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 3p5t_1_A DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGRQD DATA SEQUENCE GVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNLE 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 34 E HA 0.000 nan 4.350 nan 0.000 0.291 34 E C 0.000 176.545 176.600 -0.091 0.000 1.382 34 E CA 0.000 56.341 56.400 -0.098 0.000 0.976 34 E CB 0.000 29.646 29.700 -0.089 0.000 0.812 35 R N 0.112 120.557 120.500 -0.091 0.000 2.572 35 R HA 0.549 4.889 4.340 0.001 0.000 0.273 35 R C -1.627 174.683 176.300 0.017 0.000 1.168 35 R CA 0.371 56.460 56.100 -0.019 0.000 1.021 35 R CB 1.867 32.163 30.300 -0.008 0.000 1.249 35 R HN 0.670 nan 8.270 nan 0.000 0.423 36 T N 5.833 120.398 114.554 0.018 0.000 2.744 36 T HA 0.508 4.859 4.350 0.001 0.000 0.291 36 T C -0.252 174.455 174.700 0.013 0.000 0.957 36 T CA -0.372 61.721 62.100 -0.011 0.000 1.002 36 T CB 0.373 69.231 68.868 -0.016 0.000 0.919 36 T HN 0.291 nan 8.240 nan 0.000 0.468 37 I N 3.676 124.237 120.570 -0.015 0.000 2.433 37 I HA 0.351 4.522 4.170 0.001 0.000 0.292 37 I C 0.121 176.269 176.117 0.052 0.000 1.001 37 I CA -1.007 60.316 61.300 0.040 0.000 1.119 37 I CB 1.753 39.778 38.000 0.041 0.000 1.289 37 I HN 0.482 nan 8.210 nan 0.000 0.438 38 N N 6.509 125.229 118.700 0.033 0.000 2.444 38 N HA 0.483 5.224 4.740 0.001 0.000 0.271 38 N C -0.670 174.744 175.510 -0.160 0.000 1.069 38 N CA -0.216 52.773 53.050 -0.102 0.000 0.965 38 N CB 1.722 40.179 38.487 -0.049 0.000 1.092 38 N HN 0.433 nan 8.380 nan 0.000 0.476 39 L N 2.501 123.515 121.223 -0.348 0.000 2.322 39 L HA 0.552 4.893 4.340 0.001 0.000 0.269 39 L C -0.902 175.753 176.870 -0.360 0.000 1.012 39 L CA -0.867 53.866 54.840 -0.179 0.000 0.815 39 L CB 1.094 43.099 42.059 -0.089 0.000 1.295 39 L HN 0.422 nan 8.230 nan 0.000 0.438 40 Y N -0.115 120.425 120.300 0.399 0.000 2.581 40 Y HA 0.428 4.979 4.550 0.001 0.000 0.345 40 Y C -2.380 173.664 175.900 0.240 0.000 1.036 40 Y CA -2.501 55.807 58.100 0.347 0.000 1.042 40 Y CB 1.510 40.087 38.460 0.195 0.000 1.289 40 Y HN 0.348 nan 8.280 nan 0.000 0.471 41 P HA -0.016 nan 4.420 nan 0.000 0.269 41 P C 0.639 177.923 177.300 -0.025 0.000 1.209 41 P CA -0.099 62.850 63.100 -0.252 0.000 0.776 41 P CB 0.823 32.402 31.700 -0.200 0.000 0.876 42 L N 3.635 124.792 121.223 -0.110 0.000 2.079 42 L HA -0.166 4.175 4.340 0.001 0.000 0.210 42 L C 1.816 178.740 176.870 0.089 0.000 1.081 42 L CA 2.546 57.423 54.840 0.062 0.000 0.752 42 L CB -1.706 40.288 42.059 -0.109 0.000 0.896 42 L HN 0.432 nan 8.230 nan 0.000 0.433 43 T N -4.100 110.415 114.554 -0.065 0.000 3.163 43 T HA -0.031 4.320 4.350 0.001 0.000 0.260 43 T C 1.534 176.168 174.700 -0.111 0.000 1.156 43 T CA 0.786 62.831 62.100 -0.092 0.000 1.072 43 T CB -0.689 68.112 68.868 -0.112 0.000 0.937 43 T HN 0.268 nan 8.240 nan 0.000 0.528 44 N N 0.581 119.177 118.700 -0.173 0.000 2.459 44 N HA 0.093 4.833 4.740 0.001 0.000 0.181 44 N C -0.661 174.525 175.510 -0.539 0.000 1.046 44 N CA 0.459 53.269 53.050 -0.401 0.000 0.904 44 N CB -0.179 37.946 38.487 -0.603 0.000 0.964 44 N HN 0.570 nan 8.380 nan 0.000 0.444 45 Y N -0.606 119.720 120.300 0.043 0.000 2.387 45 Y HA 0.379 4.929 4.550 0.001 0.000 0.336 45 Y C 0.418 176.393 175.900 0.124 0.000 1.067 45 Y CA -0.859 57.294 58.100 0.090 0.000 1.114 45 Y CB 1.292 39.971 38.460 0.365 0.000 1.208 45 Y HN -0.313 nan 8.280 nan 0.000 0.458 46 T N 4.803 119.479 114.554 0.202 0.000 2.733 46 T HA 0.349 4.700 4.350 0.001 0.000 0.294 46 T C -0.779 174.196 174.700 0.457 0.000 0.956 46 T CA -0.462 61.759 62.100 0.201 0.000 0.987 46 T CB -0.272 68.625 68.868 0.048 0.000 0.920 46 T HN 0.154 nan 8.240 nan 0.000 0.470 47 F N 2.650 122.679 119.950 0.131 0.000 2.420 47 F HA 0.611 5.138 4.527 0.001 0.000 0.352 47 F C 1.024 176.888 175.800 0.106 0.000 1.108 47 F CA -1.184 56.920 58.000 0.173 0.000 1.162 47 F CB 0.713 39.807 39.000 0.157 0.000 1.118 47 F HN 0.637 nan 8.300 nan 0.000 0.510 48 G N 0.975 109.924 108.800 0.248 0.000 3.175 48 G HA2 0.703 4.664 3.960 0.001 0.000 0.255 48 G HA3 0.703 4.664 3.960 0.001 0.000 0.255 48 G C -1.019 173.956 174.900 0.125 0.000 1.352 48 G CA -0.702 44.489 45.100 0.151 0.000 1.037 48 G HN 0.643 nan 8.290 nan 0.000 0.556 49 T N -2.273 112.333 114.554 0.087 0.000 2.906 49 T HA 0.750 5.100 4.350 0.001 0.000 0.295 49 T C -0.508 174.221 174.700 0.049 0.000 1.061 49 T CA -0.785 61.355 62.100 0.067 0.000 1.000 49 T CB 2.395 71.297 68.868 0.058 0.000 1.103 49 T HN 0.929 nan 8.240 nan 0.000 0.486 50 K N 0.098 120.521 120.400 0.038 0.000 2.283 50 K HA 0.696 5.017 4.320 0.001 0.000 0.257 50 K C -0.880 175.719 176.600 -0.001 0.000 1.066 50 K CA -1.168 55.133 56.287 0.023 0.000 0.891 50 K CB 0.977 33.494 32.500 0.029 0.000 1.438 50 K HN 0.369 nan 8.250 nan 0.000 0.464 51 E N 1.971 122.163 120.200 -0.013 0.000 2.398 51 E HA 0.152 4.502 4.350 0.001 0.000 0.263 51 E C -2.118 174.417 176.600 -0.108 0.000 1.046 51 E CA -1.706 54.669 56.400 -0.042 0.000 0.908 51 E CB 0.213 29.898 29.700 -0.026 0.000 0.963 51 E HN 0.428 nan 8.360 nan 0.000 0.431 52 P HA 0.040 nan 4.420 nan 0.000 0.269 52 P C -0.492 176.478 177.300 -0.551 0.000 1.209 52 P CA -0.249 62.587 63.100 -0.439 0.000 0.776 52 P CB 0.521 31.868 31.700 -0.587 0.000 0.876 53 L N 4.053 124.915 121.223 -0.602 0.000 2.345 53 L HA 0.390 4.731 4.340 0.001 0.000 0.274 53 L C -1.085 175.522 176.870 -0.439 0.000 0.999 53 L CA -0.781 53.838 54.840 -0.368 0.000 0.849 53 L CB 0.290 42.316 42.059 -0.055 0.000 1.220 53 L HN 0.183 nan 8.230 nan 0.000 0.422 54 Y N 2.341 122.598 120.300 -0.072 0.000 2.334 54 Y HA 0.385 4.936 4.550 0.001 0.000 0.328 54 Y C 0.755 176.628 175.900 -0.046 0.000 1.130 54 Y CA -0.795 57.251 58.100 -0.090 0.000 1.163 54 Y CB 0.805 39.213 38.460 -0.086 0.000 1.207 54 Y HN 0.514 nan 8.280 nan 0.000 0.471 55 E N 1.079 121.352 120.200 0.122 0.000 2.467 55 E HA -0.015 4.335 4.350 0.001 0.000 0.264 55 E C 0.986 177.610 176.600 0.041 0.000 1.020 55 E CA 0.466 56.901 56.400 0.060 0.000 0.945 55 E CB 0.422 30.130 29.700 0.013 0.000 0.942 55 E HN 0.818 nan 8.360 nan 0.000 0.449 56 K N 2.978 123.388 120.400 0.017 0.000 2.280 56 K HA -0.101 4.219 4.320 0.001 0.000 0.202 56 K C 0.172 176.762 176.600 -0.017 0.000 1.047 56 K CA 1.923 58.213 56.287 0.005 0.000 0.942 56 K CB -0.545 31.954 32.500 -0.003 0.000 0.739 56 K HN 0.589 nan 8.250 nan 0.000 0.457 57 D N -1.796 118.582 120.400 -0.035 0.000 2.342 57 D HA 0.316 4.957 4.640 0.001 0.000 0.243 57 D C 0.790 177.052 176.300 -0.063 0.000 1.019 57 D CA -0.039 53.929 54.000 -0.053 0.000 0.864 57 D CB 2.194 42.949 40.800 -0.075 0.000 1.315 57 D HN 0.079 nan 8.370 nan 0.000 0.468 58 S N -0.202 115.460 115.700 -0.063 0.000 2.458 58 S HA 0.094 4.564 4.470 0.001 0.000 0.223 58 S C 