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 3hvj_1_B DATA FIRST_RESID 45 DATA SEQUENCE GDTKEQRILR YVQQNAKPGD PQSVLEAIDT YCTQKEWAMN VGDAKGQIMD DATA SEQUENCE AVIREYSPSL VLELGAYCGY SAVRMARLLQ PGARLLTMEM NPDYAAITQQ DATA SEQUENCE MLNFAGLQDK VTILNGASQD LIPQLKKKYD VDTLDMVFLD HWKDRYLPDT DATA SEQUENCE LLLEKCGLLR KGTVLLADNV IVPGTPDFLA YVRGSSSFEC THYSSYLEYM DATA SEQUENCE KVVDGLEKAI YQGP 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.942 3.960 -0.029 0.000 0.244 45 G C 0.000 174.918 174.900 0.030 0.000 0.946 45 G CA 0.000 45.116 45.100 0.026 0.000 0.502 46 D N -0.861 119.557 120.400 0.032 0.000 2.340 46 D HA 0.583 5.205 4.640 -0.029 0.000 0.251 46 D C 0.763 177.091 176.300 0.047 0.000 1.080 46 D CA 0.092 54.112 54.000 0.033 0.000 0.971 46 D CB 1.119 41.933 40.800 0.024 0.000 1.137 46 D HN 0.631 nan 8.370 nan 0.000 0.475 47 T N -2.867 111.718 114.554 0.052 0.000 2.927 47 T HA 0.273 4.606 4.350 -0.029 0.000 0.281 47 T C 1.042 175.784 174.700 0.070 0.000 0.998 47 T CA -0.837 61.308 62.100 0.076 0.000 1.019 47 T CB 1.664 70.593 68.868 0.101 0.000 1.061 47 T HN 0.528 nan 8.240 nan 0.000 0.518 48 K N 0.344 120.802 120.400 0.098 0.000 2.063 48 K HA -0.192 4.110 4.320 -0.029 0.000 0.208 48 K C 1.871 178.486 176.600 0.025 0.000 1.048 48 K CA 1.906 58.251 56.287 0.097 0.000 0.928 48 K CB -0.173 32.414 32.500 0.144 0.000 0.713 48 K HN 0.700 nan 8.250 nan 0.000 0.442 49 E N 0.579 120.785 120.200 0.011 0.000 2.072 49 E HA -0.172 4.161 4.350 -0.029 0.000 0.191 49 E C 2.055 178.593 176.600 -0.104 0.000 0.985 49 E CA 1.348 57.680 56.400 -0.113 0.000 0.801 49 E CB -0.032 29.587 29.700 -0.134 0.000 0.750 49 E HN 0.386 nan 8.360 nan 0.000 0.452 50 Q N 0.128 119.904 119.800 -0.040 0.000 2.124 50 Q HA -0.072 4.251 4.340 -0.029 0.000 0.202 50 Q C 2.166 178.109 176.000 -0.094 0.000 0.977 50 Q CA 1.059 56.831 55.803 -0.053 0.000 0.850 50 Q CB -0.087 28.642 28.738 -0.015 0.000 0.901 50 Q HN 0.187 nan 8.270 nan 0.000 0.429 51 R N 0.211 120.656 120.500 -0.092 0.000 2.092 51 R HA -0.085 4.237 4.340 -0.029 0.000 0.231 51 R C 2.223 178.277 176.300 -0.410 0.000 1.119 51 R CA 1.118 57.124 56.100 -0.158 0.000 0.970 51 R CB -0.278 30.000 30.300 -0.036 0.000 0.864 51 R HN 0.270 nan 8.270 nan 0.000 0.440 52 I N 0.668 120.985 120.570 -0.421 0.000 2.179 52 I HA -0.290 3.863 4.170 -0.029 0.000 0.242 52 I C 2.339 178.269 176.117 -0.312 0.000 1.088 52 I CA 0.888 61.885 61.300 -0.506 0.000 1.357 52 I CB -0.269 37.556 38.000 -0.292 0.000 1.051 52 I HN 0.131 nan 8.210 nan 0.000 0.409 53 L N 1.036 122.120 121.223 -0.231 0.000 2.046 53 L HA -0.205 4.118 4.340 -0.029 0.000 0.208 53 L C 2.588 179.324 176.870 -0.223 0.000 1.077 53 L CA 1.825 56.543 54.840 -0.202 0.000 0.747 53 L CB -0.674 41.294 42.059 -0.152 0.000 0.896 53 L HN 0.098 nan 8.230 nan 0.000 0.432 54 R N -2.157 118.228 120.500 -0.191 0.000 2.090 54 R HA -0.220 4.102 4.340 -0.029 0.000 0.228 54 R C 2.384 178.577 176.300 -0.179 0.000 1.110 54 R CA 1.503 57.504 56.100 -0.165 0.000 0.973 54 R CB -0.569 29.667 30.300 -0.107 0.000 0.869 54 R HN 0.508 nan 8.270 nan 0.000 0.440 55 Y N 0.520 120.625 120.300 -0.325 0.000 2.145 55 Y HA -0.231 4.301 4.550 -0.029 0.000 0.286 55 Y C 1.943 177.700 175.900 -0.239 0.000 1.145 55 Y CA 1.818 59.750 58.100 -0.280 0.000 1.148 55 Y CB -0.245 37.948 38.460 -0.445 0.000 0.981 55 Y HN -0.143 nan 8.280 nan 0.000 0.507 56 V N 0.695 120.503 119.914 -0.176 0.000 2.287 56 V HA -0.399 3.703 4.120 -0.029 0.000 0.248 56 V C 2.217 177.957 176.094 -0.590 0.000 1.053 56 V CA 2.465 64.582 62.300 -0.306 0.000 1.027 56 V CB -0.841 30.807 31.823 -0.292 0.000 0.646 56 V HN 0.482 nan 8.190 nan 0.000 0.447 57 Q N -0.845 118.564 119.800 -0.653 0.000 2.170 57 Q HA -0.221 4.101 4.340 -0.029 0.000 0.203 57 Q C 2.367 178.172 176.000 -0.326 0.000 0.976 57 Q CA 1.312 56.676 55.803 -0.732 0.000 0.858 57 Q CB -0.148 28.342 28.738 -0.413 0.000 0.907 57 Q HN 0.623 nan 8.270 nan 0.000 0.433 58 Q N -0.408 119.217 119.800 -0.292 0.000 2.269 58 Q HA 0.024 4.347 4.340 -0.029 0.000 0.201 58 Q C 1.141 177.011 176.000 -0.215 0.000 0.946 58 Q CA 0.850 56.527 55.803 -0.209 0.000 0.877 58 Q CB 0.261 28.869 28.738 -0.216 0.000 0.963 58 Q HN 0.465 nan 8.270 nan 0.000 0.472 59 N N -0.505 118.002 118.700 -0.320 0.000 2.445 59 N HA 0.135 4.858 4.740 -0.029 0.000 0.204 59 N C 0.199 175.644 175.510 -0.109 0.000 1.098 59 N CA 0.261 53.143 53.050 -0.279 0.000 0.859 59 N CB 0.710 38.848 38.487 -0.581 0.000 1.249 59 N HN -0.006 nan 8.380 nan 0.000 0.462 60 A N 1.696 124.473 122.820 -0.071 0.000 2.386 60 A HA 0.199 4.502 4.320 -0.029 0.000 0.248 60 A C 0.419 178.143 177.584 0.233 0.000 1.082 60 A CA -0.188 51.905 52.037 0.093 0.000 0.789 60 A CB 0.378 19.453 19.000 0.124 0.000 1.025 60 A HN 0.157 nan 8.150 nan 0.000 0.490 61 K N 2.235 122.735 120.400 0.167 0.000 2.349 61 K HA 0.312 4.614 4.320 -0.029 0.000 0.288 61 K C -2.578 174.027 176.600 0.009 0.000 1.058 61 K CA -1.499 54.842 56.287 0.090 0.000 0.953 61 K CB 0.282 32.798 32.500 0.028 0.000 0.997 61 K HN 0.321 nan 8.250 nan 0.000 0.477 62 P HA -0.010 nan 4.420 nan 0.000 0.264 62 P C 0.273 177.359 177.300 -0.357 0.000 1.183 62 P CA 0.817 63.494 63.100 -0.705 0.000 0.763 62 P CB 0.682 32.025 31.700 -0.595 0.000 0.807 63 G N 1.709 110.304 108.800 -0.341 0.000 2.162 63 G HA2 -0.219 3.723 3.960 -0.029 0.000 0.260 63 G HA3 -0.219 3.723 3.960 -0.029 0.000 0.260 63 G C -0.059 174.786 174.900 -0.091 0.000 0.976 63 G CA 0.116 45.113 45.100 -0.171 0.000 0.655 63 G HN 0.658 nan 8.290 nan 0.000 0.533 64 D N -0.026 120.340 120.400 -0.057 0.000 2.462 64 D HA 0.503 5.125 4.640 -0.029 0.000 0.249 64 D C -0.918 175.387 176.300 0.009 0.000 1.117 64 D CA -2.125 51.864 54.000 -0.017 0.000 0.900 64 D CB 1.402 42.200 40.800 -0.004 0.000 1.039 64 D HN 0.074 nan 8.370 nan 0.000 0.516 65 P HA -0.160 nan 4.420 nan 0.000 0.216 65 P C 1.276 178.566 177.300 -0.017 0.000 1.150 65 P CA 0.965 64.056 63.100 -0.015 0.000 0.837 65 P CB 0.460 32.134 31.700 -0.043 0.000 0.786 66 Q N -0.302 119.489 119.800 -0.015 0.000 2.135 66 Q HA -0.150 4.173 4.340 -0.029 0.000 0.204 66 Q C 2.344 178.359 176.000 0.025 0.000 0.981 66 Q CA 2.012 57.811 55.803 -0.007 0.000 0.856 66 Q CB -1.258 27.477 28.738 -0.004 0.000 0.902 66 Q HN 0.078 nan 8.270 nan 0.000 0.425 67 S N -1.566 114.158 115.700 0.039 0.000 2.368 67 S HA -0.082 4.370 4.470 -0.029 0.000 0.224 67 S C 1.795 176.447 174.600 0.087 0.000 1.029 67 S CA 1.135 59.374 58.200 0.065 0.000 0.988 67 S CB -0.272 62.970 63.200 0.070 0.000 0.838 67 S HN 0.298 nan 8.310 nan 0.000 0.462 68 V N 2.191 122.158 119.914 0.089 0.000 2.295 68 V HA -0.139 3.964 4.120 -0.029 0.000 0.246 68 V C 2.387 178.529 176.094 0.080 0.000 1.049 68 V CA 1.783 64.137 62.300 0.091 0.000 1.024 68 V CB -0.685 31.198 31.823 0.101 0.000 0.648 68 V HN 0.467 nan 8.190 nan 0.000 0.447 69 L N -0.353 120.892 121.223 0.036 0.000 2.017 69 L HA -0.208 4.115 4.340 -0.029 0.000 0.208 69 L C 2.602 179.601 176.870 0.215 0.000 1.073 69 L CA 1.807 56.680 54.840 0.056 0.000 0.745 69 L CB -0.678 41.327 42.059 -0.090 0.000 0.894 69 L HN 0.391 nan 8.230 nan 0.000 0.432 70 E N 0.122 120.411 120.200 0.148 0.000 2.110 70 E HA -0.210 4.123 4.350 -0.029 0.000 0.193 70 E C 2.294 179.004 176.600 0.184 0.000 0.988 70 E CA 1.115 57.611 56.400 0.159 0.000 0.804 70 E CB -0.171 29.597 29.700 0.114 0.000 0.745 70 E HN 0.506 nan 8.360 nan 0.000 0.458 71 A N 1.143 124.075 122.820 0.187 0.000 1.930 71 A HA -0.157 4.146 4.320 -0.029 0.000 0.217 71 A C 2.162 179.911 177.584 0.275 