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 2vss_1_E DATA FIRST_RESID 4 DATA SEQUENCE YEGRWKTVKV EIEDGIAFVI LNRPEKRNAM SPTLNREMID VLETLEQDPA DATA SEQUENCE AGVLVLTGAG EAWTAGMDLK EYFXXXXXXP EILQEKIRRE ASQWQWKLLR DATA SEQUENCE MYAKPTIAMV NGWCFGGGFS PLVACDLAIC ADEATFGLSE INYGIPPGNL DATA SEQUENCE VSKAMADTVG HRQSLYYIMT GKTFGGQKAA EMGLVNESVP LAQLREVTIE DATA SEQUENCE LARNLLEKNP VVLRAAKHGF KRCRELTWEQ NEDYLYAKLD QSRLLDT 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.881 175.900 -0.031 0.000 1.272 4 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 4 Y CB 0.000 38.541 38.460 0.136 0.000 1.050 5 E N 1.456 121.700 120.200 0.073 0.000 2.868 5 E HA 0.332 4.680 4.350 -0.004 0.000 0.246 5 E C 1.459 178.051 176.600 -0.014 0.000 0.962 5 E CA 1.125 57.545 56.400 0.035 0.000 0.955 5 E CB -0.926 28.779 29.700 0.009 0.000 0.903 5 E HN 1.188 nan 8.360 nan 0.000 0.524 6 G N 2.205 111.007 108.800 0.003 0.000 2.143 6 G HA2 -0.362 3.596 3.960 -0.004 0.000 0.248 6 G HA3 -0.362 3.596 3.960 -0.004 0.000 0.248 6 G C 1.121 175.964 174.900 -0.094 0.000 0.991 6 G CA 0.919 46.002 45.100 -0.027 0.000 0.689 6 G HN 0.975 nan 8.290 nan 0.000 0.522 7 R N -1.173 119.222 120.500 -0.176 0.000 2.173 7 R HA 0.195 4.533 4.340 -0.004 0.000 0.208 7 R C 0.434 176.373 176.300 -0.602 0.000 1.035 7 R CA 0.571 56.392 56.100 -0.466 0.000 1.004 7 R CB 0.111 29.972 30.300 -0.732 0.000 0.917 7 R HN 0.363 nan 8.270 nan 0.000 0.462 8 W N -0.099 121.197 121.300 -0.008 0.000 2.785 8 W HA 0.321 4.979 4.660 -0.004 0.000 0.333 8 W C 0.675 177.168 176.519 -0.044 0.000 1.062 8 W CA -0.741 56.581 57.345 -0.039 0.000 1.233 8 W CB 1.622 31.038 29.460 -0.073 0.000 1.413 8 W HN -0.023 nan 8.180 nan 0.000 0.489 9 K N -0.002 120.490 120.400 0.153 0.000 2.097 9 K HA -0.138 4.180 4.320 -0.004 0.000 0.206 9 K C 1.489 178.121 176.600 0.053 0.000 1.049 9 K CA 2.337 58.667 56.287 0.073 0.000 0.933 9 K CB -0.841 31.686 32.500 0.045 0.000 0.717 9 K HN 0.541 nan 8.250 nan 0.000 0.442 10 T N -3.540 111.040 114.554 0.043 0.000 3.044 10 T HA 0.470 4.818 4.350 -0.004 0.000 0.260 10 T C 0.060 174.717 174.700 -0.072 0.000 1.019 10 T CA 0.136 62.220 62.100 -0.027 0.000 0.921 10 T CB 0.191 69.018 68.868 -0.069 0.000 1.053 10 T HN 0.069 nan 8.240 nan 0.000 0.533 11 V N 0.617 120.517 119.914 -0.022 0.000 2.971 11 V HA 0.531 4.649 4.120 -0.004 0.000 0.309 11 V C -1.056 175.068 176.094 0.049 0.000 1.130 11 V CA -1.204 61.039 62.300 -0.095 0.000 0.964 11 V CB 2.618 34.244 31.823 -0.329 0.000 1.029 11 V HN 0.186 nan 8.190 nan 0.000 0.427 12 K N 1.855 122.266 120.400 0.019 0.000 2.259 12 K HA 0.838 5.155 4.320 -0.004 0.000 0.252 12 K C -1.536 175.109 176.600 0.075 0.000 0.936 12 K CA -0.785 55.565 56.287 0.106 0.000 0.810 12 K CB 2.625 35.170 32.500 0.076 0.000 1.143 12 K HN 0.416 nan 8.250 nan 0.000 0.427 13 V N 2.566 122.574 119.914 0.155 0.000 2.448 13 V HA 0.281 4.399 4.120 -0.004 0.000 0.295 13 V C -0.792 175.413 176.094 0.185 0.000 1.025 13 V CA -0.747 61.610 62.300 0.095 0.000 0.859 13 V CB 1.556 33.338 31.823 -0.068 0.000 0.988 13 V HN 0.752 nan 8.190 nan 0.000 0.431 14 E N 5.206 125.521 120.200 0.192 0.000 2.216 14 E HA 0.532 4.880 4.350 -0.004 0.000 0.260 14 E C -1.190 175.568 176.600 0.262 0.000 0.880 14 E CA -0.462 56.063 56.400 0.208 0.000 0.765 14 E CB 2.484 32.263 29.700 0.132 0.000 1.174 14 E HN 0.563 nan 8.360 nan 0.000 0.417 15 I N 3.364 124.081 120.570 0.244 0.000 2.315 15 I HA 0.157 4.324 4.170 -0.004 0.000 0.291 15 I C 0.133 176.367 176.117 0.196 0.000 1.006 15 I CA -0.412 61.024 61.300 0.228 0.000 1.265 15 I CB 0.853 38.984 38.000 0.218 0.000 1.387 15 I HN 0.502 nan 8.210 nan 0.000 0.475 16 E N 5.934 126.268 120.200 0.223 0.000 2.216 16 E HA 0.243 4.591 4.350 -0.004 0.000 0.260 16 E C -1.029 175.655 176.600 0.141 0.000 0.880 16 E CA -0.765 55.737 56.400 0.169 0.000 0.765 16 E CB 1.274 31.078 29.700 0.173 0.000 1.174 16 E HN 0.568 nan 8.360 nan 0.000 0.417 17 D N 3.194 123.653 120.400 0.098 0.000 2.704 17 D HA -0.257 4.381 4.640 -0.004 0.000 0.232 17 D C 0.883 177.225 176.300 0.070 0.000 1.183 17 D CA 1.524 55.569 54.000 0.075 0.000 0.647 17 D CB -1.131 39.710 40.800 0.068 0.000 1.013 17 D HN 1.120 nan 8.370 nan 0.000 0.415 18 G N -0.549 108.295 108.800 0.073 0.000 2.241 18 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.244 18 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.244 18 G C 0.396 175.322 174.900 0.044 0.000 0.998 18 G CA 0.154 45.288 45.100 0.057 0.000 0.621 18 G HN 0.523 nan 8.290 nan 0.000 0.519 19 I N 2.105 122.705 120.570 0.050 0.000 2.291 19 I HA 0.558 4.726 4.170 -0.004 0.000 0.290 19 I C 0.803 176.917 176.117 -0.004 0.000 1.050 19 I CA -0.302 60.980 61.300 -0.030 0.000 1.245 19 I CB 1.585 39.553 38.000 -0.055 0.000 1.405 19 I HN 0.263 nan 8.210 nan 0.000 0.478 20 A N 7.619 130.408 122.820 -0.051 0.000 2.437 20 A HA 0.443 4.761 4.320 -0.004 0.000 0.303 20 A C -0.468 177.044 177.584 -0.121 0.000 1.324 20 A CA -0.203 51.829 52.037 -0.008 0.000 0.983 20 A CB -0.508 18.489 19.000 -0.004 0.000 1.142 20 A HN 0.551 nan 8.150 nan 0.000 0.541 21 F N 2.331 122.295 119.950 0.023 0.000 2.471 21 F HA 0.300 4.824 4.527 -0.004 0.000 0.365 21 F C 0.404 176.189 175.800 -0.024 0.000 1.095 21 F CA 0.312 58.319 58.000 0.011 0.000 1.174 21 F CB 1.271 40.285 39.000 0.024 0.000 1.105 21 F HN 0.260 nan 8.300 nan 0.000 0.535 22 V N 6.523 126.473 119.914 0.061 0.000 2.311 22 V HA 0.313 4.430 4.120 -0.004 0.000 0.275 22 V C 0.064 176.137 176.094 -0.035 0.000 1.022 22 V CA -0.626 61.642 62.300 -0.052 0.000 0.830 22 V CB 0.838 32.567 31.823 -0.156 0.000 1.012 22 V HN 0.470 nan 8.190 nan 0.000 0.452 23 I N 5.987 126.535 120.570 -0.036 0.000 2.328 23 I HA 0.349 4.517 4.170 -0.004 0.000 0.287 23 I C -0.008 176.036 176.117 -0.122 0.000 1.012 23 I CA -0.354 60.922 61.300 -0.040 0.000 1.195 23 I CB 1.173 39.180 38.000 0.013 0.000 1.350 23 I HN 0.368 nan 8.210 nan 0.000 0.464 24 L N 6.494 127.607 121.223 -0.184 0.000 2.455 24 L HA 0.162 4.499 4.340 -0.004 0.000 0.272 24 L C 0.720 177.515 176.870 -0.125 0.000 1.174 24 L CA 0.339 55.050 54.840 -0.214 0.000 0.869 24 L CB -0.018 41.867 42.059 -0.291 0.000 1.130 24 L HN 0.708 nan 8.230 nan 0.000 0.474 25 N N 3.597 122.236 118.700 -0.102 0.000 2.703 25 N HA 0.250 4.988 4.740 -0.004 0.000 0.283 25 N C -0.639 174.848 175.510 -0.038 0.000 1.851 25 N CA -0.359 52.660 53.050 -0.051 0.000 0.826 25 N CB 0.428 38.898 38.487 -0.028 0.000 1.239 25 N HN 0.621 nan 8.380 nan 0.000 0.495 26 R N 1.294 121.772 120.500 -0.037 0.000 2.738 26 R HA 0.235 4.572 4.340 -0.004 0.000 0.280 26 R C -1.866 174.432 176.300 -0.002 0.000 1.456 26 R CA -1.263 54.826 56.100 -0.019 0.000 1.612 26 R CB 1.150 31.435 30.300 -0.024 0.000 1.286 26 R HN 0.307 nan 8.270 nan 0.000 0.660 27 P HA -0.243 nan 4.420 nan 0.000 0.216 27 P C 1.044 178.364 177.300 0.033 0.000 1.150 27 P CA 1.375 64.491 63.100 0.027 0.000 0.837 27 P CB 0.314 32.030 31.700 0.026 0.000 0.786 28 E N 0.494 120.707 120.200 0.021 0.000 2.338 28 E HA -0.156 4.192 4.350 -0.004 0.000 0.197 28 E C 0.987 177.594 176.600 0.013 0.000 1.007 28 E CA 1.101 57.513 56.400 0.019 0.000 0.849 28 E CB -0.509 29.199 29.700 0.013 0.000 0.774 28 E HN 0.186 nan 8.360 nan 0.000 0.506 29 K N 0.747 121.153 120.400 0.010 0.000 2.455 29 K HA 0.188 4.505 