0.701 175.257 174.600 -0.073 0.000 1.019 58 S CA -0.029 58.128 58.200 -0.072 0.000 0.937 58 S CB -0.248 62.911 63.200 -0.068 0.000 0.788 58 S HN 0.518 nan 8.310 nan 0.000 0.511 59 S N -0.466 115.197 115.700 -0.063 0.000 2.564 59 S HA 0.615 5.085 4.470 0.001 0.000 0.274 59 S C 0.658 175.233 174.600 -0.042 0.000 1.124 59 S CA -0.597 57.574 58.200 -0.049 0.000 0.869 59 S CB 1.501 64.685 63.200 -0.027 0.000 1.105 59 S HN -0.075 nan 8.310 nan 0.000 0.472 60 V N 1.781 121.687 119.914 -0.013 0.000 2.282 60 V HA -0.211 3.910 4.120 0.001 0.000 0.249 60 V C 3.041 179.220 176.094 0.141 0.000 1.057 60 V CA 2.760 65.090 62.300 0.050 0.000 1.032 60 V CB -1.577 30.317 31.823 0.117 0.000 0.645 60 V HN 1.060 nan 8.190 nan 0.000 0.447 61 A N -0.287 122.603 122.820 0.116 0.000 1.948 61 A HA -0.175 4.145 4.320 0.001 0.000 0.220 61 A C 2.354 179.994 177.584 0.094 0.000 1.177 61 A CA 2.356 54.469 52.037 0.127 0.000 0.636 61 A CB -0.686 18.352 19.000 0.063 0.000 0.815 61 A HN 0.625 nan 8.150 nan 0.000 0.449 62 A N 0.164 123.000 122.820 0.027 0.000 1.970 62 A HA -0.041 4.279 4.320 0.001 0.000 0.216 62 A C 2.176 179.738 177.584 -0.036 0.000 1.170 62 A CA 1.374 53.407 52.037 -0.007 0.000 0.645 62 A CB -0.409 18.576 19.000 -0.026 0.000 0.816 62 A HN 0.692 nan 8.150 nan 0.000 0.447 63 R N -1.787 118.654 120.500 -0.098 0.000 2.148 63 R HA -0.012 4.328 4.340 0.001 0.000 0.223 63 R C 1.206 177.363 176.300 -0.239 0.000 1.088 63 R CA 1.625 57.602 56.100 -0.205 0.000 0.985 63 R CB -0.499 29.598 30.300 -0.338 0.000 0.880 63 R HN 0.337 nan 8.270 nan 0.000 0.451 64 F N 0.759 120.708 119.950 -0.002 0.000 2.512 64 F HA 0.127 4.655 4.527 0.001 0.000 0.296 64 F C 2.403 178.137 175.800 -0.112 0.000 1.110 64 F CA 0.676 58.674 58.000 -0.004 0.000 1.446 64 F CB -0.145 38.877 39.000 0.036 0.000 1.092 64 F HN 0.108 nan 8.300 nan 0.000 0.554 65 Q N 0.477 120.310 119.800 0.054 0.000 2.245 65 Q HA -0.066 4.275 4.340 0.001 0.000 0.201 65 Q C 2.309 178.268 176.000 -0.069 0.000 0.955 65 Q CA 1.083 56.859 55.803 -0.044 0.000 0.870 65 Q CB -0.100 28.625 28.738 -0.022 0.000 0.945 65 Q HN 0.282 nan 8.270 nan 0.000 0.461 66 R N -0.649 119.825 120.500 -0.044 0.000 2.092 66 R HA -0.059 4.282 4.340 0.001 0.000 0.231 66 R C 2.183 178.472 176.300 -0.018 0.000 1.119 66 R CA 1.389 57.469 56.100 -0.033 0.000 0.970 66 R CB -0.187 30.094 30.300 -0.031 0.000 0.864 66 R HN 0.384 nan 8.270 nan 0.000 0.440 67 M N 0.158 119.753 119.600 -0.009 0.000 2.086 67 M HA -0.211 4.269 4.480 0.001 0.000 0.261 67 M C 2.373 178.643 176.300 -0.050 0.000 1.067 67 M CA 1.717 57.070 55.300 0.088 0.000 1.116 67 M CB -0.135 32.609 32.600 0.240 0.000 1.348 67 M HN 0.092 nan 8.290 nan 0.000 0.407 68 R N 0.375 120.564 120.500 -0.519 0.000 2.096 68 R HA -0.216 4.125 4.340 0.001 0.000 0.240 68 R C 2.219 178.388 176.300 -0.218 0.000 1.139 68 R CA 2.690 58.255 56.100 -0.892 0.000 0.952 68 R CB -0.570 29.250 30.300 -0.800 0.000 0.854 68 R HN 0.591 nan 8.270 nan 0.000 0.436 69 E N 0.745 120.884 120.200 -0.103 0.000 2.106 69 E HA -0.190 4.160 4.350 0.001 0.000 0.192 69 E C 1.762 178.396 176.600 0.057 0.000 0.984 69 E CA 1.489 57.884 56.400 -0.009 0.000 0.806 69 E CB -0.482 29.209 29.700 -0.015 0.000 0.750 69 E HN 0.682 nan 8.360 nan 0.000 0.458 70 E N -1.299 118.950 120.200 0.082 0.000 2.107 70 E HA -0.009 4.342 4.350 0.001 0.000 0.191 70 E C 1.915 178.613 176.600 0.163 0.000 0.982 70 E CA 0.825 57.289 56.400 0.107 0.000 0.809 70 E CB -0.206 29.559 29.700 0.108 0.000 0.756 70 E HN 0.584 nan 8.360 nan 0.000 0.459 71 F N 2.216 122.239 119.950 0.121 0.000 2.171 71 F HA -0.186 4.341 4.527 0.001 0.000 0.300 71 F C 1.354 177.236 175.800 0.136 0.000 1.090 71 F CA 1.501 59.612 58.000 0.185 0.000 1.293 71 F CB 0.135 39.362 39.000 0.379 0.000 1.013 71 F HN -0.107 nan 8.300 nan 0.000 0.486 72 D N -0.246 120.302 120.400 0.247 0.000 2.363 72 D HA -0.037 4.603 4.640 0.001 0.000 0.226 72 D C 1.612 177.927 176.300 0.025 0.000 1.020 72 D CA 0.786 54.873 54.000 0.146 0.000 0.892 72 D CB -0.036 40.867 40.800 0.171 0.000 0.900 72 D HN 0.406 nan 8.370 nan 0.000 0.531 73 K N -0.909 119.490 120.400 -0.002 0.000 2.436 73 K HA 0.333 4.653 4.320 0.001 0.000 0.198 73 K C 1.254 177.824 176.600 -0.050 0.000 1.174 73 K CA 0.179 56.456 56.287 -0.016 0.000 0.951 73 K CB 1.725 34.229 32.500 0.006 0.000 1.040 73 K HN 0.044 nan 8.250 nan 0.000 0.536 74 I N -0.609 119.909 120.570 -0.086 0.000 5.046 74 I HA 0.112 4.283 4.170 0.001 0.000 0.341 74 I C 0.556 176.573 176.117 -0.166 0.000 1.257 74 I CA 0.154 61.404 61.300 -0.084 0.000 1.421 74 I CB 1.432 39.416 38.000 -0.026 0.000 1.495 74 I HN 0.263 nan 8.210 nan 0.000 0.518 75 G N 2.212 110.798 108.800 -0.357 0.000 2.615 75 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 75 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 75 G C -0.040 174.724 174.900 -0.226 0.000 1.339 75 G CA -0.178 44.481 45.100 -0.736 0.000 0.884 75 G HN 0.179 nan 8.290 nan 0.000 0.559 76 M N 0.723 120.337 119.600 0.024 0.000 2.226 76 M HA 0.065 4.546 4.480 0.001 0.000 0.377 76 M C 1.091 177.551 176.300 0.268 0.000 1.309 76 M CA 0.644 56.172 55.300 0.381 0.000 0.874 76 M CB 0.196 32.994 32.600 0.331 0.000 1.902 76 M HN 0.722 nan 8.290 nan 0.000 0.485 77 R N 5.276 125.957 120.500 0.303 0.000 2.390 77 R HA 0.315 4.656 4.340 0.001 0.000 0.291 77 R C -1.069 175.327 176.300 0.160 0.000 1.070 77 R CA -0.286 55.934 56.100 0.199 0.000 1.014 77 R CB 0.721 31.138 30.300 0.194 0.000 1.007 77 R HN 0.731 nan 8.270 nan 0.000 0.466 78 R N 2.896 123.455 120.500 0.099 0.000 2.360 78 R HA 0.268 4.608 4.340 0.001 0.000 0.318 78 R C -0.931 175.363 176.300 -0.009 0.000 0.950 78 R CA -0.628 55.499 56.100 0.045 0.000 0.837 78 R CB 2.237 32.567 30.300 0.050 0.000 1.165 78 R HN 0.557 nan 8.270 nan 0.000 0.458 79 T N 2.667 117.185 114.554 -0.059 0.000 2.823 79 T HA 0.436 4.787 4.350 0.001 0.000 0.279 79 T C -0.165 174.478 174.700 -0.094 0.000 0.998 79 T CA -0.650 61.413 62.100 -0.062 0.000 0.994 79 T CB 1.622 70.459 68.868 -0.052 0.000 0.960 79 T HN 0.386 nan 8.240 nan 0.000 0.448 80 V N 0.966 120.848 119.914 -0.054 0.000 2.815 80 V HA 0.841 4.962 4.120 0.001 0.000 0.314 80 V C -0.631 175.444 176.094 -0.032 0.000 1.064 80 V CA -0.936 61.358 62.300 -0.009 0.000 0.952 80 V CB 1.997 33.853 31.823 0.055 0.000 1.020 80 V HN 0.872 nan 8.190 nan 0.000 0.439 81 E N 0.853 121.052 120.200 -0.002 0.000 2.356 81 E HA 0.682 5.033 4.350 0.001 0.000 0.275 81 E C -0.563 176.025 176.600 -0.019 0.000 0.904 81 E CA -0.613 55.752 56.400 -0.058 0.000 0.757 81 E CB 2.446 32.083 29.700 -0.105 0.000 1.232 81 E HN 1.186 nan 8.360 nan 0.000 0.442 82 G N 0.622 109.366 108.800 -0.095 0.000 2.372 82 G HA2 0.474 4.435 3.960 0.001 0.000 0.323 82 G HA3 0.474 4.435 3.960 0.001 0.000 0.323 82 G