KLTNLEPGEL FVHRNVANQV IHTDFNCLSV VQYAVDVLKI EHIIICGHTN DATA SEQUENCE CGGIHAAMAD KDLGLINNWL LHIRDIWFKH GHLLGKLSPE KRADMLTKIN DATA SEQUENCE VAEQVYNLGR TSIVKSAWER GQKLSLHGWV YDVNDGFLVD QGVMATSRET DATA SEQUENCE LEISYRNAIA RLSIL 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 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 D N 1.898 122.311 120.400 0.022 0.000 2.123 2 D HA -0.110 4.530 4.640 0.000 0.000 0.196 2 D C 1.277 177.595 176.300 0.030 0.000 0.992 2 D CA 1.669 55.683 54.000 0.024 0.000 0.833 2 D CB 0.208 41.017 40.800 0.016 0.000 0.954 2 D HN 0.501 nan 8.370 nan 0.000 0.455 3 K N 0.129 120.543 120.400 0.024 0.000 2.057 3 K HA -0.093 4.228 4.320 0.000 0.000 0.207 3 K C 2.069 178.688 176.600 0.031 0.000 1.049 3 K CA 0.616 56.914 56.287 0.019 0.000 0.931 3 K CB 0.016 32.520 32.500 0.007 0.000 0.714 3 K HN 0.184 nan 8.250 nan 0.000 0.440 4 I N 1.733 122.334 120.570 0.051 0.000 2.252 4 I HA -0.220 3.951 4.170 0.000 0.000 0.245 4 I C 2.067 178.286 176.117 0.169 0.000 1.102 4 I CA 1.314 62.669 61.300 0.091 0.000 1.385 4 I CB -0.748 37.322 38.000 0.116 0.000 1.064 4 I HN 0.175 nan 8.210 nan 0.000 0.414 5 K N 0.409 120.891 120.400 0.136 0.000 2.044 5 K HA -0.289 4.031 4.320 0.000 0.000 0.210 5 K C 2.104 178.786 176.600 0.136 0.000 1.049 5 K CA 1.832 58.201 56.287 0.136 0.000 0.927 5 K CB -0.257 32.283 32.500 0.066 0.000 0.713 5 K HN 0.167 nan 8.250 nan 0.000 0.443 6 Q N 1.412 121.263 119.800 0.085 0.000 2.124 6 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 6 Q C 1.870 177.909 176.000 0.065 0.000 0.977 6 Q CA 1.183 57.025 55.803 0.065 0.000 0.850 6 Q CB -0.227 28.532 28.738 0.036 0.000 0.901 6 Q HN 0.363 nan 8.270 nan 0.000 0.429 7 L N -0.895 120.353 121.223 0.042 0.000 2.017 7 L HA -0.124 4.216 4.340 0.000 0.000 0.208 7 L C 1.808 178.662 176.870 -0.026 0.000 1.073 7 L CA 1.213 56.034 54.840 -0.031 0.000 0.745 7 L CB -0.284 41.711 42.059 -0.106 0.000 0.894 7 L HN 0.240 nan 8.230 nan 0.000 0.432 8 F N 0.061 120.038 119.950 0.044 0.000 2.161 8 F HA -0.240 4.287 4.527 0.000 0.000 0.300 8 F C 2.549 178.414 175.800 0.108 0.000 1.089 8 F CA 1.429 59.472 58.000 0.073 0.000 1.282 8 F CB -0.791 38.238 39.000 0.049 0.000 1.010 8 F HN 0.177 nan 8.300 nan 0.000 0.485 9 A N -0.009 122.961 122.820 0.250 0.000 1.898 9 A HA -0.183 4.138 4.320 0.000 0.000 0.216 9 A C 2.129 179.830 177.584 0.195 0.000 1.181 9 A CA 1.775 53.924 52.037 0.188 0.000 0.620 9 A CB -0.753 18.314 19.000 0.110 0.000 0.819 9 A HN 0.333 nan 8.150 nan 0.000 0.442 10 N N 0.620 119.403 118.700 0.139 0.000 2.043 10 N HA -0.193 4.547 4.740 0.000 0.000 0.193 10 N C 1.728 177.347 175.510 0.181 0.000 1.037 10 N CA 1.536 54.658 53.050 0.119 0.000 0.851 10 N CB -0.737 37.774 38.487 0.041 0.000 1.027 10 N HN 0.716 nan 8.380 nan 0.000 0.422 11 N N -0.129 118.673 118.700 0.170 0.000 2.043 11 N HA -0.221 4.519 4.740 0.000 0.000 0.193 11 N C 1.851 177.566 175.510 0.341 0.000 1.037 11 N CA 1.047 54.243 53.050 0.242 0.000 0.851 11 N CB -0.299 38.269 38.487 0.136 0.000 1.027 11 N HN 0.275 nan 8.380 nan 0.000 0.422 12 Y N 1.441 121.862 120.300 0.201 0.000 2.128 12 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 12 Y C 3.078 179.046 175.900 0.112 0.000 1.154 12 Y CA 2.143 60.334 58.100 0.151 0.000 1.149 12 Y CB -0.658 37.882 38.460 0.134 0.000 0.976 12 Y HN 0.086 nan 8.280 nan 0.000 0.505 13 S N -0.644 115.245 115.700 0.316 0.000 2.382 13 S HA -0.265 4.205 4.470 0.000 0.000 0.228 13 S C 1.777 176.452 174.600 0.125 0.000 1.027 13 S CA 1.610 59.933 58.200 0.204 0.000 0.991 13 S CB -0.796 62.520 63.200 0.194 0.000 0.823 13 S HN 0.729 nan 8.310 nan 0.000 0.469 14 W N 1.842 123.142 121.300 -0.001 0.000 2.407 14 W HA 0.189 4.849 4.660 0.000 0.000 0.305 14 W C 2.332 178.813 176.519 -0.063 0.000 1.196 14 W CA 1.204 58.533 57.345 -0.028 0.000 1.311 14 W CB -0.848 28.598 29.460 -0.023 0.000 1.135 14 W HN 0.279 nan 8.180 nan 0.000 0.514 15 A N 0.120 122.721 122.820 -0.365 0.000 1.930 15 A HA -0.212 4.108 4.320 0.000 0.000 0.217 15 A C 1.908 179.163 177.584 -0.548 0.000 1.175 15 A CA 1.978 53.587 52.037 -0.713 0.000 0.627 15 A CB -0.924 17.882 19.000 -0.323 0.000 0.815 15 A HN 0.477 nan 8.150 nan 0.000 0.443 16 Q N -0.018 119.512 119.800 -0.450 0.000 2.083 16 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 16 Q C 2.181 178.025 176.000 -0.259 0.000 0.969 16 Q CA 1.887 57.464 55.803 -0.377 0.000 0.838 16 Q CB -0.313 28.184 28.738 -0.402 0.000 0.900 16 Q HN 0.633 nan 8.270 nan 0.000 0.436 17 R N -0.864 119.501 120.500 -0.225 0.000 2.105 17 R HA -0.191 4.149 4.340 0.000 0.000 0.239 17 R C 1.918 178.079 176.300 -0.232 0.000 1.135 17 R CA 1.749 57.747 56.100 -0.171 0.000 0.967 17 R CB -0.183 30.054 30.300 -0.107 0.000 0.861 17 R HN 0.313 nan 8.270 nan 0.000 0.442 18 M N 0.966 120.327 119.600 -0.399 0.000 2.077 18 M HA -0.120 4.360 4.480 0.000 0.000 0.261 18 M C 2.166 178.306 176.300 -0.267 0.000 1.070 18 M CA 1.885 56.943 55.300 -0.403 0.000 1.125 18 M CB -0.287 31.891 32.600 -0.704 0.000 1.339 18 M HN 0.040 nan 8.290 nan 0.000 0.409 19 K N 0.199 120.435 120.400 -0.272 0.000 2.009 19 K HA -0.250 4.070 4.320 0.000 0.000 0.210 19 K C 1.721 178.243 176.600 -0.131 0.000 1.049 19 K CA 2.131 58.306 56.287 -0.186 0.000 0.929 19 K CB -0.399 31.990 32.500 -0.185 0.000 0.714 19 K HN 0.620 nan 8.250 nan 0.000 0.440 20 E N 0.144 120.270 120.200 -0.124 0.000 2.347 20 E HA -0.137 4.213 4.350 0.000 0.000 0.196 20 E C 0.695 177.253 176.600 -0.069 0.000 1.008 20 E CA 0.435 56.785 56.400 -0.083 0.000 0.852 20 E CB 0.037 29.696 29.700 -0.069 0.000 0.783 20 E HN 0.440 nan 8.360 nan 0.000 0.505 30 A N -0.044 122.846 122.820 0.115 0.000 2.019 30 A HA -0.136 4.184 4.320 0.000 0.000 0.219 30 A C 1.594 179.225 177.584 0.078 0.000 1.164 30 A CA 2.022 54.111 52.037 0.087 0.000 0.644 30 A CB -0.678 18.357 19.000 0.058 0.000 0.805 30 A HN 0.618 nan 8.150 nan 0.000 0.449 31 D N -0.591 119.863 120.400 0.089 0.000 2.224 31 D HA -0.044 4.596 4.640 0.000 0.000 0.205 31 D C 0.322 176.571 176.300 -0.085 0.000 0.965 31 D CA 0.781 54.780 54.000 -0.002 0.000 0.852 31 D CB -0.274 40.510 40.800 -0.027 0.000 0.947 31 D HN 0.592 nan 8.370 nan 0.000 0.494 32 H N 0.796 119.904 119.070 0.064 0.000 2.565 32 H HA 0.170 4.726 4.556 0.000 0.000 0.231 32 H C 0.766 176.136 175.328 0.069 0.000 1.692 32 H CA -0.108 55.991 56.048 0.086 0.000 1.269 32 H CB 0.853 30.677 29.762 0.104 0.000 1.615 32 H HN 0.046 nan 8.280 nan 0.000 0.554 33 Q N 0.938 120.799 119.800 0.101 0.000 2.172 33 Q HA -0.006 4.335 4.340 0.000 0.000 0.200 33 Q C 0.054 176.079 176.000 0.041 0.000 0.964 33 Q CA 0.950 56.794 55.803 0.068 0.000 0.855 33 Q CB 0.701 29.457 28.738 0.031 0.000 0.918 33 Q HN 0.291 nan 8.270 nan 0.000 0.444 34 T N 2.669 117.224 114.554 0.002 0.000 2.786 34 T HA 0.406 4.756 4.350 0.000 0.000 0.283 34 T C -2.660 171.931 174.700 -0.182 0.000 0.992 34 T CA -1.552 60.480 62.100 -0.113 0.000 0.954 34 T CB 1.717 70.467 68.868 -0.197 0.000 0.934 34 T HN 0.060 nan 8.240 nan 0.000 0.440 35 P HA 0.312 nan 4.420 nan 0.000 0.274 35 P C -0.341 176.805 177.300 -0.258 0.000 1.237 35 P CA -0.342 62.755 63.100 -0.004 0.000 0.793 35 P CB 1.015 32.819 31.700 0.174 0.000 0.977 36 H N -1.510 117.616 119.070 0.094 0.000 2.893 