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 3mxw_1_A DATA FIRST_RESID 39 DATA SEQUENCE LTPLAYKQFI PNVAEKTLGA SGRYEGKISR NSERFKELTP NYNPDIIFKD DATA SEQUENCE EENTGADRLM TQRCKDKLNA LAISVMNQWP GVKLRVTEGW DEDGHHSEES DATA SEQUENCE LHYEGRAVDI TTSDRDRSKY GMLARLAVEA GFDWVYYESK AHIHCSVKAE DATA SEQUENCE NSV 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 39 L HA 0.000 nan 4.340 nan 0.000 0.249 39 L C 0.000 176.869 176.870 -0.002 0.000 1.165 39 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 39 L CB 0.000 42.041 42.059 -0.031 0.000 0.961 40 T N -0.109 114.451 114.554 0.009 0.000 2.859 40 T HA 0.735 5.085 4.350 -0.000 0.000 0.281 40 T C -2.660 172.063 174.700 0.037 0.000 1.005 40 T CA -2.151 59.962 62.100 0.022 0.000 1.025 40 T CB 1.862 70.742 68.868 0.020 0.000 0.977 40 T HN 0.108 nan 8.240 nan 0.000 0.458 41 P HA 0.290 nan 4.420 nan 0.000 0.272 41 P C -0.485 176.871 177.300 0.093 0.000 1.223 41 P CA -0.711 62.439 63.100 0.084 0.000 0.784 41 P CB 0.319 32.087 31.700 0.114 0.000 0.923 42 L N 1.514 122.804 121.223 0.110 0.000 2.426 42 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 42 L C 0.965 177.987 176.870 0.253 0.000 1.169 42 L CA 0.292 55.219 54.840 0.145 0.000 0.836 42 L CB -0.358 41.785 42.059 0.140 0.000 1.112 42 L HN 0.413 nan 8.230 nan 0.000 0.465 43 A N 2.654 125.569 122.820 0.158 0.000 2.332 43 A HA 0.188 4.508 4.320 -0.000 0.000 0.258 43 A C -0.616 177.004 177.584 0.061 0.000 1.087 43 A CA -0.311 51.796 52.037 0.116 0.000 0.802 43 A CB -0.167 18.851 19.000 0.029 0.000 1.042 43 A HN 0.542 nan 8.150 nan 0.000 0.489 44 Y N 1.465 121.560 120.300 -0.341 0.000 2.717 44 Y HA 0.092 4.642 4.550 -0.000 0.000 0.330 44 Y C 1.074 176.774 175.900 -0.334 0.000 1.217 44 Y CA 1.039 58.681 58.100 -0.763 0.000 1.506 44 Y CB 0.256 38.337 38.460 -0.632 0.000 1.268 44 Y HN 0.851 nan 8.280 nan 0.000 0.561 45 K N 1.803 121.716 120.400 -0.811 0.000 3.547 45 K HA -0.328 3.992 4.320 -0.000 0.000 0.309 45 K C 0.069 176.707 176.600 0.063 0.000 1.324 45 K CA 1.293 57.363 56.287 -0.361 0.000 0.988 45 K CB -1.375 30.894 32.500 -0.386 0.000 1.261 45 K HN 0.934 nan 8.250 nan 0.000 0.444 46 Q N 0.273 120.071 119.800 -0.005 0.000 2.340 46 Q HA 0.383 4.723 4.340 -0.000 0.000 0.249 46 Q C -0.364 175.679 176.000 0.072 0.000 0.957 46 Q CA -0.318 55.440 55.803 -0.074 0.000 0.882 46 Q CB 0.449 29.148 28.738 -0.064 0.000 1.235 46 Q HN 0.158 nan 8.270 nan 0.000 0.439 47 F N 1.777 121.705 119.950 -0.038 0.000 2.576 47 F HA 0.727 5.254 4.527 0.000 0.000 0.313 47 F C -1.153 174.529 175.800 -0.196 0.000 1.078 47 F CA -1.200 56.634 58.000 -0.276 0.000 0.921 47 F CB 1.063 39.695 39.000 -0.614 0.000 1.232 47 F HN 0.282 nan 8.300 nan 0.000 0.459 48 I N 3.446 123.961 120.570 -0.092 0.000 2.533 48 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 48 I C -2.400 173.767 176.117 0.083 0.000 1.056 48 I CA -2.368 58.942 61.300 0.017 0.000 1.057 48 I CB 2.867 40.867 38.000 -0.000 0.000 1.240 48 I HN 0.402 nan 8.210 nan 0.000 0.423 49 P HA 0.003 nan 4.420 nan 0.000 0.271 49 P C -0.550 176.963 177.300 0.354 0.000 1.233 49 P CA -0.313 62.928 63.100 0.237 0.000 0.789 49 P CB 0.663 32.503 31.700 0.232 0.000 0.951 50 N N 0.725 119.560 118.700 0.224 0.000 3.243 50 N HA 0.176 4.916 4.740 -0.000 0.000 0.310 50 N C -0.564 175.190 175.510 0.407 0.000 1.313 50 N CA -0.143 53.030 53.050 0.205 0.000 1.204 50 N CB -1.143 37.334 38.487 -0.016 0.000 1.483 50 N HN 0.189 nan 8.380 nan 0.000 0.553 51 V N -2.574 117.702 119.914 0.604 0.000 3.159 51 V HA 0.831 4.951 4.120 -0.000 0.000 0.308 51 V C 0.095 176.326 176.094 0.228 0.000 1.190 51 V CA -1.605 60.918 62.300 0.371 0.000 1.037 51 V CB 0.912 32.848 31.823 0.188 0.000 1.060 51 V HN 0.164 nan 8.190 nan 0.000 0.437 52 A N 0.389 123.167 122.820 -0.071 0.000 2.531 52 A HA 0.258 4.578 4.320 -0.000 0.000 0.236 52 A C 1.208 178.362 177.584 -0.717 0.000 1.062 52 A CA 0.791 52.577 52.037 -0.418 0.000 0.760 52 A CB -0.150 18.660 19.000 -0.316 0.000 0.995 52 A HN 1.219 nan 8.150 nan 0.000 0.501 53 E N 1.276 120.592 120.200 -1.474 0.000 2.114 53 E HA -0.224 4.126 4.350 -0.000 0.000 0.199 53 E C 0.850 176.993 176.600 -0.762 0.000 1.008 53 E CA 1.786 57.085 56.400 -1.834 0.000 0.810 53 E CB -0.023 28.513 29.700 -1.940 0.000 0.739 53 E HN 0.642 nan 8.360 nan 0.000 0.456 54 K N 0.891 120.980 120.400 -0.517 0.000 2.458 54 K HA 0.029 4.349 4.320 -0.000 0.000 0.194 54 K C 0.626 177.119 176.600 -0.178 0.000 1.024 54 K CA 0.525 56.651 56.287 -0.268 0.000 1.108 54 K CB 0.425 32.805 32.500 -0.199 0.000 0.846 54 K HN 0.257 nan 8.250 nan 0.000 0.518 55 T N -1.428 113.009 114.554 -0.194 0.000 2.874 55 T HA 0.145 4.495 4.350 -0.000 0.000 0.281 55 T C 1.266 175.930 174.700 -0.060 0.000 0.994 55 T CA -0.771 61.268 62.100 -0.103 0.000 1.015 55 T CB 1.170 69.991 68.868 -0.078 0.000 1.028 55 T HN -0.103 nan 8.240 nan 0.000 0.523 56 L N 2.018 123.225 121.223 -0.027 0.000 2.079 56 L HA 0.162 4.501 4.340 -0.000 0.000 0.210 56 L C 2.518 179.395 176.870 0.012 0.000 1.081 56 L CA 2.333 57.169 54.840 -0.007 0.000 0.752 56 L CB -1.373 40.685 42.059 -0.001 0.000 0.896 56 L HN 0.998 nan 8.230 nan 0.000 0.433 57 G N -1.752 107.062 108.800 0.024 0.000 2.509 57 G HA2 0.078 4.038 3.960 -0.000 0.000 0.218 57 G HA3 0.078 4.038 3.960 -0.000 0.000 0.218 57 G C 0.935 175.887 174.900 0.086 0.000 1.124 57 G CA 0.777 45.910 45.100 0.055 0.000 0.776 57 G HN 0.654 nan 8.290 nan 0.000 0.547 58 A N -0.141 122.718 122.820 0.065 