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 2h8f_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.208 58.200 0.014 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 L N 3.113 124.357 121.223 0.035 0.000 2.276 2 L HA 0.596 4.928 4.340 -0.012 0.000 0.286 2 L C 0.988 177.877 176.870 0.031 0.000 1.061 2 L CA -0.548 54.320 54.840 0.047 0.000 0.807 2 L CB 1.602 43.707 42.059 0.076 0.000 1.177 2 L HN 0.946 nan 8.230 nan 0.000 0.429 3 S N 0.486 116.201 115.700 0.025 0.000 2.645 3 S HA 0.150 4.613 4.470 -0.012 0.000 0.266 3 S C 0.645 175.253 174.600 0.013 0.000 1.258 3 S CA -0.780 57.429 58.200 0.016 0.000 0.990 3 S CB 1.161 64.368 63.200 0.012 0.000 0.967 3 S HN 0.597 nan 8.310 nan 0.000 0.556 4 D N 0.625 121.030 120.400 0.008 0.000 2.149 4 D HA -0.138 4.495 4.640 -0.012 0.000 0.198 4 D C 1.714 178.015 176.300 0.002 0.000 0.990 4 D CA 1.329 55.332 54.000 0.004 0.000 0.839 4 D CB -0.259 40.543 40.800 0.003 0.000 0.948 4 D HN 0.724 nan 8.370 nan 0.000 0.460 5 K N 0.855 121.257 120.400 0.003 0.000 2.032 5 K HA -0.172 4.141 4.320 -0.012 0.000 0.209 5 K C 1.411 178.012 176.600 0.001 0.000 1.048 5 K CA 1.465 57.753 56.287 0.001 0.000 0.927 5 K CB 0.118 32.618 32.500 0.002 0.000 0.712 5 K HN -0.063 nan 8.250 nan 0.000 0.441 6 D N 0.798 121.203 120.400 0.009 0.000 2.117 6 D HA -0.141 4.491 4.640 -0.012 0.000 0.197 6 D C 1.836 178.133 176.300 -0.005 0.000 0.987 6 D CA 1.275 55.284 54.000 0.015 0.000 0.829 6 D CB 0.002 40.824 40.800 0.038 0.000 0.961 6 D HN 0.331 nan 8.370 nan 0.000 0.460 7 K N 0.791 121.188 120.400 -0.005 0.000 2.057 7 K HA -0.022 4.291 4.320 -0.012 0.000 0.206 7 K C 2.195 178.768 176.600 -0.045 0.000 1.050 7 K CA 1.013 57.283 56.287 -0.028 0.000 0.935 7 K CB -0.047 32.448 32.500 -0.009 0.000 0.715 7 K HN 0.005 nan 8.250 nan 0.000 0.439 8 A N 1.652 124.457 122.820 -0.024 0.000 1.933 8 A HA -0.103 4.209 4.320 -0.012 0.000 0.218 8 A C 2.386 179.954 177.584 -0.026 0.000 1.175 8 A CA 1.777 53.800 52.037 -0.023 0.000 0.628 8 A CB -0.630 18.363 19.000 -0.012 0.000 0.814 8 A HN 0.326 nan 8.150 nan 0.000 0.444 9 A N -0.588 122.218 122.820 -0.024 0.000 1.902 9 A HA 0.019 4.332 4.320 -0.012 0.000 0.217 9 A C 2.222 179.786 177.584 -0.034 0.000 1.181 9 A CA 1.749 53.776 52.037 -0.017 0.000 0.623 9 A CB -0.848 18.150 19.000 -0.003 0.000 0.818 9 A HN 0.368 nan 8.150 nan 0.000 0.443 10 V N 0.061 119.919 119.914 -0.093 0.000 2.307 10 V HA -0.256 3.857 4.120 -0.012 0.000 0.245 10 V C 2.625 178.637 176.094 -0.137 0.000 1.045 10 V CA 2.167 64.348 62.300 -0.198 0.000 1.024 10 V CB -0.824 30.703 31.823 -0.493 0.000 0.651 10 V HN 0.524 nan 8.190 nan 0.000 0.449 11 R N 0.253 120.689 120.500 -0.106 0.000 2.091 11 R HA -0.155 4.178 4.340 -0.012 0.000 0.238 11 R C 2.422 178.730 176.300 0.013 0.000 1.136 11 R CA 1.575 57.657 56.100 -0.030 0.000 0.959 11 R CB -0.628 29.654 30.300 -0.030 0.000 0.856 11 R HN 0.540 nan 8.270 nan 0.000 0.437 12 A N 1.113 123.929 122.820 -0.007 0.000 1.930 12 A HA -0.136 4.177 4.320 -0.012 0.000 0.217 12 A C 2.092 179.668 177.584 -0.012 0.000 1.175 12 A CA 0.954 52.986 52.037 -0.008 0.000 0.627 12 A CB -0.380 18.614 19.000 -0.009 0.000 0.815 12 A HN 0.229 nan 8.150 nan 0.000 0.443 13 L N -1.256 119.970 121.223 0.005 0.000 2.027 13 L HA -0.095 4.238 4.340 -0.012 0.000 0.206 13 L C 2.277 179.134 176.870 -0.022 0.000 1.074 13 L CA 1.834 56.673 54.840 -0.002 0.000 0.745 13 L CB -0.571 41.524 42.059 0.061 0.000 0.898 13 L HN 0.677 nan 8.230 nan 0.000 0.433 14 W N -0.519 120.683 121.300 -0.163 0.000 2.388 14 W HA -0.217 4.439 4.660 -0.007 0.000 0.294 14 W C 2.612 179.044 176.519 -0.145 0.000 1.212 14 W CA 1.369 58.614 57.345 -0.166 0.000 1.271 14 W CB -0.169 29.195 29.460 -0.160 0.000 1.126 14 W HN 0.394 nan 8.180 nan 0.000 0.535 15 S N 0.777 116.452 115.700 -0.041 0.000 2.370 15 S HA -0.230 4.233 4.470 -0.012 0.000 0.226 15 S C 1.770 176.238 174.600 -0.219 0.000 1.033 15 S CA 1.877 60.005 58.200 -0.120 0.000 1.011 15 S CB -0.212 62.959 63.200 -0.048 0.000 0.852 15 S HN 0.303 nan 8.310 nan 0.000 0.457 16 K N 0.511 120.772 120.400 -0.232 0.000 2.062 16 K HA 0.096 4.408 4.320 -0.012 0.000 0.205 16 K C 2.056 178.364 176.600 -0.486 0.000 1.051 16 K CA 1.590 57.713 56.287 -0.274 0.000 0.941 16 K CB -0.213 32.157 32.500 -0.216 0.000 0.719 16 K HN 0.703 nan 8.250 nan 0.000 0.440 17 I N -3.820 116.326 120.570 -0.707 0.000 4.070 17 I HA 0.254 4.417 4.170 -0.012 0.000 0.328 17 I C 1.774 177.326 176.117 -0.943 0.000 1.298 17 I CA 0.163 60.829 61.300 -1.056 0.000 1.173 17 I CB 0.197 37.476 38.000 -1.201 0.000 1.051 17 I HN -0.071 nan 8.210 nan 0.000 0.409 18 G N 3.064 111.145 108.800 -1.197 0.000 2.448 18 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.219 18 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.219 18 G C 1.626 176.109 174.900 -0.696 0.000 1.127 18 G CA 0.963 45.101 45.100 -1.604 0.000 0.766 18 G HN 0.647 nan 