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 3fg9_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXENQKXQ EPLVYRRILL TVDEDDNTSS ERAFRYATTL AHDYDVPLGI DATA SEQUENCE CSVLESEDIN IFDSLTPSKI QAKRKHVEDV VAEYVQLAEQ RGVNQVEPLV DATA SEQUENCE YEGGDVDDVI LEQVIPEFKP DLLVTGADTE FPHSKIAGAI GPRLARKAPI DATA SEQUENCE SVIVVR 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.597 174.600 -0.004 0.000 1.055 -2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 -2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 -1 N N 2.155 120.852 118.700 -0.005 0.000 2.294 -1 N HA 0.617 5.357 4.740 0.000 0.000 0.248 -1 N C 0.643 176.150 175.510 -0.005 0.000 1.300 -1 N CA 0.020 53.068 53.050 -0.005 0.000 0.925 -1 N CB -0.264 38.220 38.487 -0.004 0.000 1.188 -1 N HN 1.191 nan 8.380 nan 0.000 0.512 3 N N 1.708 120.403 118.700 -0.008 0.000 2.061 3 N HA -0.250 4.490 4.740 0.000 0.000 0.193 3 N C 1.798 177.302 175.510 -0.010 0.000 1.030 3 N CA 1.995 55.040 53.050 -0.008 0.000 0.856 3 N CB 0.085 38.569 38.487 -0.007 0.000 1.023 3 N HN 0.212 nan 8.380 nan 0.000 0.424 4 Q N 0.854 120.648 119.800 -0.010 0.000 2.084 4 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 4 Q C 0.992 176.982 176.000 -0.015 0.000 0.978 4 Q CA 0.984 56.780 55.803 -0.012 0.000 0.844 4 Q CB 0.028 28.759 28.738 -0.011 0.000 0.898 4 Q HN 0.244 nan 8.270 nan 0.000 0.426 8 E N 2.511 122.693 120.200 -0.030 0.000 2.415 8 E HA 0.149 4.499 4.350 0.000 0.000 0.263 8 E C -2.189 174.380 176.600 -0.051 0.000 0.995 8 E CA -1.359 55.018 56.400 -0.037 0.000 0.915 8 E CB 0.576 30.251 29.700 -0.041 0.000 0.951 8 E HN -0.045 nan 8.360 nan 0.000 0.449 9 P HA 0.054 nan 4.420 nan 0.000 0.267 9 P C -1.044 176.186 177.300 -0.117 0.000 1.200 9 P CA 0.072 63.131 63.100 -0.068 0.000 0.772 9 P CB 0.389 32.060 31.700 -0.048 0.000 0.855 10 L N 3.158 124.281 121.223 -0.166 0.000 2.342 10 L HA 0.502 4.842 4.340 0.000 0.000 0.276 10 L C -1.363 175.282 176.870 -0.376 0.000 0.997 10 L CA -0.679 53.998 54.840 -0.271 0.000 0.838 10 L CB 1.205 43.085 42.059 -0.299 0.000 1.224 10 L HN 0.028 nan 8.230 nan 0.000 0.416 11 V N 4.853 124.524 119.914 -0.404 0.000 2.443 11 V HA 0.324 4.444 4.120 0.000 0.000 0.293 11 V C -0.673 175.190 176.094 -0.384 0.000 1.021 11 V CA -0.629 61.364 62.300 -0.513 0.000 0.848 11 V CB 1.427 32.934 31.823 -0.528 0.000 0.998 11 V HN 0.478 nan 8.190 nan 0.000 0.424 12 Y N 4.738 124.909 120.300 -0.215 0.000 2.610 12 Y HA 0.168 4.718 4.550 0.000 0.000 0.332 12 Y C 1.591 177.429 175.900 -0.102 0.000 1.201 12 Y CA 0.034 58.064 58.100 -0.117 0.000 1.465 12 Y CB 0.604 39.022 38.460 -0.071 0.000 1.283 12 Y HN 0.497 nan 8.280 nan 0.000 0.563 13 R N 1.765 122.323 120.500 0.096 0.000 2.223 13 R HA 0.192 4.532 4.340 0.000 0.000 0.198 13 R C -0.170 176.142 176.300 0.021 0.000 0.984 13 R CA 0.388 56.503 56.100 0.025 0.000 1.018 13 R CB 0.119 30.414 30.300 -0.009 0.000 0.945 13 R HN 0.627 nan 8.270 nan 0.000 0.479 14 R N 0.275 120.798 120.500 0.038 0.000 2.549 14 R HA 0.438 4.778 4.340 0.000 0.000 0.291 14 R C -1.018 175.348 176.300 0.109 0.000 1.164 14 R CA -0.325 55.780 56.100 0.007 0.000 0.973 14 R CB 1.844 32.030 30.300 -0.191 0.000 1.210 14 R HN -0.069 nan 8.270 nan 0.000 0.422 15 I N 3.774 124.458 120.570 0.189 0.000 2.377 15 I HA 0.313 4.483 4.170 0.000 0.000 0.293 15 I C -0.645 175.597 176.117 0.208 0.000 0.987 15 I CA -1.025 60.352 61.300 0.129 0.000 1.185 15 I CB 1.631 39.652 38.000 0.035 0.000 1.341 15 I HN 0.301 nan 8.210 nan 0.000 0.455 16 L N 7.939 129.229 121.223 0.113 0.000 2.294 16 L HA 0.515 4.855 4.340 0.000 0.000 0.283 16 L C -1.113 175.727 176.870 -0.049 0.000 1.015 16 L CA -0.499 54.345 54.840 0.007 0.000 0.831 16 L CB 1.351 43.440 42.059 0.051 0.000 1.217 16 L HN 0.495 nan 8.230 nan 0.000 0.420 17 L N 5.373 126.544 121.223 -0.086 0.000 2.264 17 L HA 0.650 4.990 4.340 0.000 0.000 0.289 17 L C -0.027 176.796 176.870 -0.078 0.000 1.044 17 L CA 0.229 55.024 54.840 -0.075 0.000 0.807 17 L CB 1.344 43.348 42.059 -0.090 0.000 1.192 17 L HN 0.822 nan 8.230 nan 0.000 0.425 18 T N 3.358 117.889 114.554 -0.039 0.000 2.771 18 T HA 0.706 5.056 4.350 0.000 0.000 0.281 18 T C -0.230 174.488 174.700 0.030 0.000 0.982 18 T CA -0.417 61.689 62.100 0.010 0.000 0.978 18 T CB 1.220 70.116 68.868 0.046 0.000 0.930 18 T HN 0.740 nan 8.240 nan 0.000 0.447 19 V N 0.527 120.482 119.914 0.067 0.000 3.040 19 V HA 0.889 5.009 4.120 0.000 0.000 0.312 19 V C -0.927 175.244 176.094 0.128 0.000 1.115 19 V CA -1.108 61.220 62.300 0.047 0.000 0.998 19 V CB 1.965 33.761 31.823 -0.045 0.000 1.042 19 V HN 1.052 nan 8.190 nan 0.000 0.433 20 D N 1.445 121.829 120.400 -0.028 0.000 2.627 20 D HA 0.336 4.976 4.640 0.000 0.000 0.259 20 D C 0.818 177.081 176.300 -0.062 0.000 1.164 20 D CA 0.143 54.056 54.000 -0.144 0.000 1.087 20 D CB 0.529 41.018 40.800 -0.520 0.000 1.217 20 D HN 0.655 nan 8.370 nan 0.000 0.630 21 E N -0.462 119.649 120.200 -0.149 0.000 2.478 21 E HA -0.032 4.318 4.350 0.000 0.000 0.194 21 E C -0.543 175.980 176.600 -0.129 0.000 1.045 21 E CA 0.019 56.280 56.400 -0.232 0.000 0.868 21 E CB -0.291 29.091 29.700 -0.530 0.000 0.885 21 E HN 0.439 nan 8.360 nan 0.000 0.505 22 D N 1.389 121.741 120.400 -0.079 0.000 2.304 22 D HA 0.112 4.753 4.640 0.000 0.000 0.250 22 D C -1.147 175.148 176.300 -0.008 0.000 1.107 22 D CA -0.371 53.606 54.000 -0.037 0.000 0.885 22 D CB 1.044 41.817 40.800 -0.046 0.000 1.192 22 D HN -0.151 nan 8.370 nan 0.000 0.436 23 D N 2.048 122.444 120.400 -0.006 0.000 2.454 23 D HA 0.254 4.894 4.640 0.000 0.000 0.225 23 D C -1.085 175.219 176.300 0.007 0.000 1.081 23 D CA -0.538 53.461 54.000 -0.002 0.000 0.864 23 D CB -0.070 40.710 40.800 -0.034 0.000 1.040 23 D HN 0.492 nan 8.370 nan 0.000 0.517 24 N N -0.423 118.291 118.700 0.022 0.000 2.831 24 N HA 0.287 5.027 4.740 0.000 0.000 0.276 24 N C 0.949 176.479 175.510 0.033 0.000 1.416 24 N CA -0.551 52.510 53.050 0.018 0.000 0.799 24 N CB 0.397 38.889 38.487 0.007 0.000 1.554 24 N HN -0.009 nan 8.380 nan 0.000 0.541 25 T N -2.993 111.577 114.554 0.027 0.000 2.788 25 T HA -0.204 4.146 4.350 0.000 0.000 0.268 25 T C 1.714 176.441 174.700 0.045 0.000 1.044 25 T CA 1.732 63.853 62.100 0.035 0.000 1.139 25 T CB -0.944 67.939 68.868 0.025 0.000 0.867 25 T HN 0.632 nan 8.240 nan 0.000 0.454 26 S N 2.526 118.247 115.700 0.034 0.000 2.383 26 S HA -0.145 4.325 4.470 0.000 0.000 0.227 26 S C 2.385 177.021 174.600 0.059 0.000 1.026 26 S CA 1.328 59.549 58.200 0.036 0.000 0.981 26 S CB -1.010 62.200 63.200 0.016 0.000 0.818 26 S HN 0.782 nan 8.310 nan 0.000 0.472 27 S N 1.651 117.391 115.700 0.067 0.000 2.387 27 S HA -0.088 4.383 4.470 0.000 0.000 0.226 27 S C 1.961 176.665 174.600 0.173 0.000 1.026 27 S CA 0.937 59.200 58.200 0.104 0.000 0.972 27 S CB -0.696 62.573 63.200 0.115 0.000 0.814 27 S HN 0.691 nan 8.310 nan 0.000 0.477 28 E N 1.830 122.123 120.200 0.155 0.000 2.051 28 E HA -0.184 4.166 4.350 0.000 0.000 0.192 28 E C 2.276 179.008 176.600 0.220 0.000 0.991 28 E CA 0.887 57.406 56.400 0.197 0.000 0.799 28 E CB -0.186 29.589 29.700 0.126 0.000 0.748 28 E HN 0.565 nan 8.360 nan 0.000 0.449 29 R N 0.056 120.644 120.500 0.147 0.000 2.092 29 R HA -0.043 4.298 4.340 0.000 0.000 0.231 29 R C 2.488 178.881 176.300 0.154 0.000 1.119 29 R CA 1.004 57.183 56.100 0.133 0.000 0.970 29 R CB -0.279 30.069 30.300 0.081 0.000 0.864 29 R HN 0.193 nan 8.270 nan 0.000 0.440 30 A N 0.887 123.791 122.820 0.141 0.000 1.877 30 A HA -0.213 4.107 4.320 0.000 0.000 0.216 30 A C 1.942 179.615 177.584 0.148 0.000 1.186 30 A CA 1.235 53.353 52.037 0.136 0.000 0.620 30 A CB -0.641 18.409 19.000 0.083 0.000 0.822 30 A HN 0.379 nan 8.150 nan 0.000 0.443 31 F N 0.693 120.655 119.950 0.019 0.000 2.134 31 F HA -0.147 4.381 4.527 0.000 0.000 0.299 31 F C 2.361 178.187 175.800 0.044 0.000 1.097 31 F CA 1.880 59.876 58.000 -0.008 0.000 1.264 31 F CB -0.259 38.780 39.000 0.065 0.000 1.001 31 F HN 0.117 nan 8.300 nan 0.000 0.479 32 R N -1.374 119.177 120.500 0.086 0.000 2.081 32 R HA -0.213 4.127 4.340 0.000 0.000 0.235 32 R C 2.167 178.445 176.300 -0.038 0.000 1.131 32 R CA 1.778 57.868 56.100 -0.016 0.000 0.960 32 R CB -0.991 29.381 30.300 0.120 0.000 0.856 32 R HN 0.437 nan 8.270 nan 0.000 0.436 33 Y N 1.259 121.527 120.300 -0.053 0.000 2.163 33 Y HA -0.164 4.386 4.550 0.000 0.000 0.288 33 Y C 2.272 178.135 175.900 -0.063 0.000 1.136 33 Y CA 1.188 59.268 58.100 -0.034 0.000 1.147 33 Y CB -0.549 37.907 38.460 -0.006 0.000 0.987 33 Y HN 0.033 nan 8.280 nan 0.000 0.509 34 A N -0.463 122.213 122.820 -0.240 0.000 1.902 34 A HA -0.215 4.106 4.320 0.000 0.000 0.217 34 A C 2.278 179.660 177.584 -0.336 0.000 1.181 34 A CA 2.715 54.564 52.037 -0.314 0.000 0.623 34 A CB -1.497 17.396 19.000 -0.179 0.000 0.818 34 A HN 0.622 nan 8.150 nan 0.000 0.443 35 T N -4.003 110.299 114.554 -0.419 0.000 2.942 35 T HA -0.063 4.287 4.350 0.000 0.000 0.265 35 T C 1.790 176.365 174.700 -0.207 0.000 1.062 35 T CA 1.729 63.609 62.100 -0.366 0.000 1.139 35 T CB -0.746 67.762 68.868 -0.600 0.000 0.883 35 T HN 0.287 nan 8.240 nan 0.000 0.468 36 T N 2.278 116.703 114.554 -0.214 0.000 2.708 36 T HA 0.091 4.442 4.350 0.000 0.000 0.266 36 T C 1.803 176.453 174.700 -0.084 0.000 1.037 36 T CA 1.160 63.190 62.100 -0.116 0.000 1.146 36 T CB -0.527 68.295 68.868 -0.077 0.000 0.865 36 T HN 0.303 nan 8.240 nan 0.000 0.435 37 L N 0.689 121.784 121.223 -0.214 0.000 1.989 37 L HA -0.139 4.202 4.340 0.000 0.000 0.211 37 L C 2.745 179.654 176.870 0.066 0.000 1.071 37 L CA 1.740 56.541 54.840 -0.065 0.000 0.749 37 L CB -0.579 41.294 42.059 -0.311 0.000 0.890 37 L HN 0.290 nan 8.230 nan 0.000 0.431 38 A N -1.203 121.605 122.820 -0.019 0.000 1.933 38 A HA -0.294 4.027 4.320 0.000 0.000 0.218 38 A C 2.273 179.887 177.584 0.049 0.000 1.175 38 A CA 1.728 53.782 52.037 0.028 0.000 0.628 38 A CB -1.017 17.980 19.000 -0.006 0.000 0.814 38 A HN 0.735 nan 8.150 nan 0.000 0.444 39 H N -0.203 118.834 119.070 -0.056 0.000 2.333 39 H HA -0.108 4.448 4.556 0.000 0.000 0.302 39 H C 1.171 176.451 175.328 -0.079 0.000 1.075 39 H CA 1.792 57.806 56.048 -0.057 0.000 1.348 39 H CB -0.104 29.615 29.762 -0.072 0.000 1.393 39 H HN 0.358 nan 8.280 nan 0.000 0.509 40 D N -0.131 120.235 120.400 -0.056 0.000 2.178 40 D HA -0.107 4.534 4.640 0.000 0.000 0.202 40 D C 1.268 177.317 176.300 -0.419 0.000 0.974 40 D CA 0.962 54.794 54.000 -0.280 0.000 0.841 40 D CB -0.236 40.345 40.800 -0.366 0.000 0.953 40 D HN 0.476 nan 8.370 nan 0.000 0.478 41 Y N -0.035 120.226 120.300 -0.065 0.000 2.458 41 Y HA 0.126 4.676 4.550 0.000 0.000 0.256 41 Y C 0.122 175.985 175.900 -0.061 0.000 1.159 41 Y CA -0.412 57.656 58.100 -0.053 0.000 1.261 41 Y CB 0.386 38.830 38.460 -0.027 0.000 1.119 41 Y HN -0.224 nan 8.280 nan 0.000 0.524 42 D N 0.903 121.317 120.400 0.022 0.000 2.746 42 D HA -0.138 4.502 4.640 0.000 0.000 0.241 42 D C -0.890 175.431 176.300 0.035 0.000 1.140 42 D CA 0.793 54.788 54.000 -0.007 0.000 0.707 42 D CB -0.940 39.838 40.800 -0.037 0.000 1.034 42 D HN 0.169 nan 8.370 nan 0.000 0.423 43 V N -1.952 117.995 119.914 0.055 0.000 2.914 43 V HA 0.927 5.047 4.120 0.000 0.000 0.314 43 V C -2.432 173.699 176.094 0.061 0.000 1.084 43 V CA -1.990 60.342 62.300 0.054 0.000 0.963 43 V CB 2.133 33.993 31.823 0.061 0.000 1.025 43 V HN -0.016 nan 8.190 nan 0.000 0.432 44 P HA 0.446 nan 4.420 nan 0.000 0.271 44 P C -1.030 176.384 177.300 0.190 0.000 1.218 44 P CA -0.120 63.054 63.100 0.123 0.000 0.780 44 P CB 0.777 32.548 31.700 0.118 0.000 0.901 45 L N 2.036 123.377 121.223 0.196 0.000 2.365 45 L HA 0.797 5.137 4.340 0.000 0.000 0.273 45 L C -0.258 176.660 176.870 0.080 0.000 1.000 45 L CA -0.268 54.659 54.840 0.145 0.000 0.819 45 L CB 1.657 43.739 42.059 0.038 0.000 1.284 45 L HN 0.502 nan 8.230 nan 0.000 0.418 46 G N 5.287 113.976 108.800 -0.185 0.000 2.452 46 G HA2 0.669 4.629 3.960 0.000 0.000 0.324 46 G HA3 0.669 4.629 3.960 0.000 0.000 0.324 46 G C -1.248 173.446 174.900 -0.343 0.000 1.214 46 G CA -0.493 44.252 45.100 -0.592 0.000 0.947 46 G HN 0.584 nan 8.290 nan 0.000 0.478 47 I N 1.609 122.053 120.570 -0.209 0.000 2.410 47 I HA 0.305 4.476 4.170 0.000 0.000 0.286 47 I C 0.087 176.157 176.117 -0.077 0.000 1.009 47 I CA -0.721 60.514 61.300 -0.109 0.000 1.111 47 I CB 1.645 39.636 38.000 -0.015 0.000 1.262 47 I HN 0.647 nan 8.210 nan 0.000 0.443 48 C N 3.380 122.637 119.300 -0.071 0.000 2.493 48 C HA 0.907 5.367 4.460 0.000 0.000 0.326 48 C C -0.085 174.936 174.990 0.052 0.000 1.200 48 C CA -0.332 58.678 59.018 -0.013 0.000 1.739 48 C CB 1.427 29.121 27.740 -0.076 0.000 2.300 48 C HN 0.797 nan 8.230 nan 0.000 0.500 49 S N 1.062 116.822 115.700 0.100 0.000 2.651 49 S HA 0.855 5.325 4.470 0.000 0.000 0.279 49 S C -1.560 173.095 174.600 0.092 0.000 1.148 49 S CA -0.402 57.890 58.200 0.152 0.000 0.837 49 S CB 1.856 65.187 63.200 0.218 0.000 1.138 49 S HN 1.137 nan 8.310 nan 0.000 0.478 50 V N 3.347 123.271 119.914 0.017 0.000 2.483 50 V HA 0.484 4.604 4.120 0.000 0.000 0.297 50 V C -0.503 175.642 176.094 0.085 0.000 1.027 50 V CA -0.635 61.642 62.300 -0.037 0.000 0.855 50 V CB 1.229 32.888 31.823 -0.272 0.000 0.995 50 V HN 0.761 nan 8.190 nan 0.000 0.424 51 L N 3.095 124.361 121.223 0.072 0.000 2.399 51 L HA 0.502 4.842 4.340 0.000 0.000 0.266 51 L C 0.627 177.400 176.870 -0.162 0.000 1.114 51 L CA -0.276 54.569 54.840 0.008 0.000 0.804 51 L CB 0.987 43.045 42.059 -0.002 0.000 1.146 51 L HN 0.689 nan 8.230 nan 0.000 0.451 52 E N 1.094 121.028 120.200 -0.445 0.000 2.354 52 E HA 0.212 4.562 4.350 0.000 0.000 0.269 52 E C -0.975 175.498 176.600 -0.212 0.000 1.036 52 E CA -0.406 55.617 56.400 -0.627 0.000 0.876 52 E CB 1.026 30.282 29.700 -0.740 0.000 1.009 52 E HN 0.572 nan 8.360 nan 0.000 0.416 53 S N 2.817 118.446 115.700 -0.119 0.000 2.651 53 S HA 0.197 4.667 4.470 0.000 0.000 0.291 53 S C -0.643 173.939 174.600 -0.030 0.000 1.141 53 S CA -0.885 57.287 58.200 -0.048 0.000 1.027 53 S CB 1.271 64.464 63.200 -0.012 0.000 1.043 53 S HN 0.522 nan 8.310 nan 0.000 0.530 54 E N 1.558 121.750 120.200 -0.013 0.000 2.413 54 E HA 0.028 4.378 4.350 0.000 0.000 0.263 54 E C -0.730 175.883 176.600 0.021 0.000 1.015 54 E CA 0.047 56.449 56.400 0.004 0.000 0.916 54 E CB 0.423 30.129 29.700 0.011 0.000 0.947 54 E HN 0.373 nan 8.360 nan 0.000 0.440 55 D N 2.466 122.885 120.400 0.031 0.000 2.274 55 D HA 0.066 4.707 4.640 0.000 0.000 0.239 55 D C 0.757 177.091 176.300 0.058 0.000 1.104 55 D CA -0.550 53.474 54.000 0.041 0.000 0.840 55 D CB 0.998 41.823 40.800 0.042 0.000 1.100 55 D HN 0.416 nan 8.370 nan 0.000 0.477 56 I N 1.744 122.346 120.570 0.053 0.000 2.756 56 I HA -0.073 4.097 4.170 0.000 0.000 0.262 56 I C 0.925 177.084 176.117 0.069 0.000 1.225 56 I CA 0.882 62.219 61.300 0.063 0.000 1.472 56 I CB -0.284 37.739 38.000 0.039 0.000 1.094 56 I HN 0.134 nan 8.210 nan 0.000 0.454 57 N N 1.445 120.181 118.700 0.060 0.000 2.398 57 N HA 0.166 4.906 4.740 0.000 0.000 0.188 57 N C 0.039 175.600 175.510 0.085 0.000 1.122 57 N CA 0.393 53.479 53.050 0.059 0.000 0.866 57 N CB 0.557 39.068 38.487 0.040 0.000 0.970 57 N HN 0.344 nan 8.380 nan 0.000 0.462 58 I N 0.945 121.577 120.570 0.103 0.000 2.382 58 I HA 0.292 4.462 4.170 0.000 0.000 0.285 58 I C -0.790 175.426 176.117 0.164 0.000 1.007 58 I CA -0.849 60.514 61.300 0.105 0.000 1.142 58 I CB 0.172 38.207 38.000 0.059 0.000 1.289 58 I HN -0.178 nan 8.210 nan 0.000 0.453 59 F N 6.933 126.886 119.950 0.005 0.000 2.496 59 F HA 0.520 5.047 4.527 0.000 0.000 0.341 59 F C -0.546 175.256 175.800 0.003 0.000 1.134 59 F CA -0.419 57.583 58.000 0.004 0.000 0.968 59 F CB 1.020 