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 3e28_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKIKQLFAN NYSWAQRMKE ENSTYXXXXX XHQTPHYLWI 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 RLSILDEENI L 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 D N 2.900 123.309 120.400 0.015 0.000 2.877 2 D HA -0.096 4.544 4.640 0.000 0.000 0.220 2 D C 0.362 176.674 176.300 0.020 0.000 1.089 2 D CA 1.082 55.093 54.000 0.019 0.000 0.811 2 D CB 1.101 41.916 40.800 0.026 0.000 1.162 2 D HN 0.767 nan 8.370 nan 0.000 0.513 3 K N 2.879 123.284 120.400 0.009 0.000 2.243 3 K HA 0.048 4.368 4.320 0.000 0.000 0.201 3 K C 1.691 178.283 176.600 -0.014 0.000 1.051 3 K CA 0.192 56.476 56.287 -0.005 0.000 0.970 3 K CB 0.135 32.625 32.500 -0.017 0.000 0.755 3 K HN 0.501 nan 8.250 nan 0.000 0.465 4 I N 1.619 122.191 120.570 0.004 0.000 2.252 4 I HA -0.224 3.946 4.170 0.000 0.000 0.245 4 I C 1.963 178.137 176.117 0.095 0.000 1.102 4 I CA 1.452 62.754 61.300 0.003 0.000 1.385 4 I CB -0.666 37.369 38.000 0.057 0.000 1.064 4 I HN 0.144 nan 8.210 nan 0.000 0.414 5 K N 0.328 120.809 120.400 0.135 0.000 2.063 5 K HA -0.253 4.067 4.320 0.000 0.000 0.208 5 K C 2.105 178.784 176.600 0.133 0.000 1.048 5 K CA 1.488 57.877 56.287 0.170 0.000 0.928 5 K CB -0.115 32.443 32.500 0.097 0.000 0.713 5 K HN 0.193 nan 8.250 nan 0.000 0.442 6 Q N 1.324 121.164 119.800 0.068 0.000 2.084 6 Q HA -0.115 4.226 4.340 0.000 0.000 0.202 6 Q C 1.973 177.995 176.000 0.037 0.000 0.978 6 Q CA 1.232 57.064 55.803 0.048 0.000 0.844 6 Q CB -0.245 28.506 28.738 0.021 0.000 0.898 6 Q HN 0.315 nan 8.270 nan 0.000 0.426 7 L N -0.857 120.354 121.223 -0.021 0.000 1.989 7 L HA -0.179 4.161 4.340 0.000 0.000 0.211 7 L C 1.834 178.661 176.870 -0.072 0.000 1.071 7 L CA 1.382 56.157 54.840 -0.108 0.000 0.749 7 L CB -0.315 41.601 42.059 -0.238 0.000 0.890 7 L HN 0.260 nan 8.230 nan 0.000 0.431 8 F N 0.213 120.178 119.950 0.025 0.000 2.126 8 F HA -0.257 4.270 4.527 0.000 0.000 0.299 8 F C 2.616 178.468 175.800 0.086 0.000 1.096 8 F CA 1.366 59.394 58.000 0.046 0.000 1.255 8 F CB -1.157 37.856 39.000 0.021 0.000 0.997 8 F HN 0.191 nan 8.300 nan 0.000 0.479 9 A N 0.154 123.127 122.820 0.254 0.000 1.877 9 A HA -0.223 4.097 4.320 0.000 0.000 0.216 9 A C 2.113 179.826 177.584 0.215 0.000 1.186 9 A CA 2.044 54.202 52.037 0.202 0.000 0.620 9 A CB -0.864 18.216 19.000 0.133 0.000 0.822 9 A HN 0.364 nan 8.150 nan 0.000 0.443 10 N N 0.313 119.105 118.700 0.152 0.000 2.166 10 N HA -0.158 4.582 4.740 0.000 0.000 0.186 10 N C 1.652 177.276 175.510 0.191 0.000 1.019 10 N CA 1.327 54.457 53.050 0.134 0.000 0.856 10 N CB -0.693 37.825 38.487 0.051 0.000 0.993 10 N HN 0.739 nan 8.380 nan 0.000 0.426 11 N N -0.378 118.435 118.700 0.189 0.000 2.120 11 N HA -0.212 4.529 4.740 0.000 0.000 0.188 11 N C 1.724 177.461 175.510 0.379 0.000 1.024 11 N CA 0.827 54.029 53.050 0.253 0.000 0.852 11 N CB -0.157 38.448 38.487 0.196 0.000 1.003 11 N HN 0.228 nan 8.380 nan 0.000 0.424 12 Y N 2.067 122.496 120.300 0.216 0.000 2.133 12 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 12 Y C 2.986 178.980 175.900 0.157 0.000 1.134 12 Y CA 2.301 60.505 58.100 0.173 0.000 1.133 12 Y CB -0.744 37.792 38.460 0.127 0.000 0.987 12 Y HN 0.207 nan 8.280 nan 0.000 0.502 13 S N -0.818 114.993 115.700 0.185 0.000 2.402 13 S HA -0.252 4.219 4.470 0.000 0.000 0.229 13 S C 1.896 176.533 174.600 0.061 0.000 1.021 13 S CA 0.957 59.193 58.200 0.060 0.000 0.974 13 S CB -1.441 61.840 63.200 0.135 0.000 0.800 13 S HN 0.712 nan 8.310 nan 0.000 0.484 14 W N 2.856 124.149 121.300 -0.010 0.000 2.332 14 W HA -0.096 4.564 4.660 -0.000 0.000 0.321 14 W C 2.576 179.089 176.519 -0.009 0.000 1.219 14 W CA 1.897 59.239 57.345 -0.004 0.000 1.277 14 W CB -0.894 28.576 29.460 0.016 0.000 1.161 14 W HN 0.345 nan 8.180 nan 0.000 0.476 15 A N -0.262 122.475 122.820 -0.139 0.000 1.902 15 A HA -0.249 4.071 4.320 0.000 0.000 0.217 15 A C 1.858 179.246 177.584 -0.326 0.000 1.181 15 A CA 2.021 53.833 52.037 -0.375 0.000 0.623 15 A CB -0.947 18.006 19.000 -0.079 0.000 0.818 15 A HN 0.418 nan 8.150 nan 0.000 0.443 16 Q N -0.718 118.880 119.800 -0.336 0.000 2.167 16 Q HA -0.080 4.261 4.340 0.000 0.000 0.202 16 Q C 2.142 178.004 176.000 -0.231 0.000 0.970 16 Q CA 1.695 57.312 55.803 -0.309 0.000 0.855 16 Q CB -0.319 28.168 28.738 -0.419 0.000 0.911 16 Q HN 0.720 nan 8.270 nan 0.000 0.438 17 R N -1.062 119.300 120.500 -0.229 0.000 2.115 17 R HA -0.041 4.299 4.340 0.000 0.000 0.226 17 R C 1.612 177.759 176.300 -0.255 0.000 1.100 17 R CA 0.937 56.926 56.100 -0.185 0.000 0.980 17 R CB 0.074 30.308 30.300 -0.111 0.000 0.875 17 R HN 0.188 nan 8.270 nan 0.000 0.445 18 M N 0.756 120.105 119.600 -0.418 0.000 2.099 18 M HA -0.099 4.381 4.480 0.000 0.000 0.262 18 M C 1.843 177.911 176.300 -0.387 0.000 1.067 18 M CA 1.697 56.715 55.300 -0.470 0.000 1.124 18 M CB -0.675 31.473 32.600 -0.754 0.000 1.353 18 M HN 0.054 nan 8.290 nan 0.000 0.410 19 K N -0.220 119.982 120.400 -0.329 0.000 2.211 19 K HA -0.115 4.205 4.320 0.000 0.000 0.203 19 K C 1.966 178.465 176.600 -0.169 0.000 1.050 19 K CA 0.676 56.823 56.287 -0.233 0.000 0.945 19 K CB -0.023 32.403 32.500 -0.123 0.000 0.732 19 K HN 0.319 nan 8.250 nan 0.000 0.451 20 E N 1.161 121.266 120.200 -0.157 0.000 2.072 20 E HA -0.180 4.171 4.350 0.000 0.000 0.191 20 E C 1.730 178.264 176.600 -0.110 0.000 0.985 20 E CA 1.240 57.572 56.400 -0.114 0.000 0.801 20 E CB 0.162 29.803 29.700 -0.098 0.000 0.750 20 E HN 0.400 nan 8.360 nan 0.000 0.452 21 E N 0.316 120.435 120.200 -0.136 0.000 2.158 21 E HA -0.091 4.259 4.350 0.000 0.000 0.191 21 E C 0.919 177.446 176.600 -0.121 0.000 0.982 21 E CA 0.776 57.105 56.400 -0.118 0.000 0.823 21 E CB 0.169 29.794 29.700 -0.124 0.000 0.766 21 E HN 0.240 nan 8.360 nan 0.000 0.468 22 N N -0.740 117.865 118.700 -0.159 0.000 3.634 22 N HA 0.004 4.744 4.740 0.000 0.000 0.303 22 N C -0.691 174.721 175.510 -0.164 0.000 1.336 22 N CA -0.262 52.702 53.050 -0.144 0.000 0.652 22 N CB 0.310 38.716 38.487 -0.136 0.000 3.532 22 N HN -0.049 nan 8.380 nan 0.000 0.466 23 S N -1.306 114.290 115.700 -0.173 0.000 2.128 23 S HA 0.327 4.798 4.470 0.000 0.000 0.157 23 S C -0.184 174.266 174.600 -0.249 0.000 1.650 23 S CA -0.569 57.528 58.200 -0.172 0.000 1.269 23 S CB -0.299 62.848 63.200 -0.087 0.000 1.227 23 S HN 0.438 nan 8.310 nan 0.000 0.405 24 T N 1.528 115.791 114.554 -0.485 0.000 3.025 24 T HA 0.046 4.396 4.350 0.000 0.000 0.270 24 T C -0.146 174.254 174.700 -0.502 0.000 1.126 24 T CA 1.391 63.142 62.100 -0.581 0.000 1.105 24 T CB -0.389 67.988 68.868 -0.817 0.000 0.884 24 T HN 0.679 nan 8.240 nan 0.000 0.522 33 Q N 2.718 122.736 119.800 0.364 0.000 2.274 33 Q HA 0.415 4.756 4.340 0.000 0.000 0.268 33 Q C -1.391 174.696 176.000 0.146 0.000 1.015 33 Q CA -0.274 55.628 55.803 0.166 0.000 0.775 33 Q CB 2.778 31.567 28.738 0.085 0.000 1.256 33 Q HN 0.341 nan 8.270 nan 0.000 0.442 34 T N 5.283 119.839 114.554 0.003 0.000 2.882 34 T HA 0.608 4.958 4.350 0.000 0.000 0.287 34 T C -2.433 172.090 174.700 -0.296 0.000 0.992 34 T CA -1.741 60.296 62.100 -0.106 0.000 1.076 34 T CB 0.712 69.500 68.868 -0.133 0.000 0.961 34 T HN 0.495 nan 8.240 nan 0.000 0.490 35 P HA 0.326 nan 4.420 nan 0.000 0.275 35 P C 0.005 177.151 177.300 -0.258 0.000 1.228 35 P CA -0.224 62.799 63.100 -0.129 0.000 0.786 35 P CB 0.534 32.253 31.700 0.031 0.000 0.927 36 H N 0.081 119.228 119.070 0.129 0.000 3.255 36 H HA 0.233 