0.000 1.175 71 A CA 0.990 53.189 52.037 0.271 0.000 0.627 71 A CB -0.505 18.612 19.000 0.195 0.000 0.815 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 I N -0.113 120.584 120.570 0.211 0.000 2.179 72 I HA -0.234 3.919 4.170 -0.029 0.000 0.242 72 I C 1.875 178.046 176.117 0.090 0.000 1.088 72 I CA 1.532 62.930 61.300 0.163 0.000 1.357 72 I CB -0.407 37.754 38.000 0.268 0.000 1.051 72 I HN 0.237 nan 8.210 nan 0.000 0.409 73 D N 0.290 120.795 120.400 0.176 0.000 2.144 73 D HA -0.138 4.484 4.640 -0.029 0.000 0.199 73 D C 2.219 178.502 176.300 -0.029 0.000 0.984 73 D CA 1.496 55.584 54.000 0.147 0.000 0.834 73 D CB -0.335 40.653 40.800 0.313 0.000 0.955 73 D HN 0.280 nan 8.370 nan 0.000 0.465 74 T N -0.030 114.545 114.554 0.036 0.000 2.708 74 T HA -0.193 4.140 4.350 -0.029 0.000 0.266 74 T C 1.813 176.397 174.700 -0.192 0.000 1.037 74 T CA 0.887 62.975 62.100 -0.020 0.000 1.146 74 T CB -0.457 68.471 68.868 0.100 0.000 0.865 74 T HN 0.208 nan 8.240 nan 0.000 0.435 75 Y N 0.825 120.871 120.300 -0.424 0.000 2.181 75 Y HA -0.168 4.364 4.550 -0.029 0.000 0.288 75 Y C 2.471 178.092 175.900 -0.465 0.000 1.146 75 Y CA 0.741 58.456 58.100 -0.641 0.000 1.164 75 Y CB -0.535 37.438 38.460 -0.812 0.000 0.982 75 Y HN 0.209 nan 8.280 nan 0.000 0.515 76 C N -0.503 118.545 119.300 -0.420 0.000 2.468 76 C HA -0.067 4.375 4.460 -0.029 0.000 0.277 76 C C 2.504 177.026 174.990 -0.780 0.000 1.400 76 C CA 1.515 60.122 59.018 -0.684 0.000 1.770 76 C CB -1.241 25.894 27.740 -1.007 0.000 1.905 76 C HN 0.611 nan 8.230 nan 0.000 0.519 77 T N 0.054 114.235 114.554 -0.622 0.000 2.937 77 T HA -0.120 4.212 4.350 -0.029 0.000 0.260 77 T C 1.790 176.358 174.700 -0.221 0.000 1.051 77 T CA 1.266 63.179 62.100 -0.313 0.000 1.141 77 T CB -0.091 68.701 68.868 -0.127 0.000 0.879 77 T HN 0.586 nan 8.240 nan 0.000 0.459 78 Q N -0.276 119.352 119.800 -0.287 0.000 2.394 78 Q HA 0.219 4.541 4.340 -0.029 0.000 0.218 78 Q C 2.039 177.852 176.000 -0.310 0.000 0.907 78 Q CA 0.573 56.232 55.803 -0.239 0.000 0.919 78 Q CB 0.466 29.090 28.738 -0.191 0.000 1.051 78 Q HN 0.320 nan 8.270 nan 0.000 0.538 79 K N -0.360 119.721 120.400 -0.532 0.000 2.273 79 K HA 0.187 4.490 4.320 -0.029 0.000 0.206 79 K C -0.143 176.184 176.600 -0.455 0.000 1.072 79 K CA 0.515 56.448 56.287 -0.590 0.000 0.953 79 K CB 0.894 32.755 32.500 -1.065 0.000 1.043 79 K HN -0.108 nan 8.250 nan 0.000 0.477 80 E N 0.205 120.099 120.200 -0.511 0.000 2.334 80 E HA 0.058 4.390 4.350 -0.029 0.000 0.280 80 E C -1.883 174.671 176.600 -0.077 0.000 0.899 80 E CA -0.428 55.858 56.400 -0.189 0.000 0.813 80 E CB 1.241 30.898 29.700 -0.072 0.000 1.318 80 E HN 0.074 nan 8.360 nan 0.000 0.399 81 W N 3.415 124.633 121.300 -0.136 0.000 2.231 81 W HA 0.254 4.899 4.660 -0.026 0.000 0.341 81 W C -0.428 176.108 176.519 0.029 0.000 1.298 81 W CA 0.569 57.875 57.345 -0.065 0.000 1.266 81 W CB 0.530 29.995 29.460 0.008 0.000 1.172 81 W HN 0.515 nan 8.180 nan 0.000 0.568 82 A N 6.371 128.769 122.820 -0.703 0.000 2.594 82 A HA 0.460 4.763 4.320 -0.029 0.000 0.295 82 A C -0.407 176.496 177.584 -1.134 0.000 1.071 82 A CA -0.833 50.839 52.037 -0.608 0.000 0.685 82 A CB 1.081 20.040 19.000 -0.068 0.000 1.285 82 A HN 0.865 nan 8.150 nan 0.000 0.405 83 M N 0.940 120.035 119.600 -0.842 0.000 3.484 83 M HA 0.219 4.681 4.480 -0.029 0.000 0.196 83 M C -0.413 175.707 176.300 -0.300 0.000 1.359 83 M CA 0.207 55.132 55.300 -0.625 0.000 1.510 83 M CB -1.560 30.823 32.600 -0.361 0.000 1.284 83 M HN 0.531 nan 8.290 nan 0.000 0.463 84 N N -0.316 118.244 118.700 -0.233 0.000 2.503 84 N HA 0.181 4.903 4.740 -0.029 0.000 0.267 84 N C 1.006 176.324 175.510 -0.320 0.000 1.214 84 N CA -0.673 52.257 53.050 -0.200 0.000 0.959 84 N CB 1.532 39.773 38.487 -0.411 0.000 1.142 84 N HN 0.096 nan 8.380 nan 0.000 0.455 85 V N 0.967 120.780 119.914 -0.168 0.000 2.392 85 V HA -0.087 4.016 4.120 -0.029 0.000 0.249 85 V C 1.243 177.169 176.094 -0.281 0.000 1.059 85 V CA 1.845 64.105 62.300 -0.067 0.000 1.051 85 V CB -1.701 30.240 31.823 0.196 0.000 0.658 85 V HN 1.078 nan 8.190 nan 0.000 0.455 86 G N -0.218 108.238 108.800 -0.573 0.000 2.781 86 G HA2 -0.272 3.670 3.960 -0.029 0.000 0.683 86 G HA3 -0.272 3.670 3.960 -0.029 0.000 0.683 86 G C 0.068 174.918 174.900 -0.082 0.000 1.390 86 G CA 0.189 44.936 45.100 -0.588 0.000 0.850 86 G HN 0.358 nan 8.290 nan 0.000 0.557 87 D N -0.175 120.231 120.400 0.009 0.000 2.149 87 D HA 0.190 4.812 4.640 -0.029 0.000 0.201 87 D C 2.669 179.012 176.300 0.072 0.000 0.972 87 D CA 2.442 56.513 54.000 0.119 0.000 0.835 87 D CB -0.225 40.653 40.800 0.131 0.000 0.966 87 D HN 0.973 nan 8.370 nan 0.000 0.476 88 A N 0.449 123.298 122.820 0.050 0.000 1.877 88 A HA -0.163 4.140 4.320 -0.029 0.000 0.216 88 A C 2.126 179.750 177.584 0.065 0.000 1.186 88 A CA 1.362 53.451 52.037 0.087 0.000 0.620 88 A CB -0.409 18.686 19.000 0.158 0.000 0.822 88 A HN 0.153 nan 8.150 nan 0.000 0.443 89 K N -0.900 119.528 120.400 0.047 0.000 2.155 89 K HA -0.027 4.275 4.320 -0.029 0.000 0.203 89 K C 2.049 178.673 176.600 0.040 0.000 1.052 89 K CA 0.731 57.045 56.287 0.044 0.000 0.948 89 K CB -0.308 32.227 32.500 0.058 0.000 0.728 89 K HN 0.469 nan 8.250 nan 0.000 0.448 90 G N 1.307 110.145 108.800 0.063 0.000 2.432 90 G HA2 -0.272 3.670 3.960 -0.029 0.000 0.219 90 G HA3 -0.272 3.670 3.960 -0.029 0.000 0.219 90 G C 1.279 176.178 174.900 -0.002 0.000 1.135 90 G CA 0.435 45.570 45.100 0.059 0.000 0.767 90 G HN 0.316 nan 8.290 nan 0.000 0.550 91 Q N -0.281 119.524 119.800 0.008 0.000 2.124 91 Q HA -0.017 4.306 4.340 -0.029 0.000 0.202 91 Q C 2.577 178.542 176.000 -0.057 0.000 0.977 91 Q CA 0.946 56.740 55.803 -0.015 0.000 0.850 91 Q CB -0.190 28.553 28.738 0.008 0.000 0.901 91 Q HN 0.560 nan 8.270 nan 0.000 0.429 92 I N 0.129 120.653 120.570 -0.076 0.000 2.226 92 I HA -0.295 3.857 4.170 -0.029 0.000 0.245 92 I C 2.377 178.389 176.117 -0.176 0.000 1.100 92 I CA 1.062 62.255 61.300 -0.179 0.000 1.374 92 I CB -0.265 37.611 38.000 -0.206 0.000 1.057 92 I HN 0.275 nan 8.210 nan 0.000 0.413 93 M N 0.444 119.977 119.600 -0.111 0.000 2.065 93 M HA -0.257 4.205 4.480 -0.029 0.000 0.259 93 M C 1.905 178.134 176.300 -0.118 0.000 1.069 93 M CA 1.903 57.126 55.300 -0.128 0.000 1.110 93 M CB -0.577 31.906 32.600 -0.196 0.000 1.328 93 M HN 0.181 nan 8.290 nan 0.000 0.405 94 D N 0.505 120.844 120.400 -0.102 0.000 2.133 94 D HA -0.148 4.475 4.640 -0.029 0.000 0.195 94 D C 1.940 178.200 176.300 -0.067 0.000 0.997 94 D CA 1.792 55.743 54.000 -0.082 0.000 0.840 94 D CB -0.342 40.419 40.800 -0.065 0.000 0.947 94 D HN 0.386 nan 8.370 nan 0.000 0.452 95 A N 0.463 123.236 122.820 -0.079 0.000 1.902 95 A HA -0.149 4.153 4.320 -0.029 0.000 0.217 95 A C 2.545 180.099 177.584 -0.049 0.000 1.181 95 A CA 1.423 53.415 52.037 -0.075 0.000 0.623 95 A CB -0.758 18.177 19.000 -0.107 0.000 0.818 95 A HN 0.159 nan 8.150 nan 0.000 0.443 96 V N 0.647 120.541 119.914 -0.034 0.000 2.295 96 V HA -0.247 3.856 4.120 -0.029 0.000 0.246 96 V C 2.457 178.653 176.094 0.170 0.000 1.049 96 V CA 1.764 64.132 62.300 0.114 0.000 1.024 96 V CB -0.681 31.190 31.823 0.081 0.000 0.648 96 V HN 0.516 nan 8.190 nan 0.000 0.447 97 I N 0.043 120.647 120.570 0.056 0.000 2.208 97 I HA -0.227 3.926 4.170 -0.029 0.000 0.245 97 I C 2.679 178.815 176.117 0.031 0.000 1.097 97 I CA 1.795 63.120 61.300 0.043 0.000 1.363 97 I CB -1.162 36.823 38.000 -0.025 0.000 1.051 97 I HN 0.349 nan 8.210 nan 0.000 0.413 98 R N 0.328 120.823 120.500 -0.009 0.000 2.092 98 R HA -0.182 4.141 