40.022 39.000 0.003 0.000 1.205 59 F HN 0.691 nan 8.300 nan 0.000 0.436 60 D N 0.676 120.829 120.400 -0.412 0.000 2.713 60 D HA 0.247 4.887 4.640 0.000 0.000 0.306 60 D C -0.242 175.845 176.300 -0.355 0.000 1.299 60 D CA -0.285 53.544 54.000 -0.284 0.000 0.823 60 D CB 0.947 41.687 40.800 -0.100 0.000 1.353 60 D HN 0.161 nan 8.370 nan 0.000 0.447 61 S N -0.478 115.094 115.700 -0.214 0.000 2.446 61 S HA -0.030 4.440 4.470 0.000 0.000 0.225 61 S C 1.627 176.148 174.600 -0.132 0.000 1.016 61 S CA 0.369 58.461 58.200 -0.181 0.000 0.943 61 S CB -0.298 62.836 63.200 -0.110 0.000 0.786 61 S HN 0.503 nan 8.310 nan 0.000 0.508 62 L N 1.139 122.300 121.223 -0.103 0.000 2.316 62 L HA 0.111 4.452 4.340 0.000 0.000 0.207 62 L C 2.305 179.135 176.870 -0.066 0.000 1.070 62 L CA 0.956 55.754 54.840 -0.070 0.000 0.820 62 L CB -0.668 41.362 42.059 -0.048 0.000 0.992 62 L HN 0.196 nan 8.230 nan 0.000 0.466 63 T N 1.181 115.691 114.554 -0.073 0.000 2.653 63 T HA -0.143 4.207 4.350 0.000 0.000 0.268 63 T C -0.736 173.931 174.700 -0.056 0.000 1.035 63 T CA 2.008 64.074 62.100 -0.056 0.000 1.154 63 T CB -1.269 67.570 68.868 -0.048 0.000 0.862 63 T HN 0.320 nan 8.240 nan 0.000 0.441 64 P HA -0.000 nan 4.420 nan 0.000 0.216 64 P C 1.779 179.052 177.300 -0.045 0.000 1.153 64 P CA 1.050 64.113 63.100 -0.062 0.000 0.848 64 P CB -0.142 31.507 31.700 -0.085 0.000 0.787 65 S N -0.232 115.439 115.700 -0.048 0.000 2.368 65 S HA -0.187 4.284 4.470 0.000 0.000 0.225 65 S C 1.916 176.501 174.600 -0.024 0.000 1.030 65 S CA 1.379 59.559 58.200 -0.034 0.000 0.999 65 S CB -0.699 62.479 63.200 -0.036 0.000 0.844 65 S HN 0.256 nan 8.310 nan 0.000 0.459 66 K N 1.085 121.470 120.400 -0.025 0.000 2.026 66 K HA -0.060 4.260 4.320 0.000 0.000 0.208 66 K C 1.986 178.581 176.600 -0.008 0.000 1.048 66 K CA 1.392 57.671 56.287 -0.013 0.000 0.929 66 K CB -0.265 32.227 32.500 -0.013 0.000 0.713 66 K HN 0.314 nan 8.250 nan 0.000 0.439 67 I N 0.870 121.431 120.570 -0.016 0.000 2.286 67 I HA -0.242 3.928 4.170 0.000 0.000 0.245 67 I C 2.487 178.596 176.117 -0.013 0.000 1.104 67 I CA 1.139 62.427 61.300 -0.019 0.000 1.397 67 I CB -0.216 37.767 38.000 -0.028 0.000 1.072 67 I HN 0.304 nan 8.210 nan 0.000 0.417 68 Q N 0.672 120.465 119.800 -0.012 0.000 2.084 68 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 68 Q C 2.433 178.435 176.000 0.005 0.000 0.978 68 Q CA 1.817 57.616 55.803 -0.007 0.000 0.844 68 Q CB -0.271 28.460 28.738 -0.011 0.000 0.898 68 Q HN 0.563 nan 8.270 nan 0.000 0.426 69 A N 1.234 124.057 122.820 0.005 0.000 1.930 69 A HA -0.196 4.125 4.320 0.000 0.000 0.217 69 A C 1.983 179.597 177.584 0.051 0.000 1.175 69 A CA 1.437 53.483 52.037 0.014 0.000 0.627 69 A CB -0.354 18.645 19.000 -0.002 0.000 0.815 69 A HN 0.202 nan 8.150 nan 0.000 0.443 70 K N -0.270 120.161 120.400 0.051 0.000 2.057 70 K HA -0.147 4.174 4.320 0.000 0.000 0.206 70 K C 2.255 178.897 176.600 0.070 0.000 1.050 70 K CA 1.300 57.637 56.287 0.082 0.000 0.935 70 K CB -0.170 32.359 32.500 0.049 0.000 0.715 70 K HN 0.444 nan 8.250 nan 0.000 0.439 71 R N 0.544 121.064 120.500 0.033 0.000 2.083 71 R HA -0.166 4.175 4.340 0.000 0.000 0.237 71 R C 2.372 178.699 176.300 0.044 0.000 1.137 71 R CA 1.776 57.891 56.100 0.025 0.000 0.951 71 R CB -0.259 30.043 30.300 0.004 0.000 0.851 71 R HN 0.024 nan 8.270 nan 0.000 0.434 72 K N 0.298 120.729 120.400 0.050 0.000 2.097 72 K HA -0.184 4.137 4.320 0.000 0.000 0.206 72 K C 1.850 178.513 176.600 0.104 0.000 1.049 72 K CA 1.690 58.010 56.287 0.055 0.000 0.933 72 K CB -0.400 32.121 32.500 0.035 0.000 0.717 72 K HN 0.392 nan 8.250 nan 0.000 0.442 73 H N -0.860 118.209 119.070 -0.002 0.000 2.321 73 H HA -0.088 4.468 4.556 0.000 0.000 0.300 73 H C 1.652 176.985 175.328 0.008 0.000 1.087 73 H CA 1.546 57.591 56.048 -0.005 0.000 1.319 73 H CB 0.268 30.027 29.762 -0.006 0.000 1.379 73 H HN 0.043 nan 8.280 nan 0.000 0.501 74 V N 1.257 121.169 119.914 -0.003 0.000 2.343 74 V HA -0.224 3.897 4.120 0.000 0.000 0.247 74 V C 2.123 178.231 176.094 0.023 0.000 1.051 74 V CA 2.106 64.377 62.300 -0.048 0.000 1.036 74 V CB -0.486 31.343 31.823 0.010 0.000 0.654 74 V HN 0.487 nan 8.190 nan 0.000 0.451 75 E N -0.050 120.175 120.200 0.042 0.000 2.085 75 E HA -0.253 4.098 4.350 0.000 0.000 0.194 75 E C 1.968 178.593 176.600 0.041 0.000 0.994 75 E CA 1.576 58.001 56.400 0.042 0.000 0.801 75 E CB -0.200 29.519 29.700 0.032 0.000 0.743 75 E HN 0.592 nan 8.360 nan 0.000 0.453 76 D N 0.032 120.461 120.400 0.050 0.000 2.117 76 D HA -0.115 4.526 4.640 0.000 0.000 0.198 76 D C 2.055 178.362 176.300 0.011 0.000 0.982 76 D CA 0.717 54.740 54.000 0.040 0.000 0.828 76 D CB -0.231 40.610 40.800 0.069 0.000 0.967 76 D HN 0.008 nan 8.370 nan 0.000 0.464 77 V N 0.571 120.487 119.914 0.005 0.000 2.343 77 V HA -0.197 3.923 4.120 0.000 0.000 0.247 77 V C 2.625 178.728 176.094 0.016 0.000 1.051 77 V CA 1.011 63.268 62.300 -0.072 0.000 1.036 77 V CB -0.366 31.399 31.823 -0.097 0.000 0.654 77 V HN 0.056 nan 8.190 nan 0.000 0.451 78 V N 0.276 120.257 119.914 0.112 0.000 2.295 78 V HA -0.256 3.864 4.120 0.000 0.000 0.246 78 V C 2.700 178.874 176.094 0.134 0.000 1.049 78 V CA 2.037 64.448 62.300 0.184 0.000 