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_E DATA FIRST_RESID 34 DATA SEQUENCE ERTINLYPLT NYTFGTKEPL YEKDSSVAAR FQRMREEFDK IGMRRTVEGV DATA SEQUENCE LIVHEHRLPH VLLLQLGTTF FKLPGGELNP GEDEVEGLKR LMTEILGXXX DATA SEQUENCE XVLQDWVIDD CIGNWWRPNF EPPQYPYIPA HITKPKEHKK LFLVQLQEKA DATA SEQUENCE LFAVPKNYKL VAAPLFELYD NAPGYGPIIS SLPQLLSRFN FIYNL 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 0.000 176.556 176.600 -0.073 0.000 1.382 34 E CA 0.000 56.350 56.400 -0.084 0.000 0.976 34 E CB 0.000 29.661 29.700 -0.065 0.000 0.812 35 R N 0.564 121.015 120.500 -0.081 0.000 2.549 35 R HA 0.567 4.906 4.340 -0.001 0.000 0.291 35 R C -1.207 175.096 176.300 0.004 0.000 1.164 35 R CA 0.074 56.165 56.100 -0.015 0.000 0.973 35 R CB 1.782 32.086 30.300 0.007 0.000 1.210 35 R HN 0.693 nan 8.270 nan 0.000 0.422 36 T N 5.222 119.775 114.554 -0.000 0.000 2.837 36 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 36 T C -0.281 174.409 174.700 -0.016 0.000 0.984 36 T CA -0.348 61.731 62.100 -0.035 0.000 1.049 36 T CB 0.636 69.486 68.868 -0.031 0.000 0.947 36 T HN 0.293 nan 8.240 nan 0.000 0.472 37 I N 3.083 123.624 120.570 -0.048 0.000 2.619 37 I HA 0.323 4.493 4.170 -0.001 0.000 0.292 37 I C -0.351 175.770 176.117 0.007 0.000 1.100 37 I CA -0.918 60.387 61.300 0.008 0.000 1.043 37 I CB 2.120 40.138 38.000 0.029 0.000 1.239 37 I HN 0.533 nan 8.210 nan 0.000 0.420 38 N N 6.575 125.251 118.700 -0.040 0.000 2.422 38 N HA 0.471 5.211 4.740 -0.001 0.000 0.264 38 N C -0.781 174.543 175.510 -0.310 0.000 1.063 38 N CA -0.285 52.631 53.050 -0.224 0.000 0.959 38 N CB 1.923 40.267 38.487 -0.238 0.000 1.087 38 N HN 0.417 nan 8.380 nan 0.000 0.483 39 L N 3.011 123.992 121.223 -0.403 0.000 2.329 39 L HA 0.491 4.831 4.340 -0.001 0.000 0.279 39 L C -0.873 175.846 176.870 -0.251 0.000 1.014 39 L CA -0.880 53.824 54.840 -0.228 0.000 0.814 39 L CB 0.776 42.750 42.059 -0.141 0.000 1.257 39 L HN 0.380 nan 8.230 nan 0.000 0.424 40 Y N 1.699 122.208 120.300 0.350 0.000 2.446 40 Y HA 0.440 4.989 4.550 -0.001 0.000 0.345 40 Y C -2.214 173.933 175.900 0.411 0.000 0.984 40 Y CA -2.886 55.432 58.100 0.364 0.000 1.058 40 Y CB 1.309 39.884 38.460 0.193 0.000 1.220 40 Y HN 0.397 nan 8.280 nan 0.000 0.455 41 P HA -0.118 nan 4.420 nan 0.000 0.264 41 P C 0.861 178.253 177.300 0.152 0.000 1.179 41 P CA 0.102 63.169 63.100 -0.055 0.000 0.763 41 P CB 0.699 32.346 31.700 -0.089 0.000 0.806 42 L N 4.588 125.833 121.223 0.037 0.000 2.151 42 L HA -0.220 4.120 4.340 -0.001 0.000 0.215 42 L C 1.897 178.936 176.870 0.281 0.000 1.084 42 L CA 2.757 57.708 54.840 0.186 0.000 0.764 42 L CB -1.905 40.155 42.059 0.002 0.000 0.891 42 L HN 0.477 nan 8.230 nan 0.000 0.435 43 T N -4.474 110.148 114.554 0.113 0.000 3.035 43 T HA -0.074 4.275 4.350 -0.001 0.000 0.268 43 T C 1.698 176.409 174.700 0.020 0.000 1.109 43 T CA 0.975 63.120 62.100 0.075 0.000 1.119 43 T CB -0.540 68.332 68.868 0.008 0.000 0.900 43 T HN 0.280 nan 8.240 nan 0.000 0.503 44 N N 0.802 119.469 118.700 -0.056 0.000 2.381 44 N HA 0.053 4.792 4.740 -0.001 0.000 0.182 44 N C -0.491 174.738 175.510 -0.468 0.000 1.025 44 N CA 0.598 53.455 53.050 -0.321 0.000 0.888 44 N CB -0.305 37.862 38.487 -0.532 0.000 0.965 44 N HN 0.594 nan 8.380 nan 0.000 0.438 45 Y N -0.363 119.901 120.300 -0.061 0.000 2.342 45 Y HA 0.332 4.881 4.550 -0.001 0.000 0.334 45 Y C 0.734 176.460 175.900 -0.289 0.000 1.067 45 Y CA -1.141 56.831 58.100 -0.213 0.000 1.128 45 Y CB 1.124 39.501 38.460 -0.138 0.000 1.200 45 Y HN -0.200 nan 8.280 nan 0.000 0.464 46 T N 0.663 115.070 114.554 -0.245 0.000 2.794 46 T HA 0.687 5.037 4.350 -0.001 0.000 0.280 46 T C -0.838 173.716 174.700 -0.244 0.000 0.987 46 T CA -0.706 61.312 62.100 -0.136 0.000 0.993 46 T CB 0.264 69.082 68.868 -0.082 0.000 0.939 46 T HN 0.318 nan 8.240 nan 0.000 0.449 47 F N 1.409 121.455 119.950 0.160 0.000 2.432 47 F HA 0.792 5.319 4.527 -0.001 0.000 0.329 47 F C 1.103 176.966 175.800 0.104 0.000 1.076 47 F CA -0.447 57.659 58.000 0.177 0.000 1.018 47 F CB 1.986 41.087 39.000 0.167 0.000 1.201 47 F HN 1.025 nan 8.300 nan 0.000 0.489 48 G N -0.098 108.866 108.800 0.273 0.000 3.086 48 G HA2 0.638 4.598 3.960 -0.001 0.000 0.282 48 G HA3 0.638 4.598 3.960 -0.001 0.000 0.282 48 G C -1.505 173.484 174.900 0.149 0.000 1.343 48 G CA -0.695 44.501 45.100 0.161 0.000 0.895 48 G HN 0.507 nan 8.290 nan 0.000 0.557 49 T N -0.182 114.431 114.554 0.099 0.000 2.924 49 T HA 0.676 5.025 4.350 -0.001 0.000 0.291 49 T C -0.445 174.293 174.700 0.064 0.000 1.045 49 T CA -0.586 61.562 62.100 0.080 0.000 1.015 49 T CB 1.923 70.825 68.868 0.058 0.000 1.103 49 T HN 0.857 nan 8.240 nan 0.000 0.496 50 K N -1.002 119.431 120.400 0.055 0.000 2.556 50 K HA 0.697 5.016 4.320 -0.001 0.000 0.274 50 K C -0.527 176.084 176.600 0.018 0.000 0.966 50 K CA -0.882 55.429 56.287 0.040 0.000 0.865 50 K CB 0.662 33.194 32.500 0.053 0.000 1.444 50 K HN 0.582 nan 8.250 nan 0.000 0.433 51 E N 1.857 122.060 120.200 0.005 0.000 2.653 51 E HA 0.084 4.433 4.350 -0.001 0.000 0.264 51 E C -2.164 174.397 176.600 -0.065 0.000 0.949 51 E CA -0.654 55.733 56.400 -0.023 0.000 0.953 51 E CB -1.088 28.603 29.700 -0.014 0.000 0.925 51 E HN 0.474 nan 8.360 nan 0.000 0.475 52 P HA 0.309 nan 4.420 nan 0.000 0.265 52 P C -0.296 176.769 177.300 -0.391 0.000 1.193 52 P CA 0.346 63.286 63.100 -0.267 0.000 0.765 52 P CB 0.461 31.919 31.700 -0.403 0.000 0.823 53 L N 5.304 126.390 121.223 -0.229 0.000 2.272 53 L HA 0.504 4.844 4.340 -0.001 0.000 0.289 53 L C -0.321 176.469 176.870 -0.133 0.000 1.032 53 L CA -1.059 53.698 54.840 -0.139 0.000 0.810 53 L CB -0.378 41.698 42.059 0.028 0.000 1.205 53 L HN 0.270 nan 8.230 nan 0.000 0.422 54 Y N 0.873 121.215 120.300 0.070 0.000 2.352 54 Y HA 0.624 5.173 4.550 -0.001 0.000 0.326 54 Y C 0.747 176.672 175.900 0.042 0.000 1.166 54 Y CA -0.867 57.254 58.100 0.036 0.000 1.182 54 Y CB 1.369 39.831 38.460 0.003 0.000 1.216 54 Y HN 0.839 nan 8.280 nan 0.000 0.474 55 E N 1.200 121.527 120.200 0.212 0.000 2.404 55 E HA 0.185 4.535 4.350 -0.001 0.000 0.261 55 E C 1.095 177.741 176.600 0.077 0.000 1.074 55 E CA 0.523 56.991 56.400 0.114 0.000 0.917 55 E CB 0.803 30.537 29.700 0.057 0.000 0.965 55 E HN 0.670 nan 8.360 nan 0.000 0.433 56 K N 2.285 122.713 120.400 0.047 0.000 2.442 56 K HA -0.089 4.230 4.320 -0.001 0.000 0.199 56 K C 0.057 176.662 176.600 0.009 0.000 1.044 56 K CA 2.385 58.691 56.287 0.032 0.000 0.941 56 K CB -0.993 31.521 32.500 0.023 0.000 0.759 56 K HN 0.708 nan 8.250 nan 0.000 0.472 57 D N -3.279 117.115 120.400 -0.010 0.000 2.904 57 D HA 0.317 4.956 