8.290 nan 0.000 0.552 19 K N 0.272 120.406 120.400 -0.445 0.000 2.280 19 K HA 0.058 4.370 4.320 -0.012 0.000 0.202 19 K C 1.651 178.167 176.600 -0.141 0.000 1.047 19 K CA 1.350 57.508 56.287 -0.214 0.000 0.942 19 K CB -0.109 32.307 32.500 -0.140 0.000 0.739 19 K HN 0.144 nan 8.250 nan 0.000 0.457 20 S N 0.675 116.286 115.700 -0.148 0.000 2.597 20 S HA 0.264 4.727 4.470 -0.012 0.000 0.224 20 S C 1.633 176.221 174.600 -0.019 0.000 0.955 20 S CA 0.111 58.304 58.200 -0.012 0.000 0.933 20 S CB 0.466 63.789 63.200 0.206 0.000 0.788 20 S HN 0.449 nan 8.310 nan 0.000 0.488 21 A N 2.788 125.558 122.820 -0.083 0.000 1.884 21 A HA -0.237 4.075 4.320 -0.012 0.000 0.219 21 A C 1.841 179.477 177.584 0.087 0.000 1.197 21 A CA 2.076 54.146 52.037 0.054 0.000 0.637 21 A CB -0.739 18.350 19.000 0.149 0.000 0.827 21 A HN 0.366 nan 8.150 nan 0.000 0.450 22 D N -0.167 120.266 120.400 0.055 0.000 2.104 22 D HA -0.084 4.549 4.640 -0.012 0.000 0.194 22 D C 2.246 178.566 176.300 0.034 0.000 0.994 22 D CA 1.778 55.804 54.000 0.045 0.000 0.830 22 D CB -0.563 40.254 40.800 0.028 0.000 0.959 22 D HN 0.455 nan 8.370 nan 0.000 0.452 23 A N 0.543 123.379 122.820 0.027 0.000 1.902 23 A HA -0.136 4.177 4.320 -0.012 0.000 0.217 23 A C 2.394 179.996 177.584 0.030 0.000 1.181 23 A CA 0.931 52.979 52.037 0.019 0.000 0.623 23 A CB -0.780 18.225 19.000 0.009 0.000 0.818 23 A HN 0.208 nan 8.150 nan 0.000 0.443 24 I N -0.167 120.436 120.570 0.057 0.000 2.151 24 I HA -0.286 3.877 4.170 -0.012 0.000 0.243 24 I C 2.675 178.823 176.117 0.052 0.000 1.080 24 I CA 1.336 62.676 61.300 0.067 0.000 1.339 24 I CB -0.602 37.465 38.000 0.113 0.000 1.039 24 I HN 0.412 nan 8.210 nan 0.000 0.409 25 G N 0.420 109.254 108.800 0.055 0.000 2.404 25 G HA2 -0.302 3.651 3.960 -0.012 0.000 0.215 25 G HA3 -0.302 3.651 3.960 -0.012 0.000 0.215 25 G C 1.446 176.357 174.900 0.019 0.000 1.174 25 G CA 0.939 46.059 45.100 0.034 0.000 0.780 25 G HN 0.460 nan 8.290 nan 0.000 0.537 26 N N 0.538 119.249 118.700 0.020 0.000 2.120 26 N HA -0.161 4.572 4.740 -0.012 0.000 0.188 26 N C 1.770 177.292 175.510 0.019 0.000 1.024 26 N CA 1.498 54.559 53.050 0.018 0.000 0.852 26 N CB -0.256 38.237 38.487 0.010 0.000 1.003 26 N HN 0.148 nan 8.380 nan 0.000 0.424 27 D N 0.514 120.923 120.400 0.014 0.000 2.117 27 D HA -0.070 4.563 4.640 -0.012 0.000 0.197 27 D C 1.807 178.119 176.300 0.020 0.000 0.987 27 D CA 1.237 55.243 54.000 0.009 0.000 0.829 27 D CB -0.194 40.604 40.800 -0.004 0.000 0.961 27 D HN 0.420 nan 8.370 nan 0.000 0.460 28 A N 0.290 123.124 122.820 0.023 0.000 1.897 28 A HA -0.049 4.264 4.320 -0.012 0.000 0.215 28 A C 2.572 180.187 177.584 0.053 0.000 1.181 28 A CA 0.815 52.871 52.037 0.031 0.000 0.620 28 A CB -0.755 18.261 19.000 0.027 0.000 0.821 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 L N -0.366 120.887 121.223 0.050 0.000 2.141 29 L HA -0.146 4.187 4.340 -0.012 0.000 0.209 29 L C 2.816 179.723 176.870 0.062 0.000 1.094 29 L CA 1.252 56.131 54.840 0.065 0.000 0.763 29 L CB -0.385 41.714 42.059 0.065 0.000 0.908 29 L HN 0.308 nan 8.230 nan 0.000 0.437 30 S N -0.239 115.492 115.700 0.051 0.000 2.359 30 S HA -0.187 4.276 4.470 -0.012 0.000 0.224 30 S C 2.064 176.706 174.600 0.069 0.000 1.035 30 S CA 1.321 59.551 58.200 0.049 0.000 1.018 30 S CB -0.197 63.022 63.200 0.033 0.000 0.876 30 S HN 0.382 nan 8.310 nan 0.000 0.448 31 R N 0.578 121.124 120.500 0.077 0.000 2.092 31 R HA 0.031 4.364 4.340 -0.012 0.000 0.231 31 R C 2.509 178.924 176.300 0.193 0.000 1.119 31 R CA 1.329 57.494 56.100 0.109 0.000 0.970 31 R CB -0.349 30.009 30.300 0.097 0.000 0.864 31 R HN 0.429 nan 8.270 nan 0.000 0.440 32 M N 1.322 121.041 119.600 0.198 0.000 2.086 32 M HA -0.144 4.329 4.480 -0.012 0.000 0.261 32 M C 2.188 178.654 176.300 0.277 0.000 1.067 32 M CA 1.829 57.297 55.300 0.280 0.000 1.116 32 M CB -0.113 32.587 32.600 0.166 0.000 1.348 32 M HN 0.205 nan 8.290 nan 0.000 0.407 33 I N -2.436 118.236 120.570 0.171 0.000 2.676 33 I HA -0.084 4.079 4.170 -0.012 0.000 0.259 33 I C 1.718 177.911 176.117 0.126 0.000 1.194 33 I CA 0.612 62.002 61.300 0.149 0.000 1.473 33 I CB -0.517 37.536 38.000 0.089 0.000 1.096 33 I HN 0.077 nan 8.210 nan 0.000 0.443 34 V N 0.862 120.839 119.914 0.105 0.000 2.379 34 V HA -0.081 4.032 4.120 -0.012 0.000 0.243 34 V C 2.459 178.569 176.094 0.027 0.000 1.035 34 V CA 1.357 63.693 62.300 0.060 0.000 1.035 34 V CB 0.387 32.236 31.823 0.044 0.000 0.673 34 V HN 0.345 nan 8.190 nan 0.000 0.457 35 V N -1.597 118.329 119.914 0.020 0.000 2.878 35 V HA -0.005 4.108 4.120 -0.012 0.000 0.250 35 V C 0.611 176.474 176.094 -0.385 0.000 1.075 35 V CA 1.006 63.193 62.300 -0.189 0.000 1.096 35 V CB -0.420 31.256 31.823 -0.245 0.000 0.724 35 V HN 0.612 nan 8.190 nan 0.000 0.467 36 Y N 0.281 120.627 120.300 0.076 0.000 2.658 36 Y HA 0.375 4.920 4.550 -0.008 0.000 0.362 36 Y C -1.779 174.170 175.900 0.081 0.000 1.017 