1.024 78 V CB -1.108 30.788 31.823 0.123 0.000 0.648 78 V HN 0.565 nan 8.190 nan 0.000 0.447 79 A N -0.601 122.260 122.820 0.067 0.000 1.933 79 A HA -0.277 4.044 4.320 0.000 0.000 0.218 79 A C 2.286 179.890 177.584 0.032 0.000 1.175 79 A CA 2.040 54.106 52.037 0.048 0.000 0.628 79 A CB -0.462 18.555 19.000 0.027 0.000 0.814 79 A HN 0.648 nan 8.150 nan 0.000 0.444 80 E N -1.567 118.620 120.200 -0.022 0.000 2.072 80 E HA -0.191 4.160 4.350 0.000 0.000 0.190 80 E C 1.713 178.260 176.600 -0.088 0.000 0.982 80 E CA 1.028 57.373 56.400 -0.091 0.000 0.803 80 E CB -0.248 29.336 29.700 -0.194 0.000 0.755 80 E HN 0.668 nan 8.360 nan 0.000 0.453 81 Y N 0.318 120.552 120.300 -0.109 0.000 2.165 81 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 81 Y C 2.338 178.288 175.900 0.083 0.000 1.155 81 Y CA 1.081 59.092 58.100 -0.149 0.000 1.164 81 Y CB -0.588 37.819 38.460 -0.089 0.000 0.978 81 Y HN -0.024 nan 8.280 nan 0.000 0.513 82 V N -0.149 119.911 119.914 0.242 0.000 2.295 82 V HA -0.310 3.810 4.120 0.000 0.000 0.246 82 V C 2.323 178.512 176.094 0.158 0.000 1.049 82 V CA 1.883 64.295 62.300 0.186 0.000 1.024 82 V CB -0.587 31.308 31.823 0.119 0.000 0.648 82 V HN 0.373 nan 8.190 nan 0.000 0.447 83 Q N -0.379 119.486 119.800 0.108 0.000 2.084 83 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 83 Q C 2.266 178.334 176.000 0.112 0.000 0.978 83 Q CA 1.549 57.402 55.803 0.083 0.000 0.844 83 Q CB -0.512 28.250 28.738 0.040 0.000 0.898 83 Q HN 0.560 nan 8.270 nan 0.000 0.426 84 L N 0.034 121.338 121.223 0.134 0.000 2.083 84 L HA -0.153 4.188 4.340 0.000 0.000 0.209 84 L C 2.396 179.479 176.870 0.355 0.000 1.083 84 L CA 1.069 56.029 54.840 0.200 0.000 0.752 84 L CB -0.570 41.550 42.059 0.102 0.000 0.899 84 L HN 0.117 nan 8.230 nan 0.000 0.433 85 A N -0.167 122.915 122.820 0.436 0.000 1.930 85 A HA -0.185 4.135 4.320 0.000 0.000 0.217 85 A C 2.160 179.833 177.584 0.148 0.000 1.175 85 A CA 1.375 53.580 52.037 0.279 0.000 0.627 85 A CB -0.334 18.808 19.000 0.237 0.000 0.815 85 A HN 0.431 nan 8.150 nan 0.000 0.443 86 E N -0.264 120.018 120.200 0.137 0.000 2.077 86 E HA -0.237 4.113 4.350 0.000 0.000 0.193 86 E C 2.243 178.894 176.600 0.085 0.000 0.989 86 E CA 1.421 57.879 56.400 0.096 0.000 0.800 86 E CB -0.215 29.534 29.700 0.082 0.000 0.746 86 E HN 0.729 nan 8.360 nan 0.000 0.452 87 Q N 0.274 120.128 119.800 0.090 0.000 2.124 87 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 87 Q C 2.152 178.186 176.000 0.057 0.000 0.977 87 Q CA 1.061 56.905 55.803 0.069 0.000 0.850 87 Q CB -0.095 28.684 28.738 0.068 0.000 0.901 87 Q HN -0.036 nan 8.270 nan 0.000 0.429 88 R N 0.009 120.549 120.500 0.067 0.000 2.237 88 R HA -0.072 4.268 4.340 0.000 0.000 0.219 88 R C 0.855 177.145 176.300 -0.016 0.000 1.080 88 R CA 1.443 57.545 56.100 0.003 0.000 0.995 88 R CB -0.283 30.015 30.300 -0.003 0.000 0.875 88 R HN 0.344 nan 8.270 nan 0.000 0.462 89 G N -1.316 107.529 108.800 0.075 0.000 2.148 89 G HA2 -0.199 3.761 3.960 0.000 0.000 0.203 89 G HA3 -0.199 3.761 3.960 0.000 0.000 0.203 89 G C -0.377 174.645 174.900 0.204 0.000 0.993 89 G CA -0.004 45.196 45.100 0.166 0.000 0.661 89 G HN 0.198 nan 8.290 nan 0.000 0.518 90 V N 0.990 120.983 119.914 0.132 0.000 2.479 90 V HA 0.133 4.254 4.120 0.000 0.000 0.281 90 V C 1.605 177.743 176.094 0.073 0.000 1.031 90 V CA 0.996 63.354 62.300 0.096 0.000 1.038 90 V CB 0.872 32.731 31.823 0.060 0.000 0.981 90 V HN 0.471 nan 8.190 nan 0.000 0.478 91 N N 2.604 121.336 118.700 0.052 0.000 2.270 91 N HA -0.041 4.699 4.740 0.000 0.000 0.181 91 N C 0.262 175.802 175.510 0.049 0.000 1.016 91 N CA 0.582 53.657 53.050 0.042 0.000 0.870 91 N CB 0.150 38.649 38.487 0.021 0.000 0.979 91 N HN 0.612 nan 8.380 nan 0.000 0.431 92 Q N 1.107 120.941 119.800 0.057 0.000 2.394 92 Q HA 0.372 4.712 4.340 0.000 0.000 0.261 92 Q C -1.537 174.517 176.000 0.090 0.000 1.023 92 Q CA -0.173 55.673 55.803 0.072 0.000 0.720 92 Q CB 2.356 31.138 28.738 0.072 0.000 1.241 92 Q HN -0.042 nan 8.270 nan 0.000 0.483 93 V N 2.832 122.797 119.914 0.086 0.000 2.760 93 V HA 0.653 4.773 4.120 0.000 0.000 0.309 93 V C -1.459 174.681 176.094 0.077 0.000 1.077 93 V CA -0.416 61.934 62.300 0.084 0.000 0.910 93 V CB 2.214 34.086 31.823 0.082 0.000 1.008 93 V HN 0.820 nan 8.190 nan 0.000 0.424 94 E N 7.117 127.350 120.200 0.054 0.000 2.356 94 E HA 0.659 5.009 4.350 0.000 0.000 0.275 94 E C -3.160 173.435 176.600 -0.009 0.000 0.904 94 E CA -2.271 54.152 56.400 0.039 0.000 0.757 94 E CB 2.747 32.492 29.700 0.075 0.000 1.232 94 E HN 0.461 nan 8.360 nan 0.000 0.442 95 P HA 0.217 nan 4.420 nan 0.000 0.278 95 P C -0.565 176.734 177.300 -0.000 0.000 1.238 95 P CA -0.502 62.604 63.100 0.010 0.000 0.794 95 P CB 0.896 32.615 31.700 0.031 0.000 0.955 96 L N 2.781 124.013 121.223 0.016 0.000 2.481 96 L HA 0.289 4.629 4.340 0.000 0.000 0.255 96 L C -0.456 176.540 176.870 0.210 0.000 1.192 96 L CA -0.723 54.187 54.840 0.117 0.000 0.924 96 L CB 1.582 43.678 42.059 0.063 0.000 1.179 96 L HN 0.044 nan 8.230 nan 0.000 0.491 97 V N 1.764 121.732 119.914 0.089 0.000 2.364 97 V HA 0.394 4.514 4.120 0.000 0.000 0.272 97 V C -0.385 175.711 176.094 0.003 0.000 1.036 97 V CA -0.177 62.175 