4.789 4.556 0.000 0.000 0.256 36 H C -0.233 175.004 175.328 -0.152 0.000 1.049 36 H CA 0.456 56.468 56.048 -0.059 0.000 1.202 36 H CB 0.301 29.955 29.762 -0.181 0.000 1.497 36 H HN 0.442 nan 8.280 nan 0.000 0.503 37 Y N 0.300 120.785 120.300 0.309 0.000 2.477 37 Y HA 0.341 4.891 4.550 0.001 0.000 0.347 37 Y C -0.511 175.570 175.900 0.302 0.000 0.981 37 Y CA -1.332 56.956 58.100 0.313 0.000 1.033 37 Y CB 2.206 40.861 38.460 0.324 0.000 1.245 37 Y HN -0.180 nan 8.280 nan 0.000 0.455 38 L N 3.966 125.444 121.223 0.424 0.000 2.276 38 L HA 0.348 4.688 4.340 0.000 0.000 0.286 38 L C -1.125 175.971 176.870 0.378 0.000 1.061 38 L CA -0.667 54.417 54.840 0.407 0.000 0.807 38 L CB 0.418 42.661 42.059 0.306 0.000 1.177 38 L HN 0.758 nan 8.230 nan 0.000 0.429 39 W N 8.307 129.706 121.300 0.166 0.000 2.417 39 W HA 0.455 5.115 4.660 0.001 0.000 0.315 39 W C -1.442 175.127 176.519 0.083 0.000 1.045 39 W CA -0.883 56.513 57.345 0.085 0.000 1.221 39 W CB 1.401 30.886 29.460 0.043 0.000 1.309 39 W HN 0.397 nan 8.180 nan 0.000 0.453 40 I N 6.969 127.461 120.570 -0.129 0.000 2.359 40 I HA 0.412 4.582 4.170 0.000 0.000 0.284 40 I C 0.627 176.689 176.117 -0.091 0.000 1.018 40 I CA -0.266 61.046 61.300 0.020 0.000 1.173 40 I CB 0.898 38.923 38.000 0.042 0.000 1.326 40 I HN 0.421 nan 8.210 nan 0.000 0.462 41 G N 4.277 113.148 108.800 0.118 0.000 3.015 41 G HA2 0.479 4.439 3.960 0.000 0.000 0.281 41 G HA3 0.479 4.439 3.960 0.000 0.000 0.281 41 G C -1.596 173.393 174.900 0.148 0.000 1.386 41 G CA -0.472 44.735 45.100 0.177 0.000 0.959 41 G HN 0.560 nan 8.290 nan 0.000 0.522 42 C N -0.151 119.248 119.300 0.166 0.000 2.341 42 C HA 0.609 5.070 4.460 0.000 0.000 0.338 42 C C 2.054 177.086 174.990 0.071 0.000 1.257 42 C CA -0.214 58.902 59.018 0.163 0.000 1.883 42 C CB 0.829 28.770 27.740 0.334 0.000 2.334 42 C HN 0.675 nan 8.230 nan 0.000 0.524 43 S N 2.217 117.946 115.700 0.049 0.000 2.442 43 S HA -0.143 4.327 4.470 0.000 0.000 0.236 43 S C 1.141 175.745 174.600 0.006 0.000 1.007 43 S CA 2.008 60.203 58.200 -0.008 0.000 0.965 43 S CB -0.232 62.944 63.200 -0.040 0.000 0.773 43 S HN 0.982 nan 8.310 nan 0.000 0.504 44 D N 0.614 121.057 120.400 0.072 0.000 2.398 44 D HA 0.091 4.731 4.640 0.000 0.000 0.210 44 D C 0.607 176.930 176.300 0.039 0.000 1.094 44 D CA -0.105 53.944 54.000 0.081 0.000 0.839 44 D CB -0.387 40.498 40.800 0.142 0.000 0.963 44 D HN 0.256 nan 8.370 nan 0.000 0.506 45 S N 0.286 115.871 115.700 -0.191 0.000 2.576 45 S HA 0.194 4.664 4.470 0.000 0.000 0.272 45 S C 1.158 175.644 174.600 -0.190 0.000 1.352 45 S CA -0.602 57.269 58.200 -0.548 0.000 1.021 45 S CB 1.539 64.280 63.200 -0.764 0.000 0.887 45 S HN 0.414 nan 8.310 nan 0.000 0.542 46 R N -0.147 120.282 120.500 -0.118 0.000 2.383 46 R HA 0.238 4.579 4.340 0.000 0.000 0.205 46 R C -0.378 175.876 176.300 -0.077 0.000 0.875 46 R CA -0.012 56.050 56.100 -0.063 0.000 1.039 46 R CB -0.580 29.715 30.300 -0.008 0.000 1.267 46 R HN 0.475 nan 8.270 nan 0.000 0.635 47 V N 5.131 125.002 119.914 -0.072 0.000 2.470 47 V HA 0.210 4.331 4.120 0.000 0.000 0.276 47 V C -2.037 173.899 176.094 -0.264 0.000 1.040 47 V CA -1.461 60.748 62.300 -0.152 0.000 1.008 47 V CB 0.805 32.525 31.823 -0.172 0.000 0.990 47 V HN 0.103 nan 8.190 nan 0.000 0.477 48 P HA 0.238 nan 4.420 nan 0.000 0.272 48 P C 0.630 177.675 177.300 -0.425 0.000 1.230 48 P CA -0.205 62.719 63.100 -0.294 0.000 0.788 48 P CB 0.814 32.368 31.700 -0.244 0.000 0.949 49 A N 1.494 123.973 122.820 -0.567 0.000 1.873 49 A HA -0.184 4.137 4.320 0.000 0.000 0.215 49 A C 1.925 179.093 177.584 -0.693 0.000 1.186 49 A CA 1.588 53.050 52.037 -0.957 0.000 0.616 49 A CB -1.195 16.756 19.000 -1.747 0.000 0.823 49 A HN 0.572 nan 8.150 nan 0.000 0.442 50 E N -0.264 119.650 120.200 -0.476 0.000 2.118 50 E HA -0.180 4.171 4.350 0.000 0.000 0.195 50 E C 2.020 178.479 176.600 -0.234 0.000 0.992 50 E CA 1.635 57.851 56.400 -0.307 0.000 0.804 50 E CB -0.094 29.484 29.700 -0.203 0.000 0.741 50 E HN 0.697 nan 8.360 nan 0.000 0.458 51 K N 0.444 120.705 120.400 -0.232 0.000 2.005 51 K HA -0.026 4.294 4.320 0.000 0.000 0.206 51 K C 2.182 178.678 176.600 -0.173 0.000 1.044 51 K CA 0.703 56.891 56.287 -0.166 0.000 0.942 51 K CB -0.234 32.177 32.500 -0.148 0.000 0.727 51 K HN 0.147 nan 8.250 nan 0.000 0.439 52 L N 1.365 122.431 121.223 -0.261 0.000 2.021 52 L HA -0.225 4.115 4.340 0.000 0.000 0.215 52 L C 2.091 178.867 176.870 -0.157 0.000 1.074 52 L CA 2.475 57.151 54.840 -0.272 0.000 0.760 52 L CB -0.589 41.138 42.059 -0.554 0.000 0.889 52 L HN 0.483 nan 8.230 nan 0.000 0.433 53 T N -4.138 110.285 114.554 -0.219 0.000 3.081 53 T HA -0.028 4.322 4.350 0.000 0.000 0.250 53 T C 0.994 175.629 174.700 -0.110 0.000 1.100 53 T CA 0.326 62.339 62.100 -0.146 0.000 1.038 53 T CB -0.769 67.959 68.868 -0.234 0.000 0.962 53 T HN 0.614 nan 8.240 nan 0.000 0.516 54 N N 0.863 119.498 118.700 -0.108 0.000 2.689 54 N HA -0.140 4.600 4.740 0.000 0.000 0.263 54 N C -0.731 174.751 175.510 -0.047 0.000 0.987 54 N CA -0.176 52.836 53.050 -0.064 0.000 0.782 54 N CB -1.012 37.458 38.487 -0.029 0.000 0.903 54 N HN 0.563 nan 8.380 nan 0.000 0.547 55 L N 0.341 121.524 121.223 -0.066 0.000 2.376 55 L HA 0.435 4.775 4.340 0.000 0.000 0.267 55 L C 0.699 177.572 176.870 0.005 0.000 1.035 55 L CA -0.960 53.868 54.840 -0.019 0.000 0.800 55 L CB 0.780 42.818 42.059 -0.036 0.000 1.290 55 L HN 0.132 nan 8.230 nan 0.000 0.462 56 E N 1.261 121.491 120.200 0.050 0.000 2.384 56 E HA 0.152 4.502 4.350 0.000 0.000 0.266 56 E C -2.304 174.324 176.600 0.046 0.000 1.012 56 E CA -1.211 55.221 56.400 0.054 0.000 0.901 56 E CB 0.442 30.191 29.700 0.081 0.000 0.967 56 E HN 0.137 nan 8.360 nan 0.000 0.435 57 P HA 0.128 nan 4.420 nan 0.000 0.269 57 P C 0.538 177.859 177.300 0.035 0.000 1.209 57 P CA 0.592 63.708 63.100 0.026 0.000 0.776 57 P CB 0.821 32.543 31.700 0.038 0.000 0.876 58 G N 1.896 110.715 108.800 0.031 0.000 2.241 58 G HA2 -0.282 3.679 3.960 0.000 0.000 0.244 58 G HA3 -0.282 3.679 3.960 0.000 0.000 0.244 58 G C 0.780 175.725 174.900 0.075 0.000 0.998 58 G CA 0.459 45.583 45.100 0.040 0.000 0.621 58 G HN 0.664 nan 8.290 nan 0.000 0.519 59 E N 0.350 120.612 120.200 0.103 0.000 2.479 59 E HA 0.401 4.751 4.350 0.000 0.000 0.193 59 E C 0.709 177.484 176.600 0.292 0.000 1.049 59 E CA -0.277 56.227 56.400 0.172 0.000 0.870 59 E CB 0.045 29.907 29.700 0.271 0.000 0.944 59 E HN 0.478 nan 8.360 nan 0.000 0.492 60 L N 1.828 123.170 121.223 0.199 0.000 2.313 60 L HA 0.408 4.748 4.340 0.000 0.000 0.283 60 L C -0.889 176.139 176.870 0.263 0.000 1.013 60 L CA -1.138 53.841 54.840 0.232 0.000 0.816 60 L CB 1.132 43.215 42.059 0.039 0.000 1.236 60 L HN 0.088 nan 8.230 nan 0.000 0.419 61 F N 4.363 124.419 119.950 0.176 0.000 2.391 61 F HA 0.471 4.998 4.527 0.001 0.000 0.359 61 F C -0.310 175.614 175.800 0.206 0.000 1.122 61 F CA -0.480 57.614 58.000 0.155 0.000 1.120 61 F CB 1.127 40.205 39.000 0.131 0.000 1.142 61 F HN 0.019 nan 8.300 nan 0.000 0.483 62 V N 6.220 126.011 119.914 -0.206 0.000 2.409 62 V HA 0.244 4.365 4.120 0.000 0.000 0.291 62 V C -0.960 175.094 176.094 -0.066 0.000 1.020 62 V CA -0.768 61.520 62.300 -0.021 0.000 0.848 62 V CB 1.329 33.129 31.823 -0.039 0.000 0.990 62 V HN 0.733 nan 8.190 nan 0.000 0.430 63 H N 5.040 124.106 119.070 -0.007 0.000 2.466 63 H HA 0.715 5.271 4.556 0.001 0.000 0.338 63 H C -0.390 174.978 175.328 0.066 0.000 1.091 63 H CA -0.585 55.461 56.048 -0.004 0.000 1.207 