36 Y CA -2.118 56.028 58.100 0.076 0.000 1.134 36 Y CB 0.730 39.244 38.460 0.090 0.000 1.144 36 Y HN 0.140 nan 8.280 nan 0.000 0.655 37 P HA -0.217 nan 4.420 nan 0.000 0.225 37 P C 1.266 178.642 177.300 0.128 0.000 1.148 37 P CA 1.213 64.387 63.100 0.124 0.000 0.779 37 P CB 0.400 32.142 31.700 0.070 0.000 0.780 38 Q N 0.650 120.529 119.800 0.130 0.000 2.291 38 Q HA -0.115 4.218 4.340 -0.012 0.000 0.206 38 Q C 1.431 177.507 176.000 0.126 0.000 0.976 38 Q CA 2.141 58.003 55.803 0.098 0.000 0.875 38 Q CB -2.073 26.716 28.738 0.085 0.000 0.927 38 Q HN 0.322 nan 8.270 nan 0.000 0.450 39 T N -1.525 113.155 114.554 0.210 0.000 3.051 39 T HA 0.013 4.356 4.350 -0.012 0.000 0.269 39 T C 1.530 176.453 174.700 0.372 0.000 1.127 39 T CA 0.791 63.076 62.100 0.307 0.000 1.107 39 T CB -0.040 69.020 68.868 0.320 0.000 0.898 39 T HN 0.348 nan 8.240 nan 0.000 0.517 40 K N 1.337 121.896 120.400 0.266 0.000 2.362 40 K HA -0.053 4.260 4.320 -0.012 0.000 0.200 40 K C 2.644 179.338 176.600 0.156 0.000 1.046 40 K CA 1.435 57.898 56.287 0.294 0.000 0.952 40 K CB -0.461 32.144 32.500 0.175 0.000 0.753 40 K HN 0.686 nan 8.250 nan 0.000 0.466 41 T N -1.197 113.346 114.554 -0.019 0.000 2.778 41 T HA -0.218 4.125 4.350 -0.012 0.000 0.269 41 T C 1.629 176.068 174.700 -0.436 0.000 1.050 41 T CA 1.151 63.103 62.100 -0.247 0.000 1.137 41 T CB -0.469 68.169 68.868 -0.383 0.000 0.860 41 T HN 0.195 nan 8.240 nan 0.000 0.468 42 Y N 0.388 120.518 120.300 -0.284 0.000 2.561 42 Y HA 0.317 4.861 4.550 -0.010 0.000 0.291 42 Y C 0.992 176.343 175.900 -0.914 0.000 1.141 42 Y CA -0.288 57.422 58.100 -0.650 0.000 1.303 42 Y CB -0.301 37.661 38.460 -0.829 0.000 1.015 42 Y HN 0.291 nan 8.280 nan 0.000 0.547 43 F N -1.568 118.284 119.950 -0.163 0.000 2.772 43 F HA 0.176 4.695 4.527 -0.013 0.000 0.302 43 F C 1.762 177.463 175.800 -0.166 0.000 1.136 43 F CA -0.308 57.457 58.000 -0.393 0.000 1.322 43 F CB -0.299 38.357 39.000 -0.574 0.000 0.967 43 F HN -0.079 nan 8.300 nan 0.000 0.513 44 S N -1.125 114.595 115.700 0.033 0.000 2.474 44 S HA -0.236 4.227 4.470 -0.012 0.000 0.235 44 S C 1.605 176.263 174.600 0.097 0.000 0.997 44 S CA 1.404 59.626 58.200 0.037 0.000 0.949 44 S CB -1.158 62.017 63.200 -0.042 0.000 0.766 44 S HN 0.739 nan 8.310 nan 0.000 0.517 45 H N -2.239 116.758 119.070 -0.123 0.000 2.547 45 H HA 0.249 4.798 4.556 -0.012 0.000 0.272 45 H C -0.196 175.218 175.328 0.144 0.000 0.989 45 H CA -0.409 55.619 56.048 -0.033 0.000 1.214 45 H CB -0.126 29.584 29.762 -0.086 0.000 1.389 45 H HN 0.358 nan 8.280 nan 0.000 0.577 46 W N 2.341 123.451 121.300 -0.316 0.000 2.469 46 W HA 0.278 4.932 4.660 -0.011 0.000 0.320 46 W C -1.795 174.670 176.519 -0.090 0.000 1.086 46 W CA -3.284 53.862 57.345 -0.332 0.000 1.211 46 W CB 1.061 30.260 29.460 -0.434 0.000 1.298 46 W HN 0.019 nan 8.180 nan 0.000 0.525 47 P HA -0.041 nan 4.420 nan 0.000 0.239 47 P C 0.175 177.556 177.300 0.135 0.000 1.188 47 P CA 0.851 64.029 63.100 0.130 0.000 0.794 47 P CB 0.423 32.178 31.700 0.092 0.000 0.937 48 D N 0.422 120.922 120.400 0.166 0.000 3.133 48 D HA 0.089 4.721 4.640 -0.012 0.000 0.288 48 D C 0.035 176.433 176.300 0.164 0.000 1.346 48 D CA -0.898 53.175 54.000 0.121 0.000 0.934 48 D CB -0.323 40.518 40.800 0.069 0.000 1.042 48 D HN -0.123 nan 8.370 nan 0.000 0.506 49 V N 1.362 121.392 119.914 0.193 0.000 2.008 49 V HA 0.217 4.330 4.120 -0.012 0.000 0.262 49 V C 0.358 176.520 176.094 0.113 0.000 1.580 49 V CA 0.131 62.547 62.300 0.193 0.000 1.515 49 V CB -0.908 31.036 31.823 0.202 0.000 1.474 49 V HN 0.524 nan 8.190 nan 0.000 0.504 50 T N 1.036 115.641 114.554 0.085 0.000 2.893 50 T HA 0.554 4.896 4.350 -0.012 0.000 0.293 50 T C -3.142 171.583 174.700 0.042 0.000 1.027 50 T CA -2.515 59.618 62.100 0.055 0.000 0.988 50 T CB 2.232 71.124 68.868 0.041 0.000 1.043 50 T HN 0.091 nan 8.240 nan 0.000 0.461 51 P HA 0.269 nan 4.420 nan 0.000 0.261 51 P C 1.201 178.510 177.300 0.015 0.000 1.183 51 P CA 1.146 64.262 63.100 0.027 0.000 0.761 51 P CB 0.074 31.788 31.700 0.024 0.000 0.785 52 G N 1.939 110.746 108.800 0.011 0.000 2.176 52 G HA2 -0.245 3.708 3.960 -0.012 0.000 0.253 52 G HA3 -0.245 3.708 3.960 -0.012 0.000 0.253 52 G C 0.387 175.277 174.900 -0.016 0.000 0.979 52 G CA 0.295 45.393 45.100 -0.003 0.000 0.641 52 G HN 0.840 nan 8.290 nan 0.000 0.530 53 S N 0.286 115.978 115.700 -0.013 0.000 2.614 53 S HA 0.606 5.069 4.470 -0.012 0.000 0.265 53 S C -0.559 173.989 174.600 -0.087 0.000 1.303 53 S CA -0.370 57.808 58.200 -0.037 0.000 1.000 53 S CB 2.057 65.252 63.200 -0.009 0.000 0.935 53 S HN -0.013 nan 8.310 nan 0.000 0.551 54 P HA -0.073 nan 4.420 nan 0.000 0.218 54 P C 0.868 177.972 177.300 -0.327 0.000 1.148 54 P CA 1.530 64.499 63.100 -0.218 0.000 0.822 54 P CB -0.160 31.378 31.700 -0.270 0.000 0.784 55 H N -1.474 117.345 119.070 -0.418 0.000 2.395 55 H HA -0.014 4.535 4.556 -0.012 0.000 0.299 55 H C 1.873 176.883 