62.300 0.086 0.000 0.880 97 V CB 0.826 32.665 31.823 0.026 0.000 0.991 97 V HN 0.358 nan 8.190 nan 0.000 0.460 98 Y N 2.744 123.032 120.300 -0.020 0.000 2.753 98 Y HA 0.718 5.268 4.550 0.001 0.000 0.324 98 Y C 0.400 176.286 175.900 -0.023 0.000 1.147 98 Y CA -1.024 57.062 58.100 -0.023 0.000 1.173 98 Y CB 1.919 40.358 38.460 -0.036 0.000 1.361 98 Y HN 0.687 nan 8.280 nan 0.000 0.545 99 E N -0.223 120.065 120.200 0.147 0.000 2.390 99 E HA 0.776 5.126 4.350 0.000 0.000 0.277 99 E C -1.113 175.534 176.600 0.079 0.000 0.939 99 E CA -1.234 55.210 56.400 0.074 0.000 0.769 99 E CB 2.707 32.422 29.700 0.025 0.000 1.251 99 E HN 0.851 nan 8.360 nan 0.000 0.450 100 G N -0.442 108.408 108.800 0.084 0.000 2.350 100 G HA2 0.349 4.309 3.960 0.000 0.000 0.305 100 G HA3 0.349 4.309 3.960 0.000 0.000 0.305 100 G C 0.091 175.094 174.900 0.171 0.000 1.479 100 G CA -0.327 44.827 45.100 0.090 0.000 0.949 100 G HN 0.736 nan 8.290 nan 0.000 0.651 101 G N -1.127 107.748 108.800 0.125 0.000 2.623 101 G HA2 0.296 4.257 3.960 0.000 0.000 0.214 101 G HA3 0.296 4.257 3.960 0.000 0.000 0.214 101 G C 0.255 175.176 174.900 0.036 0.000 1.138 101 G CA 1.208 46.401 45.100 0.155 0.000 0.794 101 G HN 0.670 nan 8.290 nan 0.000 0.535 102 D N 0.427 120.824 120.400 -0.006 0.000 2.462 102 D HA 0.326 4.966 4.640 0.000 0.000 0.249 102 D C 1.319 177.558 176.300 -0.103 0.000 1.117 102 D CA -0.561 53.404 54.000 -0.059 0.000 0.900 102 D CB 1.494 42.274 40.800 -0.033 0.000 1.039 102 D HN -0.107 nan 8.370 nan 0.000 0.516 103 V N 3.227 123.025 119.914 -0.193 0.000 2.358 103 V HA -0.195 3.925 4.120 0.000 0.000 0.246 103 V C 1.529 177.491 176.094 -0.220 0.000 1.047 103 V CA 1.622 63.744 62.300 -0.296 0.000 1.035 103 V CB -0.320 31.151 31.823 -0.587 0.000 0.658 103 V HN 0.456 nan 8.190 nan 0.000 0.452 104 D N 0.173 120.486 120.400 -0.145 0.000 2.116 104 D HA -0.225 4.415 4.640 0.000 0.000 0.193 104 D C 1.918 178.164 176.300 -0.090 0.000 0.998 104 D CA 1.847 55.789 54.000 -0.097 0.000 0.836 104 D CB -0.312 40.453 40.800 -0.058 0.000 0.951 104 D HN 0.535 nan 8.370 nan 0.000 0.449 105 D N -0.544 119.809 120.400 -0.077 0.000 2.117 105 D HA -0.106 4.534 4.640 0.000 0.000 0.198 105 D C 1.924 178.180 176.300 -0.072 0.000 0.982 105 D CA 0.642 54.606 54.000 -0.060 0.000 0.828 105 D CB 0.149 40.926 40.800 -0.039 0.000 0.967 105 D HN -0.027 nan 8.370 nan 0.000 0.464 106 V N 0.549 120.409 119.914 -0.090 0.000 2.287 106 V HA -0.240 3.880 4.120 0.000 0.000 0.248 106 V C 2.443 178.427 176.094 -0.182 0.000 1.053 106 V CA 1.404 63.641 62.300 -0.105 0.000 1.027 106 V CB -0.417 31.353 31.823 -0.089 0.000 0.646 106 V HN 0.332 nan 8.190 nan 0.000 0.447 107 I N -0.624 119.831 120.570 -0.191 0.000 2.202 107 I HA -0.234 3.937 4.170 0.000 0.000 0.242 107 I C 2.275 178.305 176.117 -0.145 0.000 1.091 107 I CA 1.566 62.744 61.300 -0.202 0.000 1.368 107 I CB -0.268 37.633 38.000 -0.166 0.000 1.058 107 I HN 0.248 nan 8.210 nan 0.000 0.410 108 L N -0.053 121.109 121.223 -0.101 0.000 2.109 108 L HA -0.135 4.206 4.340 0.000 0.000 0.207 108 L C 2.261 179.096 176.870 -0.058 0.000 1.086 108 L CA 1.081 55.881 54.840 -0.067 0.000 0.760 108 L CB -0.337 41.693 42.059 -0.049 0.000 0.910 108 L HN 0.229 nan 8.230 nan 0.000 0.437 109 E N -1.013 119.151 120.200 -0.061 0.000 2.447 109 E HA 0.013 4.363 4.350 0.000 0.000 0.204 109 E C 1.748 178.327 176.600 -0.034 0.000 0.977 109 E CA 0.343 56.721 56.400 -0.037 0.000 0.950 109 E CB 0.539 30.226 29.700 -0.022 0.000 0.975 109 E HN 0.557 nan 8.360 nan 0.000 0.496 110 Q N -0.157 119.598 119.800 -0.076 0.000 2.606 110 Q HA 0.109 4.449 4.340 0.000 0.000 0.215 110 Q C 2.223 178.111 176.000 -0.187 0.000 0.908 110 Q CA 0.390 56.154 55.803 -0.065 0.000 0.908 110 Q CB 0.499 29.232 28.738 -0.008 0.000 1.120 110 Q HN -0.024 nan 8.270 nan 0.000 0.628 111 V N 1.517 121.176 119.914 -0.425 0.000 2.283 111 V HA -0.219 3.901 4.120 0.000 0.000 0.243 111 V C 2.203 178.221 176.094 -0.127 0.000 1.039 111 V CA 1.585 63.579 62.300 -0.511 0.000 1.016 111 V CB -0.451 31.016 31.823 -0.592 0.000 0.650 111 V HN 0.306 nan 8.190 nan 0.000 0.449 112 I N 0.231 120.749 120.570 -0.087 0.000 2.179 112 I HA -0.155 4.015 4.170 0.000 0.000 0.242 112 I C -0.215 175.912 176.117 0.017 0.000 1.088 112 I CA 1.740 63.039 61.300 -0.001 0.000 1.357 112 I CB -1.371 36.618 38.000 -0.019 0.000 1.051 112 I HN 0.365 nan 8.210 nan 0.000 0.409 113 P HA -0.116 nan 4.420 nan 0.000 0.221 113 P C 1.195 178.518 177.300 0.038 0.000 1.150 113 P CA 1.297 64.405 63.100 0.013 0.000 0.800 113 P CB 0.055 31.760 31.700 0.009 0.000 0.787 114 E N -1.749 118.495 120.200 0.073 0.000 2.060 114 E HA -0.086 4.264 4.350 0.000 0.000 0.189 114 E C 1.582 178.279 176.600 0.162 0.000 0.974 114 E CA 0.767 57.244 56.400 0.128 0.000 0.808 114 E CB -0.466 29.358 29.700 0.207 0.000 0.768 114 E HN 0.187 nan 8.360 nan 0.000 0.453 115 F N 1.331 121.297 119.950 0.026 0.000 2.569 115 F HA 0.110 4.637 4.527 0.000 0.000 0.295 115 F C 0.034 175.840 175.800 0.009 0.000 1.115 115 F CA 0.679 58.695 58.000 0.026 0.000 1.450 115 F CB 0.310 39.322 39.000 0.020 0.000 1.107 115 F HN -0.257 nan 8.300 nan 0.000 0.563 116 K N 0.592 120.955 120.400 -0.062 0.000 3.244 116 