63 H CB 1.039 30.817 29.762 0.027 0.000 1.466 63 H HN 0.591 nan 8.280 nan 0.000 0.493 64 R N 3.986 124.219 120.500 -0.446 0.000 2.513 64 R HA 0.314 4.654 4.340 0.000 0.000 0.301 64 R C -0.931 175.103 176.300 -0.442 0.000 0.968 64 R CA -0.989 54.932 56.100 -0.298 0.000 0.872 64 R CB 1.221 31.450 30.300 -0.119 0.000 1.177 64 R HN 0.856 nan 8.270 nan 0.000 0.444 65 N N -0.719 117.841 118.700 -0.233 0.000 2.697 65 N HA 0.292 5.032 4.740 0.000 0.000 0.272 65 N C -1.071 174.480 175.510 0.068 0.000 1.381 65 N CA -0.915 52.073 53.050 -0.104 0.000 0.797 65 N CB 0.968 39.510 38.487 0.090 0.000 1.523 65 N HN 0.098 nan 8.380 nan 0.000 0.518 66 V N 0.397 120.361 119.914 0.084 0.000 2.446 66 V HA 0.442 4.562 4.120 0.000 0.000 0.276 66 V C 1.031 177.356 176.094 0.384 0.000 1.030 66 V CA 0.601 63.017 62.300 0.194 0.000 1.033 66 V CB -0.523 31.361 31.823 0.102 0.000 0.993 66 V HN 1.168 nan 8.190 nan 0.000 0.477 67 A N 5.165 128.146 122.820 0.268 0.000 2.952 67 A HA -0.198 4.123 4.320 0.000 0.000 0.252 67 A C 0.839 178.544 177.584 0.201 0.000 1.323 67 A CA 0.688 52.858 52.037 0.221 0.000 0.957 67 A CB -2.251 16.874 19.000 0.207 0.000 1.130 67 A HN 2.011 nan 8.150 nan 0.000 0.799 68 N N -1.517 117.317 118.700 0.224 0.000 2.650 68 N HA -0.232 4.508 4.740 0.000 0.000 0.272 68 N C -0.342 175.258 175.510 0.151 0.000 1.058 68 N CA 1.572 54.731 53.050 0.183 0.000 0.765 68 N CB -1.350 37.221 38.487 0.140 0.000 0.902 68 N HN 0.917 nan 8.380 nan 0.000 0.551 69 Q N 0.037 119.957 119.800 0.201 0.000 2.266 69 Q HA 0.594 4.934 4.340 0.000 0.000 0.261 69 Q C -0.275 175.754 176.000 0.048 0.000 0.985 69 Q CA -0.990 54.853 55.803 0.067 0.000 0.873 69 Q CB 2.448 31.144 28.738 -0.071 0.000 1.306 69 Q HN 0.268 nan 8.270 nan 0.000 0.447 70 V N 3.762 123.637 119.914 -0.065 0.000 2.250 70 V HA 0.301 4.421 4.120 0.000 0.000 0.268 70 V C -0.237 175.714 176.094 -0.238 0.000 1.043 70 V CA -0.330 61.909 62.300 -0.101 0.000 0.814 70 V CB 0.297 32.075 31.823 -0.074 0.000 1.072 70 V HN 0.649 nan 8.190 nan 0.000 0.451 71 I N 3.811 124.185 120.570 -0.326 0.000 2.441 71 I HA 0.234 4.404 4.170 0.000 0.000 0.287 71 I C 1.732 177.654 176.117 -0.325 0.000 1.049 71 I CA -0.395 60.573 61.300 -0.553 0.000 1.381 71 I CB 0.938 38.479 38.000 -0.765 0.000 1.409 71 I HN 0.589 nan 8.210 nan 0.000 0.523 72 H N 3.325 122.253 119.070 -0.237 0.000 2.394 72 H HA -0.144 4.413 4.556 0.001 0.000 0.297 72 H C 1.633 176.886 175.328 -0.124 0.000 1.113 72 H CA 2.023 57.976 56.048 -0.159 0.000 1.277 72 H CB -0.428 29.259 29.762 -0.125 0.000 1.370 72 H HN 0.680 nan 8.280 nan 0.000 0.506 73 T N -1.896 112.664 114.554 0.010 0.000 3.182 73 T HA 0.071 4.421 4.350 0.000 0.000 0.277 73 T C 0.137 174.871 174.700 0.056 0.000 1.013 73 T CA -0.423 61.698 62.100 0.035 0.000 0.900 73 T CB 0.103 69.014 68.868 0.071 0.000 1.098 73 T HN -0.013 nan 8.240 nan 0.000 0.543 74 D N 0.964 121.377 120.400 0.021 0.000 2.352 74 D HA 0.202 4.843 4.640 0.000 0.000 0.245 74 D C 0.590 176.955 176.300 0.110 0.000 1.224 74 D CA -1.123 52.948 54.000 0.118 0.000 0.879 74 D CB -0.049 40.838 40.800 0.145 0.000 1.057 74 D HN 0.170 nan 8.370 nan 0.000 0.491 75 F N 3.723 123.709 119.950 0.061 0.000 2.161 75 F HA -0.223 4.305 4.527 0.000 0.000 0.300 75 F C 2.091 177.908 175.800 0.029 0.000 1.089 75 F CA 1.124 59.146 58.000 0.036 0.000 1.282 75 F CB -0.007 39.014 39.000 0.035 0.000 1.010 75 F HN 0.428 nan 8.300 nan 0.000 0.485 76 N N 0.117 118.970 118.700 0.256 0.000 2.013 76 N HA -0.263 4.478 4.740 0.000 0.000 0.195 76 N C 2.244 177.749 175.510 -0.008 0.000 1.051 76 N CA 1.951 55.102 53.050 0.168 0.000 0.851 76 N CB -1.117 37.490 38.487 0.201 0.000 1.044 76 N HN 0.433 nan 8.380 nan 0.000 0.422 77 C N 1.026 120.260 119.300 -0.110 0.000 2.429 77 C HA 0.071 4.531 4.460 0.000 0.000 0.277 77 C C 2.899 177.770 174.990 -0.199 0.000 1.262 77 C CA 0.147 58.950 59.018 -0.359 0.000 1.733 77 C CB -1.418 26.177 27.740 -0.242 0.000 2.010 77 C HN 0.472 nan 8.230 nan 0.000 0.483 78 L N 1.372 122.503 121.223 -0.154 0.000 2.012 78 L HA -0.117 4.224 4.340 0.000 0.000 0.210 78 L C 2.872 179.635 176.870 -0.180 0.000 1.073 78 L CA 2.679 57.406 54.840 -0.189 0.000 0.748 78 L CB -1.179 40.717 42.059 -0.271 0.000 0.891 78 L HN 0.619 nan 8.230 nan 0.000 0.431 79 S N -1.221 114.366 115.700 -0.189 0.000 2.423 79 S HA -0.109 4.361 4.470 0.000 0.000 0.231 79 S C 1.930 176.561 174.600 0.051 0.000 1.014 79 S CA 0.993 59.138 58.200 -0.093 0.000 0.965 79 S CB -0.753 62.443 63.200 -0.007 0.000 0.785 79 S HN 0.205 nan 8.310 nan 0.000 0.495 80 V N 1.769 121.722 119.914 0.066 0.000 2.295 80 V HA -0.140 3.980 4.120 0.000 0.000 0.246 80 V C 2.650 178.878 176.094 0.223 0.000 1.049 80 V CA 1.692 64.124 62.300 0.221 0.000 1.024 80 V CB -0.879 30.999 31.823 0.093 0.000 0.648 80 V HN 0.457 nan 8.190 nan 0.000 0.447 81 V N -0.141 119.809 119.914 0.060 0.000 2.343 81 V HA -0.270 3.851 4.120 0.000 0.000 0.247 81 V C 2.536 178.624 176.094 -0.009 0.000 1.051 81 V CA 2.170 64.479 62.300 0.014 0.000 1.036 81 V CB -0.661 31.126 31.823 -0.061 0.000 0.654 81 V HN 0.574 nan 8.190 nan 0.000 0.451 82 Q N -0.713 119.076 119.800 -0.017 0.000 2.124 82 Q HA -0.246 4.094 4.340 0.000 0.000 0.202 82 Q C 2.211 178.234 176.000 0.038 0.000 0.977 82 Q CA 2.086 57.874 55.803 -0.026 0.000 0.850 82 Q CB -0.296 28.412 28.738 -0.050 0.000 0.901 82 Q HN 0.739 nan 8.270 nan 0.000 0.429 83 Y N 0.606 120.874 120.300 -0.052 0.000 2.184 83 Y HA -0.062 4.488 4.550 0.000 0.000 0.290 83 Y C 2.195 178.000 175.900 -0.158 0.000 1.129 83 Y CA 1.554 59.608 58.100 -0.077 0.000 1.144 83 Y CB -0.764 37.682 38.460 -0.024 0.000 0.995 83 Y HN 0.144 nan 8.280 nan 0.000 0.513 84 A N -0.335 122.353 122.820 -0.221 0.000 1.873 84 A HA -0.213 4.107 4.320 0.000 0.000 0.218 84 A C 2.379 179.816 177.584 -0.245 0.000 1.193 84 A CA 2.695 54.527 52.037 -0.341 0.000 0.629 84 A CB -1.400 17.557 19.000 -0.071 0.000 0.826 84 A HN 0.346 nan 8.150 nan 0.000 0.447 85 V N 0.010 119.834 119.914 -0.149 0.000 2.302 85 V HA -0.146 3.974 4.120 0.000 0.000 0.243 85 V C 2.120 178.134 176.094 -0.133 0.000 1.036 85 V CA 2.200 64.419 62.300 -0.136 0.000 1.020 85 V CB -0.707 31.033 31.823 -0.138 0.000 0.657 85 V HN 0.492 nan 8.190 nan 0.000 0.453 86 D N -0.504 119.829 120.400 -0.112 0.000 2.162 86 D HA -0.047 4.593 4.640 0.000 0.000 0.203 86 D C 1.907 178.152 176.300 -0.090 0.000 0.967 86 D CA 1.050 55.001 54.000 -0.083 0.000 0.840 86 D CB 0.191 40.963 40.800 -0.047 0.000 0.972 86 D HN 0.334 nan 8.370 nan 0.000 0.482 87 V N 0.240 120.071 119.914 -0.139 0.000 2.602 87 V HA 0.040 4.160 4.120 0.000 0.000 0.235 87 V C 2.341 178.273 176.094 -0.270 0.000 1.087 87 V CA 0.283 62.485 62.300 -0.162 0.000 1.117 87 V CB -0.256 31.512 31.823 -0.091 0.000 0.820 87 V HN 0.073 nan 8.190 nan 0.000 0.490 88 L N 0.093 121.033 121.223 -0.471 0.000 2.376 88 L HA 0.039 4.379 4.340 0.000 0.000 0.219 88 L C 0.918 177.635 176.870 -0.254 0.000 1.133 88 L CA 0.606 55.188 54.840 -0.430 0.000 0.816 88 L CB -0.460 41.211 42.059 -0.646 0.000 0.933 88 L HN 0.397 nan 8.230 nan 0.000 0.449 89 K N 0.326 120.601 120.400 -0.208 0.000 3.071 89 K HA -0.173 4.147 4.320 0.000 0.000 0.265 89 K C -0.015 176.520 176.600 -0.109 0.000 1.060 89 K CA 0.641 56.849 56.287 -0.132 0.000 0.767 89 K CB -2.208 30.235 32.500 -0.095 0.000 1.241 89 K HN 0.341 nan 8.250 nan 0.000 0.486 90 I N 1.105 121.600 120.570 -0.124 0.000 2.648 90 I HA -0.090 4.081 4.170 0.000 0.000 0.284 90 I C 1.608 177.672 