36 H HA 0.303 4.859 4.556 0.000 0.000 0.270 36 H C -0.573 174.609 175.328 -0.242 0.000 1.095 36 H CA 0.211 56.177 56.048 -0.137 0.000 1.186 36 H CB -0.062 29.537 29.762 -0.271 0.000 1.562 36 H HN 0.355 nan 8.280 nan 0.000 0.536 37 Y N 0.213 120.682 120.300 0.281 0.000 2.457 37 Y HA 0.300 4.850 4.550 0.000 0.000 0.343 37 Y C -0.997 175.089 175.900 0.311 0.000 0.994 37 Y CA -1.436 56.846 58.100 0.304 0.000 1.031 37 Y CB 1.809 40.462 38.460 0.322 0.000 1.246 37 Y HN -0.112 nan 8.280 nan 0.000 0.449 38 L N 4.211 125.698 121.223 0.441 0.000 2.276 38 L HA 0.389 4.729 4.340 0.000 0.000 0.286 38 L C -1.201 175.906 176.870 0.395 0.000 1.061 38 L CA -0.763 54.330 54.840 0.421 0.000 0.807 38 L CB 0.517 42.772 42.059 0.326 0.000 1.177 38 L HN 0.789 nan 8.230 nan 0.000 0.429 39 W N 8.527 129.927 121.300 0.167 0.000 2.296 39 W HA 0.437 5.097 4.660 0.000 0.000 0.316 39 W C -1.450 175.122 176.519 0.088 0.000 1.022 39 W CA -0.869 56.532 57.345 0.094 0.000 1.324 39 W CB 1.247 30.748 29.460 0.068 0.000 1.227 39 W HN 0.421 nan 8.180 nan 0.000 0.409 40 I N 6.571 127.100 120.570 -0.068 0.000 2.312 40 I HA 0.511 4.681 4.170 0.000 0.000 0.290 40 I C 0.324 176.352 176.117 -0.149 0.000 1.008 40 I CA -0.115 61.185 61.300 -0.000 0.000 1.226 40 I CB 0.761 38.785 38.000 0.040 0.000 1.371 40 I HN 0.410 nan 8.210 nan 0.000 0.468 41 A N 5.179 127.994 122.820 -0.008 0.000 2.533 41 A HA 0.607 4.927 4.320 0.000 0.000 0.293 41 A C -1.296 176.335 177.584 0.078 0.000 1.228 41 A CA -0.514 51.539 52.037 0.026 0.000 0.689 41 A CB 1.384 20.505 19.000 0.202 0.000 1.303 41 A HN 0.673 nan 8.150 nan 0.000 0.444 42 C N 0.022 119.401 119.300 0.131 0.000 2.401 42 C HA 0.544 5.005 4.460 0.000 0.000 0.365 42 C C 1.925 176.950 174.990 0.058 0.000 1.250 42 C CA 0.333 59.423 59.018 0.120 0.000 2.131 42 C CB 0.384 28.268 27.740 0.242 0.000 2.445 42 C HN 0.808 nan 8.230 nan 0.000 0.550 43 S N 2.674 118.384 115.700 0.017 0.000 2.440 43 S HA -0.148 4.322 4.470 0.000 0.000 0.238 43 S C 1.385 175.979 174.600 -0.011 0.000 1.010 43 S CA 1.573 59.759 58.200 -0.024 0.000 0.972 43 S CB -0.277 62.889 63.200 -0.056 0.000 0.774 43 S HN 0.841 nan 8.310 nan 0.000 0.501 44 D N 1.154 121.568 120.400 0.023 0.000 2.158 44 D HA -0.091 4.549 4.640 0.000 0.000 0.197 44 D C 1.028 177.279 176.300 -0.082 0.000 0.995 44 D CA 1.123 55.117 54.000 -0.011 0.000 0.846 44 D CB -0.462 40.363 40.800 0.042 0.000 0.941 44 D HN 0.359 nan 8.370 nan 0.000 0.456 45 S N 0.018 115.660 115.700 -0.096 0.000 3.447 45 S HA -0.245 4.226 4.470 0.000 0.000 0.371 45 S C 1.178 175.736 174.600 -0.070 0.000 0.951 45 S CA 0.148 58.314 58.200 -0.056 0.000 1.269 45 S CB -0.502 62.676 63.200 -0.038 0.000 0.919 45 S HN 0.169 nan 8.310 nan 0.000 0.516 46 R N 0.658 121.093 120.500 -0.108 0.000 2.056 46 R HA 0.096 4.437 4.340 0.000 0.000 0.227 46 R C 0.968 177.276 176.300 0.014 0.000 1.149 46 R CA 1.650 57.727 56.100 -0.039 0.000 0.937 46 R CB -0.752 29.523 30.300 -0.043 0.000 0.835 46 R HN 0.470 nan 8.270 nan 0.000 0.430 47 V N 4.311 124.266 119.914 0.069 0.000 2.350 47 V HA 0.228 4.349 4.120 0.000 0.000 0.276 47 V C -2.174 173.828 176.094 -0.153 0.000 1.028 47 V CA -1.988 60.248 62.300 -0.106 0.000 0.860 47 V CB 1.313 32.969 31.823 -0.278 0.000 0.990 47 V HN 0.115 nan 8.190 nan 0.000 0.453 48 P HA 0.096 nan 4.420 nan 0.000 0.267 48 P C 0.792 177.924 177.300 -0.280 0.000 1.200 48 P CA 0.084 63.078 63.100 -0.177 0.000 0.772 48 P CB 0.782 32.374 31.700 -0.180 0.000 0.855 49 A N 2.768 125.361 122.820 -0.380 0.000 1.948 49 A HA -0.249 4.071 4.320 0.000 0.000 0.220 49 A C 1.824 179.025 177.584 -0.638 0.000 1.177 49 A CA 1.866 53.435 52.037 -0.781 0.000 0.636 49 A CB -1.082 17.096 19.000 -1.370 0.000 0.815 49 A HN 0.572 nan 8.150 nan 0.000 0.449 50 E N -0.465 119.474 120.200 -0.435 0.000 2.150 50 E HA -0.119 4.231 4.350 0.000 0.000 0.193 50 E C 1.981 178.417 176.600 -0.273 0.000 0.985 50 E CA 1.442 57.648 56.400 -0.324 0.000 0.814 50 E CB -0.141 29.415 29.700 -0.240 0.000 0.752 50 E HN 0.703 nan 8.360 nan 0.000 0.466 51 K N 0.390 120.632 120.400 -0.263 0.000 2.062 51 K HA -0.030 4.290 4.320 0.000 0.000 0.205 51 K C 1.823 178.270 176.600 -0.254 0.000 1.051 51 K CA 0.729 56.879 56.287 -0.229 0.000 0.941 51 K CB -0.026 32.349 32.500 -0.209 0.000 0.719 51 K HN 0.056 nan 8.250 nan 0.000 0.440 52 L N 0.274 121.311 121.223 -0.310 0.000 2.093 52 L HA -0.147 4.193 4.340 0.000 0.000 0.208 52 L C 2.413 179.140 176.870 -0.237 0.000 1.085 52 L CA 1.807 56.469 54.840 -0.296 0.000 0.755 52 L CB -0.520 41.359 42.059 -0.300 0.000 0.904 52 L HN 0.442 nan 8.230 nan 0.000 0.435 53 T N -5.430 108.955 114.554 -0.280 0.000 3.015 53 T HA -0.005 4.345 4.350 0.000 0.000 0.250 53 T C 1.036 175.620 174.700 -0.193 0.000 1.057 53 T CA 0.234 62.193 62.100 -0.235 0.000 1.066 53 T CB -0.306 68.359 68.868 -0.338 0.000 0.959 53 T HN 0.404 nan 8.240 nan 0.000 0.488 54 N N 0.714 119.296 118.700 -0.196 0.000 2.721 54 N HA -0.137 4.603 4.740 0.000 0.000 0.249 54 N C -0.683 174.751 175.510 -0.128 0.000 1.072 54 N CA -0.215 52.746 53.050 -0.149 0.000 0.710 54 N CB -1.222 37.194 38.487 -0.119 0.000 0.993 54 N HN 0.532 nan 8.380 nan 0.000 0.547 55 L N 0.747 121.878 121.223 -0.154 0.000 2.468 55 L HA 0.226 4.566 4.340 0.000 0.000 0.254 55 L C 0.865 177.669 176.870 -0.111 0.000 1.171 55 L CA -0.448 54.324 54.840 -0.112 0.000 0.809 55 L CB 0.439 42.422 42.059 -0.125 0.000 1.155 55 L HN 0.193 nan 8.230 nan 0.000 0.473 56 E N 1.288 121.422 120.200 -0.111 0.000 2.415 56 E HA 0.081 4.431 4.350 0.000 0.000 0.262 56 E C -2.281 174.158 176.600 -0.268 0.000 1.038 56 E CA -1.130 55.128 56.400 -0.237 0.000 0.921 56 E CB -0.125 29.324 29.700 -0.417 0.000 0.950 56 E HN 0.253 nan 8.360 nan 0.000 0.438 57 P HA 0.029 nan 4.420 nan 0.000 0.265 57 P C 0.527 177.759 177.300 -0.113 0.000 1.193 57 P CA 0.937 63.953 63.100 -0.141 0.000 0.765 57 P CB 0.598 32.256 31.700 -0.070 0.000 0.823 58 G N 2.390 111.186 108.800 -0.006 0.000 2.176 58 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 58 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 58 G C 0.992 175.980 174.900 0.146 0.000 0.979 58 G CA -0.185 44.968 45.100 0.087 0.000 0.641 58 G HN 0.495 nan 8.290 nan 0.000 0.530 59 E N -0.373 119.905 120.200 0.130 0.000 2.371 59 E HA 0.175 4.525 4.350 0.000 0.000 0.194 59 E C 1.319 178.125 176.600 0.343 0.000 1.012 59 E CA 0.403 56.969 56.400 0.276 0.000 0.860 59 E CB 0.149 30.018 29.700 0.282 0.000 0.811 59 E HN 0.626 nan 8.360 nan 0.000 0.502 60 L N 0.842 122.198 121.223 0.221 0.000 2.295 60 L HA 0.311 4.651 4.340 0.000 0.000 0.285 60 L C -0.306 176.753 176.870 0.314 0.000 1.035 60 L CA -0.815 54.174 54.840 0.249 0.000 0.806 60 L CB 0.937 43.021 42.059 0.042 0.000 1.214 60 L HN -0.151 nan 8.230 nan 0.000 0.426 61 F N 3.604 123.671 119.950 0.195 0.000 2.415 61 F HA 0.548 5.075 4.527 0.000 0.000 0.348 61 F C -0.328 175.603 175.800 0.218 0.000 1.119 61 F CA -0.582 57.526 58.000 0.179 0.000 1.069 61 F CB 1.343 40.449 39.000 0.177 0.000 1.124 61 F HN -0.007 nan 8.300 nan 0.000 0.472 62 V N 5.744 125.565 119.914 -0.155 0.000 2.487 62 V HA 0.280 4.400 4.120 0.000 0.000 0.298 62 V C -1.117 174.946 176.094 -0.053 0.000 1.028 62 V CA -0.786 61.517 62.300 0.004 0.000 0.860 