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 3p6y_1_B 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 FIYNLEH 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 0.000 176.589 176.600 -0.018 0.000 1.382 34 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 34 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 35 R N 1.505 122.000 120.500 -0.009 0.000 2.248 35 R HA 0.472 4.996 4.340 0.305 0.000 0.328 35 R C -0.515 175.808 176.300 0.038 0.000 1.067 35 R CA -0.239 55.901 56.100 0.067 0.000 0.924 35 R CB 0.811 31.239 30.300 0.214 0.000 1.013 35 R HN 0.611 nan 8.270 nan 0.000 0.454 36 T N 5.218 119.775 114.554 0.006 0.000 2.781 36 T HA 0.389 4.922 4.350 0.305 0.000 0.305 36 T C 0.325 174.999 174.700 -0.043 0.000 1.001 36 T CA -0.442 61.633 62.100 -0.042 0.000 0.950 36 T CB 0.546 69.395 68.868 -0.031 0.000 0.955 36 T HN 0.209 nan 8.240 nan 0.000 0.471 37 I N 3.688 124.203 120.570 -0.091 0.000 2.377 37 I HA 0.335 4.688 4.170 0.305 0.000 0.293 37 I C 0.349 176.456 176.117 -0.016 0.000 0.987 37 I CA -1.043 60.235 61.300 -0.037 0.000 1.185 37 I CB 1.289 39.263 38.000 -0.043 0.000 1.341 37 I HN 0.450 nan 8.210 nan 0.000 0.455 38 N N 6.672 125.353 118.700 -0.032 0.000 2.458 38 N HA 0.411 5.334 4.740 0.305 0.000 0.270 38 N C -0.660 174.708 175.510 -0.236 0.000 1.102 38 N CA -0.204 52.736 53.050 -0.183 0.000 0.967 38 N CB 1.529 39.919 38.487 -0.161 0.000 1.078 38 N HN 0.430 nan 8.380 nan 0.000 0.471 39 L N 2.951 123.953 121.223 -0.368 0.000 2.325 39 L HA 0.483 5.006 4.340 0.305 0.000 0.278 39 L C -0.745 175.935 176.870 -0.315 0.000 1.023 39 L CA -0.832 53.884 54.840 -0.207 0.000 0.811 39 L CB 0.868 42.849 42.059 -0.130 0.000 1.249 39 L HN 0.397 nan 8.230 nan 0.000 0.431 40 Y N 1.183 121.690 120.300 0.344 0.000 2.562 40 Y HA 0.474 5.205 4.550 0.303 0.000 0.343 40 Y C -2.246 173.800 175.900 0.244 0.000 1.025 40 Y CA -2.695 55.583 58.100 0.297 0.000 1.082 40 Y CB 1.333 39.868 38.460 0.126 0.000 1.264 40 Y HN 0.381 nan 8.280 nan 0.000 0.478 41 P HA 0.011 nan 4.420 nan 0.000 0.272 41 P C 0.700 178.012 177.300 0.020 0.000 1.223 41 P CA -0.281 62.712 63.100 -0.178 0.000 0.784 41 P CB 0.862 32.439 31.700 -0.206 0.000 0.923 42 L N 3.214 124.430 121.223 -0.012 0.000 2.137 42 L HA -0.217 4.306 4.340 0.305 0.000 0.213 42 L C 1.876 178.859 176.870 0.188 0.000 1.085 42 L CA 2.799 57.747 54.840 0.180 0.000 0.760 42 L CB -1.765 40.324 42.059 0.051 0.000 0.893 42 L HN 0.488 nan 8.230 nan 0.000 0.434 43 T N -4.418 110.142 114.554 0.010 0.000 3.035 43 T HA -0.073 4.460 4.350 0.305 0.000 0.268 43 T C 1.665 176.271 174.700 -0.155 0.000 1.109 43 T CA 1.011 63.085 62.100 -0.044 0.000 1.119 43 T CB -0.683 68.138 68.868 -0.079 0.000 0.900 43 T HN 0.301 nan 8.240 nan 0.000 0.503 44 N N 0.762 119.299 118.700 -0.271 0.000 2.453 44 N HA 0.049 4.972 4.740 0.305 0.000 0.183 44 N C -0.766 174.298 175.510 -0.743 0.000 1.041 44 N CA 0.614 53.334 53.050 -0.551 0.000 0.900 44 N CB -0.258 37.791 38.487 -0.731 0.000 0.961 44 N HN 0.592 nan 8.380 nan 0.000 0.443 45 Y N -1.213 118.966 120.300 -0.203 0.000 2.364 45 Y HA 0.358 5.093 4.550 0.307 0.000 0.340 45 Y C 0.544 176.081 175.900 -0.606 0.000 0.975 45 Y CA -1.178 56.672 58.100 -0.416 0.000 1.089 45 Y CB 1.491 39.755 38.460 -0.328 0.000 1.192 45 Y HN -0.326 nan 8.280 nan 0.000 0.454 46 T N 3.587 117.852 114.554 -0.482 0.000 2.799 46 T HA 0.571 5.104 4.350 0.305 0.000 0.286 46 T C -1.218 173.202 174.700 -0.466 0.000 0.973 46 T CA -0.435 61.436 62.100 -0.381 0.000 1.035 46 T CB -0.045 68.694 68.868 -0.216 0.000 0.932 46 T HN 0.342 nan 8.240 nan 0.000 0.469 47 F N 4.147 124.162 119.950 0.107 0.000 2.325 47 F HA 0.545 5.254 4.527 0.303 0.000 0.369 47 F C 1.052 176.904 175.800 0.086 0.000 1.095 47 F CA -0.817 57.267 58.000 0.139 0.000 1.082 47 F CB 1.050 40.139 39.000 0.149 0.000 1.289 47 F HN 0.786 nan 8.300 nan 0.000 0.462 48 G N 1.312 110.243 108.800 0.217 0.000 2.494 48 G HA2 0.609 4.752 3.960 0.305 0.000 0.270 48 G HA3 0.609 4.752 3.960 0.305 0.000 0.270 48 G C -0.668 174.320 174.900 0.147 0.000 1.423 48 G CA -0.415 44.767 45.100 0.138 0.000 1.055 48 G HN 0.422 nan 8.290 nan 0.000 0.536 49 T N -0.569 114.044 114.554 0.099 0.000 2.903 49 T HA 0.619 5.152 4.350 0.305 0.000 0.299 49 T C -0.456 174.282 174.700 0.064 0.000 1.093 49 T CA -0.768 61.382 62.100 0.082 0.000 1.002 49 T CB 2.283 71.190 68.868 0.064 0.000 1.127 49 T HN 0.859 nan 8.240 nan 0.000 0.488 50 K N -0.121 120.312 120.400 0.055 0.000 2.466 50 K HA 0.645 5.148 4.320 0.305 0.000 0.277 50 K C -1.161 175.453 176.600 0.024 0.000 1.039 50 K CA -1.143 55.167 56.287 0.039 0.000 0.904 50 K CB 1.137 33.663 32.500 0.043 0.000 1.506 50 K HN 0.211 nan 8.250 nan 0.000 0.441 51 E N 1.591 121.800 120.200 0.016 0.000 2.413 51 E HA 0.123 4.656 4.350 0.305 0.000 0.263 51 E C -2.190 174.389 176.600 -0.035 0.000 1.015 51 E CA -1.580 54.822 56.400 0.002 0.000 0.916 51 E CB -0.017 29.690 29.700 0.012 0.000 0.947 51 E HN 0.360 nan 8.360 nan 0.000 0.440 52 P HA -0.017 nan 4.420 nan 0.000 0.265 52 P C -0.525 176.559 177.300 -0.360 0.000 1.187 52 P CA 0.118 63.067 63.100 -0.253 0.000 0.766 52 P CB 0.371 31.867 31.700 -0.341 0.000 0.820 53 L N 4.441 125.438 121.223 -0.377 0.000 2.341 53 L HA 0.499 5.023 4.340 0.305 0.000 0.278 53 L C -1.352 175.298 176.870 -0.367 0.000 1.005 53 L CA -0.488 54.205 54.840 -0.246 0.000 0.818 53 L CB 0.785 42.829 42.059 -0.024 0.000 1.259 53 L HN 0.231 nan 8.230 nan 0.000 0.418 54 Y N 2.270 122.608 120.300 0.064 0.000 2.409 54 Y HA 0.457 5.190 4.550 0.305 0.000 0.339 54 Y C 0.159 176.075 175.900 0.027 0.000 1.033 54 Y CA -0.866 57.248 58.100 0.024 0.000 1.094 54 Y CB 1.351 39.806 38.460 -0.009 0.000 1.210 54 Y HN 0.528 nan 8.280 nan 0.000 0.456 55 E N 2.270 122.573 120.200 0.173 0.000 2.398 55 E HA 0.048 4.581 4.350 0.305 0.000 0.263 55 E C 0.415 177.051 176.600 0.060 0.000 1.046 55 E CA -0.282 56.172 56.400 0.090 0.000 0.908 55 E CB 0.857 30.583 29.700 0.044 0.000 0.963 55 E HN 0.644 nan 8.360 nan 0.000 0.431 56 K N 1.118 121.538 120.400 0.034 0.000 2.360 56 K HA -0.085 4.418 4.320 0.305 0.000 0.201 56 K C -0.173 176.422 176.600 -0.010 0.000 1.046 56 K CA 0.900 57.196 56.287 0.016 0.000 0.945 56 K CB 0.111 32.617 32.500 0.011 0.000 0.750 56 K HN 0.445 nan 8.250 nan 0.000 0.464 57 D N -1.202 119.182 120.400 -0.027 0.000 2.362 57 D HA 0.169 4.992 4.640 0.305 0.000 0.247 57 D C 0.460 176.719 176.300 -0.068 0.000 1.050 57 D CA -0.075 53.891 54.000 -0.057 0.000 0.839 57 D CB 1.946 42.693 40.800 -0.088 0.000 1.283 57 D HN -0.008 nan 8.370 nan 0.000 0.477 58 S N 0.554 116.210 115.700 -0.073 0.000 2.492 58 S HA 0.135 4.788 4.470 0.305 0.000 0.218 58 S C 0.909 175.450 174.600 -0.097 0.000 1.016 58 S CA 0.532 58.682 58.200 -0.083 0.000 0.916 58 S CB 0.200 63.355 63.200 -0.076 0.000 0.791 58 S HN 0.441 nan 8.310 nan 0.000 0.513 59 S N -1.138 114.503 115.700 -0.098 0.000 2.685 59 S HA 0.598 5.251 4.470 0.305 0.000 0.282 59 S C 0.658 175.183 174.600 -0.125 0.000 1.159 59 S CA -0.035 58.104 58.200 -0.102 0.000 0.833 59 S CB 1.134 64.294 63.200 -0.067 0.000 1.151 59 S HN 0.104 nan 8.310 nan 0.000 0.485 60 V N 1.184 121.029 119.914 -0.114 0.000 2.453 60 V HA -0.008 4.295 4.120 0.305 0.000 0.247 60 V C 2.944 179.009 176.094 -0.048 0.000 1.048 60 V CA 2.185 64.405 62.300 -0.133 0.000 1.049 60 V CB -1.611 30.185 31.823 -0.046 0.000 0.672 60 V HN 0.989 nan 8.190 nan 0.000 0.457 61 A N 0.112 122.952 122.820 0.034 0.000 1.969 61 A HA 0.014 4.517 4.320 0.305 0.000 0.218 61 A C 2.355 179.972 177.584 0.055 0.000 1.169 61 A CA 1.766 53.864 52.037 0.101 0.000 0.635 61 A CB -0.564 18.473 19.000 0.062 0.000 0.810 61 A HN 0.546 nan 8.150 nan 0.000 0.445 62 A N -0.542 122.269 122.820 -0.014 0.000 2.016 62 A HA -0.022 4.481 4.320 0.305 0.000 0.217 62 A C 2.155 179.704 177.584 -0.059 0.000 1.162 62 A CA 1.339 53.358 52.037 -0.030 0.000 0.662 62 A CB -0.395 18.578 19.000 -0.043 0.000 0.812 62 A HN 0.526 nan 8.150 nan 0.000 0.450 63 R N -1.375 119.043 120.500 -0.137 0.000 2.081 63 R HA -0.109 4.414 4.340 0.305 0.000 0.235 63 R C 1.436 177.610 176.300 -0.210 0.000 1.131 63 R CA 1.817 57.775 56.100 -0.236 0.000 0.960 63 R CB -0.337 29.712 30.300 -0.419 0.000 0.856 63 R HN 0.457 nan 8.270 nan 0.000 0.436 64 F N 0.482 120.436 119.950 0.006 0.000 2.456 64 F HA -0.025 4.684 4.527 0.304 0.000 0.298 64 F C 2.435 178.188 175.800 -0.078 0.000 1.104 64 F CA 0.724 58.733 58.000 0.015 0.000 1.435 64 F CB -0.473 38.553 39.000 0.042 0.000 1.078 64 F HN 0.119 nan 8.300 nan 0.000 0.546 65 Q N 1.002 120.848 119.800 0.077 0.000 2.046 65 Q HA -0.163 4.360 4.340 0.305 0.000 0.200 65 Q C 2.377 178.352 176.000 -0.042 0.000 0.975 65 Q CA 1.680 57.476 55.803 -0.012 0.000 0.836 65 Q CB -0.305 28.430 28.738 -0.005 0.000 0.896 65 Q HN 0.302 nan 8.270 nan 0.000 0.428 66 R N -0.845 119.645 120.500 -0.017 0.000 2.115 66 R HA -0.056 4.467 4.340 0.305 0.000 0.230 66 R C 2.276 178.588 176.300 0.020 0.000 1.111 66 R CA 1.325 57.422 56.100 -0.005 0.000 0.976 66 R CB -0.188 30.110 30.300 -0.003 0.000 0.870 66 R HN 0.413 nan 8.270 nan 0.000 0.445 67 M N 0.055 119.680 119.600 0.042 0.000 2.099 67 M HA -0.173 4.490 4.480 0.305 0.000 0.262 67 M C 2.050 178.361 176.300 0.018 0.000 1.067 67 M CA 1.666 57.053 55.300 0.144 0.000 1.124 67 M CB 0.014 32.805 32.600 0.318 0.000 1.353 67 M HN 0.109 nan 8.290 nan 0.000 0.410 68 R N -0.126 120.130 120.500 -0.408 0.000 2.081 68 R HA -0.168 4.355 4.340 0.305 0.000 0.235 68 R C 2.001 178.203 176.300 -0.162 0.000 1.131 68 R CA 1.869 57.532 56.100 -0.728 0.000 0.960 68 R CB -0.474 29.399 30.300 -0.712 0.000 0.856 68 R HN 0.548 nan 8.270 nan 0.000 0.436 69 E N 0.584 120.740 120.200 -0.074 0.000 2.051 69 E HA -0.191 4.342 4.350 0.305 0.000 0.192 69 E C 1.896 178.533 176.600 0.062 0.000 0.991 69 E CA 1.146 57.547 56.400 0.002 0.000 0.799 69 E CB 0.037 29.734 29.700 -0.004 0.000 0.748 69 E HN 0.395 nan 8.360 nan 0.000 0.449 70 E N -0.130 120.125 120.200 0.092 0.000 2.204 70 E HA -0.149 4.384 4.350 0.305 0.000 0.194 70 E C 1.666 178.375 176.600 0.182 0.000 0.989 70 E CA 0.336 56.808 56.400 0.119 0.000 0.824 70 E CB -0.059 29.713 29.700 0.120 0.000 0.756 70 E HN 0.174 nan 8.360 nan 0.000 0.477 71 F N 1.903 121.929 119.950 0.127 0.000 2.234 71 F HA -0.153 4.555 4.527 0.302 0.000 0.299 71 F C 1.391 177.273 175.800 0.137 0.000 1.087 71 F CA 1.243 59.360 58.000 0.196 0.000 1.340 71 F CB 0.246 39.492 39.000 0.410 0.000 1.031 71 F HN -0.079 nan 8.300 nan 0.000 0.500 72 D N 0.181 120.663 120.400 0.136 0.000 2.323 72 D HA 0.015 4.838 4.640 0.305 0.000 0.209 72 D C 2.204 178.493 176.300 -0.018 0.000 0.973 72 D CA 1.149 55.169 54.000 0.034 0.000 0.874 72 D CB -0.220 40.632 40.800 0.086 0.000 0.930 72 D HN 0.449 nan 8.370 nan 0.000 0.521 73 K N 0.909 121.308 120.400 -0.002 0.000 2.107 73 K HA 0.318 4.821 4.320 0.305 0.000 0.211 73 K C 2.104 178.686 176.600 -0.030 0.000 1.024 73 K CA 1.002 57.285 56.287 -0.007 0.000 0.953 73 K CB -1.218 31.292 32.500 0.016 0.000 0.831 73 K HN 0.137 nan 8.250 nan 0.000 0.454 74 I N -0.018 120.543 120.570 -0.016 0.000 3.860 74 I HA 0.506 4.860 4.170 0.305 0.000 0.319 74 I C 1.674 177.760 176.117 -0.053 0.000 1.279 74 I CA 1.119 62.410 61.300 -0.015 0.000 1.220 74 I CB -1.028 36.986 38.000 0.024 0.000 1.027 74 I HN 1.190 nan 8.210 nan 0.000 0.428 75 G N 0.040 108.749 108.800 -0.152 0.000 2.488 75 G HA2 -0.137 4.006 3.960 0.305 0.000 0.237 75 G HA3 -0.137 4.006 3.960 0.305 0.000 0.237 75 G C 0.258 175.147 174.900 -0.018 0.000 1.209 75 G CA 0.055 44.952 45.100 -0.339 0.000 0.929 75 G HN 1.326 nan 8.290 nan 0.000 0.578 76 M N 1.400 121.080 119.600 0.134 0.000 2.248 76 M HA 0.326 4.989 4.480 0.305 0.000 0.345 76 M C 0.942 177.401 176.300 0.265 0.000 1.243 76 M CA -0.071 55.450 55.300 0.368 0.000 1.090 76 M CB 0.321 33.115 32.600 0.323 0.000 1.683 76 M HN 0.677 nan 8.290 nan 0.000 0.450 77 R N 4.678 125.347 120.500 0.282 0.000 2.490 77 R HA 0.281 4.805 4.340 0.305 0.000 0.280 77 R C -1.007 175.387 176.300 0.156 0.000 1.077 77 R CA -0.148 56.068 56.100 0.194 0.000 1.065 77 R CB 0.699 31.110 30.300 0.185 0.000 1.003 77 R HN 0.748 nan 8.270 nan 0.000 0.470 78 R N 2.812 123.376 120.500 0.107 0.000 2.360 78 R HA 0.277 4.800 4.340 0.305 0.000 0.318 78 R C -0.942 175.361 176.300 0.005 0.000 0.950 78 R CA -0.584 55.554 56.100 0.063 0.000 0.837 78 R CB 2.232 32.586 30.300 0.090 0.000 1.165 78 R HN 0.592 nan 8.270 nan 0.000 0.458 79 T N 2.093 116.612 114.554 -0.058 0.000 2.888 79 T HA 0.524 5.057 4.350 0.305 0.000 0.284 79 T C -0.202 174.442 174.700 -0.094 0.000 1.017 79 T CA -0.742 61.319 62.100 -0.063 0.000 1.022 79 T CB 1.863 70.695 68.868 -0.060 0.000 1.013 79 T HN 0.390 nan 8.240 nan 0.000 0.465 80 V N -0.316 119.567 119.914 -0.052 0.000 2.876 80 V HA 0.856 5.159 4.120 0.305 0.000 0.312 80 V C -1.140 174.934 176.094 -0.033 0.000 1.085 80 V CA -1.056 61.238 62.300 -0.010 0.000 0.945 80 V CB 2.169 34.023 31.823 0.051 0.000 1.017 80 V HN 0.950 nan 8.190 nan 0.000 0.428 81 E N 1.882 122.076 120.200 -0.010 0.000 2.383 81 E HA 0.661 5.194 4.350 0.305 0.000 0.275 81 E C -0.627 175.957 176.600 -0.026 0.000 0.918 81 E CA -0.797 55.567 56.400 -0.059 0.000 0.764 81 E CB 2.698 32.340 29.700 -0.096 0.000 1.252 81 E HN 1.098 nan 8.360 nan 0.000 0.449 82 G N 0.371 109.113 108.800 -0.095 0.000 2.379 82 G HA2 0.476 4.619 3.960 0.305 0.000 0.327 82 G HA3 0.476 4.619 3.960 0.305 0.000 0.327 82 G C -0.701 174.138 174.900 -0.102 0.000 1.145 82 G CA -0.531 44.516 45.100 -0.089 0.000 0.905 82 G HN 0.210 nan 8.290 nan 0.000 0.466 83 V N 3.483 123.363 119.914 -0.058 0.000 2.277 83 V HA 0.207 4.510 4.120 0.305 0.000 0.269 83 V C -0.283 175.768 176.094 -0.072 0.000 1.036 83 V CA -0.560 61.698 62.300 -0.070 0.000 0.821 83 V CB 0.518 32.321 31.823 -0.033 0.000 1.052 83 V HN 0.489 nan 8.190 nan 0.000 0.462 84 L N 6.433 127.590 121.223 -0.110 0.000 2.313 84 L HA 0.455 4.978 4.340 0.305 0.000 0.282 84 L C -0.040 176.774 176.870 -0.094 0.000 1.092 84 L CA 0.629 55.408 54.840 -0.103 0.000 0.831 84 L CB 0.664 42.620 42.059 -0.172 0.000 1.159 84 L HN 0.421 nan 8.230 nan 0.000 0.442 85 I N 4.455 124.987 120.570 -0.063 0.000 2.433 85 I HA 0.565 4.918 4.170 0.305 0.000 0.292 85 I C 0.073 176.181 176.117 -0.015 0.000 1.001 85 I CA -0.786 60.472 61.300 -0.070 0.000 1.119 85 I CB 1.794 39.718 38.000 -0.127 0.000 1.289 85 I HN 0.426 nan 8.210 nan 0.000 0.438 86 V N 2.453 122.379 119.914 0.020 0.000 3.221 86 V HA 0.735 5.038 4.120 0.305 0.000 0.305 86 V C -1.045 175.144 176.094 0.158 0.000 1.263 86 V CA -0.552 61.822 62.300 0.123 0.000 1.048 86 V CB 1.879 33.778 31.823 0.127 0.000 1.203 86 V HN 0.952 nan 8.190 nan 0.000 0.476 87 H N -1.746 117.348 119.070 0.040 0.000 3.046 87 H HA 0.799 5.538 4.556 0.304 0.000 0.361 87 H C -1.363 173.844 175.328 -0.203 0.000 1.235 87 H CA -0.611 55.445 56.048 0.013 0.000 1.146 87 H CB 2.036 31.918 29.762 0.201 0.000 1.859 87 H HN 0.766 nan 8.280 nan 0.000 0.548 88 E N 1.447 121.336 120.200 -0.519 0.000 2.272 88 E HA 0.192 4.725 4.350 0.305 0.000 0.269 88 E C -0.936 175.503 176.600 -0.267 0.000 0.877 88 E CA -1.112 54.869 56.400 -0.699 0.000 0.755 88 E CB 1.635 30.804 29.700 -0.884 0.000 1.192 88 E HN 0.968 nan 8.360 nan 0.000 0.422 89 H N 1.878 120.955 119.070 0.013 0.000 2.626 89 H HA -0.200 4.540 4.556 0.306 0.000 0.317 89 H C -0.303 175.059 175.328 0.057 0.000 1.140 89 H CA 0.715 56.807 56.048 0.074 0.000 1.134 89 H CB -1.451 28.347 29.762 0.060 0.000 1.486 89 H HN 0.627 nan 8.280 nan 0.000 0.417 90 R N -2.451 118.154 120.500 0.176 0.000 3.651 90 R HA -0.187 4.336 4.340 0.305 0.000 0.292 90 R C -0.701 175.162 176.300 -0.728 0.000 1.161 90 R CA 0.948 56.766 56.100 -0.471 0.000 0.787 90 R CB -1.246 28.823 30.300 -0.385 0.000 1.249 90 R HN 0.383 nan 8.270 nan 0.000 0.476 91 L N -0.225 120.901 121.223 -0.162 0.000 2.409 91 L HA 0.542 5.065 4.340 0.305 0.000 0.272 91 L C -2.488 174.503 176.870 0.201 0.000 0.980 91 L CA -2.084 52.739 54.840 -0.028 0.000 0.826 91 L CB 1.892 44.011 42.059 0.101 0.000 1.268 91 L HN -0.278 nan 8.230 nan 0.000 0.407 92 P HA 0.187 nan 4.420 nan 0.000 0.265 92 P C -1.564 175.717 177.300 -0.031 0.000 1.193 92 P CA 0.267 63.372 63.100 0.008 0.000 0.765 92 P CB 0.325 31.876 31.700 -0.248 0.000 0.823 93 H N 0.289 119.273 119.070 -0.143 0.000 2.600 93 H HA 0.451 5.189 4.556 0.304 0.000 0.357 93 H C -0.638 174.588 175.328 -0.170 0.000 1.106 93 H CA -0.742 55.204 56.048 -0.170 0.000 1.193 93 H CB 1.196 30.879 29.762 -0.132 0.000 1.594 93 H HN 0.013 nan 8.280 nan 0.000 0.526 94 V N 4.687 124.524 119.914 -0.128 0.000 2.370 94 V HA 0.182 4.485 4.120 0.305 0.000 0.279 94 V C 0.108 176.119 176.094 -0.139 0.000 1.029 94 V CA -0.756 61.456 62.300 -0.146 0.000 0.870 94 V CB 1.042 32.746 31.823 -0.199 0.000 0.984 94 V HN 0.569 nan 8.190 nan 0.000 0.451 95 L N 6.699 127.845 121.223 -0.129 0.000 2.369 95 L HA 0.383 4.906 4.340 0.305 0.000 0.279 95 L C -0.372 176.410 176.870 -0.147 0.000 1.108 95 L CA 0.226 54.978 54.840 -0.147 0.000 0.852 95 L CB 0.105 42.050 42.059 -0.189 0.000 1.169 95 L HN 0.440 nan 8.230 nan 0.000 0.452 96 L N 4.540 125.704 121.223 -0.097 0.000 2.333 96 L HA 0.546 5.069 4.340 0.305 0.000 0.269 96 L C -0.366 176.508 176.870 0.006 0.000 1.010 96 L CA -0.734 54.090 54.840 -0.027 0.000 0.818 96 L CB 2.077 44.185 42.059 0.081 0.000 1.306 96 L HN 0.430 nan 8.230 nan 0.000 0.430 97 L N 2.277 123.499 121.223 -0.001 0.000 2.265 97 L HA 0.386 4.909 4.340 0.305 0.000 0.288 97 L C -0.072 176.854 176.870 0.093 0.000 1.058 97 L CA -0.073 54.788 54.840 0.034 0.000 0.809 97 L CB 1.213 43.243 42.059 -0.049 0.000 1.179 97 L HN 0.602 nan 8.230 nan 0.000 0.429 98 Q N 3.605 123.425 119.800 0.032 0.000 2.241 98 Q HA 0.517 5.040 4.340 0.305 0.000 0.254 98 Q C -1.153 174.773 176.000 -0.123 0.000 0.917 98 Q CA -0.560 55.116 55.803 -0.213 0.000 0.919 98 Q CB 1.549 30.109 28.738 -0.297 0.000 1.237 98 Q HN 0.594 nan 8.270 nan 0.000 0.434 99 L N 5.110 126.229 121.223 -0.174 0.000 2.433 99 L HA 0.476 4.999 4.340 0.305 0.000 0.256 99 L C 0.249 177.039 176.870 -0.133 0.000 1.063 99 L CA 0.185 54.939 54.840 -0.143 0.000 0.922 99 L CB 0.728 42.748 42.059 -0.064 0.000 1.238 99 L HN 1.063 nan 8.230 nan 0.000 0.466 100 G N 1.544 110.254 108.800 -0.150 0.000 2.964 100 G HA2 -0.265 3.878 3.960 0.305 0.000 0.229 100 G HA3 -0.265 3.878 3.960 0.305 0.000 0.229 100 G C 0.424 175.242 174.900 -0.137 0.000 1.395 100 G CA 0.246 45.274 45.100 -0.120 0.000 1.060 100 G HN 0.307 nan 8.290 nan 0.000 0.568 101 T N -0.098 114.382 114.554 -0.124 0.000 2.964 101 T HA 0.313 4.846 4.350 0.305 0.000 0.250 101 T C 1.938 176.570 174.700 -0.114 0.000 0.982 101 T CA 2.162 64.203 62.100 -0.099 0.000 0.959 101 T CB 0.394 69.236 68.868 -0.043 0.000 1.141 101 T HN 1.440 nan 8.240 nan 0.000 0.494 102 T N -1.182 113.301 114.554 -0.117 0.000 2.966 102 T HA 0.397 4.930 4.350 0.305 0.000 0.254 102 T C -0.022 174.660 174.700 -0.030 0.000 0.961 102 T CA -0.387 61.693 62.100 -0.035 0.000 0.915 102 T CB -0.190 68.688 68.868 0.018 0.000 1.186 102 T HN 0.142 nan 8.240 nan 0.000 0.505 103 F N 2.307 122.083 119.950 -0.290 0.000 2.405 103 F HA 0.677 5.386 4.527 0.304 0.000 0.355 103 F C -1.294 174.273 175.800 -0.388 0.000 1.121 103 F CA -2.250 55.623 58.000 -0.212 0.000 1.112 103 F CB 0.532 39.447 39.000 -0.141 0.000 1.126 103 F HN 0.001 nan 8.300 nan 0.000 0.481 104 F N 5.032 124.579 119.950 -0.672 0.000 2.546 104 F HA 0.573 5.283 4.527 0.304 0.000 0.320 104 F C -0.451 174.942 175.800 -0.679 0.000 1.076 104 F CA -0.843 56.893 58.000 -0.440 0.000 0.928 104 F CB 2.082 41.012 39.000 -0.116 0.000 1.189 104 F HN 0.395 nan 8.300 nan 0.000 0.465 105 K N 1.749 122.049 120.400 -0.167 0.000 2.536 105 K HA 0.715 5.218 4.320 0.305 0.000 0.269 105 K C -2.003 174.541 176.600 -0.094 0.000 0.965 105 K CA -0.909 55.280 56.287 -0.163 0.000 0.860 105 K CB 1.903 34.349 32.500 -0.090 0.000 1.423 105 K HN 0.621 nan 8.250 nan 0.000 0.438 106 L N 1.877 123.027 121.223 -0.122 0.000 2.418 106 L HA 0.428 4.951 4.340 0.305 0.000 0.265 106 L C -1.961 174.816 176.870 -0.154 0.000 1.143 106 L CA -2.128 52.628 54.840 -0.139 0.000 0.809 106 L CB 0.723 42.696 42.059 -0.143 0.000 1.124 106 L HN 0.596 nan 8.230 nan 0.000 0.456 107 P HA 0.294 nan 4.420 nan 0.000 0.276 107 P C -0.217 176.955 177.300 -0.212 0.000 1.235 107 P CA 0.169 63.124 63.100 -0.241 0.000 0.772 107 P CB 