C -0.844 173.991 174.900 -0.108 0.000 1.152 82 G CA -0.402 44.648 45.100 -0.083 0.000 0.906 82 G HN 0.279 nan 8.290 nan 0.000 0.460 83 V N 3.787 123.663 119.914 -0.063 0.000 2.304 83 V HA 0.205 4.326 4.120 0.001 0.000 0.269 83 V C -0.395 175.651 176.094 -0.080 0.000 1.036 83 V CA -0.586 61.664 62.300 -0.083 0.000 0.840 83 V CB 0.641 32.431 31.823 -0.056 0.000 1.036 83 V HN 0.475 nan 8.190 nan 0.000 0.466 84 L N 6.943 128.096 121.223 -0.118 0.000 2.260 84 L HA 0.504 4.845 4.340 0.001 0.000 0.289 84 L C -0.091 176.717 176.870 -0.103 0.000 1.057 84 L CA 0.305 55.083 54.840 -0.103 0.000 0.811 84 L CB 0.883 42.837 42.059 -0.175 0.000 1.184 84 L HN 0.428 nan 8.230 nan 0.000 0.429 85 I N 4.417 124.952 120.570 -0.057 0.000 2.377 85 I HA 0.607 4.778 4.170 0.001 0.000 0.293 85 I C 0.215 176.330 176.117 -0.003 0.000 0.987 85 I CA -0.715 60.548 61.300 -0.062 0.000 1.185 85 I CB 1.636 39.574 38.000 -0.104 0.000 1.341 85 I HN 0.418 nan 8.210 nan 0.000 0.455 86 V N 2.156 122.087 119.914 0.028 0.000 3.184 86 V HA 0.750 4.871 4.120 0.001 0.000 0.308 86 V C -0.978 175.221 176.094 0.174 0.000 1.243 86 V CA -0.638 61.743 62.300 0.136 0.000 1.058 86 V CB 1.867 33.768 31.823 0.130 0.000 1.183 86 V HN 0.945 nan 8.190 nan 0.000 0.471 87 H N -1.687 117.422 119.070 0.064 0.000 2.961 87 H HA 0.808 5.364 4.556 0.001 0.000 0.371 87 H C -1.264 173.962 175.328 -0.171 0.000 1.190 87 H CA -0.673 55.396 56.048 0.035 0.000 1.138 87 H CB 2.254 32.117 29.762 0.168 0.000 1.816 87 H HN 0.750 nan 8.280 nan 0.000 0.551 88 E N 1.828 121.765 120.200 -0.437 0.000 2.246 88 E HA 0.189 4.540 4.350 0.001 0.000 0.266 88 E C -0.828 175.650 176.600 -0.202 0.000 0.880 88 E CA -0.996 55.036 56.400 -0.614 0.000 0.762 88 E CB 1.042 30.334 29.700 -0.680 0.000 1.180 88 E HN 0.787 nan 8.360 nan 0.000 0.416 89 H N 3.114 122.203 119.070 0.031 0.000 2.819 89 H HA -0.159 4.398 4.556 0.001 0.000 0.315 89 H C -0.059 175.263 175.328 -0.009 0.000 1.242 89 H CA 0.860 56.938 56.048 0.050 0.000 1.157 89 H CB -1.160 28.622 29.762 0.034 0.000 1.451 89 H HN 0.792 nan 8.280 nan 0.000 0.430 90 R N -3.422 117.079 120.500 0.001 0.000 3.936 90 R HA -0.196 4.144 4.340 0.001 0.000 0.366 90 R C 0.014 175.818 176.300 -0.826 0.000 1.158 90 R CA 1.052 56.665 56.100 -0.812 0.000 0.969 90 R CB -1.820 28.210 30.300 -0.449 0.000 1.504 90 R HN 0.382 nan 8.270 nan 0.000 0.538 91 L N 0.369 121.470 121.223 -0.203 0.000 2.438 91 L HA 0.556 4.896 4.340 0.001 0.000 0.270 91 L C -2.497 174.510 176.870 0.229 0.000 0.972 91 L CA -1.782 53.074 54.840 0.027 0.000 0.831 91 L CB 2.126 44.278 42.059 0.156 0.000 1.273 91 L HN -0.271 nan 8.230 nan 0.000 0.405 92 P HA 0.250 nan 4.420 nan 0.000 0.269 92 P C -1.573 175.750 177.300 0.040 0.000 1.209 92 P CA 0.131 63.253 63.100 0.037 0.000 0.776 92 P CB 0.426 31.942 31.700 -0.306 0.000 0.876 93 H N -0.387 118.620 119.070 -0.105 0.000 2.600 93 H HA 0.424 4.980 4.556 0.001 0.000 0.357 93 H C -0.636 174.604 175.328 -0.146 0.000 1.106 93 H CA -0.772 55.198 56.048 -0.130 0.000 1.193 93 H CB 1.049 30.754 29.762 -0.095 0.000 1.594 93 H HN -0.002 nan 8.280 nan 0.000 0.526 94 V N 4.282 124.130 119.914 -0.109 0.000 2.465 94 V HA 0.165 4.285 4.120 0.001 0.000 0.279 94 V C 0.336 176.351 176.094 -0.133 0.000 1.045 94 V CA -0.778 61.440 62.300 -0.138 0.000 0.938 94 V CB 1.056 32.764 31.823 -0.193 0.000 0.986 94 V HN 0.563 nan 8.190 nan 0.000 0.467 95 L N 6.165 127.296 121.223 -0.154 0.000 2.361 95 L HA 0.407 4.748 4.340 0.001 0.000 0.278 95 L C -0.336 176.416 176.870 -0.197 0.000 1.113 95 L CA 0.182 54.908 54.840 -0.191 0.000 0.849 95 L CB 0.283 42.151 42.059 -0.318 0.000 1.155 95 L HN 0.446 nan 8.230 nan 0.000 0.452 96 L N 4.384 125.526 121.223 -0.135 0.000 2.323 96 L HA 0.577 4.918 4.340 0.001 0.000 0.265 96 L C -0.483 176.344 176.870 -0.071 0.000 1.012 96 L CA -0.805 53.984 54.840 -0.085 0.000 0.820 96 L CB 2.322 44.399 42.059 0.029 0.000 1.334 96 L HN 0.437 nan 8.230 nan 0.000 0.427 97 L N 1.833 122.987 121.223 -0.115 0.000 2.289 97 L HA 0.465 4.806 4.340 0.001 0.000 0.285 97 L C -0.273 176.582 176.870 -0.025 0.000 1.049 97 L CA -0.190 54.559 54.840 -0.151 0.000 0.804 97 L CB 1.441 43.222 42.059 -0.464 0.000 1.195 97 L HN 0.564 nan 8.230 nan 0.000 0.428 98 Q N 3.163 122.969 119.800 0.009 0.000 2.331 98 Q HA 0.552 4.893 4.340 0.001 0.000 0.267 98 Q C -1.714 174.280 176.000 -0.009 0.000 1.006 98 Q CA -0.874 54.819 55.803 -0.184 0.000 0.818 98 Q CB 1.800 30.411 28.738 -0.212 0.000 1.276 98 Q HN 0.447 nan 8.270 nan 0.000 0.450 99 L N 3.688 124.910 121.223 -0.000 0.000 2.313 99 L HA 0.667 5.008 4.340 0.001 0.000 0.283 99 L C 0.769 177.628 176.870 -0.018 0.000 1.013 99 L CA 0.667 55.550 54.840 0.072 0.000 0.816 99 L CB 1.447 43.629 42.059 0.205 0.000 1.236 99 L HN 0.947 nan 8.230 nan 0.000 0.419 100 G N 2.676 111.457 108.800 -0.032 0.000 2.547 100 G HA2 -0.315 3.645 3.960 0.001 0.000 0.271 100 G HA3 -0.315 3.645 3.960 0.001 0.000 0.271 100 G C 0.598 175.460 174.900 -0.063 0.000 1.209 100 G CA 0.308 45.385 45.100 -0.038 0.000 0.959 100 G HN 0.571 nan 8.290 nan 0.000 0.563 101 T N -0.292 114.231 114.554 -0.051 0.000 3.046 101 T HA 0.205 4.556 4.350 0.001 0.000 0.242 101 T C 2.433 177.086 174.700 -0.078 0.000 1.018 101 T CA 2.380 64.454 62.100 -0.044 0.000 1.131 101 T CB -0.208 68.658 68.868 -0.004 0.000 0.904 101 T HN 1.417 nan 8.240 nan 0.000 0.459 102 T N -0.808 113.715 114.554 -0.051 0.000 3.022 102 T HA 0.334 4.684 4.350 0.001 0.000 0.250 102 T C 0.091 174.784 174.700 -0.011 0.000 1.060 102 T CA -0.405 61.697 62.100 0.003 0.000 1.013 102 T CB -0.338 68.556 68.868 0.044 0.000 0.982 102 T HN 0.167 nan 8.240 nan 0.000 0.508 103 F N 1.865 121.631 119.950 -0.306 0.000 2.415 103 F HA 0.664 5.192 4.527 0.001 0.000 0.348 103 F C -1.353 174.187 175.800 -0.434 0.000 1.119 103 F CA -2.342 55.519 58.000 -0.233 0.000 1.069 103 F CB 0.767 39.689 39.000 -0.131 0.000 1.124 103 F HN -0.020 nan 8.300 nan 0.000 0.472 104 F N 4.988 124.470 119.950 -0.780 0.000 2.576 104 F HA 0.556 5.083 4.527 0.001 0.000 0.313 104 F C -0.639 174.777 175.800 -0.640 0.000 1.078 104 F CA -0.842 56.883 58.000 -0.459 0.000 0.921 104 F CB 2.251 41.175 39.000 -0.127 0.000 1.232 104 F HN 0.420 nan 8.300 nan 0.000 0.459 105 K N 2.348 122.626 120.400 -0.203 0.000 2.556 105 K HA 0.634 4.954 4.320 0.001 0.000 0.274 105 K C -2.062 174.424 176.600 -0.189 0.000 0.966 105 K CA -0.882 55.268 56.287 -0.228 0.000 0.865 105 K CB 1.939 34.313 32.500 -0.209 0.000 1.444 105 K HN 0.640 nan 8.250 nan 0.000 0.433 106 L N 2.255 123.362 121.223 -0.194 0.000 2.417 106 L HA 0.346 4.686 4.340 0.001 0.000 0.268 106 L C -1.895 174.834 176.870 -0.235 0.000 1.158 106 L CA -2.082 52.634 54.840 -0.206 0.000 0.819 106 L CB 0.634 42.582 42.059 -0.185 0.000 1.112 106 L HN 