4.340 -0.029 0.000 0.231 98 R C 2.172 178.433 176.300 -0.064 0.000 1.119 98 R CA 1.264 57.345 56.100 -0.033 0.000 0.970 98 R CB -0.244 30.030 30.300 -0.043 0.000 0.864 98 R HN 0.482 nan 8.270 nan 0.000 0.440 99 E N 0.040 120.172 120.200 -0.112 0.000 2.046 99 E HA -0.171 4.162 4.350 -0.029 0.000 0.190 99 E C 0.975 177.336 176.600 -0.399 0.000 0.982 99 E CA 1.141 57.357 56.400 -0.306 0.000 0.800 99 E CB 0.083 29.492 29.700 -0.485 0.000 0.756 99 E HN 0.361 nan 8.360 nan 0.000 0.449 100 Y N 0.726 121.032 120.300 0.009 0.000 2.478 100 Y HA 0.131 4.662 4.550 -0.031 0.000 0.261 100 Y C 0.659 176.564 175.900 0.009 0.000 1.127 100 Y CA 0.505 58.615 58.100 0.017 0.000 1.288 100 Y CB 0.283 38.760 38.460 0.029 0.000 1.084 100 Y HN -0.047 nan 8.280 nan 0.000 0.530 101 S N 0.614 116.372 115.700 0.096 0.000 3.229 101 S HA -0.165 4.288 4.470 -0.029 0.000 0.319 101 S C -2.578 172.063 174.600 0.069 0.000 0.897 101 S CA -0.398 57.837 58.200 0.058 0.000 1.333 101 S CB -1.887 61.327 63.200 0.022 0.000 0.914 101 S HN 0.266 nan 8.310 nan 0.000 0.498 102 P HA 0.267 nan 4.420 nan 0.000 0.271 102 P C 0.503 177.823 177.300 0.032 0.000 1.216 102 P CA -0.418 62.718 63.100 0.060 0.000 0.776 102 P CB 1.142 32.872 31.700 0.051 0.000 0.881 103 S N 0.988 116.706 115.700 0.029 0.000 2.458 103 S HA 0.070 4.522 4.470 -0.029 0.000 0.223 103 S C 0.570 175.177 174.600 0.012 0.000 1.019 103 S CA 0.384 58.595 58.200 0.018 0.000 0.937 103 S CB -0.207 63.005 63.200 0.020 0.000 0.788 103 S HN 0.390 nan 8.310 nan 0.000 0.511 104 L N 1.958 123.189 121.223 0.013 0.000 2.446 104 L HA 0.551 4.873 4.340 -0.029 0.000 0.268 104 L C -1.391 175.480 176.870 0.002 0.000 0.975 104 L CA -0.441 54.403 54.840 0.006 0.000 0.848 104 L CB 1.596 43.660 42.059 0.009 0.000 1.225 104 L HN -0.151 nan 8.230 nan 0.000 0.410 105 V N 5.298 125.207 119.914 -0.008 0.000 2.459 105 V HA 0.533 4.635 4.120 -0.029 0.000 0.295 105 V C -0.509 175.571 176.094 -0.023 0.000 1.029 105 V CA -0.696 61.599 62.300 -0.009 0.000 0.874 105 V CB 1.754 33.570 31.823 -0.012 0.000 0.985 105 V HN 0.644 nan 8.190 nan 0.000 0.438 106 L N 4.067 125.276 121.223 -0.024 0.000 2.296 106 L HA 0.602 4.925 4.340 -0.029 0.000 0.286 106 L C -0.197 176.654 176.870 -0.031 0.000 1.023 106 L CA 0.164 54.974 54.840 -0.050 0.000 0.812 106 L CB 1.381 43.398 42.059 -0.069 0.000 1.223 106 L HN 0.836 nan 8.230 nan 0.000 0.421 107 E N 5.312 125.489 120.200 -0.038 0.000 2.158 107 E HA 0.415 4.748 4.350 -0.029 0.000 0.271 107 E C -1.606 174.928 176.600 -0.109 0.000 0.911 107 E CA -0.655 55.748 56.400 0.005 0.000 0.767 107 E CB 1.141 30.879 29.700 0.063 0.000 1.120 107 E HN 0.700 nan 8.360 nan 0.000 0.405 108 L N 4.371 125.460 121.223 -0.224 0.000 2.264 108 L HA 0.565 4.887 4.340 -0.029 0.000 0.287 108 L C 0.189 176.888 176.870 -0.287 0.000 1.039 108 L CA -0.436 54.146 54.840 -0.431 0.000 0.829 108 L CB 1.220 42.713 42.059 -0.944 0.000 1.211 108 L HN 0.858 nan 8.230 nan 0.000 0.427 109 G N 2.201 110.924 108.800 -0.128 0.000 3.421 109 G HA2 0.051 3.993 3.960 -0.029 0.000 0.686 109 G HA3 0.051 3.993 3.960 -0.029 0.000 0.686 109 G C 0.139 175.087 174.900 0.080 0.000 1.056 109 G CA -0.206 44.902 45.100 0.012 0.000 0.891 109 G HN 0.799 nan 8.290 nan 0.000 0.514 110 A N 3.307 126.190 122.820 0.105 0.000 1.973 110 A HA 0.555 4.857 4.320 -0.029 0.000 0.210 110 A C 1.483 179.171 177.584 0.172 0.000 1.200 110 A CA 1.556 53.663 52.037 0.117 0.000 0.707 110 A CB -0.271 18.772 19.000 0.072 0.000 0.862 110 A HN 2.434 nan 8.150 nan 0.000 0.461 111 Y N -0.731 119.570 120.300 0.002 0.000 2.817 111 Y HA -0.473 4.059 4.550 -0.029 0.000 0.471 111 Y C 1.729 177.538 175.900 -0.152 0.000 1.142 111 Y CA 1.409 59.402 58.100 -0.179 0.000 2.725 111 Y CB -1.507 36.842 38.460 -0.186 0.000 1.169 111 Y HN 0.321 nan 8.280 nan 0.000 0.619 112 C N 1.246 120.215 119.300 -0.551 0.000 2.697 112 C HA 0.493 4.935 4.460 -0.029 0.000 0.267 112 C C 1.787 176.702 174.990 -0.125 0.000 1.278 112 C CA 1.002 59.761 59.018 -0.432 0.000 1.708 112 C CB -0.605 26.793 27.740 -0.570 0.000 1.860 112 C HN 1.451 nan 8.230 nan 0.000 0.589 113 G N -0.460 108.332 108.800 -0.013 0.000 2.176 113 G HA2 -0.374 3.568 3.960 -0.029 0.000 0.232 113 G HA3 -0.374 3.568 3.960 -0.029 0.000 0.232 113 G C 0.531 175.460 174.900 0.048 0.000 0.986 113 G CA 0.431 45.544 45.100 0.020 0.000 0.643 113 G HN 0.453 nan 8.290 nan 0.000 0.522 114 Y N 2.139 122.432 120.300 -0.012 0.000 2.114 114 Y HA -0.144 4.393 4.550 -0.022 0.000 0.282 114 Y C 2.874 178.762 175.900 -0.019 0.000 1.165 114 Y CA 3.005 61.105 58.100 0.000 0.000 1.148 114 Y CB -0.261 38.219 38.460 0.034 0.000 0.972 114 Y HN 0.297 nan 8.280 nan 0.000 0.504 115 S N -0.009 115.759 115.700 0.114 0.000 2.383 115 S HA -0.137 4.316 4.470 -0.029 0.000 0.227 115 S C 2.225 176.736 174.600 -0.148 0.000 1.026 115 S CA 0.846 59.014 58.200 -0.052 0.000 0.981 115 S CB -0.697 62.534 63.200 0.052 0.000 0.818 115 S HN 0.629 nan 8.310 nan 0.000 0.472 116 A N 1.183 123.962 122.820 -0.069 0.000 1.902 116 A HA -0.029 4.273 4.320 -0.029 0.000 0.217 116 A C 2.317 179.835 177.584 -0.110 0.000 1.181 116 A CA 1.387 53.379 52.037 -0.076 0.000 0.623 116 A CB -0.858 18.123 19.000 -0.032 0.000 0.818 116 A HN 0.336 nan 8.150 nan 0.000 0.443 117 V N -0.161 119.675 119.914 -0.130 0.000 2.295 117 V HA -0.249 3.854 4.120 -0.029 0.000 0.246 117 V C 2.643 178.615 176.094 -0.204 0.000 1.049 117 V CA 2.372 64.582 62.300 -0.150 0.000 1.024 117 V CB -0.796 30.934 31.823 -0.154 0.000 0.648 117 V HN 0.645 nan 8.190 nan 0.000 0.447 118 R N -0.365 119.951 120.500 -0.308 0.000 2.083 118 R HA -0.134 4.188 4.340 -0.029 0.000 0.237 118 R C 2.251 178.422 176.300 -0.215 0.000 1.137 118 R CA 1.988 57.901 56.100 -0.311 0.000 0.951 118 R CB -0.269 29.794 30.300 -0.394 0.000 0.851 118 R HN 0.440 nan 8.270 nan 0.000 0.434 119 M N -1.121 118.352 119.600 -0.211 0.000 2.248 119 M HA 0.055 4.517 4.480 -0.029 0.000 0.265 119 M C 2.327 178.557 176.300 -0.116 0.000 1.079 119 M CA 1.380 56.577 55.300 -0.173 0.000 1.150 119 M CB -0.095 32.387 32.600 -0.197 0.000 1.366 119 M HN 0.296 nan 8.290 nan 0.000 0.433 120 A N 1.331 124.087 122.820 -0.106 0.000 2.019 120 A HA -0.177 4.126 4.320 -0.029 0.000 0.219 120 A C 2.103 179.647 177.584 -0.066 0.000 1.164 120 A CA 1.624 53.616 52.037 -0.074 0.000 0.644 120 A CB -0.813 18.149 19.000 -0.064 0.000 0.805 120 A HN 0.610 nan 8.150 nan 0.000 0.449 121 R N -0.348 120.105 120.500 -0.079 0.000 2.235 121 R HA 0.097 4.419 4.340 -0.029 0.000 0.213 121 R C 0.888 177.154 176.300 -0.057 0.000 1.059 121 R CA 1.385 57.445 56.100 -0.066 0.000 0.997 121 R CB -0.384 29.871 30.300 -0.075 0.000 0.884 121 R HN 0.467 nan 8.270 nan 0.000 0.462 122 L N 1.128 122.314 121.223 -0.061 0.000 2.693 122 L HA 0.320 4.642 4.340 -0.029 0.000 0.235 122 L C 0.332 177.179 176.870 -0.037 0.000 1.127 122 L CA -0.423 54.388 54.840 -0.049 0.000 0.914 122 L CB 0.333 42.359 42.059 -0.055 0.000 1.193 122 L HN 0.063 nan 8.230 nan 0.000 0.502 123 L N 1.720 122.921 121.223 -0.038 0.000 2.453 123 L HA 0.061 4.384 4.340 -0.029 0.000 0.272 123 L C 0.807 177.665 176.870 -0.020 0.000 1.182 123 L CA 0.009 54.833 54.840 -0.026 0.000 0.858 123 L CB 0.600 42.643 42.059 -0.027 0.000 1.120 123 L HN 0.320 nan 8.230 nan 0.000 0.474 124 Q N 3.582 123.374 119.800 -0.012 0.000 2.492 124 Q HA 0.281 4.604 4.340 -0.029 0.000 0.238 124 Q C -2.442 173.553 176.000 -0.010 0.000 1.045 124 Q CA -1.802 53.995 55.803 -0.010 0.000 0.934 124 Q CB -0.241 28.494 28.738 -0.004 0.000 1.276 124 Q HN 