4.320 -0.004 0.000 0.206 29 K C -0.152 176.453 176.600 0.007 0.000 1.027 29 K CA -0.471 55.818 56.287 0.002 0.000 1.113 29 K CB 0.634 33.133 32.500 -0.002 0.000 0.850 29 K HN -0.032 nan 8.250 nan 0.000 0.503 30 R N 1.276 121.795 120.500 0.031 0.000 3.525 30 R HA -0.176 4.162 4.340 -0.004 0.000 0.276 30 R C -0.506 175.834 176.300 0.066 0.000 1.116 30 R CA 0.473 56.616 56.100 0.072 0.000 0.745 30 R CB -2.663 27.669 30.300 0.054 0.000 1.185 30 R HN 0.424 nan 8.270 nan 0.000 0.454 31 N N -2.845 115.869 118.700 0.023 0.000 2.693 31 N HA -0.225 4.512 4.740 -0.004 0.000 0.249 31 N C 0.278 175.783 175.510 -0.008 0.000 1.119 31 N CA 1.372 54.411 53.050 -0.017 0.000 0.717 31 N CB -1.250 37.202 38.487 -0.059 0.000 1.071 31 N HN 0.702 nan 8.380 nan 0.000 0.555 32 A N 0.177 123.003 122.820 0.009 0.000 2.587 32 A HA 0.186 4.504 4.320 -0.004 0.000 0.235 32 A C 0.947 178.543 177.584 0.019 0.000 1.044 32 A CA 0.385 52.432 52.037 0.015 0.000 0.754 32 A CB 0.091 19.090 19.000 -0.001 0.000 0.968 32 A HN 0.320 nan 8.150 nan 0.000 0.509 33 M N 3.742 123.373 119.600 0.052 0.000 2.094 33 M HA 0.243 4.720 4.480 -0.004 0.000 0.348 33 M C 0.510 176.861 176.300 0.085 0.000 1.267 33 M CA 0.058 55.411 55.300 0.088 0.000 1.125 33 M CB 0.575 33.294 32.600 0.199 0.000 1.527 33 M HN 0.798 nan 8.290 nan 0.000 0.447 34 S N 2.728 118.459 115.700 0.052 0.000 2.722 34 S HA 0.584 5.052 4.470 -0.004 0.000 0.292 34 S C -2.229 172.400 174.600 0.049 0.000 1.135 34 S CA -1.443 56.785 58.200 0.047 0.000 1.003 34 S CB 1.113 64.323 63.200 0.017 0.000 1.067 34 S HN 0.337 nan 8.310 nan 0.000 0.546 35 P HA -0.039 nan 4.420 nan 0.000 0.216 35 P C 1.324 178.621 177.300 -0.005 0.000 1.150 35 P CA 1.356 64.462 63.100 0.010 0.000 0.837 35 P CB -0.312 31.359 31.700 -0.049 0.000 0.786 36 T N 0.006 114.550 114.554 -0.016 0.000 2.708 36 T HA -0.151 4.197 4.350 -0.004 0.000 0.266 36 T C 1.731 176.395 174.700 -0.061 0.000 1.037 36 T CA 1.019 63.103 62.100 -0.026 0.000 1.146 36 T CB -1.034 67.824 68.868 -0.016 0.000 0.865 36 T HN 0.070 nan 8.240 nan 0.000 0.435 37 L N 1.338 122.514 121.223 -0.078 0.000 2.042 37 L HA -0.198 4.139 4.340 -0.004 0.000 0.210 37 L C 2.260 178.952 176.870 -0.297 0.000 1.076 37 L CA 1.499 56.230 54.840 -0.182 0.000 0.749 37 L CB -0.435 41.530 42.059 -0.157 0.000 0.893 37 L HN 0.164 nan 8.230 nan 0.000 0.432 38 N N 0.501 119.139 118.700 -0.103 0.000 2.036 38 N HA -0.224 4.513 4.740 -0.004 0.000 0.195 38 N C 1.820 177.275 175.510 -0.092 0.000 1.037 38 N CA 1.960 55.015 53.050 0.009 0.000 0.855 38 N CB -0.444 38.194 38.487 0.251 0.000 1.033 38 N HN 0.418 nan 8.380 nan 0.000 0.423 39 R N 1.046 121.513 120.500 -0.055 0.000 2.081 39 R HA -0.044 4.293 4.340 -0.004 0.000 0.235 39 R C 1.948 178.176 176.300 -0.120 0.000 1.131 39 R CA 1.098 57.166 56.100 -0.052 0.000 0.960 39 R CB -0.273 30.018 30.300 -0.015 0.000 0.856 39 R HN 0.472 nan 8.270 nan 0.000 0.436 40 E N 0.123 120.215 120.200 -0.180 0.000 2.204 40 E HA -0.121 4.227 4.350 -0.004 0.000 0.194 40 E C 1.957 178.192 176.600 -0.608 0.000 0.989 40 E CA 0.727 56.952 56.400 -0.291 0.000 0.824 40 E CB 0.042 29.607 29.700 -0.226 0.000 0.756 40 E HN 0.233 nan 8.360 nan 0.000 0.477 41 M N 0.235 119.426 119.600 -0.683 0.000 2.254 41 M HA -0.055 4.423 4.480 -0.004 0.000 0.265 41 M C 2.223 178.230 176.300 -0.488 0.000 1.066 41 M CA 1.007 55.777 55.300 -0.884 0.000 1.123 41 M CB -0.451 31.075 32.600 -1.791 0.000 1.388 41 M HN 0.148 nan 8.290 nan 0.000 0.425 42 I N 0.190 120.605 120.570 -0.258 0.000 2.127 42 I HA -0.332 3.836 4.170 -0.004 0.000 0.241 42 I C 2.208 178.266 176.117 -0.097 0.000 1.075 42 I CA 1.624 62.880 61.300 -0.073 0.000 1.334 42 I CB -0.561 37.436 38.000 -0.005 0.000 1.040 42 I HN 0.239 nan 8.210 nan 0.000 0.405 43 D N 0.804 121.136 120.400 -0.112 0.000 2.106 43 D HA -0.168 4.470 4.640 -0.004 0.000 0.191 43 D C 2.175 178.410 176.300 -0.108 0.000 0.997 43 D CA 1.434 55.429 54.000 -0.009 0.000 0.834 43 D CB -0.098 40.808 40.800 0.177 0.000 0.956 43 D HN 0.072 nan 8.370 nan 0.000 0.448 44 V N 0.511 120.094 119.914 -0.553 0.000 2.282 44 V HA -0.274 3.844 4.120 -0.004 0.000 0.249 44 V C 2.740 178.648 176.094 -0.310 0.000 1.057 44 V CA 1.643 63.496 62.300 -0.745 0.000 1.032 44 V CB -0.559 30.606 31.823 -1.097 0.000 0.645 44 V HN 0.323 nan 8.190 nan 0.000 0.447 45 L N -0.606 120.485 121.223 -0.221 0.000 2.056 45 L HA -0.174 4.164 4.340 -0.004 0.000 0.207 45 L C 2.591 179.560 176.870 0.165 0.000 1.078 45 L CA 1.686 56.490 54.840 -0.059 0.000 0.749 45 L CB -0.692 41.306 42.059 -0.103 0.000 0.901 45 L HN 0.386 nan 8.230 nan 0.000 0.433 46 E N -0.399 119.865 120.200 0.107 0.000 2.110 46 E HA -0.184 4.164 4.350 -0.004 0.000 0.193 46 E C 2.079 178.755 176.600 0.128 0.000 0.988 46 E CA 1.798 58.272 56.400 0.124 0.000 0.804 46 E CB -0.131 29.622 29.700 0.088 0.000 0.745 46 E HN 0.477 nan 8.360 nan 0.000 0.458 47 T N 1.501 116.134 114.554 0.132 0.000 2.737 47 T HA -0.084 4.264 4.350 -0.004 0.000 0.265 47 T C 1.956 176.758 174.700 0.171 0.000 1.038 47 T CA 0.733 62.945 62.100 0.187 0.000 1.144 47 T CB -0.164 68.891 68.868 0.311 0.000 0.866 47 T HN 0.087 nan 8.240 nan 0.000 0.434 48 L N 0.837 122.130 121.223 0.117 0.000 2.201 48 L HA -0.039 4.298 4.340 -0.004 0.000 0.212 48 L C 2.807 179.776 176.870 0.165 0.000 1.105 48 L CA 1.099 56.013 54.840 0.123 0.000 0.775 48 L CB -0.500 41.596 42.059 0.062 0.000 0.913 48 L HN 0.390 nan 8.230 nan 0.000 0.440 49 E N 0.139 120.447 120.200 0.179 0.000 2.058 49 E HA -0.247 4.100 4.350 -0.004 0.000 0.194 49 E C 1.636 178.243 176.600 0.012 0.000 0.997 49 E CA 1.133 57.545 56.400 0.020 0.000 0.801 49 E CB 0.198 29.875 29.700 -0.039 0.000 0.746 49 E HN 0.432 nan 8.360 nan 0.000 0.450 50 Q N 0.652 120.487 119.800 0.059 0.000 2.365 50 Q HA 0.025 4.363 4.340 -0.004 0.000 0.203 50 Q C -0.418 175.628 176.000 0.078 0.000 0.929 50 Q CA 0.279 56.115 55.803 0.055 0.000 0.948 50 Q CB 0.312 29.087 28.738 0.062 0.000 1.043 50 Q HN 0.151 nan 8.270 nan 0.000 0.505 51 D N 1.590 122.054 120.400 0.107 0.000 2.359 51 D HA 0.110 4.747 4.640 -0.004 0.000 0.230 51 D C -1.700 174.657 176.300 0.095 0.000 1.118 51 D CA -2.134 51.944 54.000 0.130 0.000 0.844 51 D CB 1.571 42.505 40.800 0.224 0.000 1.059 51 D HN -0.080 nan 8.370 nan 0.000 0.493 52 P HA 0.001 nan 4.420 nan 0.000 0.237 52 P C 0.814 178.149 177.300 0.058 0.000 1.178 52 P CA 0.239 63.369 63.100 0.049 0.000 0.766 52 P CB 0.303 32.024 31.700 0.035 0.000 0.876 53 A N 0.199 123.067 122.820 0.081 0.000 2.067 53 A HA 0.280 4.598 4.320 -0.004 0.000 0.217 53 A C 1.542 179.184 177.584 0.096 0.000 1.156 53 A CA 0.698 52.788 52.037 0.088 0.000 0.683 53 A CB -0.695 18.368 19.000 0.105 0.000 0.808 53 A HN 0.274 nan 8.150 nan 0.000 0.455 54 A N -0.169 122.713 122.820 0.102 0.000 2.280 54 A HA 0.549 4.866 4.320 -0.004 0.000 0.320 54 A C 1.103 178.726 177.584 0.064 0.000 1.366 54 A CA 0.093 52.185 52.037 0.090 0.000 0.938 54 A CB 0.226 19.291 19.000 0.108 0.000 1.157 54 A HN 0.499 nan 8.150 nan 0.000 0.536 55 G N 0.983 109.811 108.800 0.046 0.000 2.719 55 G HA2 0.372 4.329 3.960 -0.004 0.000 0.211 55 G HA3 0.372 4.329 3.960 -0.004 0.000 0.211 55 G C 0.258 175.175 174.900 0.030 0.000 1.140 55 G CA 0.956 46.074 45.100 0.031 0.000 0.790 55 G HN 1.203 nan 8.290 nan 0.000 0.529 56 V N 0.275 