175.328 -0.529 0.000 1.070 55 H CA 0.658 56.218 56.048 -0.813 0.000 1.356 55 H CB -0.231 28.480 29.762 -1.751 0.000 1.401 55 H HN -0.041 nan 8.280 nan 0.000 0.524 56 I N 0.921 121.413 120.570 -0.129 0.000 2.252 56 I HA -0.205 3.958 4.170 -0.012 0.000 0.245 56 I C 2.096 178.242 176.117 0.048 0.000 1.102 56 I CA 1.383 62.721 61.300 0.064 0.000 1.385 56 I CB -0.745 37.290 38.000 0.058 0.000 1.064 56 I HN 0.183 nan 8.210 nan 0.000 0.414 57 K N 0.688 121.080 120.400 -0.013 0.000 2.057 57 K HA -0.101 4.212 4.320 -0.012 0.000 0.207 57 K C 2.237 178.842 176.600 0.008 0.000 1.049 57 K CA 1.540 57.823 56.287 -0.008 0.000 0.931 57 K CB -0.181 32.298 32.500 -0.034 0.000 0.714 57 K HN 0.287 nan 8.250 nan 0.000 0.440 58 A N 0.480 123.292 122.820 -0.014 0.000 1.883 58 A HA -0.254 4.059 4.320 -0.012 0.000 0.217 58 A C 1.991 179.652 177.584 0.128 0.000 1.186 58 A CA 2.142 54.193 52.037 0.023 0.000 0.624 58 A CB -0.861 18.118 19.000 -0.034 0.000 0.822 58 A HN 0.493 nan 8.150 nan 0.000 0.444 59 H N -0.505 118.622 119.070 0.094 0.000 2.462 59 H HA 0.090 4.638 4.556 -0.013 0.000 0.292 59 H C 2.013 177.453 175.328 0.186 0.000 1.049 59 H CA 1.441 57.627 56.048 0.229 0.000 1.334 59 H CB -0.553 29.479 29.762 0.450 0.000 1.404 59 H HN 0.311 nan 8.280 nan 0.000 0.544 60 G N 0.492 109.273 108.800 -0.031 0.000 2.408 60 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.217 60 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.217 60 G C 1.589 176.475 174.900 -0.024 0.000 1.150 60 G CA 0.561 45.617 45.100 -0.074 0.000 0.776 60 G HN 0.398 nan 8.290 nan 0.000 0.542 61 K N 0.581 120.993 120.400 0.020 0.000 2.074 61 K HA -0.116 4.197 4.320 -0.012 0.000 0.209 61 K C 2.510 179.144 176.600 0.056 0.000 1.048 61 K CA 1.486 57.801 56.287 0.047 0.000 0.926 61 K CB -0.133 32.399 32.500 0.054 0.000 0.713 61 K HN 0.250 nan 8.250 nan 0.000 0.444 62 K N 0.448 120.884 120.400 0.061 0.000 2.103 62 K HA -0.060 4.253 4.320 -0.012 0.000 0.204 62 K C 2.147 178.782 176.600 0.058 0.000 1.052 62 K CA 1.030 57.374 56.287 0.096 0.000 0.945 62 K CB -0.089 32.525 32.500 0.189 0.000 0.722 62 K HN -0.065 nan 8.250 nan 0.000 0.443 63 V N 1.713 121.610 119.914 -0.029 0.000 2.295 63 V HA -0.234 3.879 4.120 -0.012 0.000 0.246 63 V C 2.269 178.367 176.094 0.006 0.000 1.049 63 V CA 1.541 63.826 62.300 -0.025 0.000 1.024 63 V CB -0.321 31.438 31.823 -0.107 0.000 0.648 63 V HN 0.342 nan 8.190 nan 0.000 0.447 64 M N 0.348 119.972 119.600 0.039 0.000 2.394 64 M HA 0.028 4.501 4.480 -0.012 0.000 0.264 64 M C 2.277 178.645 176.300 0.112 0.000 1.073 64 M CA 1.511 56.873 55.300 0.102 0.000 1.111 64 M CB -1.745 30.977 32.600 0.204 0.000 1.401 64 M HN 0.436 nan 8.290 nan 0.000 0.448 65 G N 0.388 109.246 108.800 0.096 0.000 2.450 65 G HA2 -0.126 3.827 3.960 -0.012 0.000 0.220 65 G HA3 -0.126 3.827 3.960 -0.012 0.000 0.220 65 G C 1.586 176.503 174.900 0.028 0.000 1.130 65 G CA 1.040 46.191 45.100 0.085 0.000 0.760 65 G HN 0.539 nan 8.290 nan 0.000 0.557 66 G N 0.979 109.783 108.800 0.007 0.000 2.402 66 G HA2 -0.108 3.844 3.960 -0.012 0.000 0.216 66 G HA3 -0.108 3.844 3.960 -0.012 0.000 0.216 66 G C 1.642 176.481 174.900 -0.102 0.000 1.162 66 G CA 0.733 45.812 45.100 -0.035 0.000 0.777 66 G HN 0.297 nan 8.290 nan 0.000 0.539 67 I N 2.021 122.514 120.570 -0.129 0.000 2.179 67 I HA -0.134 4.029 4.170 -0.012 0.000 0.242 67 I C 3.276 179.136 176.117 -0.428 0.000 1.088 67 I CA 1.205 62.367 61.300 -0.231 0.000 1.357 67 I CB -1.357 36.507 38.000 -0.227 0.000 1.051 67 I HN 0.257 nan 8.210 nan 0.000 0.409 68 A N 0.846 123.408 122.820 -0.430 0.000 1.908 68 A HA -0.240 4.073 4.320 -0.012 0.000 0.218 68 A C 2.348 179.811 177.584 -0.202 0.000 1.181 68 A CA 1.708 53.502 52.037 -0.405 0.000 0.627 68 A CB -0.995 18.055 19.000 0.084 0.000 0.818 68 A HN 0.394 nan 8.150 nan 0.000 0.445 69 L N -0.190 120.973 121.223 -0.100 0.000 2.012 69 L HA -0.144 4.189 4.340 -0.012 0.000 0.210 69 L C 2.687 179.521 176.870 -0.060 0.000 1.073 69 L CA 2.441 57.249 54.840 -0.054 0.000 0.748 69 L CB -0.814 41.227 42.059 -0.030 0.000 0.891 69 L HN 0.352 nan 8.230 nan 0.000 0.431 70 A N -1.289 121.488 122.820 -0.072 0.000 1.902 70 A HA -0.138 4.174 4.320 -0.012 0.000 0.217 70 A C 2.260 179.922 177.584 0.130 0.000 1.181 70 A CA 1.919 53.955 52.037 -0.001 0.000 0.623 70 A CB -1.113 17.838 19.000 -0.081 0.000 0.818 70 A HN 0.328 nan 8.150 nan 0.000 0.443 71 V N 0.995 120.908 119.914 -0.001 0.000 2.287 71 V HA -0.264 3.849 4.120 -0.012 0.000 0.248 71 V C 3.004 179.047 176.094 -0.084 0.000 1.053 71 V CA 2.441 64.635 62.300 -0.178 0.000 1.027 71 V CB -1.004 30.519 31.823 -0.499 0.000 0.646 71 V HN 0.832 nan 8.190 nan 0.000 0.447 72 S N -0.415 115.245 115.700 -0.068 0.000 2.442 72 S HA -0.140 4.322 4.470 -0.012 0.000 0.236 72 S C 1.461 176.058 174.600 -0.004 0.000 1.007 72 S CA 0.949 59.136 58.200 -0.021 0.000 0.965 72 S CB -0.208 62.988 63.200 -0.006 