0.307 nan 8.270 nan 0.000 0.521 125 P HA 0.055 nan 4.420 nan 0.000 0.268 125 P C 0.441 177.738 177.300 -0.005 0.000 1.204 125 P CA 1.231 64.326 63.100 -0.009 0.000 0.768 125 P CB 0.557 32.252 31.700 -0.009 0.000 0.842 126 G N 1.396 110.193 108.800 -0.005 0.000 2.241 126 G HA2 -0.202 3.740 3.960 -0.029 0.000 0.244 126 G HA3 -0.202 3.740 3.960 -0.029 0.000 0.244 126 G C 0.480 175.380 174.900 0.000 0.000 0.998 126 G CA 0.051 45.150 45.100 -0.001 0.000 0.621 126 G HN 0.862 nan 8.290 nan 0.000 0.519 127 A N 0.030 122.849 122.820 -0.002 0.000 2.386 127 A HA 0.759 5.062 4.320 -0.029 0.000 0.248 127 A C 0.563 178.144 177.584 -0.005 0.000 1.082 127 A CA 1.031 53.067 52.037 -0.001 0.000 0.789 127 A CB 0.467 19.466 19.000 -0.002 0.000 1.025 127 A HN 1.191 nan 8.150 nan 0.000 0.490 128 R N 0.936 121.434 120.500 -0.004 0.000 2.628 128 R HA 0.616 4.939 4.340 -0.029 0.000 0.288 128 R C -1.888 174.403 176.300 -0.016 0.000 0.980 128 R CA -0.665 55.431 56.100 -0.008 0.000 0.891 128 R CB 1.259 31.560 30.300 0.002 0.000 1.188 128 R HN 0.668 nan 8.270 nan 0.000 0.450 129 L N 5.138 126.346 121.223 -0.025 0.000 2.307 129 L HA 0.522 4.845 4.340 -0.029 0.000 0.284 129 L C -1.665 175.177 176.870 -0.046 0.000 1.023 129 L CA -0.404 54.415 54.840 -0.035 0.000 0.810 129 L CB 1.607 43.642 42.059 -0.041 0.000 1.231 129 L HN 0.635 nan 8.230 nan 0.000 0.423 130 L N 4.577 125.761 121.223 -0.064 0.000 2.305 130 L HA 0.521 4.844 4.340 -0.029 0.000 0.284 130 L C -0.208 176.599 176.870 -0.106 0.000 1.013 130 L CA -0.399 54.377 54.840 -0.107 0.000 0.819 130 L CB 1.788 43.757 42.059 -0.150 0.000 1.227 130 L HN 0.635 nan 8.230 nan 0.000 0.417 131 T N 4.821 119.314 114.554 -0.103 0.000 2.809 131 T HA 0.571 4.903 4.350 -0.029 0.000 0.284 131 T C -0.433 174.209 174.700 -0.097 0.000 0.992 131 T CA -0.474 61.579 62.100 -0.079 0.000 0.957 131 T CB 0.687 69.533 68.868 -0.036 0.000 0.942 131 T HN 0.425 nan 8.240 nan 0.000 0.439 132 M N 4.192 123.725 119.600 -0.113 0.000 2.157 132 M HA 0.506 4.969 4.480 -0.029 0.000 0.354 132 M C -0.495 175.755 176.300 -0.083 0.000 1.170 132 M CA -0.595 54.634 55.300 -0.119 0.000 1.060 132 M CB 1.311 33.818 32.600 -0.155 0.000 1.615 132 M HN 0.553 nan 8.290 nan 0.000 0.460 133 E N 3.570 123.737 120.200 -0.055 0.000 2.287 133 E HA 0.306 4.638 4.350 -0.029 0.000 0.274 133 E C -0.333 176.247 176.600 -0.033 0.000 0.896 133 E CA -0.529 55.860 56.400 -0.018 0.000 0.788 133 E CB 1.250 30.975 29.700 0.041 0.000 1.244 133 E HN 0.673 nan 8.360 nan 0.000 0.408 134 M N 2.319 121.879 119.600 -0.066 0.000 2.514 134 M HA 0.334 4.796 4.480 -0.029 0.000 0.258 134 M C 0.490 176.747 176.300 -0.073 0.000 1.119 134 M CA 0.448 55.697 55.300 -0.085 0.000 1.111 134 M CB 0.018 32.527 32.600 -0.151 0.000 1.390 134 M HN 0.209 nan 8.290 nan 0.000 0.475 135 N N 2.629 121.290 118.700 -0.066 0.000 2.420 135 N HA 0.232 4.954 4.740 -0.029 0.000 0.249 135 N C -2.068 173.391 175.510 -0.086 0.000 1.033 135 N CA -1.866 51.101 53.050 -0.138 0.000 0.944 135 N CB 1.352 39.636 38.487 -0.340 0.000 1.113 135 N HN 0.001 nan 8.380 nan 0.000 0.502 136 P HA -0.067 nan 4.420 nan 0.000 0.218 136 P C 0.337 177.623 177.300 -0.023 0.000 1.149 136 P CA 1.018 64.098 63.100 -0.034 0.000 0.817 136 P CB 0.591 32.273 31.700 -0.030 0.000 0.785 137 D N -1.192 119.167 120.400 -0.068 0.000 2.149 137 D HA -0.130 4.493 4.640 -0.029 0.000 0.201 137 D C 2.005 178.367 176.300 0.104 0.000 0.972 137 D CA 1.124 55.114 54.000 -0.017 0.000 0.835 137 D CB -0.610 40.156 40.800 -0.058 0.000 0.966 137 D HN 0.169 nan 8.370 nan 0.000 0.476 138 Y N 1.498 121.806 120.300 0.013 0.000 2.200 138 Y HA 0.033 4.566 4.550 -0.029 0.000 0.290 138 Y C 2.564 178.454 175.900 -0.017 0.000 1.137 138 Y CA 0.029 58.125 58.100 -0.006 0.000 1.163 138 Y CB -1.204 37.293 38.460 0.063 0.000 0.988 138 Y HN -0.100 nan 8.280 nan 0.000 0.518 139 A N 0.297 123.210 122.820 0.155 0.000 1.908 139 A HA -0.146 4.156 4.320 -0.029 0.000 0.218 139 A C 2.541 180.154 177.584 0.048 0.000 1.181 139 A CA 2.112 54.194 52.037 0.076 0.000 0.627 139 A CB -1.151 17.873 19.000 0.041 0.000 0.818 139 A HN 0.378 nan 8.150 nan 0.000 0.445 140 A N -0.274 122.572 122.820 0.043 0.000 1.933 140 A HA -0.064 4.238 4.320 -0.029 0.000 0.218 140 A C 2.125 179.721 177.584 0.020 0.000 1.175 140 A CA 1.508 53.561 52.037 0.027 0.000 0.628 140 A CB -0.550 18.462 19.000 0.021 0.000 0.814 140 A HN 0.504 nan 8.150 nan 0.000 0.444 141 I N -0.701 119.883 120.570 0.024 0.000 2.252 141 I HA -0.197 3.956 4.170 -0.029 0.000 0.245 141 I C 2.556 178.658 176.117 -0.025 0.000 1.102 141 I CA 1.625 62.917 61.300 -0.014 0.000 1.385 141 I CB -0.483 37.494 38.000 -0.039 0.000 1.064 141 I HN 0.244 nan 8.210 nan 0.000 0.414 142 T N -0.213 114.335 114.554 -0.010 0.000 2.746 142 T HA -0.272 4.061 4.350 -0.029 0.000 0.267 142 T C 1.815 176.517 174.700 0.003 0.000 1.039 142 T CA 1.555 63.650 62.100 -0.008 0.000 1.142 142 T CB -0.222 68.652 68.868 0.010 0.000 0.866 142 T HN 0.246 nan 8.240 nan 0.000 0.444 143 Q N 0.759 120.565 119.800 0.011 0.000 2.084 143 Q HA -0.113 4.209 4.340 -0.029 0.000 0.202 143 Q C 2.385 178.398 176.000 0.022 0.000 0.978 143 Q CA 1.489 57.301 55.803 0.014 0.000 0.844 143 Q CB -0.261 28.486 28.738 0.016 0.000 0.898 143 Q HN 0.353 nan 8.270 nan 0.000 0.426 144 Q N -0.717 119.095 119.800 0.019 0.000 2.119 144 Q HA -0.121 4.202 4.340 -0.029 0.000 0.201 144 Q C 1.993 178.026 176.000 0.056 0.000 0.972 144 Q CA 1.350 57.174 55.803 0.034 0.000 0.847 144 Q CB -0.316 28.428 28.738 0.009 0.000 0.903 144 Q HN 0.402 nan 8.270 nan 0.000 0.433 145 M N 0.315 119.927 119.600 0.019 0.000 2.086 145 M HA -0.106 4.356 4.480 -0.029 0.000 0.261 145 M C 1.935 178.278 176.300 0.073 0.000 1.067 145 M CA 1.367 56.683 55.300 0.027 0.000 1.116 145 M CB -0.377 32.215 32.600 -0.013 0.000 1.348 145 M HN 0.120 nan 8.290 nan 0.000 0.407 146 L N -0.698 120.549 121.223 0.041 0.000 2.056 146 L HA -0.225 4.098 4.340 -0.029 0.000 0.207 146 L C 1.990 178.884 176.870 0.040 0.000 1.078 146 L CA 1.539 56.396 54.840 0.028 0.000 0.749 146 L CB -0.888 41.175 42.059 0.007 0.000 0.901 146 L HN 0.434 nan 8.230 nan 0.000 0.433 147 N N -0.350 118.381 118.700 0.051 0.000 2.069 147 N HA -0.253 4.469 4.740 -0.029 0.000 0.191 147 N C 1.874 177.416 175.510 0.053 0.000 1.031 147 N CA 1.273 54.349 53.050 0.042 0.000 0.852 147 N CB -0.241 38.275 38.487 0.049 0.000 1.018 147 N HN 0.133 nan 8.380 nan 0.000 0.423 148 F N 1.647 121.580 119.950 -0.028 0.000 2.161 148 F HA -0.114 4.403 4.527 -0.017 0.000 0.300 148 F C 2.205 177.986 175.800 -0.032 0.000 1.089 148 F CA 1.085 59.066 58.000 -0.031 0.000 1.282 148 F CB -0.072 38.908 39.000 -0.033 0.000 1.010 148 F HN -0.015 nan 8.300 nan 0.000 0.485 149 A N -0.364 122.528 122.820 0.121 0.000 2.206 149 A HA 0.287 4.590 4.320 -0.029 0.000 0.211 149 A C 1.837 179.398 177.584 -0.038 0.000 1.158 149 A CA 0.838 52.902 52.037 0.045 0.000 0.761 149 A CB -1.343 17.686 19.000 0.049 0.000 0.801 149 A HN 0.902 nan 8.150 nan 0.000 0.473 150 G N -1.298 107.467 108.800 -0.059 0.000 2.147 150 G HA2 -0.227 3.716 3.960 -0.029 0.000 0.244 150 G HA3 -0.227 3.716 3.960 -0.029 0.000 0.244 150 G C 0.441 175.317 174.900 -0.039 0.000 1.005 150 G CA 0.492 45.555 45.100 -0.062 0.000 0.713 150 G HN 0.548 nan 8.290 nan 0.000 0.515 151 L N 0.619 121.827 121.223 -0.026 0.000 2.808 151 L HA 0.133 4.456 4.340 -0.029 0.000 0.246 151 L C 2.664 179.523 176.870 -0.018 0.000 1.153 151 L CA 0.499 55.324 54.840 -0.024 0.000 0.956 151 L CB 0.178 42.220 42.059 -0.028 0.000 