1.413 32.928 31.700 -0.307 0.000 0.871 108 G N 0.982 109.672 108.800 -0.183 0.000 2.399 108 G HA2 0.569 4.712 3.960 0.305 0.000 0.256 108 G HA3 0.569 4.712 3.960 0.305 0.000 0.256 108 G C -0.810 174.028 174.900 -0.104 0.000 1.236 108 G CA 0.199 45.211 45.100 -0.147 0.000 0.914 108 G HN 0.791 nan 8.290 nan 0.000 0.482 109 G N -1.135 107.621 108.800 -0.075 0.000 2.341 109 G HA2 0.572 4.715 3.960 0.305 0.000 0.293 109 G HA3 0.572 4.715 3.960 0.305 0.000 0.293 109 G C -0.987 173.893 174.900 -0.033 0.000 1.298 109 G CA 0.221 45.293 45.100 -0.046 0.000 0.868 109 G HN 1.309 nan 8.290 nan 0.000 0.540 110 E N 0.003 120.195 120.200 -0.014 0.000 2.338 110 E HA 0.488 5.021 4.350 0.305 0.000 0.272 110 E C -0.295 176.306 176.600 0.001 0.000 1.029 110 E CA -0.519 55.882 56.400 0.001 0.000 0.872 110 E CB 1.466 31.178 29.700 0.021 0.000 1.015 110 E HN 0.430 nan 8.360 nan 0.000 0.417 111 L N 2.940 124.167 121.223 0.008 0.000 2.371 111 L HA 0.179 4.702 4.340 0.305 0.000 0.272 111 L C 0.396 177.278 176.870 0.020 0.000 1.124 111 L CA -0.450 54.395 54.840 0.009 0.000 0.816 111 L CB 0.397 42.465 42.059 0.016 0.000 1.129 111 L HN 0.587 nan 8.230 nan 0.000 0.448 112 N N 3.164 121.873 118.700 0.015 0.000 2.479 112 N HA 0.139 5.062 4.740 0.305 0.000 0.257 112 N C -2.358 173.168 175.510 0.025 0.000 1.232 112 N CA -1.033 52.029 53.050 0.020 0.000 0.920 112 N CB 0.224 38.719 38.487 0.014 0.000 1.105 112 N HN 0.410 nan 8.380 nan 0.000 0.444 113 P HA -0.026 nan 4.420 nan 0.000 0.262 113 P C 0.824 178.140 177.300 0.028 0.000 1.182 113 P CA 0.594 63.713 63.100 0.031 0.000 0.761 113 P CB 0.609 32.325 31.700 0.027 0.000 0.795 114 G N 2.188 111.008 108.800 0.033 0.000 2.320 114 G HA2 -0.289 3.854 3.960 0.305 0.000 0.242 114 G HA3 -0.289 3.854 3.960 0.305 0.000 0.242 114 G C 0.271 175.188 174.900 0.028 0.000 1.033 114 G CA 0.281 45.399 45.100 0.030 0.000 0.620 114 G HN 0.680 nan 8.290 nan 0.000 0.517 115 E N 1.579 121.794 120.200 0.024 0.000 2.529 115 E HA 0.315 4.848 4.350 0.305 0.000 0.259 115 E C 0.193 176.804 176.600 0.018 0.000 0.966 115 E CA 0.178 56.588 56.400 0.016 0.000 0.937 115 E CB 0.210 29.915 29.700 0.009 0.000 0.923 115 E HN 0.344 nan 8.360 nan 0.000 0.468 116 D N 3.476 123.882 120.400 0.010 0.000 2.424 116 D HA -0.047 4.776 4.640 0.305 0.000 0.244 116 D C 0.590 176.881 176.300 -0.015 0.000 1.134 116 D CA 0.390 54.395 54.000 0.007 0.000 0.881 116 D CB 0.884 41.684 40.800 -0.001 0.000 1.191 116 D HN 0.474 nan 8.370 nan 0.000 0.445 117 E N 1.705 121.905 120.200 0.001 0.000 2.085 117 E HA -0.180 4.353 4.350 0.305 0.000 0.194 117 E C 1.904 178.394 176.600 -0.183 0.000 0.994 117 E CA 1.122 57.511 56.400 -0.018 0.000 0.801 117 E CB 0.084 29.854 29.700 0.116 0.000 0.743 117 E HN 0.373 nan 8.360 nan 0.000 0.453 118 V N 1.409 121.173 119.914 -0.250 0.000 2.379 118 V HA -0.175 4.128 4.120 0.305 0.000 0.245 118 V C 2.171 178.140 176.094 -0.209 0.000 1.044 118 V CA 1.481 63.557 62.300 -0.373 0.000 1.036 118 V CB -0.365 31.273 31.823 -0.309 0.000 0.664 118 V HN 0.174 nan 8.190 nan 0.000 0.453 119 E N 0.809 120.940 120.200 -0.114 0.000 2.106 119 E HA -0.138 4.395 4.350 0.305 0.000 0.192 119 E C 2.344 178.906 176.600 -0.064 0.000 0.984 119 E CA 1.444 57.806 56.400 -0.062 0.000 0.806 119 E CB -0.587 29.095 29.700 -0.030 0.000 0.750 119 E HN 0.607 nan 8.360 nan 0.000 0.458 120 G N 1.432 110.189 108.800 -0.072 0.000 2.418 120 G HA2 -0.230 3.913 3.960 0.305 0.000 0.217 120 G HA3 -0.230 3.913 3.960 0.305 0.000 0.217 120 G C 1.619 176.459 174.900 -0.100 0.000 1.158 120 G CA 0.634 45.696 45.100 -0.064 0.000 0.771 120 G HN 0.203 nan 8.290 nan 0.000 0.545 121 L N 0.705 121.839 121.223 -0.150 0.000 2.017 121 L HA 0.065 4.588 4.340 0.305 0.000 0.208 121 L C 2.727 179.446 176.870 -0.253 0.000 1.073 121 L CA 1.951 56.668 54.840 -0.205 0.000 0.745 121 L CB -0.631 41.270 42.059 -0.263 0.000 0.894 121 L HN 0.146 nan 8.230 nan 0.000 0.432 122 K N -0.860 119.424 120.400 -0.194 0.000 2.063 122 K HA -0.242 4.261 4.320 0.305 0.000 0.208 122 K C 2.284 178.843 176.600 -0.068 0.000 1.048 122 K CA 1.783 57.992 56.287 -0.129 0.000 0.928 122 K CB -0.310 32.229 32.500 0.065 0.000 0.713 122 K HN 0.307 nan 8.250 nan 0.000 0.442 123 R N 1.294 121.769 120.500 -0.043 0.000 2.080 123 R HA -0.143 4.380 4.340 0.305 0.000 0.236 123 R C 2.261 178.527 176.300 -0.056 0.000 1.137 123 R CA 1.437 57.528 56.100 -0.016 0.000 0.943 123 R CB -0.367 29.923 30.300 -0.016 0.000 0.846 123 R HN 0.126 nan 8.270 nan 0.000 0.431 124 L N 0.360 121.517 121.223 -0.111 0.000 2.083 124 L HA -0.218 4.305 4.340 0.305 0.000 0.209 124 L C 2.703 179.451 176.870 -0.205 0.000 1.083 124 L CA 0.978 55.737 54.840 -0.135 0.000 0.752 124 L CB -0.289 41.687 42.059 -0.138 0.000 0.899 124 L HN 0.318 nan 8.230 nan 0.000 0.433 125 M N -0.811 118.581 119.600 -0.346 0.000 2.067 125 M HA -0.173 4.490 4.480 0.305 0.000 0.260 125 M C 2.428 178.608 176.300 -0.200 0.000 1.069 125 M CA 2.029 56.986 55.300 -0.570 0.000 1.117 125 M CB -1.490 30.259 32.600 -1.419 0.000 1.334 125 M HN 0.221 nan 8.290 nan 0.000 0.407 126 T N 0.440 115.034 114.554 0.066 0.000 2.720 126 T HA -0.171 4.362 4.350 0.305 0.000 0.268 126 T C 1.720 176.495 174.700 0.125 0.000 1.037 126 T CA 1.514 63.783 62.100 0.282 0.000 1.144 126 T CB -0.302 68.732 68.868 0.277 0.000 0.864 126 T HN 0.465 nan 8.240 nan 0.000 0.444 127 E N 0.311 120.531 120.200 0.033 0.000 2.118 127 E HA -0.086 4.447 4.350 0.305 0.000 0.195 127 E C 2.021 178.606 176.600 -0.025 0.000 0.992 127 E CA 1.031 57.432 56.400 0.002 0.000 0.804 127 E CB -0.202 29.484 29.700 -0.024 0.000 0.741 127 E HN 0.532 nan 8.360 nan 0.000 0.458 128 I N -0.421 120.107 120.570 -0.070 0.000 2.810 128 I HA -0.087 4.266 4.170 0.305 0.000 0.262 128 I C 1.822 177.898 176.117 -0.069 0.000 1.131 128 I CA 0.658 61.877 61.300 -0.135 0.000 1.453 128 I CB 0.341 38.190 38.000 -0.250 0.000 1.161 128 I HN 0.003 nan 8.210 nan 0.000 0.444 129 L N 0.129 121.364 121.223 0.021 0.000 2.966 129 L HA 0.348 4.871 4.340 0.305 0.000 0.262 129 L C 1.020 178.144 176.870 0.423 0.000 1.165 129 L CA -0.374 54.568 54.840 0.170 0.000 0.978 129 L CB 0.524 42.615 42.059 0.052 0.000 1.337 129 L HN 0.113 nan 8.230 nan 0.000 0.563 130 G N 1.348 110.374 108.800 0.376 0.000 2.398 130 G HA2 0.232 4.375 3.960 0.305 0.000 0.246 130 G HA3 0.232 4.375 3.960 0.305 0.000 0.246 130 G C 0.222 175.241 174.900 0.199 0.000 1.289 130 G CA -0.352 44.960 45.100 0.354 0.000 0.869 130 G HN 0.341 nan 8.290 nan 0.000 0.543 131 R N 2.108 122.679 120.500 0.118 0.000 2.734 131 R HA 0.144 4.667 4.340 0.305 0.000 0.266 131 R C 0.502 176.820 176.300 0.031 0.000 1.044 131 R CA -0.332 55.793 56.100 0.042 0.000 1.128 131 R CB 0.737 31.006 30.300 -0.053 0.000 1.010 131 R HN 0.377 nan 8.270 nan 0.000 0.461 132 Q N 0.841 