0.000 0.773 72 S HN 0.523 nan 8.310 nan 0.000 0.504 73 K N 0.731 121.134 120.400 0.005 0.000 2.576 73 K HA 0.410 4.722 4.320 -0.012 0.000 0.209 73 K C 0.966 177.586 176.600 0.033 0.000 1.049 73 K CA -0.178 56.115 56.287 0.010 0.000 1.140 73 K CB -0.198 32.299 32.500 -0.004 0.000 0.871 73 K HN 0.462 nan 8.250 nan 0.000 0.479 74 I N 1.078 121.683 120.570 0.058 0.000 2.614 74 I HA -0.219 3.943 4.170 -0.012 0.000 0.258 74 I C 0.646 176.802 176.117 0.065 0.000 1.189 74 I CA 1.297 62.664 61.300 0.112 0.000 1.462 74 I CB 0.350 38.410 38.000 0.100 0.000 1.092 74 I HN 0.067 nan 8.210 nan 0.000 0.442 75 D N 0.501 120.921 120.400 0.032 0.000 2.347 75 D HA -0.064 4.569 4.640 -0.012 0.000 0.215 75 D C 0.178 176.486 176.300 0.014 0.000 0.976 75 D CA 0.891 54.904 54.000 0.021 0.000 0.884 75 D CB 0.043 40.851 40.800 0.012 0.000 0.915 75 D HN 0.329 nan 8.370 nan 0.000 0.526 76 D N -0.149 120.257 120.400 0.009 0.000 2.752 76 D HA 0.083 4.716 4.640 -0.012 0.000 0.242 76 D C 0.961 177.253 176.300 -0.013 0.000 1.295 76 D CA -0.222 53.777 54.000 -0.002 0.000 0.846 76 D CB 0.011 40.809 40.800 -0.002 0.000 1.454 76 D HN -0.119 nan 8.370 nan 0.000 0.535 77 L N 1.470 122.678 121.223 -0.025 0.000 2.141 77 L HA -0.020 4.313 4.340 -0.012 0.000 0.209 77 L C 2.474 179.307 176.870 -0.061 0.000 1.094 77 L CA 0.828 55.634 54.840 -0.057 0.000 0.763 77 L CB -0.099 41.896 42.059 -0.106 0.000 0.908 77 L HN 0.251 nan 8.230 nan 0.000 0.437 78 K N -0.025 120.347 120.400 -0.046 0.000 2.032 78 K HA -0.182 4.131 4.320 -0.012 0.000 0.209 78 K C 2.006 178.590 176.600 -0.026 0.000 1.048 78 K CA 2.014 58.279 56.287 -0.038 0.000 0.927 78 K CB -0.086 32.399 32.500 -0.025 0.000 0.712 78 K HN 0.178 nan 8.250 nan 0.000 0.441 79 T N -0.122 114.421 114.554 -0.019 0.000 2.777 79 T HA -0.076 4.266 4.350 -0.012 0.000 0.266 79 T C 1.791 176.483 174.700 -0.014 0.000 1.040 79 T CA 1.338 63.431 62.100 -0.012 0.000 1.141 79 T CB -0.525 68.338 68.868 -0.008 0.000 0.868 79 T HN 0.538 nan 8.240 nan 0.000 0.444 80 G N 1.171 109.959 108.800 -0.020 0.000 2.422 80 G HA2 -0.069 3.884 3.960 -0.012 0.000 0.218 80 G HA3 -0.069 3.884 3.960 -0.012 0.000 0.218 80 G C 1.132 176.016 174.900 -0.027 0.000 1.146 80 G CA 0.386 45.474 45.100 -0.020 0.000 0.769 80 G HN 0.483 nan 8.290 nan 0.000 0.547 81 L N -0.023 121.174 121.223 -0.043 0.000 2.741 81 L HA 0.348 4.680 4.340 -0.012 0.000 0.237 81 L C 2.132 178.987 176.870 -0.025 0.000 1.178 81 L CA -0.361 54.448 54.840 -0.052 0.000 0.973 81 L CB 0.236 42.230 42.059 -0.108 0.000 1.255 81 L HN 0.150 nan 8.230 nan 0.000 0.498 82 M N 0.399 119.993 119.600 -0.009 0.000 2.117 82 M HA -0.184 4.289 4.480 -0.012 0.000 0.262 82 M C 2.036 178.349 176.300 0.022 0.000 1.065 82 M CA 1.976 57.280 55.300 0.007 0.000 1.114 82 M CB -0.072 32.530 32.600 0.004 0.000 1.361 82 M HN 0.196 nan 8.290 nan 0.000 0.408 83 E N -0.503 119.711 120.200 0.022 0.000 2.072 83 E HA -0.172 4.171 4.350 -0.012 0.000 0.191 83 E C 2.059 178.698 176.600 0.064 0.000 0.985 83 E CA 1.352 57.773 56.400 0.035 0.000 0.801 83 E CB -0.310 29.409 29.700 0.031 0.000 0.750 83 E HN 0.506 nan 8.360 nan 0.000 0.452 84 L N 0.710 121.975 121.223 0.071 0.000 2.141 84 L HA -0.154 4.179 4.340 -0.012 0.000 0.209 84 L C 2.707 179.700 176.870 0.205 0.000 1.094 84 L CA 0.660 55.587 54.840 0.146 0.000 0.763 84 L CB -0.322 41.789 42.059 0.087 0.000 0.908 84 L HN 0.128 nan 8.230 nan 0.000 0.437 85 S N -0.000 115.763 115.700 0.105 0.000 2.356 85 S HA -0.257 4.206 4.470 -0.012 0.000 0.223 85 S C 1.908 176.586 174.600 0.130 0.000 1.032 85 S CA 1.822 60.110 58.200 0.147 0.000 1.005 85 S CB -0.031 63.229 63.200 0.100 0.000 0.867 85 S HN 0.444 nan 8.310 nan 0.000 0.449 86 E N 0.703 120.948 120.200 0.075 0.000 2.110 86 E HA -0.173 4.170 4.350 -0.012 0.000 0.193 86 E C 2.123 178.747 176.600 0.039 0.000 0.988 86 E CA 1.531 57.951 56.400 0.034 0.000 0.804 86 E CB -0.431 29.284 29.700 0.025 0.000 0.745 86 E HN 0.548 nan 8.360 nan 0.000 0.458 87 Q N -0.489 119.346 119.800 0.059 0.000 2.030 87 Q HA -0.201 4.131 4.340 -0.012 0.000 0.204 87 Q C 1.756 177.688 176.000 -0.114 0.000 0.986 87 Q CA 2.273 58.069 55.803 -0.012 0.000 0.843 87 Q CB -0.333 28.389 28.738 -0.026 0.000 0.904 87 Q HN 0.533 nan 8.270 nan 0.000 0.420 88 H N -1.009 118.067 119.070 0.011 0.000 2.457 88 H HA 0.102 4.653 4.556 -0.009 0.000 0.294 88 H C 1.574 176.770 175.328 -0.220 0.000 1.064 88 H CA 1.147 57.207 56.048 0.021 0.000 1.330 88 H CB -0.092 29.852 29.762 0.304 0.000 1.395 88 H HN 0.404 nan 8.280 nan 0.000 0.541 89 A N 0.010 122.613 122.820 -0.361 0.000 1.840 89 A HA -0.163 4.150 4.320 -0.012 0.000 0.214 89 A C 2.120 179.499 177.584 -0.342 0.000 1.198 89 A CA 1.573 53.102 52.037 -0.847 0.000 0.608 89 A CB -0.827 17.718 19.000 -0.758 0.000 0.839 89 A HN 0.557 nan 8.150 nan 0.000 0.443 90 Y N -0.487 119.660 120.300 -0.256 0.000 2.301 90 Y HA 0.162 4.703 4.550 -0.014 0.000 0.295 90 Y