176.117 -0.089 0.000 1.153 90 I CA 0.649 61.908 61.300 -0.068 0.000 1.426 90 I CB 0.349 38.332 38.000 -0.029 0.000 1.381 90 I HN 0.135 nan 8.210 nan 0.000 0.571 91 E N 4.207 124.316 120.200 -0.152 0.000 2.481 91 E HA 0.130 4.481 4.350 0.000 0.000 0.198 91 E C -0.727 175.569 176.600 -0.507 0.000 1.027 91 E CA 0.128 56.336 56.400 -0.320 0.000 0.900 91 E CB 0.333 29.787 29.700 -0.410 0.000 0.993 91 E HN 0.472 nan 8.360 nan 0.000 0.482 92 H N -0.076 119.043 119.070 0.081 0.000 2.934 92 H HA 0.351 4.907 4.556 0.001 0.000 0.340 92 H C -0.692 174.748 175.328 0.188 0.000 1.008 92 H CA -0.561 55.602 56.048 0.192 0.000 1.317 92 H CB 1.238 31.129 29.762 0.216 0.000 1.670 92 H HN -0.045 nan 8.280 nan 0.000 0.516 93 I N 4.356 125.085 120.570 0.265 0.000 2.404 93 I HA 0.343 4.513 4.170 0.000 0.000 0.293 93 I C 0.045 176.211 176.117 0.082 0.000 0.992 93 I CA -0.511 60.880 61.300 0.152 0.000 1.149 93 I CB 1.704 39.735 38.000 0.052 0.000 1.315 93 I HN 0.310 nan 8.210 nan 0.000 0.446 94 I N 6.854 127.369 120.570 -0.092 0.000 2.406 94 I HA 0.410 4.580 4.170 0.000 0.000 0.290 94 I C -0.470 175.310 176.117 -0.562 0.000 0.999 94 I CA -0.488 60.527 61.300 -0.475 0.000 1.124 94 I CB 1.944 39.451 38.000 -0.822 0.000 1.289 94 I HN 0.397 nan 8.210 nan 0.000 0.441 95 I N 5.933 126.210 120.570 -0.488 0.000 2.312 95 I HA 0.224 4.394 4.170 0.000 0.000 0.290 95 I C -0.387 175.479 176.117 -0.418 0.000 1.008 95 I CA -0.249 60.829 61.300 -0.371 0.000 1.226 95 I CB 1.254 39.153 38.000 -0.169 0.000 1.371 95 I HN 0.547 nan 8.210 nan 0.000 0.468 96 C N 6.627 125.650 119.300 -0.463 0.000 2.271 96 C HA 0.732 5.192 4.460 0.000 0.000 0.323 96 C C 0.934 175.970 174.990 0.077 0.000 1.245 96 C CA -0.328 58.565 59.018 -0.208 0.000 1.548 96 C CB -0.659 26.887 27.740 -0.323 0.000 2.214 96 C HN 0.942 nan 8.230 nan 0.000 0.477 97 G N 3.415 112.309 108.800 0.156 0.000 2.525 97 G HA2 0.661 4.621 3.960 0.000 0.000 0.287 97 G HA3 0.661 4.621 3.960 0.000 0.000 0.287 97 G C -0.813 174.323 174.900 0.394 0.000 1.350 97 G CA -0.151 45.092 45.100 0.238 0.000 1.039 97 G HN 1.048 nan 8.290 nan 0.000 0.513 98 H N -3.821 115.352 119.070 0.173 0.000 3.003 98 H HA 0.608 5.165 4.556 0.000 0.000 0.327 98 H C -0.222 175.172 175.328 0.111 0.000 1.353 98 H CA -0.530 55.637 56.048 0.198 0.000 1.142 98 H CB 0.734 30.674 29.762 0.297 0.000 1.864 98 H HN 0.681 nan 8.280 nan 0.000 0.529 99 T N -0.527 114.069 114.554 0.070 0.000 2.849 99 T HA 0.204 4.554 4.350 0.000 0.000 0.284 99 T C 0.157 174.850 174.700 -0.012 0.000 1.004 99 T CA -0.433 61.653 62.100 -0.023 0.000 1.021 99 T CB 0.142 69.000 68.868 -0.016 0.000 1.013 99 T HN 0.812 nan 8.240 nan 0.000 0.527 100 N N -1.263 117.441 118.700 0.006 0.000 2.705 100 N HA -0.163 4.577 4.740 0.000 0.000 0.255 100 N C -0.293 175.252 175.510 0.058 0.000 1.008 100 N CA 0.376 53.474 53.050 0.081 0.000 0.742 100 N CB -1.996 36.542 38.487 0.085 0.000 0.906 100 N HN 0.876 nan 8.380 nan 0.000 0.541 101 C N -0.474 118.769 119.300 -0.095 0.000 2.373 101 C HA 0.552 5.013 4.460 0.000 0.000 0.354 101 C C 2.250 177.288 174.990 0.081 0.000 1.249 101 C CA 0.011 58.902 59.018 -0.213 0.000 1.784 101 C CB -0.244 27.235 27.740 -0.434 0.000 2.408 101 C HN 0.616 nan 8.230 nan 0.000 0.542 102 G N 4.522 113.411 108.800 0.149 0.000 2.421 102 G HA2 -0.051 3.909 3.960 0.000 0.000 0.216 102 G HA3 -0.051 3.909 3.960 0.000 0.000 0.216 102 G C 1.609 176.601 174.900 0.153 0.000 1.171 102 G CA 1.086 46.286 45.100 0.166 0.000 0.775 102 G HN 1.046 nan 8.290 nan 0.000 0.543 103 G N 1.348 110.230 108.800 0.136 0.000 2.491 103 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 103 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 103 G C 1.678 176.642 174.900 0.107 0.000 1.180 103 G CA 1.061 46.247 45.100 0.142 0.000 0.774 103 G HN 0.309 nan 8.290 nan 0.000 0.562 104 I N 0.651 121.240 120.570 0.032 0.000 2.208 104 I HA -0.148 4.023 4.170 0.000 0.000 0.245 104 I C 2.444 178.506 176.117 -0.092 0.000 1.097 104 I CA 1.223 62.486 61.300 -0.061 0.000 1.363 104 I CB -1.293 36.598 38.000 -0.181 0.000 1.051 104 I HN 0.240 nan 8.210 nan 0.000 0.413 105 H N 0.761 119.831 119.070 0.001 0.000 2.299 105 H HA -0.024 4.532 4.556 0.001 0.000 0.302 105 H C 2.274 177.627 175.328 0.042 0.000 1.078 105 H CA 1.694 57.745 56.048 0.004 0.000 1.323 105 H CB -0.115 29.647 29.762 0.000 0.000 1.381 105 H HN 0.287 nan 8.280 nan 0.000 0.498 106 A N 1.268 124.195 122.820 0.178 0.000 1.940 106 A HA -0.171 4.149 4.320 0.000 0.000 0.219 106 A C 2.699 180.369 177.584 0.143 0.000 1.176 106 A CA 1.927 54.050 52.037 0.143 0.000 0.631 106 A CB -0.887 18.191 19.000 0.130 0.000 0.814 106 A HN 0.463 nan 8.150 nan 0.000 0.446 107 A N -0.873 122.029 122.820 0.136 0.000 1.940 107 A HA -0.129 4.191 4.320 0.000 0.000 0.219 107 A C 2.231 179.943 177.584 0.214 0.000 1.176 107 A CA 1.928 54.058 52.037 0.156 0.000 0.631 107 A CB -0.450 18.629 19.000 0.132 0.000 0.814 107 A HN 0.566 nan 8.150 nan 0.000 0.446 108 M N -0.823 118.880 119.600 0.173 0.000 2.466 108 M HA 0.181 4.661 4.480 0.000 0.000 0.265 108 M C 1.244 177.727 176.300 0.305 0.000 1.122 108 M CA 0.403 55.863 55.300 0.267 0.000 1.157 108 M CB -0.207 32.350 32.600 -0.072 0.000 1.352 108 M HN 0.351 nan 8.290 nan 0.000 0.464 109 A N 1.252 124.191 122.820 0.198 0.000 2.498 109 A HA -0.029 4.291 4.320 0.000 0.000 0.239 109 A C 0.553 178.227 177.584 0.149 0.000 1.068 109 A CA -0.054 52.081 52.037 0.163 0.000 0.766 109 A CB 0.108 19.184 19.000 0.126 0.000 1.003 109 A HN 0.306 nan 8.150 nan 0.000 0.497 110 D N 1.098 121.570 120.400 0.121 0.000 2.149 110 D HA -0.069 4.571 4.640 0.000 0.000 0.201 110 D C 0.423 176.763 176.300 0.067 0.000 0.972 110 D CA 1.015 55.068 54.000 0.089 0.000 0.835 110 D CB -0.057 40.783 40.800 0.067 0.000 0.966 110 D HN 0.765 nan 8.370 nan 0.000 0.476 111 K N 2.126 122.564 120.400 0.063 0.000 2.543 111 K HA -0.094 4.226 4.320 0.000 0.000 0.279 111 K C -0.177 176.453 176.600 0.050 0.000 1.001 111 K CA 0.128 56.445 56.287 0.050 0.000 1.088 111 K CB 0.361 32.889 32.500 0.047 0.000 0.863 111 K HN -0.168 nan 8.250 nan 0.000 0.488 112 D N 3.257 123.680 120.400 0.039 0.000 2.343 112 D HA 0.071 4.712 4.640 0.000 0.000 0.255 112 D C 0.354 176.677 176.300 0.040 0.000 1.187 112 D CA -0.258 53.765 54.000 0.038 0.000 0.875 112 D CB 0.574 41.391 40.800 0.028 0.000 1.136 112 D HN 0.559 nan 8.370 nan 0.000 0.469 113 L N 3.049 124.301 121.223 0.048 0.000 2.640 113 L HA 0.398 4.739 4.340 0.000 0.000 0.230 113 L C 1.451 178.346 176.870 0.042 0.000 1.123 113 L CA 0.163 55.031 54.840 0.046 0.000 0.900 113 L CB -0.465 41.629 42.059 0.058 0.000 1.146 113 L HN 0.743 nan 8.230 nan 0.000 0.484 114 G N 0.276 109.102 108.800 0.042 0.000 2.464 114 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 114 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 114 G C 0.197 175.127 174.900 0.051 0.000 1.186 114 G CA -0.098 45.026 45.100 0.038 0.000 1.010 114 G HN -0.074 nan 8.290 nan 0.000 0.585 115 L N 0.221 121.472 121.223 0.047 0.000 2.089 115 L HA -0.047 4.293 4.340 0.000 0.000 0.213 115 L C 2.719 179.648 176.870 0.099 0.000 1.079 115 L CA 3.166 58.043 54.840 0.062 0.000 0.758 115 L CB -0.551 41.535 42.059 0.045 0.000 0.891 115 L HN 0.760 nan 8.230 nan 0.000 0.433 116 I N -0.527 120.098 120.570 0.092 0.000 2.454 116 I HA -0.260 3.910 4.170 0.000 0.000 0.254 116 I C 2.029 178.263 176.117 0.195 0.000 1.156 116 I CA 1.213 62.597 61.300 0.139 0.000 1.433 116 I CB -0.545 