0.556 nan 8.230 nan 0.000 0.458 107 P HA 0.184 nan 4.420 nan 0.000 0.267 107 P C -0.125 177.029 177.300 -0.243 0.000 1.205 107 P CA 0.276 63.196 63.100 -0.300 0.000 0.765 107 P CB 1.061 32.551 31.700 -0.350 0.000 0.828 108 G N 0.865 109.538 108.800 -0.211 0.000 2.336 108 G HA2 0.581 4.541 3.960 0.001 0.000 0.286 108 G HA3 0.581 4.541 3.960 0.001 0.000 0.286 108 G C -0.879 173.949 174.900 -0.120 0.000 1.269 108 G CA 0.149 45.152 45.100 -0.162 0.000 0.873 108 G HN 0.784 nan 8.290 nan 0.000 0.494 109 G N -1.385 107.362 108.800 -0.088 0.000 2.327 109 G HA2 0.487 4.447 3.960 0.001 0.000 0.291 109 G HA3 0.487 4.447 3.960 0.001 0.000 0.291 109 G C -1.457 173.418 174.900 -0.042 0.000 1.290 109 G CA -0.386 44.679 45.100 -0.058 0.000 0.857 109 G HN 0.680 nan 8.290 nan 0.000 0.520 110 E N -0.404 119.781 120.200 -0.024 0.000 2.354 110 E HA 0.462 4.812 4.350 0.001 0.000 0.269 110 E C -0.078 176.515 176.600 -0.010 0.000 1.036 110 E CA -0.205 56.189 56.400 -0.009 0.000 0.876 110 E CB 1.352 31.055 29.700 0.005 0.000 1.009 110 E HN 0.335 nan 8.360 nan 0.000 0.416 111 L N 3.124 124.346 121.223 -0.002 0.000 2.312 111 L HA 0.231 4.572 4.340 0.001 0.000 0.281 111 L C 0.116 176.993 176.870 0.011 0.000 1.070 111 L CA -0.306 54.534 54.840 0.000 0.000 0.805 111 L CB 0.868 42.930 42.059 0.005 0.000 1.174 111 L HN 0.532 nan 8.230 nan 0.000 0.434 112 N N 3.435 122.139 118.700 0.007 0.000 2.482 112 N HA 0.196 4.936 4.740 0.001 0.000 0.260 112 N C -2.481 173.039 175.510 0.017 0.000 1.236 112 N CA -1.222 51.835 53.050 0.012 0.000 0.938 112 N CB 0.294 38.785 38.487 0.007 0.000 1.128 112 N HN 0.361 nan 8.380 nan 0.000 0.448 113 P HA 0.009 nan 4.420 nan 0.000 0.265 113 P C 0.861 178.173 177.300 0.019 0.000 1.193 113 P CA 0.672 63.785 63.100 0.021 0.000 0.765 113 P CB 0.452 32.161 31.700 0.015 0.000 0.823 114 G N 1.493 110.308 108.800 0.025 0.000 2.245 114 G HA2 -0.322 3.638 3.960 0.001 0.000 0.264 114 G HA3 -0.322 3.638 3.960 0.001 0.000 0.264 114 G C 0.322 175.235 174.900 0.023 0.000 0.985 114 G CA 0.165 45.279 45.100 0.024 0.000 0.625 114 G HN 0.645 nan 8.290 nan 0.000 0.536 115 E N 1.191 121.402 120.200 0.019 0.000 2.413 115 E HA 0.332 4.683 4.350 0.001 0.000 0.263 115 E C 0.388 176.996 176.600 0.014 0.000 1.015 115 E CA 0.000 56.407 56.400 0.012 0.000 0.916 115 E CB 0.238 29.941 29.700 0.005 0.000 0.947 115 E HN 0.352 nan 8.360 nan 0.000 0.440 116 D N 2.994 123.398 120.400 0.007 0.000 2.423 116 D HA -0.068 4.573 4.640 0.001 0.000 0.238 116 D C 0.763 177.058 176.300 -0.008 0.000 1.142 116 D CA 0.462 54.466 54.000 0.006 0.000 0.884 116 D CB 0.861 41.658 40.800 -0.004 0.000 1.199 116 D HN 0.453 nan 8.370 nan 0.000 0.438 117 E N 1.345 121.548 120.200 0.006 0.000 2.031 117 E HA -0.160 4.190 4.350 0.001 0.000 0.193 117 E C 1.965 178.484 176.600 -0.135 0.000 0.994 117 E CA 1.140 57.541 56.400 0.002 0.000 0.800 117 E CB 0.041 29.814 29.700 0.123 0.000 0.752 117 E HN 0.366 nan 8.360 nan 0.000 0.447 118 V N 1.103 120.885 119.914 -0.220 0.000 2.270 118 V HA -0.211 3.910 4.120 0.001 0.000 0.245 118 V C 2.240 178.218 176.094 -0.194 0.000 1.043 118 V CA 1.814 63.905 62.300 -0.349 0.000 1.014 118 V CB -0.471 31.163 31.823 -0.316 0.000 0.645 118 V HN 0.160 nan 8.190 nan 0.000 0.447 119 E N 0.840 120.975 120.200 -0.108 0.000 2.187 119 E HA -0.197 4.154 4.350 0.001 0.000 0.199 119 E C 2.128 178.692 176.600 -0.060 0.000 1.004 119 E CA 1.621 57.985 56.400 -0.060 0.000 0.813 119 E CB -0.756 28.925 29.700 -0.031 0.000 0.736 119 E HN 0.559 nan 8.360 nan 0.000 0.468 120 G N -0.490 108.267 108.800 -0.072 0.000 2.494 120 G HA2 -0.144 3.816 3.960 0.001 0.000 0.216 120 G HA3 -0.144 3.816 3.960 0.001 0.000 0.216 120 G C 1.428 176.269 174.900 -0.099 0.000 1.140 120 G CA 0.488 45.550 45.100 -0.064 0.000 0.801 120 G HN 0.304 nan 8.290 nan 0.000 0.536 121 L N 0.725 121.863 121.223 -0.142 0.000 2.056 121 L HA 0.167 4.507 4.340 0.001 0.000 0.207 121 L C 2.651 179.378 176.870 -0.237 0.000 1.078 121 L CA 1.705 56.433 54.840 -0.187 0.000 0.749 121 L CB -0.454 41.469 42.059 -0.226 0.000 0.901 121 L HN 0.072 nan 8.230 nan 0.000 0.433 122 K N -0.533 119.757 120.400 -0.182 0.000 2.020 122 K HA -0.281 4.039 4.320 0.001 0.000 0.212 122 K C 2.257 178.796 176.600 -0.103 0.000 1.050 122 K CA 2.046 58.261 56.287 -0.120 0.000 0.929 122 K CB -0.417 32.103 32.500 0.032 0.000 0.714 122 K HN 0.319 nan 8.250 nan 0.000 0.443 123 R N 1.359 121.824 120.500 -0.058 0.000 2.115 123 R HA -0.186 4.155 4.340 0.001 0.000 0.239 123 R C 2.349 178.601 176.300 -0.080 0.000 1.133 123 R CA 1.678 57.757 56.100 -0.035 0.000 0.935 123 R CB -0.477 29.806 30.300 -0.028 0.000 0.853 123 R HN 0.128 nan 8.270 nan 0.000 0.433 124 L N 0.210 121.356 121.223 -0.127 0.000 2.083 124 L HA -0.223 4.118 4.340 0.001 0.000 0.209 124 L C 2.714 179.444 176.870 -0.233 0.000 1.083 124 L CA 1.007 55.758 54.840 -0.149 0.000 0.752 124 L CB -0.313 41.660 42.059 -0.144 0.000 0.899 124 L HN 0.326 nan 8.230 nan 0.000 0.433 125 M N -0.847 118.510 119.600 -0.405 0.000 2.067 125 M HA -0.188 4.293 4.480 0.001 0.000 0.260 125 M C 2.426 178.522 176.300 -0.341 0.000 1.069 125 M CA 1.972 56.849 55.300 -0.705 0.000 1.117 125 M CB -1.514 30.120 32.600 -1.610 0.000 1.334 125 M HN 0.176 nan 8.290 nan 0.000 0.407 126 T N 0.173 114.689 114.554 -0.063 0.000 2.720 126 T HA -0.191 4.159 4.350 0.001 0.000 0.268 126 T C 1.723 176.488 174.700 0.109 0.000 1.037 126 T CA 1.751 64.002 62.100 0.251 0.000 1.144 126 T CB -0.208 68.809 68.868 0.249 0.000 0.864 126 T HN 0.544 nan 8.240 nan 0.000 0.444 127 E N 0.342 120.553 120.200 0.018 0.000 2.204 127 E HA -0.091 4.260 4.350 0.001 0.000 0.194 127 E C 1.963 178.562 176.600 -0.002 0.000 0.989 127 E CA 0.798 57.204 56.400 0.009 0.000 0.824 127 E CB -0.057 29.637 29.700 -0.011 0.000 0.756 127 E HN 0.430 nan 8.360 nan 0.000 0.477 128 I N 0.383 120.925 120.570 -0.047 0.000 2.270 128 I HA -0.115 4.056 4.170 0.001 0.000 0.239 128 I C 2.206 178.310 176.117 -0.023 0.000 1.080 128 I CA 0.830 62.091 61.300 -0.065 0.000 1.383 128 I CB -0.349 37.547 38.000 -0.173 0.000 1.097 128 I HN 0.219 nan 8.210 nan 0.000 0.420 129 L N 0.417 121.643 121.223 0.006 0.000 2.766 129 L HA 0.295 4.636 4.340 0.001 0.000 0.242 129 L C 1.082 178.123 176.870 0.284 0.000 1.136 129 L CA -0.285 54.626 54.840 0.118 0.000 0.933 129 L CB 0.160 42.275 42.059 0.093 0.000 1.241 129 L HN 0.125 nan 8.230 nan 0.000 0.522 130 G N 1.687 110.652 108.800 0.274 0.000 2.380 130 G HA2 0.142 4.103 3.960 0.001 0.000 0.242 130 G HA3 0.142 4.103 3.960 0.001 0.000 0.242 130 G C 0.357 175.350 174.900 0.156 0.000 1.298 130 G CA -0.364 44.911 45.100 0.292 0.000 0.878 130 G HN 0.332 nan 8.290 nan 0.000 0.542 131 R N 1.689 122.250 120.500 0.102 0.000 2.738 131 R HA 0.153 4.494 4.340 0.001 0.000 0.268 