4.640 -0.001 0.000 0.290 57 D C 1.016 177.286 176.300 -0.050 0.000 1.180 57 D CA 0.091 54.072 54.000 -0.031 0.000 1.065 57 D CB 0.631 41.405 40.800 -0.042 0.000 1.386 57 D HN 0.010 nan 8.370 nan 0.000 0.599 58 S N -1.228 114.437 115.700 -0.059 0.000 2.460 58 S HA 0.272 4.741 4.470 -0.001 0.000 0.226 58 S C 0.547 175.100 174.600 -0.079 0.000 1.057 58 S CA 0.912 59.068 58.200 -0.073 0.000 0.948 58 S CB -0.456 62.704 63.200 -0.066 0.000 0.822 58 S HN 0.782 nan 8.310 nan 0.000 0.512 59 S N -0.665 114.990 115.700 -0.074 0.000 2.672 59 S HA 0.560 5.029 4.470 -0.001 0.000 0.271 59 S C 0.696 175.245 174.600 -0.085 0.000 1.171 59 S CA -0.225 57.926 58.200 -0.080 0.000 0.817 59 S CB 0.928 64.091 63.200 -0.062 0.000 1.150 59 S HN 0.156 nan 8.310 nan 0.000 0.478 60 V N 1.510 121.375 119.914 -0.081 0.000 2.219 60 V HA -0.180 3.939 4.120 -0.001 0.000 0.248 60 V C 3.119 179.193 176.094 -0.033 0.000 1.053 60 V CA 2.722 64.974 62.300 -0.080 0.000 1.009 60 V CB -1.902 29.907 31.823 -0.023 0.000 0.636 60 V HN 1.095 nan 8.190 nan 0.000 0.445 61 A N 0.042 122.890 122.820 0.047 0.000 1.940 61 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 61 A C 2.344 179.978 177.584 0.082 0.000 1.176 61 A CA 2.236 54.347 52.037 0.123 0.000 0.631 61 A CB -0.852 18.199 19.000 0.086 0.000 0.814 61 A HN 0.701 nan 8.150 nan 0.000 0.446 62 A N -0.724 122.103 122.820 0.011 0.000 2.067 62 A HA 0.108 4.427 4.320 -0.001 0.000 0.219 62 A C 2.379 179.947 177.584 -0.028 0.000 1.158 62 A CA 1.982 54.017 52.037 -0.003 0.000 0.661 62 A CB -0.784 18.203 19.000 -0.022 0.000 0.801 62 A HN 0.700 nan 8.150 nan 0.000 0.452 63 R N -1.066 119.373 120.500 -0.102 0.000 2.092 63 R HA -0.020 4.320 4.340 -0.001 0.000 0.231 63 R C 1.798 178.000 176.300 -0.163 0.000 1.119 63 R CA 1.783 57.768 56.100 -0.191 0.000 0.970 63 R CB -1.444 28.643 30.300 -0.356 0.000 0.864 63 R HN 0.553 nan 8.270 nan 0.000 0.440 64 F N 1.191 121.165 119.950 0.040 0.000 2.367 64 F HA 0.019 4.546 4.527 -0.001 0.000 0.298 64 F C 3.375 179.171 175.800 -0.007 0.000 1.094 64 F CA 1.209 59.244 58.000 0.059 0.000 1.409 64 F CB -0.688 38.355 39.000 0.072 0.000 1.064 64 F HN 0.463 nan 8.300 nan 0.000 0.528 65 Q N 0.929 120.812 119.800 0.137 0.000 1.993 65 Q HA -0.236 4.104 4.340 -0.001 0.000 0.202 65 Q C 2.301 178.319 176.000 0.029 0.000 0.984 65 Q CA 2.026 57.853 55.803 0.040 0.000 0.837 65 Q CB -1.347 27.405 28.738 0.025 0.000 0.902 65 Q HN 0.426 nan 8.270 nan 0.000 0.423 66 R N -0.804 119.718 120.500 0.036 0.000 2.174 66 R HA -0.154 4.185 4.340 -0.001 0.000 0.253 66 R C 2.392 178.738 176.300 0.078 0.000 1.165 66 R CA 2.066 58.190 56.100 0.039 0.000 0.984 66 R CB -0.299 30.014 30.300 0.022 0.000 0.873 66 R HN 0.671 nan 8.270 nan 0.000 0.456 67 M N -0.103 119.571 119.600 0.124 0.000 2.216 67 M HA -0.085 4.394 4.480 -0.001 0.000 0.264 67 M C 1.897 178.335 176.300 0.231 0.000 1.080 67 M CA 1.261 56.699 55.300 0.230 0.000 1.153 67 M CB 0.048 32.870 32.600 0.371 0.000 1.356 67 M HN 0.095 nan 8.290 nan 0.000 0.432 68 R N 0.114 120.589 120.500 -0.042 0.000 2.159 68 R HA -0.169 4.170 4.340 -0.001 0.000 0.237 68 R C 1.629 177.928 176.300 -0.002 0.000 1.131 68 R CA 1.446 57.316 56.100 -0.384 0.000 0.982 68 R CB -0.679 29.134 30.300 -0.812 0.000 0.868 68 R HN 0.584 nan 8.270 nan 0.000 0.453 69 E N 0.932 121.152 120.200 0.033 0.000 2.112 69 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 69 E C 1.610 178.273 176.600 0.105 0.000 0.979 69 E CA 0.711 57.145 56.400 0.055 0.000 0.814 69 E CB 0.166 29.885 29.700 0.033 0.000 0.762 69 E HN 0.425 nan 8.360 nan 0.000 0.460 70 E N -0.328 119.960 120.200 0.147 0.000 2.371 70 E HA -0.082 4.267 4.350 -0.001 0.000 0.194 70 E C 1.426 178.144 176.600 0.197 0.000 1.012 70 E CA 0.098 56.586 56.400 0.147 0.000 0.860 70 E CB 0.090 29.875 29.700 0.141 0.000 0.811 70 E HN 0.178 nan 8.360 nan 0.000 0.502 71 F N 1.502 121.550 119.950 0.164 0.000 2.367 71 F HA -0.081 4.445 4.527 -0.001 0.000 0.298 71 F C 1.337 177.229 175.800 0.153 0.000 1.094 71 F CA 1.063 59.189 58.000 0.209 0.000 1.409 71 F CB 0.338 39.579 39.000 0.402 0.000 1.064 71 F HN -0.119 nan 8.300 nan 0.000 0.528 72 D N 0.535 121.037 120.400 0.169 0.000 2.249 72 D HA 0.011 4.651 4.640 -0.001 0.000 0.205 72 D C 2.263 178.554 176.300 -0.015 0.000 0.962 72 D CA 1.444 55.479 54.000 0.058 0.000 0.860 72 D CB -0.118 40.751 40.800 0.114 0.000 0.955 72 D HN 0.449 nan 8.370 nan 0.000 0.505 73 K N 0.608 121.012 120.400 0.007 0.000 2.102 73 K HA 0.346 4.665 4.320 -0.001 0.000 0.206 73 K C 1.965 178.551 176.600 -0.024 0.000 1.031 73 K CA 1.047 57.334 56.287 -0.001 0.000 0.962 73 K CB -1.072 31.442 32.500 0.023 0.000 0.811 73 K HN 0.135 nan 8.250 nan 0.000 0.453 74 I N 0.280 120.844 120.570 -0.010 0.000 3.928 74 I HA 0.539 4.708 4.170 -0.001 0.000 0.335 74 I C 1.376 177.472 176.117 -0.036 0.000 1.325 74 I CA 0.724 62.019 61.300 -0.008 0.000 1.107 74 I CB -1.013 37.004 38.000 0.027 0.000 1.014 74 I HN 1.174 nan 8.210 nan 0.000 0.400 75 G N -0.280 108.442 108.800 -0.130 0.000 2.725 75 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.220 75 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.220 75 G C 0.051 174.937 174.900 -0.024 0.000 1.357 75 G CA -0.100 44.871 45.100 -0.215 0.000 0.866 75 G HN 1.155 nan 8.290 nan 0.000 0.548 76 M N 0.396 120.054 119.600 0.097 0.000 2.246 76 M HA 0.164 4.644 4.480 -0.001 0.000 0.327 76 M C 1.151 177.598 176.300 0.244 0.000 1.090 76 M CA 0.263 55.753 55.300 0.317 0.000 1.087 76 M CB 0.262 33.034 32.600 0.286 0.000 1.587 76 M HN 0.692 nan 8.290 nan 0.000 0.444 77 R N 3.554 124.213 120.500 0.265 0.000 2.340 77 R HA 0.262 4.602 4.340 -0.001 0.000 0.300 77 R C -1.089 175.308 176.300 0.162 0.000 1.069 77 R CA -0.150 56.064 56.100 0.189 0.000 0.984 77 R CB 0.665 31.074 30.300 0.181 0.000 1.003 77 R HN 0.679 nan 8.270 nan 0.000 0.459 78 R N 2.469 123.038 120.500 0.116 0.000 2.288 78 R HA 0.258 4.597 4.340 -0.001 0.000 0.326 78 R C -1.013 175.300 176.300 0.021 0.000 0.959 78 R CA -0.321 55.826 56.100 0.078 0.000 0.834 78 R CB 2.187 32.541 30.300 0.091 0.000 1.157 78 R HN 0.581 nan 8.270 nan 0.000 0.470 79 T N 2.836 117.373 114.554 -0.029 0.000 2.823 79 T HA 0.435 4.784 4.350 -0.001 0.000 0.279 79 T C -0.371 174.286 174.700 -0.072 0.000 0.998 79 T CA -0.723 61.353 62.100 -0.039 0.000 0.994 79 T CB 1.476 70.323 68.868 -0.035 0.000 0.960 79 T HN 0.343 nan 8.240 nan 0.000 0.448 80 V N 0.780 120.678 119.914 -0.028 0.000 2.680 80 V HA 0.839 4.958 4.120 -0.001 0.000 0.309 80 V C -0.702 175.389 176.094 -0.005 0.000 1.052 80 V CA -0.923 61.391 62.300 0.023 