37.508 38.000 0.088 0.000 1.082 116 I HN 0.337 nan 8.210 nan 0.000 0.432 117 N N 1.153 119.932 118.700 0.132 0.000 2.149 117 N HA -0.180 4.560 4.740 0.000 0.000 0.188 117 N C 1.548 177.121 175.510 0.106 0.000 1.019 117 N CA 1.299 54.417 53.050 0.114 0.000 0.857 117 N CB -0.447 38.083 38.487 0.072 0.000 0.997 117 N HN 0.446 nan 8.380 nan 0.000 0.426 118 N N -0.181 118.587 118.700 0.113 0.000 2.084 118 N HA -0.197 4.543 4.740 0.000 0.000 0.190 118 N C 1.605 177.190 175.510 0.126 0.000 1.030 118 N CA 0.724 53.824 53.050 0.084 0.000 0.849 118 N CB -0.562 37.986 38.487 0.100 0.000 1.012 118 N HN 0.483 nan 8.380 nan 0.000 0.423 119 W N 2.131 123.466 121.300 0.059 0.000 2.342 119 W HA -0.065 4.595 4.660 0.000 0.000 0.297 119 W C 1.321 177.928 176.519 0.146 0.000 1.213 119 W CA 0.762 58.184 57.345 0.128 0.000 1.251 119 W CB -0.116 29.407 29.460 0.105 0.000 1.136 119 W HN 0.032 nan 8.180 nan 0.000 0.526 120 L N 0.489 121.840 121.223 0.214 0.000 2.554 120 L HA -0.108 4.232 4.340 0.000 0.000 0.226 120 L C 2.357 179.245 176.870 0.030 0.000 1.137 120 L CA -0.033 54.884 54.840 0.129 0.000 0.863 120 L CB -0.669 41.504 42.059 0.190 0.000 0.985 120 L HN -0.087 nan 8.230 nan 0.000 0.451 121 L N -0.517 120.667 121.223 -0.064 0.000 2.261 121 L HA -0.235 4.106 4.340 0.000 0.000 0.216 121 L C 2.599 179.354 176.870 -0.192 0.000 1.114 121 L CA 0.902 55.654 54.840 -0.146 0.000 0.777 121 L CB -0.601 41.322 42.059 -0.227 0.000 0.910 121 L HN 0.444 nan 8.230 nan 0.000 0.440 122 H N -0.582 118.428 119.070 -0.100 0.000 2.462 122 H HA -0.035 4.521 4.556 0.000 0.000 0.292 122 H C 2.215 177.519 175.328 -0.040 0.000 1.049 122 H CA 0.980 56.955 56.048 -0.121 0.000 1.334 122 H CB 0.331 29.933 29.762 -0.267 0.000 1.404 122 H HN 0.280 nan 8.280 nan 0.000 0.544 123 I N 0.771 121.397 120.570 0.093 0.000 2.439 123 I HA -0.154 4.017 4.170 0.000 0.000 0.251 123 I C 2.322 178.567 176.117 0.213 0.000 1.139 123 I CA 0.798 62.175 61.300 0.130 0.000 1.438 123 I CB -0.599 37.471 38.000 0.116 0.000 1.085 123 I HN 0.154 nan 8.210 nan 0.000 0.427 124 R N 0.698 121.309 120.500 0.186 0.000 2.073 124 R HA -0.118 4.222 4.340 0.000 0.000 0.229 124 R C 1.858 178.277 176.300 0.197 0.000 1.120 124 R CA 1.175 57.414 56.100 0.231 0.000 0.967 124 R CB -0.167 30.199 30.300 0.110 0.000 0.862 124 R HN 0.317 nan 8.270 nan 0.000 0.436 125 D N 0.946 121.419 120.400 0.122 0.000 2.123 125 D HA -0.166 4.475 4.640 0.000 0.000 0.196 125 D C 1.889 178.334 176.300 0.242 0.000 0.992 125 D CA 1.163 55.250 54.000 0.145 0.000 0.833 125 D CB -0.195 40.657 40.800 0.086 0.000 0.954 125 D HN 0.202 nan 8.370 nan 0.000 0.455 126 I N 0.100 120.819 120.570 0.248 0.000 2.127 126 I HA -0.261 3.909 4.170 0.000 0.000 0.241 126 I C 2.393 178.764 176.117 0.423 0.000 1.075 126 I CA 0.814 62.300 61.300 0.310 0.000 1.334 126 I CB -0.200 37.960 38.000 0.268 0.000 1.040 126 I HN 0.140 nan 8.210 nan 0.000 0.405 127 W N 1.859 123.266 121.300 0.177 0.000 2.289 127 W HA -0.358 4.303 4.660 0.001 0.000 0.331 127 W C 2.491 179.110 176.519 0.166 0.000 1.283 127 W CA 1.766 59.206 57.345 0.158 0.000 1.252 127 W CB -1.378 28.154 29.460 0.119 0.000 1.153 127 W HN 0.201 nan 8.180 nan 0.000 0.467 128 F N 1.817 121.873 119.950 0.175 0.000 2.120 128 F HA -0.251 4.276 4.527 0.000 0.000 0.300 128 F C 2.683 178.517 175.800 0.057 0.000 1.095 128 F CA 3.189 61.193 58.000 0.006 0.000 1.249 128 F CB -0.798 38.158 39.000 -0.074 0.000 0.995 128 F HN -0.029 nan 8.300 nan 0.000 0.480 129 K N -0.718 119.753 120.400 0.118 0.000 2.063 129 K HA -0.210 4.111 4.320 0.000 0.000 0.208 129 K C 1.101 177.515 176.600 -0.311 0.000 1.048 129 K CA 1.874 58.089 56.287 -0.119 0.000 0.928 129 K CB -0.418 32.007 32.500 -0.124 0.000 0.713 129 K HN 0.396 nan 8.250 nan 0.000 0.442 130 H N -1.041 118.083 119.070 0.090 0.000 2.524 130 H HA 0.137 4.693 4.556 0.001 0.000 0.299 130 H C 1.320 176.708 175.328 0.100 0.000 1.074 130 H CA 0.348 56.441 56.048 0.075 0.000 1.115 130 H CB 0.745 30.554 29.762 0.078 0.000 1.522 130 H HN 0.433 nan 8.280 nan 0.000 0.543 131 G N 0.051 108.914 108.800 0.105 0.000 2.422 131 G HA2 -0.261 3.699 3.960 0.000 0.000 0.218 131 G HA3 -0.261 3.699 3.960 0.000 0.000 0.218 131 G C 1.499 176.456 174.900 0.095 0.000 1.146 131 G CA 0.263 45.435 45.100 0.121 0.000 0.769 131 G HN 0.458 nan 8.290 nan 0.000 0.547 132 H N -0.000 119.047 119.070 -0.038 0.000 2.352 132 H HA -0.009 4.547 4.556 0.000 0.000 0.299 132 H C 2.381 177.722 175.328 0.021 0.000 1.097 132 H CA 1.277 57.312 56.048 -0.020 0.000 1.311 132 H CB -0.057 29.678 29.762 -0.045 0.000 1.377 132 H HN 0.213 nan 8.280 nan 0.000 0.504 133 L N 0.868 122.189 121.223 0.163 0.000 1.961 133 L HA -0.184 4.157 4.340 0.000 0.000 0.210 133 L C 2.543 179.447 176.870 0.056 0.000 1.072 133 L CA 1.378 56.279 54.840 0.102 0.000 0.749 133 L CB -0.892 41.231 42.059 0.107 0.000 0.889 133 L HN 0.295 nan 8.230 nan 0.000 0.432 134 L N -0.042 121.233 121.223 0.086 0.000 2.187 134 L HA -0.169 4.171 4.340 0.000 0.000 0.213 134 L C 2.502 179.418 176.870 0.076 0.000 1.100 134 L CA 1.129 56.003 54.840 0.056 0.000 0.765 134 L CB -0.980 41.120 42.059 0.068 0.000 0.904 134 L HN 0.439 nan 8.230 nan 0.000 0.437 135 G N 0.528 109.378 108.800 0.083 0.000 2.551 135 G HA2 -0.171 3.790 3.960 0.000 0.000 0.216 135 G HA3 -0.171 3.790 3.960 0.000 0.000 0.216 135 G C 1.448 176.337 174.900 -0.018 0.000 1.137 135 G CA 0.335 45.466 45.100 0.052 0.000 0.798 135 G HN 0.523 nan 8.290 nan 0.000 0.536 136 K N -0.495 119.874 120.400 -0.052 0.000 2.417 136 K HA 0.354 4.674 4.320 0.000 0.000 0.196 136 K C 0.259 176.846 176.600 -0.023 0.000 1.023 136 K CA -0.506 55.749 56.287 -0.052 0.000 1.122 136 K CB 0.214 32.669 32.500 -0.076 0.000 0.850 136 K HN 0.180 nan 8.250 nan 0.000 0.521 137 L N 1.408 122.624 121.223 -0.012 0.000 2.325 137 L HA 0.291 4.631 4.340 0.000 0.000 0.279 137 L C -0.329 176.535 176.870 -0.010 0.000 1.054 137 L CA -0.376 54.454 54.840 -0.016 0.000 0.804 137 L CB 1.725 43.767 42.059 -0.028 0.000 1.200 137 L HN 0.098 nan 8.230 nan 0.000 0.436 138 S N 4.870 120.563 115.700 -0.012 0.000 2.546 138 S HA 0.137 4.608 4.470 0.000 0.000 0.290 138 S C -1.585 173.010 174.600 -0.008 0.000 1.290 138 S CA -0.737 57.460 58.200 -0.006 0.000 1.069 138 S CB 0.611 63.807 63.200 -0.007 0.000 0.846 138 S HN 0.601 nan 8.310 nan 0.000 0.495 139 P HA -0.173 nan 4.420 nan 0.000 0.216 139 P C 1.405 178.698 177.300 -0.012 0.000 1.150 139 P CA 0.974 64.079 63.100 0.008 0.000 0.843 139 P CB -0.003 31.718 31.700 0.035 0.000 0.787 140 E N 0.065 120.262 120.200 -0.004 0.000 2.409 140 E HA -0.171 4.179 4.350 0.000 0.000 0.198 140 E C 1.208 177.798 176.600 -0.016 0.000 1.024 140 E CA 1.204 57.603 56.400 -0.002 0.000 0.861 140 E CB -0.510 29.192 29.700 0.004 0.000 0.788 140 E HN 0.201 nan 8.360 nan 0.000 0.521 141 K N 0.639 121.018 120.400 -0.035 0.000 2.354 141 K HA 0.189 4.509 4.320 0.000 0.000 0.194 141 K C 2.092 178.636 176.600 -0.094 0.000 1.045 141 K CA -0.077 56.180 56.287 -0.052 0.000 1.026 141 K CB 0.180 32.654 32.500 -0.042 0.000 0.866 141 K HN 0.087 nan 8.250 nan 0.000 0.530 142 R N 1.034 121.460 120.500 -0.123 0.000 2.113 142 R HA -0.167 4.174 4.340 0.000 0.000 0.244 142 R C 2.278 178.413 176.300 -0.275 0.000 1.142 142 R CA 1.836 57.808 56.100 -0.213 0.000 0.953 142 R CB -0.523 29.609 30.300 -0.280 0.000 0.860 142 R HN 0.145 nan 8.270 nan 0.000 0.438 143 A N 0.845 123.502 122.820 -0.272 0.000 1.940 143 A HA -0.248 4.072 4.320 0.000 0.000 