62 V CB 1.497 33.327 31.823 0.013 0.000 0.991 62 V HN 0.736 nan 8.190 nan 0.000 0.427 63 H N 4.733 123.795 119.070 -0.013 0.000 2.489 63 H HA 0.739 5.295 4.556 0.000 0.000 0.343 63 H C -0.499 174.856 175.328 0.046 0.000 1.086 63 H CA -0.605 55.433 56.048 -0.018 0.000 1.198 63 H CB 1.223 30.984 29.762 -0.002 0.000 1.490 63 H HN 0.598 nan 8.280 nan 0.000 0.504 64 R N 3.748 123.890 120.500 -0.596 0.000 2.575 64 R HA 0.332 4.672 4.340 0.000 0.000 0.293 64 R C -1.052 174.951 176.300 -0.496 0.000 0.983 64 R CA -1.028 54.846 56.100 -0.377 0.000 0.887 64 R CB 1.481 31.694 30.300 -0.145 0.000 1.184 64 R HN 0.893 nan 8.270 nan 0.000 0.445 65 N N -1.048 117.501 118.700 -0.252 0.000 2.774 65 N HA 0.247 4.987 4.740 0.000 0.000 0.264 65 N C -1.164 174.362 175.510 0.026 0.000 1.415 65 N CA -0.894 52.079 53.050 -0.129 0.000 0.815 65 N CB 0.988 39.514 38.487 0.066 0.000 1.514 65 N HN 0.103 nan 8.380 nan 0.000 0.523 66 V N 0.482 120.411 119.914 0.026 0.000 2.446 66 V HA 0.435 4.555 4.120 0.000 0.000 0.276 66 V C 1.027 177.315 176.094 0.322 0.000 1.030 66 V CA 0.619 62.998 62.300 0.130 0.000 1.033 66 V CB -0.572 31.271 31.823 0.032 0.000 0.993 66 V HN 1.200 nan 8.190 nan 0.000 0.477 67 A N 5.330 128.261 122.820 0.185 0.000 2.969 67 A HA -0.190 4.130 4.320 0.000 0.000 0.252 67 A C 0.896 178.547 177.584 0.110 0.000 1.377 67 A CA 0.642 52.751 52.037 0.120 0.000 0.859 67 A CB -2.195 16.865 19.000 0.099 0.000 1.077 67 A HN 2.011 nan 8.150 nan 0.000 0.671 68 N N -1.641 117.142 118.700 0.138 0.000 2.686 68 N HA -0.236 4.504 4.740 0.000 0.000 0.261 68 N C -0.278 175.281 175.510 0.083 0.000 1.001 68 N CA 1.570 54.681 53.050 0.102 0.000 0.764 68 N CB -1.464 37.051 38.487 0.046 0.000 0.898 68 N HN 0.918 nan 8.380 nan 0.000 0.544 69 Q N 0.011 119.894 119.800 0.139 0.000 2.230 69 Q HA 0.531 4.871 4.340 0.000 0.000 0.248 69 Q C -0.087 175.917 176.000 0.005 0.000 0.915 69 Q CA -0.767 55.039 55.803 0.005 0.000 0.900 69 Q CB 2.163 30.807 28.738 -0.157 0.000 1.229 69 Q HN 0.243 nan 8.270 nan 0.000 0.439 70 V N 4.115 123.969 119.914 -0.100 0.000 2.284 70 V HA 0.326 4.446 4.120 0.000 0.000 0.274 70 V C -0.123 175.805 176.094 -0.277 0.000 1.023 70 V CA -0.356 61.869 62.300 -0.125 0.000 0.808 70 V CB 0.452 32.220 31.823 -0.092 0.000 1.035 70 V HN 0.640 nan 8.190 nan 0.000 0.445 71 I N 3.935 124.298 120.570 -0.345 0.000 2.428 71 I HA 0.302 4.472 4.170 0.000 0.000 0.289 71 I C 1.621 177.530 176.117 -0.346 0.000 1.019 71 I CA -0.544 60.414 61.300 -0.570 0.000 1.351 71 I CB 1.206 38.762 38.000 -0.741 0.000 1.412 71 I HN 0.615 nan 8.210 nan 0.000 0.513 72 H N 3.187 122.105 119.070 -0.253 0.000 2.390 72 H HA -0.116 4.441 4.556 0.000 0.000 0.298 72 H C 1.496 176.742 175.328 -0.137 0.000 1.106 72 H CA 1.969 57.914 56.048 -0.172 0.000 1.297 72 H CB -0.326 29.355 29.762 -0.136 0.000 1.375 72 H HN 0.635 nan 8.280 nan 0.000 0.509 73 T N -1.403 113.153 114.554 0.005 0.000 3.215 73 T HA 0.074 4.424 4.350 0.000 0.000 0.271 73 T C 0.133 174.856 174.700 0.039 0.000 1.012 73 T CA -0.437 61.675 62.100 0.021 0.000 0.899 73 T CB 0.107 69.013 68.868 0.063 0.000 1.089 73 T HN -0.005 nan 8.240 nan 0.000 0.552 74 D N 0.808 121.210 120.400 0.004 0.000 2.393 74 D HA 0.246 4.886 4.640 0.000 0.000 0.232 74 D C 0.549 176.893 176.300 0.074 0.000 1.192 74 D CA -1.194 52.861 54.000 0.092 0.000 0.882 74 D CB -0.008 40.858 40.800 0.111 0.000 1.038 74 D HN 0.137 nan 8.370 nan 0.000 0.499 75 F N 3.482 123.457 119.950 0.040 0.000 2.161 75 F HA -0.220 4.307 4.527 0.001 0.000 0.300 75 F C 2.138 177.939 175.800 0.002 0.000 1.089 75 F CA 1.156 59.167 58.000 0.018 0.000 1.282 75 F CB 0.014 39.028 39.000 0.023 0.000 1.010 75 F HN 0.430 nan 8.300 nan 0.000 0.485 76 N N 0.062 118.897 118.700 0.225 0.000 2.028 76 N HA -0.246 4.495 4.740 0.000 0.000 0.194 76 N C 2.241 177.708 175.510 -0.071 0.000 1.050 76 N CA 1.880 55.003 53.050 0.121 0.000 0.848 76 N CB -1.103 37.474 38.487 0.149 0.000 1.038 76 N HN 0.419 nan 8.380 nan 0.000 0.423 77 C N 1.135 120.332 119.300 -0.172 0.000 2.429 77 C HA 0.054 4.514 4.460 0.000 0.000 0.277 77 C C 2.873 177.726 174.990 -0.229 0.000 1.262 77 C CA 0.302 59.064 59.018 -0.427 0.000 1.733 77 C CB -1.399 26.194 27.740 -0.244 0.000 2.010 77 C HN 0.491 nan 8.230 nan 0.000 0.483 78 L N 0.463 121.591 121.223 -0.160 0.000 2.131 78 L HA -0.097 4.243 4.340 0.000 0.000 0.210 78 L C 2.764 179.550 176.870 -0.140 0.000 1.092 78 L CA 1.717 56.454 54.840 -0.172 0.000 0.759 78 L CB -1.081 40.830 42.059 -0.246 0.000 0.903 78 L HN 0.395 nan 8.230 nan 0.000 0.435 79 S N -0.233 115.404 115.700 -0.104 0.000 2.356 79 S HA -0.136 4.335 4.470 0.000 0.000 0.223 79 S C 2.089 176.735 174.600 0.076 0.000 1.032 79 S CA 1.064 59.266 58.200 0.002 0.000 1.005 79 S CB -0.136 63.121 63.200 0.096 0.000 0.867 79 S HN 0.163 nan 8.310 nan 0.000 0.449 80 V N 1.444 121.384 119.914 0.042 0.000 2.287 80 V HA -0.158 3.962 4.120 0.000 0.000 0.248 80 V C 2.319 178.549 176.094 0.225 0.000 1.053 80 V CA 1.540 63.942 62.300 0.169 0.000 1.027 80 V CB -0.788 31.036 31.823 0.002 0.000 0.646 80 V HN 0.324 nan 8.190 nan 0.000 0.447 81 V N -0.222 119.730 119.914 0.063 0.000 2.255 81 V HA -0.308 3.812 4.120 0.000 0.000 0.247 81 V C 2.541 178.648 176.094 0.021 0.000 1.051 81 V CA 2.359 64.678 62.300 0.033 0.000 1.018 81 V CB -0.702 31.089 31.823 -0.054 0.000 0.641 81 V HN 0.571 nan 8.190 nan 0.000 0.445 82 Q N -0.813 118.990 119.800 0.004 0.000 2.084 82 Q HA -0.255 4.085 4.340 0.000 0.000 0.202 82 Q C 2.223 178.246 176.000 0.039 0.000 0.978 82 Q CA 2.249 58.044 55.803 -0.013 0.000 0.844 82 Q CB -0.389 28.330 28.738 -0.031 0.000 0.898 82 Q HN 0.754 nan 8.270 nan 0.000 0.426 83 Y N 0.623 120.914 120.300 -0.015 0.000 2.181 83 Y HA -0.196 4.355 4.550 0.000 0.000 0.288 83 Y C 2.180 178.013 175.900 -0.111 0.000 1.146 83 Y CA 1.982 60.065 58.100 -0.029 0.000 1.164 83 Y CB -0.490 37.999 38.460 0.049 0.000 0.982 83 Y HN 0.190 nan 8.280 nan 0.000 0.515 84 A N -0.769 122.048 122.820 -0.005 0.000 1.877 84 A HA -0.142 4.178 4.320 0.000 0.000 0.216 84 A C 2.311 179.773 177.584 -0.203 0.000 1.186 84 A CA 2.178 54.109 52.037 -0.177 0.000 0.620 84 A CB -1.265 17.796 19.000 0.102 0.000 0.822 84 A HN 0.328 nan 8.150 nan 0.000 0.443 85 V N 0.264 120.102 119.914 -0.127 0.000 2.302 85 V HA -0.154 3.967 4.120 0.000 0.000 0.243 85 V C 2.094 178.091 176.094 -0.162 0.000 1.036 85 V CA 2.190 64.406 62.300 -0.140 0.000 1.020 85 V CB -0.759 30.982 31.823 -0.136 0.000 0.657 85 V HN 0.466 nan 8.190 nan 0.000 0.453 86 D N -0.329 119.979 120.400 -0.153 0.000 2.194 86 D HA -0.054 4.586 4.640 0.000 0.000 0.204 86 D C 1.953 178.142 176.300 -0.185 0.000 0.964 86 D CA 1.029 54.945 54.000 -0.140 0.000 0.846 86 D CB 0.100 40.842 40.800 -0.097 0.000 0.962 86 D HN 0.332 nan 8.370 nan 0.000 0.490 87 V N 0.237 119.974 119.914 -0.294 0.000 2.627 87 V HA 0.034 4.154 4.120 0.000 0.000 0.239 87 V C 2.268 178.098 176.094 -0.439 0.000 1.077 87 V CA 0.452 62.520 62.300 -0.387 0.000 1.103 87 V CB -0.189 31.290 31.823 -0.574 0.000 0.802 87 V HN 0.088 nan 8.190 nan 0.000 0.482 88 L N 0.139 121.012 121.223 -0.583 0.000 2.478 88 L HA 0.096 4.437 4.340 0.000 0.000 0.223 88 L C 0.820 177.500 176.870 -0.318 0.000 1.140 88 L CA 0.271 54.822 54.840 -0.482 0.000 0.842 88 L CB -0.362 41.330 42.059 -0.612 0.000 0.953 88 L HN 0.311 nan 8.230 nan 0.000 0.452 89 K N -0.003 120.240 120.400 -0.261 0.000 3.069 89 K HA -0.180 4.141 4.320 0.000 0.000 0.267 89 K C -0.062 176.436 176.600 -0.170 0.000 1.082 89 K CA 0.705 56.883 56.287 -0.182 0.000 0.782 89 K CB -2.566 29.846 32.500 -0.146 0.000 1.230 89 K HN 0.341 nan 8.250 nan 0.000 0.488 90 I N 1.257 121.718 120.570 -0.182 0.000 2.618 90 I HA -0.092 4.078 4.170 0.000 0.000 0.284 90 I C 1.669 177.711 176.117 -0.126 0.000 1.146 90 I CA 0.621 61.838 61.300 -0.138 0.000 1.425 90 I CB 0.371 38.324 38.000 -0.079 0.000 1.383 90 I HN 0.150 nan 8.210 nan 0.000 0.562 91 E N 4.453 124.532 120.200 -0.201 0.000 2.481 91 E HA 0.101 4.451 4.350 0.000 0.000 0.198 91 E C -0.665 175.690 176.600 -0.409 0.000 1.027 91 E CA 0.215 56.416 56.400 -0.331 0.000 0.900 91 E CB 0.363 29.782 29.700 -0.468 0.000 0.993 91 E HN 0.479 nan 8.360 nan 0.000 0.482 92 H N -0.015 119.118 119.070 0.106 0.000 2.934 92 H HA 0.365 4.921 4.556 0.000 0.000 0.340 92 H C -0.687 174.769 175.328 0.214 0.000 1.008 92 H CA -0.507 55.669 56.048 0.214 0.000 1.317 92 H CB 1.054 30.947 29.762 0.217 0.000 1.670 92 H HN -0.049 nan 8.280 nan 0.000 0.516 93 I N 4.675 125.434 120.570 0.315 0.000 2.378 93 I HA 0.334 4.504 4.170 0.000 0.000 0.291 93 I C -0.067 176.119 176.117 0.116 0.000 0.992 93 I CA -0.586 60.828 61.300 0.189 0.000 1.154 93 I CB 1.611 39.663 38.000 0.088 0.000 1.315 93 I HN 0.306 nan 8.210 nan 0.000 0.448 94 I N 6.952 127.505 120.570 -0.029 0.000 2.406 94 I HA 0.414 4.584 4.170 0.000 0.000 0.290 94 I C -0.314 175.528 176.117 -0.458 0.000 0.999 94 I CA -0.377 60.693 61.300 -0.384 0.000 1.124 94 I CB 1.826 39.432 38.000 -0.657 0.000 1.289 94 I HN 0.365 nan 8.210 nan 0.000 0.441 95 I N 5.625 125.929 120.570 -0.444 0.000 2.321 95 I HA 0.279 4.449 4.170 0.000 0.000 0.291 95 I C -0.506 175.344 176.117 -0.443 0.000 0.998 95 I CA -0.376 60.704 61.300 -0.367 0.000 1.227 95 I CB 1.399 39.291 38.000 -0.181 0.000 1.368 95 I HN 0.547 nan 8.210 nan 0.000 0.466 96 C N 6.223 125.231 119.300 -0.486 0.000 2.293 96 C HA 0.757 5.217 4.460 0.000 0.000 0.323 96 C C 0.761 175.733 174.990 -0.030 0.000 1.240 96 C CA -0.250 58.604 59.018 -0.275 0.000 1.497 96 C CB -0.311 27.137 27.740 -0.487 0.000 2.171 96 C HN 0.952 nan 8.230 nan 0.000 0.465 97 G N 3.342 112.155 108.800 0.021 0.000 2.535 97 G HA2 0.692 4.652 3.960 0.000 0.000 0.303 97 G HA3 0.692 4.652 3.960 0.000 0.000 0.303 97 G C -1.011 173.877 174.900 -0.019 0.000 1.237 97 G CA -0.241 44.864 45.100 0.009 0.000 0.986 97 G HN 1.062 nan 8.290 nan 0.000 0.494 98 H N -3.044 115.873 119.070 -0.254 0.000 3.046 98 H HA 0.632 5.188 4.556 0.000 0.000 0.361 98 H C -0.067 175.068 175.328 -0.321 0.000 1.235 98 H CA -0.477 55.262 56.048 -0.514 0.000 1.146 98 H CB 0.875 30.187 29.762 -0.751 0.000 1.859 98 H HN 0.683 nan 8.280 nan 0.000 0.548 99 T N -0.232 114.134 114.554 -0.314 0.000 2.828 99 T HA 0.166 4.516 4.350 0.000 0.000 0.290 99 T C 0.574 175.179 174.700 -0.159 0.000 1.019 99 T CA -0.089 61.874 62.100 -0.228 0.000 1.031 99 T CB 0.428 69.237 68.868 -0.099 0.000 1.001 99 T HN 1.008 nan 8.240 nan 0.000 0.531 100 N N -0.554 118.071 118.700 -0.126 0.000 2.725 100 N HA -0.183 4.557 4.740 0.000 0.000 0.251 100 N C -0.452 175.011 175.510 -0.078 0.000 1.031 100 N CA 0.488 53.555 53.050 0.028 0.000 0.720 100 N CB -1.762 36.809 38.487 0.141 0.000 0.930 100 N HN 0.922 nan 8.380 nan 0.000 0.543 101 C N 0.121 119.144 119.300 -0.463 0.000 2.464 101 C HA 0.664 5.124 4.460 0.000 0.000 0.370 101 C C 2.252 177.107 174.990 -0.226 0.000 1.267 101 C CA 0.029 58.773 59.018 -0.458 0.000 1.781 101 C CB -0.493 26.828 27.740 -0.700 0.000 2.431 101 C HN 0.608 nan 8.230 nan 0.000 0.556 102 G N 4.444 113.273 108.800 0.049 0.000 2.450 102 G HA2 -0.073 3.887 3.960 0.000 0.000 0.220 102 G HA3 -0.073 3.887 3.960 0.000 0.000 0.220 102 G C 1.549 176.486 174.900 0.062 0.000 1.130 102 G CA 1.073 46.243 45.100 0.117 0.000 0.760 102 G HN 1.018 nan 8.290 nan 0.000 0.557 103 G N 1.070 109.886 108.800 0.026 0.000 2.421 103 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 103 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 103 G C 1.650 176.542 174.900 -0.012 0.000 1.171 103 G CA 0.843 45.968 45.100 0.043 0.000 0.775 103 G HN 0.297 nan 8.290 nan 0.000 0.543 104 I N 0.970 121.460 120.570 -0.133 0.000 2.179 104 I HA -0.112 4.058 4.170 0.000 0.000 0.242 104 I C 2.492 178.508 176.117 -0.168 0.000 1.088 104 I CA 1.072 62.248 61.300 -0.206 0.000 1.357 104 I CB -1.331 36.459 38.000 -0.351 0.000 1.051 104 I HN 0.211 nan 8.210 nan 0.000 0.409 105 H N 0.866 119.888 119.070 -0.080 0.000 2.352 105 H HA -0.042 4.514 4.556 0.000 0.000 0.299 105 H C 2.262 177.574 175.328 -0.027 0.000 1.097 105 H CA 1.620 57.628 56.048 -0.066 0.000 1.311 105 H CB -0.311 29.425 29.762 -0.044 0.000 1.377 105 H HN 0.308 nan 8.280 nan 0.000 0.504 106 A N 1.101 123.992 122.820 0.119 0.000 1.930 106 A HA -0.037 4.284 4.320 0.000 0.000 0.217 106 A C 2.702 180.342 177.584 0.093 0.000 1.175 106 A CA 1.561 53.656 52.037 0.098 0.000 0.627 106 A CB -0.762 18.293 19.000 0.092 0.000 0.815 106 A HN 0.427 nan 8.150 nan 0.000 0.443 107 A N -0.575 122.286 122.820 0.070 0.000 1.978 107 A HA -0.128 4.192 4.320 0.000 0.000 0.220 107 A C 2.187 179.858 177.584 0.144 0.000 1.170 107 A CA 1.863 53.949 52.037 0.083 0.000 0.636 107 A CB -0.500 18.520 19.000 0.033 0.000 0.810 107 A HN 0.547 nan 8.150 nan 0.000 0.448 108 M N -0.547 119.090 119.600 0.063 0.000 2.447 108 M HA 0.152 4.632 4.480 0.000 0.000 0.264 108 M C 1.167 177.592 176.300 0.209 0.000 1.095 108 M CA 0.370 55.712 55.300 0.070 0.000 1.125 108 M CB -0.185 32.283 32.600 -0.220 0.000 1.389 108 M HN 0.374 nan 8.290 nan 0.000 0.459 109 A N 0.646 123.553 122.820 0.145 0.000 2.407 109 A HA -0.003 4.318 4.320 0.000 0.000 0.248 109 A C 0.675 178.348 177.584 0.148 0.000 1.082 109 A CA -0.159 51.955 52.037 0.128 0.000 0.785 109 A CB 0.172 19.226 19.000 0.089 0.000 1.020 109 A HN 0.228 nan 8.150 nan 0.000 0.489 110 D N 0.593 121.069 120.400 0.127 0.000 2.355 110 D HA -0.001 4.639 4.640 0.000 0.000 0.218 110 D C 0.116 176.465 176.300 0.082 0.000 1.004 110 D CA 0.587 54.654 54.000 0.111 0.000 0.880 110 D CB 0.013 40.870 40.800 0.095 0.000 0.911 110 D HN 0.567 nan 8.370 nan 0.000 0.528 111 K N 1.300 121.744 120.400 0.073 0.000 2.448 111 K HA -0.015 4.305 4.320 0.000 0.000 0.278 111 K C 0.213 176.848 176.600 0.059 0.000 1.009 111 K CA 0.082 56.404 56.287 0.057 0.000 0.995 111 K CB 0.773 33.304 32.500 0.051 0.000 0.917 111 K HN 0.025 nan 8.250 nan 0.000 0.481 112 D N 4.040 124.470 120.400 0.049 0.000 2.339 112 D HA 0.057 4.697 4.640 0.000 0.000 0.241 112 D C 0.313 176.639 176.300 0.044 0.000 1.183 112 D CA -0.148 53.880 54.000 0.048 0.000 0.859 112 D CB 0.708 41.533 40.800 0.041 0.000 1.067 112 D HN 0.415 nan 8.370 nan 0.000 0.484 113 L N 3.389 124.642 121.223 0.049 0.000 2.592 113 L HA 0.261 4.601 4.340 0.000 0.000 0.227 113 L C 1.483 178.377 176.870 0.040 0.000 1.127 113 L CA 0.058 54.924 54.840 0.044 0.000 0.884 113 L CB -0.204 41.886 42.059 0.051 0.000 1.065 113 L HN 0.672 nan 8.230 nan 0.000 0.457 114 G N 0.219 109.044 108.800 0.042 0.000 2.445 114 