0.000 0.908 80 V CB 1.933 33.827 31.823 0.118 0.000 1.001 80 V HN 0.865 nan 8.190 nan 0.000 0.431 81 E N 1.521 121.729 120.200 0.013 0.000 2.367 81 E HA 0.752 5.101 4.350 -0.001 0.000 0.273 81 E C -0.490 176.111 176.600 0.001 0.000 0.903 81 E CA -0.620 55.757 56.400 -0.037 0.000 0.764 81 E CB 2.469 32.119 29.700 -0.083 0.000 1.252 81 E HN 1.189 nan 8.360 nan 0.000 0.446 82 G N 0.438 109.195 108.800 -0.071 0.000 2.544 82 G HA2 0.465 4.424 3.960 -0.001 0.000 0.313 82 G HA3 0.465 4.424 3.960 -0.001 0.000 0.313 82 G C -0.951 173.895 174.900 -0.091 0.000 1.316 82 G CA -0.444 44.614 45.100 -0.069 0.000 0.944 82 G HN 0.295 nan 8.290 nan 0.000 0.489 83 V N 3.836 123.718 119.914 -0.052 0.000 2.304 83 V HA 0.202 4.321 4.120 -0.001 0.000 0.262 83 V C -0.199 175.854 176.094 -0.068 0.000 1.061 83 V CA -0.518 61.742 62.300 -0.066 0.000 0.872 83 V CB 0.333 32.132 31.823 -0.041 0.000 1.077 83 V HN 0.482 nan 8.190 nan 0.000 0.480 84 L N 6.605 127.771 121.223 -0.095 0.000 2.290 84 L HA 0.514 4.854 4.340 -0.001 0.000 0.284 84 L C -0.092 176.720 176.870 -0.095 0.000 1.078 84 L CA 0.465 55.255 54.840 -0.084 0.000 0.815 84 L CB 0.969 42.950 42.059 -0.130 0.000 1.162 84 L HN 0.424 nan 8.230 nan 0.000 0.435 85 I N 4.103 124.630 120.570 -0.073 0.000 2.465 85 I HA 0.630 4.799 4.170 -0.001 0.000 0.291 85 I C -0.017 176.066 176.117 -0.056 0.000 1.014 85 I CA -0.826 60.420 61.300 -0.091 0.000 1.093 85 I CB 1.893 39.807 38.000 -0.144 0.000 1.267 85 I HN 0.409 nan 8.210 nan 0.000 0.431 86 V N 1.853 121.750 119.914 -0.029 0.000 3.184 86 V HA 0.729 4.848 4.120 -0.001 0.000 0.308 86 V C -1.061 175.105 176.094 0.120 0.000 1.243 86 V CA -0.648 61.687 62.300 0.059 0.000 1.058 86 V CB 1.861 33.699 31.823 0.024 0.000 1.183 86 V HN 0.945 nan 8.190 nan 0.000 0.471 87 H N -1.484 117.601 119.070 0.024 0.000 2.930 87 H HA 0.835 5.390 4.556 -0.001 0.000 0.371 87 H C -1.225 174.005 175.328 -0.163 0.000 1.169 87 H CA -0.552 55.505 56.048 0.014 0.000 1.157 87 H CB 2.274 32.159 29.762 0.206 0.000 1.789 87 H HN 0.795 nan 8.280 nan 0.000 0.547 88 E N 1.851 121.797 120.200 -0.423 0.000 2.308 88 E HA 0.161 4.510 4.350 -0.001 0.000 0.275 88 E C -0.895 175.569 176.600 -0.227 0.000 0.890 88 E CA -0.978 55.049 56.400 -0.622 0.000 0.754 88 E CB 1.424 30.641 29.700 -0.806 0.000 1.207 88 E HN 1.047 nan 8.360 nan 0.000 0.426 89 H N 1.653 120.708 119.070 -0.025 0.000 2.741 89 H HA -0.193 4.363 4.556 -0.001 0.000 0.305 89 H C -0.124 175.203 175.328 -0.002 0.000 1.169 89 H CA 0.934 56.999 56.048 0.027 0.000 1.144 89 H CB -1.264 28.530 29.762 0.054 0.000 1.397 89 H HN 0.615 nan 8.280 nan 0.000 0.409 90 R N -2.307 118.219 120.500 0.043 0.000 3.651 90 R HA -0.173 4.166 4.340 -0.001 0.000 0.292 90 R C -0.874 175.102 176.300 -0.539 0.000 1.161 90 R CA 0.925 56.742 56.100 -0.471 0.000 0.787 90 R CB -1.216 28.854 30.300 -0.384 0.000 1.249 90 R HN 0.348 nan 8.270 nan 0.000 0.476 91 L N -0.078 121.087 121.223 -0.096 0.000 2.439 91 L HA 0.525 4.864 4.340 -0.001 0.000 0.270 91 L C -2.462 174.564 176.870 0.259 0.000 0.972 91 L CA -2.022 52.866 54.840 0.080 0.000 0.836 91 L CB 1.855 44.028 42.059 0.190 0.000 1.255 91 L HN -0.261 nan 8.230 nan 0.000 0.404 92 P HA 0.194 nan 4.420 nan 0.000 0.266 92 P C -1.500 175.839 177.300 0.065 0.000 1.195 92 P CA 0.215 63.347 63.100 0.054 0.000 0.768 92 P CB 0.358 31.892 31.700 -0.276 0.000 0.838 93 H N -0.103 118.893 119.070 -0.124 0.000 2.572 93 H HA 0.448 5.004 4.556 -0.001 0.000 0.359 93 H C -0.608 174.623 175.328 -0.162 0.000 1.134 93 H CA -0.790 55.167 56.048 -0.151 0.000 1.187 93 H CB 1.148 30.837 29.762 -0.121 0.000 1.597 93 H HN 0.002 nan 8.280 nan 0.000 0.524 94 V N 4.312 124.164 119.914 -0.102 0.000 2.407 94 V HA 0.175 4.294 4.120 -0.001 0.000 0.278 94 V C 0.279 176.306 176.094 -0.112 0.000 1.037 94 V CA -0.783 61.443 62.300 -0.123 0.000 0.900 94 V CB 0.949 32.671 31.823 -0.168 0.000 0.983 94 V HN 0.541 nan 8.190 nan 0.000 0.459 95 L N 6.319 127.473 121.223 -0.116 0.000 2.410 95 L HA 0.398 4.737 4.340 -0.001 0.000 0.273 95 L C -0.348 176.448 176.870 -0.124 0.000 1.144 95 L CA 0.239 54.999 54.840 -0.133 0.000 0.863 95 L CB 0.222 42.170 42.059 -0.185 0.000 1.140 95 L HN 0.447 nan 8.230 nan 0.000 0.463 96 L N 4.429 125.604 121.223 -0.081 0.000 2.354 96 L HA 0.560 4.899 4.340 -0.001 0.000 0.264 96 L C -0.604 176.247 176.870 -0.033 0.000 1.008 96 L CA -0.749 54.079 54.840 -0.020 0.000 0.819 96 L CB 2.479 44.621 42.059 0.138 0.000 1.339 96 L HN 0.445 nan 8.230 nan 0.000 0.420 97 L N 2.212 123.390 121.223 -0.074 0.000 2.272 97 L HA 0.447 4.786 4.340 -0.001 0.000 0.289 97 L C -0.273 176.573 176.870 -0.039 0.000 1.032 97 L CA -0.152 54.612 54.840 -0.127 0.000 0.810 97 L CB 1.494 43.322 42.059 -0.385 0.000 1.205 97 L HN 0.588 nan 8.230 nan 0.000 0.422 98 Q N 4.572 124.359 119.800 -0.022 0.000 2.322 98 Q HA 0.551 4.890 4.340 -0.001 0.000 0.265 98 Q C -1.555 174.434 176.000 -0.018 0.000 0.985 98 Q CA -0.618 55.029 55.803 -0.260 0.000 0.849 98 Q CB 2.234 30.715 28.738 -0.429 0.000 1.274 98 Q HN 0.636 nan 8.270 nan 0.000 0.449 99 L N 5.320 126.519 121.223 -0.040 0.000 2.319 99 L HA 0.689 5.029 4.340 -0.001 0.000 0.281 99 L C 0.120 176.918 176.870 -0.121 0.000 1.005 99 L CA 0.497 55.272 54.840 -0.109 0.000 0.828 99 L CB 0.695 42.646 42.059 -0.181 0.000 1.227 99 L HN 0.993 nan 8.230 nan 0.000 0.415 100 G N 3.398 112.117 108.800 -0.135 0.000 2.520 100 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.248 100 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.248 100 G C 0.328 175.158 174.900 -0.116 0.000 1.161 100 G CA 0.309 45.345 45.100 -0.106 0.000 0.946 100 G HN 1.016 nan 8.290 nan 0.000 0.565 101 T N -3.840 110.660 114.554 -0.090 0.000 3.130 101 T HA 0.428 4.777 4.350 -0.001 0.000 0.288 101 T C 1.478 176.164 174.700 -0.023 0.000 0.936 101 T CA 1.474 63.535 62.100 -0.066 0.000 0.897 101 T CB 0.303 69.161 68.868 -0.016 0.000 1.178 101 T HN 1.878 nan 8.240 nan 0.000 0.543 102 T N -1.314 113.226 114.554 -0.022 0.000 3.004 102 T HA 0.451 4.800 4.350 -0.001 0.000 0.266 102 T C -0.269 174.527 174.700 0.160 0.000 0.986 102 T CA -0.466 61.681 62.100 0.079 0.000 0.902 102 T CB -0.078 68.827 68.868 0.062 0.000 1.118 102 T HN 0.207 nan 8.240 nan 0.000 0.522 103 F N 1.642 121.467 119.950 -0.209 0.000 2.469 103 F HA 0.736 5.262 4.527 -0.001 0.000 0.332 103 F C -1.610 173.964 175.800 -0.378 0.000 1.103 103 F CA -2.287 55.633 58.000 -0.132 0.000 0.979 103 F CB 1.365 40.306 39.000 -0.099 0.000 1.137 103 F HN 0.050 nan 8.300 nan 0.000 0.463 104 F N 3.862 123.362 119.950 -0.750 0.000 2.588 104 F HA 0.568 5.094 