0.219 143 A C 1.750 179.176 177.584 -0.264 0.000 1.176 143 A CA 2.016 53.839 52.037 -0.356 0.000 0.631 143 A CB -0.497 18.217 19.000 -0.476 0.000 0.814 143 A HN 0.302 nan 8.150 nan 0.000 0.446 144 D N -1.642 118.656 120.400 -0.170 0.000 2.149 144 D HA -0.111 4.529 4.640 0.000 0.000 0.201 144 D C 1.835 178.065 176.300 -0.116 0.000 0.972 144 D CA 1.468 55.396 54.000 -0.120 0.000 0.835 144 D CB -0.097 40.658 40.800 -0.075 0.000 0.966 144 D HN 0.338 nan 8.370 nan 0.000 0.476 145 M N -0.270 119.253 119.600 -0.130 0.000 2.123 145 M HA 0.019 4.499 4.480 0.000 0.000 0.263 145 M C 1.700 177.915 176.300 -0.142 0.000 1.069 145 M CA 0.997 56.224 55.300 -0.122 0.000 1.133 145 M CB -0.516 32.013 32.600 -0.118 0.000 1.356 145 M HN 0.140 nan 8.290 nan 0.000 0.415 146 L N -0.134 120.977 121.223 -0.187 0.000 2.079 146 L HA -0.180 4.160 4.340 0.000 0.000 0.210 146 L C 2.005 178.800 176.870 -0.125 0.000 1.081 146 L CA 2.254 56.987 54.840 -0.179 0.000 0.752 146 L CB -1.262 40.631 42.059 -0.276 0.000 0.896 146 L HN 0.421 nan 8.230 nan 0.000 0.433 147 T N -0.617 113.855 114.554 -0.137 0.000 2.759 147 T HA -0.207 4.143 4.350 0.000 0.000 0.269 147 T C 1.855 176.526 174.700 -0.047 0.000 1.042 147 T CA 1.833 63.876 62.100 -0.095 0.000 1.140 147 T CB -0.139 68.660 68.868 -0.115 0.000 0.864 147 T HN 0.391 nan 8.240 nan 0.000 0.455 148 K N 0.603 120.970 120.400 -0.055 0.000 2.007 148 K HA 0.123 4.444 4.320 0.000 0.000 0.206 148 K C 2.266 178.843 176.600 -0.039 0.000 1.047 148 K CA 1.023 57.292 56.287 -0.030 0.000 0.937 148 K CB -0.291 32.185 32.500 -0.040 0.000 0.718 148 K HN 0.258 nan 8.250 nan 0.000 0.438 149 I N 1.730 122.245 120.570 -0.092 0.000 2.208 149 I HA -0.310 3.860 4.170 0.000 0.000 0.245 149 I C 2.258 178.359 176.117 -0.027 0.000 1.097 149 I CA 1.047 62.265 61.300 -0.138 0.000 1.363 149 I CB -0.392 37.433 38.000 -0.291 0.000 1.051 149 I HN 0.234 nan 8.210 nan 0.000 0.413 150 N N 0.917 119.615 118.700 -0.004 0.000 2.036 150 N HA -0.187 4.553 4.740 0.000 0.000 0.195 150 N C 1.749 177.292 175.510 0.056 0.000 1.037 150 N CA 1.702 54.776 53.050 0.041 0.000 0.855 150 N CB -0.288 38.214 38.487 0.024 0.000 1.033 150 N HN 0.092 nan 8.380 nan 0.000 0.423 151 V N 0.559 120.500 119.914 0.044 0.000 2.407 151 V HA -0.206 3.914 4.120 0.000 0.000 0.248 151 V C 2.344 178.485 176.094 0.079 0.000 1.055 151 V CA 1.841 64.172 62.300 0.053 0.000 1.049 151 V CB -1.156 30.702 31.823 0.059 0.000 0.662 151 V HN 0.506 nan 8.190 nan 0.000 0.455 152 A N -0.489 122.387 122.820 0.093 0.000 1.902 152 A HA -0.192 4.128 4.320 0.000 0.000 0.217 152 A C 2.209 179.963 177.584 0.283 0.000 1.181 152 A CA 1.607 53.743 52.037 0.164 0.000 0.623 152 A CB -0.391 18.668 19.000 0.099 0.000 0.818 152 A HN 0.519 nan 8.150 nan 0.000 0.443 153 E N -0.141 120.217 120.200 0.264 0.000 2.106 153 E HA -0.159 4.191 4.350 0.000 0.000 0.192 153 E C 2.152 178.852 176.600 0.167 0.000 0.984 153 E CA 1.021 57.593 56.400 0.285 0.000 0.806 153 E CB -0.285 29.574 29.700 0.266 0.000 0.750 153 E HN 0.610 nan 8.360 nan 0.000 0.458 154 Q N 0.283 120.143 119.800 0.100 0.000 2.172 154 Q HA -0.037 4.303 4.340 0.000 0.000 0.200 154 Q C 2.470 178.493 176.000 0.038 0.000 0.964 154 Q CA 0.552 56.376 55.803 0.034 0.000 0.855 154 Q CB -0.561 28.184 28.738 0.011 0.000 0.918 154 Q HN 0.166 nan 8.270 nan 0.000 0.444 155 V N 0.531 120.490 119.914 0.075 0.000 2.343 155 V HA -0.253 3.868 4.120 0.000 0.000 0.247 155 V C 2.086 178.256 176.094 0.127 0.000 1.051 155 V CA 1.700 64.046 62.300 0.077 0.000 1.036 155 V CB -0.751 31.129 31.823 0.094 0.000 0.654 155 V HN 0.235 nan 8.190 nan 0.000 0.451 156 Y N 1.924 122.207 120.300 -0.028 0.000 2.181 156 Y HA -0.186 4.365 4.550 0.000 0.000 0.288 156 Y C 2.484 178.333 175.900 -0.085 0.000 1.146 156 Y CA 1.570 59.590 58.100 -0.134 0.000 1.164 156 Y CB -0.551 37.632 38.460 -0.463 0.000 0.982 156 Y HN 0.299 nan 8.280 nan 0.000 0.515 157 N N 0.297 118.967 118.700 -0.050 0.000 2.069 157 N HA -0.196 4.544 4.740 0.000 0.000 0.191 157 N C 1.901 177.362 175.510 -0.082 0.000 1.031 157 N CA 1.485 54.493 53.050 -0.071 0.000 0.852 157 N CB -0.909 37.547 38.487 -0.052 0.000 1.018 157 N HN 0.381 nan 8.380 nan 0.000 0.423 158 L N 0.908 122.092 121.223 -0.064 0.000 2.012 158 L HA -0.022 4.318 4.340 0.000 0.000 0.210 158 L C 2.039 178.828 176.870 -0.134 0.000 1.073 158 L CA 1.885 56.672 54.840 -0.089 0.000 0.748 158 L CB -1.213 40.809 42.059 -0.062 0.000 0.891 158 L HN 0.211 nan 8.230 nan 0.000 0.431 159 G N -1.302 107.455 108.800 -0.072 0.000 2.470 159 G HA2 -0.223 3.737 3.960 0.000 0.000 0.220 159 G HA3 -0.223 3.737 3.960 0.000 0.000 0.220 159 G C 1.647 176.497 174.900 -0.083 0.000 1.121 159 G CA 0.597 45.684 45.100 -0.021 0.000 0.766 159 G HN 0.430 nan 8.290 nan 0.000 0.553 160 R N 0.241 120.635 120.500 -0.176 0.000 2.334 160 R HA 0.133 4.473 4.340 0.000 0.000 0.216 160 R C 0.984 177.170 176.300 -0.189 0.000 0.905 160 R CA 0.382 56.356 56.100 -0.209 0.000 1.064 160 R CB 0.171 30.260 30.300 -0.352 0.000 1.046 160 R HN 0.347 nan 8.270 nan 0.000 0.508 161 T N -1.161 113.285 114.554 -0.179 0.000 2.932 161 T HA -0.035 4.315 4.350 0.000 0.000 0.312 161 T C 1.554 176.149 174.700 -0.176 0.000 1.071 161 T CA 0.020 62.020 62.100 -0.166 0.000 1.128 161 T CB 1.609 70.379 68.868 -0.164 0.000 0.984 161 T HN 0.159 nan 8.240 nan 0.000 0.549 162 S N 2.355 117.965 115.700 -0.150 0.000 2.400 162 S HA -0.136 4.334 4.470 0.000 0.000 0.232 162 S C 1.859 176.369 174.600 -0.151 0.000 1.025 162 S CA 0.935 59.056 58.200 -0.132 0.000 0.993 162 S CB -0.908 62.229 63.200 -0.106 0.000 0.808 162 S HN 0.720 nan 8.310 nan 0.000 0.478 163 I N 1.191 121.658 120.570 -0.173 0.000 2.202 163 I HA -0.116 4.054 4.170 0.000 0.000 0.242 163 I C 2.544 178.503 176.117 -0.263 0.000 1.091 163 I CA 1.079 62.269 61.300 -0.184 0.000 1.368 163 I CB -0.433 37.462 38.000 -0.174 0.000 1.058 163 I HN 0.199 nan 8.210 nan 0.000 0.410 164 V N 0.596 120.294 119.914 -0.360 0.000 2.358 164 V HA -0.262 3.858 4.120 0.000 0.000 0.246 164 V C 2.408 178.060 176.094 -0.737 0.000 1.047 164 V CA 1.767 63.680 62.300 -0.646 0.000 1.035 164 V CB -0.658 30.704 31.823 -0.768 0.000 0.658 164 V HN 0.348 nan 8.190 nan 0.000 0.452 165 K N -0.006 120.155 120.400 -0.399 0.000 2.103 165 K HA -0.145 4.176 4.320 0.000 0.000 0.207 165 K C 2.413 178.986 176.600 -0.044 0.000 1.048 165 K CA 1.736 57.956 56.287 -0.112 0.000 0.930 165 K CB -0.271 32.213 32.500 -0.027 0.000 0.716 165 K HN 0.353 nan 8.250 nan 0.000 0.444 166 S N 0.405 116.039 115.700 -0.110 0.000 2.387 166 S HA -0.071 4.399 4.470 0.000 0.000 0.226 166 S C 2.011 176.575 174.600 -0.060 0.000 1.026 166 S CA 1.003 59.165 58.200 -0.063 0.000 0.972 166 S CB -0.067 63.087 63.200 -0.076 0.000 0.814 166 S HN 0.424 nan 8.310 nan 0.000 0.477 167 A N 0.816 123.550 122.820 -0.143 0.000 1.930 167 A HA -0.094 4.226 4.320 0.000 0.000 0.217 167 A C 1.797 179.386 177.584 0.008 0.000 1.175 167 A CA 1.043 53.008 52.037 -0.120 0.000 0.627 167 A CB -0.692 18.176 19.000 -0.221 0.000 0.815 167 A HN 0.617 nan 8.150 nan 0.000 0.443 168 W N 0.319 121.596 121.300 -0.038 0.000 2.418 168 W HA -0.005 4.655 4.660 0.000 0.000 0.292 168 W C 2.148 178.650 176.519 -0.028 0.000 1.213 168 W CA 0.952 58.277 57.345 -0.033 0.000 1.283 168 W CB -0.782 28.659 29.460 -0.031 0.000 1.119 168 W HN 0.386 nan 8.180 nan 0.000 0.542 169 E N 0.356 120.676 120.200 0.200 0.000 2.110 169 E HA -0.166 4.184 4.350 0.000 0.000 0.193 169 E C 1.856 178.496 