120.201 119.914 0.020 0.000 2.932 56 V HA 0.664 4.782 4.120 -0.004 0.000 0.307 56 V C -1.836 174.239 176.094 -0.031 0.000 1.147 56 V CA -0.970 61.334 62.300 0.007 0.000 0.951 56 V CB 2.224 34.033 31.823 -0.023 0.000 1.031 56 V HN -0.019 nan 8.190 nan 0.000 0.426 57 L N 6.081 127.296 121.223 -0.013 0.000 2.307 57 L HA 0.696 5.033 4.340 -0.004 0.000 0.284 57 L C -0.282 176.514 176.870 -0.124 0.000 1.023 57 L CA -0.224 54.573 54.840 -0.071 0.000 0.810 57 L CB 1.884 43.921 42.059 -0.038 0.000 1.231 57 L HN 0.495 nan 8.230 nan 0.000 0.423 58 V N 4.528 124.307 119.914 -0.226 0.000 2.378 58 V HA 0.410 4.528 4.120 -0.004 0.000 0.288 58 V C -0.599 175.466 176.094 -0.048 0.000 1.016 58 V CA -0.630 61.540 62.300 -0.216 0.000 0.840 58 V CB 1.788 33.246 31.823 -0.608 0.000 0.994 58 V HN 0.476 nan 8.190 nan 0.000 0.431 59 L N 5.676 126.954 121.223 0.090 0.000 2.265 59 L HA 0.781 5.118 4.340 -0.004 0.000 0.289 59 L C -0.012 177.079 176.870 0.369 0.000 1.033 59 L CA 1.003 55.941 54.840 0.165 0.000 0.814 59 L CB 1.396 43.593 42.059 0.229 0.000 1.203 59 L HN 0.770 nan 8.230 nan 0.000 0.423 60 T N 2.592 117.269 114.554 0.205 0.000 2.804 60 T HA 0.855 5.203 4.350 -0.004 0.000 0.290 60 T C -0.637 174.026 174.700 -0.062 0.000 1.099 60 T CA -0.208 62.051 62.100 0.265 0.000 1.011 60 T CB 1.476 70.538 68.868 0.323 0.000 1.291 60 T HN 0.755 nan 8.240 nan 0.000 0.523 61 G N 0.477 109.281 108.800 0.006 0.000 2.495 61 G HA2 0.665 4.623 3.960 -0.004 0.000 0.318 61 G HA3 0.665 4.623 3.960 -0.004 0.000 0.318 61 G C -0.517 174.388 174.900 0.008 0.000 1.257 61 G CA -0.355 44.700 45.100 -0.075 0.000 0.962 61 G HN 0.924 nan 8.290 nan 0.000 0.483 62 A N 0.792 123.603 122.820 -0.014 0.000 2.440 62 A HA 0.714 5.032 4.320 -0.004 0.000 0.251 62 A C 1.374 178.973 177.584 0.025 0.000 1.089 62 A CA 1.150 53.190 52.037 0.005 0.000 0.779 62 A CB -0.234 18.764 19.000 -0.004 0.000 1.022 62 A HN 2.680 nan 8.150 nan 0.000 0.492 63 G N 1.822 110.637 108.800 0.026 0.000 2.539 63 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.256 63 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.256 63 G C 0.622 175.549 174.900 0.045 0.000 1.233 63 G CA 0.601 45.723 45.100 0.037 0.000 0.936 63 G HN 0.794 nan 8.290 nan 0.000 0.571 64 E N 0.658 120.903 120.200 0.075 0.000 2.208 64 E HA 0.296 4.644 4.350 -0.004 0.000 0.193 64 E C 1.608 178.253 176.600 0.076 0.000 0.988 64 E CA 0.663 57.100 56.400 0.062 0.000 0.828 64 E CB -0.025 29.782 29.700 0.178 0.000 0.763 64 E HN 0.827 nan 8.360 nan 0.000 0.478 65 A N -0.056 122.897 122.820 0.223 0.000 2.293 65 A HA 0.190 4.508 4.320 -0.004 0.000 0.302 65 A C -0.112 177.590 177.584 0.196 0.000 1.119 65 A CA -0.517 51.701 52.037 0.302 0.000 0.823 65 A CB 0.483 19.685 19.000 0.336 0.000 1.097 65 A HN 0.323 nan 8.150 nan 0.000 0.491 66 W N 1.724 123.026 121.300 0.003 0.000 2.539 66 W HA 0.206 4.864 4.660 -0.004 0.000 0.315 66 W C 0.794 177.340 176.519 0.045 0.000 1.148 66 W CA 2.025 59.357 57.345 -0.021 0.000 1.403 66 W CB -0.021 29.373 29.460 -0.110 0.000 1.168 66 W HN 0.663 nan 8.180 nan 0.000 0.489 67 T N -0.963 113.726 114.554 0.224 0.000 3.041 67 T HA 0.488 4.835 4.350 -0.004 0.000 0.321 67 T C -0.027 174.846 174.700 0.289 0.000 1.184 67 T CA -0.164 62.005 62.100 0.115 0.000 1.050 67 T CB 1.156 69.990 68.868 -0.057 0.000 1.159 67 T HN 0.185 nan 8.240 nan 0.000 0.469 68 A N 2.629 125.597 122.820 0.246 0.000 2.276 68 A HA 0.636 4.953 4.320 -0.004 0.000 0.212 68 A C 1.456 179.155 177.584 0.192 0.000 1.230 68 A CA 0.963 53.164 52.037 0.274 0.000 0.844 68 A CB -1.349 17.690 19.000 0.066 0.000 0.860 68 A HN 2.035 nan 8.150 nan 0.000 0.486 69 G N -1.161 107.757 108.800 0.197 0.000 2.548 69 G HA2 -0.073 3.885 3.960 -0.004 0.000 0.208 69 G HA3 -0.073 3.885 3.960 -0.004 0.000 0.208 69 G C -0.233 174.710 174.900 0.071 0.000 1.308 69 G CA -0.307 44.885 45.100 0.152 0.000 0.924 69 G HN 0.220 nan 8.290 nan 0.000 0.540 70 M N 1.092 120.710 119.600 0.030 0.000 2.240 70 M HA 0.306 4.784 4.480 -0.004 0.000 0.333 70 M C 0.346 176.634 176.300 -0.020 0.000 1.110 70 M CA -0.515 54.791 55.300 0.011 0.000 1.173 70 M CB 0.652 33.230 32.600 -0.038 0.000 1.458 70 M HN 0.647 nan 8.290 nan 0.000 0.458 71 D N 1.921 122.330 120.400 0.014 0.000 2.339 71 D HA 0.371 5.009 4.640 -0.004 0.000 0.241 71 D C 1.106 177.422 176.300 0.027 0.000 1.183 71 D CA -0.091 53.917 54.000 0.014 0.000 0.859 71 D CB 1.081 41.902 40.800 0.035 0.000 1.067 71 D HN 0.469 nan 8.370 nan 0.000 0.484 72 L N 5.128 126.347 121.223 -0.006 0.000 1.955 72 L HA -0.212 4.126 4.340 -0.004 0.000 0.213 72 L C 2.831 179.800 176.870 0.165 0.000 1.072 72 L CA 2.884 57.754 54.840 0.050 0.000 0.755 72 L CB -2.062 nan 42.059 nan 0.000 0.888 72 L HN 0.639 nan 8.230 nan 0.000 0.432 73 K N -0.512 119.957 120.400 0.115 0.000 2.009 73 K HA -0.259 4.059 4.320 -0.004 0.000 0.210 73 K C 2.172 178.852 176.600 0.134 0.000 1.049 73 K CA 2.022 58.386 56.287 0.128 0.000 0.929 73 K CB -1.028 31.516 32.500 0.073 0.000 0.714 73 K HN 0.815 nan 8.250 nan 0.000 0.440 74 E N -1.486 118.769 120.200 0.091 0.000 2.152 74 E HA -0.069 4.279 4.350 -0.004 0.000 0.192 74 E C 1.884 178.512 176.600 0.047 0.000 0.983 74 E CA 0.840 57.276 56.400 0.060 0.000 0.818 74 E CB -0.276 29.446 29.700 0.036 0.000 0.758 74 E HN 0.643 nan 8.360 nan 0.000 0.467 75 Y N -0.219 120.037 120.300 -0.072 0.000 2.070 75 Y HA -0.193 4.355 4.550 -0.004 0.000 0.280 75 Y C 0.435 176.183 175.900 -0.253 0.000 1.148 75 Y CA 1.260 59.246 58.100 -0.190 0.000 1.125 75 Y CB -0.092 38.191 38.460 -0.295 0.000 0.975 75 Y HN -0.080 nan 8.280 nan 0.000 0.492 84 E N 1.365 121.577 120.200 0.020 0.000 2.058 84 E HA -0.173 4.175 4.350 -0.004 0.000 0.194 84 E C 1.164 177.776 176.600 0.020 0.000 0.997 84 E CA 1.381 57.798 56.400 0.028 0.000 0.801 84 E CB 0.192 29.910 29.700 0.031 0.000 0.746 84 E HN 0.576 nan 8.360 nan 0.000 0.450 85 I N 0.874 121.451 120.570 0.012 0.000 2.530 85 I HA -0.255 3.913 4.170 -0.004 0.000 0.257 85 I C 2.385 178.500 176.117 -0.003 0.000 1.179 85 I CA 0.512 61.817 61.300 0.008 0.000 1.440 85 I CB -0.124 37.880 38.000 0.006 0.000 1.087 85 I HN 0.149 nan 8.210 nan 0.000 0.440 86 L N 0.174 121.388 121.223 -0.016 0.000 2.191 86 L HA -0.237 4.100 4.340 -0.004 0.000 0.212 86 L C 2.358 179.192 176.870 -0.060 0.000 1.103 86 L CA 1.815 56.630 54.840 -0.041 0.000 0.769 86 L CB -0.743 41.282 42.059 -0.057 0.000 0.908 86 L HN 0.421 nan 8.230 nan 0.000 0.438 87 Q N -1.081 118.697 119.800 -0.036 0.000 2.172 87 Q HA -0.188 4.150 4.340 -0.004 0.000 0.200 87 Q C 1.847 177.860 176.000 0.022 0.000 0.964 87 Q CA 1.069 56.863 55.803 -0.015 0.000 0.855 87 Q CB 0.082 28.854 28.738 0.056 0.000 0.918 87 Q HN 0.473 nan 8.270 nan 0.000 0.444 88 E N 1.183 121.395 120.200 0.020 0.000 2.055 88 E HA -0.278 4.070 4.350 -0.004 0.000 0.209 88 E C 1.762 178.370 176.600 0.013 0.000 1.036 88 E CA 1.516 57.929 56.400 0.022 0.000 0.849 88 E CB -0.370 29.339 29.700 0.015 0.000 0.767 88 E HN 0.356 nan 8.360 nan 0.000 0.461 89 K N 0.407 120.805 120.400 -0.004 0.000 2.074 89 K HA -0.151 4.166 4.320 -0.004 0.000 0.209 89 K C 2.309 178.903 176.600 -0.010 0.000 1.048 89 K CA 1.330 57.610 56.287 -0.010 0.000 0.926 89 K CB -0.184 32.303 32.500 -0.021 0.000 0.713 89 K HN 0.087 nan 8.250 nan 0.000 0.444 90 I N -0.084 120.472 120.570 -0.022 0.000 2.406 90 I HA -0.184 3.983 4.170 -0.004 0.000 0.249 90 I C 2.491 178.640 176.117 0.054 0.000 1.122 90 I CA 0.746 62.032 61.300 -0.023 0.000 1.431 90 I CB -0.107 37.802 38.000 -0.152 0.000 1.087 90 I HN 0.132 nan 8.210 nan 0.000 0.424 91 R N 0.453 121.000 120.500 0.079 0.000 2.073 91 R HA -0.137 4.200 4.340 -0.004 0.000 0.229 91 R C 2.421 178.754 176.300 0.054 0.000 1.120 91 R CA 1.165 57.325 56.100 0.100 0.000 0.967 91 R CB -0.287 30.074 30.300 0.102 0.000 0.862 91 R HN 0.217 nan 8.270 nan 0.000 0.436 92 R N 1.441 121.957 120.500 0.027 0.000 2.096 92 R HA -0.207 4.130 4.340 -0.004 0.000 0.240 92 R C 1.684 177.961 176.300 -0.038 0.000 1.139 92 R CA 2.050 58.142 56.100 -0.014 0.000 0.952 92 R CB -0.071 30.220 30.300 -0.014 0.000 0.854 92 R HN 0.281 nan 8.270 nan 0.000 0.436 93 E N -0.337 119.863 120.200 0.002 0.000 2.106 93 E HA -0.165 4.183 4.350 -0.004 0.000 0.192 93 E C 1.983 178.628 176.600 0.077 0.000 0.984 93 E CA 1.005 57.425 56.400 0.034 0.000 0.806 93 E CB -0.099 29.629 29.700 0.047 0.000 0.750 93 E HN 0.527 nan 8.360 nan 0.000 0.458 94 A N 0.963 123.816 122.820 0.055 0.000 1.858 94 A HA -0.198 4.119 4.320 -0.004 0.000 0.216 94 A C 2.363 179.811 177.584 -0.227 0.000 1.190 94 A CA 1.751 53.791 52.037 0.005 0.000 0.617 94 A CB -0.589 18.445 19.000 0.056 0.000 0.827 94 A HN 0.122 nan 8.150 nan 0.000 0.443 95 S N -0.848 114.740 115.700 -0.186 0.000 2.382 95 S HA -0.192 4.276 4.470 -0.004 0.000 0.228 95 S C 2.141 176.264 174.600 -0.795 0.000 1.027 95 S CA 1.611 59.528 58.200 -0.472 0.000 0.991 95 S CB -0.299 62.738 63.200 -0.271 0.000 0.823 95 S HN 0.649 nan 8.310 nan 0.000 0.469 96 Q N 1.062 120.611 119.800 -0.419 0.000 2.061 96 Q HA -0.138 4.200 4.340 -0.004 0.000 0.204 96 Q C 1.936 177.807 176.000 -0.216 0.000 0.984 96 Q CA 2.087 57.706 55.803 -0.306 0.000 0.846 96 Q CB -0.393 28.275 28.738 -0.117 0.000 0.902 96 Q HN 0.857 nan 8.270 nan 0.000 0.421 97 W N -0.548 120.615 121.300 -0.228 0.000 2.576 97 W HA 0.070 4.728 4.660 -0.004 0.000 0.275 97 W C 1.289 177.712 176.519 -0.160 0.000 1.241 97 W CA 0.514 57.745 57.345 -0.190 0.000 1.328 97 W CB -0.535 28.821 29.460 -0.173 0.000 1.092 97 W HN 0.183 nan 8.180 nan 0.000 0.586 98 Q N 0.090 119.227 119.800 -1.105 0.000 2.135 98 Q HA -0.173 4.164 4.340 -0.004 0.000 0.204 98 Q C 1.898 177.733 176.000 -0.274 0.000 0.981 98 Q CA 2.873 58.059 55.803 -1.029 0.000 0.856 98 Q CB -0.348 27.917 28.738 -0.788 0.000 0.902 98 Q HN 0.682 nan 8.270 nan 0.000 0.425 99 W N -2.723 118.423 121.300 -0.257 0.000 2.948 99 W HA 0.273 4.931 4.660 -0.004 0.000 0.171 99 W C 1.009 177.493 176.519 -0.060 0.000 0.925 99 W CA -0.310 56.960 57.345 -0.124 0.000 1.263 99 W CB -0.179 29.216 29.460 -0.107 0.000 0.657 99 W HN -0.155 nan 8.180 nan 0.000 0.809 100 K N 1.682 121.564 120.400 -0.864 0.000 2.026 100 K HA -0.041 4.277 4.320 -0.004 0.000 0.208 100 K C 2.141 178.632 176.600 -0.183 0.000 1.048 100 K CA 2.044 57.974 56.287 -0.595 0.000 0.929 100 K CB -0.249 31.801 32.500 -0.749 0.000 0.713 100 K HN 0.080 nan 8.250 nan 0.000 0.439 101 L N 0.372 121.513 121.223 -0.136 0.000 2.109 101 L HA -0.150 4.187 4.340 -0.004 0.000 0.207 101 L C 2.360 179.316 176.870 0.143 0.000 1.086 101 L CA 0.532 55.400 54.840 0.046 0.000 0.760 101 L CB -0.207 41.901 42.059 0.081 0.000 0.910 101 L HN 0.167 nan 8.230 nan 0.000 0.437 102 L N -0.263 120.996 121.223 0.061 0.000 2.202 102 L HA -0.025 4.313 4.340 -0.004 0.000 0.205 102 L C 2.620 179.579 176.870 0.147 0.000 1.083 102 L CA 1.280 56.158 54.840 0.062 0.000 0.790 102 L CB -0.522 41.542 42.059 0.010 0.000 0.942 102 L HN 0.059 nan 8.230 nan 0.000 0.452 103 R N -0.751 119.846 120.500 0.162 0.000 2.091 103 R HA -0.110 4.227 4.340 -0.004 0.000 0.238 103 R C 0.769 177.149 176.300 0.133 0.000 1.136 103 R CA 1.486 57.686 56.100 0.168 0.000 0.959 103 R CB -0.024 30.403 30.300 0.211 0.000 0.856 103 R HN 0.231 nan 8.270 nan 0.000 0.437 104 M N 0.557 120.196 119.600 0.064 0.000 2.869 104 M HA 0.105 4.583 4.480 -0.004 0.000 0.338 104 M C -1.006 175.321 176.300 0.045 0.000 1.227 104 M CA -0.680 54.517 55.300 -0.172 0.000 0.946 104 M CB -0.098 32.266 32.600 -0.393 0.000 1.299 104 M HN 0.063 nan 8.290 nan 0.000 0.518 105 Y N 0.518 120.883 120.300 0.109 0.000 2.683 105 Y HA 0.040 4.587 4.550 -0.004 0.000 0.340 105 Y C 1.544 177.617 175.900 0.288 0.000 1.245 105 Y CA 0.474 58.664 58.100 0.150 0.000 1.485 105 Y CB 1.034 39.562 38.460 0.113 0.000 1.328 105 Y HN 0.506 nan 8.280 nan 0.000 0.603 106 A N 5.243 127.915 122.820 -0.247 0.000 1.972 106 A HA -0.076 4.242 4.320 -0.004 0.000 0.219 106 A C 0.664 178.159 177.584 -0.149 0.000 1.169 106 A CA 1.169 53.111 52.037 -0.159 0.000 0.635 106 A CB -0.240 18.608 19.000 -0.253 0.000 0.810 106 A HN 0.693 nan 8.150 nan 0.000 0.446 107 K N -0.182 120.112 120.400 -0.177 0.000 2.166 107 K HA 0.452 4.770 4.320 -0.004 0.000 0.245 107 K C -2.942 173.761 176.600 0.172 0.000 0.967 107 K CA -2.442 53.854 56.287 0.016 0.000 0.863 107 K CB 0.936 33.468 32.500 0.053 0.000 1.107 107 K HN -0.015 nan 8.250 nan 0.000 0.436 108 P HA 0.039 nan 4.420 nan 0.000 0.275 108 P C -0.815 176.556 177.300 0.118 0.000 1.228 108 P CA -0.256 62.906 63.100 0.103 0.000 0.786 108 P CB 0.735 32.460 31.700 0.042 0.000 0.927 109 T N -0.109 114.509 114.554 0.106 0.000 2.900 109 T HA 0.799 5.146 4.350 -0.004 0.000 0.295 109 T C -0.478 174.248 174.700 0.043 0.000 1.044 109 T CA -0.746 61.396 62.100 0.070 0.000 0.995 109 T CB 0.789 69.703 68.868 0.077 0.000 1.072 109 T HN 0.192 nan 8.240 nan 0.000 0.473 110 I N 1.660 122.242 120.570 0.021 0.000 2.512 110 I HA 0.584 4.751 4.170 -0.004 0.000 0.287 110 I C 0.111 176.260 176.117 0.052 0.000 1.069 110 I CA -1.285 60.024 61.300 0.015 0.000 1.056 110 I CB 1.994 39.982 38.000 -0.020 0.000 1.229 110 I HN 0.971 nan 8.210 nan 0.000 0.429 111 A N 7.156 130.009 122.820 0.055 0.000 2.362 111 A HA 0.594 4.911 4.320 -0.004 0.000 0.276 111 A C -0.227 177.348 177.584 -0.014 0.000 1.153 111 A CA -0.258 51.834 52.037 0.091 0.000 0.813 111 A CB 0.478 19.452 19.000 -0.043 0.000 1.081 111 A HN 0.830 nan 8.150 nan 0.000 0.507 112 M N 4.826 124.491 119.600 0.108 0.000 2.268 112 M HA 0.359 4.837 4.480 -0.004 0.000 0.340 112 M C -1.383 174.911 176.300 -0.010 0.000 1.099 112 M CA -0.401 54.936 55.300 0.062 0.000 1.053 112 M CB 0.253 32.955 32.600 0.169 0.000 1.284 112 M HN 0.327 nan 8.290 nan 0.000 0.410 113 V N 6.185 125.888 119.914 -0.351 0.000 2.352 113 V HA 0.070 4.187 4.120 -0.004 0.000 0.253 113 V C 1.168 177.132 176.094 -0.215 0.000 1.083 113 V CA -0.321 61.628 62.300 -0.586 0.000 0.993 113 V CB -0.515 30.809 31.823 -0.832 0.000 1.111 113 V HN 0.882 nan 8.190 nan 0.000 0.490 114 N N 3.765 122.455 118.700 -0.016 0.000 2.446 114 N HA 0.112 4.849 4.740 -0.004 0.000 0.179 114 N C 0.659 176.093 175.510 -0.127 0.000 1.054 114 N CA 0.952 53.988 53.050 -0.023 0.000 0.905 114 N CB 1.265 39.791 38.487 0.065 0.000 0.973 114 N HN 0.638 nan 8.380 nan 0.000 0.448 115 G N -0.417 108.275 108.800 -0.180 0.000 2.562 115 G HA2 0.264 4.222 3.960 -0.004 0.000 0.190 115 G HA3 0.264 4.222 3.960 -0.004 0.000 0.190 115 G C -1.813 172.860 174.900 -0.379 0.000 1.196 115 G CA -1.045 43.836 45.100 -0.365 0.000 0.986 115 G HN 0.172 nan 8.290 nan 0.000 0.512 116 W N 0.032 121.268 121.300 -0.107 