4.527 -0.001 0.000 0.310 104 F C -0.904 174.493 175.800 -0.672 0.000 1.082 104 F CA -0.981 56.738 58.000 -0.470 0.000 0.929 104 F CB 2.359 41.258 39.000 -0.168 0.000 1.254 104 F HN 0.386 nan 8.300 nan 0.000 0.455 105 K N 1.639 121.923 120.400 -0.194 0.000 2.532 105 K HA 0.758 5.077 4.320 -0.001 0.000 0.265 105 K C -1.928 174.590 176.600 -0.137 0.000 0.948 105 K CA -0.969 55.202 56.287 -0.195 0.000 0.842 105 K CB 2.161 34.576 32.500 -0.141 0.000 1.392 105 K HN 0.581 nan 8.250 nan 0.000 0.436 106 L N 1.739 122.877 121.223 -0.143 0.000 2.439 106 L HA 0.429 4.768 4.340 -0.001 0.000 0.261 106 L C -1.960 174.811 176.870 -0.165 0.000 1.153 106 L CA -2.076 52.676 54.840 -0.147 0.000 0.808 106 L CB 0.292 42.268 42.059 -0.138 0.000 1.126 106 L HN 0.586 nan 8.230 nan 0.000 0.460 107 P HA 0.324 nan 4.420 nan 0.000 0.276 107 P C -0.179 177.013 177.300 -0.179 0.000 1.230 107 P CA 0.123 63.100 63.100 -0.205 0.000 0.776 107 P CB 1.381 32.937 31.700 -0.240 0.000 0.888 108 G N 0.415 109.124 108.800 -0.152 0.000 2.360 108 G HA2 0.558 4.518 3.960 -0.001 0.000 0.276 108 G HA3 0.558 4.518 3.960 -0.001 0.000 0.276 108 G C -0.774 174.077 174.900 -0.082 0.000 1.256 108 G CA 0.264 45.291 45.100 -0.121 0.000 0.890 108 G HN 0.812 nan 8.290 nan 0.000 0.486 109 G N -1.287 107.478 108.800 -0.058 0.000 2.368 109 G HA2 0.472 4.431 3.960 -0.001 0.000 0.269 109 G HA3 0.472 4.431 3.960 -0.001 0.000 0.269 109 G C -1.537 173.352 174.900 -0.019 0.000 1.291 109 G CA -0.191 44.890 45.100 -0.032 0.000 0.903 109 G HN 0.744 nan 8.290 nan 0.000 0.483 110 E N 0.068 120.266 120.200 -0.003 0.000 2.283 110 E HA 0.532 4.882 4.350 -0.001 0.000 0.278 110 E C 0.005 176.612 176.600 0.011 0.000 1.027 110 E CA -0.371 56.036 56.400 0.012 0.000 0.843 110 E CB 1.693 31.409 29.700 0.026 0.000 1.062 110 E HN 0.378 nan 8.360 nan 0.000 0.401 111 L N 2.667 123.901 121.223 0.019 0.000 2.436 111 L HA 0.200 4.539 4.340 -0.001 0.000 0.265 111 L C 0.154 177.042 176.870 0.030 0.000 1.168 111 L CA -0.277 54.575 54.840 0.021 0.000 0.815 111 L CB 0.426 42.503 42.059 0.029 0.000 1.109 111 L HN 0.495 nan 8.230 nan 0.000 0.462 112 N N 2.314 121.030 118.700 0.026 0.000 2.499 112 N HA 0.225 4.964 4.740 -0.001 0.000 0.281 112 N C -2.478 173.053 175.510 0.034 0.000 1.098 112 N CA -1.260 51.808 53.050 0.030 0.000 0.979 112 N CB 0.409 38.910 38.487 0.024 0.000 1.121 112 N HN 0.372 nan 8.380 nan 0.000 0.466 113 P HA -0.101 nan 4.420 nan 0.000 0.255 113 P C 0.666 177.986 177.300 0.034 0.000 1.141 113 P CA 1.085 64.208 63.100 0.038 0.000 0.767 113 P CB -0.111 31.608 31.700 0.032 0.000 0.726 114 G N 1.898 110.722 108.800 0.040 0.000 2.221 114 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.265 114 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.265 114 G C 0.006 174.925 174.900 0.033 0.000 1.041 114 G CA 0.203 45.325 45.100 0.037 0.000 0.807 114 G HN 0.690 nan 8.290 nan 0.000 0.502 115 E N 0.151 120.370 120.200 0.032 0.000 2.231 115 E HA 0.450 4.800 4.350 -0.001 0.000 0.277 115 E C 0.121 176.736 176.600 0.025 0.000 0.999 115 E CA -0.736 55.678 56.400 0.024 0.000 0.827 115 E CB 0.675 30.386 29.700 0.018 0.000 1.101 115 E HN 0.200 nan 8.360 nan 0.000 0.393 116 D N 2.858 123.268 120.400 0.016 0.000 2.414 116 D HA -0.060 4.580 4.640 -0.001 0.000 0.242 116 D C 0.688 176.985 176.300 -0.006 0.000 1.129 116 D CA 0.505 54.512 54.000 0.013 0.000 0.885 116 D CB 0.994 41.796 40.800 0.003 0.000 1.198 116 D HN 0.494 nan 8.370 nan 0.000 0.437 117 E N 1.621 121.826 120.200 0.010 0.000 2.077 117 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 117 E C 1.915 178.405 176.600 -0.183 0.000 0.989 117 E CA 0.985 57.385 56.400 0.000 0.000 0.800 117 E CB 0.127 29.918 29.700 0.152 0.000 0.746 117 E HN 0.389 nan 8.360 nan 0.000 0.452 118 V N 1.175 120.938 119.914 -0.252 0.000 2.323 118 V HA -0.222 3.898 4.120 -0.001 0.000 0.244 118 V C 2.617 178.582 176.094 -0.216 0.000 1.041 118 V CA 2.287 64.354 62.300 -0.388 0.000 1.025 118 V CB -0.958 30.684 31.823 -0.301 0.000 0.656 118 V HN 0.439 nan 8.190 nan 0.000 0.451 119 E N 0.598 120.731 120.200 -0.112 0.000 2.160 119 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 119 E C 2.250 178.814 176.600 -0.060 0.000 0.991 119 E CA 1.630 57.996 56.400 -0.057 0.000 0.810 119 E CB -1.236 28.450 29.700 -0.024 0.000 0.742 119 E HN 0.681 nan 8.360 nan 0.000 0.466 120 G N 0.050 108.803 108.800 -0.078 0.000 2.394 120 G HA2 0.014 3.973 3.960 -0.001 0.000 0.214 120 G HA3 0.014 3.973 3.960 -0.001 0.000 0.214 120 G C 1.725 176.567 174.900 -0.097 0.000 1.176 120 G CA 1.010 46.073 45.100 -0.062 0.000 0.786 120 G HN 0.470 nan 8.290 nan 0.000 0.533 121 L N 0.828 121.957 121.223 -0.157 0.000 2.017 121 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 121 L C 2.724 179.432 176.870 -0.269 0.000 1.073 121 L CA 1.996 56.711 54.840 -0.207 0.000 0.745 121 L CB -0.617 41.283 42.059 -0.265 0.000 0.894 121 L HN 0.122 nan 8.230 nan 0.000 0.432 122 K N -0.757 119.509 120.400 -0.224 0.000 2.059 122 K HA -0.288 4.032 4.320 -0.001 0.000 0.212 122 K C 2.334 178.913 176.600 -0.036 0.000 1.050 122 K CA 2.114 58.319 56.287 -0.137 0.000 0.927 122 K CB -0.348 32.193 32.500 0.067 0.000 0.714 122 K HN 0.345 nan 8.250 nan 0.000 0.447 123 R N 1.128 121.617 120.500 -0.018 0.000 2.073 123 R HA -0.113 4.226 4.340 -0.001 0.000 0.234 123 R C 2.294 178.587 176.300 -0.011 0.000 1.134 123 R CA 1.219 57.331 56.100 0.020 0.000 0.952 123 R CB -0.211 30.094 30.300 0.009 0.000 0.850 123 R HN 0.131 nan 8.270 nan 0.000 0.433 124 L N 0.213 121.389 121.223 -0.079 0.000 2.141 124 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 124 L C 2.650 179.435 176.870 -0.142 0.000 1.094 124 L CA 0.829 55.614 54.840 -0.092 0.000 0.763 124 L CB -0.245 41.751 42.059 -0.104 0.000 0.908 124 L HN 0.268 nan 8.230 nan 0.000 0.437 125 M N -0.865 118.559 119.600 -0.292 0.000 2.086 125 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 125 M C 2.382 178.666 176.300 -0.027 0.000 1.067 125 M CA 1.864 56.883 55.300 -0.468 0.000 1.116 125 M CB -1.249 30.508 32.600 -1.404 0.000 1.348 125 M HN 0.207 nan 8.290 nan 0.000 0.407 126 T N 0.418 115.110 114.554 0.230 0.000 2.759 126 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 126 T C 1.709 176.519 174.700 0.185 0.000 1.042 126 T CA 1.327 63.659 62.100 0.387 0.000 1.140 126 T CB -0.223 68.868 68.868 0.371 0.000 0.864 126 T HN 0.448 nan 8.240 nan 0.000 0.455 127 E N 0.084 120.339 120.200 0.091 0.000 2.153 127 E HA -0.037 4.313 4.350 -0.001 0.000 0.194 127 E C 1.905 178.529 176.600 0.041 0.000 0.988 127 E CA 0.898 57.330 56.400 