1.270 151 L HN 0.423 nan 8.230 nan 0.000 0.528 152 Q N 0.021 119.813 119.800 -0.013 0.000 2.197 152 Q HA -0.241 4.081 4.340 -0.029 0.000 0.207 152 Q C 0.547 176.543 176.000 -0.008 0.000 0.984 152 Q CA 1.806 57.605 55.803 -0.007 0.000 0.869 152 Q CB -0.391 28.345 28.738 -0.004 0.000 0.906 152 Q HN 0.396 nan 8.270 nan 0.000 0.426 153 D N 0.735 121.128 120.400 -0.012 0.000 2.347 153 D HA 0.039 4.662 4.640 -0.029 0.000 0.213 153 D C 0.998 177.293 176.300 -0.009 0.000 0.985 153 D CA 0.502 54.497 54.000 -0.009 0.000 0.879 153 D CB 0.186 40.980 40.800 -0.011 0.000 0.919 153 D HN 0.410 nan 8.370 nan 0.000 0.526 154 K N -0.158 120.234 120.400 -0.014 0.000 2.367 154 K HA 0.163 4.466 4.320 -0.029 0.000 0.194 154 K C -0.105 176.484 176.600 -0.018 0.000 1.027 154 K CA 0.130 56.408 56.287 -0.016 0.000 1.075 154 K CB 1.639 34.126 32.500 -0.023 0.000 0.845 154 K HN -0.118 nan 8.250 nan 0.000 0.529 155 V N 1.258 121.163 119.914 -0.016 0.000 2.588 155 V HA 0.243 4.345 4.120 -0.029 0.000 0.304 155 V C -0.562 175.524 176.094 -0.014 0.000 1.042 155 V CA -0.882 61.406 62.300 -0.021 0.000 0.877 155 V CB 1.961 33.770 31.823 -0.024 0.000 0.996 155 V HN -0.034 nan 8.190 nan 0.000 0.425 156 T N 5.667 120.207 114.554 -0.023 0.000 2.791 156 T HA 0.600 4.933 4.350 -0.029 0.000 0.288 156 T C -0.176 174.495 174.700 -0.049 0.000 0.999 156 T CA -0.165 61.923 62.100 -0.020 0.000 0.952 156 T CB 0.917 69.781 68.868 -0.006 0.000 0.938 156 T HN 0.399 nan 8.240 nan 0.000 0.444 157 I N 4.087 124.640 120.570 -0.029 0.000 2.396 157 I HA 0.243 4.396 4.170 -0.029 0.000 0.289 157 I C -0.098 175.990 176.117 -0.048 0.000 1.056 157 I CA -0.414 60.864 61.300 -0.036 0.000 1.365 157 I CB 0.553 38.547 38.000 -0.010 0.000 1.407 157 I HN 0.364 nan 8.210 nan 0.000 0.509 158 L N 7.005 128.169 121.223 -0.098 0.000 2.265 158 L HA 0.360 4.682 4.340 -0.029 0.000 0.289 158 L C -0.360 176.476 176.870 -0.056 0.000 1.033 158 L CA -0.522 54.250 54.840 -0.113 0.000 0.814 158 L CB 0.543 42.435 42.059 -0.278 0.000 1.203 158 L HN 0.573 nan 8.230 nan 0.000 0.423 159 N N 2.837 121.531 118.700 -0.009 0.000 2.406 159 N HA 0.639 5.361 4.740 -0.029 0.000 0.251 159 N C 0.246 175.752 175.510 -0.007 0.000 1.069 159 N CA 0.044 53.090 53.050 -0.005 0.000 0.947 159 N CB 1.412 39.905 38.487 0.009 0.000 1.111 159 N HN 0.843 nan 8.380 nan 0.000 0.497 160 G N 0.195 108.979 108.800 -0.027 0.000 2.359 160 G HA2 0.404 4.346 3.960 -0.029 0.000 0.293 160 G HA3 0.404 4.346 3.960 -0.029 0.000 0.293 160 G C -1.706 173.161 174.900 -0.054 0.000 1.300 160 G CA -0.641 44.442 45.100 -0.028 0.000 0.888 160 G HN 0.606 nan 8.290 nan 0.000 0.541 161 A N -0.039 122.752 122.820 -0.048 0.000 2.328 161 A HA 0.678 4.981 4.320 -0.029 0.000 0.284 161 A C 1.723 179.280 177.584 -0.045 0.000 1.160 161 A CA 0.926 52.926 52.037 -0.062 0.000 0.818 161 A CB 0.713 19.689 19.000 -0.041 0.000 1.087 161 A HN 2.242 nan 8.150 nan 0.000 0.504 162 S N 1.874 117.542 115.700 -0.054 0.000 2.372 162 S HA -0.323 4.130 4.470 -0.029 0.000 0.227 162 S C 1.752 176.342 174.600 -0.018 0.000 1.044 162 S CA 1.715 59.882 58.200 -0.056 0.000 1.050 162 S CB -0.514 62.644 63.200 -0.071 0.000 0.901 162 S HN 0.904 nan 8.310 nan 0.000 0.447 163 Q N 1.583 121.389 119.800 0.010 0.000 2.224 163 Q HA -0.149 4.174 4.340 -0.029 0.000 0.203 163 Q C 0.895 176.905 176.000 0.016 0.000 0.970 163 Q CA 1.725 57.541 55.803 0.022 0.000 0.865 163 Q CB -0.624 28.137 28.738 0.038 0.000 0.922 163 Q HN 0.558 nan 8.270 nan 0.000 0.445 164 D N 0.896 121.302 120.400 0.011 0.000 2.183 164 D HA 0.064 4.686 4.640 -0.029 0.000 0.205 164 D C 2.233 178.547 176.300 0.024 0.000 0.962 164 D CA 0.625 54.635 54.000 0.017 0.000 0.849 164 D CB 0.094 40.903 40.800 0.015 0.000 0.978 164 D HN 0.254 nan 8.370 nan 0.000 0.488 165 L N 0.411 121.641 121.223 0.012 0.000 2.162 165 L HA 0.039 4.362 4.340 -0.029 0.000 0.205 165 L C 2.478 179.359 176.870 0.019 0.000 1.086 165 L CA 0.314 55.166 54.840 0.021 0.000 0.778 165 L CB -0.167 41.875 42.059 -0.029 0.000 0.928 165 L HN -0.073 nan 8.230 nan 0.000 0.446 166 I N 0.566 121.132 120.570 -0.006 0.000 2.151 166 I HA -0.227 3.925 4.170 -0.029 0.000 0.243 166 I C -0.468 175.662 176.117 0.022 0.000 1.080 166 I CA 1.570 62.867 61.300 -0.006 0.000 1.339 166 I CB -1.238 36.752 38.000 -0.016 0.000 1.039 166 I HN 0.224 nan 8.210 nan 0.000 0.409 167 P HA -0.108 nan 4.420 nan 0.000 0.237 167 P C 0.958 178.286 177.300 0.048 0.000 1.178 167 P CA 1.080 64.200 63.100 0.033 0.000 0.766 167 P CB -0.017 31.699 31.700 0.027 0.000 0.876 168 Q N -1.356 118.489 119.800 0.075 0.000 2.392 168 Q HA 0.148 4.471 4.340 -0.029 0.000 0.203 168 Q C 1.818 177.920 176.000 0.170 0.000 0.917 168 Q CA 0.061 55.927 55.803 0.104 0.000 0.939 168 Q CB -0.263 28.553 28.738 0.131 0.000 1.063 168 Q HN 0.274 nan 8.270 nan 0.000 0.516 169 L N 0.848 122.167 121.223 0.160 0.000 1.989 169 L HA -0.259 4.064 4.340 -0.029 0.000 0.211 169 L C 2.256 179.219 176.870 0.155 0.000 1.071 169 L CA 1.573 56.529 54.840 0.194 0.000 0.749 169 L CB -0.347 41.755 42.059 0.072 0.000 0.890 169 L HN 0.217 nan 8.230 nan 0.000 0.431 170 K N 0.355 120.805 120.400 0.084 0.000 2.002 170 K HA -0.218 4.084 4.320 -0.029 0.000 0.209 170 K C 2.129 178.753 176.600 0.039 0.000 1.048 170 K CA 1.980 58.300 56.287 0.055 0.000 0.930 170 K CB -0.097 32.424 32.500 0.035 0.000 0.714 170 K HN 0.339 nan 8.250 nan 0.000 0.438 171 K N 1.078 121.494 120.400 0.026 0.000 2.031 171 K HA -0.060 4.242 4.320 -0.029 0.000 0.205 171 K C 1.949 178.516 176.600 -0.055 0.000 1.049 171 K CA 1.278 57.560 56.287 -0.009 0.000 0.939 171 K CB -0.118 32.376 32.500 -0.010 0.000 0.717 171 K HN -0.110 nan 8.250 nan 0.000 0.438 172 K N -0.766 119.579 120.400 -0.091 0.000 2.137 172 K HA 0.016 4.319 4.320 -0.029 0.000 0.202 172 K C 0.876 177.191 176.600 -0.475 0.000 1.052 172 K CA 1.048 57.143 56.287 -0.321 0.000 0.961 172 K CB 0.123 32.338 32.500 -0.474 0.000 0.741 172 K HN 0.230 nan 8.250 nan 0.000 0.452 173 Y N -0.110 120.186 120.300 -0.006 0.000 2.531 173 Y HA 0.100 4.632 4.550 -0.030 0.000 0.249 173 Y C -0.296 175.601 175.900 -0.005 0.000 1.168 173 Y CA -0.495 57.602 58.100 -0.006 0.000 1.226 173 Y CB 0.576 39.031 38.460 -0.008 0.000 1.177 173 Y HN 0.102 nan 8.280 nan 0.000 0.527 174 D N 0.065 120.512 120.400 0.079 0.000 2.835 174 D HA -0.150 4.472 4.640 -0.029 0.000 0.230 174 D C -1.094 175.241 176.300 0.060 0.000 1.130 174 D CA 0.285 54.315 54.000 0.050 0.000 0.738 174 D CB -0.925 39.896 40.800 0.035 0.000 1.090 174 D HN 0.006 nan 8.370 nan 0.000 0.433 175 V N 0.611 120.567 119.914 0.070 0.000 2.481 175 V HA 0.329 4.432 4.120 -0.029 0.000 0.286 175 V C 1.095 177.210 176.094 0.036 0.000 1.042 175 V CA -0.068 62.264 62.300 0.052 0.000 0.928 175 V CB 1.808 33.662 31.823 0.052 0.000 0.986 175 V HN 0.210 nan 8.190 nan 0.000 0.462 176 D N 2.590 123.006 120.400 0.028 0.000 2.454 176 D HA 0.076 4.698 4.640 -0.029 0.000 0.247 176 D C 0.767 177.079 176.300 0.020 0.000 1.143 176 D CA 1.344 55.358 54.000 0.023 0.000 0.972 176 D CB 0.464 41.277 40.800 0.022 0.000 1.070 176 D HN 0.713 nan 8.370 nan 0.000 0.433 177 T N -1.631 112.934 114.554 0.019 0.000 2.896 177 T HA 0.634 4.966 4.350 -0.029 0.000 0.297 177 T C -0.241 174.466 174.700 0.012 0.000 1.108 177 T CA -0.934 61.174 62.100 0.013 0.000 1.004 177 T CB 1.203 70.083 68.868 0.020 0.000 1.159 177 T HN 0.048 nan 8.240 nan 0.000 0.499 178 L N 1.661 122.886 121.223 0.003 0.000 2.357 178 L HA 0.427 4.749 4.340 -0.029 0.000 0.273 178 L C 0.767 177.644 176.870 0.011 0.000 