0.000 3.245 58 A HA 0.640 4.960 4.320 -0.000 0.000 0.202 58 A C 2.009 179.636 177.584 0.072 0.000 1.796 58 A CA 0.899 53.005 52.037 0.115 0.000 1.861 58 A CB -0.358 18.663 19.000 0.036 0.000 1.445 58 A HN 0.075 nan 8.150 nan 0.000 0.438 59 S N -0.906 114.796 115.700 0.004 0.000 2.503 59 S HA 0.432 4.902 4.470 -0.000 0.000 0.217 59 S C 0.925 175.518 174.600 -0.011 0.000 0.999 59 S CA 0.859 59.075 58.200 0.026 0.000 0.914 59 S CB -0.190 63.038 63.200 0.047 0.000 0.782 59 S HN 1.956 nan 8.310 nan 0.000 0.520 60 G N 1.725 110.493 108.800 -0.053 0.000 2.796 60 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.571 60 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.571 60 G C -0.657 174.223 174.900 -0.033 0.000 1.370 60 G CA -0.924 44.153 45.100 -0.038 0.000 0.856 60 G HN 0.376 nan 8.290 nan 0.000 0.538 61 R N -0.860 119.633 120.500 -0.011 0.000 2.679 61 R HA 0.250 4.590 4.340 -0.000 0.000 0.268 61 R C 0.237 176.582 176.300 0.075 0.000 1.044 61 R CA -0.242 55.871 56.100 0.021 0.000 1.105 61 R CB 0.342 30.654 30.300 0.020 0.000 0.989 61 R HN 0.568 nan 8.270 nan 0.000 0.447 62 Y N 1.917 122.196 120.300 -0.034 0.000 2.544 62 Y HA -0.073 4.477 4.550 -0.000 0.000 0.330 62 Y C 0.835 176.742 175.900 0.013 0.000 1.136 62 Y CA 0.484 58.581 58.100 -0.006 0.000 1.417 62 Y CB 0.587 39.047 38.460 -0.001 0.000 1.229 62 Y HN 0.642 nan 8.280 nan 0.000 0.532 63 E N 3.615 123.626 120.200 -0.315 0.000 2.276 63 E HA 0.268 4.618 4.350 -0.000 0.000 0.193 63 E C 0.337 176.684 176.600 -0.421 0.000 0.983 63 E CA 0.595 56.833 56.400 -0.270 0.000 0.861 63 E CB 0.315 29.924 29.700 -0.151 0.000 0.817 63 E HN 0.895 nan 8.360 nan 0.000 0.485 64 G N 1.564 109.841 108.800 -0.872 0.000 2.307 64 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.348 64 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.348 64 G C -1.266 173.406 174.900 -0.381 0.000 1.603 64 G CA -0.988 43.724 45.100 -0.648 0.000 0.961 64 G HN -0.027 nan 8.290 nan 0.000 0.686 65 K N 0.590 120.973 120.400 -0.029 0.000 2.489 65 K HA 0.266 4.586 4.320 -0.000 0.000 0.278 65 K C 0.049 176.758 176.600 0.181 0.000 1.000 65 K CA 0.075 56.499 56.287 0.229 0.000 1.012 65 K CB 0.177 32.811 32.500 0.225 0.000 0.903 65 K HN 0.362 nan 8.250 nan 0.000 0.485 66 I N 4.401 125.164 120.570 0.323 0.000 2.328 66 I HA 0.049 4.219 4.170 -0.000 0.000 0.287 66 I C 0.135 176.537 176.117 0.475 0.000 1.012 66 I CA -0.480 61.026 61.300 0.343 0.000 1.195 66 I CB 1.547 39.757 38.000 0.351 0.000 1.350 66 I HN 0.648 nan 8.210 nan 0.000 0.464 67 S N 5.565 121.425 115.700 0.267 0.000 2.654 67 S HA 0.418 4.888 4.470 -0.000 0.000 0.283 67 S C 1.028 175.617 174.600 -0.019 0.000 1.180 67 S CA -0.786 57.537 58.200 0.205 0.000 1.021 67 S CB 2.146 65.388 63.200 0.070 0.000 1.018 67 S HN 0.715 nan 8.310 nan 0.000 0.532 68 R N 0.988 121.364 120.500 -0.208 0.000 2.119 68 R HA -0.128 4.212 4.340 -0.000 0.000 0.246 68 R C 0.499 176.445 176.300 -0.589 0.000 1.146 68 R CA 1.827 57.381 56.100 -0.910 0.000 0.962 68 R CB -0.464 29.537 30.300 -0.499 0.000 0.863 68 R HN 0.679 nan 8.270 nan 0.000 0.442 69 N N 0.477 119.038 118.700 -0.232 0.000 2.413 69 N HA -0.015 4.725 4.740 -0.000 0.000 0.207 69 N C -0.821 174.666 175.510 -0.039 0.000 1.206 69 N CA 0.349 53.333 53.050 -0.111 0.000 0.832 69 N CB 0.606 39.053 38.487 -0.067 0.000 1.037 69 N HN 0.264 nan 8.380 nan 0.000 0.467 70 S N -1.522 114.172 115.700 -0.011 0.000 2.638 70 S HA 0.371 4.841 4.470 -0.000 0.000 0.298 70 S C 1.047 175.697 174.600 0.083 0.000 1.111 70 S CA -0.630 57.597 58.200 0.046 0.000 1.027 70 S CB 2.437 65.678 63.200 0.068 0.000 1.064 70 S HN -0.092 nan 8.310 nan 0.000 0.525 71 E N 0.892 121.124 120.200 0.053 0.000 2.150 71 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 71 E C 1.903 178.525 176.600 0.036 0.000 0.985 71 E CA 1.225 57.649 56.400 0.040 0.000 0.814 71 E CB -0.081 29.630 29.700 0.019 0.000 0.752 71 E HN 0.690 nan 8.360 nan 0.000 0.466 72 R N -1.022 119.504 120.500 0.043 0.000 2.236 72 R HA -0.032 4.308 4.340 -0.000 0.000 0.208 72 R C 1.781 178.093 176.300 0.019 0.000 1.036 72 R CA 0.475 56.587 56.100 0.021 0.000 1.001 72 R CB -0.250 30.064 30.300 0.023 0.000 0.896 72 R HN 0.212 nan 8.270 nan 0.000 0.464 73 F N 2.170 122.055 119.950 -0.109 0.000 2.216 73 F HA -0.166 4.361 4.527 0.000 0.000 0.300 73 F C 1.633 177.311 175.800 -0.203 0.000 1.085 73 F CA 1.490 59.365 58.000 -0.208 0.000 1.326 73 F CB 0.090 38.968 39.000 -0.204 0.000 1.027 73 F HN -0.197 nan 8.300 nan 0.000 0.497 74 K N 0.121 120.444 120.400 -0.129 0.000 2.283 74 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 74 K C 1.667 178.138 176.600 -0.214 0.000 1.048 74 K CA 1.416 57.592 56.287 -0.185 0.000 0.948 74 K CB -0.220 32.242 32.500 -0.064 0.000 0.742 74 K HN 0.433 nan 8.250 nan 0.000 0.458 75 E N 0.527 120.614 120.200 -0.189 0.000 2.347 75 E HA -0.040 4.310 4.350 -0.000 0.000 0.196 75 E C 0.045 176.511 176.600 -0.223 0.000 1.008 75 E CA 0.324 56.627 56.400 -0.162 0.000 0.852 75 E CB 0.072 29.707 29.700 -0.108 0.000 0.783 75 E HN 0.226 nan 8.360 nan 0.000 0.505 76 L N 0.875 121.875 121.223 -0.371 0.000 2.312 76 L HA 0.314 4.654 4.340 -0.000 0.000 0.281 76 L C 0.222 176.832 176.870 -0.433 0.000 1.070 76 L CA -0.424 54.165 54.840 -0.419 0.000 0.805 76 L CB 1.605 43.299 42.059 -0.608 0.000 1.174 76 L HN -0.134 nan 8.230 nan 0.000 0.434 77 T N 2.868 117.237 114.554 -0.309 0.000 2.900 77 T HA 0.575 4.925 4.350 -0.000 0.000 0.295 77 T C -2.772 