0.000 2.435 116 W HA 0.393 5.050 4.660 -0.004 0.000 0.337 116 W C 0.489 176.892 176.519 -0.193 0.000 1.300 116 W CA -0.072 57.190 57.345 -0.139 0.000 1.298 116 W CB 0.333 29.890 29.460 0.162 0.000 1.217 116 W HN 0.410 nan 8.180 nan 0.000 0.565 117 C N 7.034 126.127 119.300 -0.344 0.000 2.407 117 C HA 0.658 5.116 4.460 -0.004 0.000 0.328 117 C C -0.782 174.067 174.990 -0.235 0.000 1.137 117 C CA -1.179 57.698 59.018 -0.235 0.000 1.390 117 C CB -1.329 26.051 27.740 -0.600 0.000 1.989 117 C HN 0.548 nan 8.230 nan 0.000 0.432 118 F N 4.028 124.151 119.950 0.288 0.000 2.577 118 F HA 0.725 5.249 4.527 -0.004 0.000 0.318 118 F C 1.217 177.249 175.800 0.387 0.000 1.065 118 F CA 0.896 59.107 58.000 0.351 0.000 0.929 118 F CB 1.862 40.966 39.000 0.174 0.000 1.237 118 F HN 0.944 nan 8.300 nan 0.000 0.468 119 G N 1.561 110.693 108.800 0.555 0.000 2.685 119 G HA2 -0.351 3.607 3.960 -0.004 0.000 0.329 119 G HA3 -0.351 3.607 3.960 -0.004 0.000 0.329 119 G C 1.387 176.486 174.900 0.332 0.000 1.271 119 G CA 0.494 45.770 45.100 0.293 0.000 1.003 119 G HN 1.370 nan 8.290 nan 0.000 0.549 120 G N 0.844 109.771 108.800 0.211 0.000 2.535 120 G HA2 0.242 4.200 3.960 -0.004 0.000 0.218 120 G HA3 0.242 4.200 3.960 -0.004 0.000 0.218 120 G C 1.704 176.748 174.900 0.239 0.000 1.122 120 G CA 1.545 46.748 45.100 0.171 0.000 0.769 120 G HN 1.668 nan 8.290 nan 0.000 0.549 121 G N 0.441 109.448 108.800 0.345 0.000 2.470 121 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.220 121 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.220 121 G C 1.397 176.554 174.900 0.428 0.000 1.121 121 G CA 0.390 45.725 45.100 0.391 0.000 0.766 121 G HN 0.360 nan 8.290 nan 0.000 0.553 122 F N 1.815 121.898 119.950 0.222 0.000 2.216 122 F HA -0.047 4.477 4.527 -0.004 0.000 0.300 122 F C 2.946 178.815 175.800 0.116 0.000 1.085 122 F CA 1.181 59.284 58.000 0.171 0.000 1.326 122 F CB -0.284 38.791 39.000 0.126 0.000 1.027 122 F HN 0.084 nan 8.300 nan 0.000 0.497 123 S N 0.666 116.508 115.700 0.237 0.000 2.344 123 S HA -0.122 4.346 4.470 -0.004 0.000 0.217 123 S C -0.304 174.360 174.600 0.106 0.000 1.033 123 S CA 1.628 59.896 58.200 0.114 0.000 1.017 123 S CB -1.492 61.754 63.200 0.077 0.000 0.941 123 S HN 0.224 nan 8.310 nan 0.000 0.430 124 P HA -0.021 nan 4.420 nan 0.000 0.221 124 P C 1.617 179.078 177.300 0.269 0.000 1.150 124 P CA 0.591 63.743 63.100 0.086 0.000 0.800 124 P CB -0.136 31.549 31.700 -0.025 0.000 0.787 125 L N 0.344 121.772 121.223 0.341 0.000 1.971 125 L HA -0.153 4.184 4.340 -0.004 0.000 0.215 125 L C 2.227 179.132 176.870 0.058 0.000 1.072 125 L CA 2.157 57.087 54.840 0.149 0.000 0.758 125 L CB -1.346 40.649 42.059 -0.106 0.000 0.889 125 L HN -0.202 nan 8.230 nan 0.000 0.433 126 V N -0.018 119.936 119.914 0.068 0.000 2.719 126 V HA -0.095 4.023 4.120 -0.004 0.000 0.252 126 V C 2.746 178.887 176.094 0.078 0.000 1.065 126 V CA 1.130 63.463 62.300 0.056 0.000 1.086 126 V CB -1.062 30.797 31.823 0.060 0.000 0.700 126 V HN 0.621 nan 8.190 nan 0.000 0.467 127 A N -1.174 121.708 122.820 0.103 0.000 1.933 127 A HA -0.182 4.135 4.320 -0.004 0.000 0.218 127 A C 1.442 179.098 177.584 0.119 0.000 1.175 127 A CA 0.972 53.083 52.037 0.123 0.000 0.628 127 A CB -0.771 18.323 19.000 0.156 0.000 0.814 127 A HN 0.546 nan 8.150 nan 0.000 0.444 128 C N 1.393 120.762 119.300 0.116 0.000 2.642 128 C HA 0.110 4.567 4.460 -0.004 0.000 0.420 128 C C 1.391 176.432 174.990 0.085 0.000 1.349 128 C CA -0.377 58.703 59.018 0.104 0.000 1.821 128 C CB -0.341 27.466 27.740 0.112 0.000 2.637 128 C HN 0.604 nan 8.230 nan 0.000 0.605 129 D N 1.473 121.927 120.400 0.090 0.000 2.087 129 D HA -0.059 4.578 4.640 -0.004 0.000 0.192 129 D C 0.625 176.949 176.300 0.040 0.000 0.993 129 D CA 1.453 55.502 54.000 0.082 0.000 0.828 129 D CB 0.010 40.860 40.800 0.085 0.000 0.968 129 D HN 0.511 nan 8.370 nan 0.000 0.448 130 L N -0.703 120.533 121.223 0.022 0.000 2.313 130 L HA 0.682 5.020 4.340 -0.004 0.000 0.268 130 L C -0.442 176.414 176.870 -0.022 0.000 1.010 130 L CA -1.021 53.814 54.840 -0.009 0.000 0.814 130 L CB 2.033 44.082 42.059 -0.017 0.000 1.304 130 L HN -0.097 nan 8.230 nan 0.000 0.441 131 A N 1.898 124.690 122.820 -0.047 0.000 2.488 131 A HA 0.750 5.067 4.320 -0.004 0.000 0.295 131 A C -1.337 176.199 177.584 -0.080 0.000 1.045 131 A CA -0.385 51.605 52.037 -0.078 0.000 0.703 131 A CB 1.302 20.228 19.000 -0.123 0.000 1.271 131 A HN 0.412 nan 8.150 nan 0.000 0.400 132 I N 1.613 122.136 120.570 -0.079 0.000 2.569 132 I HA 0.574 4.741 4.170 -0.004 0.000 0.296 132 I C 0.255 176.320 176.117 -0.086 0.000 1.028 132 I CA -0.495 60.767 61.300 -0.062 0.000 1.082 132 I CB 1.081 39.063 38.000 -0.030 0.000 1.264 132 I HN 0.956 nan 8.210 nan 0.000 0.429 133 C N 2.675 121.939 119.300 -0.059 0.000 2.848 133 C HA 0.943 5.400 4.460 -0.004 0.000 0.317 133 C C 0.446 175.413 174.990 -0.039 0.000 1.260 133 C CA -0.744 58.241 59.018 -0.054 0.000 1.656 133 C CB 1.232 29.005 27.740 0.054 0.000 2.174 133 C HN 0.927 nan 8.230 nan 0.000 0.479 134 A N 1.349 124.131 122.820 -0.063 0.000 2.371 134 A HA 0.391 4.709 4.320 -0.004 0.000 0.257 134 A C 0.987 178.547 177.584 -0.040 0.000 1.089 134 A CA 0.038 52.041 52.037 -0.058 0.000 0.794 134 A CB 0.131 19.076 19.000 -0.092 0.000 1.029 134 A HN 0.953 nan 8.150 nan 0.000 0.488 135 D N 1.189 121.572 120.400 -0.028 0.000 2.158 135 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 135 D C 1.401 177.678 176.300 -0.039 0.000 0.995 135 D CA 1.984 55.976 54.000 -0.014 0.000 0.846 135 D CB 0.002 40.794 40.800 -0.014 0.000 0.941 135 D HN 0.749 nan 8.370 nan 0.000 0.456 136 E N 0.348 120.497 120.200 -0.084 0.000 2.358 136 E HA 0.126 4.473 4.350 -0.004 0.000 0.195 136 E C 0.581 177.034 176.600 -0.245 0.000 1.010 136 E CA 0.227 56.542 56.400 -0.142 0.000 0.856 136 E CB -0.052 29.557 29.700 -0.153 0.000 0.795 136 E HN 0.204 nan 8.360 nan 0.000 0.504 137 A N 0.744 123.414 122.820 -0.249 0.000 2.531 137 A HA 0.237 4.555 4.320 -0.004 0.000 0.236 137 A C 0.169 177.505 177.584 -0.414 0.000 1.062 137 A CA 0.288 52.069 52.037 -0.425 0.000 0.760 137 A CB 0.300 19.022 19.000 -0.463 0.000 0.995 137 A HN 0.034 nan 8.150 nan 0.000 0.501 138 T N 2.318 116.518 114.554 -0.590 0.000 2.824 138 T HA 0.620 4.968 4.350 -0.004 0.000 0.282 138 T C -0.897 173.401 174.700 -0.671 0.000 0.993 138 T CA 0.061 61.932 62.100 -0.382 0.000 0.967 138 T CB 0.488 69.299 68.868 -0.096 0.000 0.960 138 T HN 0.372 nan 8.240 nan 0.000 0.441 139 F N 0.887 120.417 119.950 -0.699 0.000 2.556 139 F HA 0.842 5.367 4.527 -0.003 0.000 0.327 139 F C 0.840 176.177 175.800 -0.772 0.000 1.059 139 F CA -0.544 56.922 58.000 -0.890 0.000 0.953 139 F CB 2.442 40.658 39.000 -1.307 0.000 1.227 139 F HN 0.797 nan 8.300 nan 0.000 0.478 140 G N 1.342 110.039 108.800 -0.171 0.000 2.596 140 G HA2 0.470 4.427 3.960 -0.004 0.000 0.296 140 G HA3 0.470 4.427 3.960 -0.004 0.000 0.296 140 G C -2.431 172.649 174.900 0.299 0.000 1.513 140 G CA -0.756 44.437 45.100 0.155 0.000 0.851 140 G HN 0.356 nan 8.290 nan 0.000 0.548 141 L N 2.906 124.220 121.223 0.153 0.000 2.417 141 L HA 0.342 4.679 4.340 -0.004 0.000 0.258 141 L C 1.641 178.588 176.870 0.127 0.000 1.088 141 L CA -0.240 54.598 54.840 -0.005 0.000 0.975 141 L CB 0.214 42.172 42.059 -0.169 0.000 1.341 141 L HN 