G HA2 -0.299 3.661 3.960 0.000 0.000 0.212 114 G HA3 -0.299 3.661 3.960 0.000 0.000 0.212 114 G C 0.159 175.089 174.900 0.050 0.000 1.217 114 G CA -0.106 45.017 45.100 0.039 0.000 1.002 114 G HN -0.063 nan 8.290 nan 0.000 0.574 115 L N 0.250 121.500 121.223 0.045 0.000 2.051 115 L HA -0.015 4.325 4.340 0.000 0.000 0.214 115 L C 2.740 179.666 176.870 0.093 0.000 1.076 115 L CA 3.171 58.047 54.840 0.059 0.000 0.758 115 L CB -0.650 41.433 42.059 0.039 0.000 0.890 115 L HN 0.821 nan 8.230 nan 0.000 0.433 116 I N -0.251 120.368 120.570 0.082 0.000 2.423 116 I HA -0.290 3.880 4.170 0.000 0.000 0.254 116 I C 1.997 178.219 176.117 0.175 0.000 1.151 116 I CA 1.289 62.664 61.300 0.126 0.000 1.421 116 I CB -0.605 37.440 38.000 0.075 0.000 1.079 116 I HN 0.373 nan 8.210 nan 0.000 0.431 117 N N 1.064 119.835 118.700 0.119 0.000 2.149 117 N HA -0.194 4.546 4.740 0.000 0.000 0.188 117 N C 1.551 177.121 175.510 0.101 0.000 1.019 117 N CA 1.552 54.664 53.050 0.103 0.000 0.857 117 N CB -0.383 38.148 38.487 0.074 0.000 0.997 117 N HN 0.468 nan 8.380 nan 0.000 0.426 118 N N -0.431 118.339 118.700 0.116 0.000 2.188 118 N HA -0.172 4.568 4.740 0.000 0.000 0.184 118 N C 1.528 177.112 175.510 0.123 0.000 1.018 118 N CA 0.624 53.727 53.050 0.089 0.000 0.858 118 N CB -0.406 38.142 38.487 0.102 0.000 0.989 118 N HN 0.481 nan 8.380 nan 0.000 0.426 119 W N 2.097 123.422 121.300 0.042 0.000 2.363 119 W HA -0.042 4.618 4.660 0.000 0.000 0.296 119 W C 1.225 177.804 176.519 0.101 0.000 1.212 119 W CA 0.712 58.117 57.345 0.099 0.000 1.260 119 W CB -0.052 29.454 29.460 0.076 0.000 1.131 119 W HN 0.015 nan 8.180 nan 0.000 0.530 120 L N 0.538 121.859 121.223 0.164 0.000 2.591 120 L HA -0.085 4.255 4.340 0.000 0.000 0.228 120 L C 2.274 179.121 176.870 -0.040 0.000 1.133 120 L CA -0.120 54.757 54.840 0.062 0.000 0.880 120 L CB -0.580 41.559 42.059 0.133 0.000 1.033 120 L HN -0.079 nan 8.230 nan 0.000 0.450 121 L N -0.697 120.460 121.223 -0.109 0.000 2.191 121 L HA -0.222 4.118 4.340 0.000 0.000 0.212 121 L C 2.680 179.388 176.870 -0.271 0.000 1.103 121 L CA 0.867 55.591 54.840 -0.193 0.000 0.769 121 L CB -0.604 41.323 42.059 -0.219 0.000 0.908 121 L HN 0.416 nan 8.230 nan 0.000 0.438 122 H N -0.341 118.626 119.070 -0.171 0.000 2.353 122 H HA -0.130 4.427 4.556 0.000 0.000 0.300 122 H C 2.317 177.552 175.328 -0.156 0.000 1.090 122 H CA 1.345 57.274 56.048 -0.198 0.000 1.327 122 H CB 0.083 29.653 29.762 -0.320 0.000 1.383 122 H HN 0.234 nan 8.280 nan 0.000 0.508 123 I N 1.057 121.604 120.570 -0.038 0.000 2.226 123 I HA -0.212 3.958 4.170 0.000 0.000 0.245 123 I C 2.469 178.567 176.117 -0.031 0.000 1.100 123 I CA 0.976 62.259 61.300 -0.029 0.000 1.374 123 I CB -0.815 37.169 38.000 -0.027 0.000 1.057 123 I HN 0.171 nan 8.210 nan 0.000 0.413 124 R N 0.588 121.027 120.500 -0.100 0.000 2.096 124 R HA -0.171 4.169 4.340 0.000 0.000 0.235 124 R C 1.859 177.763 176.300 -0.661 0.000 1.127 124 R CA 1.379 57.292 56.100 -0.312 0.000 0.968 124 R CB -0.248 29.857 30.300 -0.325 0.000 0.861 124 R HN 0.388 nan 8.270 nan 0.000 0.440 125 D N 0.746 120.951 120.400 -0.325 0.000 2.117 125 D HA -0.140 4.500 4.640 0.000 0.000 0.197 125 D C 1.889 178.174 176.300 -0.026 0.000 0.987 125 D CA 1.117 55.022 54.000 -0.159 0.000 0.829 125 D CB -0.163 40.619 40.800 -0.029 0.000 0.961 125 D HN 0.212 nan 8.370 nan 0.000 0.460 126 I N 0.079 120.672 120.570 0.038 0.000 2.226 126 I HA -0.238 3.932 4.170 0.000 0.000 0.245 126 I C 2.333 178.631 176.117 0.302 0.000 1.100 126 I CA 0.623 62.033 61.300 0.183 0.000 1.374 126 I CB -0.126 37.964 38.000 0.150 0.000 1.057 126 I HN 0.138 nan 8.210 nan 0.000 0.413 127 W N 2.052 123.315 121.300 -0.061 0.000 2.335 127 W HA -0.263 4.397 4.660 0.000 0.000 0.311 127 W C 2.161 178.775 176.519 0.159 0.000 1.213 127 W CA 1.492 58.825 57.345 -0.020 0.000 1.274 127 W CB -0.904 28.443 29.460 -0.189 0.000 1.148 127 W HN 0.099 nan 8.180 nan 0.000 0.498 128 F N 1.084 121.104 119.950 0.116 0.000 2.186 128 F HA -0.067 4.460 4.527 0.000 0.000 0.299 128 F C 2.439 178.252 175.800 0.023 0.000 1.090 128 F CA 1.509 59.481 58.000 -0.047 0.000 1.307 128 F CB -1.682 37.245 39.000 -0.122 0.000 1.019 128 F HN -0.051 nan 8.300 nan 0.000 0.489 129 K N -0.279 120.240 120.400 0.197 0.000 2.103 129 K HA -0.177 4.144 4.320 0.000 0.000 0.207 129 K C 0.934 177.434 176.600 -0.167 0.000 1.048 129 K CA 1.565 57.845 56.287 -0.012 0.000 0.930 129 K CB -0.206 32.253 32.500 -0.067 0.000 0.716 129 K HN 0.311 nan 8.250 nan 0.000 0.444 130 H N -1.238 117.955 119.070 0.204 0.000 2.503 130 H HA 0.131 4.687 4.556 0.000 0.000 0.296 130 H C 1.212 176.687 175.328 0.245 0.000 1.097 130 H CA 0.286 56.447 56.048 0.189 0.000 1.055 130 H CB 0.854 30.703 29.762 0.146 0.000 1.580 130 H HN 0.392 nan 8.280 nan 0.000 0.546 131 G N -0.091 108.898 108.800 0.315 0.000 2.443 131 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 131 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 131 G C 1.461 176.506 174.900 0.241 0.000 1.131 131 G CA 0.263 45.547 45.100 0.307 0.000 0.775 131 G HN 0.475 nan 8.290 nan 0.000 0.547 132 H N 0.058 119.204 119.070 0.126 0.000 2.299 132 H HA 0.072 4.628 4.556 0.000 0.000 0.302 132 H C 2.350 177.740 175.328 0.102 0.000 1.078 132 H CA 1.099 57.200 56.048 0.089 0.000 1.323 132 H CB -0.089 29.708 29.762 0.058 0.000 1.381 132 H HN 0.239 nan 8.280 nan 0.000 0.498 133 L N 0.781 122.095 121.223 0.151 0.000 1.976 133 L HA -0.185 4.155 4.340 0.000 0.000 0.209 133 L C 2.603 179.509 176.870 0.060 0.000 1.071 133 L CA 1.294 56.184 54.840 0.083 0.000 0.746 133 L CB -0.522 41.625 42.059 0.147 0.000 0.890 133 L HN 0.313 nan 8.230 nan 0.000 0.432 134 L N -0.400 120.912 121.223 0.148 0.000 2.141 134 L HA -0.122 4.218 4.340 0.000 0.000 0.209 134 L C 2.504 179.466 176.870 0.154 0.000 1.094 134 L CA 1.045 55.975 54.840 0.149 0.000 0.763 134 L CB -0.903 41.307 42.059 0.252 0.000 0.908 134 L HN 0.380 nan 8.230 nan 0.000 0.437 135 G N -0.428 108.466 108.800 0.156 0.000 2.598 135 G HA2 -0.187 3.774 3.960 0.000 0.000 0.215 135 G HA3 -0.187 3.774 3.960 0.000 0.000 0.215 135 G C 1.555 176.471 174.900 0.028 0.000 1.131 135 G CA 0.157 45.328 45.100 0.117 0.000 0.785 135 G HN 0.290 nan 8.290 nan 0.000 0.539 136 K N -0.938 119.447 120.400 -0.025 0.000 2.487 136 K HA 0.207 4.527 4.320 0.000 0.000 0.192 136 K C -0.162 176.430 176.600 -0.014 0.000 1.027 136 K CA -0.182 56.076 56.287 -0.048 0.000 1.054 136 K CB 0.157 32.599 32.500 -0.097 0.000 0.824 136 K HN 0.121 nan 8.250 nan 0.000 0.510 137 L N -0.252 120.976 121.223 0.007 0.000 2.313 137 L HA 0.280 4.621 4.340 0.000 0.000 0.268 137 L C 0.422 177.301 176.870 0.015 0.000 1.010 137 L CA -0.769 54.072 54.840 0.003 0.000 0.814 137 L CB 1.461 43.515 42.059 -0.009 0.000 1.304 137 L HN -0.051 nan 8.230 nan 0.000 0.441 138 S N 0.423 116.126 115.700 0.005 0.000 2.603 138 S HA 0.343 4.813 4.470 0.000 0.000 0.268 138 S C -1.965 172.637 174.600 0.003 0.000 1.317 138 S CA -0.795 57.411 58.200 0.010 0.000 1.012 138 S CB 0.710 63.912 63.200 0.003 0.000 0.926 138 S HN 0.504 nan 8.310 nan 0.000 0.539 139 P HA -0.212 nan 4.420 nan 0.000 0.216 139 P C 1.775 179.061 177.300 -0.023 0.000 1.153 139 P CA 1.646 64.743 63.100 -0.006 0.000 0.858 139 P