171.746 174.700 -0.303 0.000 1.044 77 T CA -1.985 59.951 62.100 -0.273 0.000 0.995 77 T CB 2.173 70.936 68.868 -0.175 0.000 1.072 77 T HN 0.212 nan 8.240 nan 0.000 0.473 78 P HA 0.236 nan 4.420 nan 0.000 0.276 78 P C -0.727 176.148 177.300 -0.708 0.000 1.230 78 P CA -0.481 62.243 63.100 -0.627 0.000 0.776 78 P CB 0.324 31.479 31.700 -0.908 0.000 0.888 79 N N 2.482 120.843 118.700 -0.565 0.000 2.420 79 N HA 0.027 4.766 4.740 -0.000 0.000 0.262 79 N C -0.609 174.632 175.510 -0.447 0.000 1.144 79 N CA 0.120 52.972 53.050 -0.331 0.000 0.952 79 N CB 0.026 38.503 38.487 -0.016 0.000 1.081 79 N HN 0.296 nan 8.380 nan 0.000 0.480 80 Y N 1.357 121.642 120.300 -0.025 0.000 2.681 80 Y HA 0.224 4.773 4.550 -0.000 0.000 0.267 80 Y C 0.685 176.642 175.900 0.095 0.000 1.166 80 Y CA -0.851 57.251 58.100 0.003 0.000 1.209 80 Y CB -0.450 38.000 38.460 -0.017 0.000 1.161 80 Y HN 0.480 nan 8.280 nan 0.000 0.534 81 N N 3.502 122.361 118.700 0.265 0.000 2.374 81 N HA -0.055 4.685 4.740 -0.000 0.000 0.269 81 N C -1.550 174.091 175.510 0.219 0.000 1.310 81 N CA -0.674 52.507 53.050 0.218 0.000 0.877 81 N CB 1.055 39.664 38.487 0.204 0.000 1.096 81 N HN 0.123 nan 8.380 nan 0.000 0.484 82 P HA -0.044 nan 4.420 nan 0.000 0.226 82 P C -0.196 177.169 177.300 0.107 0.000 1.153 82 P CA 0.911 64.088 63.100 0.129 0.000 0.777 82 P CB 0.449 32.203 31.700 0.090 0.000 0.794 83 D N -0.266 120.193 120.400 0.098 0.000 2.342 83 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 83 D C 0.693 177.022 176.300 0.048 0.000 1.101 83 D CA 0.215 54.257 54.000 0.069 0.000 0.837 83 D CB 0.455 41.291 40.800 0.061 0.000 0.938 83 D HN 0.307 nan 8.370 nan 0.000 0.508 84 I N 1.361 121.964 120.570 0.056 0.000 2.465 84 I HA 0.221 4.390 4.170 -0.000 0.000 0.291 84 I C -0.353 175.713 176.117 -0.086 0.000 1.014 84 I CA -0.910 60.346 61.300 -0.073 0.000 1.093 84 I CB 2.535 40.440 38.000 -0.159 0.000 1.267 84 I HN -0.343 nan 8.210 nan 0.000 0.431 85 I N 5.711 126.174 120.570 -0.178 0.000 2.342 85 I HA 0.275 4.445 4.170 -0.000 0.000 0.291 85 I C -0.466 175.488 176.117 -0.270 0.000 1.010 85 I CA -0.190 61.052 61.300 -0.096 0.000 1.308 85 I CB 0.308 38.279 38.000 -0.048 0.000 1.400 85 I HN 0.323 nan 8.210 nan 0.000 0.488 86 F N 5.494 125.476 119.950 0.054 0.000 2.411 86 F HA 0.326 4.852 4.527 -0.000 0.000 0.352 86 F C 1.500 177.331 175.800 0.052 0.000 1.123 86 F CA -0.578 57.455 58.000 0.055 0.000 1.044 86 F CB 1.497 40.534 39.000 0.063 0.000 1.135 86 F HN 0.477 nan 8.300 nan 0.000 0.461 87 K N 1.491 121.990 120.400 0.163 0.000 2.020 87 K HA -0.257 4.063 4.320 -0.000 0.000 0.212 87 K C 0.396 177.079 176.600 0.137 0.000 1.050 87 K CA 2.028 58.384 56.287 0.114 0.000 0.929 87 K CB -0.138 32.404 32.500 0.071 0.000 0.714 87 K HN 0.746 nan 8.250 nan 0.000 0.443 88 D N 0.335 120.837 120.400 0.169 0.000 2.686 88 D HA -0.149 4.490 4.640 -0.000 0.000 0.235 88 D C 0.755 177.118 176.300 0.105 0.000 1.160 88 D CA 0.988 55.075 54.000 0.146 0.000 0.645 88 D CB -0.720 40.171 40.800 0.152 0.000 1.039 88 D HN 0.628 nan 8.370 nan 0.000 0.423 89 E N 0.105 120.358 120.200 0.089 0.000 2.268 89 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 89 E C 1.277 177.917 176.600 0.067 0.000 0.995 89 E CA 1.246 57.686 56.400 0.067 0.000 0.836 89 E CB -0.218 29.513 29.700 0.052 0.000 0.763 89 E HN 0.562 nan 8.360 nan 0.000 0.491 90 E N 1.089 121.336 120.200 0.078 0.000 2.347 90 E HA -0.051 4.299 4.350 -0.000 0.000 0.196 90 E C 0.049 176.691 176.600 0.071 0.000 1.008 90 E CA 0.455 56.898 56.400 0.072 0.000 0.852 90 E CB -0.195 29.552 29.700 0.078 0.000 0.783 90 E HN 0.205 nan 8.360 nan 0.000 0.505 91 N N -0.002 118.744 118.700 0.077 0.000 2.721 91 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 91 N C 0.254 175.813 175.510 0.081 0.000 1.072 91 N CA 1.567 54.662 53.050 0.074 0.000 0.710 91 N CB -1.894 36.628 38.487 0.059 0.000 0.993 91 N HN 0.491 nan 8.380 nan 0.000 0.547 92 T N -6.124 108.490 114.554 0.100 0.000 2.975 92 T HA 0.426 4.776 4.350 -0.000 0.000 0.261 92 T C 1.330 176.111 174.700 0.136 0.000 0.984 92 T CA 0.980 63.151 62.100 0.118 0.000 0.911 92 T CB 0.873 69.826 68.868 0.141 0.000 1.127 92 T HN 0.726 nan 8.240 nan 0.000 0.514 93 G N 1.288 110.160 108.800 0.121 0.000 2.162 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.260 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.260 93 G C 1.255 176.225 174.900 0.117 0.000 0.976 93 G CA 0.453 45.605 45.100 0.087 0.000 0.655 93 G HN 1.141 nan 8.290 nan 0.000 0.533 94 A N 0.476 123.435 122.820 0.233 0.000 1.917 94 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 94 A C 2.015 179.796 177.584 0.329 0.000 1.182 94 A CA 2.380 54.664 52.037 0.413 0.000 0.633 94 A CB -0.429 18.809 19.000 0.395 0.000 0.819 94 A HN 0.428 nan 8.150 nan 0.000 0.448 95 D N -0.564 119.971 120.400 0.225 0.000 2.221 95 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 95 D C 2.029 178.435 176.300 0.177 0.000 0.982 95 D CA 1.000 55.159 54.000 0.265 0.000 0.857 95 D CB -0.321 40.680 40.800 0.335 0.000 0.934 95 D HN 0.519 nan 8.370 nan 0.000 0.475 96 R N -0.261 120.131 120.500 -0.181 0.000 2.193 96 R HA 0.112 4.452 4.340 -0.000 0.000 0.213 96 R C 0.656 176.795 176.300 -0.269 0.000 1.055 96 R CA 0.089 55.822 56.100 -0.613 0.000 0.995 96 R CB 0.116 29.916 30.300 -0.833 0.000 0.893 96 R HN 0.164 nan 8.270 nan 0.000 0.459 97 L N 2.634 123.819 121.223 -0.064 0.000 2.331 97 L HA 0.297 4.637 4.340 -0.000 0.000 0.278 97 L C 0.201 