1.080 178 L CA -0.881 53.961 54.840 0.003 0.000 0.803 178 L CB 0.750 42.803 42.059 -0.010 0.000 1.174 178 L HN 0.729 nan 8.230 nan 0.000 0.443 179 D N 1.256 121.665 120.400 0.015 0.000 2.213 179 D HA 0.074 4.697 4.640 -0.029 0.000 0.205 179 D C 0.241 176.544 176.300 0.005 0.000 0.961 179 D CA 1.219 55.231 54.000 0.020 0.000 0.853 179 D CB 0.638 41.458 40.800 0.032 0.000 0.967 179 D HN 0.390 nan 8.370 nan 0.000 0.496 180 M N 0.306 119.909 119.600 0.005 0.000 2.471 180 M HA 0.305 4.768 4.480 -0.029 0.000 0.284 180 M C -2.351 173.960 176.300 0.017 0.000 1.203 180 M CA -0.497 54.806 55.300 0.005 0.000 0.915 180 M CB 2.719 35.325 32.600 0.009 0.000 1.734 180 M HN -0.390 nan 8.290 nan 0.000 0.485 181 V N 3.845 123.778 119.914 0.032 0.000 2.577 181 V HA 0.529 4.631 4.120 -0.029 0.000 0.303 181 V C -1.422 174.711 176.094 0.064 0.000 1.042 181 V CA -0.568 61.744 62.300 0.019 0.000 0.872 181 V CB 1.798 33.611 31.823 -0.016 0.000 0.998 181 V HN 0.730 nan 8.190 nan 0.000 0.423 182 F N 6.052 125.935 119.950 -0.112 0.000 2.411 182 F HA 0.737 5.250 4.527 -0.024 0.000 0.352 182 F C -0.686 174.985 175.800 -0.215 0.000 1.123 182 F CA -0.956 56.969 58.000 -0.125 0.000 1.044 182 F CB 1.258 40.206 39.000 -0.086 0.000 1.135 182 F HN 0.302 nan 8.300 nan 0.000 0.461 183 L N 6.282 126.980 121.223 -0.875 0.000 2.262 183 L HA 0.344 4.666 4.340 -0.029 0.000 0.288 183 L C -0.289 175.936 176.870 -1.075 0.000 1.035 183 L CA 0.057 54.298 54.840 -0.999 0.000 0.820 183 L CB 1.143 42.417 42.059 -1.308 0.000 1.204 183 L HN 0.557 nan 8.230 nan 0.000 0.424 184 D N 0.421 120.478 120.400 -0.572 0.000 2.914 184 D HA 0.094 4.716 4.640 -0.029 0.000 0.349 184 D C 0.124 176.515 176.300 0.152 0.000 1.540 184 D CA -0.122 53.773 54.000 -0.176 0.000 0.778 184 D CB 0.257 40.954 40.800 -0.172 0.000 1.213 184 D HN 0.536 nan 8.370 nan 0.000 0.451 185 H N -2.099 116.988 119.070 0.029 0.000 3.560 185 H HA 0.425 4.964 4.556 -0.028 0.000 0.243 185 H C -0.155 175.354 175.328 0.301 0.000 1.654 185 H CA -0.706 55.380 56.048 0.063 0.000 1.630 185 H CB -0.716 28.992 29.762 -0.089 0.000 1.226 185 H HN -0.123 nan 8.280 nan 0.000 0.907 186 W N 1.935 123.158 121.300 -0.128 0.000 2.264 186 W HA 0.146 4.789 4.660 -0.028 0.000 0.331 186 W C 1.227 177.581 176.519 -0.275 0.000 1.364 186 W CA -0.582 56.660 57.345 -0.171 0.000 1.253 186 W CB 0.164 29.546 29.460 -0.131 0.000 1.215 186 W HN 0.545 nan 8.180 nan 0.000 0.561 187 K N 1.707 122.058 120.400 -0.082 0.000 2.097 187 K HA -0.169 4.134 4.320 -0.029 0.000 0.205 187 K C 1.181 177.587 176.600 -0.323 0.000 1.050 187 K CA 1.668 57.678 56.287 -0.462 0.000 0.938 187 K CB -0.662 31.576 32.500 -0.437 0.000 0.718 187 K HN 0.526 nan 8.250 nan 0.000 0.442 188 D N 0.173 120.489 120.400 -0.141 0.000 2.378 188 D HA -0.112 4.511 4.640 -0.029 0.000 0.227 188 D C 1.162 177.458 176.300 -0.007 0.000 1.012 188 D CA 0.502 54.459 54.000 -0.072 0.000 0.905 188 D CB 0.093 40.858 40.800 -0.059 0.000 0.895 188 D HN -0.067 nan 8.370 nan 0.000 0.532 189 R N -0.778 119.713 120.500 -0.015 0.000 2.334 189 R HA 0.103 4.425 4.340 -0.029 0.000 0.212 189 R C 1.014 177.389 176.300 0.125 0.000 0.897 189 R CA -0.079 56.029 56.100 0.013 0.000 1.056 189 R CB -0.631 29.624 30.300 -0.075 0.000 1.046 189 R HN 0.236 nan 8.270 nan 0.000 0.513 190 Y N 1.157 121.381 120.300 -0.127 0.000 2.097 190 Y HA -0.205 4.328 4.550 -0.028 0.000 0.282 190 Y C 2.225 178.200 175.900 0.126 0.000 1.152 190 Y CA 0.822 58.877 58.100 -0.075 0.000 1.136 190 Y CB -0.780 37.447 38.460 -0.388 0.000 0.975 190 Y HN -0.037 nan 8.280 nan 0.000 0.498 191 L N 0.733 122.162 121.223 0.344 0.000 1.976 191 L HA -0.078 4.245 4.340 -0.029 0.000 0.209 191 L C -0.702 176.229 176.870 0.102 0.000 1.071 191 L CA 1.971 56.961 54.840 0.251 0.000 0.746 191 L CB -1.934 40.204 42.059 0.131 0.000 0.890 191 L HN -0.004 nan 8.230 nan 0.000 0.432 192 P HA -0.144 nan 4.420 nan 0.000 0.216 192 P C 0.910 178.253 177.300 0.072 0.000 1.153 192 P CA 1.738 64.867 63.100 0.048 0.000 0.858 192 P CB -0.145 31.589 31.700 0.056 0.000 0.789 193 D N -1.614 118.858 120.400 0.120 0.000 2.178 193 D HA -0.080 4.543 4.640 -0.029 0.000 0.202 193 D C 1.850 178.206 176.300 0.092 0.000 0.974 193 D CA 1.208 55.272 54.000 0.107 0.000 0.841 193 D CB -0.910 39.981 40.800 0.153 0.000 0.953 193 D HN 0.144 nan 8.370 nan 0.000 0.478 194 T N 0.916 115.556 114.554 0.144 0.000 2.777 194 T HA -0.044 4.288 4.350 -0.029 0.000 0.266 194 T C 2.184 176.978 174.700 0.157 0.000 1.040 194 T CA 0.527 62.741 62.100 0.190 0.000 1.141 194 T CB -0.184 68.880 68.868 0.326 0.000 0.868 194 T HN 0.131 nan 8.240 nan 0.000 0.444 195 L N 0.318 121.587 121.223 0.078 0.000 2.083 195 L HA -0.041 4.281 4.340 -0.029 0.000 0.209 195 L C 2.402 179.300 176.870 0.047 0.000 1.083 195 L CA 0.653 55.516 54.840 0.038 0.000 0.752 195 L CB -0.501 41.523 42.059 -0.059 0.000 0.899 195 L HN 0.212 nan 8.230 nan 0.000 0.433 196 L N -0.205 121.042 121.223 0.041 0.000 2.056 196 L HA -0.156 4.166 4.340 -0.029 0.000 0.207 196 L C 2.319 179.202 176.870 0.022 0.000 1.078 196 L CA 1.602 56.460 54.840 0.030 0.000 0.749 196 L CB -0.371 41.706 42.059 0.030 0.000 0.901 196 L HN 0.082 nan 8.230 nan 0.000 0.433 197 L N -0.679 120.557 121.223 0.021 0.000 2.079 197 L HA -0.249 4.074 4.340 -0.029 0.000 0.210 197 L C 2.494 179.343 176.870 -0.034 0.000 1.081 197 L CA 1.601 56.437 54.840 -0.007 0.000 0.752 197 L CB -0.598 41.457 42.059 -0.008 0.000 0.896 197 L HN 0.368 nan 8.230 nan 0.000 0.433 198 E N -0.027 120.163 120.200 -0.017 0.000 2.047 198 E HA -0.260 4.072 4.350 -0.029 0.000 0.191 198 E C 2.142 178.746 176.600 0.006 0.000 0.987 198 E CA 1.076 57.451 56.400 -0.042 0.000 0.799 198 E CB -0.061 29.675 29.700 0.060 0.000 0.752 198 E HN 0.325 nan 8.360 nan 0.000 0.449 199 K N 0.721 121.139 120.400 0.029 0.000 2.074 199 K HA -0.160 4.143 4.320 -0.029 0.000 0.209 199 K C 1.717 178.329 176.600 0.020 0.000 1.048 199 K CA 1.575 57.880 56.287 0.030 0.000 0.926 199 K CB -0.114 32.403 32.500 0.029 0.000 0.713 199 K HN 0.141 nan 8.250 nan 0.000 0.444 200 C N 0.624 119.931 119.300 0.012 0.000 2.539 200 C HA 0.232 4.674 4.460 -0.029 0.000 0.271 200 C C 1.196 176.190 174.990 0.006 0.000 1.412 200 C CA 0.285 59.309 59.018 0.010 0.000 1.729 200 C CB -1.272 26.473 27.740 0.009 0.000 1.739 200 C HN 0.804 nan 8.230 nan 0.000 0.570 201 G N 0.908 109.708 108.800 0.000 0.000 2.198 201 G HA2 -0.281 3.661 3.960 -0.029 0.000 0.260 201 G HA3 -0.281 3.661 3.960 -0.029 0.000 0.260 201 G C 0.499 175.391 174.900 -0.013 0.000 1.025 201 G CA 0.372 45.472 45.100 0.001 0.000 0.769 201 G HN 0.579 nan 8.290 nan 0.000 0.507 202 L N -0.977 120.223 121.223 -0.038 0.000 2.529 202 L HA 0.365 4.687 4.340 -0.029 0.000 0.223 202 L C 1.341 178.174 176.870 -0.061 0.000 1.113 202 L CA 0.245 55.064 54.840 -0.036 0.000 0.861 202 L CB 0.045 42.086 42.059 -0.030 0.000 1.012 202 L HN 0.248 nan 8.230 nan 0.000 0.461 203 L N 0.684 121.824 121.223 -0.138 0.000 2.309 203 L HA 0.452 4.775 4.340 -0.029 0.000 0.282 203 L C 0.019 176.878 176.870 -0.018 0.000 1.036 203 L CA -0.593 54.125 54.840 -0.203 0.000 0.806 203 L CB 1.333 42.983 42.059 -0.683 0.000 1.220 203 L HN 0.157 nan 8.230 nan 0.000 0.429 204 R N 1.338 121.902 120.500 0.107 0.000 2.828 204 R HA 0.474 4.797 4.340 -0.029 0.000 0.264 204 R C -0.583 175.874 176.300 0.262 0.000 1.022 204 R CA -1.115 55.093 56.100 0.180 0.000 1.021 204 R CB 1.378 31.732 30.300 0.089 0.000 1.163 204 R HN 0.395 nan 8.270 nan 0.000 0.494 205 K N 0.397 120.873 120.400 0.126 0.000 