CB -0.083 31.626 31.700 0.015 0.000 0.789 140 E N 0.545 120.738 120.200 -0.011 0.000 2.017 140 E HA -0.217 4.133 4.350 0.000 0.000 0.193 140 E C 1.561 178.151 176.600 -0.016 0.000 0.997 140 E CA 1.504 57.901 56.400 -0.005 0.000 0.804 140 E CB -1.088 28.609 29.700 -0.005 0.000 0.757 140 E HN 0.130 nan 8.360 nan 0.000 0.448 141 K N 0.835 121.221 120.400 -0.024 0.000 2.211 141 K HA -0.058 4.262 4.320 0.000 0.000 0.203 141 K C 2.292 178.854 176.600 -0.062 0.000 1.050 141 K CA 0.922 57.188 56.287 -0.035 0.000 0.945 141 K CB -0.426 32.059 32.500 -0.025 0.000 0.732 141 K HN 0.226 nan 8.250 nan 0.000 0.451 142 R N 0.926 121.380 120.500 -0.076 0.000 2.105 142 R HA -0.121 4.219 4.340 0.000 0.000 0.239 142 R C 2.087 178.265 176.300 -0.202 0.000 1.135 142 R CA 1.448 57.467 56.100 -0.136 0.000 0.967 142 R CB -0.140 30.070 30.300 -0.151 0.000 0.861 142 R HN 0.148 nan 8.270 nan 0.000 0.442 143 A N 1.095 123.815 122.820 -0.167 0.000 1.902 143 A HA -0.172 4.148 4.320 0.000 0.000 0.217 143 A C 1.719 179.182 177.584 -0.202 0.000 1.181 143 A CA 1.753 53.672 52.037 -0.196 0.000 0.623 143 A CB -0.484 18.475 19.000 -0.068 0.000 0.818 143 A HN 0.395 nan 8.150 nan 0.000 0.443 144 D N -0.939 119.380 120.400 -0.135 0.000 2.117 144 D HA -0.155 4.486 4.640 0.000 0.000 0.197 144 D C 1.843 178.065 176.300 -0.130 0.000 0.987 144 D CA 1.806 55.731 54.000 -0.125 0.000 0.829 144 D CB -0.242 40.512 40.800 -0.076 0.000 0.961 144 D HN 0.414 nan 8.370 nan 0.000 0.460 145 M N 0.653 120.179 119.600 -0.124 0.000 2.156 145 M HA -0.066 4.414 4.480 0.000 0.000 0.264 145 M C 1.849 178.060 176.300 -0.148 0.000 1.067 145 M CA 0.898 56.128 55.300 -0.116 0.000 1.131 145 M CB -0.501 32.043 32.600 -0.093 0.000 1.368 145 M HN -0.024 nan 8.290 nan 0.000 0.416 146 L N -0.197 120.913 121.223 -0.189 0.000 2.131 146 L HA -0.135 4.205 4.340 0.000 0.000 0.210 146 L C 1.944 178.702 176.870 -0.187 0.000 1.092 146 L CA 2.107 56.822 54.840 -0.209 0.000 0.759 146 L CB -1.270 40.603 42.059 -0.310 0.000 0.903 146 L HN 0.400 nan 8.230 nan 0.000 0.435 147 T N -0.658 113.774 114.554 -0.203 0.000 2.788 147 T HA -0.194 4.156 4.350 0.000 0.000 0.268 147 T C 1.879 176.495 174.700 -0.140 0.000 1.044 147 T CA 1.781 63.761 62.100 -0.199 0.000 1.139 147 T CB -0.103 68.617 68.868 -0.246 0.000 0.867 147 T HN 0.375 nan 8.240 nan 0.000 0.454 148 K N 0.519 120.847 120.400 -0.121 0.000 2.044 148 K HA 0.160 4.480 4.320 0.000 0.000 0.204 148 K C 2.273 178.821 176.600 -0.087 0.000 1.049 148 K CA 0.886 57.124 56.287 -0.082 0.000 0.945 148 K CB -0.242 32.215 32.500 -0.073 0.000 0.724 148 K HN 0.258 nan 8.250 nan 0.000 0.440 149 I N 1.737 122.226 120.570 -0.136 0.000 2.208 149 I HA -0.322 3.848 4.170 0.000 0.000 0.245 149 I C 2.256 178.313 176.117 -0.101 0.000 1.097 149 I CA 1.124 62.309 61.300 -0.191 0.000 1.363 149 I CB -0.414 37.377 38.000 -0.347 0.000 1.051 149 I HN 0.233 nan 8.210 nan 0.000 0.413 150 N N 0.922 119.572 118.700 -0.084 0.000 2.036 150 N HA -0.187 4.553 4.740 0.000 0.000 0.195 150 N C 1.750 177.248 175.510 -0.020 0.000 1.037 150 N CA 1.718 54.741 53.050 -0.045 0.000 0.855 150 N CB -0.288 38.155 38.487 -0.073 0.000 1.033 150 N HN 0.093 nan 8.380 nan 0.000 0.423 151 V N 0.629 120.526 119.914 -0.029 0.000 2.343 151 V HA -0.223 3.898 4.120 0.000 0.000 0.247 151 V C 2.384 178.497 176.094 0.031 0.000 1.051 151 V CA 1.889 64.183 62.300 -0.010 0.000 1.036 151 V CB -1.220 30.599 31.823 -0.008 0.000 0.654 151 V HN 0.517 nan 8.190 nan 0.000 0.451 152 A N -0.469 122.381 122.820 0.049 0.000 1.892 152 A HA -0.247 4.073 4.320 0.000 0.000 0.218 152 A C 2.206 179.925 177.584 0.225 0.000 1.188 152 A CA 1.914 54.026 52.037 0.124 0.000 0.631 152 A CB -0.465 18.581 19.000 0.076 0.000 0.822 152 A HN 0.540 nan 8.150 nan 0.000 0.447 153 E N -0.356 119.962 120.200 0.197 0.000 2.106 153 E HA -0.161 4.189 4.350 0.000 0.000 0.192 153 E C 2.220 178.895 176.600 0.124 0.000 0.984 153 E CA 1.077 57.608 56.400 0.219 0.000 0.806 153 E CB -0.302 29.507 29.700 0.182 0.000 0.750 153 E HN 0.618 nan 8.360 nan 0.000 0.458 154 Q N 0.279 120.112 119.800 0.055 0.000 2.119 154 Q HA -0.049 4.292 4.340 0.000 0.000 0.201 154 Q C 2.463 178.473 176.000 0.017 0.000 0.972 154 Q CA 0.596 56.397 55.803 -0.003 0.000 0.847 154 Q CB -0.562 28.157 28.738 -0.031 0.000 0.903 154 Q HN 0.168 nan 8.270 nan 0.000 0.433 155 V N 0.479 120.427 119.914 0.057 0.000 2.407 155 V HA -0.250 3.870 4.120 0.000 0.000 0.248 155 V C 2.060 178.227 176.094 0.122 0.000 1.055 155 V CA 1.612 63.953 62.300 0.069 0.000 1.049 155 V CB -0.750 31.122 31.823 0.082 0.000 0.662 155 V HN 0.233 nan 8.190 nan 0.000 0.455 156 Y N 2.015 122.299 120.300 -0.026 0.000 2.145 156 Y HA -0.196 4.354 4.550 0.000 0.000 0.286 156 Y C 2.500 178.351 175.900 -0.081 0.000 1.145 156 Y CA 1.643 59.667 58.100 -0.126 0.000 1.148 156 Y CB -0.501 37.693 38.460 -0.443 0.000 0.981 156 Y HN 0.314 nan 8.280 nan 0.000 0.507 157 N N 0.301 118.976 118.700 -0.041 0.000 2.043 157 N HA -0.205 4.535 4.740 0.000 0.000 0.193 157 N C 1.918 177.378 175.510 -0.084 0.000 1.037 157 N CA 1.528 54.538 53.050 -0.066 0.000 0.851 157 N CB -1.046 37.384 38.487 -0.095 0.000 1.027 157 N HN 0.378 nan 8.380 nan 0.000 0.422 158 L N 0.969 122.151 121.223 -0.068 0.000 2.013 158 L HA -0.065 4.276 4.340 0.000 0.000 0.212 158 L C 2.001 178.796 176.870 -0.126 0.000 1.073 158 L CA 2.021 56.809 54.840 -0.087 0.000 0.753 158 L CB -1.209 40.814 42.059 -0.059 0.000 0.890 158 L HN 0.235 nan 8.230 nan 0.000 0.432 159 G N -1.485 107.277 108.800 -0.063 0.000 2.534 159 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 159 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 159 G C 1.607 176.470 174.900 -0.062 0.000 1.128 159 G CA 0.435 45.535 45.100 0.000 0.000 0.784 159 G HN 0.430 nan 8.290 nan 0.000 0.542 160 R N 0.492 120.886 120.500 -0.177 0.000 2.317 160 R HA 0.115 4.455 4.340 0.000 0.000 0.208 160 R C 1.042 177.233 176.300 -0.181 0.000 0.914 160 R CA 0.419 56.392 56.100 -0.212 0.000 1.060 160 R CB 0.008 30.092 30.300 -0.360 0.000 1.015 160 R HN 0.350 nan 8.270 nan 0.000 0.498 161 T N -1.136 113.312 114.554 -0.177 0.000 2.932 161 T HA -0.035 4.315 4.350 0.000 0.000 0.312 161 T C 1.556 176.150 174.700 -0.177 0.000 1.071 161 T CA 0.005 62.004 62.100 -0.168 0.000 1.128 161 T CB 1.561 70.327 68.868 -0.171 0.000 0.984 161 T HN 0.176 nan 8.240 nan 0.000 0.549 162 S N 2.677 118.286 115.700 -0.151 0.000 2.383 162 S HA -0.150 4.320 4.470 0.000 0.000 0.229 162 S C 1.888 176.396 174.600 -0.154 0.000 1.030 162 S CA 1.042 59.163 58.200 -0.132 0.000 1.002 162 S CB -0.923 62.211 63.200 -0.111 0.000 0.829 162 S HN 0.727 nan 8.310 nan 0.000 0.467 163 I N 1.341 121.806 120.570 -0.175 0.000 2.113 163 I HA -0.147 4.023 4.170 0.000 0.000 0.238 163 I C 2.569 178.526 176.117 -0.267 0.000 1.070 163 I CA 1.281 62.468 61.300 -0.188 0.000 1.332 163 I CB -0.583 37.311 38.000 -0.177 0.000 1.044 163 I HN 0.197 nan 8.210 nan 0.000 0.402 164 V N 0.838 120.534 119.914 -0.364 0.000 2.295 164 V HA -0.268 3.852 4.120 0.000 0.000 0.246 164 V C 2.422 178.064 176.094 -0.754 0.000 1.049 164 V CA 1.805 63.714 62.300 -0.652 0.000 1.024 164 V CB -0.734 30.627 31.823 -0.770 0.000 0.648 164 V HN 0.379 nan 8.190 nan 0.000 0.447 165 K N 0.032 