177.098 176.870 0.044 0.000 1.106 97 L CA 0.097 54.890 54.840 -0.078 0.000 0.824 97 L CB 0.815 42.805 42.059 -0.115 0.000 1.142 97 L HN 0.120 nan 8.230 nan 0.000 0.443 98 M N 0.794 120.370 119.600 -0.040 0.000 2.895 98 M HA 0.408 4.888 4.480 -0.000 0.000 0.271 98 M C -0.509 175.770 176.300 -0.034 0.000 1.174 98 M CA -0.940 54.377 55.300 0.028 0.000 0.816 98 M CB 1.807 34.460 32.600 0.089 0.000 1.647 98 M HN 0.407 nan 8.290 nan 0.000 0.506 99 T N -1.428 113.124 114.554 -0.004 0.000 2.766 99 T HA 0.180 4.530 4.350 -0.000 0.000 0.295 99 T C 0.731 175.411 174.700 -0.033 0.000 1.024 99 T CA 0.136 62.218 62.100 -0.030 0.000 1.018 99 T CB 1.133 69.995 68.868 -0.010 0.000 1.002 99 T HN 0.829 nan 8.240 nan 0.000 0.532 100 Q N 0.406 120.179 119.800 -0.045 0.000 2.061 100 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 100 Q C 2.462 178.435 176.000 -0.046 0.000 0.984 100 Q CA 1.887 57.663 55.803 -0.044 0.000 0.846 100 Q CB -0.389 28.322 28.738 -0.045 0.000 0.902 100 Q HN 0.793 nan 8.270 nan 0.000 0.421 101 R N -1.010 119.462 120.500 -0.047 0.000 2.096 101 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 101 R C 2.445 178.683 176.300 -0.103 0.000 1.127 101 R CA 1.490 57.548 56.100 -0.070 0.000 0.968 101 R CB -0.858 29.409 30.300 -0.055 0.000 0.861 101 R HN 0.485 nan 8.270 nan 0.000 0.440 102 C N 1.065 120.339 119.300 -0.042 0.000 2.432 102 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 102 C C 2.388 177.377 174.990 -0.001 0.000 1.249 102 C CA 1.058 60.080 59.018 0.008 0.000 1.725 102 C CB -0.661 27.140 27.740 0.103 0.000 2.028 102 C HN 0.503 nan 8.230 nan 0.000 0.477 103 K N 0.242 120.646 120.400 0.006 0.000 2.044 103 K HA -0.176 4.143 4.320 -0.000 0.000 0.210 103 K C 1.616 178.202 176.600 -0.024 0.000 1.049 103 K CA 2.119 58.416 56.287 0.017 0.000 0.927 103 K CB -0.394 32.106 32.500 -0.001 0.000 0.713 103 K HN 0.548 nan 8.250 nan 0.000 0.443 104 D N 0.641 120.996 120.400 -0.074 0.000 2.084 104 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 104 D C 1.882 178.088 176.300 -0.158 0.000 0.990 104 D CA 1.155 55.099 54.000 -0.093 0.000 0.826 104 D CB -0.009 40.733 40.800 -0.097 0.000 0.971 104 D HN 0.055 nan 8.370 nan 0.000 0.453 105 K N 0.435 120.639 120.400 -0.326 0.000 2.057 105 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 105 K C 2.208 178.597 176.600 -0.351 0.000 1.050 105 K CA 0.176 56.117 56.287 -0.577 0.000 0.935 105 K CB -0.774 30.929 32.500 -1.329 0.000 0.715 105 K HN 0.151 nan 8.250 nan 0.000 0.439 106 L N 2.198 123.350 121.223 -0.118 0.000 2.083 106 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 106 L C 1.617 178.561 176.870 0.124 0.000 1.083 106 L CA 1.608 56.591 54.840 0.237 0.000 0.752 106 L CB -0.487 41.747 42.059 0.292 0.000 0.899 106 L HN 0.135 nan 8.230 nan 0.000 0.433 107 N N -0.256 118.478 118.700 0.057 0.000 2.216 107 N HA -0.080 4.659 4.740 -0.000 0.000 0.183 107 N C 1.843 177.374 175.510 0.035 0.000 1.017 107 N CA 1.365 54.446 53.050 0.051 0.000 0.861 107 N CB -0.439 38.070 38.487 0.036 0.000 0.986 107 N HN 0.467 nan 8.380 nan 0.000 0.428 108 A N 1.081 123.906 122.820 0.009 0.000 1.902 108 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 108 A C 2.198 179.805 177.584 0.038 0.000 1.181 108 A CA 1.029 53.071 52.037 0.007 0.000 0.623 108 A CB -0.764 18.221 19.000 -0.025 0.000 0.818 108 A HN 0.237 nan 8.150 nan 0.000 0.443 109 L N -0.154 121.118 121.223 0.082 0.000 2.083 109 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 109 L C 2.652 179.572 176.870 0.083 0.000 1.083 109 L CA 2.119 57.029 54.840 0.117 0.000 0.752 109 L CB -0.854 41.342 42.059 0.228 0.000 0.899 109 L HN 0.357 nan 8.230 nan 0.000 0.433 110 A N -0.238 122.626 122.820 0.075 0.000 1.908 110 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 110 A C 2.271 179.886 177.584 0.051 0.000 1.181 110 A CA 2.250 54.322 52.037 0.058 0.000 0.627 110 A CB -0.883 18.149 19.000 0.054 0.000 0.818 110 A HN 0.535 nan 8.150 nan 0.000 0.445 111 I N 0.497 121.091 120.570 0.040 0.000 2.142 111 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 111 I C 2.925 179.051 176.117 0.015 0.000 1.078 111 I CA 1.707 63.023 61.300 0.026 0.000 1.343 111 I CB -0.329 37.681 38.000 0.016 0.000 1.046 111 I HN 0.510 nan 8.210 nan 0.000 0.405 112 S N 0.251 115.957 115.700 0.009 0.000 2.402 112 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 112 S C 2.013 176.588 174.600 -0.042 0.000 1.021 112 S CA 0.868 59.053 58.200 -0.025 0.000 0.974 112 S CB -0.902 62.282 63.200 -0.027 0.000 0.800 112 S HN 0.224 nan 8.310 nan 0.000 0.484 113 V N 2.584 122.517 119.914 0.032 0.000 2.255 113 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 113 V C 2.686 178.860 176.094 0.133 0.000 1.051 113 V CA 2.453 64.829 62.300 0.126 0.000 1.018 113 V CB -0.800 31.147 31.823 0.207 0.000 0.641 113 V HN 0.513 nan 8.190 nan 0.000 0.445 114 M N -0.120 119.536 119.600 0.093 0.000 2.213 114 M HA -0.149 4.330 4.480 -0.000 0.000 0.263 114 M C 1.990 178.311 176.300 0.036 0.000 1.062 114 M CA 1.502 56.853 55.300 0.085 0.000 1.105 114 M CB -0.565 32.072 32.600 0.061 0.000 1.385 114 M HN 0.383 nan 8.290 nan 0.000 0.417 115 N N 0.089 118.779 118.700 -0.018 0.000 2.216 115 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 115 N C 1.694 177.122 175.510 -0.137 0.000 1.017 115 N CA 1.063 54.078 53.050 -0.058 0.000 0.861 115 N CB -0.315 38.135 38.487 -0.061 0.000 0.986 115 N HN 0.302 nan 8.380 nan 0.000 0.428 116 Q N -0.458 