2.453 205 K HA 0.055 4.358 4.320 -0.029 0.000 0.280 205 K C 0.373 177.002 176.600 0.047 0.000 1.045 205 K CA 1.487 57.782 56.287 0.013 0.000 1.059 205 K CB -0.091 32.382 32.500 -0.044 0.000 0.901 205 K HN 0.892 nan 8.250 nan 0.000 0.475 206 G N 2.632 111.458 108.800 0.043 0.000 2.213 206 G HA2 -0.234 3.708 3.960 -0.029 0.000 0.226 206 G HA3 -0.234 3.708 3.960 -0.029 0.000 0.226 206 G C 0.121 175.040 174.900 0.032 0.000 0.992 206 G CA 0.136 45.263 45.100 0.045 0.000 0.632 206 G HN 0.670 nan 8.290 nan 0.000 0.511 207 T N 1.632 116.233 114.554 0.079 0.000 2.871 207 T HA 0.400 4.733 4.350 -0.029 0.000 0.296 207 T C 0.543 175.265 174.700 0.037 0.000 0.998 207 T CA 0.429 62.561 62.100 0.053 0.000 1.162 207 T CB 1.834 70.743 68.868 0.069 0.000 0.947 207 T HN 0.559 nan 8.240 nan 0.000 0.536 208 V N 6.068 125.949 119.914 -0.055 0.000 2.350 208 V HA 0.318 4.421 4.120 -0.029 0.000 0.276 208 V C 0.305 176.413 176.094 0.023 0.000 1.028 208 V CA -0.738 61.502 62.300 -0.100 0.000 0.860 208 V CB 0.835 32.437 31.823 -0.369 0.000 0.990 208 V HN 0.689 nan 8.190 nan 0.000 0.453 209 L N 5.940 127.235 121.223 0.120 0.000 2.292 209 L HA 0.562 4.885 4.340 -0.029 0.000 0.284 209 L C -0.566 176.393 176.870 0.147 0.000 1.065 209 L CA -0.492 54.434 54.840 0.144 0.000 0.806 209 L CB 1.453 43.652 42.059 0.234 0.000 1.175 209 L HN 0.461 nan 8.230 nan 0.000 0.431 210 L N 3.770 125.066 121.223 0.122 0.000 2.376 210 L HA 0.741 5.064 4.340 -0.029 0.000 0.275 210 L C -0.497 176.371 176.870 -0.003 0.000 0.987 210 L CA -0.136 54.805 54.840 0.168 0.000 0.828 210 L CB 1.635 43.862 42.059 0.281 0.000 1.249 210 L HN 0.657 nan 8.230 nan 0.000 0.409 211 A N 3.501 126.319 122.820 -0.003 0.000 2.318 211 A HA 0.600 4.902 4.320 -0.029 0.000 0.317 211 A C -0.888 176.679 177.584 -0.029 0.000 1.159 211 A CA -0.613 51.304 52.037 -0.200 0.000 0.799 211 A CB 0.754 19.666 19.000 -0.146 0.000 1.194 211 A HN 0.691 nan 8.150 nan 0.000 0.479 212 D N 1.132 121.446 120.400 -0.144 0.000 2.344 212 D HA 0.263 4.886 4.640 -0.029 0.000 0.244 212 D C 0.511 176.892 176.300 0.135 0.000 1.134 212 D CA 0.775 54.801 54.000 0.043 0.000 0.930 212 D CB 0.240 41.050 40.800 0.018 0.000 1.175 212 D HN 0.645 nan 8.370 nan 0.000 0.437 213 N N -0.193 118.572 118.700 0.109 0.000 2.741 213 N HA -0.238 4.484 4.740 -0.029 0.000 0.251 213 N C 1.011 176.541 175.510 0.033 0.000 1.112 213 N CA 0.629 53.719 53.050 0.067 0.000 0.750 213 N CB -1.410 37.098 38.487 0.035 0.000 1.119 213 N HN 0.253 nan 8.380 nan 0.000 0.561 214 V N -2.888 117.087 119.914 0.102 0.000 2.913 214 V HA -0.095 4.007 4.120 -0.029 0.000 0.260 214 V C 1.671 177.815 176.094 0.083 0.000 1.098 214 V CA 1.386 63.754 62.300 0.113 0.000 1.121 214 V CB -0.242 31.724 31.823 0.239 0.000 0.714 214 V HN 0.346 nan 8.190 nan 0.000 0.487 215 I N -0.085 120.542 120.570 0.095 0.000 2.899 215 I HA 0.276 4.428 4.170 -0.029 0.000 0.257 215 I C 0.781 176.915 176.117 0.029 0.000 1.115 215 I CA 0.848 62.184 61.300 0.059 0.000 1.451 215 I CB 0.193 38.247 38.000 0.090 0.000 1.251 215 I HN 0.203 nan 8.210 nan 0.000 0.456 216 V N 2.682 122.619 119.914 0.038 0.000 2.525 216 V HA 0.275 4.377 4.120 -0.029 0.000 0.299 216 V C -1.886 174.224 176.094 0.027 0.000 1.034 216 V CA -0.849 61.465 62.300 0.023 0.000 0.863 216 V CB 2.134 33.980 31.823 0.038 0.000 0.999 216 V HN -0.028 nan 8.190 nan 0.000 0.423 217 P HA 0.111 nan 4.420 nan 0.000 0.226 217 P C 0.644 177.912 177.300 -0.053 0.000 1.153 217 P CA 1.389 64.469 63.100 -0.034 0.000 0.777 217 P CB 0.122 31.791 31.700 -0.052 0.000 0.794 218 G N -0.922 107.839 108.800 -0.065 0.000 2.770 218 G HA2 0.081 4.023 3.960 -0.029 0.000 0.686 218 G HA3 0.081 4.023 3.960 -0.029 0.000 0.686 218 G C -0.362 174.463 174.900 -0.124 0.000 1.180 218 G CA -0.402 44.661 45.100 -0.061 0.000 0.767 218 G HN 0.096 nan 8.290 nan 0.000 0.646 219 T N 0.363 114.861 114.554 -0.093 0.000 3.401 219 T HA 0.649 4.981 4.350 -0.029 0.000 0.341 219 T C -1.312 173.408 174.700 0.033 0.000 1.674 219 T CA -0.972 61.062 62.100 -0.111 0.000 1.600 219 T CB 1.941 70.664 68.868 -0.242 0.000 0.974 219 T HN 0.292 nan 8.240 nan 0.000 0.672 220 P HA -0.093 nan 4.420 nan 0.000 0.217 220 P C 1.464 178.791 177.300 0.044 0.000 1.150 220 P CA 1.220 64.331 63.100 0.018 0.000 0.832 220 P CB 0.173 31.868 31.700 -0.008 0.000 0.787 221 D N -0.440 119.991 120.400 0.051 0.000 2.117 221 D HA -0.219 4.404 4.640 -0.029 0.000 0.198 221 D C 1.953 178.333 176.300 0.133 0.000 0.982 221 D CA 1.017 55.060 54.000 0.070 0.000 0.828 221 D CB -1.493 39.334 40.800 0.044 0.000 0.967 221 D HN 0.145 nan 8.370 nan 0.000 0.464 222 F N 0.768 120.739 119.950 0.035 0.000 2.095 222 F HA -0.134 4.376 4.527 -0.029 0.000 0.298 222 F C 2.131 177.977 175.800 0.076 0.000 1.104 222 F CA 0.979 59.033 58.000 0.090 0.000 1.232 222 F CB -0.319 38.753 39.000 0.120 0.000 0.987 222 F HN -0.077 nan 8.300 nan 0.000 0.475 223 L N 0.650 121.923 121.223 0.083 0.000 1.994 223 L HA -0.109 4.214 4.340 -0.029 0.000 0.208 223 L C 2.743 179.555 176.870 -0.096 0.000 1.071 223 L CA 2.041 56.860 54.840 -0.036 0.000 0.745 223 L CB -1.709 40.385 42.059 0.057 0.000 0.892 223 L HN 0.245 nan 8.230 nan 0.000 0.431 224 A N -1.700 121.106 122.820 -0.023 0.000 1.917 224 A HA -0.323 3.979 4.320 -0.029 0.000 0.219 224 A C 2.315 179.897 177.584 -0.004 0.000 1.182 224 A CA 2.097 54.128 52.037 -0.010 0.000 0.633 224 A CB -1.078 17.935 19.000 0.022 0.000 0.819 224 A HN 0.537 nan 8.150 nan 0.000 0.448 225 Y N 1.089 121.299 120.300 -0.149 0.000 2.109 225 Y HA -0.172 4.360 4.550 -0.030 0.000 0.285 225 Y C 2.526 178.286 175.900 -0.233 0.000 1.131 225 Y CA 2.239 60.240 58.100 -0.165 0.000 1.121 225 Y CB -0.580 37.774 38.460 -0.177 0.000 0.987 225 Y HN 0.192 nan 8.280 nan 0.000 0.495 226 V N -0.929 118.581 119.914 -0.674 0.000 2.515 226 V HA -0.142 3.960 4.120 -0.029 0.000 0.250 226 V C 2.191 178.072 176.094 -0.356 0.000 1.058 226 V CA 1.898 63.707 62.300 -0.819 0.000 1.064 226 V CB -0.793 30.405 31.823 -1.042 0.000 0.675 226 V HN 0.280 nan 8.190 nan 0.000 0.461 227 R N 1.210 121.558 120.500 -0.253 0.000 2.073 227 R HA 0.107 4.430 4.340 -0.029 0.000 0.229 227 R C 2.528 178.769 176.300 -0.099 0.000 1.120 227 R CA 1.374 57.397 56.100 -0.128 0.000 0.967 227 R CB -0.785 29.459 30.300 -0.094 0.000 0.862 227 R HN 0.601 nan 8.270 nan 0.000 0.436 228 G N 0.138 108.875 108.800 -0.104 0.000 2.464 228 G HA2 -0.146 3.797 3.960 -0.029 0.000 0.217 228 G HA3 -0.146 3.797 3.960 -0.029 0.000 0.217 228 G C 0.513 175.375 174.900 -0.063 0.000 1.138 228 G CA -0.022 45.043 45.100 -0.059 0.000 0.793 228 G HN 0.236 nan 8.290 nan 0.000 0.539 229 S N 0.325 115.947 115.700 -0.130 0.000 2.548 229 S HA 0.285 4.737 4.470 -0.029 0.000 0.277 229 S C 1.885 176.451 174.600 -0.058 0.000 1.315 229 S CA 0.350 58.486 58.200 -0.107 0.000 1.050 229 S CB 1.124 64.163 63.200 -0.269 0.000 0.918 229 S HN 0.368 nan 8.310 nan 0.000 0.497 230 S N 3.678 119.346 115.700 -0.052 0.000 2.474 230 S HA -0.060 4.393 4.470 -0.029 0.000 0.235 230 S C 1.621 176.136 174.600 -0.141 0.000 0.997 230 S CA 0.930 59.086 58.200 -0.074 0.000 0.949 230 S CB -0.343 62.819 63.200 -0.064 0.000 0.766 230 S HN 0.616 nan 8.310 nan 0.000 0.517 231 S N 0.667 116.257 115.700 -0.184 0.000 2.515 231 S HA 0.301 4.754 4.470 -0.029 0.000 0.231 231 S C -0.241 173.942 174.600 -0.695 0.000 0.987 231 S CA 0.288 58.217 58.200 -0.451 0.000 0.936 231 S CB -0.250 62.711 63.200 -0.398 0.000 0.766 231 S HN 0.560 nan 8.310 nan 0.000 0.528 232 F N 1.391 121.249 119.950 -0.153 0.000 