176.600 0.067 0.000 0.988 169 E CA 1.154 57.619 56.400 0.107 0.000 0.804 169 E CB -0.257 29.483 29.700 0.066 0.000 0.745 169 E HN 0.457 nan 8.360 nan 0.000 0.458 170 R N -0.498 120.035 120.500 0.054 0.000 2.391 170 R HA 0.216 4.556 4.340 0.000 0.000 0.249 170 R C 0.964 177.285 176.300 0.036 0.000 0.957 170 R CA 0.679 56.798 56.100 0.031 0.000 1.093 170 R CB -0.116 30.190 30.300 0.011 0.000 1.156 170 R HN 0.042 nan 8.270 nan 0.000 0.526 171 G N 1.047 109.884 108.800 0.061 0.000 2.147 171 G HA2 -0.365 3.595 3.960 0.000 0.000 0.244 171 G HA3 -0.365 3.595 3.960 0.000 0.000 0.244 171 G C -0.241 174.692 174.900 0.055 0.000 1.005 171 G CA 0.414 45.547 45.100 0.054 0.000 0.713 171 G HN 0.586 nan 8.290 nan 0.000 0.515 172 Q N -0.012 119.831 119.800 0.070 0.000 2.259 172 Q HA 0.487 4.827 4.340 0.000 0.000 0.249 172 Q C 0.460 176.516 176.000 0.093 0.000 0.914 172 Q CA -0.624 55.208 55.803 0.048 0.000 0.904 172 Q CB 0.508 29.252 28.738 0.009 0.000 1.213 172 Q HN 0.293 nan 8.270 nan 0.000 0.428 173 K N 3.708 124.135 120.400 0.046 0.000 2.349 173 K HA 0.255 4.575 4.320 0.000 0.000 0.288 173 K C -1.499 175.121 176.600 0.034 0.000 1.058 173 K CA -0.245 56.069 56.287 0.045 0.000 0.953 173 K CB 0.291 32.787 32.500 -0.006 0.000 0.997 173 K HN 0.443 nan 8.250 nan 0.000 0.477 174 L N 3.513 124.820 121.223 0.139 0.000 2.562 174 L HA 0.291 4.631 4.340 0.000 0.000 0.266 174 L C -1.407 175.626 176.870 0.270 0.000 0.949 174 L CA -0.052 54.863 54.840 0.125 0.000 0.879 174 L CB 1.872 43.958 42.059 0.045 0.000 1.278 174 L HN 0.630 nan 8.230 nan 0.000 0.404 175 S N 5.033 120.816 115.700 0.138 0.000 2.503 175 S HA 0.887 5.357 4.470 0.000 0.000 0.301 175 S C -0.816 173.805 174.600 0.034 0.000 1.087 175 S CA -0.835 57.448 58.200 0.138 0.000 1.042 175 S CB 1.639 64.944 63.200 0.175 0.000 1.043 175 S HN 0.603 nan 8.310 nan 0.000 0.489 176 L N 3.589 124.736 121.223 -0.126 0.000 2.334 176 L HA 0.632 4.972 4.340 0.000 0.000 0.276 176 L C -0.152 176.440 176.870 -0.462 0.000 1.014 176 L CA -0.759 53.997 54.840 -0.140 0.000 0.815 176 L CB 1.407 43.487 42.059 0.034 0.000 1.268 176 L HN 0.752 nan 8.230 nan 0.000 0.428 177 H N 1.194 120.195 119.070 -0.114 0.000 2.928 177 H HA 0.590 5.147 4.556 0.001 0.000 0.371 177 H C -0.562 174.498 175.328 -0.447 0.000 1.186 177 H CA -0.889 54.995 56.048 -0.274 0.000 1.134 177 H CB 2.689 32.135 29.762 -0.526 0.000 1.824 177 H HN 0.722 nan 8.280 nan 0.000 0.554 178 G N 1.469 110.125 108.800 -0.240 0.000 2.753 178 G HA2 0.380 4.340 3.960 0.000 0.000 0.282 178 G HA3 0.380 4.340 3.960 0.000 0.000 0.282 178 G C -1.652 173.309 174.900 0.102 0.000 1.512 178 G CA -0.442 44.569 45.100 -0.148 0.000 1.076 178 G HN 0.285 nan 8.290 nan 0.000 0.545 179 W N 1.316 122.629 121.300 0.021 0.000 2.820 179 W HA 0.711 5.371 4.660 0.001 0.000 0.350 179 W C -0.734 175.828 176.519 0.071 0.000 1.116 179 W CA -1.323 56.052 57.345 0.050 0.000 1.146 179 W CB 2.046 31.538 29.460 0.052 0.000 1.433 179 W HN 0.288 nan 8.180 nan 0.000 0.561 180 V N 2.396 122.523 119.914 0.355 0.000 2.487 180 V HA 0.283 4.403 4.120 0.000 0.000 0.298 180 V C -0.780 175.513 176.094 0.332 0.000 1.028 180 V CA -1.041 61.428 62.300 0.281 0.000 0.860 180 V CB 1.591 33.512 31.823 0.163 0.000 0.991 180 V HN 0.364 nan 8.190 nan 0.000 0.427 181 F N 4.159 124.261 119.950 0.254 0.000 2.438 181 F HA 0.456 4.984 4.527 0.000 0.000 0.356 181 F C 0.240 176.152 175.800 0.186 0.000 1.099 181 F CA 0.025 58.166 58.000 0.236 0.000 1.185 181 F CB 0.849 40.008 39.000 0.266 0.000 1.115 181 F HN 0.504 nan 8.300 nan 0.000 0.526 182 D N 5.962 125.981 120.400 -0.635 0.000 2.460 182 D HA 0.161 4.801 4.640 0.000 0.000 0.232 182 D C 1.028 176.789 176.300 -0.897 0.000 1.079 182 D CA -0.373 53.307 54.000 -0.534 0.000 0.864 182 D CB 1.450 42.103 40.800 -0.244 0.000 1.048 182 D HN 0.404 nan 8.370 nan 0.000 0.523 183 V N 2.950 122.455 119.914 -0.683 0.000 2.453 183 V HA -0.257 3.863 4.120 0.000 0.000 0.252 183 V C 1.817 177.751 176.094 -0.268 0.000 1.068 183 V CA 1.344 63.411 62.300 -0.387 0.000 1.070 183 V CB -0.801 30.992 31.823 -0.049 0.000 0.664 183 V HN 0.381 nan 8.190 nan 0.000 0.461 184 N N 1.370 119.925 118.700 -0.242 0.000 2.364 184 N HA -0.106 4.634 4.740 0.000 0.000 0.183 184 N C 1.046 176.408 175.510 -0.247 0.000 1.022 184 N CA 1.473 54.412 53.050 -0.185 0.000 0.883 184 N CB -0.183 38.223 38.487 -0.135 0.000 0.965 184 N HN 0.927 nan 8.380 nan 0.000 0.438 185 D N -3.879 116.294 120.400 -0.377 0.000 2.516 185 D HA 0.215 4.855 4.640 0.000 0.000 0.241 185 D C 1.042 176.878 176.300 -0.774 0.000 1.246 185 D CA 0.327 53.964 54.000 -0.605 0.000 0.808 185 D CB -0.365 39.983 40.800 -0.753 0.000 1.147 185 D HN 0.028 nan 8.370 nan 0.000 0.527 186 G N 0.156 108.677 108.800 -0.464 0.000 2.189 186 G HA2 -0.297 3.664 3.960 0.000 0.000 0.267 186 G HA3 -0.297 3.664 3.960 0.000 0.000 0.267 186 G C 0.025 174.987 174.900 0.104 0.000 0.975 186 G CA 0.247 45.255 45.100 -0.153 0.000 0.644 186 G HN 0.423 nan 8.290 nan 0.000 0.537 187 F N 0.131 120.040 119.950 -0.068 0.000 2.385 187 F HA 0.573 5.100 4.527 0.001 0.000 0.336 187 F C 1.118 176.949 175.800 0.051 0.000 1.100 187 F CA -1.219 56.782 58.000 0.001 0.000 1.116 187 F CB 1.002 39.974 39.000 -0.046 0.000 1.166 187 F HN -0.146 nan 8.300 nan 0.000 0.511 188 L N 3.940 125.343 121.223 0.299 0.000 2.281 188 L HA 0.353 4.693 4.340 0.000 0.000 0.285 188 L C -0.622 176.247 176.870 -0.002 0.000 1.074 188 L CA -0.594 54.357 54.840 0.186 0.000 0.817 188 L CB 1.093 43.168 42.059 0.027 0.000 1.168 188 L HN 0.323 nan 8.230 nan 0.000 0.434 189 V N 2.573 122.523 119.914 0.060 0.000 2.417 189 V HA 0.198 4.319 4.120 0.000 0.000 0.291 189 V C -0.116 176.010 176.094 0.053 0.000 1.024 189 V CA -0.799 61.511 62.300 0.016 0.000 0.861 189 V CB 1.828 33.686 31.823 0.059 0.000 0.985 189 V HN 0.587 nan 8.190 nan 0.000 0.436 190 D N 3.509 123.908 120.400 -0.002 0.000 2.390 190 D HA 0.118 4.759 4.640 0.000 0.000 0.249 190 D C 0.739 177.139 176.300 0.166 0.000 1.144 190 D CA 0.083 54.180 54.000 0.162 0.000 0.880 190 D CB 1.462 42.329 40.800 0.112 0.000 1.182 190 D HN 0.436 nan 8.370 nan 0.000 0.451 191 Q N 2.228 122.162 119.800 0.223 0.000 2.356 191 Q HA 0.190 4.530 4.340 0.000 0.000 0.205 191 Q C 1.343 177.401 176.000 0.097 0.000 0.901 191 Q CA 0.648 56.528 55.803 0.129 0.000 0.938 191 Q CB 0.957 29.767 28.738 0.120 0.000 1.081 191 Q HN 0.830 nan 8.270 nan 0.000 0.517 192 G N 0.038 108.917 108.800 0.132 0.000 2.232 192 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 192 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 192 G C 0.169 175.123 174.900 0.091 0.000 0.996 192 G CA 0.130 45.286 45.100 0.092 0.000 0.626 192 G HN 0.196 nan 8.290 nan 0.000 0.509 193 V N 2.606 122.584 119.914 0.108 0.000 2.389 193 V HA 0.695 4.815 4.120 0.000 0.000 0.264 193 V C 0.425 176.581 176.094 0.103 0.000 1.049 193 V CA 0.208 62.577 62.300 0.115 0.000 0.932 193 V CB 1.365 33.282 31.823 0.158 0.000 1.011 193 V HN 0.400 nan 8.190 nan 0.000 0.475 194 M N 5.086 124.732 119.600 0.076 0.000 2.165 194 M HA 0.684 5.164 4.480 0.000 0.000 0.283 194 M C -0.814 175.484 176.300 -0.002 0.000 0.978 194 M CA -0.363 54.950 55.300 0.021 0.000 0.948 194 M CB 1.763 34.407 32.600 0.073 0.000 1.599 194 M HN 0.673 nan 8.290 nan 0.000 0.450 195 A N 3.017 125.828 122.820 -0.014 0.000 2.343 195 A HA 0.743 5.063 4.320 0.000 0.000 0.316 195 A C 0.435 178.015 177.584 -0.007 0.000 1.104 195 A CA -0.339 51.698 52.037 -0.000 