119.185 119.800 -0.262 0.000 2.046 116 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 116 Q C -0.383 175.264 176.000 -0.589 0.000 0.975 116 Q CA 1.173 56.618 55.803 -0.597 0.000 0.836 116 Q CB 0.157 28.228 28.738 -1.111 0.000 0.896 116 Q HN 0.293 nan 8.270 nan 0.000 0.428 117 W N 1.194 122.498 121.300 0.007 0.000 2.485 117 W HA 0.387 5.047 4.660 -0.000 0.000 0.297 117 W C -2.513 174.011 176.519 0.007 0.000 0.999 117 W CA -2.564 54.785 57.345 0.007 0.000 1.512 117 W CB 0.624 30.089 29.460 0.009 0.000 1.322 117 W HN 0.039 nan 8.180 nan 0.000 0.419 118 P HA 0.084 nan 4.420 nan 0.000 0.264 118 P C 1.046 178.413 177.300 0.112 0.000 1.193 118 P CA 1.731 64.896 63.100 0.108 0.000 0.763 118 P CB 0.682 32.423 31.700 0.068 0.000 0.810 119 G N 1.045 109.899 108.800 0.089 0.000 2.195 119 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.246 119 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.246 119 G C 0.008 174.951 174.900 0.073 0.000 0.984 119 G CA -0.073 45.069 45.100 0.070 0.000 0.633 119 G HN 0.536 nan 8.290 nan 0.000 0.525 120 V N 0.788 120.769 119.914 0.112 0.000 2.667 120 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 120 V C 0.292 176.453 176.094 0.111 0.000 1.048 120 V CA -0.630 61.728 62.300 0.097 0.000 0.928 120 V CB 1.871 33.755 31.823 0.102 0.000 1.004 120 V HN 0.304 nan 8.190 nan 0.000 0.444 121 K N 1.791 122.232 120.400 0.068 0.000 2.395 121 K HA 0.591 4.911 4.320 -0.000 0.000 0.247 121 K C -1.180 175.440 176.600 0.034 0.000 0.973 121 K CA -1.102 55.219 56.287 0.058 0.000 0.828 121 K CB 2.392 34.910 32.500 0.031 0.000 1.272 121 K HN 0.448 nan 8.250 nan 0.000 0.439 122 L N 1.919 123.156 121.223 0.023 0.000 2.490 122 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 122 L C -0.191 176.611 176.870 -0.112 0.000 1.201 122 L CA 0.859 55.682 54.840 -0.028 0.000 0.869 122 L CB 0.214 42.261 42.059 -0.021 0.000 1.123 122 L HN 0.564 nan 8.230 nan 0.000 0.484 123 R N 3.417 123.829 120.500 -0.146 0.000 2.621 123 R HA 0.715 5.055 4.340 -0.000 0.000 0.292 123 R C -1.848 174.312 176.300 -0.234 0.000 0.969 123 R CA -0.780 55.203 56.100 -0.195 0.000 0.887 123 R CB 1.688 31.916 30.300 -0.119 0.000 1.180 123 R HN 0.534 nan 8.270 nan 0.000 0.450 124 V N 3.849 123.572 119.914 -0.317 0.000 2.384 124 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 124 V C 1.072 177.139 176.094 -0.046 0.000 1.020 124 V CA -0.352 61.827 62.300 -0.202 0.000 0.850 124 V CB 1.464 33.113 31.823 -0.289 0.000 0.987 124 V HN 1.078 nan 8.190 nan 0.000 0.436 125 T N 0.471 115.017 114.554 -0.013 0.000 3.044 125 T HA 0.244 4.594 4.350 -0.000 0.000 0.255 125 T C 0.437 175.175 174.700 0.065 0.000 1.073 125 T CA 0.239 62.347 62.100 0.014 0.000 1.125 125 T CB 0.434 69.278 68.868 -0.040 0.000 0.908 125 T HN 0.490 nan 8.240 nan 0.000 0.480 126 E N 0.107 120.365 120.200 0.098 0.000 2.290 126 E HA 0.590 4.940 4.350 -0.000 0.000 0.274 126 E C -0.175 176.580 176.600 0.259 0.000 0.889 126 E CA -0.473 56.017 56.400 0.151 0.000 0.760 126 E CB 2.122 31.860 29.700 0.064 0.000 1.206 126 E HN 0.333 nan 8.360 nan 0.000 0.419 127 G N 1.373 110.355 108.800 0.304 0.000 3.414 127 G HA2 0.173 4.133 3.960 -0.000 0.000 0.196 127 G HA3 0.173 4.133 3.960 -0.000 0.000 0.196 127 G C -0.749 174.396 174.900 0.408 0.000 1.486 127 G CA -0.471 44.840 45.100 0.352 0.000 0.811 127 G HN 0.441 nan 8.290 nan 0.000 0.704 128 W N 1.747 123.165 121.300 0.196 0.000 2.193 128 W HA 0.462 5.122 4.660 0.000 0.000 0.338 128 W C -0.809 175.860 176.519 0.250 0.000 1.310 128 W CA 0.245 57.718 57.345 0.213 0.000 1.243 128 W CB 0.711 30.278 29.460 0.179 0.000 1.165 128 W HN 0.316 nan 8.180 nan 0.000 0.566 129 D N 3.046 123.103 120.400 -0.572 0.000 2.646 129 D HA 0.182 4.822 4.640 -0.000 0.000 0.245 129 D C 0.101 175.863 176.300 -0.897 0.000 1.099 129 D CA -0.411 53.297 54.000 -0.487 0.000 0.849 129 D CB 1.510 42.356 40.800 0.078 0.000 1.448 129 D HN 0.588 nan 8.370 nan 0.000 0.489 130 E N 1.652 121.366 120.200 -0.810 0.000 2.630 130 E HA 0.143 4.492 4.350 -0.000 0.000 0.218 130 E C -0.094 176.288 176.600 -0.365 0.000 0.977 130 E CA -0.297 55.744 56.400 -0.598 0.000 1.038 130 E CB 0.468 29.849 29.700 -0.532 0.000 1.051 130 E HN 0.259 nan 8.360 nan 0.000 0.487 131 D N 1.501 121.701 120.400 -0.334 0.000 2.323 131 D HA 0.008 4.648 4.640 -0.000 0.000 0.209 131 D C 1.326 177.323 176.300 -0.505 0.000 0.973 131 D CA 1.238 54.963 54.000 -0.458 0.000 0.874 131 D CB 0.487 40.899 40.800 -0.647 0.000 0.930 131 D HN 0.445 nan 8.370 nan 0.000 0.521 132 G N 1.143 109.774 108.800 -0.281 0.000 2.147 132 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.244 132 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.244 132 G C 0.281 175.212 174.900 0.052 0.000 1.005 132 G CA 0.072 45.090 45.100 -0.135 0.000 0.713 132 G HN 0.519 nan 8.290 nan 0.000 0.515 133 H N 0.049 119.138 119.070 0.031 0.000 2.660 133 H HA 0.285 4.840 4.556 -0.001 0.000 0.310 133 H C 0.985 175.986 175.328 -0.546 0.000 1.080 133 H CA -0.182 55.731 56.048 -0.224 0.000 1.145 133 H CB 0.202 29.775 29.762 -0.315 0.000 1.432 133 H HN 0.586 nan 8.280 nan 0.000 0.542 134 H N -1.165 118.010 119.070 0.176 0.000 3.038 134 H HA 0.164 4.720 4.556 -0.000 0.000 0.289 134 H C 0.123 175.489 175.328 0.063 0.000 1.510 134 H CA -0.718 55.345 56.048 0.025 0.000 1.227 134 H CB 1.128 30.773 29.762 -0.194 0.000 1.880 134 H HN 0.255 nan 8.280 nan 0.000 0.594 135 S N -0.113 115.651 115.700 0.108 0.000 2.580 135 S HA -0.012 4.458 4.470 -0.000 0.000 0.266 135 S C 1.099 175.748 174.600 0.083 0.000 1.354 135 S CA -0.325 57.903 58.200 0.047 0.000 1.008 135 S CB 0.944 64.127 63.200 -0.029 0.000 0.898 135 S HN 0.669 nan 8.310 nan 0.000 0.555 136 E N 1.028 121.265 120.200 0.061 0.000 2.086 136 E HA -0.199 4.151 4.350 -0.000 0.000 0.200 136 E C 0.530 177.166 176.600 0.061 0.000 1.012 136 E CA 1.627 58.080 56.400 0.088 0.000 0.812 136 E CB -0.074 29.637 29.700 0.017 0.000 0.743 136 E HN 0.761 nan 8.360 nan 0.000 0.453 137 E N 0.769 120.843 120.200 -0.210 0.000 3.582 137 E HA 0.142 4.492 4.350 -0.000 0.000 0.217 137 E C -1.020 175.027 176.600 -0.921 0.000 1.092 137 E CA -0.257 55.686 56.400 -0.762 0.000 1.365 137 E CB 1.195 30.431 29.700 -0.773 0.000 1.278 137 E HN -0.087 nan 8.360 nan 0.000 0.439 138 S N 0.694 116.018 115.700 -0.627 0.000 2.564 138 S HA 0.147 4.617 4.470 -0.000 0.000 0.278 138 S C 1.353 175.773 174.600 -0.299 0.000 1.333 138 S CA -0.477 57.396 58.200 -0.545 0.000 1.048 138 S CB 0.564 63.287 63.200 -0.795 0.000 0.900 138 S HN 0.469 nan 8.310 nan 0.000 0.505 139 L N 4.382 125.553 121.223 -0.086 0.000 2.353 139 L HA -0.089 4.251 4.340 -0.000 0.000 0.220 139 L C 2.139 178.995 176.870 -0.024 0.000 1.133 139 L CA 0.808 55.684 54.840 0.061 0.000 0.798 139 L CB -0.666 41.420 42.059 0.046 0.000 0.922 139 L HN 0.796 nan 8.230 nan 0.000 0.445 140 H N -0.761 118.203 119.070 -0.176 0.000 2.422 140 H HA -0.176 4.380 4.556 -0.000 0.000 0.298 140 H C 1.914 177.253 175.328 0.017 0.000 1.098 140 H CA 1.559 57.478 56.048 -0.215 0.000 1.315 140 H CB -0.022 29.319 29.762 -0.702 0.000 1.382 140 H HN 0.352 nan 8.280 nan 0.000 0.523 141 Y N 1.043 121.463 120.300 0.200 0.000 2.571 141 Y HA -0.059 4.491 4.550 0.000 0.000 0.294 141 Y C 1.634 177.779 175.900 0.409 0.000 1.141 141 Y CA 0.746 58.966 58.100 0.200 0.000 1.308 141 Y CB -0.066 38.546 38.460 0.252 0.000 1.002 141 Y HN 0.483 nan 8.280 nan 0.000 0.551 142 E N -1.748 118.755 120.200 0.506 0.000 2.734 142 E HA 0.382 4.732 4.350 -0.000 0.000 0.211 142 E C 1.166 177.957 176.600 0.318 0.000 0.991 142 E CA 0.230 56.867 56.400 0.394 0.000 1.065 142 E CB 0.208 30.021 29.700 0.189 0.000 1.047 142 E HN 0.143 nan 8.360 nan 0.000 0.470 143 G N 2.022 111.080 108.800 0.430 0.000 2.179 143 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.257 143 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.257 143 G C 0.714 175.696 174.900 0.136 0.000 1.010 143 G CA 0.454 45.729 45.100 0.291 0.000 0.736 143 G HN 0.356 nan 8.290 nan 0.000 0.513 144 R N -0.394 120.160 120.500 0.091 0.000 2.432 144 R HA 0.575 4.914 4.340 -0.000 0.000 0.260 144 R C 0.852 177.135 176.300 -0.027 0.000 0.935 144 R CA 0.740 56.868 56.100 0.048 0.000 1.080 144 R CB 0.694 31.030 30.300 0.061 0.000 1.155 144 R HN 0.664 nan 8.270 nan 0.000 0.531 145 A N 0.490 123.205 122.820 -0.176 0.000 2.515 145 A HA 0.631 4.951 4.320 -0.000 0.000 0.298 145 A C -0.884 176.470 177.584 -0.383 0.000 1.059 145 A CA -0.698 51.061 52.037 -0.463 0.000 0.698 145 A CB 1.664 20.115 19.000 -0.916 0.000 1.289 145 A HN 0.004 nan 8.150 nan 0.000 0.404 146 V N -0.976 118.776 119.914 -0.270 0.000 2.876 146 V HA 0.767 4.887 4.120 -0.000 0.000 0.312 146 V C -1.441 174.663 176.094 0.016 0.000 1.085 146 V CA -0.953 61.346 62.300 -0.002 0.000 0.945 146 V CB 2.070 33.901 31.823 0.013 0.000 1.017 146 V HN 0.700 nan 8.190 nan 0.000 0.428 147 D N 4.031 124.542 120.400 0.184 0.000 2.217 147 D HA 0.717 5.357 4.640 -0.000 0.000 0.243 147 D C -0.218 176.080 176.300 -0.002 0.000 1.054 147 D CA 0.143 54.222 54.000 0.132 0.000 0.838 147 D CB 2.223 43.060 40.800 0.062 0.000 1.162 147 D HN 0.915 nan 8.370 nan 0.000 0.472 148 I N -1.511 119.016 120.570 -0.072 0.000 2.828 148 I HA 0.758 4.928 4.170 -0.000 0.000 0.302 148 I C -0.153 175.776 176.117 -0.313 0.000 1.101 148 I CA -0.718 60.476 61.300 -0.178 0.000 1.031 148 I CB 2.533 40.411 38.000 -0.204 0.000 1.231 148 I HN 0.290 nan 8.210 nan 0.000 0.427 149 T N -0.163 114.190 114.554 -0.336 0.000 2.716 149 T HA 0.636 4.986 4.350 -0.000 0.000 0.286 149 T C 0.008 174.554 174.700 -0.257 0.000 1.052 149 T CA -0.264 61.513 62.100 -0.538 0.000 1.024 149 T CB 1.406 70.050 68.868 -0.374 0.000 1.349 149 T HN 0.893 nan 8.240 nan 0.000 0.525 150 T N -0.559 113.926 114.554 -0.116 0.000 2.874 150 T HA 0.404 4.754 4.350 -0.000 0.000 0.281 150 T C 1.652 176.331 174.700 -0.035 0.000 0.994 150 T CA -0.067 61.996 62.100 -0.061 0.000 1.015 150 T CB 0.947 69.723 68.868 -0.154 0.000 1.028 150 T HN 0.984 nan 8.240 nan 0.000 0.523 151 S N 0.265 115.943 115.700 -0.037 0.000 2.423 151 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 151 S C 1.329 175.918 174.600 -0.020 0.000 1.014 151 S CA 0.969 59.154 58.200 -0.024 0.000 0.965 151 S CB -0.691 62.502 63.200 -0.011 0.000 0.785 151 S HN 0.906 nan 8.310 nan 0.000 0.495 152 D N 0.892 121.268 120.400 -0.040 0.000 2.340 152 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 152 D C 0.611 176.889 176.300 -0.038 0.000 1.039 152 D CA -0.109 53.862 54.000 -0.048 0.000 0.866 152 D CB -0.824 39.926 40.800 -0.084 0.000 0.913 152 D HN 0.417 nan 8.370 nan 0.000 0.523 153 R N -0.131 120.378 120.500 0.015 0.000 3.516 153 R HA -0.186 4.154 4.340 -0.000 0.000 0.271 153 R C -0.693 175.582 176.300 -0.041 0.000 1.098 153 R CA 0.911 57.067 56.100 0.093 0.000 0.732 153 R CB -2.158 28.184 30.300 0.070 0.000 1.152 153 R HN 0.219 nan 8.270 nan 0.000 0.455 154 D N 0.468 120.780 120.400 -0.147 