K HA -0.156 4.164 4.320 0.000 0.000 0.270 116 K C -2.540 173.943 176.600 -0.195 0.000 1.016 116 K CA 0.327 56.537 56.287 -0.129 0.000 0.754 116 K CB -2.100 30.315 32.500 -0.142 0.000 1.326 116 K HN 0.276 nan 8.250 nan 0.000 0.465 117 P HA 0.032 nan 4.420 nan 0.000 0.274 117 P C -0.109 177.195 177.300 0.007 0.000 1.237 117 P CA 0.174 63.283 63.100 0.015 0.000 0.793 117 P CB 0.704 32.536 31.700 0.220 0.000 0.977 118 D N -0.036 120.378 120.400 0.023 0.000 2.398 118 D HA 0.169 4.809 4.640 0.000 0.000 0.210 118 D C 0.048 176.322 176.300 -0.043 0.000 1.094 118 D CA 0.047 54.083 54.000 0.059 0.000 0.839 118 D CB -0.208 40.687 40.800 0.157 0.000 0.963 118 D HN 0.130 nan 8.370 nan 0.000 0.506 119 L N 0.591 121.720 121.223 -0.157 0.000 2.436 119 L HA 0.510 4.850 4.340 0.000 0.000 0.268 119 L C -1.905 174.872 176.870 -0.156 0.000 0.974 119 L CA -0.993 53.625 54.840 -0.371 0.000 0.826 119 L CB 2.242 43.841 42.059 -0.767 0.000 1.291 119 L HN 0.047 nan 8.230 nan 0.000 0.406 120 L N 5.651 126.799 121.223 -0.125 0.000 2.296 120 L HA 0.774 5.115 4.340 0.000 0.000 0.286 120 L C -1.216 175.622 176.870 -0.054 0.000 1.023 120 L CA -0.567 54.236 54.840 -0.061 0.000 0.812 120 L CB 1.625 43.659 42.059 -0.041 0.000 1.223 120 L HN 0.504 nan 8.230 nan 0.000 0.421 121 V N 3.870 123.770 119.914 -0.024 0.000 2.459 121 V HA 0.657 4.777 4.120 0.000 0.000 0.295 121 V C -0.051 176.047 176.094 0.007 0.000 1.029 121 V CA -0.369 61.938 62.300 0.013 0.000 0.874 121 V CB 1.708 33.565 31.823 0.055 0.000 0.985 121 V HN 0.837 nan 8.190 nan 0.000 0.438 122 T N 2.691 117.253 114.554 0.013 0.000 2.889 122 T HA 0.614 4.964 4.350 0.000 0.000 0.315 122 T C 0.011 174.720 174.700 0.015 0.000 1.291 122 T CA 0.086 62.194 62.100 0.015 0.000 1.028 122 T CB 1.623 70.506 68.868 0.024 0.000 1.235 122 T HN 1.052 nan 8.240 nan 0.000 0.491 123 G N 0.993 109.802 108.800 0.015 0.000 2.544 123 G HA2 0.480 4.441 3.960 0.000 0.000 0.242 123 G HA3 0.480 4.441 3.960 0.000 0.000 0.242 123 G C 1.264 176.164 174.900 0.001 0.000 1.247 123 G CA 0.066 45.174 45.100 0.013 0.000 0.840 123 G HN 1.034 nan 8.290 nan 0.000 0.578 124 A N 0.720 123.539 122.820 -0.002 0.000 2.125 124 A HA -0.009 4.312 4.320 0.000 0.000 0.219 124 A C 1.690 179.265 177.584 -0.014 0.000 1.156 124 A CA 1.728 53.760 52.037 -0.008 0.000 0.671 124 A CB -0.034 18.961 19.000 -0.008 0.000 0.794 124 A HN 0.504 nan 8.150 nan 0.000 0.459 125 D N -0.694 119.695 120.400 -0.019 0.000 2.360 125 D HA 0.063 4.703 4.640 0.000 0.000 0.210 125 D C 0.144 176.404 176.300 -0.067 0.000 1.047 125 D CA 0.392 54.371 54.000 -0.034 0.000 0.854 125 D CB -0.164 40.619 40.800 -0.028 0.000 0.936 125 D HN 0.210 nan 8.370 nan 0.000 0.514 126 T N 2.236 116.747 114.554 -0.071 0.000 2.871 126 T HA 0.172 4.522 4.350 0.000 0.000 0.296 126 T C 0.418 175.009 174.700 -0.182 0.000 0.998 126 T CA 0.306 62.319 62.100 -0.144 0.000 1.162 126 T CB 0.300 69.127 68.868 -0.069 0.000 0.947 126 T HN 0.274 nan 8.240 nan 0.000 0.536 127 E N 1.884 121.852 120.200 -0.387 0.000 2.392 127 E HA 0.497 4.848 4.350 0.000 0.000 0.279 127 E C -1.815 174.419 176.600 -0.610 0.000 0.964 127 E CA -1.052 55.164 56.400 -0.307 0.000 0.777 127 E CB 1.123 30.741 29.700 -0.136 0.000 1.249 127 E HN 0.399 nan 8.360 nan 0.000 0.449 128 F N 1.733 121.659 119.950 -0.039 0.000 2.564 128 F HA 0.359 4.886 4.527 0.000 0.000 0.368 128 F C -2.014 173.731 175.800 -0.092 0.000 1.127 128 F CA -2.088 55.877 58.000 -0.059 0.000 1.170 128 F CB 1.851 40.758 39.000 -0.154 0.000 1.397 128 F HN 0.399 nan 8.300 nan 0.000 0.493 129 P HA -0.197 nan 4.420 nan 0.000 0.221 129 P C 1.611 178.967 177.300 0.094 0.000 1.145 129 P CA 1.353 64.492 63.100 0.064 0.000 0.795 129 P CB -0.183 31.551 31.700 0.057 0.000 0.775 130 H N -2.413 116.723 119.070 0.110 0.000 2.546 130 H HA 0.138 4.694 4.556 0.000 0.000 0.277 130 H C 0.609 175.981 175.328 0.074 0.000 1.004 130 H CA 0.327 56.426 56.048 0.086 0.000 1.231 130 H CB -0.131 29.686 29.762 0.090 0.000 1.382 130 H HN -0.022 nan 8.280 nan 0.000 0.580 131 S N 0.298 115.796 115.700 -0.336 0.000 2.632 131 S HA 0.119 4.590 4.470 0.000 0.000 0.267 131 S C 1.255 175.804 174.600 -0.086 0.000 1.276 131 S CA -0.629 57.401 58.200 -0.284 0.000 0.998 131 S CB 1.355 64.382 63.200 -0.287 0.000 0.953 131 S HN 0.425 nan 8.310 nan 0.000 0.547 132 K N 0.293 120.657 120.400 -0.060 0.000 2.074 132 K HA -0.121 4.199 4.320 0.000 0.000 0.209 132 K C 0.531 177.121 176.600 -0.016 0.000 1.048 132 K CA 1.273 57.546 56.287 -0.023 0.000 0.926 132 K CB -0.174 32.313 32.500 -0.021 0.000 0.713 132 K HN 0.518 nan 8.250 nan 0.000 0.444 133 I N -0.359 120.198 120.570 -0.022 0.000 2.404 133 I HA 0.274 4.444 4.170 0.000 0.000 0.293 133 I C -0.972 175.145 176.117 -0.001 0.000 0.992 133 I CA -0.832 60.463 61.300 -0.008 0.000 1.149 133 I CB 1.448 39.443 38.000 -0.007 0.000 1.315 133 I HN -0.012 nan 8.210 nan 0.000 0.446 134 A N 5.168 127.990 122.820 0.003 0.000 2.302 134 A HA 0.902 5.222 4.320 0.000 0.000 0.285 134 A C 0.423 178.011 177.584 0.007 0.000 1.105 134 A CA 0.371 52.412 52.037 0.007 0.000 0.816 134 A CB -0.030 18.974 19.000 0.006 0.000 1.067 134 A HN 1.931 nan 8.150 nan 0.000 0.489 135 G N -0.955 107.848 