0.052 0.000 0.811 127 E CB -0.070 29.642 29.700 0.020 0.000 0.746 127 E HN 0.525 nan 8.360 nan 0.000 0.466 128 I N -0.437 120.146 120.570 0.022 0.000 3.039 128 I HA -0.057 4.112 4.170 -0.001 0.000 0.270 128 I C 1.349 177.491 176.117 0.043 0.000 1.150 128 I CA 0.430 61.724 61.300 -0.011 0.000 1.448 128 I CB 0.419 38.362 38.000 -0.095 0.000 1.197 128 I HN -0.038 nan 8.210 nan 0.000 0.450 129 L N 0.964 122.262 121.223 0.126 0.000 3.017 129 L HA 0.464 4.803 4.340 -0.001 0.000 0.255 129 L C 0.476 177.570 176.870 0.372 0.000 1.247 129 L CA -0.372 54.625 54.840 0.263 0.000 1.038 129 L CB 0.271 42.514 42.059 0.307 0.000 1.380 129 L HN 0.155 nan 8.230 nan 0.000 0.548 136 L N 1.872 123.049 121.223 -0.077 0.000 2.581 136 L HA 0.600 4.940 4.340 -0.001 0.000 0.299 136 L C 0.653 177.428 176.870 -0.159 0.000 1.261 136 L CA 1.599 56.386 54.840 -0.089 0.000 0.866 136 L CB -0.557 41.462 42.059 -0.067 0.000 1.113 136 L HN 1.305 nan 8.230 nan 0.000 0.514 137 Q N 1.635 121.305 119.800 -0.215 0.000 2.274 137 Q HA 0.591 4.931 4.340 -0.001 0.000 0.260 137 Q C -0.437 175.262 176.000 -0.503 0.000 0.974 137 Q CA -0.358 55.193 55.803 -0.419 0.000 0.876 137 Q CB 0.994 29.389 28.738 -0.572 0.000 1.297 137 Q HN 0.926 nan 8.270 nan 0.000 0.446 138 D N 0.480 120.565 120.400 -0.524 0.000 2.163 138 D HA 0.522 5.162 4.640 -0.001 0.000 0.248 138 D C -0.897 175.077 176.300 -0.543 0.000 1.035 138 D CA 0.007 53.762 54.000 -0.408 0.000 0.872 138 D CB 1.104 41.786 40.800 -0.198 0.000 1.183 138 D HN 0.688 nan 8.370 nan 0.000 0.445 139 W N 0.517 121.820 121.300 0.006 0.000 2.627 139 W HA 0.512 5.172 4.660 -0.001 0.000 0.339 139 W C -0.409 176.115 176.519 0.008 0.000 1.058 139 W CA -0.991 56.364 57.345 0.017 0.000 1.223 139 W CB 1.406 30.870 29.460 0.006 0.000 1.389 139 W HN -0.056 nan 8.180 nan 0.000 0.541 140 V N 5.026 125.108 119.914 0.280 0.000 2.326 140 V HA 0.373 4.492 4.120 -0.001 0.000 0.281 140 V C -0.296 175.880 176.094 0.137 0.000 1.015 140 V CA -0.713 61.685 62.300 0.162 0.000 0.823 140 V CB 0.290 32.187 31.823 0.123 0.000 1.009 140 V HN 0.360 nan 8.190 nan 0.000 0.436 141 I N 3.806 124.427 120.570 0.085 0.000 2.411 141 I HA 0.553 4.722 4.170 -0.001 0.000 0.284 141 I C -0.353 175.789 176.117 0.042 0.000 1.012 141 I CA -0.167 61.154 61.300 0.034 0.000 1.119 141 I CB 1.795 39.737 38.000 -0.097 0.000 1.261 141 I HN 0.417 nan 8.210 nan 0.000 0.448 142 D N 2.814 123.276 120.400 0.103 0.000 2.530 142 D HA 0.171 4.811 4.640 -0.001 0.000 0.253 142 D C -0.502 175.911 176.300 0.188 0.000 1.338 142 D CA 0.272 54.346 54.000 0.123 0.000 0.806 142 D CB 1.064 41.924 40.800 0.100 0.000 1.160 142 D HN 0.434 nan 8.370 nan 0.000 0.514 143 D N 0.437 120.988 120.400 0.251 0.000 2.863 143 D HA 0.163 4.802 4.640 -0.001 0.000 0.245 143 D C -0.812 175.667 176.300 0.298 0.000 1.211 143 D CA -0.329 53.839 54.000 0.281 0.000 0.888 143 D CB 2.594 43.589 40.800 0.325 0.000 1.483 143 D HN -0.062 nan 8.370 nan 0.000 0.533 144 C N 3.790 123.201 119.300 0.186 0.000 2.347 144 C HA 0.379 4.838 4.460 -0.001 0.000 0.353 144 C C 2.003 177.011 174.990 0.029 0.000 1.273 144 C CA -0.461 58.527 59.018 -0.050 0.000 1.861 144 C CB -1.192 26.477 27.740 -0.118 0.000 2.420 144 C HN 0.600 nan 8.230 nan 0.000 0.542 145 I N 3.825 124.390 120.570 -0.008 0.000 3.081 145 I HA 0.416 4.585 4.170 -0.001 0.000 0.274 145 I C 1.004 177.134 176.117 0.023 0.000 1.178 145 I CA 0.461 61.816 61.300 0.092 0.000 1.460 145 I CB -0.508 37.580 38.000 0.147 0.000 1.137 145 I HN 0.704 nan 8.210 nan 0.000 0.443 146 G N 0.953 109.716 108.800 -0.062 0.000 2.523 146 G HA2 0.335 4.294 3.960 -0.001 0.000 0.291 146 G HA3 0.335 4.294 3.960 -0.001 0.000 0.291 146 G C -2.001 172.806 174.900 -0.154 0.000 1.450 146 G CA -0.638 44.423 45.100 -0.065 0.000 0.790 146 G HN 0.034 nan 8.290 nan 0.000 0.496 147 N N -0.606 117.944 118.700 -0.250 0.000 2.258 147 N HA 0.577 5.317 4.740 -0.001 0.000 0.299 147 N C -1.722 173.432 175.510 -0.593 0.000 1.047 147 N CA -0.245 52.527 53.050 -0.464 0.000 0.814 147 N CB 2.440 40.495 38.487 -0.719 0.000 1.413 147 N HN 0.487 nan 8.380 nan 0.000 0.478 148 W N 1.126 122.099 121.300 -0.546 0.000 2.839 148 W HA 0.483 5.143 4.660 -0.001 0.000 0.334 148 W C -0.703 175.619 176.519 -0.328 0.000 1.064 148 W CA -0.587 56.568 57.345 -0.317 0.000 1.236 148 W CB 1.465 30.809 29.460 -0.194 0.000 1.405 148 W HN 0.237 nan 8.180 nan 0.000 0.478 149 W N 3.231 124.650 121.300 0.198 0.000 2.632 149 W HA 0.476 5.135 4.660 -0.001 0.000 0.328 149 W C -0.114 176.464 176.519 0.099 0.000 1.044 149 W CA -1.310 56.118 57.345 0.139 0.000 1.225 149 W CB 2.030 31.526 29.460 0.060 0.000 1.396 149 W HN 0.107 nan 8.180 nan 0.000 0.499 150 R N 5.209 125.873 120.500 0.274 0.000 2.215 150 R HA 0.194 4.533 4.340 -0.001 0.000 0.337 150 R C -1.458 174.885 176.300 0.071 0.000 1.010 150 R CA -1.429 54.751 56.100 0.132 0.000 0.871 150 R CB 1.389 31.747 30.300 0.095 0.000 1.134 150 R HN 0.077 nan 8.270 nan 0.000 0.477 151 P HA -0.114 nan 4.420 nan 0.000 0.215 151 P C -0.640 176.547 177.300 -0.189 0.000 1.157 151 P CA 1.211 64.298 63.100 -0.022 0.000 0.863 151 P CB 0.302 32.040 31.700 0.063 0.000 0.787 152 N N -1.436 117.145 118.700 -0.198 0.000 2.879 152 N HA 0.371 5.111 4.740 -0.001 0.000 0.329 152 N C -0.552 174.648 175.510 -0.517 0.000 1.337 152 N CA -0.713 52.113 53.050 -0.373 0.000 0.844 152 N CB 0.038 38.432 38.487 -0.155 0.000 1.236 152 N HN -0.193 nan 8.380 nan 0.000 0.601 153 F N 0.500 120.340 119.950 -0.184 0.000 2.752 153 F HA 0.365 4.891 4.527 -0.001 0.000 0.332 153 F C 0.041 175.357 175.800 -0.806 0.000 1.188 153 F CA -0.081 57.769 58.000 -0.250 0.000 1.296 153 F CB -0.609 38.300 39.000 -0.153 0.000 1.526 153 F HN 0.194 nan 8.300 nan 0.000 0.576 154 E N -0.229 119.657 120.200 -0.522 0.000 2.450 154 E HA 0.308 4.657 4.350 -0.001 0.000 0.272 154 E C -2.004 174.541 176.600 -0.092 0.000 0.967 154 E CA -2.082 53.932 56.400 -0.643 0.000 0.818 154 E CB 1.248 30.781 29.700 -0.279 0.000 1.401 154 E HN -0.147 nan 8.360 nan 0.000 0.450 155 P HA -0.052 nan 4.420 nan 0.000 0.214 155 P C -2.157 175.167 177.300 0.040 0.000 1.163 155 P CA 1.129 64.342 63.100 0.189 0.000 0.883 155 P CB -1.050 30.733 31.700 0.137 0.000 0.788 156 P HA -0.004 nan 4.420 nan 0.000 0.263 156 P C -0.435 176.667 177.300 -0.330 0.000 1.175 156 P CA 1.144 64.126 63.100 -0.196 0.000 0.761 156 P CB 0.093 31.737 31.700 -0.093 0.000 0.794 157 Q N 1.609 121.100 119.800 -0.515 0.000 2.359 157 Q HA 0.570 4.909 4.340 -0.001 0.000 0.274 157 Q C -1.182 174.564 176.000 -0.423 0.000 1.074 157 Q CA -0.603 55.016 55.803 -0.307 