C 2.334 178.149 175.900 -0.141 0.000 1.126 90 Y CA 1.718 59.717 58.100 -0.168 0.000 1.154 90 Y CB -0.005 38.382 38.460 -0.122 0.000 1.075 90 Y HN 0.195 nan 8.280 nan 0.000 0.534 91 K N 0.261 120.466 120.400 -0.325 0.000 2.076 91 K HA 0.045 4.357 4.320 -0.012 0.000 0.204 91 K C 1.651 178.042 176.600 -0.348 0.000 1.051 91 K CA 1.574 57.623 56.287 -0.396 0.000 0.949 91 K CB -0.085 32.314 32.500 -0.169 0.000 0.726 91 K HN 0.410 nan 8.250 nan 0.000 0.443 92 L N -0.277 120.774 121.223 -0.287 0.000 2.408 92 L HA 0.176 4.509 4.340 -0.012 0.000 0.215 92 L C 0.088 176.860 176.870 -0.163 0.000 1.081 92 L CA -0.166 54.518 54.840 -0.261 0.000 0.840 92 L CB 0.139 42.003 42.059 -0.326 0.000 1.002 92 L HN 0.118 nan 8.230 nan 0.000 0.468 93 R N 0.419 120.823 120.500 -0.160 0.000 3.416 93 R HA -0.131 4.202 4.340 -0.012 0.000 0.263 93 R C -0.547 175.791 176.300 0.064 0.000 1.053 93 R CA 0.149 56.215 56.100 -0.058 0.000 0.705 93 R CB -2.629 27.638 30.300 -0.056 0.000 1.124 93 R HN 0.112 nan 8.270 nan 0.000 0.444 94 V N 1.726 121.631 119.914 -0.016 0.000 2.455 94 V HA 0.026 4.138 4.120 -0.012 0.000 0.273 94 V C 1.050 177.050 176.094 -0.157 0.000 1.045 94 V CA -0.465 61.618 62.300 -0.360 0.000 0.976 94 V CB 1.421 32.962 31.823 -0.471 0.000 0.993 94 V HN 0.138 nan 8.190 nan 0.000 0.475 95 D N 8.730 129.052 120.400 -0.130 0.000 2.487 95 D HA 0.029 4.662 4.640 -0.012 0.000 0.243 95 D C -1.079 174.942 176.300 -0.466 0.000 1.154 95 D CA -1.577 52.333 54.000 -0.150 0.000 0.876 95 D CB 1.673 42.461 40.800 -0.021 0.000 1.161 95 D HN 0.284 nan 8.370 nan 0.000 0.478 96 P HA -0.137 nan 4.420 nan 0.000 0.223 96 P C 0.993 178.025 177.300 -0.446 0.000 1.144 96 P CA 0.817 63.506 63.100 -0.686 0.000 0.783 96 P CB 0.072 31.549 31.700 -0.371 0.000 0.771 97 A N 0.987 123.637 122.820 -0.283 0.000 1.986 97 A HA -0.214 4.099 4.320 -0.012 0.000 0.220 97 A C 2.147 179.610 177.584 -0.201 0.000 1.171 97 A CA 1.572 53.503 52.037 -0.177 0.000 0.640 97 A CB -1.256 17.678 19.000 -0.110 0.000 0.811 97 A HN 0.202 nan 8.150 nan 0.000 0.451 98 N N -0.857 117.652 118.700 -0.318 0.000 2.396 98 N HA -0.079 4.654 4.740 -0.012 0.000 0.180 98 N C 1.100 176.490 175.510 -0.200 0.000 1.028 98 N CA 1.004 53.902 53.050 -0.253 0.000 0.893 98 N CB -0.354 37.962 38.487 -0.286 0.000 0.967 98 N HN 0.477 nan 8.380 nan 0.000 0.440 99 F N 2.082 121.961 119.950 -0.118 0.000 2.171 99 F HA -0.062 4.451 4.527 -0.024 0.000 0.300 99 F C 2.209 177.949 175.800 -0.100 0.000 1.090 99 F CA 0.705 58.633 58.000 -0.120 0.000 1.293 99 F CB -0.487 38.420 39.000 -0.156 0.000 1.013 99 F HN -0.022 nan 8.300 nan 0.000 0.486 100 K N 0.288 120.722 120.400 0.056 0.000 2.057 100 K HA -0.112 4.201 4.320 -0.012 0.000 0.206 100 K C 2.112 178.697 176.600 -0.025 0.000 1.050 100 K CA 1.525 57.821 56.287 0.016 0.000 0.935 100 K CB -0.411 32.080 32.500 -0.015 0.000 0.715 100 K HN 0.241 nan 8.250 nan 0.000 0.439 101 I N 0.989 121.487 120.570 -0.120 0.000 2.142 101 I HA -0.275 3.888 4.170 -0.012 0.000 0.240 101 I C 2.387 178.406 176.117 -0.162 0.000 1.078 101 I CA 0.818 61.935 61.300 -0.305 0.000 1.343 101 I CB -0.239 37.473 38.000 -0.480 0.000 1.046 101 I HN 0.094 nan 8.210 nan 0.000 0.405 102 L N 1.189 122.382 121.223 -0.049 0.000 2.046 102 L HA -0.196 4.137 4.340 -0.012 0.000 0.208 102 L C 2.130 179.022 176.870 0.036 0.000 1.077 102 L CA 1.885 56.739 54.840 0.023 0.000 0.747 102 L CB -0.942 41.170 42.059 0.088 0.000 0.896 102 L HN 0.202 nan 8.230 nan 0.000 0.432 103 N N -0.929 117.800 118.700 0.049 0.000 2.120 103 N HA -0.254 4.479 4.740 -0.012 0.000 0.188 103 N C 1.910 177.471 175.510 0.084 0.000 1.024 103 N CA 1.589 54.672 53.050 0.055 0.000 0.852 103 N CB -0.511 38.011 38.487 0.059 0.000 1.003 103 N HN 0.579 nan 8.380 nan 0.000 0.424 104 H N 0.247 119.326 119.070 0.014 0.000 2.352 104 H HA -0.002 4.547 4.556 -0.013 0.000 0.299 104 H C 1.935 177.293 175.328 0.050 0.000 1.097 104 H CA 1.762 57.837 56.048 0.046 0.000 1.311 104 H CB -0.425 29.367 29.762 0.049 0.000 1.377 104 H HN 0.169 nan 8.280 nan 0.000 0.504 105 C N -0.067 119.210 119.300 -0.037 0.000 2.446 105 C HA -0.052 4.401 4.460 -0.012 0.000 0.277 105 C C 2.930 177.867 174.990 -0.087 0.000 1.275 105 C CA 0.876 59.853 59.018 -0.069 0.000 1.727 105 C CB -1.015 26.755 27.740 0.051 0.000 2.010 105 C HN 0.600 nan 8.230 nan 0.000 0.486 106 I N 0.773 121.315 120.570 -0.047 0.000 2.208 106 I HA -0.235 3.927 4.170 -0.012 0.000 0.245 106 I C 2.368 178.405 176.117 -0.134 0.000 1.097 106 I CA 1.587 62.858 61.300 -0.049 0.000 1.363 106 I CB -0.418 37.583 38.000 0.001 0.000 1.051 106 I HN 0.352 nan 8.210 nan 0.000 0.413 107 L N -0.278 120.846 121.223 -0.164 0.000 2.093 107 L HA -0.174 4.159 4.340 -0.012 0.000 0.208 107 L C 2.593 179.258 176.870 -0.342 0.000 1.085 107 L CA 0.894 55.557 54.840 -0.295 0.000 0.755 107 L CB -0.629 41.354 42.059 -0.126 0.000 0.904 107 L HN 0.084 nan 8.230 nan 0.000 0.435 