0.000 2.374 154 D HA 0.091 4.731 4.640 -0.000 0.000 0.240 154 D C 1.076 176.977 176.300 -0.665 0.000 1.229 154 D CA -0.188 53.625 54.000 -0.311 0.000 0.895 154 D CB 0.578 41.203 40.800 -0.291 0.000 1.046 154 D HN 0.177 nan 8.370 nan 0.000 0.498 155 R N 1.522 121.546 120.500 -0.794 0.000 2.159 155 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 155 R C 2.054 177.897 176.300 -0.761 0.000 1.131 155 R CA 1.444 56.806 56.100 -1.230 0.000 0.982 155 R CB -0.127 29.823 30.300 -0.584 0.000 0.868 155 R HN 0.493 nan 8.270 nan 0.000 0.453 156 S N 0.765 116.207 115.700 -0.429 0.000 2.442 156 S HA -0.106 4.364 4.470 -0.000 0.000 0.236 156 S C 1.518 176.021 174.600 -0.160 0.000 1.007 156 S CA 0.915 58.983 58.200 -0.220 0.000 0.965 156 S CB 0.006 63.115 63.200 -0.152 0.000 0.773 156 S HN 0.289 nan 8.310 nan 0.000 0.504 157 K N -0.463 119.775 120.400 -0.270 0.000 2.459 157 K HA 0.121 4.441 4.320 -0.000 0.000 0.193 157 K C 1.092 177.731 176.600 0.065 0.000 1.030 157 K CA 0.298 56.481 56.287 -0.174 0.000 1.026 157 K CB -0.119 31.983 32.500 -0.663 0.000 0.809 157 K HN 0.378 nan 8.250 nan 0.000 0.504 158 Y N 0.619 120.821 120.300 -0.164 0.000 2.263 158 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 158 Y C 2.539 178.178 175.900 -0.435 0.000 1.130 158 Y CA 0.669 58.587 58.100 -0.304 0.000 1.179 158 Y CB -1.238 36.989 38.460 -0.389 0.000 0.998 158 Y HN 0.094 nan 8.280 nan 0.000 0.532 159 G N -0.220 108.509 108.800 -0.118 0.000 2.440 159 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.218 159 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.218 159 G C 1.749 176.681 174.900 0.054 0.000 1.154 159 G CA 1.296 46.396 45.100 0.001 0.000 0.767 159 G HN 0.300 nan 8.290 nan 0.000 0.552 160 M N 0.051 119.739 119.600 0.148 0.000 2.156 160 M HA 0.172 4.652 4.480 -0.000 0.000 0.264 160 M C 2.189 178.615 176.300 0.210 0.000 1.067 160 M CA 0.892 56.309 55.300 0.196 0.000 1.131 160 M CB -0.589 32.207 32.600 0.327 0.000 1.368 160 M HN 0.162 nan 8.290 nan 0.000 0.416 161 L N 0.583 121.986 121.223 0.300 0.000 2.043 161 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 161 L C 2.296 179.183 176.870 0.029 0.000 1.075 161 L CA 2.416 57.383 54.840 0.212 0.000 0.752 161 L CB -1.360 40.757 42.059 0.096 0.000 0.891 161 L HN 0.359 nan 8.230 nan 0.000 0.432 162 A N -0.528 122.254 122.820 -0.063 0.000 1.902 162 A HA -0.263 4.056 4.320 -0.000 0.000 0.217 162 A C 2.424 179.994 177.584 -0.023 0.000 1.181 162 A CA 1.839 53.818 52.037 -0.097 0.000 0.623 162 A CB -0.642 18.264 19.000 -0.156 0.000 0.818 162 A HN 0.496 nan 8.150 nan 0.000 0.443 163 R N 0.254 120.759 120.500 0.009 0.000 2.081 163 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 163 R C 1.826 178.139 176.300 0.022 0.000 1.131 163 R CA 1.719 57.831 56.100 0.020 0.000 0.960 163 R CB -0.989 29.324 30.300 0.023 0.000 0.856 163 R HN 0.509 nan 8.270 nan 0.000 0.436 164 L N -0.105 121.132 121.223 0.023 0.000 2.079 164 L HA -0.108 4.231 4.340 -0.000 0.000 0.210 164 L C 2.478 179.391 176.870 0.071 0.000 1.081 164 L CA 1.384 56.239 54.840 0.024 0.000 0.752 164 L CB -0.663 41.405 42.059 0.014 0.000 0.896 164 L HN 0.347 nan 8.230 nan 0.000 0.433 165 A N -0.370 122.495 122.820 0.076 0.000 1.930 165 A HA -0.115 4.204 4.320 -0.000 0.000 0.217 165 A C 2.338 180.058 177.584 0.226 0.000 1.175 165 A CA 1.468 53.602 52.037 0.161 0.000 0.627 165 A CB -0.691 18.283 19.000 -0.043 0.000 0.815 165 A HN 0.176 nan 8.150 nan 0.000 0.443 166 V N 0.593 120.577 119.914 0.116 0.000 2.255 166 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 166 V C 2.503 178.655 176.094 0.096 0.000 1.051 166 V CA 2.189 64.554 62.300 0.109 0.000 1.018 166 V CB -0.763 31.095 31.823 0.059 0.000 0.641 166 V HN 0.532 nan 8.190 nan 0.000 0.445 167 E N 0.439 120.679 120.200 0.066 0.000 2.204 167 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 167 E C 2.190 178.815 176.600 0.041 0.000 0.990 167 E CA 1.369 57.794 56.400 0.041 0.000 0.821 167 E CB -0.500 29.211 29.700 0.018 0.000 0.750 167 E HN 0.605 nan 8.360 nan 0.000 0.477 168 A N 0.050 122.914 122.820 0.074 0.000 2.168 168 A HA 0.220 4.540 4.320 -0.000 0.000 0.215 168 A C 1.730 179.300 177.584 -0.024 0.000 1.152 168 A CA 1.252 53.316 52.037 0.045 0.000 0.716 168 A CB -0.175 18.893 19.000 0.114 0.000 0.794 168 A HN 0.304 nan 8.150 nan 0.000 0.465 169 G N -2.415 106.397 108.800 0.020 0.000 2.148 169 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.203 169 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.203 169 G C -0.023 174.851 174.900 -0.045 0.000 0.993 169 G CA -0.215 44.870 45.100 -0.027 0.000 0.661 169 G HN 0.261 nan 8.290 nan 0.000 0.518 170 F N 1.888 121.857 119.950 0.031 0.000 2.607 170 F HA 0.210 4.736 4.527 -0.000 0.000 0.374 170 F C 1.663 177.512 175.800 0.082 0.000 1.104 170 F CA 0.658 58.685 58.000 0.046 0.000 1.296 170 F CB 0.616 39.636 39.000 0.034 0.000 1.085 170 F HN 0.044 nan 8.300 nan 0.000 0.584 171 D N 1.664 122.231 120.400 0.278 0.000 2.269 171 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 171 D C -0.197 176.326 176.300 0.372 0.000 0.963 171 D CA 1.248 55.395 54.000 0.244 0.000 0.864 171 D CB 0.129 41.035 40.800 0.177 0.000 0.936 171 D HN 0.486 nan 8.370 nan 0.000 0.505 172 W N 0.360 121.765 121.300 0.174 0.000 3.439 172 W HA 0.353 5.012 4.660 -0.000 0.000 0.323 172 W C -1.804 174.819 176.519 0.173 0.000 1.174 172 W CA -0.620 56.823 57.345 0.163 0.000 1.224 172 W CB 1.178 30.715 29.460 0.128 