0.000 0.810 157 Q CB 1.914 30.629 28.738 -0.039 0.000 1.342 157 Q HN 0.402 nan 8.270 nan 0.000 0.427 158 Y N -0.301 120.150 120.300 0.251 0.000 2.609 158 Y HA 0.400 4.949 4.550 -0.001 0.000 0.342 158 Y C -2.049 173.566 175.900 -0.476 0.000 1.058 158 Y CA -2.516 55.487 58.100 -0.162 0.000 1.055 158 Y CB 1.166 39.206 38.460 -0.700 0.000 1.292 158 Y HN 0.482 nan 8.280 nan 0.000 0.476 159 P HA 0.103 nan 4.420 nan 0.000 0.253 159 P C -1.559 175.691 177.300 -0.083 0.000 1.459 159 P CA 0.418 62.981 63.100 -0.896 0.000 0.908 159 P CB -0.334 30.725 31.700 -1.069 0.000 1.470 160 Y N -3.013 117.427 120.300 0.233 0.000 2.656 160 Y HA 0.511 5.061 4.550 -0.001 0.000 0.334 160 Y C -0.807 175.087 175.900 -0.010 0.000 1.179 160 Y CA -2.199 55.977 58.100 0.126 0.000 1.050 160 Y CB 0.438 38.874 38.460 -0.040 0.000 1.308 160 Y HN -0.353 nan 8.280 nan 0.000 0.456 161 I N 3.102 123.535 120.570 -0.229 0.000 2.325 161 I HA 0.349 4.518 4.170 -0.001 0.000 0.291 161 I C -2.373 173.694 176.117 -0.083 0.000 1.019 161 I CA -1.796 59.315 61.300 -0.315 0.000 1.302 161 I CB 1.033 38.631 38.000 -0.670 0.000 1.401 161 I HN 0.373 nan 8.210 nan 0.000 0.485 162 P HA 0.059 nan 4.420 nan 0.000 0.268 162 P C 0.614 177.809 177.300 -0.175 0.000 1.204 162 P CA -0.138 62.918 63.100 -0.073 0.000 0.768 162 P CB 0.951 32.555 31.700 -0.160 0.000 0.842 163 A N 3.008 125.781 122.820 -0.077 0.000 2.139 163 A HA -0.210 4.110 4.320 -0.001 0.000 0.221 163 A C 1.497 179.064 177.584 -0.028 0.000 1.159 163 A CA 1.563 53.562 52.037 -0.063 0.000 0.662 163 A CB -1.184 17.794 19.000 -0.036 0.000 0.796 163 A HN 0.793 nan 8.150 nan 0.000 0.463 164 H N -2.532 116.501 119.070 -0.062 0.000 2.652 164 H HA 0.356 4.911 4.556 -0.001 0.000 0.274 164 H C -0.133 175.169 175.328 -0.043 0.000 1.021 164 H CA -0.440 55.580 56.048 -0.047 0.000 1.187 164 H CB -0.144 29.595 29.762 -0.039 0.000 1.505 164 H HN 0.263 nan 8.280 nan 0.000 0.530 165 I N 3.286 123.572 120.570 -0.473 0.000 2.336 165 I HA 0.066 4.235 4.170 -0.001 0.000 0.292 165 I C 1.321 177.318 176.117 -0.201 0.000 0.991 165 I CA 0.001 61.084 61.300 -0.363 0.000 1.227 165 I CB 1.859 39.606 38.000 -0.421 0.000 1.366 165 I HN 0.216 nan 8.210 nan 0.000 0.466 166 T N 2.542 117.026 114.554 -0.116 0.000 3.056 166 T HA 0.179 4.528 4.350 -0.001 0.000 0.241 166 T C 0.789 175.462 174.700 -0.046 0.000 1.006 166 T CA 0.096 62.150 62.100 -0.077 0.000 1.115 166 T CB 0.198 69.048 68.868 -0.030 0.000 0.939 166 T HN 0.384 nan 8.240 nan 0.000 0.462 167 K N 3.279 123.678 120.400 -0.001 0.000 2.499 167 K HA 0.394 4.713 4.320 -0.001 0.000 0.215 167 K C -2.844 173.785 176.600 0.048 0.000 1.041 167 K CA -2.223 54.118 56.287 0.091 0.000 1.031 167 K CB 1.441 34.087 32.500 0.244 0.000 1.479 167 K HN 0.319 nan 8.250 nan 0.000 0.518 168 P HA -0.044 nan 4.420 nan 0.000 0.268 168 P C -0.136 177.188 177.300 0.040 0.000 1.208 168 P CA -0.161 62.943 63.100 0.008 0.000 0.777 168 P CB 0.929 32.702 31.700 0.121 0.000 0.875 169 K N 0.206 120.529 120.400 -0.129 0.000 2.356 169 K HA 0.125 4.444 4.320 -0.001 0.000 0.195 169 K C 0.801 177.461 176.600 0.099 0.000 1.037 169 K CA 0.691 56.855 56.287 -0.205 0.000 1.014 169 K CB 0.481 32.522 32.500 -0.765 0.000 0.815 169 K HN 0.588 nan 8.250 nan 0.000 0.507 170 E N -0.006 120.281 120.200 0.144 0.000 2.331 170 E HA 0.164 4.514 4.350 -0.001 0.000 0.275 170 E C -1.594 175.169 176.600 0.272 0.000 0.895 170 E CA -0.510 56.008 56.400 0.196 0.000 0.753 170 E CB 1.627 31.411 29.700 0.141 0.000 1.216 170 E HN 0.162 nan 8.360 nan 0.000 0.434 171 H N 4.087 123.214 119.070 0.094 0.000 2.708 171 H HA 0.335 4.890 4.556 -0.001 0.000 0.320 171 H C -1.212 174.039 175.328 -0.129 0.000 0.991 171 H CA -0.776 55.234 56.048 -0.063 0.000 1.243 171 H CB 1.162 30.955 29.762 0.053 0.000 1.446 171 H HN 0.268 nan 8.280 nan 0.000 0.502 172 K N 4.995 125.242 120.400 -0.255 0.000 2.183 172 K HA 0.229 4.548 4.320 -0.001 0.000 0.274 172 K C -1.008 175.334 176.600 -0.429 0.000 1.009 172 K CA -0.702 55.428 56.287 -0.262 0.000 0.888 172 K CB 0.990 33.431 32.500 -0.099 0.000 1.078 172 K HN 0.516 nan 8.250 nan 0.000 0.459 173 K N 4.517 124.674 120.400 -0.405 0.000 2.345 173 K HA 0.341 4.661 4.320 -0.001 0.000 0.255 173 K C -1.500 174.890 176.600 -0.349 0.000 0.934 173 K CA -0.790 55.229 56.287 -0.446 0.000 0.801 173 K CB 0.859 33.045 32.500 -0.523 0.000 1.137 173 K HN 0.309 nan 8.250 nan 0.000 0.424 174 L N 5.302 126.291 121.223 -0.390 0.000 2.296 174 L HA 0.505 4.845 4.340 -0.001 0.000 0.286 174 L C -1.077 175.547 176.870 -0.409 0.000 1.023 174 L CA -0.147 54.540 54.840 -0.256 0.000 0.812 174 L CB 0.625 42.628 42.059 -0.093 0.000 1.223 174 L HN 0.551 nan 8.230 nan 0.000 0.421 175 F N 3.147 123.075 119.950 -0.036 0.000 2.508 175 F HA 0.519 5.045 4.527 -0.001 0.000 0.325 175 F C 0.133 175.913 175.800 -0.034 0.000 1.090 175 F CA -0.828 57.162 58.000 -0.018 0.000 0.945 175 F CB 1.754 40.736 39.000 -0.031 0.000 1.156 175 F HN 0.219 nan 8.300 nan 0.000 0.463 176 L N 3.531 124.845 121.223 0.153 0.000 2.331 176 L HA 0.568 4.907 4.340 -0.001 0.000 0.278 176 L C -0.995 175.901 176.870 0.043 0.000 1.106 176 L CA -0.346 54.504 54.840 0.016 0.000 0.824 176 L CB 0.707 42.660 42.059 -0.176 0.000 1.142 176 L HN 0.409 nan 8.230 nan 0.000 0.443 177 V N 5.369 125.298 119.914 0.025 0.000 2.357 177 V HA 0.287 4.407 4.120 -0.001 0.000 0.284 177 V C -0.247 175.908 176.094 0.102 0.000 1.018 177 V CA -0.634 61.710 62.300 0.074 0.000 0.841 177 V CB 1.373 33.235 31.823 0.065 0.000 0.991 177 V HN 0.755 nan 8.190 nan 0.000 0.437 178 Q N 4.750 124.624 119.800 0.124 0.000 2.296 178 Q HA 0.500 4.839 4.340 -0.001 0.000 0.262 178 Q C -0.624 175.508 176.000 0.220 0.000 0.981 178 Q CA -0.193 55.697 55.803 0.145 0.000 0.905 178 Q CB 1.474 30.287 28.738 0.126 0.000 1.186 178 Q HN 0.583 nan 8.270 nan 0.000 0.399 179 L N 1.654 123.037 121.223 0.266 0.000 2.454 179 L HA 0.198 4.537 4.340 -0.001 0.000 0.256 179 L C 0.727 177.793 176.870 0.328 0.000 1.136 179 L CA -0.892 54.151 54.840 0.339 0.000 0.804 179 L CB 0.562 42.860 42.059 0.400 0.000 1.181 179 L HN 0.504 nan 8.230 nan 0.000 0.469 180 Q N 0.235 120.169 119.800 0.222 0.000 2.316 180 Q HA 0.033 4.372 4.340 -0.001 0.000 0.215 180 Q C 0.715 176.557 176.000 -0.264 0.000 1.020 180 Q CA -0.103 55.709 55.803 0.015 0.000 0.970 180 Q CB 0.706 29.382 28.738 -0.105 0.000 1.187 180 Q HN 0.563 nan 8.270 nan 0.000 0.546 181 E N 0.218 119.990 120.200 -0.715 0.000 2.110 181 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 181 E C -0.407 175.648 176.600 -0.910 0.000 0.988 181 E CA 1.261 56.805 56.400 -1.427 0.000 0.804 181 E CB 0.419 29.584 29.700 -0.892 0.000 0.745 181 E HN 0.246 nan 8.360 nan 0.000 0.458 182 K N -1.210 118.822 120.400 -0.614 0.000 2.508 182 K HA 0.688 5.007 4.320 -0.001 0.000 0.260 182 K C -1.573 174.775 176.600 -0.419 0.000 0.949 182 K CA -0.488 55.433 56.287 -0.610 0.000 0.834 182 K CB 2.388 34.627 32.500 -0.435 0.000 1.365 182 K HN 0.070 nan 8.250 nan 0.000 0.437 183 A N 1.277 123.854 122.820 -0.405 0.000 2.599 183 A HA 0.742 5.061 4.320 -0.001 0.000 0.290 183 A C -2.225 174.999 177.584 -0.601 0.000 1.101 183 A CA -0.675 51.093 52.037 -0.449 0.000 0.674 183 A CB 1.349 20.069 19.000 -0.466 0.000 1.277 183 A HN 0.518 nan 8.150 nan 0.000 0.419 184 L N 0.635 121.430 121.223 -0.713 0.000 2.372 184 L HA 0.855 5.194 4.340 -0.001 0.000 0.274 184 L C -1.852 174.652 176.870 -0.609 0.000 0.988 184 L CA -0.220 54.274 54.840 -0.577 0.000 0.833 184 L CB 0.744 42.618 42.059 -0.308 0.000 1.236 184 L HN 0.545 nan 8.230 nan 0.000 0.410 185 F N 3.478 123.359 119.950 -0.116 0.000 2.483 185 F HA 0.855 5.382 4.527 -0.001 0.000 0.329 185 F C 0.445 176.293 175.800 0.080 0.000 1.064 185 F CA -0.610 57.405 58.000 0.025 0.000 0.986 185 F CB 1.853 40.924 39.000 0.118 0.000 1.218 185 F HN 0.563 nan 8.300 nan 0.000 0.484 186 A N 1.384 124.390 122.820 0.309 0.000 2.310 186 A HA 0.700 5.019 4.320 -0.001 0.000 0.304 186 A C -1.253 176.449 177.584 0.197 0.000 1.231 186 A CA -0.686 51.477 52.037 0.210 0.000 0.799 186 A CB 0.427 19.504 19.000 0.130 0.000 1.162 186 A HN 0.528 nan 8.150 nan 0.000 0.486 187 V N 3.634 123.662 119.914 0.189 0.000 2.498 187 V HA 0.287 4.407 4.120 -0.001 0.000 0.279 187 V C -2.254 173.902 176.094 0.104 0.000 1.048 187 V CA -1.746 60.633 62.300 0.131 0.000 0.967 187 V CB 0.976 32.868 31.823 0.115 0.000 0.988 187 V HN 0.723 nan 8.190 nan 0.000 0.473 188 P HA 0.178 nan 4.420 nan 0.000 0.265 188 P C 0.908 178.264 177.300 0.094 0.000 1.193 188 P CA 0.296 63.456 63.100 0.100 0.000 0.765 188 P CB 0.497 32.296 31.700 0.165 0.000 0.823 189 K N 3.792 124.205 120.400 0.022 0.000 2.113 189 K HA -0.227 4.092 4.320 -0.001 0.000 0.208 189 K C 1.178 177.759 176.600 -0.031 0.000 1.047 189 K CA 2.285 58.572 56.287 -0.000 0.000 0.928 189 K CB -1.698 30.790 32.500 -0.019 0.000 0.716 189 K HN 0.746 nan 8.250 nan 0.000 0.446 190 N N -1.002 117.642 118.700 -0.092 0.000 2.571 190 N HA -0.012 4.728 4.740 -0.001 0.000 0.189 190 N C -0.564 174.749 175.510 -0.329 0.000 1.154 190 N CA 0.250 53.174 53.050 -0.211 0.000 0.907 190 N CB -0.463 37.843 38.487 -0.302 0.000 0.977 190 N HN 0.642 nan 8.380 nan 0.000 0.449 191 Y N -0.397 119.868 120.300 -0.057 0.000 2.442 191 Y HA 0.550 5.100 4.550 -0.001 0.000 0.344 191 Y C 0.547 176.409 175.900 -0.063 0.000 0.976 191 Y CA -1.014 57.050 58.100 -0.060 0.000 1.040 191 Y CB 1.689 40.116 38.460 -0.054 0.000 1.228 191 Y HN 0.004 nan 8.280 nan 0.000 0.451 192 K N 3.012 123.475 120.400 0.104 0.000 2.156 192 K HA 0.798 5.117 4.320 -0.001 0.000 0.254 192 K C -1.708 174.884 176.600 -0.014 0.000 0.950 192 K CA -0.796 55.501 56.287 0.018 0.000 0.849 192 K CB 1.722 34.209 32.500 -0.022 0.000 1.100 192 K HN 0.761 nan 8.250 nan 0.000 0.434 193 L N 1.921 123.086 121.223 -0.097 0.000 2.305 193 L HA 0.668 5.007 4.340 -0.001 0.000 0.284 193 L C -0.904 175.842 176.870 -0.206 0.000 1.013 193 L CA -0.812 53.922 54.840 -0.177 0.000 0.819 193 L CB 1.736 43.620 42.059 -0.292 0.000 1.227 193 L HN 0.507 nan 8.230 nan 0.000 0.417 194 V N 3.266 123.119 119.914 -0.102 0.000 2.769 194 V HA 0.716 4.836 4.120 -0.001 0.000 0.312 194 V C 0.271 176.325 176.094 -0.067 0.000 1.058 194 V CA -0.665 61.608 62.300 -0.045 0.000 0.952 194 V CB 1.545 33.435 31.823 0.111 0.000 1.019 194 V HN 0.843 nan 8.190 nan 0.000 0.445 195 A N 2.551 125.346 122.820 -0.042 0.000 2.412 195 A HA 0.775 5.095 4.320 -0.001 0.000 0.334 195 A C 0.357 177.981 177.584 0.066 0.000 1.419 195 A CA -0.245 51.794 52.037 0.004 0.000 0.930 195 A CB -0.025 18.974 19.000 -0.001 0.000 1.149 195 A HN 1.345 nan 8.150 nan 0.000 0.515 196 A N 5.245 128.028 122.820 -0.063 0.000 2.354 196 A HA 0.662 4.981 4.320 -0.001 0.000 0.281 196 A C -2.363 174.953 177.584 -0.447 0.000 1.174 196 A CA -1.509 50.393 52.037 -0.225 0.000 0.828 196 A CB -0.117 18.679 19.000 -0.341 0.000 1.099 196 A HN 0.575 nan 8.150 nan 0.000 0.516 197 P HA 0.094 nan 4.420 nan 0.000 0.271 197 P C 0.904 177.672 177.300 -0.886 0.000 1.218 197 P CA -0.262 62.065 63.100 -1.288 0.000 0.780 197 P CB 0.769 31.547 31.700 -1.537 0.000 0.901 198 L N 1.721 122.574 121.223 -0.616 0.000 2.079 198 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 198 L C 2.461 179.188 176.870 -0.238 0.000 1.081 198 L CA 1.771 56.415 54.840 -0.326 0.000 0.752 198 L CB -0.982 40.990 42.059 -0.146 0.000 0.896 198 L HN 0.383 nan 8.230 nan 0.000 0.433 199 F N 0.555 120.437 119.950 -0.113 0.000 2.333 199 F HA -0.144 4.382 4.527 -0.001 0.000 0.300 199 F C 2.244 178.036 175.800 -0.014 0.000 1.083 199 F CA 1.163 59.141 58.000 -0.036 0.000 1.395 199 F CB -0.842 38.133 39.000 -0.041 0.000 1.056 199 F HN 0.051 nan 8.300 nan 0.000 0.529 200 E N 0.960 120.927 120.200 -0.389 0.000 2.371 200 E HA 0.003 4.352 4.350 -0.001 0.000 0.194 200 E C 1.616 178.096 176.600 -0.199 0.000 1.012 200 E CA 0.849 57.145 56.400 -0.173 0.000 0.860 200 E CB -0.357 29.148 29.700 -0.326 0.000 0.811 200 E HN 0.601 nan 8.360 nan 0.000 0.502 201 L N -0.474 120.561 121.223 -0.313 0.000 2.357 201 L HA 0.155 4.495 4.340 -0.001 0.000 0.211 201 L C 0.557 177.370 176.870 -0.095 0.000 1.075 201 L CA -0.247 54.349 54.840 -0.408 0.000 0.830 201 L CB -0.230 41.545 42.059 -0.475 0.000 0.996 201 L HN 0.154 nan 8.230 nan 0.000 0.467 202 Y N 2.423 122.662 120.300 -0.101 0.000 2.610 202 Y HA -0.099 4.451 4.550 -0.001 0.000 0.332 202 Y C 0.774 176.684 175.900 0.017 0.000 1.201 202 Y CA -0.077 58.011 58.100 -0.020 0.000 1.465 202 Y CB 0.038 38.511 38.460 0.022 0.000 1.283 202 Y HN 0.162 nan 8.280 nan 0.000 0.563 203 D N 3.305 123.293 120.400 -0.686 0.000 2.702 203 D HA -0.283 4.356 4.640 -0.001 0.000 0.233 203 D C -0.851 175.338 176.300 -0.184 0.000 1.164 203 D CA 1.211 54.905 54.000 -0.510 0.000 0.638 203 D CB -1.203 39.204 40.800 -0.655 0.000 1.041 203 D HN 0.601 nan 8.370 nan 0.000 0.422 204 N N -1.065 117.582 118.700 -0.087 0.000 2.642 204 N HA 0.423 5.162 4.740 -0.001 0.000 0.308 204 N C 1.063 176.597 175.510 0.041 0.000 1.914 204 N CA 0.391 53.451 53.050 0.016 0.000 0.893 204 N CB 0.104 38.656 38.487 0.107 0.000 1.322 204 N HN 0.183 nan 8.380 nan 0.000 0.490 205 A N 1.269 124.085 122.820 -0.006 0.000 1.873 205 