120.181 120.400 -0.419 0.000 2.097 165 K HA -0.133 4.187 4.320 0.000 0.000 0.206 165 K C 2.405 178.980 176.600 -0.041 0.000 1.049 165 K CA 1.683 57.906 56.287 -0.106 0.000 0.933 165 K CB -0.332 32.167 32.500 -0.002 0.000 0.717 165 K HN 0.383 nan 8.250 nan 0.000 0.442 166 S N 1.056 116.693 115.700 -0.105 0.000 2.368 166 S HA -0.127 4.343 4.470 0.000 0.000 0.224 166 S C 2.160 176.723 174.600 -0.061 0.000 1.029 166 S CA 1.162 59.324 58.200 -0.064 0.000 0.988 166 S CB -0.197 62.957 63.200 -0.078 0.000 0.838 166 S HN 0.433 nan 8.310 nan 0.000 0.462 167 A N 1.472 124.205 122.820 -0.146 0.000 1.883 167 A HA -0.140 4.180 4.320 0.000 0.000 0.217 167 A C 1.886 179.472 177.584 0.003 0.000 1.186 167 A CA 1.420 53.381 52.037 -0.126 0.000 0.624 167 A CB -0.957 17.904 19.000 -0.233 0.000 0.822 167 A HN 0.623 nan 8.150 nan 0.000 0.444 168 W N -0.126 121.154 121.300 -0.033 0.000 2.335 168 W HA -0.128 4.533 4.660 0.001 0.000 0.311 168 W C 2.245 178.750 176.519 -0.024 0.000 1.213 168 W CA 1.464 58.793 57.345 -0.027 0.000 1.274 168 W CB -1.170 28.276 29.460 -0.025 0.000 1.148 168 W HN 0.586 nan 8.180 nan 0.000 0.498 169 E N 1.083 121.405 120.200 0.204 0.000 2.085 169 E HA -0.237 4.114 4.350 0.000 0.000 0.194 169 E C 2.110 178.750 176.600 0.067 0.000 0.994 169 E CA 2.136 58.602 56.400 0.109 0.000 0.801 169 E CB -0.339 29.401 29.700 0.067 0.000 0.743 169 E HN 0.347 nan 8.360 nan 0.000 0.453 170 R N -1.090 119.440 120.500 0.050 0.000 2.319 170 R HA 0.191 4.531 4.340 0.000 0.000 0.204 170 R C 1.023 177.344 176.300 0.035 0.000 0.954 170 R CA 0.746 56.863 56.100 0.028 0.000 1.066 170 R CB -0.081 30.223 30.300 0.006 0.000 0.991 170 R HN 0.189 nan 8.270 nan 0.000 0.486 171 G N 0.631 109.469 108.800 0.063 0.000 2.131 171 G HA2 -0.334 3.626 3.960 0.000 0.000 0.223 171 G HA3 -0.334 3.626 3.960 0.000 0.000 0.223 171 G C -0.274 174.662 174.900 0.060 0.000 0.990 171 G CA 0.164 45.299 45.100 0.059 0.000 0.671 171 G HN 0.528 nan 8.290 nan 0.000 0.521 172 Q N 0.295 120.135 119.800 0.067 0.000 2.314 172 Q HA 0.413 4.754 4.340 0.000 0.000 0.258 172 Q C 0.582 176.643 176.000 0.101 0.000 0.954 172 Q CA -0.323 55.508 55.803 0.048 0.000 0.890 172 Q CB 0.424 29.164 28.738 0.003 0.000 1.210 172 Q HN 0.339 nan 8.270 nan 0.000 0.410 173 K N 3.919 124.355 120.400 0.060 0.000 2.383 173 K HA 0.242 4.563 4.320 0.000 0.000 0.286 173 K C -1.478 175.165 176.600 0.072 0.000 1.051 173 K CA -0.222 56.110 56.287 0.075 0.000 0.974 173 K CB 0.262 32.776 32.500 0.023 0.000 0.968 173 K HN 0.429 nan 8.250 nan 0.000 0.475 174 L N 3.501 124.842 121.223 0.196 0.000 2.543 174 L HA 0.314 4.654 4.340 0.000 0.000 0.265 174 L C -1.410 175.679 176.870 0.366 0.000 0.945 174 L CA -0.048 54.906 54.840 0.191 0.000 0.869 174 L CB 1.959 44.064 42.059 0.077 0.000 1.294 174 L HN 0.670 nan 8.230 nan 0.000 0.405 175 S N 5.047 120.912 115.700 0.276 0.000 2.532 175 S HA 0.908 5.378 4.470 0.000 0.000 0.301 175 S C -0.850 173.844 174.600 0.156 0.000 1.083 175 S CA -0.808 57.547 58.200 0.258 0.000 1.025 175 S CB 1.541 64.950 63.200 0.348 0.000 1.056 175 S HN 0.627 nan 8.310 nan 0.000 0.494 176 L N 3.368 124.568 121.223 -0.039 0.000 2.346 176 L HA 0.643 4.983 4.340 0.000 0.000 0.274 176 L C -0.248 176.361 176.870 -0.435 0.000 1.007 176 L CA -0.815 53.973 54.840 -0.087 0.000 0.818 176 L CB 1.514 43.610 42.059 0.061 0.000 1.284 176 L HN 0.722 nan 8.230 nan 0.000 0.424 177 H N 1.200 120.212 119.070 -0.096 0.000 2.851 177 H HA 0.585 5.141 4.556 0.000 0.000 0.372 177 H C -0.611 174.457 175.328 -0.432 0.000 1.158 177 H CA -0.830 55.058 56.048 -0.268 0.000 1.159 177 H CB 2.716 32.146 29.762 -0.553 0.000 1.757 177 H HN 0.759 nan 8.280 nan 0.000 0.546 178 G N 1.861 110.525 108.800 -0.226 0.000 2.760 178 G HA2 0.385 4.345 3.960 0.000 0.000 0.285 178 G HA3 0.385 4.345 3.960 0.000 0.000 0.285 178 G C -1.626 173.331 174.900 0.096 0.000 1.496 178 G CA -0.450 44.561 45.100 -0.148 0.000 1.026 178 G HN 0.287 nan 8.290 nan 0.000 0.536 179 W N 1.536 122.835 121.300 -0.001 0.000 2.799 179 W HA 0.732 5.392 4.660 0.000 0.000 0.349 179 W C -0.654 175.877 176.519 0.021 0.000 1.100 179 W CA -1.324 56.036 57.345 0.025 0.000 1.174 179 W CB 2.033 31.518 29.460 0.042 0.000 1.427 179 W HN 0.313 nan 8.180 nan 0.000 0.547 180 V N 2.182 122.268 119.914 0.287 0.000 2.735 180 V HA 0.460 4.580 4.120 0.000 0.000 0.310 180 V C -1.012 175.225 176.094 0.238 0.000 1.061 180 V CA -1.100 61.300 62.300 0.167 0.000 0.913 180 V CB 1.752 33.601 31.823 0.042 0.000 1.005 180 V HN 0.381 nan 8.190 nan 0.000 0.428 181 Y N 0.230 120.634 120.300 0.173 0.000 2.509 181 Y HA 0.740 5.290 4.550 0.000 0.000 0.341 181 Y C -0.444 175.540 175.900 0.140 0.000 1.038 181 Y CA -1.356 56.838 58.100 0.156 0.000 1.089 181 Y CB 1.300 39.857 38.460 0.160 0.000 1.241 181 Y HN 0.591 nan 8.280 nan 0.000 0.468 182 D N 2.445 122.971 120.400 0.211 0.000 2.312 182 D HA 0.076 4.716 4.640 0.000 0.000 0.252 182 D C 1.219 177.667 176.300 0.247 0.000 1.150 182 D CA -0.074 54.003 54.000 0.129 0.000 0.870 182 D CB 2.073 42.955 40.800 0.137 0.000 1.153 182 D HN 0.720 nan 8.370 nan 0.000 0.457 183 V N 2.372 122.379 119.914 0.155 0.000 2.867 183 V HA -0.143 3.977 4.120 0.000 0.000 0.260 183 V C 1.391 177.592 176.094 0.177 0.000 1.099 183 V CA 1.036 63.481 62.300 0.242 0.000 1.122 183 V CB -0.481 31.446 31.823 0.174 0.000 0.708 183 V HN 0.424 nan 8.190 nan 0.000 0.490 184 N N 1.766 120.548 118.700 0.137 0.000 2.457 184 N HA -0.043 4.697 4.740 0.000 0.000 0.180 184 N C 1.111 176.685 175.510 0.106 0.000 1.050 184 N CA 1.612 54.724 53.050 0.103 0.000 0.906 184 N CB 0.129 38.667 38.487 0.085 0.000 0.968 184 N HN 0.973 nan 8.380 nan 0.000 0.445 185 D N -3.250 117.236 120.400 0.143 0.000 2.266 185 D HA 0.147 4.787 4.640 0.000 0.000 0.304 185 D C 1.124 177.418 176.300 -0.010 0.000 1.080 185 D CA 0.659 54.734 54.000 0.125 0.000 0.850 185 D CB -0.222 40.748 40.800 0.284 0.000 1.515 185 D HN 0.016 nan 8.370 nan 0.000 0.531 186 G N -0.112 108.739 108.800 0.084 0.000 2.179 186 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 186 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 186 G C -0.134 174.680 174.900 -0.142 0.000 0.977 186 G CA 0.076 45.131 45.100 -0.076 0.000 0.641 186 G HN 0.312 nan 8.290 nan 0.000 0.533 187 F N 0.938 120.927 119.950 0.065 0.000 2.504 187 F HA 0.488 5.015 4.527 0.000 0.000 0.369 187 F C 1.384 177.227 175.800 0.071 0.000 1.082 187 F CA -0.488 57.528 58.000 0.028 0.000 1.216 187 F CB 0.643 39.650 39.000 0.011 0.000 1.108 187 F HN -0.035 nan 8.300 nan 0.000 0.554 188 L N 4.636 125.960 121.223 0.167 0.000 2.410 188 L HA 0.304 4.645 4.340 0.000 0.000 0.273 188 L C -0.460 176.411 176.870 0.003 0.000 1.152 188 L CA -0.452 54.446 54.840 0.097 0.000 0.855 188 L CB 0.568 42.564 42.059 -0.105 0.000 1.129 188 L HN 0.292 nan 8.230 nan 0.000 0.463 189 V N 2.160 122.106 119.914 0.053 0.000 2.407 189 V HA 0.167 4.287 4.120 0.000 0.000 0.291 189 V C -0.216 175.907 176.094 0.048 0.000 1.018 189 V CA -0.819 61.490 62.300 0.016 0.000 0.842 189 V CB 1.716 33.573 31.823 0.057 0.000 0.996 189 V HN 0.609 nan 8.190 nan 0.000 0.426 190 D N 3.886 124.278 120.400 -0.013 0.000 2.401 190 D HA 0.075 4.715 4.640 0.000 0.000 0.254 190 D C 0.940 177.344 176.300 