120.654 119.800 0.022 0.000 2.402 132 Q HA -0.014 4.509 4.340 0.305 0.000 0.206 132 Q C -0.251 175.750 176.000 0.002 0.000 0.919 132 Q CA 0.883 56.698 55.803 0.019 0.000 0.923 132 Q CB 0.042 28.795 28.738 0.024 0.000 1.048 132 Q HN 0.834 nan 8.270 nan 0.000 0.515 133 D N -1.347 119.045 120.400 -0.013 0.000 2.403 133 D HA 0.120 4.943 4.640 0.305 0.000 0.278 133 D C 1.287 177.573 176.300 -0.025 0.000 1.230 133 D CA 0.112 54.099 54.000 -0.021 0.000 1.062 133 D CB -0.276 40.505 40.800 -0.033 0.000 1.119 133 D HN -0.058 nan 8.370 nan 0.000 0.557 134 G N -1.612 107.170 108.800 -0.030 0.000 2.880 134 G HA2 0.166 4.309 3.960 0.305 0.000 0.209 134 G HA3 0.166 4.309 3.960 0.305 0.000 0.209 134 G C 0.161 175.037 174.900 -0.040 0.000 1.157 134 G CA -0.095 44.987 45.100 -0.029 0.000 0.779 134 G HN 0.312 nan 8.290 nan 0.000 0.539 135 V N 2.821 122.702 119.914 -0.055 0.000 2.583 135 V HA 0.326 4.629 4.120 0.305 0.000 0.287 135 V C 0.389 176.432 176.094 -0.084 0.000 1.051 135 V CA -1.223 61.035 62.300 -0.071 0.000 1.010 135 V CB 1.046 32.816 31.823 -0.087 0.000 0.988 135 V HN 0.291 nan 8.190 nan 0.000 0.478 136 L N 2.929 124.100 121.223 -0.087 0.000 2.397 136 L HA 0.624 5.147 4.340 0.305 0.000 0.271 136 L C -0.264 176.507 176.870 -0.165 0.000 1.148 136 L CA -0.515 54.263 54.840 -0.104 0.000 0.825 136 L CB -0.087 41.923 42.059 -0.082 0.000 1.117 136 L HN 0.696 nan 8.230 nan 0.000 0.456 137 Q N 1.556 121.223 119.800 -0.222 0.000 2.381 137 Q HA 0.536 5.059 4.340 0.305 0.000 0.263 137 Q C -0.625 175.067 176.000 -0.514 0.000 1.030 137 Q CA 0.452 56.024 55.803 -0.384 0.000 0.772 137 Q CB 0.866 29.332 28.738 -0.453 0.000 1.232 137 Q HN 0.973 nan 8.270 nan 0.000 0.476 138 D N 2.645 122.803 120.400 -0.403 0.000 2.255 138 D HA 0.374 5.197 4.640 0.305 0.000 0.249 138 D C -1.116 174.948 176.300 -0.393 0.000 1.078 138 D CA -0.388 53.427 54.000 -0.309 0.000 0.896 138 D CB 0.587 41.308 40.800 -0.133 0.000 1.194 138 D HN 0.584 nan 8.370 nan 0.000 0.429 139 W N 1.049 122.358 121.300 0.014 0.000 2.349 139 W HA 0.445 5.289 4.660 0.306 0.000 0.309 139 W C -0.323 176.197 176.519 0.002 0.000 1.083 139 W CA -0.952 56.403 57.345 0.015 0.000 1.224 139 W CB 1.705 31.163 29.460 -0.004 0.000 1.256 139 W HN 0.331 nan 8.180 nan 0.000 0.461 140 V N 5.622 125.678 119.914 0.236 0.000 2.267 140 V HA 0.310 4.613 4.120 0.305 0.000 0.254 140 V C 0.603 176.779 176.094 0.136 0.000 1.144 140 V CA -0.469 61.917 62.300 0.144 0.000 0.992 140 V CB -0.931 30.957 31.823 0.109 0.000 1.199 140 V HN 0.435 nan 8.190 nan 0.000 0.493 141 I N 1.629 122.256 120.570 0.096 0.000 2.371 141 I HA 0.672 5.025 4.170 0.305 0.000 0.282 141 I C 0.334 176.475 176.117 0.041 0.000 1.031 141 I CA -0.303 61.023 61.300 0.044 0.000 1.180 141 I CB 1.055 39.011 38.000 -0.072 0.000 1.336 141 I HN 0.516 nan 8.210 nan 0.000 0.467 142 D N 1.386 121.853 120.400 0.112 0.000 2.602 142 D HA 0.146 4.969 4.640 0.305 0.000 0.284 142 D C -0.302 176.140 176.300 0.236 0.000 1.065 142 D CA 0.830 54.913 54.000 0.138 0.000 0.923 142 D CB 0.909 41.772 40.800 0.104 0.000 1.373 142 D HN 0.686 nan 8.370 nan 0.000 0.492 143 D N 0.950 121.502 120.400 0.253 0.000 2.303 143 D HA 0.127 4.950 4.640 0.305 0.000 0.236 143 D C -0.299 176.155 176.300 0.256 0.000 1.068 143 D CA -0.247 53.915 54.000 0.271 0.000 0.830 143 D CB 2.366 43.350 40.800 0.306 0.000 1.109 143 D HN 0.006 nan 8.370 nan 0.000 0.496 144 C N 4.000 123.371 119.300 0.120 0.000 2.514 144 C HA 0.356 4.999 4.460 0.305 0.000 0.392 144 C C 1.777 176.738 174.990 -0.048 0.000 1.294 144 C CA -0.463 58.425 59.018 -0.216 0.000 1.957 144 C CB -1.376 26.163 27.740 -0.334 0.000 2.541 144 C HN 0.689 nan 8.230 nan 0.000 0.569 145 I N 3.752 124.284 120.570 -0.064 0.000 4.139 145 I HA 0.544 4.897 4.170 0.305 0.000 0.335 145 I C 0.661 176.802 176.117 0.041 0.000 1.327 145 I CA 0.214 61.553 61.300 0.064 0.000 1.112 145 I CB -0.095 38.015 38.000 0.183 0.000 1.058 145 I HN 0.750 nan 8.210 nan 0.000 0.396 146 G N 0.983 109.768 108.800 -0.025 0.000 2.411 146 G HA2 0.328 4.471 3.960 0.305 0.000 0.295 146 G HA3 0.328 4.471 3.960 0.305 0.000 0.295 146 G C -2.235 172.646 174.900 -0.032 0.000 1.542 146 G CA -0.682 44.439 45.100 0.034 0.000 0.814 146 G HN 0.066 nan 8.290 nan 0.000 0.557 147 N N -0.384 118.251 118.700 -0.108 0.000 2.310 147 N HA 0.526 5.449 4.740 0.305 0.000 0.292 147 N C -1.787 173.419 175.510 -0.507 0.000 1.049 147 N CA -0.299 52.570 53.050 -0.301 0.000 0.849 147 N CB 2.378 40.645 38.487 -0.366 0.000 1.532 147 N HN 0.494 nan 8.380 nan 0.000 0.479 148 W N 1.361 122.344 121.300 -0.530 0.000 2.839 148 W HA 0.507 5.343 4.660 0.294 0.000 0.334 148 W C -0.594 175.720 176.519 -0.341 0.000 1.064 148 W CA -0.567 56.601 57.345 -0.295 0.000 1.236 148 W CB 1.429 30.780 29.460 -0.182 0.000 1.405 148 W HN 0.251 nan 8.180 nan 0.000 0.478 149 W N 3.051 124.472 121.300 0.202 0.000 2.606 149 W HA 0.504 5.347 4.660 0.306 0.000 0.332 149 W C -0.072 176.519 176.519 0.121 0.000 1.052 149 W CA -1.271 56.168 57.345 0.157 0.000 1.223 149 W CB 2.065 31.576 29.460 0.085 0.000 1.383 149 W HN 0.083 nan 8.180 nan 0.000 0.524 150 R N 4.818 125.494 120.500 0.294 0.000 2.272 150 R HA 0.216 4.739 4.340 0.305 0.000 0.323 150 R C -1.529 174.826 176.300 0.092 0.000 1.002 150 R CA -1.474 54.720 56.100 0.157 0.000 0.900 150 R CB 1.410 31.778 30.300 0.114 0.000 1.151 150 R HN 0.071 nan 8.270 nan 0.000 0.507 151 P HA -0.042 nan 4.420 nan 0.000 0.223 151 P C -0.829 176.380 177.300 -0.152 0.000 1.151 151 P CA 0.806 63.902 63.100 -0.006 0.000 0.787 151 P CB 0.396 32.134 31.700 0.064 0.000 0.788 152 N N -1.977 116.612 118.700 -0.185 0.000 2.853 152 N HA 0.331 5.254 4.740 0.305 0.000 0.258 152 N C -1.068 174.212 175.510 -0.384 0.000 1.444 152 N CA -0.696 52.151 53.050 -0.338 0.000 0.837 152 N CB 0.424 38.813 38.487 -0.164 0.000 1.489 152 N HN -0.297 nan 8.380 nan 0.000 0.529 153 F N 1.175 121.033 119.950 -0.153 0.000 2.668 153 F HA 0.266 4.976 4.527 0.305 0.000 0.365 153 F C 0.228 175.637 175.800 -0.652 0.000 1.165 153 F CA 0.268 58.157 58.000 -0.183 0.000 1.344 153 F CB -0.838 38.099 39.000 -0.105 0.000 1.658 153 F HN 0.182 nan 8.300 nan 0.000 0.620 154 E N -0.179 119.740 120.200 -0.467 0.000 2.449 154 E HA 0.256 4.789 4.350 0.305 0.000 0.278 154 E C -1.979 174.531 176.600 -0.149 0.000 0.992 154 E CA -1.986 54.049 56.400 -0.609 0.000 0.807 154 E CB 1.801 31.344 29.700 -0.262 0.000 1.350 154 E HN -0.131 nan 8.360 nan 0.000 0.462 155 P HA -0.018 nan 4.420 nan 0.000 0.217 155 P C -2.203 175.128 177.300 0.052 0.000 1.150 155 P CA 0.856 64.070 63.100 0.191 0.000 0.832 155 P CB -0.913 30.876 31.700 0.150 0.000 0.787 156 P HA 0.074 nan 4.420 nan 0.000 0.264 156 P C -0.406 176.709 177.300 -0.309 0.000 1.193 156 P CA 0.844 63.829 63.100 -0.191 0.000 0.763 156 