131 R C 0.017 176.339 176.300 0.036 0.000 1.062 131 R CA -0.202 55.926 56.100 0.045 0.000 1.158 131 R CB 0.887 31.182 30.300 -0.008 0.000 1.046 131 R HN 0.562 nan 8.270 nan 0.000 0.493 132 Q N 0.316 120.131 119.800 0.026 0.000 2.149 132 Q HA -0.011 4.330 4.340 0.001 0.000 0.221 132 Q C -0.211 175.793 176.000 0.008 0.000 0.807 132 Q CA 0.049 55.864 55.803 0.020 0.000 1.000 132 Q CB 0.792 29.545 28.738 0.024 0.000 1.157 132 Q HN 0.753 nan 8.270 nan 0.000 0.487 133 D N -0.367 120.033 120.400 0.000 0.000 2.336 133 D HA 0.023 4.664 4.640 0.001 0.000 0.229 133 D C 1.148 177.440 176.300 -0.013 0.000 1.061 133 D CA 0.769 54.765 54.000 -0.007 0.000 0.875 133 D CB 0.108 40.902 40.800 -0.011 0.000 0.904 133 D HN 0.264 nan 8.370 nan 0.000 0.525 134 G N -0.289 108.503 108.800 -0.013 0.000 2.141 134 G HA2 -0.246 3.715 3.960 0.001 0.000 0.242 134 G HA3 -0.246 3.715 3.960 0.001 0.000 0.242 134 G C 0.173 175.057 174.900 -0.028 0.000 0.982 134 G CA 0.136 45.227 45.100 -0.016 0.000 0.662 134 G HN 0.373 nan 8.290 nan 0.000 0.527 135 V N 0.443 120.333 119.914 -0.039 0.000 2.881 135 V HA 0.707 4.827 4.120 0.001 0.000 0.303 135 V C 1.623 177.676 176.094 -0.068 0.000 1.070 135 V CA -0.024 62.242 62.300 -0.056 0.000 1.074 135 V CB 1.096 32.876 31.823 -0.072 0.000 1.012 135 V HN 1.235 nan 8.190 nan 0.000 0.482 136 L N 3.732 124.910 121.223 -0.076 0.000 2.453 136 L HA 0.636 4.976 4.340 0.001 0.000 0.272 136 L C 0.231 177.014 176.870 -0.145 0.000 1.182 136 L CA -0.086 54.700 54.840 -0.089 0.000 0.858 136 L CB -0.272 41.740 42.059 -0.078 0.000 1.120 136 L HN 0.998 nan 8.230 nan 0.000 0.474 137 Q N 1.861 121.550 119.800 -0.184 0.000 2.878 137 Q HA 0.509 4.850 4.340 0.001 0.000 0.232 137 Q C -0.452 175.280 176.000 -0.446 0.000 0.893 137 Q CA 0.309 55.905 55.803 -0.344 0.000 0.742 137 Q CB 0.802 29.294 28.738 -0.410 0.000 1.354 137 Q HN 1.049 nan 8.270 nan 0.000 0.466 138 D N 2.030 122.227 120.400 -0.338 0.000 2.302 138 D HA 0.339 4.979 4.640 0.001 0.000 0.248 138 D C -1.149 174.941 176.300 -0.350 0.000 1.094 138 D CA -0.161 53.692 54.000 -0.245 0.000 0.897 138 D CB 0.597 41.336 40.800 -0.101 0.000 1.200 138 D HN 0.486 nan 8.370 nan 0.000 0.429 139 W N 0.862 122.156 121.300 -0.010 0.000 2.391 139 W HA 0.464 5.124 4.660 0.001 0.000 0.311 139 W C -0.384 176.126 176.519 -0.015 0.000 1.087 139 W CA -0.889 56.452 57.345 -0.008 0.000 1.209 139 W CB 1.731 31.178 29.460 -0.022 0.000 1.273 139 W HN 0.324 nan 8.180 nan 0.000 0.482 140 V N 6.210 126.254 119.914 0.217 0.000 2.320 140 V HA 0.293 4.413 4.120 0.001 0.000 0.265 140 V C -0.071 176.098 176.094 0.126 0.000 1.048 140 V CA -0.545 61.833 62.300 0.131 0.000 0.865 140 V CB -0.029 31.851 31.823 0.095 0.000 1.043 140 V HN 0.408 nan 8.190 nan 0.000 0.474 141 I N 4.049 124.663 120.570 0.073 0.000 2.411 141 I HA 0.389 4.560 4.170 0.001 0.000 0.284 141 I C 0.590 176.725 176.117 0.030 0.000 1.012 141 I CA -0.015 61.300 61.300 0.025 0.000 1.119 141 I CB 1.748 39.681 38.000 -0.111 0.000 1.261 141 I HN 0.530 nan 8.210 nan 0.000 0.448 142 D N 3.245 123.709 120.400 0.106 0.000 2.766 142 D HA 0.096 4.737 4.640 0.001 0.000 0.284 142 D C -0.284 176.155 176.300 0.231 0.000 1.050 142 D CA 0.680 54.759 54.000 0.133 0.000 0.945 142 D CB 0.838 41.708 40.800 0.116 0.000 1.272 142 D HN 0.491 nan 8.370 nan 0.000 0.482 143 D N -0.175 120.394 120.400 0.281 0.000 2.252 143 D HA 0.229 4.869 4.640 0.001 0.000 0.245 143 D C -0.631 175.853 176.300 0.307 0.000 1.009 143 D CA -0.443 53.736 54.000 0.298 0.000 0.870 143 D CB 2.495 43.505 40.800 0.350 0.000 1.251 143 D HN -0.084 nan 8.370 nan 0.000 0.460 144 C N 3.350 122.736 119.300 0.143 0.000 2.285 144 C HA 0.402 4.862 4.460 0.001 0.000 0.335 144 C C 1.488 176.457 174.990 -0.036 0.000 1.267 144 C CA -0.570 58.340 59.018 -0.178 0.000 1.762 144 C CB -1.356 26.240 27.740 -0.239 0.000 2.365 144 C HN 0.704 nan 8.230 nan 0.000 0.527 145 I N 3.837 124.386 120.570 -0.035 0.000 3.883 145 I HA 0.459 4.629 4.170 0.001 0.000 0.326 145 I C 0.682 176.826 176.117 0.045 0.000 1.283 145 I CA 0.452 61.806 61.300 0.090 0.000 1.161 145 I CB -0.571 37.534 38.000 0.175 0.000 1.012 145 I HN 0.786 nan 8.210 nan 0.000 0.421 146 G N 1.237 110.013 108.800 -0.040 0.000 2.340 146 G HA2 0.207 4.168 3.960 0.001 0.000 0.298 146 G HA3 0.207 4.168 3.960 0.001 0.000 0.298 146 G C -2.068 172.784 174.900 -0.081 0.000 1.498 146 G CA -0.727 44.365 45.100 -0.013 0.000 0.847 146 G HN 0.118 nan 8.290 nan 0.000 0.594 147 N N -0.495 118.093 118.700 -0.187 0.000 2.249 147 N HA 0.588 5.328 4.740 0.001 0.000 0.296 147 N C -1.721 173.415 175.510 -0.623 0.000 1.051 147 N CA -0.280 52.531 53.050 -0.398 0.000 0.815 147 N CB 2.310 40.432 38.487 -0.609 0.000 1.487 147 N HN 0.481 nan 8.380 nan 0.000 0.475 148 W N 1.397 122.363 121.300 -0.556 0.000 2.839 148 W HA 0.518 5.179 4.660 0.001 0.000 0.334 148 W C -0.588 175.731 176.519 -0.333 0.000 1.064 148 W CA -0.589 56.561 57.345 -0.325 0.000 1.236 148 W CB 1.397 30.750 29.460 -0.179 0.000 1.405 148 W HN 0.243 nan 8.180 nan 0.000 0.478 149 W N 2.580 123.993 121.300 0.189 0.000 2.689 149 W HA 0.523 5.183 4.660 0.001 0.000 0.340 149 W C -0.119 176.464 176.519 0.106 0.000 1.060 149 W CA -1.317 56.109 57.345 0.135 0.000 1.218 149 W CB 2.085 31.565 29.460 0.033 0.000 1.410 149 W HN 0.062 nan 8.180 nan 0.000 0.528 150 R N 3.517 124.197 120.500 0.300 0.000 2.239 150 R HA 0.236 4.577 4.340 0.001 0.000 0.332 150 R C -1.723 174.633 176.300 0.093 0.000 0.988 150 R CA -1.501 54.700 56.100 0.167 0.000 0.859 150 R CB 1.527 31.909 30.300 0.137 0.000 1.148 150 R HN 0.042 nan 8.270 nan 0.000 0.482 151 P HA -0.058 nan 4.420 nan 0.000 0.215 151 P C -0.684 176.529 177.300 -0.146 0.000 1.157 151 P CA 1.107 64.202 63.100 -0.007 0.000 0.859 151 P CB 0.322 32.061 31.700 0.065 0.000 0.786 152 N N -2.176 116.440 118.700 -0.139 0.000 2.653 152 N HA 0.382 5.122 4.740 0.001 0.000 0.294 152 N C -0.932 174.396 175.510 -0.304 0.000 1.305 152 N CA -0.768 52.107 53.050 -0.291 0.000 0.827 152 N CB 0.399 38.808 38.487 -0.131 0.000 1.415 152 N HN -0.258 nan 8.380 nan 0.000 0.546 153 F N 1.213 121.122 119.950 -0.069 0.000 2.678 153 F HA 0.280 4.807 4.527 0.001 0.000 0.358 153 F C 0.156 175.711 175.800 -0.408 0.000 1.256 153 F CA 0.217 58.205 58.000 -0.021 0.000 1.278 153 F CB -0.868 38.150 39.000 0.031 0.000 1.681 153 F HN 0.196 nan 8.300 nan 0.000 0.661 154 E N 0.645 120.667 120.200 -0.296 0.000 2.437 154 E HA 0.204 4.555 4.350 0.001 0.000 0.280 154 E C -2.128 174.368 176.600 -0.174 0.000 1.044 154 E CA -1.916 54.097 56.400 -0.644 0.000 0.826 154 E CB 1.697 31.227 29.700 -0.284 0.000 1.358 154 E HN -0.100 nan 8.360 nan 0.000 0.459 155 P HA -0.052 nan 4.420 nan 0.000 0.215 155 P C -2.174 175.152 177.300 0.043 0.000 1.153 155 P CA 1.117 64.311 