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 205 A C -0.451 177.129 177.584 -0.006 0.000 1.193 205 A CA 1.421 53.456 52.037 -0.003 0.000 0.629 205 A CB -1.278 17.719 19.000 -0.005 0.000 0.826 205 A HN 0.333 nan 8.150 nan 0.000 0.447 206 P HA -0.191 nan 4.420 nan 0.000 0.217 206 P C 1.653 178.917 177.300 -0.059 0.000 1.162 206 P CA 2.130 65.217 63.100 -0.021 0.000 0.901 206 P CB -0.402 31.290 31.700 -0.015 0.000 0.793 207 G N -3.331 105.409 108.800 -0.101 0.000 2.464 207 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.217 207 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.217 207 G C 0.786 175.359 174.900 -0.545 0.000 1.138 207 G CA 0.541 45.449 45.100 -0.321 0.000 0.793 207 G HN 0.283 nan 8.290 nan 0.000 0.539 208 Y N -0.534 119.667 120.300 -0.166 0.000 2.425 208 Y HA 0.424 4.974 4.550 -0.001 0.000 0.261 208 Y C 1.338 177.124 175.900 -0.191 0.000 1.084 208 Y CA -0.017 57.940 58.100 -0.239 0.000 1.248 208 Y CB 1.157 39.421 38.460 -0.326 0.000 1.270 208 Y HN 0.396 nan 8.280 nan 0.000 0.524 209 G N 1.041 109.827 108.800 -0.025 0.000 2.612 209 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.686 209 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.686 209 G C -2.242 172.581 174.900 -0.128 0.000 1.274 209 G CA -0.507 44.541 45.100 -0.087 0.000 0.849 209 G HN -0.075 nan 8.290 nan 0.000 0.595 210 P HA 0.007 nan 4.420 nan 0.000 0.219 210 P C 2.042 179.089 177.300 -0.422 0.000 1.150 210 P CA 1.288 64.263 63.100 -0.207 0.000 0.814 210 P CB 0.198 31.783 31.700 -0.192 0.000 0.787 211 I N -0.446 119.690 120.570 -0.724 0.000 2.162 211 I HA -0.172 3.997 4.170 -0.001 0.000 0.238 211 I C 2.685 178.600 176.117 -0.338 0.000 1.076 211 I CA 1.258 62.048 61.300 -0.850 0.000 1.353 211 I CB -0.567 36.858 38.000 -0.958 0.000 1.063 211 I HN -0.214 nan 8.210 nan 0.000 0.408 212 I N 0.776 121.188 120.570 -0.265 0.000 2.252 212 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 212 I C 2.572 178.589 176.117 -0.167 0.000 1.102 212 I CA 1.577 62.762 61.300 -0.192 0.000 1.385 212 I CB -0.372 37.523 38.000 -0.175 0.000 1.064 212 I HN 0.302 nan 8.210 nan 0.000 0.414 213 S N -0.164 115.464 115.700 -0.120 0.000 2.547 213 S HA -0.077 4.393 4.470 -0.001 0.000 0.235 213 S C 1.620 176.207 174.600 -0.021 0.000 0.980 213 S CA 0.818 58.964 58.200 -0.090 0.000 0.941 213 S CB -0.472 62.704 63.200 -0.040 0.000 0.763 213 S HN 0.524 nan 8.310 nan 0.000 0.532 214 S N 0.174 115.888 115.700 0.023 0.000 2.593 214 S HA 0.384 4.853 4.470 -0.001 0.000 0.236 214 S C 1.226 175.898 174.600 0.120 0.000 0.991 214 S CA -0.519 57.751 58.200 0.118 0.000 0.963 214 S CB -0.519 62.812 63.200 0.219 0.000 0.865 214 S HN 0.436 nan 8.310 nan 0.000 0.488 215 L N 1.028 122.280 121.223 0.049 0.000 2.093 215 L HA 0.052 4.391 4.340 -0.001 0.000 0.208 215 L C -0.809 176.111 176.870 0.084 0.000 1.085 215 L CA 1.034 55.904 54.840 0.049 0.000 0.755 215 L CB -1.547 40.492 42.059 -0.033 0.000 0.904 215 L HN 0.272 nan 8.230 nan 0.000 0.435 216 P HA -0.175 nan 4.420 nan 0.000 0.216 216 P C 1.344 178.725 177.300 0.135 0.000 1.150 216 P CA 1.145 64.303 63.100 0.097 0.000 0.837 216 P CB 0.079 31.837 31.700 0.097 0.000 0.786 217 Q N -0.410 119.485 119.800 0.159 0.000 2.020 217 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 217 Q C 2.184 178.263 176.000 0.133 0.000 0.982 217 Q CA 1.401 57.291 55.803 0.145 0.000 0.838 217 Q CB -1.314 27.521 28.738 0.162 0.000 0.899 217 Q HN 0.234 nan 8.270 nan 0.000 0.423 218 L N -0.151 121.163 121.223 0.151 0.000 2.265 218 L HA -0.116 4.224 4.340 -0.001 0.000 0.215 218 L C 1.838 178.867 176.870 0.263 0.000 1.117 218 L CA 0.641 55.581 54.840 0.166 0.000 0.782 218 L CB -0.390 41.771 42.059 0.170 0.000 0.914 218 L HN 0.246 nan 8.230 nan 0.000 0.441 219 L N -0.710 120.688 121.223 0.292 0.000 2.418 219 L HA -0.040 4.299 4.340 -0.001 0.000 0.218 219 L C 2.674 179.803 176.870 0.431 0.000 1.125 219 L CA 0.878 56.007 54.840 0.481 0.000 0.835 219 L CB -0.520 41.796 42.059 0.428 0.000 0.953 219 L HN 0.354 nan 8.230 nan 0.000 0.454 220 S N 0.839 116.671 115.700 0.220 0.000 2.515 220 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 220 S C 2.018 176.615 174.600 -0.004 0.000 0.987 220 S CA 0.564 58.840 58.200 0.128 0.000 0.936 220 S CB -0.272 62.976 63.200 0.081 0.000 0.766 220 S HN 0.589 nan 8.310 nan 0.000 0.528 221 R N -0.219 120.206 120.500 -0.125 0.000 2.153 221 R HA 0.172 4.511 4.340 -0.001 0.000 0.218 221 R C -0.212 175.832 176.300 -0.427 0.000 1.072 221 R CA 0.141 56.056 56.100 -0.309 0.000 0.990 221 R CB -0.606 29.436 30.300 -0.430 0.000 0.889 221 R HN 0.404 nan 8.270 nan 0.000 0.452 222 F N 2.575 122.350 119.950 -0.291 0.000 2.471 222 F HA 0.119 4.645 4.527 -0.001 0.000 0.353 222 F C 0.727 176.124 175.800 -0.671 0.000 1.113 222 F CA -0.691 56.992 58.000 -0.529 0.000 1.262 222 F CB 0.442 38.963 39.000 -0.798 0.000 1.146 222 F HN 0.089 nan 8.300 nan 0.000 0.578 223 N N 3.252 121.760 118.700 -0.321 0.000 2.420 223 N HA 0.240 4.980 4.740 -0.001 0.000 0.249 223 N C -1.478 173.841 175.510 -0.318 0.000 1.033 223 N CA -0.413 52.482 53.050 -0.258 0.000 0.944 223 N CB 0.403 38.814 38.487 -0.128 0.000 1.113 223 N HN 0.266 nan 8.380 nan 0.000 0.502 224 F N 3.050 122.917 119.950 -0.139 0.000 2.385 224 F HA 0.435 4.962 4.527 -0.001 0.000 0.336 224 F C 0.512 175.981 175.800 -0.551 0.000 1.100 224 F CA -0.802 56.984 58.000 -0.357 0.000 1.116 224 F CB 0.933 39.636 39.000 -0.495 0.000 1.166 224 F HN 0.313 nan 8.300 nan 0.000 0.511 225 I N 3.808 124.192 120.570 -0.310 0.000 2.355 225 I HA 0.138 4.307 4.170 -0.001 0.000 0.288 225 I C -0.827 174.983 176.117 -0.511 0.000 0.999 225 I CA -1.506 59.580 61.300 -0.358 0.000 1.163 225 I CB 0.516 38.396 38.000 -0.201 0.000 1.316 225 I HN 0.410 nan 8.210 nan 0.000 0.454 226 Y N 5.013 125.172 120.300 -0.235 0.000 2.636 226 Y HA 0.248 4.798 4.550 -0.001 0.000 0.334 226 Y C 0.905 176.576 175.900 -0.383 0.000 1.286 226 Y CA -0.657 57.116 58.100 -0.546 0.000 1.688 226 Y CB -0.639 37.459 38.460 -0.602 0.000 1.662 226 Y HN 0.414 nan 8.280 nan 0.000 0.465 227 N N 2.821 121.401 118.700 -0.200 0.000 2.454 227 N HA 0.145 4.884 4.740 -0.001 0.000 0.254 227 N C -0.216 175.401 175.510 0.179 0.000 1.228 227 N CA 0.248 53.290 53.050 -0.014 0.000 0.900 227 N CB 1.099 39.558 38.487 -0.047 0.000 1.089 227 N HN 0.453 nan 8.380 nan 0.000 0.449 228 L N 0.000 121.323 121.223 0.167 0.000 2.949 228 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 228 L CA 0.000 54.948 54.840 0.180 0.000 0.813 228 L CB 0.000 42.134 42.059 0.125 0.000 0.961 228 L HN 0.000 nan 8.230 nan 0.000 0.502