0.758 nan 8.230 nan 0.000 0.431 142 S N -0.687 115.145 115.700 0.220 0.000 2.575 142 S HA 0.014 4.482 4.470 -0.004 0.000 0.215 142 S C 1.263 175.983 174.600 0.199 0.000 0.966 142 S CA -0.212 58.119 58.200 0.218 0.000 0.911 142 S CB 0.245 63.589 63.200 0.239 0.000 0.780 142 S HN 0.471 nan 8.310 nan 0.000 0.514 143 E N 1.625 121.905 120.200 0.132 0.000 2.108 143 E HA -0.192 4.156 4.350 -0.004 0.000 0.203 143 E C 1.668 178.335 176.600 0.112 0.000 1.022 143 E CA 1.567 58.029 56.400 0.105 0.000 0.823 143 E CB -0.483 29.239 29.700 0.037 0.000 0.744 143 E HN 0.528 nan 8.360 nan 0.000 0.456 144 I N 1.364 121.974 120.570 0.067 0.000 2.264 144 I HA -0.268 3.900 4.170 -0.004 0.000 0.248 144 I C 1.206 177.342 176.117 0.032 0.000 1.111 144 I CA 1.519 62.840 61.300 0.035 0.000 1.382 144 I CB -0.255 37.747 38.000 0.003 0.000 1.060 144 I HN 0.074 nan 8.210 nan 0.000 0.418 145 N N -0.886 117.840 118.700 0.044 0.000 2.459 145 N HA -0.127 4.611 4.740 -0.004 0.000 0.181 145 N C 1.205 176.640 175.510 -0.125 0.000 1.046 145 N CA 0.941 53.971 53.050 -0.034 0.000 0.904 145 N CB -0.264 38.199 38.487 -0.040 0.000 0.964 145 N HN 0.485 nan 8.380 nan 0.000 0.444 146 Y N -0.263 120.023 120.300 -0.024 0.000 2.457 146 Y HA 0.269 4.817 4.550 -0.004 0.000 0.263 146 Y C 1.425 177.314 175.900 -0.018 0.000 1.164 146 Y CA 0.086 58.172 58.100 -0.025 0.000 1.274 146 Y CB 0.421 38.866 38.460 -0.025 0.000 1.097 146 Y HN 0.083 nan 8.280 nan 0.000 0.523 147 G N 1.537 110.393 108.800 0.092 0.000 2.171 147 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.238 147 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.238 147 G C -0.132 174.800 174.900 0.054 0.000 1.039 147 G CA 0.298 45.427 45.100 0.049 0.000 0.759 147 G HN 0.432 nan 8.290 nan 0.000 0.501 148 I N -2.970 117.638 120.570 0.062 0.000 2.769 148 I HA 0.804 4.971 4.170 -0.004 0.000 0.298 148 I C -2.328 173.801 176.117 0.020 0.000 1.128 148 I CA -3.207 58.115 61.300 0.037 0.000 1.031 148 I CB 2.367 40.387 38.000 0.032 0.000 1.235 148 I HN -0.084 nan 8.210 nan 0.000 0.423 149 P HA 0.300 nan 4.420 nan 0.000 0.273 149 P C -2.666 174.626 177.300 -0.014 0.000 1.250 149 P CA -1.428 61.667 63.100 -0.008 0.000 0.793 149 P CB -0.630 31.062 31.700 -0.013 0.000 1.011 150 P HA 0.115 nan 4.420 nan 0.000 0.264 150 P C 0.420 177.701 177.300 -0.032 0.000 1.193 150 P CA 0.594 63.673 63.100 -0.034 0.000 0.763 150 P CB -0.037 31.628 31.700 -0.059 0.000 0.810 151 G N 2.202 110.984 108.800 -0.029 0.000 2.488 151 G HA2 0.328 4.285 3.960 -0.004 0.000 0.318 151 G HA3 0.328 4.285 3.960 -0.004 0.000 0.318 151 G C 0.136 175.026 174.900 -0.018 0.000 1.188 151 G CA -0.312 44.770 45.100 -0.030 0.000 0.944 151 G HN 0.714 nan 8.290 nan 0.000 0.495 152 N N -1.887 116.811 118.700 -0.003 0.000 1.191 152 N HA -0.227 4.510 4.740 -0.004 0.000 0.120 152 N C 0.601 176.081 175.510 -0.051 0.000 0.826 152 N CA 1.086 54.152 53.050 0.026 0.000 0.876 152 N CB -0.813 37.719 38.487 0.074 0.000 1.050 152 N HN 0.279 nan 8.380 nan 0.000 0.603 153 L N 1.762 122.919 121.223 -0.111 0.000 2.667 153 L HA 0.156 4.493 4.340 -0.004 0.000 0.232 153 L C 2.060 178.844 176.870 -0.144 0.000 1.138 153 L CA 0.325 55.006 54.840 -0.264 0.000 0.921 153 L CB -0.586 41.072 42.059 -0.670 0.000 1.180 153 L HN 0.384 nan 8.230 nan 0.000 0.487 154 V N -0.014 119.868 119.914 -0.052 0.000 2.278 154 V HA -0.339 3.779 4.120 -0.004 0.000 0.251 154 V C 2.462 178.533 176.094 -0.038 0.000 1.062 154 V CA 2.293 64.593 62.300 -0.000 0.000 1.038 154 V CB -0.574 31.243 31.823 -0.010 0.000 0.646 154 V HN 0.466 nan 8.190 nan 0.000 0.447 155 S N -1.032 114.626 115.700 -0.069 0.000 2.428 155 S HA -0.144 4.324 4.470 -0.004 0.000 0.230 155 S C 1.967 176.526 174.600 -0.068 0.000 1.014 155 S CA 1.272 59.430 58.200 -0.070 0.000 0.957 155 S CB -0.225 62.933 63.200 -0.070 0.000 0.784 155 S HN 0.492 nan 8.310 nan 0.000 0.499 156 K N 2.474 122.815 120.400 -0.099 0.000 2.116 156 K HA 0.234 4.552 4.320 -0.004 0.000 0.203 156 K C 1.951 178.506 176.600 -0.075 0.000 1.052 156 K CA 1.122 57.342 56.287 -0.111 0.000 0.952 156 K CB -0.727 31.660 32.500 -0.189 0.000 0.729 156 K HN 0.200 nan 8.250 nan 0.000 0.446 157 A N 0.825 123.613 122.820 -0.054 0.000 1.902 157 A HA -0.161 4.157 4.320 -0.004 0.000 0.217 157 A C 2.081 179.708 177.584 0.071 0.000 1.181 157 A CA 1.783 53.832 52.037 0.020 0.000 0.623 157 A CB -0.477 18.573 19.000 0.084 0.000 0.818 157 A HN 0.254 nan 8.150 nan 0.000 0.443 158 M N -0.366 119.278 119.600 0.074 0.000 2.065 158 M HA -0.170 4.307 4.480 -0.004 0.000 0.259 158 M C 2.606 178.923 176.300 0.028 0.000 1.071 158 M CA 1.819 57.158 55.300 0.065 0.000 1.109 158 M CB -1.700 30.910 32.600 0.017 0.000 1.313 158 M HN 0.478 nan 8.290 nan 0.000 0.408 159 A N 0.328 123.148 122.820 -0.000 0.000 1.958 159 A HA -0.233 4.085 4.320 -0.004 0.000 0.221 159 A C 1.856 179.445 177.584 0.009 0.000 1.178 159 A CA 2.352 54.390 52.037 0.001 0.000 0.642 159 A CB -0.917 18.074 19.000 -0.014 0.000 0.816 159 A HN 0.484 nan 8.150 nan 0.000 0.453 160 D N -1.446 118.957 120.400 0.004 0.000 2.224 160 D HA -0.055 4.582 4.640 -0.004 0.000 0.205 160 D C 2.101 178.421 176.300 0.034 0.000 0.965 160 D CA 1.919 55.927 54.000 0.012 0.000 0.852 160 D CB -0.078 40.724 40.800 0.004 0.000 0.947 160 D HN 0.685 nan 8.370 nan 0.000 0.494 161 T N -3.438 111.135 114.554 0.032 0.000 2.964 161 T HA 0.243 4.590 4.350 -0.004 0.000 0.249 161 T C 0.617 175.322 174.700 0.008 0.000 1.000 161 T CA -0.253 61.862 62.100 0.025 0.000 0.992 161 T CB 0.441 69.320 68.868 0.018 0.000 1.087 161 T HN -0.186 nan 8.240 nan 0.000 0.489 162 V N 1.838 121.760 119.914 0.013 0.000 2.555 162 V HA 0.766 4.883 4.120 -0.004 0.000 0.302 162 V C 1.002 177.107 176.094 0.018 0.000 1.038 162 V CA -1.066 61.233 62.300 -0.003 0.000 0.887 162 V CB 1.350 33.164 31.823 -0.014 0.000 0.991 162 V HN 0.554 nan 8.190 nan 0.000 0.434 163 G N 0.561 109.371 108.800 0.017 0.000 2.554 163 G HA2 0.083 4.041 3.960 -0.004 0.000 0.238 163 G HA3 0.083 4.041 3.960 -0.004 0.000 0.238 163 G C 0.707 175.656 174.900 0.082 0.000 1.259 163 G CA 0.502 45.631 45.100 0.049 0.000 0.843 163 G HN 1.058 nan 8.290 nan 0.000 0.582 164 H N 0.692 119.762 119.070 -0.000 0.000 2.321 164 H HA -0.131 4.423 4.556 -0.003 0.000 0.295 164 H C 2.567 177.900 175.328 0.008 0.000 1.102 164 H CA 2.211 58.261 56.048 0.002 0.000 1.266 164 H CB 0.296 30.056 29.762 -0.003 0.000 1.363 164 H HN 0.352 nan 8.280 nan 0.000 0.492 165 R N 0.212 120.793 120.500 0.134 0.000 2.075 165 R HA -0.048 4.290 4.340 -0.004 0.000 0.226 165 R C 2.495 178.807 176.300 0.020 0.000 1.114 165 R CA 1.492 57.635 56.100 0.072 0.000 0.972 165 R CB -0.495 29.844 30.300 0.066 0.000 0.869 165 R HN 0.615 nan 8.270 nan 0.000 0.437 166 Q N -0.071 119.743 119.800 0.023 0.000 2.079 166 Q HA -0.056 4.282 4.340 -0.004 0.000 0.200 166 Q C 2.197 178.280 176.000 0.138 0.000 0.974 166 Q CA 1.561 57.398 55.803 0.057 0.000 0.840 166 Q CB -0.054 28.713 28.738 0.048 0.000 0.898 166 Q HN 0.179 nan 8.270 nan 0.000 0.430 167 S N 1.024 116.760 115.700 0.060 0.000 2.353 167 S HA -0.147 4.320 4.470 -0.004 0.000 0.222 167 S C 1.945 176.552 174.600 0.011 0.000 1.035 167 S CA 1.032 59.257 58.200 0.041 0.000 1.025 167 S CB -0.340 62.843 63.200 -0.029 0.000 0.902 167 S HN 0.271 nan 8.310 nan 0.000 0.440 