63.100 0.157 0.000 0.853 155 P CB -1.019 30.744 31.700 0.106 0.000 0.788 156 P HA 0.093 nan 4.420 nan 0.000 0.268 156 P C -0.389 176.731 177.300 -0.299 0.000 1.205 156 P CA 0.725 63.712 63.100 -0.189 0.000 0.771 156 P CB 0.319 31.948 31.700 -0.117 0.000 0.858 157 Q N 1.245 120.754 119.800 -0.485 0.000 2.421 157 Q HA 0.609 4.950 4.340 0.001 0.000 0.280 157 Q C -1.268 174.466 176.000 -0.443 0.000 1.085 157 Q CA -0.630 54.997 55.803 -0.293 0.000 0.807 157 Q CB 2.111 30.854 28.738 0.009 0.000 1.405 157 Q HN 0.395 nan 8.270 nan 0.000 0.419 158 Y N -0.637 119.796 120.300 0.221 0.000 2.562 158 Y HA 0.335 4.886 4.550 0.001 0.000 0.345 158 Y C -2.001 173.608 175.900 -0.484 0.000 1.045 158 Y CA -2.311 55.687 58.100 -0.170 0.000 1.028 158 Y CB 1.413 39.482 38.460 -0.651 0.000 1.297 158 Y HN 0.468 nan 8.280 nan 0.000 0.463 159 P HA 0.016 nan 4.420 nan 0.000 0.256 159 P C -1.321 175.946 177.300 -0.055 0.000 1.335 159 P CA 0.804 63.341 63.100 -0.939 0.000 0.808 159 P CB -0.381 30.702 31.700 -1.028 0.000 1.305 160 Y N -3.117 117.298 120.300 0.191 0.000 2.656 160 Y HA 0.547 5.097 4.550 0.001 0.000 0.334 160 Y C -0.714 175.182 175.900 -0.006 0.000 1.179 160 Y CA -1.980 56.185 58.100 0.108 0.000 1.050 160 Y CB 0.381 38.813 38.460 -0.048 0.000 1.308 160 Y HN -0.375 nan 8.280 nan 0.000 0.456 161 I N 3.506 123.931 120.570 -0.242 0.000 2.297 161 I HA 0.358 4.529 4.170 0.001 0.000 0.291 161 I C -2.305 173.745 176.117 -0.111 0.000 1.033 161 I CA -1.805 59.293 61.300 -0.335 0.000 1.253 161 I CB 0.824 38.417 38.000 -0.678 0.000 1.396 161 I HN 0.378 nan 8.210 nan 0.000 0.476 162 P HA 0.001 nan 4.420 nan 0.000 0.268 162 P C 0.508 177.721 177.300 -0.146 0.000 1.208 162 P CA -0.151 62.932 63.100 -0.028 0.000 0.777 162 P CB 0.794 32.437 31.700 -0.095 0.000 0.875 163 A N 1.815 124.604 122.820 -0.053 0.000 2.239 163 A HA -0.130 4.191 4.320 0.001 0.000 0.209 163 A C 1.343 178.910 177.584 -0.030 0.000 1.171 163 A CA 0.902 52.904 52.037 -0.059 0.000 0.768 163 A CB -1.148 17.832 19.000 -0.034 0.000 0.790 163 A HN 0.772 nan 8.150 nan 0.000 0.478 164 H N -2.041 116.993 119.070 -0.060 0.000 2.652 164 H HA 0.356 4.912 4.556 0.001 0.000 0.274 164 H C -0.284 175.013 175.328 -0.052 0.000 1.021 164 H CA -0.428 55.590 56.048 -0.051 0.000 1.187 164 H CB -0.059 29.676 29.762 -0.044 0.000 1.505 164 H HN 0.242 nan 8.280 nan 0.000 0.530 165 I N 3.434 123.734 120.570 -0.450 0.000 2.355 165 I HA 0.049 4.219 4.170 0.001 0.000 0.288 165 I C 1.218 177.205 176.117 -0.217 0.000 0.999 165 I CA -0.030 61.042 61.300 -0.381 0.000 1.163 165 I CB 1.870 39.587 38.000 -0.472 0.000 1.316 165 I HN 0.188 nan 8.210 nan 0.000 0.454 166 T N 2.998 117.474 114.554 -0.131 0.000 3.033 166 T HA 0.113 4.464 4.350 0.001 0.000 0.248 166 T C 0.703 175.366 174.700 -0.063 0.000 1.040 166 T CA 0.296 62.342 62.100 -0.091 0.000 1.133 166 T CB 0.076 68.918 68.868 -0.043 0.000 0.895 166 T HN 0.372 nan 8.240 nan 0.000 0.465 167 K N 2.513 122.896 120.400 -0.029 0.000 2.562 167 K HA 0.486 4.806 4.320 0.001 0.000 0.206 167 K C -3.065 173.551 176.600 0.027 0.000 1.033 167 K CA -1.926 54.395 56.287 0.056 0.000 1.029 167 K CB 1.367 33.980 32.500 0.190 0.000 1.393 167 K HN 0.194 nan 8.250 nan 0.000 0.539 168 P HA -0.057 nan 4.420 nan 0.000 0.267 168 P C 0.279 177.609 177.300 0.050 0.000 1.201 168 P CA -0.208 62.903 63.100 0.019 0.000 0.775 168 P CB 0.771 32.556 31.700 0.142 0.000 0.854 169 K N 0.816 121.152 120.400 -0.107 0.000 2.243 169 K HA 0.024 4.345 4.320 0.001 0.000 0.201 169 K C 0.669 177.370 176.600 0.169 0.000 1.051 169 K CA 1.050 57.225 56.287 -0.188 0.000 0.970 169 K CB 0.237 32.378 32.500 -0.597 0.000 0.755 169 K HN 0.576 nan 8.250 nan 0.000 0.465 170 E N -0.013 120.305 120.200 0.196 0.000 2.331 170 E HA 0.143 4.493 4.350 0.001 0.000 0.275 170 E C -1.585 175.196 176.600 0.302 0.000 0.895 170 E CA -0.479 56.063 56.400 0.236 0.000 0.753 170 E CB 1.586 31.391 29.700 0.176 0.000 1.216 170 E HN 0.168 nan 8.360 nan 0.000 0.434 171 H N 4.303 123.449 119.070 0.127 0.000 2.638 171 H HA 0.327 4.883 4.556 0.001 0.000 0.317 171 H C -1.198 174.059 175.328 -0.118 0.000 1.006 171 H CA -0.811 55.210 56.048 -0.045 0.000 1.222 171 H CB 1.211 31.016 29.762 0.072 0.000 1.419 171 H HN 0.286 nan 8.280 nan 0.000 0.489 172 K N 5.464 125.749 120.400 -0.191 0.000 2.240 172 K HA 0.209 4.529 4.320 0.001 0.000 0.271 172 K C -1.058 175.331 176.600 -0.353 0.000 1.018 172 K CA -0.769 55.380 56.287 -0.230 0.000 0.874 172 K CB 0.906 33.358 32.500 -0.079 0.000 1.098 172 K HN 0.522 nan 8.250 nan 0.000 0.458 173 K N 4.806 124.970 120.400 -0.393 0.000 2.244 173 K HA 0.320 4.641 4.320 0.001 0.000 0.260 173 K C -1.374 175.060 176.600 -0.276 0.000 0.951 173 K CA -0.765 55.296 56.287 -0.377 0.000 0.826 173 K CB 0.882 33.129 32.500 -0.422 0.000 1.108 173 K HN 0.386 nan 8.250 nan 0.000 0.433 174 L N 5.091 126.130 121.223 -0.306 0.000 2.282 174 L HA 0.483 4.824 4.340 0.001 0.000 0.288 174 L C -1.166 175.475 176.870 -0.382 0.000 1.033 174 L CA -0.006 54.708 54.840 -0.211 0.000 0.807 174 L CB 0.828 42.841 42.059 -0.076 0.000 1.209 174 L HN 0.561 nan 8.230 nan 0.000 0.423 175 F N 3.267 123.196 119.950 -0.036 0.000 2.508 175 F HA 0.490 5.017 4.527 0.001 0.000 0.325 175 F C -0.016 175.766 175.800 -0.030 0.000 1.090 175 F CA -0.721 57.269 58.000 -0.018 0.000 0.945 175 F CB 1.708 40.689 39.000 -0.031 0.000 1.156 175 F HN 0.204 nan 8.300 nan 0.000 0.463 176 L N 4.041 125.375 121.223 0.185 0.000 2.313 176 L HA 0.523 4.864 4.340 0.001 0.000 0.282 176 L C -1.063 175.854 176.870 0.078 0.000 1.092 176 L CA -0.452 54.418 54.840 0.050 0.000 0.831 176 L CB 0.559 42.560 42.059 -0.097 0.000 1.159 176 L HN 0.355 nan 8.230 nan 0.000 0.442 177 V N 5.560 125.501 119.914 0.045 0.000 2.370 177 V HA 0.251 4.371 4.120 0.001 0.000 0.279 177 V C -0.011 176.144 176.094 0.101 0.000 1.029 177 V CA -0.566 61.783 62.300 0.083 0.000 0.870 177 V CB 1.315 33.180 31.823 0.069 0.000 0.984 177 V HN 0.754 nan 8.190 nan 0.000 0.451 178 Q N 4.646 124.521 119.800 0.126 0.000 2.288 178 Q HA 0.502 4.843 4.340 0.001 0.000 0.258 178 Q C -0.799 175.315 176.000 0.190 0.000 0.957 178 Q CA -0.215 55.673 55.803 0.141 0.000 0.919 178 Q CB 1.538 30.351 28.738 0.126 0.000 1.185 178 Q HN 0.593 nan 8.270 nan 0.000 0.408 179 L N 2.615 123.975 121.223 0.228 0.000 2.360 179 L HA 0.221 4.561 4.340 0.001 0.000 0.271 179 L C 0.454 177.474 176.870 0.250 0.000 1.057 179 L CA -0.931 54.065 54.840 0.260 0.000 0.803 179 L CB 1.033 43.259 42.059 0.278 0.000 1.207 179 L HN 0.480 nan 8.230 nan 0.000 0.445 180 Q N 1.236 121.118 119.800 0.137 0.000 2.382 180 Q HA -0.002 4.339 4.340 0.001 0.000 0.229 180 Q C 0.704 176.517 176.000 -0.311 0.000 1.006 180 Q CA -0.134 55.645 55.803 -0.040 0.000 0.916 180 Q CB 0.701 29.383 28.738 -0.093 0.000 1.235 180 Q HN 0.613 nan 8.270 nan 0.000 0.512 181 E N 0.632 120.407 120.200 -0.708 0.000 2.097 181 E HA -0.174 4.177 4.350 0.001 0.000 0.196 181 E C -0.339 175.796 176.600 -0.775 0.000 1.000 181 E CA 1.357 56.993 56.400 -1.273 0.000 0.804 181 E CB 0.418 29.659 29.700 -0.765 0.000 0.740 181 E HN 0.280 nan 8.360 nan 0.000 0.454 182 K N -0.931 119.183 120.400 -0.477 0.000 2.469 182 K HA 0.673 4.993 4.320 0.001 0.000 0.254 182 K C -1.535 174.920 176.600 -0.240 0.000 0.939 182 K CA -0.430 55.589 56.287 -0.447 0.000 0.812 182 K CB 2.324 34.631 32.500 -0.322 0.000 1.301 182 K HN 0.088 nan 8.250 nan 0.000 0.433 183 A N 1.623 124.335 122.820 -0.181 0.000 2.601 183 A HA 0.598 4.918 4.320 0.001 0.000 0.291 183 A C -2.241 175.135 177.584 -0.346 0.000 1.075 183 A CA -0.712 51.195 52.037 -0.217 0.000 0.671 183 A CB 1.351 20.216 19.000 -0.224 0.000 1.277 183 A HN 0.497 nan 8.150 nan 0.000 0.417 184 L N 0.949 121.933 121.223 -0.398 0.000 2.325 184 L HA 0.872 5.213 4.340 0.001 0.000 0.281 184 L C -1.814 174.819 176.870 -0.395 0.000 1.004 184 L CA -0.556 54.092 54.840 -0.320 0.000 0.823 184 L CB 0.445 42.425 42.059 -0.132 0.000 1.236 184 L HN 0.445 nan 8.230 nan 0.000 0.415 185 F N 4.333 124.325 119.950 0.069 0.000 2.415 185 F HA 0.716 5.244 4.527 0.001 0.000 0.348 185 F C 0.739 176.539 175.800 -0.000 0.000 1.119 185 F CA -0.752 57.257 58.000 0.015 0.000 1.069 185 F CB 1.404 40.341 39.000 -0.105 0.000 1.124 185 F HN 0.657 nan 8.300 nan 0.000 0.472 186 A N 3.749 126.679 122.820 0.182 0.000 2.391 186 A HA 0.591 4.911 4.320 0.001 0.000 0.316 186 A C -0.507 177.131 177.584 0.091 0.000 1.381 186 A CA -0.548 51.557 52.037 0.114 0.000 0.998 186 A CB -0.384 18.667 19.000 0.086 0.000 1.147 186 A HN 0.587 nan 8.150 nan 0.000 0.545 187 V N 5.403 125.359 119.914 0.070 0.000 2.432 187 V HA 0.216 4.337 4.120 0.001 0.000 0.271 187 V C -2.164 173.972 176.094 0.070 0.000 1.046 187 V CA -1.623 60.702 62.300 0.043 0.000 0.945 187 V CB 1.053 32.880 31.823 0.007 0.000 0.992 187 V HN 0.680 nan 8.190 nan 0.000 0.471 188 P HA 0.089 nan 4.420 nan 0.000 0.265 188 P C 0.522 177.831 177.300 0.015 0.000 1.193 188 P CA 0.060 63.195 63.100 0.057 0.000 0.765 188 P CB 0.485 32.255 31.700 0.116 0.000 0.823 189 K N 2.330 122.702 120.400 -0.047 0.000 2.360 189 K HA -0.138 4.182 4.320 0.001 0.000 0.201 189 K C 1.391 177.937 176.600 -0.090 0.000 1.046 189 K CA 1.113 57.375 56.287 -0.042 0.000 0.945 189 K CB -0.302 32.179 32.500 -0.031 0.000 0.750 189 K HN 0.542 nan 8.250 nan 0.000 0.464 190 N N -0.079 118.479 118.700 -0.236 0.000 2.463 190 N HA -0.118 4.622 4.740 0.001 0.000 0.181 190 N C -0.012 175.314 175.510 -0.306 0.000 1.078 190 N CA 0.600 53.466 53.050 -0.307 0.000 0.902 190 N CB -0.008 38.176 38.487 -0.504 0.000 0.970 190 N HN 0.181 nan 8.380 nan 0.000 0.451 191 Y N 0.080 120.347 120.300 -0.056 0.000 2.567 191 Y HA 0.477 5.028 4.550 0.001 0.000 0.333 191 Y C 0.250 176.134 175.900 -0.027 0.000 1.106 191 Y CA -1.206 56.867 58.100 -0.046 0.000 1.157 191 Y CB 1.720 40.141 38.460 -0.065 0.000 1.277 191 Y HN -0.256 nan 8.280 nan 0.000 0.490 192 K N 2.043 122.548 120.400 0.175 0.000 2.545 192 K HA 0.388 4.709 4.320 0.001 0.000 0.252 192 K C -1.946 174.706 176.600 0.087 0.000 0.948 192 K CA -0.756 55.600 56.287 0.115 0.000 0.827 192 K CB 1.169 33.727 32.500 0.097 0.000 1.128 192 K HN 0.543 nan 8.250 nan 0.000 0.429 193 L N 6.185 127.438 121.223 0.050 0.000 2.315 193 L HA 0.357 4.697 4.340 0.001 0.000 0.283 193 L C -0.857 176.080 176.870 0.111 0.000 1.089 193 L CA -0.139 54.661 54.840 -0.068 0.000 0.833 193 L CB 0.967 42.775 42.059 -0.419 0.000 1.170 193 L HN 0.407 nan 8.230 nan 0.000 0.442 194 V N 2.579 122.551 119.914 0.096 0.000 2.769 194 V HA 0.933 5.053 4.120 0.001 0.000 0.312 194 V C -0.053 176.100 176.094 0.098 0.000 1.061 194 V CA -0.644 61.756 62.300 0.167 0.000 0.931 194 V CB 1.475 33.425 31.823 0.211 0.000 1.010 194 V HN 0.910 nan 8.190 nan 0.000 0.433 195 A N 2.877 125.772 122.820 0.125 0.000 2.341 195 A HA 0.852 5.172 4.320 0.001 0.000 0.326 195 A C 0.437 178.082 177.584 0.102 0.000 1.402 195 A CA -0.013 52.087 52.037 0.105 0.000 0.957 195 A CB 0.042 19.112 19.000 0.115 0.000 1.151 195 A HN 2.013 nan 8.150 nan 0.000 0.533 196 A N 5.752 128.525 122.820 -0.079 0.000 2.347 196 A HA 0.645 4.965 4.320 0.001 0.000 0.287 196 A C -2.332 174.950 177.584 -0.503 0.000 1.199 196 A CA -1.528 50.336 52.037 -0.288 0.000 0.851 196 A CB -0.190 18.514 19.000 -0.494 0.000 1.118 196 A HN 0.604 nan 8.150 nan 0.000 0.525 197 P HA 0.058 nan 4.420 nan 0.000 0.269 197 P C 0.978 177.740 177.300 -0.897 0.000 1.209 197 P CA -0.190 62.087 63.100 -1.372 0.000 0.776 197 P CB 0.713 31.530 31.700 -1.471 0.000 0.876 198 L N 2.052 122.928 121.223 -0.579 0.000 2.043 198 L HA -0.224 4.116 4.340 0.001 0.000 0.212 198 L C 2.553 179.299 176.870 -0.207 0.000 1.075 198 L CA 1.902 56.572 54.840 -0.283 0.000 0.752 198 L CB -1.169 40.833 42.059 -0.095 0.000 0.891 198 L HN 0.377 nan 8.230 nan 0.000 0.432 199 F N 0.691 120.585 119.950 -0.092 0.000 2.307 199 F HA -0.178 4.350 4.527 0.001 0.000 0.301 199 F C 2.310 178.114 175.800 0.007 0.000 1.076 199 F CA 1.316 59.305 58.000 -0.018 0.000 1.383 199 F CB -0.779 38.206 39.000 -0.025 0.000 1.055 199 F HN 0.046 nan 8.300 nan 0.000 0.526 200 E N 1.315 121.225 120.200 -0.484 0.000 2.158 200 E HA -0.056 4.294 4.350 0.001 0.000 0.191 200 E C 1.786 178.302 176.600 -0.141 0.000 0.982 200 E CA 1.220 57.477 56.400 -0.238 0.000 0.823 200 E CB -0.439 29.026 29.700 -0.391 0.000 0.766 200 E HN 0.591 nan 8.360 nan 0.000 0.468 201 L N -0.482 120.578 121.223 -0.272 0.000 2.209 201 L HA 0.072 4.412 4.340 0.001 0.000 0.207 201 L C 0.765 177.612 176.870 -0.039 0.000 1.094 201 L CA -0.018 54.649 54.840 -0.287 0.000 0.790 201 L CB -0.371 41.444 42.059 -0.407 0.000 0.932 201 L HN 0.152 nan 8.230 nan 0.000 0.447 202 Y N 2.344 122.604 120.300 -0.066 0.000 2.632 202 Y HA -0.060 4.491 4.550 0.001 0.000 0.329 202 Y C 0.746 176.668 175.900 0.037 0.000 1.174 202 Y CA -0.097 58.004 58.100 0.002 0.000 1.469 202 Y CB 0.043 38.522 38.460 0.030 0.000 1.242 202 Y HN 0.181 nan 8.280 nan 0.000 0.540 203 D N 3.484 123.470 120.400 -0.691 0.000 2.751 203 D HA -0.280 4.361 4.640 0.001 0.000 0.233 203 D C -1.130 175.073 176.300 -0.162 0.000 1.149 203 D CA 1.165 54.864 54.000 -0.501 0.000 0.682 203 D CB -1.396 39.046 40.800 -0.596 0.000 1.068 203 D HN 0.617 nan 8.370 nan 0.000 0.429 204 N N -0.924 117.731 118.700 -0.075 0.000 2.757 204 N HA 0.507 5.247 4.740 0.001 0.000 0.296 204 N C 0.919 176.452 175.510 0.039 0.000 1.874 204 N CA 0.357 53.420 53.050 0.022 0.000 0.885 204 N CB 0.240 38.799 38.487 0.120 0.000 1.242 204 N HN 0.193 nan 8.380 nan 0.000 0.488 205 A N 1.304 124.121 122.820 -0.006 0.000 