2.547 232 F HA 0.420 4.929 4.527 -0.030 0.000 0.316 232 F C -0.113 175.630 175.800 -0.096 0.000 1.121 232 F CA -1.026 56.913 58.000 -0.102 0.000 0.911 232 F CB 1.387 40.306 39.000 -0.136 0.000 1.179 232 F HN -0.208 nan 8.300 nan 0.000 0.443 233 E N 2.519 122.782 120.200 0.106 0.000 2.109 233 E HA 0.378 4.711 4.350 -0.029 0.000 0.278 233 E C -1.104 175.553 176.600 0.096 0.000 0.954 233 E CA -0.247 56.192 56.400 0.066 0.000 0.779 233 E CB 1.688 31.410 29.700 0.037 0.000 1.093 233 E HN 0.511 nan 8.360 nan 0.000 0.401 234 C N 2.304 121.642 119.300 0.063 0.000 2.376 234 C HA 0.655 5.097 4.460 -0.029 0.000 0.335 234 C C 0.378 175.389 174.990 0.035 0.000 1.229 234 C CA -0.478 58.574 59.018 0.057 0.000 1.867 234 C CB 1.234 28.984 27.740 0.017 0.000 2.319 234 C HN 0.580 nan 8.230 nan 0.000 0.515 235 T N 0.908 115.483 114.554 0.035 0.000 2.881 235 T HA 0.346 4.679 4.350 -0.029 0.000 0.290 235 T C -1.079 173.539 174.700 -0.137 0.000 1.000 235 T CA -0.250 61.796 62.100 -0.091 0.000 0.978 235 T CB 0.947 69.724 68.868 -0.152 0.000 0.997 235 T HN 0.748 nan 8.240 nan 0.000 0.443 236 H N 1.596 120.495 119.070 -0.284 0.000 2.467 236 H HA 0.516 5.055 4.556 -0.028 0.000 0.326 236 H C -1.527 173.546 175.328 -0.425 0.000 1.094 236 H CA -0.569 55.350 56.048 -0.215 0.000 1.253 236 H CB 0.452 30.156 29.762 -0.096 0.000 1.439 236 H HN 0.586 nan 8.280 nan 0.000 0.479 237 Y N 2.811 122.796 120.300 -0.525 0.000 2.345 237 Y HA 0.250 4.784 4.550 -0.026 0.000 0.331 237 Y C 0.236 175.827 175.900 -0.516 0.000 0.959 237 Y CA -0.640 57.248 58.100 -0.354 0.000 1.204 237 Y CB 1.612 39.977 38.460 -0.158 0.000 1.135 237 Y HN 0.530 nan 8.280 nan 0.000 0.477 238 S N 2.381 117.956 115.700 -0.208 0.000 2.537 238 S HA 0.663 5.115 4.470 -0.029 0.000 0.275 238 S C -0.018 174.480 174.600 -0.169 0.000 1.272 238 S CA 0.012 58.121 58.200 -0.152 0.000 1.050 238 S CB 0.970 64.148 63.200 -0.038 0.000 0.961 238 S HN 0.757 nan 8.310 nan 0.000 0.496 239 S N 2.849 118.404 115.700 -0.242 0.000 3.888 239 S HA 0.663 5.116 4.470 -0.029 0.000 0.307 239 S C -2.104 172.131 174.600 -0.608 0.000 1.122 239 S CA -0.487 57.491 58.200 -0.369 0.000 1.197 239 S CB -0.039 63.100 63.200 -0.100 0.000 1.533 239 S HN 0.706 nan 8.310 nan 0.000 0.696 240 Y N 0.597 120.920 120.300 0.038 0.000 2.524 240 Y HA 0.611 5.142 4.550 -0.030 0.000 0.347 240 Y C -0.486 175.432 175.900 0.030 0.000 1.005 240 Y CA -0.954 57.168 58.100 0.037 0.000 1.025 240 Y CB 1.303 39.782 38.460 0.031 0.000 1.275 240 Y HN 0.569 nan 8.280 nan 0.000 0.460 241 L N 4.415 125.770 121.223 0.219 0.000 2.525 241 L HA 0.059 4.381 4.340 -0.029 0.000 0.278 241 L C 0.426 177.377 176.870 0.135 0.000 1.218 241 L CA -0.340 54.599 54.840 0.166 0.000 0.878 241 L CB 0.243 42.409 42.059 0.178 0.000 1.127 241 L HN 0.627 nan 8.230 nan 0.000 0.492 242 E N 5.040 125.250 120.200 0.017 0.000 2.820 242 E HA -0.231 4.101 4.350 -0.029 0.000 0.251 242 E C -0.385 176.144 176.600 -0.118 0.000 0.944 242 E CA 0.290 56.479 56.400 -0.351 0.000 0.955 242 E CB -0.481 28.807 29.700 -0.688 0.000 0.904 242 E HN 0.691 nan 8.360 nan 0.000 0.513 243 Y N -0.879 119.496 120.300 0.126 0.000 4.798 243 Y HA -0.300 4.231 4.550 -0.031 0.000 0.237 243 Y C 0.451 176.442 175.900 0.152 0.000 1.017 243 Y CA 1.318 59.496 58.100 0.131 0.000 2.010 243 Y CB -2.382 36.161 38.460 0.138 0.000 1.582 243 Y HN 0.562 nan 8.280 nan 0.000 0.621 244 M N -1.390 118.333 119.600 0.205 0.000 2.846 244 M HA 0.494 4.956 4.480 -0.029 0.000 0.282 244 M C 0.679 176.998 176.300 0.031 0.000 1.266 244 M CA -1.041 54.331 55.300 0.121 0.000 0.766 244 M CB 1.580 34.258 32.600 0.130 0.000 1.739 244 M HN -0.292 nan 8.290 nan 0.000 0.442 245 K N 0.581 120.982 120.400 0.002 0.000 2.413 245 K HA 0.312 4.614 4.320 -0.029 0.000 0.204 245 K C -0.507 176.188 176.600 0.159 0.000 1.041 245 K CA 0.057 56.313 56.287 -0.051 0.000 1.082 245 K CB 0.568 32.975 32.500 -0.156 0.000 0.871 245 K HN 0.417 nan 8.250 nan 0.000 0.535 246 V N 2.425 122.422 119.914 0.138 0.000 2.599 246 V HA -0.035 4.068 4.120 -0.029 0.000 0.300 246 V C 0.826 177.048 176.094 0.212 0.000 1.034 246 V CA -0.159 62.223 62.300 0.136 0.000 1.115 246 V CB 0.883 32.750 31.823 0.073 0.000 0.934 246 V HN -0.113 nan 8.190 nan 0.000 0.485 247 V N 5.109 125.120 119.914 0.162 0.000 2.572 247 V HA 0.262 4.364 4.120 -0.029 0.000 0.291 247 V C 0.153 176.288 176.094 0.068 0.000 1.039 247 V CA 0.357 62.712 62.300 0.092 0.000 1.055 247 V CB 1.277 33.127 31.823 0.046 0.000 0.969 247 V HN 1.070 nan 8.190 nan 0.000 0.482 248 D N 2.029 122.453 120.400 0.040 0.000 2.610 248 D HA 0.809 5.431 4.640 -0.029 0.000 0.271 248 D C -0.243 176.085 176.300 0.047 0.000 1.174 248 D CA 0.264 54.304 54.000 0.066 0.000 0.949 248 D CB 2.361 43.210 40.800 0.083 0.000 1.430 248 D HN 0.775 nan 8.370 nan 0.000 0.467 249 G N -0.485 108.371 108.800 0.093 0.000 2.608 249 G HA2 0.559 4.502 3.960 -0.029 0.000 0.291 249 G HA3 0.559 4.502 3.960 -0.029 0.000 0.291 249 G C -1.890 173.057 174.900 0.079 0.000 1.425 249 G CA -0.631 44.482 45.100 0.020 0.000 0.787 249 G HN 0.378 nan 8.290 nan 0.000 0.484 250 L N -0.129 121.108 121.223 0.024 0.000 2.330 250 L HA 0.729 5.051 4.340 -0.029 0.000 0.271 250 L C -0.170 176.819 176.870 0.199 0.000 1.013 250 L CA -0.852 54.078 54.840 0.150 0.000 0.816 250 L CB 2.108 44.277 42.059 0.184 0.000 1.287 250 L HN 0.567 nan 8.230 nan 0.000 0.435 251 E N 1.754 122.128 120.200 0.291 0.000 2.158 251 E HA 0.327 4.659 4.350 -0.029 0.000 0.271 251 E C -1.057 175.736 176.600 0.321 0.000 0.911 251 E CA -0.592 56.007 56.400 0.331 0.000 0.767 251 E CB 1.200 31.134 29.700 0.389 0.000 1.120 251 E HN 0.376 nan 8.360 nan 0.000 0.405 252 K N 2.815 123.410 120.400 0.324 0.000 2.234 252 K HA 0.672 4.975 4.320 -0.029 0.000 0.277 252 K C -1.451 175.275 176.600 0.209 0.000 1.038 252 K CA -0.598 55.865 56.287 0.292 0.000 0.888 252 K CB 0.961 33.704 32.500 0.406 0.000 1.091 252 K HN 0.469 nan 8.250 nan 0.000 0.467 253 A N 6.553 129.494 122.820 0.202 0.000 2.363 253 A HA 0.438 4.741 4.320 -0.029 0.000 0.296 253 A C -0.725 177.048 177.584 0.316 0.000 1.237 253 A CA -0.802 51.359 52.037 0.206 0.000 0.773 253 A CB 0.346 19.366 19.000 0.034 0.000 1.153 253 A HN 0.778 nan 8.150 nan 0.000 0.473 254 I N 2.971 123.698 120.570 0.262 0.000 2.304 254 I HA 0.156 4.309 4.170 -0.029 0.000 0.291 254 I C -0.324 175.899 176.117 0.176 0.000 1.018 254 I CA -0.645 60.759 61.300 0.173 0.000 1.260 254 I CB 0.885 38.925 38.000 0.067 0.000 1.390 254 I HN 0.723 nan 8.210 nan 0.000 0.475 255 Y N 6.456 126.749 120.300 -0.012 0.000 2.511 255 Y HA -0.021 4.511 4.550 -0.029 0.000 0.332 255 Y C 1.188 176.948 175.900 -0.233 0.000 1.177 255 Y CA 0.354 58.260 58.100 -0.323 0.000 1.422 255 Y CB 0.725 39.032 38.460 -0.255 0.000 1.271 255 Y HN 0.526 nan 8.280 nan 0.000 0.550 256 Q N 4.051 123.350 119.800 -0.835 0.000 2.352 256 Q HA 0.305 4.627 4.340 -0.029 0.000 0.212 256 Q C 0.765 176.360 176.000 -0.674 0.000 0.888 256 Q CA 0.689 56.149 55.803 -0.572 0.000 0.934 256 Q CB 0.655 29.148 28.738 -0.408 0.000 1.093 256 Q HN 0.999 nan 8.270 nan 0.000 0.523 257 G N 2.135 110.151 108.800 -1.307 0.000 2.525 257 G HA2 -0.100 3.842 3.960 -0.029 0.000 0.685 257 G HA3 -0.100 3.842 3.960 -0.029 0.000 0.685 257 G C -2.847 171.710 174.900 -0.572 0.000 1.290 257 G CA -0.738 43.930 45.100 -0.720 0.000 0.915 257 G HN -0.009 nan 8.290 nan 0.000 0.548 258 P HA 0.000 nan 4.420 nan 0.000 0.216 258 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 258 P CB 0.000 31.711 31.700 0.019 0.000 0.726