P CB 0.179 31.806 31.700 -0.121 0.000 0.810 157 Q N 1.692 121.228 119.800 -0.440 0.000 2.413 157 Q HA 0.633 5.156 4.340 0.305 0.000 0.276 157 Q C -1.177 174.570 176.000 -0.421 0.000 1.099 157 Q CA -0.572 55.079 55.803 -0.253 0.000 0.814 157 Q CB 1.903 30.670 28.738 0.048 0.000 1.379 157 Q HN 0.395 nan 8.270 nan 0.000 0.436 158 Y N -0.386 120.037 120.300 0.205 0.000 2.562 158 Y HA 0.341 5.072 4.550 0.303 0.000 0.345 158 Y C -2.055 173.473 175.900 -0.620 0.000 1.045 158 Y CA -2.347 55.592 58.100 -0.268 0.000 1.028 158 Y CB 1.474 39.518 38.460 -0.694 0.000 1.297 158 Y HN 0.490 nan 8.280 nan 0.000 0.463 159 P HA 0.041 nan 4.420 nan 0.000 0.259 159 P C -1.401 175.830 177.300 -0.114 0.000 1.480 159 P CA 0.697 63.246 63.100 -0.918 0.000 0.842 159 P CB -0.495 30.632 31.700 -0.955 0.000 1.513 160 Y N -3.046 117.344 120.300 0.149 0.000 2.741 160 Y HA 0.526 5.258 4.550 0.303 0.000 0.339 160 Y C -1.133 174.719 175.900 -0.081 0.000 1.226 160 Y CA -1.980 56.127 58.100 0.011 0.000 1.072 160 Y CB 0.136 38.545 38.460 -0.085 0.000 1.331 160 Y HN -0.346 nan 8.280 nan 0.000 0.453 161 I N 3.065 123.540 120.570 -0.159 0.000 2.321 161 I HA 0.454 4.807 4.170 0.305 0.000 0.291 161 I C -2.380 173.710 176.117 -0.045 0.000 0.998 161 I CA -1.940 59.222 61.300 -0.229 0.000 1.227 161 I CB 1.258 38.932 38.000 -0.542 0.000 1.368 161 I HN 0.368 nan 8.210 nan 0.000 0.466 162 P HA 0.010 nan 4.420 nan 0.000 0.266 162 P C 0.528 177.752 177.300 -0.127 0.000 1.195 162 P CA -0.102 62.975 63.100 -0.037 0.000 0.768 162 P CB 0.845 32.489 31.700 -0.093 0.000 0.838 163 A N 2.798 125.597 122.820 -0.035 0.000 2.178 163 A HA -0.187 4.316 4.320 0.305 0.000 0.218 163 A C 1.487 179.065 177.584 -0.011 0.000 1.157 163 A CA 1.321 53.332 52.037 -0.044 0.000 0.689 163 A CB -1.152 17.829 19.000 -0.031 0.000 0.787 163 A HN 0.780 nan 8.150 nan 0.000 0.465 164 H N -2.041 116.992 119.070 -0.061 0.000 2.586 164 H HA 0.308 5.048 4.556 0.307 0.000 0.273 164 H C -0.118 175.183 175.328 -0.044 0.000 0.997 164 H CA -0.444 55.575 56.048 -0.048 0.000 1.177 164 H CB -0.233 29.504 29.762 -0.041 0.000 1.471 164 H HN 0.247 nan 8.280 nan 0.000 0.538 165 I N 3.155 123.440 120.570 -0.475 0.000 2.331 165 I HA 0.070 4.423 4.170 0.305 0.000 0.292 165 I C 1.265 177.267 176.117 -0.191 0.000 0.998 165 I CA -0.003 61.085 61.300 -0.352 0.000 1.267 165 I CB 1.634 39.402 38.000 -0.386 0.000 1.386 165 I HN 0.224 nan 8.210 nan 0.000 0.476 166 T N 1.829 116.314 114.554 -0.115 0.000 2.959 166 T HA 0.251 4.784 4.350 0.305 0.000 0.254 166 T C 0.642 175.323 174.700 -0.032 0.000 1.003 166 T CA -0.068 61.988 62.100 -0.073 0.000 0.950 166 T CB 0.239 69.085 68.868 -0.037 0.000 1.090 166 T HN 0.443 nan 8.240 nan 0.000 0.503 167 K N 2.589 122.983 120.400 -0.010 0.000 2.687 167 K HA 0.442 4.945 4.320 0.305 0.000 0.197 167 K C -3.046 173.580 176.600 0.043 0.000 1.049 167 K CA -1.778 54.556 56.287 0.078 0.000 1.030 167 K CB 1.756 34.362 32.500 0.177 0.000 1.261 167 K HN 0.179 nan 8.250 nan 0.000 0.565 168 P HA 0.008 nan 4.420 nan 0.000 0.269 168 P C 0.271 177.620 177.300 0.081 0.000 1.215 168 P CA -0.287 62.853 63.100 0.066 0.000 0.780 168 P CB 0.830 32.659 31.700 0.215 0.000 0.898 169 K N 0.519 120.880 120.400 -0.065 0.000 2.308 169 K HA 0.122 4.625 4.320 0.305 0.000 0.197 169 K C 0.520 177.191 176.600 0.118 0.000 1.049 169 K CA 0.814 56.992 56.287 -0.181 0.000 0.991 169 K CB 0.562 32.654 32.500 -0.681 0.000 0.836 169 K HN 0.547 nan 8.250 nan 0.000 0.500 170 E N 0.316 120.613 120.200 0.161 0.000 2.343 170 E HA 0.136 4.669 4.350 0.305 0.000 0.278 170 E C -1.625 175.110 176.600 0.225 0.000 0.910 170 E CA -0.448 56.066 56.400 0.191 0.000 0.757 170 E CB 1.654 31.438 29.700 0.140 0.000 1.218 170 E HN 0.136 nan 8.360 nan 0.000 0.435 171 H N 4.835 123.932 119.070 0.044 0.000 2.708 171 H HA 0.333 5.058 4.556 0.281 0.000 0.320 171 H C -1.204 174.015 175.328 -0.182 0.000 0.991 171 H CA -0.683 55.254 56.048 -0.185 0.000 1.243 171 H CB 1.240 30.947 29.762 -0.091 0.000 1.446 171 H HN 0.351 nan 8.280 nan 0.000 0.502 172 K N 4.526 124.651 120.400 -0.458 0.000 2.098 172 K HA 0.305 4.808 4.320 0.305 0.000 0.261 172 K C -1.033 175.239 176.600 -0.547 0.000 0.987 172 K CA -0.701 55.357 56.287 -0.382 0.000 0.916 172 K CB 1.117 33.521 32.500 -0.160 0.000 1.039 172 K HN 0.574 nan 8.250 nan 0.000 0.455 173 K N 3.299 123.485 120.400 -0.356 0.000 2.513 173 K HA 0.344 4.847 4.320 0.305 0.000 0.251 173 K C -1.799 174.685 176.600 -0.194 0.000 0.939 173 K CA -0.721 55.381 56.287 -0.308 0.000 0.793 173 K CB 1.057 33.392 32.500 -0.275 0.000 1.241 173 K HN 0.294 nan 8.250 nan 0.000 0.431 174 L N 4.637 125.699 121.223 -0.269 0.000 2.322 174 L HA 0.556 5.079 4.340 0.305 0.000 0.281 174 L C -1.138 175.519 176.870 -0.355 0.000 1.014 174 L CA -0.105 54.629 54.840 -0.177 0.000 0.815 174 L CB 0.983 42.998 42.059 -0.073 0.000 1.247 174 L HN 0.503 nan 8.230 nan 0.000 0.421 175 F N 2.813 122.750 119.950 -0.022 0.000 2.532 175 F HA 0.504 5.065 4.527 0.057 0.000 0.321 175 F C -0.048 175.741 175.800 -0.018 0.000 1.089 175 F CA -0.712 57.286 58.000 -0.004 0.000 0.926 175 F CB 1.792 40.779 39.000 -0.022 0.000 1.168 175 F HN 0.210 nan 8.300 nan 0.000 0.459 176 L N 3.986 125.310 121.223 0.168 0.000 2.319 176 L HA 0.492 5.015 4.340 0.305 0.000 0.280 176 L C -0.984 175.922 176.870 0.059 0.000 1.099 176 L CA -0.483 54.382 54.840 0.042 0.000 0.828 176 L CB 0.630 42.616 42.059 -0.123 0.000 1.150 176 L HN 0.360 nan 8.230 nan 0.000 0.442 177 V N 5.470 125.404 119.914 0.033 0.000 2.350 177 V HA 0.232 4.535 4.120 0.305 0.000 0.276 177 V C 0.000 176.144 176.094 0.084 0.000 1.028 177 V CA -0.566 61.776 62.300 0.069 0.000 0.860 177 V CB 1.295 33.148 31.823 0.050 0.000 0.990 177 V HN 0.734 nan 8.190 nan 0.000 0.453 178 Q N 4.737 124.601 119.800 0.107 0.000 2.323 178 Q HA 0.445 4.968 4.340 0.305 0.000 0.257 178 Q C -0.772 175.337 176.000 0.182 0.000 1.022 178 Q CA -0.198 55.678 55.803 0.121 0.000 0.919 178 Q CB 1.173 29.970 28.738 0.098 0.000 1.220 178 Q HN 0.618 nan 8.270 nan 0.000 0.427 179 L N 2.183 123.532 121.223 0.211 0.000 2.371 179 L HA 0.258 4.781 4.340 0.305 0.000 0.272 179 L C 0.941 177.994 176.870 0.305 0.000 1.124 179 L CA -0.363 54.636 54.840 0.265 0.000 0.816 179 L CB 0.448 42.636 42.059 0.216 0.000 1.129 179 L HN 0.633 nan 8.230 nan 0.000 0.448 180 Q N 1.306 121.229 119.800 0.205 0.000 2.397 180 Q HA 0.069 4.592 4.340 0.305 0.000 0.193 180 Q C 1.060 176.969 176.000 -0.152 0.000 1.083 180 Q CA 0.454 56.295 55.803 0.064 0.000 1.108 180 Q CB 0.084 28.803 28.738 -0.032 0.000 1.172 180 Q HN 0.795 nan 8.270 nan 0.000 0.617 181 E N -0.427 119.452 120.200 -0.536 0.000 2.085 181 E HA -0.116 4.417 4.350 0.305 0.000 0.194 181 E C -0.306 175.821 176.600 -0.787 0.000 0.994 181 E CA 1.407 57.124 56.400 -1.138 