168 L N -0.259 120.920 121.223 -0.074 0.000 2.013 168 L HA -0.202 4.136 4.340 -0.004 0.000 0.212 168 L C 2.323 179.162 176.870 -0.052 0.000 1.073 168 L CA 1.897 56.679 54.840 -0.096 0.000 0.753 168 L CB -0.592 41.367 42.059 -0.166 0.000 0.890 168 L HN 0.389 nan 8.230 nan 0.000 0.432 169 Y N -0.479 119.723 120.300 -0.164 0.000 2.097 169 Y HA -0.359 4.188 4.550 -0.004 0.000 0.282 169 Y C 2.442 178.168 175.900 -0.290 0.000 1.152 169 Y CA 1.927 59.867 58.100 -0.267 0.000 1.136 169 Y CB -0.380 37.833 38.460 -0.412 0.000 0.975 169 Y HN 0.056 nan 8.280 nan 0.000 0.498 170 Y N -0.551 119.786 120.300 0.060 0.000 2.314 170 Y HA -0.154 4.394 4.550 -0.004 0.000 0.293 170 Y C 2.279 178.155 175.900 -0.041 0.000 1.129 170 Y CA 1.447 59.569 58.100 0.036 0.000 1.201 170 Y CB -0.467 38.078 38.460 0.142 0.000 0.999 170 Y HN 0.149 nan 8.280 nan 0.000 0.541 171 I N -1.016 119.579 120.570 0.042 0.000 2.277 171 I HA -0.286 3.881 4.170 -0.004 0.000 0.243 171 I C 2.159 178.241 176.117 -0.058 0.000 1.094 171 I CA 1.316 62.603 61.300 -0.022 0.000 1.393 171 I CB -0.231 37.739 38.000 -0.049 0.000 1.078 171 I HN 0.168 nan 8.210 nan 0.000 0.417 172 M N -0.362 119.175 119.600 -0.105 0.000 2.288 172 M HA -0.116 4.362 4.480 -0.004 0.000 0.266 172 M C 2.288 178.498 176.300 -0.149 0.000 1.072 172 M CA 1.928 57.157 55.300 -0.118 0.000 1.132 172 M CB -0.425 32.100 32.600 -0.125 0.000 1.386 172 M HN 0.382 nan 8.290 nan 0.000 0.432 173 T N -3.405 110.997 114.554 -0.253 0.000 3.051 173 T HA 0.244 4.592 4.350 -0.004 0.000 0.255 173 T C 1.574 176.216 174.700 -0.097 0.000 1.085 173 T CA 0.778 62.728 62.100 -0.249 0.000 1.109 173 T CB 0.009 68.577 68.868 -0.500 0.000 0.921 173 T HN 0.560 nan 8.240 nan 0.000 0.488 174 G N 1.774 110.565 108.800 -0.015 0.000 2.155 174 G HA2 -0.280 3.677 3.960 -0.004 0.000 0.257 174 G HA3 -0.280 3.677 3.960 -0.004 0.000 0.257 174 G C 0.018 175.027 174.900 0.183 0.000 0.983 174 G CA 0.389 45.547 45.100 0.096 0.000 0.676 174 G HN 0.704 nan 8.290 nan 0.000 0.528 175 K N 1.229 121.745 120.400 0.194 0.000 2.355 175 K HA 0.429 4.746 4.320 -0.004 0.000 0.270 175 K C 1.208 178.115 176.600 0.512 0.000 1.003 175 K CA 0.628 57.109 56.287 0.324 0.000 0.957 175 K CB 0.440 33.122 32.500 0.303 0.000 0.939 175 K HN 0.389 nan 8.250 nan 0.000 0.482 176 T N -0.433 114.371 114.554 0.416 0.000 2.918 176 T HA 0.587 4.935 4.350 -0.004 0.000 0.283 176 T C -0.290 174.653 174.700 0.406 0.000 1.001 176 T CA -0.814 61.475 62.100 0.316 0.000 1.041 176 T CB 0.272 69.294 68.868 0.257 0.000 1.028 176 T HN 0.449 nan 8.240 nan 0.000 0.511 177 F N -1.533 118.510 119.950 0.156 0.000 2.613 177 F HA 0.819 5.344 4.527 -0.003 0.000 0.310 177 F C 0.135 176.021 175.800 0.143 0.000 1.085 177 F CA -1.429 56.625 58.000 0.090 0.000 0.945 177 F CB 0.859 39.771 39.000 -0.147 0.000 1.298 177 F HN 0.904 nan 8.300 nan 0.000 0.455 178 G N 0.228 109.187 108.800 0.265 0.000 2.525 178 G HA2 0.421 4.379 3.960 -0.004 0.000 0.287 178 G HA3 0.421 4.379 3.960 -0.004 0.000 0.287 178 G C 0.725 175.779 174.900 0.257 0.000 1.350 178 G CA -0.541 44.673 45.100 0.190 0.000 1.039 178 G HN 1.127 nan 8.290 nan 0.000 0.513 179 G N -1.294 107.617 108.800 0.186 0.000 2.408 179 G HA2 -0.124 3.834 3.960 -0.004 0.000 0.217 179 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.217 179 G C 1.633 176.578 174.900 0.075 0.000 1.150 179 G CA 0.810 46.019 45.100 0.183 0.000 0.776 179 G HN 0.431 nan 8.290 nan 0.000 0.542 180 Q N 0.272 120.107 119.800 0.058 0.000 2.084 180 Q HA -0.090 4.248 4.340 -0.004 0.000 0.202 180 Q C 2.499 178.506 176.000 0.013 0.000 0.978 180 Q CA 1.511 57.329 55.803 0.025 0.000 0.844 180 Q CB -0.279 28.474 28.738 0.025 0.000 0.898 180 Q HN 0.429 nan 8.270 nan 0.000 0.426 181 K N 1.058 121.488 120.400 0.050 0.000 2.026 181 K HA -0.066 4.252 4.320 -0.004 0.000 0.208 181 K C 1.899 178.445 176.600 -0.090 0.000 1.048 181 K CA 1.490 57.783 56.287 0.011 0.000 0.929 181 K CB -0.625 31.930 32.500 0.092 0.000 0.713 181 K HN 0.119 nan 8.250 nan 0.000 0.439 182 A N 0.672 123.478 122.820 -0.023 0.000 1.892 182 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 182 A C 2.424 179.886 177.584 -0.203 0.000 1.188 182 A CA 2.563 54.470 52.037 -0.217 0.000 0.631 182 A CB -1.275 17.356 19.000 -0.614 0.000 0.822 182 A HN 0.470 nan 8.150 nan 0.000 0.447 183 A N -0.713 122.031 122.820 -0.127 0.000 1.898 183 A HA -0.130 4.188 4.320 -0.004 0.000 0.216 183 A C 1.906 179.437 177.584 -0.088 0.000 1.181 183 A CA 1.679 53.657 52.037 -0.099 0.000 0.620 183 A CB -0.523 18.439 19.000 -0.063 0.000 0.819 183 A HN 0.629 nan 8.150 nan 0.000 0.442 184 E N -0.335 119.816 120.200 -0.081 0.000 2.085 184 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 184 E C 2.113 178.661 176.600 -0.088 0.000 0.994 184 E CA 1.841 58.199 56.400 -0.071 0.000 0.801 184 E CB -0.312 29.353 29.700 -0.059 0.000 0.743 184 E HN 0.889 nan 8.360 nan 0.000 0.453 185 M N -2.403 117.116 119.600 -0.134 0.000 2.558 185 M HA 0.222 4.700 4.480 -0.004 0.000 0.255 185 M C 1.217 177.451 176.300 -0.111 0.000 1.113 185 M CA 1.453 56.668 55.300 -0.141 0.000 1.097 185 M CB 0.667 33.126 32.600 -0.236 0.000 1.426 185 M HN 0.126 nan 8.290 nan 0.000 0.488 186 G N 1.467 110.202 108.800 -0.108 0.000 2.159 186 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.227 186 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.227 186 G C 0.362 175.212 174.900 -0.084 0.000 0.986 186 G CA 0.289 45.343 45.100 -0.077 0.000 0.651 186 G HN 0.479 nan 8.290 nan 0.000 0.523 187 L N 0.646 121.792 121.223 -0.129 0.000 2.141 187 L HA 0.461 4.798 4.340 -0.004 0.000 0.209 187 L C 1.464 178.236 176.870 -0.163 0.000 1.094 187 L CA 2.248 57.003 54.840 -0.142 0.000 0.763 187 L CB 0.074 42.005 42.059 -0.213 0.000 0.908 187 L HN 0.942 nan 8.230 nan 0.000 0.437 188 V N -4.661 115.153 119.914 -0.168 0.000 3.074 188 V HA 0.482 4.599 4.120 -0.004 0.000 0.314 188 V C 0.695 176.731 176.094 -0.096 0.000 1.117 188 V CA -0.619 61.598 62.300 -0.138 0.000 1.014 188 V CB 1.438 33.171 31.823 -0.150 0.000 1.057 188 V HN 0.103 nan 8.190 nan 0.000 0.438 189 N N 0.470 119.124 118.700 -0.077 0.000 2.188 189 N HA 0.080 4.817 4.740 -0.004 0.000 0.184 189 N C 0.314 175.791 175.510 -0.056 0.000 1.018 189 N CA 1.562 54.575 53.050 -0.062 0.000 0.858 189 N CB 0.114 38.569 38.487 -0.054 0.000 0.989 189 N HN 0.882 nan 8.380 nan 0.000 0.426 190 E N -1.104 119.063 120.200 -0.055 0.000 2.380 190 E HA 0.275 4.623 4.350 -0.004 0.000 0.281 190 E C -1.815 174.762 176.600 -0.038 0.000 0.999 190 E CA -0.352 56.023 56.400 -0.042 0.000 0.800 190 E CB 1.506 31.186 29.700 -0.033 0.000 1.228 190 E HN -0.069 nan 8.360 nan 0.000 0.436 191 S N 2.142 117.826 115.700 -0.028 0.000 2.502 191 S HA 0.729 5.197 4.470 -0.004 0.000 0.304 191 S C -0.984 173.608 174.600 -0.014 0.000 1.097 191 S CA -0.428 57.762 58.200 -0.016 0.000 1.045 191 S CB 1.115 64.312 63.200 -0.005 0.000 1.019 191 S HN 0.483 nan 8.310 nan 0.000 0.481 192 V N 2.358 122.263 119.914 -0.014 0.000 3.130 192 V HA 0.799 4.916 4.120 -0.004 0.000 0.310 192 V C -3.085 173.000 176.094 -0.016 0.000 1.158 192 V CA -2.858 59.434 62.300 -0.013 0.000 1.029 192 V CB 1.202 33.019 31.823 -0.010 0.000 1.057 192 V HN 0.621 nan 8.190 nan 0.000 0.436 193 P HA 0.100 nan 4.420 nan 0.000 0.265 193 P C 0.782 178.069 