108.800 0.005 0.000 2.525 135 G HA2 0.465 4.425 3.960 0.000 0.000 0.685 135 G HA3 0.465 4.425 3.960 0.000 0.000 0.685 135 G C 0.089 174.991 174.900 0.003 0.000 1.290 135 G CA -0.242 44.858 45.100 -0.000 0.000 0.915 135 G HN 2.265 nan 8.290 nan 0.000 0.548 136 A N -0.541 122.278 122.820 -0.003 0.000 2.548 136 A HA 0.480 4.801 4.320 0.000 0.000 0.247 136 A C 1.607 179.203 177.584 0.020 0.000 1.067 136 A CA 0.815 52.851 52.037 -0.002 0.000 0.757 136 A CB 0.130 19.126 19.000 -0.007 0.000 0.996 136 A HN 1.749 nan 8.150 nan 0.000 0.504 137 I N 3.010 123.608 120.570 0.048 0.000 2.546 137 I HA -0.048 4.122 4.170 0.000 0.000 0.255 137 I C 2.143 178.287 176.117 0.044 0.000 1.163 137 I CA 1.550 62.895 61.300 0.075 0.000 1.457 137 I CB -0.157 37.950 38.000 0.178 0.000 1.092 137 I HN 0.759 nan 8.210 nan 0.000 0.434 138 G N 1.698 110.517 108.800 0.032 0.000 2.491 138 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 138 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 138 G C -0.687 174.216 174.900 0.006 0.000 1.180 138 G CA 0.963 46.073 45.100 0.017 0.000 0.774 138 G HN 0.335 nan 8.290 nan 0.000 0.562 139 P HA -0.002 nan 4.420 nan 0.000 0.220 139 P C 1.937 179.237 177.300 -0.000 0.000 1.148 139 P CA 0.808 63.908 63.100 -0.001 0.000 0.803 139 P CB 0.004 31.703 31.700 -0.002 0.000 0.782 140 R N -0.583 119.919 120.500 0.003 0.000 2.075 140 R HA -0.015 4.325 4.340 0.000 0.000 0.232 140 R C 2.272 178.569 176.300 -0.004 0.000 1.126 140 R CA 1.113 57.213 56.100 0.000 0.000 0.963 140 R CB -1.155 29.147 30.300 0.003 0.000 0.858 140 R HN 0.264 nan 8.270 nan 0.000 0.435 141 L N 0.395 121.617 121.223 -0.002 0.000 2.141 141 L HA -0.096 4.244 4.340 0.000 0.000 0.209 141 L C 2.691 179.555 176.870 -0.011 0.000 1.094 141 L CA 0.986 55.820 54.840 -0.009 0.000 0.763 141 L CB -0.570 41.484 42.059 -0.008 0.000 0.908 141 L HN 0.221 nan 8.230 nan 0.000 0.437 142 A N 0.123 122.938 122.820 -0.008 0.000 1.972 142 A HA -0.242 4.078 4.320 0.000 0.000 0.219 142 A C 2.450 180.030 177.584 -0.006 0.000 1.169 142 A CA 1.791 53.822 52.037 -0.009 0.000 0.635 142 A CB -0.508 18.487 19.000 -0.008 0.000 0.810 142 A HN 0.367 nan 8.150 nan 0.000 0.446 143 R N -0.517 119.980 120.500 -0.006 0.000 2.075 143 R HA 0.002 4.342 4.340 0.000 0.000 0.226 143 R C 1.816 178.112 176.300 -0.006 0.000 1.114 143 R CA 1.491 57.588 56.100 -0.005 0.000 0.972 143 R CB -0.113 30.185 30.300 -0.004 0.000 0.869 143 R HN 0.451 nan 8.270 nan 0.000 0.437 144 K N -0.361 120.034 120.400 -0.008 0.000 2.334 144 K HA 0.217 4.537 4.320 0.000 0.000 0.195 144 K C 0.396 176.989 176.600 -0.012 0.000 1.045 144 K CA 0.259 56.540 56.287 -0.010 0.000 1.004 144 K CB 0.688 33.180 32.500 -0.013 0.000 0.837 144 K HN 0.105 nan 8.250 nan 0.000 0.510 145 A N 2.512 125.325 122.820 -0.013 0.000 2.386 145 A HA 0.148 4.469 4.320 0.000 0.000 0.248 145 A C -1.647 175.932 177.584 -0.008 0.000 1.082 145 A CA -0.912 51.116 52.037 -0.014 0.000 0.789 145 A CB -0.078 18.911 19.000 -0.018 0.000 1.025 145 A HN 0.039 nan 8.150 nan 0.000 0.490 146 P HA 0.163 nan 4.420 nan 0.000 0.255 146 P C -0.033 177.271 177.300 0.007 0.000 1.248 146 P CA 0.444 63.544 63.100 -0.000 0.000 0.807 146 P CB -0.400 31.298 31.700 -0.002 0.000 1.150 147 I N -4.694 115.878 120.570 0.004 0.000 3.170 147 I HA 0.541 4.711 4.170 0.000 0.000 0.312 147 I C -0.332 175.787 176.117 0.003 0.000 1.085 147 I CA -1.401 59.906 61.300 0.012 0.000 0.999 147 I CB 1.700 39.701 38.000 0.002 0.000 1.233 147 I HN -0.425 nan 8.210 nan 0.000 0.467 148 S N 1.339 117.042 115.700 0.006 0.000 2.562 148 S HA 0.422 4.892 4.470 0.000 0.000 0.281 148 S C -0.252 174.293 174.600 -0.093 0.000 1.333 148 S CA -0.439 57.747 58.200 -0.024 0.000 1.052 148 S CB 0.946 64.136 63.200 -0.017 0.000 0.884 148 S HN 0.397 nan 8.310 nan 0.000 0.506 149 V N 4.135 124.012 119.914 -0.062 0.000 2.623 149 V HA 0.457 4.577 4.120 0.000 0.000 0.304 149 V C -0.432 175.632 176.094 -0.050 0.000 1.054 149 V CA -0.594 61.670 62.300 -0.060 0.000 0.882 149 V CB 1.690 33.493 31.823 -0.033 0.000 1.002 149 V HN 0.843 nan 8.190 nan 0.000 0.424 150 I N 5.134 125.671 120.570 -0.054 0.000 2.378 150 I HA 0.580 4.751 4.170 0.000 0.000 0.291 150 I C -0.847 175.249 176.117 -0.034 0.000 0.992 150 I CA -0.570 60.702 61.300 -0.048 0.000 1.154 150 I CB 1.612 39.574 38.000 -0.062 0.000 1.315 150 I HN 0.393 nan 8.210 nan 0.000 0.448 151 V N 8.300 128.192 119.914 -0.036 0.000 2.333 151 V HA 0.275 4.395 4.120 0.000 0.000 0.274 151 V C 0.017 176.089 176.094 -0.036 0.000 1.028 151 V CA -0.511 61.774 62.300 -0.025 0.000 0.851 151 V CB 1.257 33.069 31.823 -0.019 0.000 1.000 151 V HN 0.457 nan 8.190 nan 0.000 0.456 152 V N 7.015 126.913 119.914 -0.026 0.000 2.439 152 V HA 0.534 4.654 4.120 0.000 0.000 0.282 152 V C 0.406 176.492 176.094 -0.014 0.000 1.039 152 V CA -0.495 61.785 62.300 -0.033 0.000 0.913 152 V CB 1.431 33.250 31.823 -0.007 0.000 0.983 152 V HN 0.830 nan 8.190 nan 0.000 0.460 153 R N 0.000 120.488 120.500 -0.021 0.000 2.786 153 R HA 0.000 4.340 4.340 0.000 0.000 0.208 153 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 153 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 153 R HN 0.000 nan 8.270 nan 0.000 0.535