0.000 0.801 181 E CB 0.148 29.397 29.700 -0.752 0.000 0.743 181 E HN 0.477 nan 8.360 nan 0.000 0.453 182 K N -1.071 119.039 120.400 -0.484 0.000 2.498 182 K HA 0.645 5.148 4.320 0.305 0.000 0.254 182 K C -1.659 174.767 176.600 -0.290 0.000 0.933 182 K CA -0.512 55.492 56.287 -0.471 0.000 0.806 182 K CB 2.375 34.648 32.500 -0.379 0.000 1.301 182 K HN 0.042 nan 8.250 nan 0.000 0.432 183 A N 0.968 123.627 122.820 -0.268 0.000 2.589 183 A HA 0.812 5.315 4.320 0.305 0.000 0.296 183 A C -1.600 175.580 177.584 -0.673 0.000 1.062 183 A CA -0.713 51.081 52.037 -0.405 0.000 0.686 183 A CB 1.256 20.030 19.000 -0.376 0.000 1.282 183 A HN 0.592 nan 8.150 nan 0.000 0.404 184 L N 0.833 121.613 121.223 -0.740 0.000 2.322 184 L HA 0.972 5.495 4.340 0.305 0.000 0.281 184 L C -0.968 175.477 176.870 -0.710 0.000 1.014 184 L CA -0.624 53.843 54.840 -0.621 0.000 0.815 184 L CB 0.211 42.076 42.059 -0.323 0.000 1.247 184 L HN 0.681 nan 8.230 nan 0.000 0.421 185 F N 1.735 121.669 119.950 -0.026 0.000 2.579 185 F HA 0.873 5.583 4.527 0.305 0.000 0.324 185 F C 0.463 176.349 175.800 0.144 0.000 1.058 185 F CA -1.299 56.773 58.000 0.120 0.000 0.944 185 F CB 2.246 41.423 39.000 0.294 0.000 1.245 185 F HN 0.771 nan 8.300 nan 0.000 0.477 186 A N 1.532 124.558 122.820 0.345 0.000 2.310 186 A HA 0.721 5.224 4.320 0.305 0.000 0.304 186 A C -1.439 176.248 177.584 0.172 0.000 1.231 186 A CA -0.650 51.514 52.037 0.212 0.000 0.799 186 A CB 0.585 19.666 19.000 0.134 0.000 1.162 186 A HN 0.518 nan 8.150 nan 0.000 0.486 187 V N 4.583 124.588 119.914 0.151 0.000 2.383 187 V HA 0.302 4.605 4.120 0.305 0.000 0.275 187 V C -2.247 173.886 176.094 0.064 0.000 1.036 187 V CA -1.709 60.637 62.300 0.077 0.000 0.889 187 V CB 1.211 33.072 31.823 0.064 0.000 0.985 187 V HN 0.739 nan 8.190 nan 0.000 0.459 188 P HA 0.121 nan 4.420 nan 0.000 0.265 188 P C 0.712 178.061 177.300 0.082 0.000 1.193 188 P CA -0.050 63.087 63.100 0.062 0.000 0.765 188 P CB 0.563 32.316 31.700 0.088 0.000 0.823 189 K N 2.495 122.912 120.400 0.029 0.000 2.113 189 K HA -0.218 4.285 4.320 0.305 0.000 0.208 189 K C 1.626 178.228 176.600 0.003 0.000 1.047 189 K CA 1.803 58.102 56.287 0.020 0.000 0.928 189 K CB -0.386 32.121 32.500 0.011 0.000 0.716 189 K HN 0.579 nan 8.250 nan 0.000 0.446 190 N N 0.516 119.189 118.700 -0.045 0.000 2.120 190 N HA -0.185 4.738 4.740 0.305 0.000 0.188 190 N C 0.665 176.087 175.510 -0.148 0.000 1.024 190 N CA 1.280 54.258 53.050 -0.120 0.000 0.852 190 N CB -0.812 37.527 38.487 -0.247 0.000 1.003 190 N HN 0.147 nan 8.380 nan 0.000 0.424 191 Y N 0.888 121.143 120.300 -0.074 0.000 2.281 191 Y HA 0.484 5.218 4.550 0.307 0.000 0.337 191 Y C 1.283 177.144 175.900 -0.065 0.000 1.304 191 Y CA 0.110 58.168 58.100 -0.069 0.000 1.465 191 Y CB 0.478 38.893 38.460 -0.075 0.000 1.350 191 Y HN 0.253 nan 8.280 nan 0.000 0.575 192 K N 1.055 121.522 120.400 0.111 0.000 2.469 192 K HA 0.728 5.231 4.320 0.305 0.000 0.254 192 K C -2.065 174.525 176.600 -0.016 0.000 0.939 192 K CA -0.900 55.401 56.287 0.023 0.000 0.812 192 K CB 1.600 34.096 32.500 -0.007 0.000 1.301 192 K HN 0.643 nan 8.250 nan 0.000 0.433 193 L N 1.842 123.004 121.223 -0.102 0.000 2.296 193 L HA 0.758 5.281 4.340 0.305 0.000 0.286 193 L C -0.309 176.452 176.870 -0.182 0.000 1.023 193 L CA -0.646 54.072 54.840 -0.204 0.000 0.812 193 L CB 1.817 43.611 42.059 -0.442 0.000 1.223 193 L HN 0.690 nan 8.230 nan 0.000 0.421 194 V N 2.108 121.963 119.914 -0.097 0.000 2.735 194 V HA 0.915 5.218 4.120 0.305 0.000 0.310 194 V C -0.160 175.902 176.094 -0.054 0.000 1.061 194 V CA -0.743 61.539 62.300 -0.030 0.000 0.913 194 V CB 1.547 33.441 31.823 0.117 0.000 1.005 194 V HN 0.874 nan 8.190 nan 0.000 0.428 195 A N 3.344 126.148 122.820 -0.027 0.000 2.294 195 A HA 0.846 5.349 4.320 0.305 0.000 0.316 195 A C 0.486 178.098 177.584 0.046 0.000 1.359 195 A CA 0.060 52.107 52.037 0.017 0.000 0.956 195 A CB -0.004 19.020 19.000 0.039 0.000 1.155 195 A HN 2.034 nan 8.150 nan 0.000 0.544 196 A N 5.880 128.631 122.820 -0.115 0.000 2.269 196 A HA 0.675 5.178 4.320 0.305 0.000 0.302 196 A C -2.344 174.927 177.584 -0.521 0.000 1.266 196 A CA -1.636 50.219 52.037 -0.305 0.000 0.894 196 A CB -0.054 18.659 19.000 -0.478 0.000 1.147 196 A HN 0.614 nan 8.150 nan 0.000 0.537 197 P HA 0.057 nan 4.420 nan 0.000 0.269 197 P C 0.972 177.724 177.300 -0.913 0.000 1.215 197 P CA -0.248 62.066 63.100 -1.310 0.000 0.780 197 P CB 0.772 31.543 31.700 -1.549 0.000 0.898 198 L N 1.342 122.138 121.223 -0.712 0.000 2.042 198 L HA -0.203 4.320 4.340 0.305 0.000 0.210 198 L C 2.471 179.193 176.870 -0.246 0.000 1.076 198 L CA 1.867 56.483 54.840 -0.373 0.000 0.749 198 L CB -0.953 40.990 42.059 -0.192 0.000 0.893 198 L HN 0.380 nan 8.230 nan 0.000 0.432 199 F N -0.109 119.782 119.950 -0.098 0.000 2.365 199 F HA -0.099 4.612 4.527 0.307 0.000 0.300 199 F C 2.270 178.074 175.800 0.006 0.000 1.090 199 F CA 0.937 58.926 58.000 -0.018 0.000 1.408 199 F CB -0.885 38.097 39.000 -0.030 0.000 1.060 199 F HN -0.023 nan 8.300 nan 0.000 0.534 200 E N 1.262 121.401 120.200 -0.101 0.000 2.152 200 E HA -0.049 4.484 4.350 0.305 0.000 0.192 200 E C 1.945 178.498 176.600 -0.079 0.000 0.983 200 E CA 1.188 57.580 56.400 -0.014 0.000 0.818 200 E CB -0.382 29.198 29.700 -0.199 0.000 0.758 200 E HN 0.553 nan 8.360 nan 0.000 0.467 201 L N -0.553 120.522 121.223 -0.246 0.000 2.162 201 L HA 0.010 4.533 4.340 0.305 0.000 0.205 201 L C 0.753 177.609 176.870 -0.024 0.000 1.086 201 L CA 0.060 54.734 54.840 -0.276 0.000 0.778 201 L CB -0.419 41.415 42.059 -0.375 0.000 0.928 201 L HN 0.167 nan 8.230 nan 0.000 0.446 202 Y N 2.561 122.828 120.300 -0.055 0.000 2.721 202 Y HA -0.133 4.599 4.550 0.303 0.000 0.329 202 Y C 0.779 176.703 175.900 0.041 0.000 1.211 202 Y CA 0.157 58.263 58.100 0.009 0.000 1.512 202 Y CB -0.109 38.375 38.460 0.040 0.000 1.249 202 Y HN 0.184 nan 8.280 nan 0.000 0.549 203 D N 3.505 123.546 120.400 -0.598 0.000 2.751 203 D HA -0.288 4.535 4.640 0.305 0.000 0.233 203 D C -0.934 175.280 176.300 -0.143 0.000 1.149 203 D CA 1.350 55.079 54.000 -0.452 0.000 0.682 203 D CB -1.372 39.077 40.800 -0.584 0.000 1.068 203 D HN 0.629 nan 8.370 nan 0.000 0.429 204 N N -1.148 117.517 118.700 -0.057 0.000 2.642 204 N HA 0.513 5.436 4.740 0.305 0.000 0.308 204 N C 1.016 176.556 175.510 0.050 0.000 1.914 204 N CA 0.355 53.425 53.050 0.033 0.000 0.893 204 N CB 0.114 38.675 38.487 0.122 0.000 1.322 204 N HN 0.161 nan 8.380 nan 0.000 0.490 205 A N 0.763 123.587 122.820 0.007 0.000 1.908 205 A HA -0.013 4.490 4.320 0.305 0.000 0.218 205 A C -0.443 177.141 177.584 0.001 0.000 1.181 205 A CA 1.329 53.371 52.037 0.007 0.000 0.627 205 A CB -1.159 17.842 19.000 0.002 0.000 0.818 205 A HN 0.375 nan 8.150 nan 0.000 0.445 206 P HA -0.103 nan 