0.000 0.768 195 A CB 0.714 19.802 19.000 0.147 0.000 1.213 195 A HN 0.847 nan 8.150 nan 0.000 0.456 196 T N -1.827 112.597 114.554 -0.216 0.000 3.091 196 T HA 0.488 4.839 4.350 0.000 0.000 0.277 196 T C 0.276 174.361 174.700 -1.024 0.000 0.996 196 T CA 0.524 62.461 62.100 -0.272 0.000 0.897 196 T CB -0.779 68.004 68.868 -0.141 0.000 1.109 196 T HN 1.770 nan 8.240 nan 0.000 0.534 197 S N -0.844 113.938 115.700 -1.528 0.000 2.611 197 S HA 0.555 5.025 4.470 0.000 0.000 0.270 197 S C 0.216 174.047 174.600 -1.282 0.000 1.131 197 S CA -0.985 56.180 58.200 -1.724 0.000 0.826 197 S CB 1.735 64.496 63.200 -0.731 0.000 1.095 197 S HN -0.087 nan 8.310 nan 0.000 0.461 198 R N 1.037 121.132 120.500 -0.675 0.000 2.105 198 R HA -0.034 4.306 4.340 0.000 0.000 0.239 198 R C 1.918 178.158 176.300 -0.100 0.000 1.135 198 R CA 2.278 58.300 56.100 -0.131 0.000 0.967 198 R CB -1.025 29.308 30.300 0.056 0.000 0.861 198 R HN 0.939 nan 8.270 nan 0.000 0.442 199 E N -0.785 119.326 120.200 -0.149 0.000 2.112 199 E HA -0.104 4.246 4.350 0.000 0.000 0.190 199 E C 1.425 177.977 176.600 -0.081 0.000 0.979 199 E CA 1.555 57.906 56.400 -0.081 0.000 0.814 199 E CB 0.065 29.717 29.700 -0.079 0.000 0.762 199 E HN 0.476 nan 8.360 nan 0.000 0.460 200 T N 0.015 114.477 114.554 -0.152 0.000 2.833 200 T HA -0.183 4.167 4.350 0.000 0.000 0.269 200 T C 1.888 176.563 174.700 -0.041 0.000 1.054 200 T CA 0.979 63.013 62.100 -0.109 0.000 1.135 200 T CB -0.308 68.465 68.868 -0.158 0.000 0.869 200 T HN 0.115 nan 8.240 nan 0.000 0.466 201 L N 1.282 122.481 121.223 -0.039 0.000 1.994 201 L HA -0.018 4.322 4.340 0.000 0.000 0.208 201 L C 2.594 179.573 176.870 0.181 0.000 1.071 201 L CA 1.856 56.768 54.840 0.119 0.000 0.745 201 L CB -0.804 41.380 42.059 0.210 0.000 0.892 201 L HN 0.084 nan 8.230 nan 0.000 0.431 202 E N -0.161 120.133 120.200 0.157 0.000 2.031 202 E HA -0.186 4.164 4.350 0.000 0.000 0.193 202 E C 2.310 178.973 176.600 0.106 0.000 0.994 202 E CA 1.381 57.879 56.400 0.164 0.000 0.800 202 E CB -0.319 29.460 29.700 0.132 0.000 0.752 202 E HN 0.411 nan 8.360 nan 0.000 0.447 203 I N 0.798 121.402 120.570 0.057 0.000 2.179 203 I HA -0.223 3.947 4.170 0.000 0.000 0.242 203 I C 2.584 178.714 176.117 0.022 0.000 1.088 203 I CA 1.066 62.382 61.300 0.026 0.000 1.357 203 I CB -1.340 36.664 38.000 0.006 0.000 1.051 203 I HN 0.043 nan 8.210 nan 0.000 0.409 204 S N -0.139 115.585 115.700 0.039 0.000 2.356 204 S HA -0.258 4.213 4.470 0.000 0.000 0.223 204 S C 2.213 176.839 174.600 0.042 0.000 1.032 204 S CA 1.473 59.697 58.200 0.041 0.000 1.005 204 S CB -0.498 62.737 63.200 0.058 0.000 0.867 204 S HN 0.463 nan 8.310 nan 0.000 0.449 205 Y N 2.416 122.677 120.300 -0.066 0.000 2.114 205 Y HA -0.069 4.481 4.550 0.000 0.000 0.284 205 Y C 2.521 178.336 175.900 -0.142 0.000 1.143 205 Y CA 2.246 60.260 58.100 -0.142 0.000 1.135 205 Y CB -0.750 37.499 38.460 -0.352 0.000 0.980 205 Y HN 0.175 nan 8.280 nan 0.000 0.499 206 R N 0.385 120.747 120.500 -0.229 0.000 2.096 206 R HA -0.241 4.099 4.340 0.000 0.000 0.240 206 R C 1.855 178.028 176.300 -0.212 0.000 1.139 206 R CA 2.206 58.153 56.100 -0.255 0.000 0.952 206 R CB -0.475 29.788 30.300 -0.062 0.000 0.854 206 R HN 0.404 nan 8.270 nan 0.000 0.436 207 N N 0.413 119.039 118.700 -0.123 0.000 2.166 207 N HA -0.142 4.598 4.740 0.000 0.000 0.186 207 N C 1.571 177.015 175.510 -0.110 0.000 1.019 207 N CA 1.588 54.584 53.050 -0.089 0.000 0.856 207 N CB -0.455 38.005 38.487 -0.046 0.000 0.993 207 N HN 0.371 nan 8.380 nan 0.000 0.426 208 A N 1.173 123.909 122.820 -0.139 0.000 1.877 208 A HA -0.082 4.238 4.320 0.000 0.000 0.216 208 A C 2.034 179.504 177.584 -0.190 0.000 1.186 208 A CA 0.961 52.918 52.037 -0.133 0.000 0.620 208 A CB -0.454 18.485 19.000 -0.102 0.000 0.822 208 A HN 0.120 nan 8.150 nan 0.000 0.443 209 I N 0.077 120.456 120.570 -0.319 0.000 2.286 209 I HA -0.207 3.963 4.170 0.000 0.000 0.248 209 I C 2.863 178.883 176.117 -0.161 0.000 1.115 209 I CA 1.328 62.456 61.300 -0.286 0.000 1.392 209 I CB -1.633 36.137 38.000 -0.384 0.000 1.065 209 I HN 0.362 nan 8.210 nan 0.000 0.418 210 A N 0.709 123.443 122.820 -0.144 0.000 1.972 210 A HA -0.217 4.103 4.320 0.000 0.000 0.219 210 A C 2.561 180.105 177.584 -0.067 0.000 1.169 210 A CA 1.634 53.620 52.037 -0.087 0.000 0.635 210 A CB -0.570 18.384 19.000 -0.076 0.000 0.810 210 A HN 0.385 nan 8.150 nan 0.000 0.446 211 R N -1.014 119.443 120.500 -0.073 0.000 2.062 211 R HA -0.016 4.324 4.340 0.000 0.000 0.226 211 R C 1.651 177.920 176.300 -0.052 0.000 1.125 211 R CA 1.020 57.089 56.100 -0.053 0.000 0.966 211 R CB -0.312 29.961 30.300 -0.046 0.000 0.861 211 R HN 0.334 nan 8.270 nan 0.000 0.433 212 L N 0.992 122.172 121.223 -0.071 0.000 2.187 212 L HA -0.063 4.277 4.340 0.000 0.000 0.213 212 L C 1.997 178.831 176.870 -0.060 0.000 1.100 212 L CA 1.570 56.366 54.840 -0.074 0.000 0.765 212 L CB -0.676 41.315 42.059 -0.113 0.000 0.904 212 L HN 0.148 nan 8.230 nan 0.000 0.437 213 S N -0.483 115.186 115.700 -0.052 0.000 2.561 213 S HA 0.155 4.625 4.470 0.000 0.000 0.225 213 S C 0.937 175.529 174.600 -0.013 0.000 0.977 213 S CA -0.093 58.093 58.200 -0.023 0.000 0.926 213 S CB -0.336 62.858 63.200 -0.010 0.000 0.769 213 S HN 0.400 nan 8.310 nan 0.000 0.533 214 I N 1.031 121.589 120.570 -0.021 0.000 2.337 214 I HA 0.394 4.564 4.170 0.000 0.000 0.291 214 I C -0.503 175.604 176.117 -0.016 0.000 1.046 214 I CA -0.403 60.888 61.300 -0.015 0.000 1.324 214 I CB 0.220 38.211 38.000 -0.015 0.000 1.409 214 I HN -0.075 nan 8.210 nan 0.000 0.494 215 L N 5.012 126.228 121.223 -0.011 0.000 2.360 215 L HA 0.387 4.728 4.340 0.000 0.000 0.271 215 L C -0.015 176.848 176.870 -0.012 0.000 1.057 215 L CA -0.865 53.967 54.840 -0.014 0.000 0.803 215 L CB 1.144 43.196 42.059 -0.012 0.000 1.207 215 L HN 0.559 nan 8.230 nan 0.000 0.445 216 D N 2.011 122.403 120.400 -0.014 0.000 2.417 216 D HA -0.021 4.620 4.640 0.000 0.000 0.250 216 D C 0.906 177.200 176.300 -0.010 0.000 1.166 216 D CA -0.119 53.874 54.000 -0.012 0.000 0.881 216 D CB 1.045 41.837 40.800 -0.013 0.000 1.164 216 D HN 0.432 nan 8.370 nan 0.000 0.467 217 E N 1.819 122.015 120.200 -0.008 0.000 2.147 217 E HA -0.231 4.119 4.350 0.000 0.000 0.199 217 E C 1.534 178.130 176.600 -0.007 0.000 1.005 217 E CA 1.031 57.427 56.400 -0.006 0.000 0.810 217 E CB 0.071 29.768 29.700 -0.005 0.000 0.736 217 E HN 0.670 nan 8.360 nan 0.000 0.460 218 E N 0.335 120.530 120.200 -0.007 0.000 2.516 218 E HA -0.120 4.230 4.350 0.000 0.000 0.199 218 E C 0.343 176.939 176.600 -0.008 0.000 1.069 218 E CA 0.602 56.998 56.400 -0.007 0.000 0.876 218 E CB -0.415 29.281 29.700 -0.007 0.000 0.843 218 E HN 0.348 nan 8.360 nan 0.000 0.530 219 N N 0.137 118.831 118.700 -0.010 0.000 2.170 219 N HA 0.274 5.015 4.740 0.000 0.000 0.222 219 N C 0.036 175.539 175.510 -0.011 0.000 1.218 219 N CA -0.316 52.727 53.050 -0.011 0.000 0.889 219 N CB 0.858 39.336 38.487 -0.016 0.000 1.083 219 N HN 0.038 nan 8.380 nan 0.000 0.520 220 I N 0.791 121.355 120.570 -0.010 0.000 3.078 220 I HA 0.230 4.400 4.170 0.000 0.000 0.318 220 I C 0.033 176.144 176.117 -0.011 0.000 1.016 220 I CA -0.764 60.530 61.300 -0.011 0.000 1.130 220 I CB 0.959 38.954 38.000 -0.008 0.000 1.397 220 I HN 0.001 nan 8.210 nan 0.000 0.570 221 L N 0.000 121.214 121.223 -0.015 0.000 2.949 221 L HA 0.000 4.340 4.340 0.000 0.000 0.249 221 L CA 0.000 54.833 54.840 -0.013 0.000 0.813 221 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502