0.000 1.348 172 W HN -0.476 nan 8.180 nan 0.000 0.498 173 V N 6.228 126.020 119.914 -0.203 0.000 2.638 173 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 173 V C -1.700 174.152 176.094 -0.402 0.000 1.052 173 V CA -0.915 61.256 62.300 -0.215 0.000 0.885 173 V CB 1.759 33.522 31.823 -0.100 0.000 0.999 173 V HN 0.313 nan 8.190 nan 0.000 0.424 174 Y N 4.129 124.174 120.300 -0.424 0.000 2.396 174 Y HA 0.401 4.951 4.550 -0.000 0.000 0.332 174 Y C -1.065 174.793 175.900 -0.070 0.000 1.034 174 Y CA -1.842 56.034 58.100 -0.373 0.000 1.057 174 Y CB 1.568 39.646 38.460 -0.637 0.000 1.220 174 Y HN 0.728 nan 8.280 nan 0.000 0.440 175 Y N 7.122 127.278 120.300 -0.241 0.000 2.636 175 Y HA 0.157 4.707 4.550 -0.000 0.000 0.334 175 Y C 1.236 176.742 175.900 -0.657 0.000 1.286 175 Y CA 0.109 58.029 58.100 -0.300 0.000 1.688 175 Y CB 0.330 38.743 38.460 -0.079 0.000 1.662 175 Y HN 0.925 nan 8.280 nan 0.000 0.465 176 E N 2.092 121.856 120.200 -0.726 0.000 2.152 176 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 176 E C 0.256 176.562 176.600 -0.489 0.000 0.983 176 E CA 0.784 56.506 56.400 -1.130 0.000 0.818 176 E CB 0.320 29.525 29.700 -0.825 0.000 0.758 176 E HN 0.550 nan 8.360 nan 0.000 0.467 177 S N -1.766 113.782 115.700 -0.252 0.000 2.638 177 S HA 0.287 4.756 4.470 -0.000 0.000 0.274 177 S C 0.261 175.066 174.600 0.340 0.000 1.157 177 S CA -0.981 57.293 58.200 0.123 0.000 0.826 177 S CB 1.481 64.755 63.200 0.124 0.000 1.139 177 S HN -0.052 nan 8.310 nan 0.000 0.474 178 K N 0.458 120.985 120.400 0.212 0.000 2.280 178 K HA 0.039 4.359 4.320 -0.000 0.000 0.202 178 K C 1.659 178.430 176.600 0.286 0.000 1.047 178 K CA 1.390 57.728 56.287 0.086 0.000 0.942 178 K CB -0.656 31.780 32.500 -0.107 0.000 0.739 178 K HN 0.728 nan 8.250 nan 0.000 0.457 179 A N 1.258 124.259 122.820 0.301 0.000 2.303 179 A HA 0.019 4.339 4.320 -0.000 0.000 0.217 179 A C 0.444 178.231 177.584 0.339 0.000 1.205 179 A CA -0.004 52.253 52.037 0.367 0.000 0.875 179 A CB -0.100 19.042 19.000 0.237 0.000 0.910 179 A HN 0.482 nan 8.150 nan 0.000 0.501 180 H N -1.824 117.301 119.070 0.093 0.000 3.037 180 H HA 0.447 5.003 4.556 -0.000 0.000 0.336 180 H C -2.164 173.090 175.328 -0.122 0.000 1.323 180 H CA -1.229 54.724 56.048 -0.158 0.000 1.159 180 H CB 0.127 29.840 29.762 -0.082 0.000 1.882 180 H HN -0.095 nan 8.280 nan 0.000 0.535 181 I N 2.371 122.785 120.570 -0.260 0.000 2.377 181 I HA 0.171 4.341 4.170 -0.000 0.000 0.293 181 I C 0.182 176.303 176.117 0.007 0.000 0.987 181 I CA -0.247 60.908 61.300 -0.242 0.000 1.185 181 I CB 0.629 38.441 38.000 -0.314 0.000 1.341 181 I HN 0.705 nan 8.210 nan 0.000 0.455 182 H N 5.239 124.288 119.070 -0.035 0.000 2.517 182 H HA 0.514 5.070 4.556 -0.000 0.000 0.317 182 H C -1.086 174.237 175.328 -0.008 0.000 1.080 182 H CA -0.086 56.040 56.048 0.130 0.000 1.301 182 H CB 1.027 30.977 29.762 0.314 0.000 1.425 182 H HN 0.646 nan 8.280 nan 0.000 0.471 183 C N 4.353 123.336 119.300 -0.529 0.000 2.563 183 C HA 0.744 5.204 4.460 -0.000 0.000 0.314 183 C C -0.507 174.213 174.990 -0.451 0.000 1.199 183 C CA -0.633 58.046 59.018 -0.565 0.000 1.564 183 C CB 0.582 27.569 27.740 -1.255 0.000 2.173 183 C HN 0.972 nan 8.230 nan 0.000 0.485 184 S N 0.805 116.515 115.700 0.016 0.000 2.651 184 S HA 0.926 5.396 4.470 -0.000 0.000 0.279 184 S C -0.914 173.886 174.600 0.334 0.000 1.148 184 S CA -0.594 57.696 58.200 0.151 0.000 0.837 184 S CB 1.264 64.554 63.200 0.150 0.000 1.138 184 S HN 1.646 nan 8.310 nan 0.000 0.478 185 V N -1.762 118.276 119.914 0.207 0.000 3.078 185 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 185 V C -0.626 175.519 176.094 0.086 0.000 1.138 185 V CA -1.375 61.011 62.300 0.143 0.000 1.007 185 V CB 1.124 32.991 31.823 0.072 0.000 1.045 185 V HN 1.044 nan 8.190 nan 0.000 0.432 186 K N 1.852 122.288 120.400 0.060 0.000 2.494 186 K HA 0.465 4.785 4.320 -0.000 0.000 0.273 186 K C 0.580 177.193 176.600 0.021 0.000 0.970 186 K CA 0.547 56.854 56.287 0.034 0.000 0.963 186 K CB 0.435 32.949 32.500 0.022 0.000 0.913 186 K HN 1.137 nan 8.250 nan 0.000 0.502 187 A N 2.245 125.073 122.820 0.014 0.000 2.425 187 A HA -0.016 4.304 4.320 -0.000 0.000 0.242 187 A C 1.026 178.608 177.584 -0.004 0.000 1.077 187 A CA -0.288 51.752 52.037 0.004 0.000 0.781 187 A CB 0.245 19.242 19.000 -0.004 0.000 1.020 187 A HN 0.809 nan 8.150 nan 0.000 0.494 188 E N 1.409 121.602 120.200 -0.011 0.000 2.097 188 E HA -0.238 4.112 4.350 -0.000 0.000 0.196 188 E C 1.303 177.893 176.600 -0.016 0.000 1.000 188 E CA 1.995 58.384 56.400 -0.017 0.000 0.804 188 E CB -0.326 29.360 29.700 -0.023 0.000 0.740 188 E HN 0.900 nan 8.360 nan 0.000 0.454 189 N N -0.548 118.142 118.700 -0.015 0.000 2.461 189 N HA 0.006 4.746 4.740 -0.000 0.000 0.188 189 N C 0.986 176.490 175.510 -0.011 0.000 1.134 189 N CA 0.358 53.400 53.050 -0.014 0.000 0.878 189 N CB 0.120 38.598 38.487 -0.016 0.000 0.972 189 N HN -0.175 nan 8.380 nan 0.000 0.456 190 S N -0.506 115.189 115.700 -0.008 0.000 2.575 190 S HA 0.167 4.637 4.470 -0.000 0.000 0.215 190 S C 0.732 175.330 174.600 -0.004 0.000 0.966 190 S CA -0.070 58.127 58.200 -0.005 0.000 0.911 190 S CB -0.050 63.149 63.200 -0.002 0.000 0.780 190 S HN 0.406 nan 8.310 nan 0.000 0.514 191 V N 0.000 119.910 119.914 -0.007 0.000 2.409 191 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 191 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 191 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556