0.173 0.000 1.192 190 D CA 0.132 54.235 54.000 0.173 0.000 0.885 190 D CB 1.410 42.286 40.800 0.126 0.000 1.147 190 D HN 0.442 nan 8.370 nan 0.000 0.478 191 Q N 2.662 122.597 119.800 0.226 0.000 2.451 191 Q HA 0.142 4.483 4.340 0.000 0.000 0.206 191 Q C 1.428 177.485 176.000 0.095 0.000 0.947 191 Q CA 0.748 56.624 55.803 0.122 0.000 0.937 191 Q CB 0.701 29.498 28.738 0.098 0.000 1.025 191 Q HN 0.841 nan 8.270 nan 0.000 0.511 192 G N -0.315 108.565 108.800 0.133 0.000 2.259 192 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 192 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 192 G C 0.149 175.105 174.900 0.094 0.000 1.001 192 G CA 0.042 45.198 45.100 0.093 0.000 0.627 192 G HN 0.198 nan 8.290 nan 0.000 0.501 193 V N 2.886 122.864 119.914 0.108 0.000 2.405 193 V HA 0.697 4.817 4.120 0.000 0.000 0.264 193 V C 0.414 176.566 176.094 0.097 0.000 1.048 193 V CA 0.277 62.647 62.300 0.115 0.000 0.966 193 V CB 1.355 33.274 31.823 0.160 0.000 1.015 193 V HN 0.433 nan 8.190 nan 0.000 0.477 194 M N 5.185 124.826 119.600 0.069 0.000 2.213 194 M HA 0.717 5.197 4.480 0.000 0.000 0.286 194 M C -0.899 175.395 176.300 -0.009 0.000 1.008 194 M CA -0.402 54.896 55.300 -0.002 0.000 0.937 194 M CB 1.813 34.442 32.600 0.048 0.000 1.600 194 M HN 0.677 nan 8.290 nan 0.000 0.450 195 A N 3.028 125.834 122.820 -0.022 0.000 2.355 195 A HA 0.786 5.106 4.320 0.000 0.000 0.317 195 A C 0.344 177.921 177.584 -0.011 0.000 1.094 195 A CA -0.283 51.749 52.037 -0.008 0.000 0.764 195 A CB 0.883 19.962 19.000 0.132 0.000 1.230 195 A HN 0.870 nan 8.150 nan 0.000 0.448 196 T N -2.103 112.317 114.554 -0.223 0.000 3.111 196 T HA 0.503 4.853 4.350 0.000 0.000 0.284 196 T C 0.243 174.374 174.700 -0.949 0.000 0.983 196 T CA 0.538 62.486 62.100 -0.254 0.000 0.900 196 T CB -0.831 67.963 68.868 -0.123 0.000 1.132 196 T HN 1.927 nan 8.240 nan 0.000 0.531 197 S N -0.406 114.355 115.700 -1.565 0.000 2.645 197 S HA 0.548 5.018 4.470 0.000 0.000 0.268 197 S C 0.126 173.923 174.600 -1.338 0.000 1.110 197 S CA -0.886 56.277 58.200 -1.729 0.000 0.823 197 S CB 1.832 64.601 63.200 -0.719 0.000 1.091 197 S HN 0.046 nan 8.310 nan 0.000 0.466 198 R N 0.786 120.890 120.500 -0.659 0.000 2.090 198 R HA 0.185 4.525 4.340 0.000 0.000 0.228 198 R C 1.820 178.058 176.300 -0.103 0.000 1.110 198 R CA 2.113 58.124 56.100 -0.147 0.000 0.973 198 R CB -0.735 29.617 30.300 0.086 0.000 0.869 198 R HN 0.816 nan 8.270 nan 0.000 0.440 199 E N -0.921 119.197 120.200 -0.137 0.000 2.072 199 E HA -0.149 4.202 4.350 0.000 0.000 0.191 199 E C 1.653 178.214 176.600 -0.066 0.000 0.985 199 E CA 1.835 58.193 56.400 -0.071 0.000 0.801 199 E CB -0.029 29.628 29.700 -0.072 0.000 0.750 199 E HN 0.599 nan 8.360 nan 0.000 0.452 200 T N -0.157 114.313 114.554 -0.139 0.000 2.904 200 T HA -0.107 4.243 4.350 0.000 0.000 0.267 200 T C 1.947 176.630 174.700 -0.029 0.000 1.059 200 T CA 0.514 62.557 62.100 -0.095 0.000 1.137 200 T CB -0.245 68.540 68.868 -0.139 0.000 0.879 200 T HN 0.016 nan 8.240 nan 0.000 0.467 201 L N 1.395 122.597 121.223 -0.034 0.000 1.989 201 L HA -0.078 4.262 4.340 0.000 0.000 0.211 201 L C 2.691 179.693 176.870 0.221 0.000 1.071 201 L CA 1.973 56.891 54.840 0.130 0.000 0.749 201 L CB -0.787 41.391 42.059 0.198 0.000 0.890 201 L HN 0.086 nan 8.230 nan 0.000 0.431 202 E N -0.008 120.312 120.200 0.200 0.000 2.049 202 E HA -0.249 4.101 4.350 0.000 0.000 0.198 202 E C 2.290 178.984 176.600 0.157 0.000 1.007 202 E CA 2.187 58.724 56.400 0.229 0.000 0.809 202 E CB -0.432 29.359 29.700 0.152 0.000 0.749 202 E HN 0.620 nan 8.360 nan 0.000 0.450 203 I N 0.836 121.458 120.570 0.087 0.000 2.252 203 I HA -0.248 3.923 4.170 0.000 0.000 0.245 203 I C 2.453 178.593 176.117 0.040 0.000 1.102 203 I CA 1.372 62.700 61.300 0.047 0.000 1.385 203 I CB -0.363 37.649 38.000 0.020 0.000 1.064 203 I HN 0.080 nan 8.210 nan 0.000 0.414 204 S N 0.127 115.862 115.700 0.059 0.000 2.428 204 S HA -0.222 4.248 4.470 0.000 0.000 0.230 204 S C 2.079 176.712 174.600 0.054 0.000 1.014 204 S CA 0.533 58.762 58.200 0.050 0.000 0.957 204 S CB -0.803 62.432 63.200 0.058 0.000 0.784 204 S HN 0.513 nan 8.310 nan 0.000 0.499 205 Y N 3.286 123.567 120.300 -0.031 0.000 2.089 205 Y HA -0.079 4.471 4.550 0.000 0.000 0.282 205 Y C 2.536 178.362 175.900 -0.125 0.000 1.139 205 Y CA 1.758 59.787 58.100 -0.119 0.000 1.123 205 Y CB -0.440 37.824 38.460 -0.327 0.000 0.980 205 Y HN 0.114 nan 8.280 nan 0.000 0.493 206 R N 0.078 120.433 120.500 -0.242 0.000 2.083 206 R HA -0.192 4.148 4.340 0.000 0.000 0.237 206 R C 1.893 178.067 176.300 -0.209 0.000 1.137 206 R CA 1.534 57.474 56.100 -0.267 0.000 0.951 206 R CB -0.744 29.515 30.300 -0.069 0.000 0.851 206 R HN 0.407 nan 8.270 nan 0.000 0.434 207 N N 0.965 119.594 118.700 -0.118 0.000 2.069 207 N HA -0.164 4.576 4.740 0.000 0.000 0.191 207 N C 1.718 177.169 175.510 -0.099 0.000 1.031 207 N CA 1.773 54.775 53.050 -0.080 0.000 0.852 207 N CB -0.442 38.023 38.487 -0.036 0.000 1.018 207 N HN 0.266 nan 8.380 nan 0.000 0.423 208 A N 0.987 123.732 122.820 -0.125 0.000 1.898 208 A HA -0.042 4.278 4.320 0.000 0.000 0.216 208 A C 2.092 179.580 177.584 -0.159 0.000 1.181 208 A CA 0.783 52.753 52.037 -0.111 0.000 0.620 208 A CB -0.378 18.575 19.000 -0.077 0.000 0.819 208 A HN 0.097 nan 8.150 nan 0.000 0.442 209 I N 0.290 120.691 120.570 -0.282 0.000 2.163 209 I HA -0.257 3.914 4.170 0.000 0.000 0.243 209 I C 2.940 178.986 176.117 -0.119 0.000 1.085 209 I CA 1.426 62.583 61.300 -0.239 0.000 1.347 209 I CB -1.647 36.141 38.000 -0.353 0.000 1.044 209 I HN 0.362 nan 8.210 nan 0.000 0.408 210 A N 0.451 123.202 122.820 -0.114 0.000 1.908 210 A HA -0.220 4.100 4.320 0.000 0.000 0.218 210 A C 2.525 180.084 177.584 -0.041 0.000 1.181 210 A CA 1.402 53.404 52.037 -0.059 0.000 0.627 210 A CB -0.547 18.419 19.000 -0.056 0.000 0.818 210 A HN 0.243 nan 8.150 nan 0.000 0.445 211 R N -0.567 119.903 120.500 -0.049 0.000 2.073 211 R HA -0.056 4.284 4.340 0.000 0.000 0.234 211 R C 1.984 178.264 176.300 -0.032 0.000 1.134 211 R CA 1.215 57.295 56.100 -0.034 0.000 0.952 211 R CB -0.602 29.678 30.300 -0.032 0.000 0.850 211 R HN 0.467 nan 8.270 nan 0.000 0.433 212 L N 0.689 121.884 121.223 -0.047 0.000 2.265 212 L HA -0.093 4.247 4.340 0.000 0.000 0.215 212 L C 1.904 178.756 176.870 -0.030 0.000 1.117 212 L CA 1.400 56.211 54.840 -0.049 0.000 0.782 212 L CB -0.710 41.300 42.059 -0.082 0.000 0.914 212 L HN 0.132 nan 8.230 nan 0.000 0.441 213 S N -0.785 114.908 115.700 -0.013 0.000 2.528 213 S HA 0.173 4.643 4.470 0.000 0.000 0.219 213 S C 0.998 175.612 174.600 0.024 0.000 0.985 213 S CA -0.220 57.994 58.200 0.023 0.000 0.914 213 S CB 0.108 63.338 63.200 0.051 0.000 0.776 213 S HN 0.212 nan 8.310 nan 0.000 0.526 214 I N 2.887 123.461 120.570 0.007 0.000 2.505 214 I HA 0.073 4.243 4.170 0.000 0.000 0.287 214 I C 0.211 176.329 176.117 0.003 0.000 1.104 214 I CA 0.100 61.404 61.300 0.007 0.000 1.387 214 I CB 0.238 38.237 38.000 -0.001 0.000 1.404 214 I HN 0.107 nan 8.210 nan 0.000 0.528 215 L N 0.000 121.227 121.223 0.007 0.000 2.949 215 L HA 0.000 4.340 4.340 0.000 0.000 0.249 215 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 215 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502