1.898 205 A HA 0.054 4.375 4.320 0.001 0.000 0.216 205 A C -0.474 177.101 177.584 -0.016 0.000 1.181 205 A CA 1.124 53.158 52.037 -0.005 0.000 0.620 205 A CB -0.989 18.008 19.000 -0.005 0.000 0.819 205 A HN 0.353 nan 8.150 nan 0.000 0.442 206 P HA -0.187 nan 4.420 nan 0.000 0.215 206 P C 1.759 179.010 177.300 -0.082 0.000 1.163 206 P CA 2.036 65.117 63.100 -0.031 0.000 0.894 206 P CB -0.371 31.317 31.700 -0.021 0.000 0.791 207 G N -2.482 106.234 108.800 -0.140 0.000 2.402 207 G HA2 -0.220 3.741 3.960 0.001 0.000 0.216 207 G HA3 -0.220 3.741 3.960 0.001 0.000 0.216 207 G C 0.721 175.239 174.900 -0.636 0.000 1.162 207 G CA 0.847 45.698 45.100 -0.414 0.000 0.777 207 G HN 0.293 nan 8.290 nan 0.000 0.539 208 Y N -0.272 119.964 120.300 -0.106 0.000 2.499 208 Y HA 0.436 4.987 4.550 0.001 0.000 0.253 208 Y C 1.330 177.141 175.900 -0.149 0.000 1.105 208 Y CA -0.273 57.732 58.100 -0.159 0.000 1.240 208 Y CB 0.897 39.205 38.460 -0.253 0.000 1.289 208 Y HN 0.479 nan 8.280 nan 0.000 0.534 209 G N 1.453 110.244 108.800 -0.015 0.000 2.756 209 G HA2 -0.186 3.774 3.960 0.001 0.000 0.678 209 G HA3 -0.186 3.774 3.960 0.001 0.000 0.678 209 G C -2.100 172.736 174.900 -0.107 0.000 1.349 209 G CA -0.449 44.609 45.100 -0.071 0.000 0.847 209 G HN -0.009 nan 8.290 nan 0.000 0.548 210 P HA 0.046 nan 4.420 nan 0.000 0.222 210 P C 2.029 179.113 177.300 -0.359 0.000 1.153 210 P CA 1.243 64.252 63.100 -0.151 0.000 0.798 210 P CB 0.207 31.857 31.700 -0.083 0.000 0.796 211 I N -0.214 119.941 120.570 -0.692 0.000 2.162 211 I HA -0.172 3.998 4.170 0.001 0.000 0.238 211 I C 2.650 178.552 176.117 -0.357 0.000 1.076 211 I CA 1.290 62.068 61.300 -0.870 0.000 1.353 211 I CB -0.606 36.777 38.000 -1.028 0.000 1.063 211 I HN -0.238 nan 8.210 nan 0.000 0.408 212 I N 0.423 120.829 120.570 -0.274 0.000 2.315 212 I HA -0.246 3.924 4.170 0.001 0.000 0.248 212 I C 2.635 178.661 176.117 -0.151 0.000 1.117 212 I CA 1.527 62.709 61.300 -0.198 0.000 1.404 212 I CB -0.538 37.348 38.000 -0.191 0.000 1.071 212 I HN 0.306 nan 8.210 nan 0.000 0.419 213 S N 0.331 115.973 115.700 -0.097 0.000 2.474 213 S HA -0.108 4.362 4.470 0.001 0.000 0.235 213 S C 1.778 176.367 174.600 -0.019 0.000 0.997 213 S CA 1.069 59.233 58.200 -0.060 0.000 0.949 213 S CB -0.506 62.680 63.200 -0.022 0.000 0.766 213 S HN 0.536 nan 8.310 nan 0.000 0.517 214 S N 0.281 115.995 115.700 0.023 0.000 2.557 214 S HA 0.373 4.844 4.470 0.001 0.000 0.223 214 S C 1.374 176.048 174.600 0.123 0.000 0.969 214 S CA -0.412 57.857 58.200 0.114 0.000 0.927 214 S CB -0.518 62.810 63.200 0.213 0.000 0.806 214 S HN 0.440 nan 8.310 nan 0.000 0.489 215 L N 1.229 122.482 121.223 0.050 0.000 2.043 215 L HA -0.037 4.304 4.340 0.001 0.000 0.212 215 L C -0.706 176.221 176.870 0.095 0.000 1.075 215 L CA 1.483 56.352 54.840 0.048 0.000 0.752 215 L CB -1.559 40.475 42.059 -0.043 0.000 0.891 215 L HN 0.259 nan 8.230 nan 0.000 0.432 216 P HA -0.215 nan 4.420 nan 0.000 0.214 216 P C 1.407 178.810 177.300 0.171 0.000 1.163 216 P CA 1.354 64.535 63.100 0.136 0.000 0.889 216 P CB 0.052 31.870 31.700 0.196 0.000 0.790 217 Q N -0.794 119.124 119.800 0.196 0.000 2.050 217 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 217 Q C 2.152 178.246 176.000 0.156 0.000 0.980 217 Q CA 1.392 57.301 55.803 0.177 0.000 0.840 217 Q CB -1.132 27.720 28.738 0.191 0.000 0.898 217 Q HN 0.245 nan 8.270 nan 0.000 0.424 218 L N -0.422 120.904 121.223 0.171 0.000 2.291 218 L HA -0.087 4.253 4.340 0.001 0.000 0.214 218 L C 1.911 178.942 176.870 0.268 0.000 1.120 218 L CA 0.574 55.523 54.840 0.181 0.000 0.799 218 L CB -0.292 41.879 42.059 0.186 0.000 0.925 218 L HN 0.219 nan 8.230 nan 0.000 0.446 219 L N -0.518 120.878 121.223 0.290 0.000 2.313 219 L HA -0.100 4.240 4.340 0.001 0.000 0.214 219 L C 2.800 179.928 176.870 0.430 0.000 1.119 219 L CA 1.012 56.117 54.840 0.442 0.000 0.809 219 L CB -0.446 41.837 42.059 0.373 0.000 0.933 219 L HN 0.390 nan 8.230 nan 0.000 0.449 220 S N 0.941 116.786 115.700 0.242 0.000 2.419 220 S HA -0.229 4.241 4.470 0.001 0.000 0.233 220 S C 2.053 176.668 174.600 0.025 0.000 1.016 220 S CA 1.050 59.340 58.200 0.150 0.000 0.974 220 S CB -0.370 62.890 63.200 0.100 0.000 0.786 220 S HN 0.579 nan 8.310 nan 0.000 0.492 221 R N -0.163 120.289 120.500 -0.080 0.000 2.148 221 R HA 0.114 4.455 4.340 0.001 0.000 0.227 221 R C -0.054 176.010 176.300 -0.393 0.000 1.103 221 R CA 0.363 56.298 56.100 -0.275 0.000 0.983 221 R CB -0.705 29.352 30.300 -0.404 0.000 0.874 221 R HN 0.436 nan 8.270 nan 0.000 0.451 222 F N 1.775 121.551 119.950 -0.289 0.000 2.410 222 F HA 0.153 4.680 4.527 0.001 0.000 0.334 222 F C 0.505 175.929 175.800 -0.626 0.000 1.134 222 F CA -0.915 56.789 58.000 -0.494 0.000 1.227 222 F CB 0.445 39.012 39.000 -0.721 0.000 1.194 222 F HN -0.027 nan 8.300 nan 0.000 0.571 223 N N 1.674 120.192 118.700 -0.304 0.000 2.485 223 N HA 0.293 5.033 4.740 0.001 0.000 0.243 223 N C -1.543 173.780 175.510 -0.312 0.000 0.987 223 N CA -0.277 52.612 53.050 -0.268 0.000 0.940 223 N CB 0.154 38.561 38.487 -0.132 0.000 1.122 223 N HN 0.252 nan 8.380 nan 0.000 0.509 224 F N 3.826 123.685 119.950 -0.152 0.000 2.404 224 F HA 0.399 4.927 4.527 0.001 0.000 0.345 224 F C 0.256 175.694 175.800 -0.603 0.000 1.110 224 F CA -0.863 56.904 58.000 -0.387 0.000 1.130 224 F CB 0.698 39.385 39.000 -0.523 0.000 1.129 224 F HN 0.259 nan 8.300 nan 0.000 0.500 225 I N 4.659 125.038 120.570 -0.318 0.000 2.321 225 I HA 0.117 4.288 4.170 0.001 0.000 0.291 225 I C -0.727 175.092 176.117 -0.496 0.000 0.998 225 I CA -1.172 59.914 61.300 -0.356 0.000 1.227 225 I CB 0.390 38.280 38.000 -0.183 0.000 1.368 225 I HN 0.449 nan 8.210 nan 0.000 0.466 226 Y N 5.012 125.176 120.300 -0.226 0.000 2.802 226 Y HA 0.282 4.832 4.550 0.001 0.000 0.330 226 Y C 0.996 176.744 175.900 -0.254 0.000 1.193 226 Y CA -0.618 57.192 58.100 -0.483 0.000 1.427 226 Y CB -0.482 37.563 38.460 -0.693 0.000 1.357 226 Y HN 0.475 nan 8.280 nan 0.000 0.501 227 N N 2.400 121.045 118.700 -0.092 0.000 2.415 227 N HA 0.087 4.827 4.740 0.001 0.000 0.248 227 N C 0.580 176.222 175.510 0.220 0.000 1.271 227 N CA -0.101 52.975 53.050 0.044 0.000 0.913 227 N CB 1.514 40.010 38.487 0.014 0.000 1.129 227 N HN 0.541 nan 8.380 nan 0.000 0.444 228 L N 0.388 121.717 121.223 0.175 0.000 2.556 228 L HA 0.079 4.419 4.340 0.001 0.000 0.226 228 L C 0.956 177.895 176.870 0.116 0.000 1.089 228 L CA 0.503 55.440 54.840 0.161 0.000 0.864 228 L CB -0.712 41.414 42.059 0.113 0.000 1.067 228 L HN 0.899 nan 8.230 nan 0.000 0.477 229 E N 0.000 120.271 120.200 0.118 0.000 2.725 229 E HA 0.000 4.351 4.350 0.001 0.000 0.291 229 E CA 0.000 56.435 56.400 0.059 0.000 0.976 229 E CB 0.000 29.713 29.700 0.021 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440