108 V N -0.577 119.170 119.914 -0.279 0.000 2.343 108 V HA -0.244 3.869 4.120 -0.012 0.000 0.247 108 V C 2.443 178.439 176.094 -0.162 0.000 1.051 108 V CA 1.506 63.679 62.300 -0.210 0.000 1.036 108 V CB -0.197 31.490 31.823 -0.227 0.000 0.654 108 V HN 0.186 nan 8.190 nan 0.000 0.451 109 V N -0.160 119.666 119.914 -0.146 0.000 2.295 109 V HA -0.250 3.862 4.120 -0.012 0.000 0.246 109 V C 2.164 178.188 176.094 -0.117 0.000 1.049 109 V CA 2.229 64.470 62.300 -0.099 0.000 1.024 109 V CB -0.462 31.328 31.823 -0.054 0.000 0.648 109 V HN 0.446 nan 8.190 nan 0.000 0.447 110 I N -0.310 120.143 120.570 -0.195 0.000 2.286 110 I HA -0.222 3.941 4.170 -0.012 0.000 0.248 110 I C 2.681 178.659 176.117 -0.231 0.000 1.115 110 I CA 1.622 62.807 61.300 -0.191 0.000 1.392 110 I CB -0.421 37.310 38.000 -0.449 0.000 1.065 110 I HN 0.272 nan 8.210 nan 0.000 0.418 111 S N 0.305 115.804 115.700 -0.335 0.000 2.382 111 S HA -0.200 4.262 4.470 -0.012 0.000 0.228 111 S C 2.197 176.787 174.600 -0.016 0.000 1.027 111 S CA 2.216 60.385 58.200 -0.051 0.000 0.991 111 S CB -0.415 62.813 63.200 0.046 0.000 0.823 111 S HN 0.652 nan 8.310 nan 0.000 0.469 112 T N -0.833 113.681 114.554 -0.067 0.000 2.904 112 T HA 0.075 4.418 4.350 -0.012 0.000 0.267 112 T C 1.725 176.345 174.700 -0.134 0.000 1.059 112 T CA 1.077 63.134 62.100 -0.072 0.000 1.137 112 T CB -0.240 68.584 68.868 -0.074 0.000 0.879 112 T HN 0.387 nan 8.240 nan 0.000 0.467 113 M N -0.628 118.850 119.600 -0.204 0.000 2.545 113 M HA 0.366 4.838 4.480 -0.012 0.000 0.264 113 M C -0.036 175.791 176.300 -0.787 0.000 1.155 113 M CA 0.621 55.624 55.300 -0.496 0.000 1.162 113 M CB 0.648 32.901 32.600 -0.577 0.000 1.330 113 M HN 0.164 nan 8.290 nan 0.000 0.479 114 F N -0.024 119.903 119.950 -0.037 0.000 2.577 114 F HA 0.309 4.829 4.527 -0.012 0.000 0.342 114 F C -1.816 174.020 175.800 0.060 0.000 1.479 114 F CA -1.692 56.307 58.000 -0.002 0.000 1.110 114 F CB 0.081 39.071 39.000 -0.016 0.000 1.306 114 F HN -0.094 nan 8.300 nan 0.000 0.554 115 P HA -0.193 nan 4.420 nan 0.000 0.216 115 P C 1.362 178.760 177.300 0.164 0.000 1.150 115 P CA 1.502 64.694 63.100 0.153 0.000 0.837 115 P CB 0.373 32.119 31.700 0.076 0.000 0.786 116 K N -0.185 120.297 120.400 0.137 0.000 2.148 116 K HA -0.113 4.199 4.320 -0.012 0.000 0.204 116 K C 1.972 178.649 176.600 0.128 0.000 1.050 116 K CA 1.282 57.637 56.287 0.113 0.000 0.942 116 K CB -0.095 32.459 32.500 0.090 0.000 0.724 116 K HN 0.137 nan 8.250 nan 0.000 0.446 117 E N -0.137 120.173 120.200 0.182 0.000 2.170 117 E HA -0.069 4.274 4.350 -0.012 0.000 0.191 117 E C 0.298 177.029 176.600 0.219 0.000 0.981 117 E CA 0.383 56.881 56.400 0.163 0.000 0.830 117 E CB 0.005 29.790 29.700 0.141 0.000 0.775 117 E HN 0.056 nan 8.360 nan 0.000 0.470 118 F N 2.831 122.832 119.950 0.086 0.000 2.640 118 F HA 0.133 4.651 4.527 -0.015 0.000 0.354 118 F C 0.243 176.092 175.800 0.082 0.000 1.213 118 F CA -0.772 57.272 58.000 0.073 0.000 1.314 118 F CB -0.908 38.134 39.000 0.070 0.000 1.679 118 F HN -0.189 nan 8.300 nan 0.000 0.622 119 T N 1.262 115.771 114.554 -0.075 0.000 2.748 119 T HA 0.172 4.515 4.350 -0.012 0.000 0.304 119 T C -1.551 173.017 174.700 -0.221 0.000 1.041 119 T CA -1.296 60.740 62.100 -0.107 0.000 1.033 119 T CB 0.842 69.683 68.868 -0.044 0.000 0.995 119 T HN 0.144 nan 8.240 nan 0.000 0.536 120 P HA -0.070 nan 4.420 nan 0.000 0.215 120 P C 1.296 178.519 177.300 -0.130 0.000 1.153 120 P CA 1.106 64.123 63.100 -0.138 0.000 0.853 120 P CB 0.006 31.652 31.700 -0.090 0.000 0.788 121 E N -0.317 119.831 120.200 -0.087 0.000 2.110 121 E HA -0.126 4.217 4.350 -0.012 0.000 0.193 121 E C 2.139 178.712 176.600 -0.046 0.000 0.988 121 E CA 1.410 57.775 56.400 -0.058 0.000 0.804 121 E CB -1.031 28.648 29.700 -0.035 0.000 0.745 121 E HN 0.143 nan 8.360 nan 0.000 0.458 122 A N 0.520 123.302 122.820 -0.063 0.000 1.902 122 A HA -0.276 4.037 4.320 -0.012 0.000 0.217 122 A C 2.049 179.634 177.584 0.001 0.000 1.181 122 A CA 1.976 54.004 52.037 -0.016 0.000 0.623 122 A CB -0.848 18.163 19.000 0.018 0.000 0.818 122 A HN 0.478 nan 8.150 nan 0.000 0.443 123 H N -1.405 117.437 119.070 -0.379 0.000 2.326 123 H HA -0.075 4.472 4.556 -0.014 0.000 0.301 123 H C 2.107 177.408 175.328 -0.045 0.000 1.081 123 H CA 1.398 57.235 56.048 -0.352 0.000 1.334 123 H CB 0.044 29.403 29.762 -0.672 0.000 1.385 123 H HN 0.227 nan 8.280 nan 0.000 0.504 124 V N -0.039 119.884 119.914 0.015 0.000 2.407 124 V HA -0.218 3.895 4.120 -0.012 0.000 0.248 124 V C 2.193 178.337 176.094 0.083 0.000 1.055 124 V CA 2.263 64.563 62.300 0.001 0.000 1.049 124 V CB -0.334 31.454 31.823 -0.058 0.000 0.662 124 V HN 0.451 nan 8.190 nan 0.000 0.455 125 S N -0.230 115.519 115.700 0.081 0.000 2.371 125 S HA -0.098 4.365 4.470 -0.012 0.000 0.224 125 S C 1.687 176.384 174.600 0.160 0.000 1.029 125 S CA 1.643 59.899 58.200 0.093 0.000 0.978 125 S CB -0.294 62.937 63.200 