4.420 nan 0.000 0.219 206 P C 1.603 178.869 177.300 -0.057 0.000 1.146 206 P CA 1.709 64.799 63.100 -0.016 0.000 0.808 206 P CB -0.278 31.417 31.700 -0.009 0.000 0.779 207 G N -2.186 106.559 108.800 -0.091 0.000 2.395 207 G HA2 -0.172 3.971 3.960 0.305 0.000 0.214 207 G HA3 -0.172 3.971 3.960 0.305 0.000 0.214 207 G C 0.744 175.328 174.900 -0.527 0.000 1.177 207 G CA 0.565 45.477 45.100 -0.314 0.000 0.794 207 G HN 0.262 nan 8.290 nan 0.000 0.532 208 Y N -0.147 120.094 120.300 -0.097 0.000 2.471 208 Y HA 0.441 5.174 4.550 0.305 0.000 0.249 208 Y C 1.286 177.107 175.900 -0.132 0.000 1.116 208 Y CA -0.182 57.830 58.100 -0.147 0.000 1.240 208 Y CB 1.055 39.365 38.460 -0.250 0.000 1.251 208 Y HN 0.481 nan 8.280 nan 0.000 0.527 209 G N 1.240 110.046 108.800 0.010 0.000 2.707 209 G HA2 -0.174 3.969 3.960 0.305 0.000 0.686 209 G HA3 -0.174 3.969 3.960 0.305 0.000 0.686 209 G C -2.123 172.729 174.900 -0.079 0.000 1.315 209 G CA -0.524 44.551 45.100 -0.041 0.000 0.832 209 G HN -0.044 nan 8.290 nan 0.000 0.573 210 P HA -0.039 nan 4.420 nan 0.000 0.217 210 P C 2.036 179.165 177.300 -0.284 0.000 1.150 210 P CA 1.599 64.629 63.100 -0.117 0.000 0.832 210 P CB 0.150 31.808 31.700 -0.070 0.000 0.787 211 I N -0.588 119.639 120.570 -0.571 0.000 2.141 211 I HA -0.164 4.189 4.170 0.305 0.000 0.236 211 I C 2.719 178.608 176.117 -0.379 0.000 1.071 211 I CA 1.131 61.927 61.300 -0.840 0.000 1.345 211 I CB -0.687 36.672 38.000 -1.068 0.000 1.066 211 I HN -0.231 nan 8.210 nan 0.000 0.406 212 I N 0.945 121.344 120.570 -0.285 0.000 2.208 212 I HA -0.299 4.054 4.170 0.305 0.000 0.245 212 I C 2.693 178.711 176.117 -0.165 0.000 1.097 212 I CA 1.865 63.042 61.300 -0.205 0.000 1.363 212 I CB -0.430 37.464 38.000 -0.177 0.000 1.051 212 I HN 0.333 nan 8.210 nan 0.000 0.413 213 S N -0.257 115.378 115.700 -0.108 0.000 2.481 213 S HA -0.102 4.551 4.470 0.305 0.000 0.231 213 S C 1.831 176.414 174.600 -0.029 0.000 0.996 213 S CA 0.884 59.044 58.200 -0.067 0.000 0.942 213 S CB -0.485 62.706 63.200 -0.015 0.000 0.768 213 S HN 0.522 nan 8.310 nan 0.000 0.520 214 S N 0.486 116.185 115.700 -0.000 0.000 2.577 214 S HA 0.327 4.980 4.470 0.305 0.000 0.219 214 S C 1.414 176.083 174.600 0.115 0.000 0.962 214 S CA -0.388 57.870 58.200 0.097 0.000 0.921 214 S CB -0.586 62.744 63.200 0.218 0.000 0.789 214 S HN 0.490 nan 8.310 nan 0.000 0.497 215 L N 1.092 122.342 121.223 0.044 0.000 2.046 215 L HA 0.043 4.566 4.340 0.305 0.000 0.208 215 L C -0.686 176.243 176.870 0.098 0.000 1.077 215 L CA 1.143 56.014 54.840 0.052 0.000 0.747 215 L CB -1.468 40.573 42.059 -0.030 0.000 0.896 215 L HN 0.266 nan 8.230 nan 0.000 0.432 216 P HA -0.206 nan 4.420 nan 0.000 0.216 216 P C 1.351 178.744 177.300 0.157 0.000 1.153 216 P CA 1.282 64.459 63.100 0.127 0.000 0.858 216 P CB 0.073 31.874 31.700 0.167 0.000 0.789 217 Q N -0.631 119.280 119.800 0.185 0.000 2.020 217 Q HA -0.129 4.394 4.340 0.305 0.000 0.202 217 Q C 2.590 178.666 176.000 0.126 0.000 0.982 217 Q CA 2.133 58.032 55.803 0.160 0.000 0.838 217 Q CB -1.873 26.972 28.738 0.179 0.000 0.899 217 Q HN 0.173 nan 8.270 nan 0.000 0.423 218 L N -0.070 121.236 121.223 0.139 0.000 2.129 218 L HA -0.087 4.436 4.340 0.305 0.000 0.212 218 L C 2.247 179.206 176.870 0.149 0.000 1.087 218 L CA 1.964 56.880 54.840 0.125 0.000 0.757 218 L CB -1.529 40.624 42.059 0.157 0.000 0.896 218 L HN 0.348 nan 8.230 nan 0.000 0.434 219 L N 0.273 121.631 121.223 0.226 0.000 2.554 219 L HA -0.052 4.471 4.340 0.305 0.000 0.226 219 L C 2.852 179.947 176.870 0.374 0.000 1.137 219 L CA 0.989 56.073 54.840 0.407 0.000 0.863 219 L CB -0.309 41.987 42.059 0.394 0.000 0.985 219 L HN 0.683 nan 8.230 nan 0.000 0.451 220 S N 0.186 115.990 115.700 0.174 0.000 2.489 220 S HA -0.142 4.511 4.470 0.305 0.000 0.228 220 S C 2.005 176.588 174.600 -0.028 0.000 0.995 220 S CA 0.235 58.505 58.200 0.118 0.000 0.934 220 S CB -0.258 62.990 63.200 0.080 0.000 0.771 220 S HN 0.562 nan 8.310 nan 0.000 0.522 221 R N 0.057 120.444 120.500 -0.188 0.000 2.148 221 R HA 0.090 4.613 4.340 0.305 0.000 0.227 221 R C -0.244 175.797 176.300 -0.432 0.000 1.103 221 R CA 0.394 56.286 56.100 -0.346 0.000 0.983 221 R CB -0.715 29.299 30.300 -0.477 0.000 0.874 221 R HN 0.396 nan 8.270 nan 0.000 0.451 222 F N 2.233 122.022 119.950 -0.267 0.000 2.429 222 F HA 0.137 4.840 4.527 0.293 0.000 0.348 222 F C 0.770 176.159 175.800 -0.685 0.000 1.109 222 F CA -0.907 56.774 58.000 -0.532 0.000 1.232 222 F CB 0.457 38.961 39.000 -0.827 0.000 1.157 222 F HN 0.053 nan 8.300 nan 0.000 0.564 223 N N 3.510 122.008 118.700 -0.338 0.000 2.500 223 N HA 0.205 5.128 4.740 0.305 0.000 0.236 223 N C -1.482 173.821 175.510 -0.345 0.000 1.022 223 N CA -0.370 52.514 53.050 -0.278 0.000 0.935 223 N CB 0.234 38.643 38.487 -0.130 0.000 1.147 223 N HN 0.255 nan 8.380 nan 0.000 0.512 224 F N 3.045 122.910 119.950 -0.141 0.000 2.410 224 F HA 0.379 5.087 4.527 0.303 0.000 0.348 224 F C 0.536 175.969 175.800 -0.611 0.000 1.106 224 F CA -0.580 57.184 58.000 -0.393 0.000 1.163 224 F CB 0.704 39.381 39.000 -0.539 0.000 1.129 224 F HN 0.305 nan 8.300 nan 0.000 0.516 225 I N 3.930 124.285 120.570 -0.357 0.000 2.321 225 I HA 0.167 4.520 4.170 0.305 0.000 0.291 225 I C -0.868 174.916 176.117 -0.555 0.000 0.998 225 I CA -0.597 60.475 61.300 -0.380 0.000 1.227 225 I CB 0.432 38.316 38.000 -0.194 0.000 1.368 225 I HN 0.330 nan 8.210 nan 0.000 0.466 226 Y N 5.474 125.627 120.300 -0.245 0.000 2.691 226 Y HA 0.307 5.041 4.550 0.306 0.000 0.338 226 Y C 0.538 176.256 175.900 -0.303 0.000 1.148 226 Y CA -0.714 57.046 58.100 -0.567 0.000 1.430 226 Y CB -0.565 37.462 38.460 -0.721 0.000 1.303 226 Y HN 0.460 nan 8.280 nan 0.000 0.499 227 N N 3.792 122.417 118.700 -0.126 0.000 2.518 227 N HA 0.235 5.158 4.740 0.305 0.000 0.266 227 N C -0.295 175.362 175.510 0.245 0.000 1.196 227 N CA -0.107 52.964 53.050 0.035 0.000 0.947 227 N CB 1.398 39.843 38.487 -0.070 0.000 1.098 227 N HN 0.483 nan 8.380 nan 0.000 0.450 228 L N 0.939 122.282 121.223 0.199 0.000 2.400 228 L HA 0.359 4.882 4.340 0.305 0.000 0.264 228 L C 1.362 178.324 176.870 0.152 0.000 1.061 228 L CA -0.840 54.115 54.840 0.193 0.000 0.799 228 L CB 0.237 42.391 42.059 0.158 0.000 1.240 228 L HN 0.544 nan 8.230 nan 0.000 0.461 229 E N -0.657 119.599 120.200 0.093 0.000 2.391 229 E HA 0.397 4.930 4.350 0.305 0.000 0.255 229 E C -0.341 176.303 176.600 0.074 0.000 1.187 229 E CA 0.113 56.513 56.400 0.000 0.000 0.941 229 E CB 0.111 29.731 29.700 -0.133 0.000 1.010 229 E HN 0.824 nan 8.360 nan 0.000 0.458 230 H N 0.000 119.069 119.070 -0.002 0.000 2.539 230 H HA 0.000 4.739 4.556 0.305 0.000 0.296 230 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 230 H CB 0.000 29.764 29.762 0.003 0.000 1.292 230 H HN 0.000 nan 8.280 nan 0.000 0.496