0.051 0.000 0.833 125 S HN 0.522 nan 8.310 nan 0.000 0.466 126 L N 1.942 123.290 121.223 0.209 0.000 2.109 126 L HA -0.026 4.306 4.340 -0.012 0.000 0.207 126 L C 1.789 178.854 176.870 0.326 0.000 1.086 126 L CA 1.658 56.668 54.840 0.284 0.000 0.760 126 L CB -0.583 41.681 42.059 0.343 0.000 0.910 126 L HN 0.143 nan 8.230 nan 0.000 0.437 127 D N -0.680 119.905 120.400 0.309 0.000 2.117 127 D HA -0.207 4.426 4.640 -0.012 0.000 0.197 127 D C 2.118 178.522 176.300 0.172 0.000 0.987 127 D CA 1.372 55.526 54.000 0.257 0.000 0.829 127 D CB 0.109 41.084 40.800 0.291 0.000 0.961 127 D HN 0.274 nan 8.370 nan 0.000 0.460 128 K N -0.730 119.764 120.400 0.156 0.000 2.063 128 K HA -0.148 4.165 4.320 -0.012 0.000 0.208 128 K C 2.077 178.751 176.600 0.123 0.000 1.048 128 K CA 1.057 57.411 56.287 0.112 0.000 0.928 128 K CB -0.384 32.174 32.500 0.096 0.000 0.713 128 K HN 0.203 nan 8.250 nan 0.000 0.442 129 F N 1.901 121.862 119.950 0.018 0.000 2.095 129 F HA -0.181 4.343 4.527 -0.004 0.000 0.298 129 F C 1.734 177.516 175.800 -0.029 0.000 1.104 129 F CA 1.410 59.403 58.000 -0.012 0.000 1.232 129 F CB -0.222 38.770 39.000 -0.012 0.000 0.987 129 F HN -0.107 nan 8.300 nan 0.000 0.475 130 L N -0.688 120.513 121.223 -0.037 0.000 2.141 130 L HA -0.179 4.153 4.340 -0.012 0.000 0.209 130 L C 2.496 179.259 176.870 -0.178 0.000 1.094 130 L CA 1.127 55.846 54.840 -0.202 0.000 0.763 130 L CB -0.844 41.216 42.059 0.002 0.000 0.908 130 L HN 0.101 nan 8.230 nan 0.000 0.437 131 S N 0.125 115.779 115.700 -0.076 0.000 2.382 131 S HA -0.121 4.342 4.470 -0.012 0.000 0.228 131 S C 2.039 176.565 174.600 -0.124 0.000 1.027 131 S CA 1.261 59.422 58.200 -0.066 0.000 0.991 131 S CB -0.460 62.733 63.200 -0.012 0.000 0.823 131 S HN 0.612 nan 8.310 nan 0.000 0.469 132 G N 1.183 109.887 108.800 -0.160 0.000 2.402 132 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.216 132 G HA3 -0.136 3.817 3.960 -0.012 0.000 0.216 132 G C 1.447 176.178 174.900 -0.282 0.000 1.162 132 G CA 0.880 45.869 45.100 -0.185 0.000 0.777 132 G HN 0.416 nan 8.290 nan 0.000 0.539 133 V N 1.628 121.266 119.914 -0.460 0.000 2.332 133 V HA -0.166 3.947 4.120 -0.012 0.000 0.248 133 V C 3.337 179.183 176.094 -0.412 0.000 1.055 133 V CA 2.065 64.072 62.300 -0.487 0.000 1.038 133 V CB -0.888 30.548 31.823 -0.645 0.000 0.651 133 V HN 0.472 nan 8.190 nan 0.000 0.450 134 A N -0.368 122.249 122.820 -0.338 0.000 1.902 134 A HA -0.204 4.109 4.320 -0.012 0.000 0.217 134 A C 2.163 179.624 177.584 -0.205 0.000 1.181 134 A CA 2.105 53.966 52.037 -0.294 0.000 0.623 134 A CB -0.557 18.396 19.000 -0.079 0.000 0.818 134 A HN 0.449 nan 8.150 nan 0.000 0.443 135 L N -0.415 120.714 121.223 -0.155 0.000 2.056 135 L HA -0.004 4.329 4.340 -0.012 0.000 0.207 135 L C 2.678 179.478 176.870 -0.116 0.000 1.078 135 L CA 2.041 56.818 54.840 -0.106 0.000 0.749 135 L CB -0.702 41.308 42.059 -0.082 0.000 0.901 135 L HN 0.334 nan 8.230 nan 0.000 0.433 136 A N -0.805 121.921 122.820 -0.157 0.000 1.930 136 A HA -0.131 4.182 4.320 -0.012 0.000 0.217 136 A C 2.233 179.738 177.584 -0.132 0.000 1.175 136 A CA 1.673 53.631 52.037 -0.131 0.000 0.627 136 A CB -0.802 18.105 19.000 -0.155 0.000 0.815 136 A HN 0.478 nan 8.150 nan 0.000 0.443 137 L N -0.962 120.110 121.223 -0.252 0.000 2.201 137 L HA -0.130 4.203 4.340 -0.012 0.000 0.212 137 L C 2.717 179.613 176.870 0.044 0.000 1.105 137 L CA 0.831 55.518 54.840 -0.255 0.000 0.775 137 L CB -0.299 41.250 42.059 -0.851 0.000 0.913 137 L HN 0.432 nan 8.230 nan 0.000 0.440 138 A N -0.723 122.083 122.820 -0.023 0.000 2.238 138 A HA -0.108 4.205 4.320 -0.012 0.000 0.208 138 A C 2.006 179.693 177.584 0.171 0.000 1.177 138 A CA 0.654 52.682 52.037 -0.016 0.000 0.804 138 A CB -0.198 18.702 19.000 -0.167 0.000 0.823 138 A HN 0.325 nan 8.150 nan 0.000 0.482 139 E N 0.862 121.135 120.200 0.122 0.000 2.118 139 E HA -0.174 4.169 4.350 -0.012 0.000 0.195 139 E C 1.686 178.367 176.600 0.135 0.000 0.992 139 E CA 1.340 57.794 56.400 0.091 0.000 0.804 139 E CB -0.078 29.648 29.700 0.043 0.000 0.741 139 E HN 0.360 nan 8.360 nan 0.000 0.458 140 R N -0.564 120.049 120.500 0.187 0.000 2.334 140 R HA 0.055 4.388 4.340 -0.012 0.000 0.220 140 R C 1.142 177.521 176.300 0.133 0.000 0.917 140 R CA 0.100 56.272 56.100 0.118 0.000 1.073 140 R CB -0.211 30.125 30.300 0.062 0.000 1.056 140 R HN 0.337 nan 8.270 nan 0.000 0.506 141 Y N 1.087 121.418 120.300 0.052 0.000 2.263 141 Y HA -0.081 4.469 4.550 0.000 0.000 0.292 141 Y C 1.333 177.257 175.900 0.041 0.000 1.130 141 Y CA 0.989 59.123 58.100 0.057 0.000 1.179 141 Y CB 0.289 38.784 38.460 0.059 0.000 0.998 141 Y HN 0.048 nan 8.280 nan 0.000 0.532 142 R N 0.000 120.613 120.500 0.189 0.000 2.786 142 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 142 R CA 0.000 56.166 56.100 0.110 0.000 0.921 142 R CB 0.000 30.365 30.300 0.108 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535