177.300 -0.023 0.000 1.187 193 P CA 0.013 63.102 63.100 -0.019 0.000 0.766 193 P CB 0.520 32.212 31.700 -0.014 0.000 0.820 194 L N 4.985 126.188 121.223 -0.034 0.000 2.010 194 L HA -0.298 4.040 4.340 -0.004 0.000 0.219 194 L C 2.078 178.934 176.870 -0.023 0.000 1.077 194 L CA 2.605 57.423 54.840 -0.037 0.000 0.773 194 L CB -1.672 40.356 42.059 -0.052 0.000 0.892 194 L HN 0.465 nan 8.230 nan 0.000 0.436 195 A N -1.912 120.896 122.820 -0.019 0.000 2.186 195 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 195 A C 2.074 179.654 177.584 -0.007 0.000 1.159 195 A CA 1.821 53.850 52.037 -0.013 0.000 0.680 195 A CB -0.452 18.541 19.000 -0.012 0.000 0.787 195 A HN 0.758 nan 8.150 nan 0.000 0.467 196 Q N -1.691 118.106 119.800 -0.005 0.000 2.246 196 Q HA 0.169 4.507 4.340 -0.004 0.000 0.222 196 Q C 1.509 177.514 176.000 0.009 0.000 0.851 196 Q CA -0.280 55.524 55.803 0.002 0.000 0.945 196 Q CB 0.148 28.886 28.738 -0.001 0.000 1.122 196 Q HN 0.510 nan 8.270 nan 0.000 0.508 197 L N 1.646 122.873 121.223 0.007 0.000 1.978 197 L HA -0.266 4.071 4.340 -0.004 0.000 0.218 197 L C 2.319 179.217 176.870 0.046 0.000 1.075 197 L CA 2.084 56.934 54.840 0.017 0.000 0.767 197 L CB -0.492 41.573 42.059 0.010 0.000 0.890 197 L HN 0.116 nan 8.230 nan 0.000 0.434 198 R N -0.493 120.038 120.500 0.052 0.000 2.070 198 R HA -0.211 4.127 4.340 -0.004 0.000 0.232 198 R C 2.280 178.639 176.300 0.098 0.000 1.138 198 R CA 1.825 57.979 56.100 0.090 0.000 0.936 198 R CB -0.349 29.974 30.300 0.037 0.000 0.839 198 R HN 0.757 nan 8.270 nan 0.000 0.429 199 E N -0.317 119.917 120.200 0.058 0.000 2.118 199 E HA -0.164 4.184 4.350 -0.004 0.000 0.195 199 E C 1.842 178.471 176.600 0.048 0.000 0.992 199 E CA 1.601 58.032 56.400 0.052 0.000 0.804 199 E CB -0.364 29.354 29.700 0.030 0.000 0.741 199 E HN 0.167 nan 8.360 nan 0.000 0.458 200 V N 1.579 121.515 119.914 0.037 0.000 2.358 200 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 200 V C 2.386 178.499 176.094 0.031 0.000 1.047 200 V CA 2.221 64.536 62.300 0.025 0.000 1.035 200 V CB -0.726 31.105 31.823 0.012 0.000 0.658 200 V HN 0.432 nan 8.190 nan 0.000 0.452 201 T N 0.225 114.809 114.554 0.051 0.000 2.746 201 T HA -0.132 4.216 4.350 -0.004 0.000 0.267 201 T C 1.824 176.553 174.700 0.048 0.000 1.039 201 T CA 1.749 63.879 62.100 0.050 0.000 1.142 201 T CB -0.262 68.658 68.868 0.087 0.000 0.866 201 T HN 0.333 nan 8.240 nan 0.000 0.444 202 I N 0.712 121.339 120.570 0.094 0.000 2.252 202 I HA -0.140 4.027 4.170 -0.004 0.000 0.245 202 I C 2.748 178.896 176.117 0.053 0.000 1.102 202 I CA 1.265 62.625 61.300 0.100 0.000 1.385 202 I CB -0.304 37.789 38.000 0.155 0.000 1.064 202 I HN 0.320 nan 8.210 nan 0.000 0.414 203 E N 0.933 121.158 120.200 0.042 0.000 2.085 203 E HA -0.289 4.059 4.350 -0.004 0.000 0.194 203 E C 2.203 178.811 176.600 0.013 0.000 0.994 203 E CA 1.437 57.852 56.400 0.025 0.000 0.801 203 E CB -0.026 29.686 29.700 0.020 0.000 0.743 203 E HN 0.309 nan 8.360 nan 0.000 0.453 204 L N 0.718 121.946 121.223 0.008 0.000 2.027 204 L HA -0.051 4.286 4.340 -0.004 0.000 0.206 204 L C 2.250 179.115 176.870 -0.009 0.000 1.074 204 L CA 2.224 57.062 54.840 -0.004 0.000 0.745 204 L CB -0.800 41.254 42.059 -0.009 0.000 0.898 204 L HN 0.145 nan 8.230 nan 0.000 0.433 205 A N -0.342 122.470 122.820 -0.013 0.000 1.940 205 A HA -0.221 4.097 4.320 -0.004 0.000 0.219 205 A C 2.420 179.998 177.584 -0.009 0.000 1.176 205 A CA 1.796 53.818 52.037 -0.026 0.000 0.631 205 A CB -0.573 18.390 19.000 -0.063 0.000 0.814 205 A HN 0.528 nan 8.150 nan 0.000 0.446 206 R N -0.846 119.657 120.500 0.005 0.000 2.096 206 R HA -0.159 4.178 4.340 -0.004 0.000 0.235 206 R C 2.189 178.491 176.300 0.004 0.000 1.127 206 R CA 1.555 57.661 56.100 0.011 0.000 0.968 206 R CB -0.467 29.844 30.300 0.019 0.000 0.861 206 R HN 0.754 nan 8.270 nan 0.000 0.440 207 N N 0.668 119.368 118.700 -0.000 0.000 2.120 207 N HA -0.131 4.607 4.740 -0.004 0.000 0.188 207 N C 1.687 177.192 175.510 -0.008 0.000 1.024 207 N CA 0.926 53.974 53.050 -0.004 0.000 0.852 207 N CB 0.029 38.511 38.487 -0.008 0.000 1.003 207 N HN 0.111 nan 8.380 nan 0.000 0.424 208 L N 0.123 121.341 121.223 -0.009 0.000 2.072 208 L HA -0.061 4.277 4.340 -0.004 0.000 0.205 208 L C 2.097 178.963 176.870 -0.007 0.000 1.079 208 L CA 0.543 55.377 54.840 -0.010 0.000 0.752 208 L CB -0.514 41.539 42.059 -0.010 0.000 0.906 208 L HN 0.257 nan 8.230 nan 0.000 0.436 209 L N 0.238 121.459 121.223 -0.003 0.000 2.270 209 L HA -0.262 4.076 4.340 -0.004 0.000 0.217 209 L C 2.460 179.331 176.870 0.000 0.000 1.107 209 L CA 1.439 56.280 54.840 0.001 0.000 0.772 209 L CB -0.372 41.692 42.059 0.007 0.000 0.902 209 L HN 0.433 nan 8.230 nan 0.000 0.439 210 E N -0.187 120.011 120.200 -0.002 0.000 2.400 210 E HA -0.028 4.320 4.350 -0.004 0.000 0.195 210 E C 0.326 176.923 176.600 -0.006 0.000 1.012 210 E CA -0.173 56.226 56.400 -0.002 0.000 0.875 210 E CB 0.518 30.218 29.700 -0.001 0.000 0.859 210 E HN 0.159 nan 8.360 nan 0.000 0.498 211 K N 1.614 122.008 120.400 -0.010 0.000 2.202 211 K HA 0.090 4.408 4.320 -0.004 0.000 0.264 211 K C 0.096 176.687 176.600 -0.015 0.000 1.010 211 K CA -0.687 55.591 56.287 -0.014 0.000 0.940 211 K CB 0.219 32.708 32.500 -0.019 0.000 0.983 211 K HN 0.006 nan 8.250 nan 0.000 0.475 212 N N 2.631 121.321 118.700 -0.018 0.000 2.440 212 N HA -0.010 4.728 4.740 -0.004 0.000 0.265 212 N C -1.841 173.652 175.510 -0.028 0.000 1.239 212 N CA -1.205 51.833 53.050 -0.020 0.000 0.909 212 N CB 0.694 39.169 38.487 -0.020 0.000 1.066 212 N HN 0.163 nan 8.380 nan 0.000 0.474 213 P HA -0.107 nan 4.420 nan 0.000 0.217 213 P C 1.430 178.694 177.300 -0.060 0.000 1.150 213 P CA 0.587 63.663 63.100 -0.039 0.000 0.832 213 P CB 0.418 32.098 31.700 -0.032 0.000 0.787 214 V N -0.507 119.375 119.914 -0.053 0.000 2.307 214 V HA -0.183 3.934 4.120 -0.004 0.000 0.245 214 V C 2.435 178.486 176.094 -0.073 0.000 1.045 214 V CA 1.644 63.906 62.300 -0.063 0.000 1.024 214 V CB -1.079 30.718 31.823 -0.043 0.000 0.651 214 V HN -0.048 nan 8.190 nan 0.000 0.449 215 V N -0.319 119.562 119.914 -0.055 0.000 2.287 215 V HA -0.295 3.823 4.120 -0.004 0.000 0.248 215 V C 2.321 178.375 176.094 -0.066 0.000 1.053 215 V CA 2.151 64.419 62.300 -0.053 0.000 1.027 215 V CB -0.607 31.194 31.823 -0.037 0.000 0.646 215 V HN 0.460 nan 8.190 nan 0.000 0.447 216 L N -0.166 121.018 121.223 -0.065 0.000 2.042 216 L HA -0.227 4.111 4.340 -0.004 0.000 0.210 216 L C 2.850 179.655 176.870 -0.109 0.000 1.076 216 L CA 2.052 56.853 54.840 -0.065 0.000 0.749 216 L CB -0.381 41.649 42.059 -0.047 0.000 0.893 216 L HN 0.324 nan 8.230 nan 0.000 0.432 217 R N -0.217 120.178 120.500 -0.175 0.000 2.080 217 R HA -0.216 4.121 4.340 -0.004 0.000 0.236 217 R C 2.240 178.289 176.300 -0.418 0.000 1.137 217 R CA 1.679 57.548 56.100 -0.386 0.000 0.943 217 R CB -0.361 29.724 30.300 -0.359 0.000 0.846 217 R HN 0.449 nan 8.270 nan 0.000 0.431 218 A N 0.808 123.497 122.820 -0.218 0.000 1.892 218 A HA -0.201 4.117 4.320 -0.004 0.000 0.218 218 A C 2.398 179.951 177.584 -0.052 0.000 1.188 218 A CA 2.106 54.073 52.037 -0.116 0.000 0.631 218 A CB -0.964 17.987 19.000 -0.083 0.000 0.822 218 A HN 0.599 nan 8.150 nan 0.000 0.447 219 A N 0.747 123.540 122.820 -0.045 0.000 1.858 219 A HA -0.199 4.118 4.320 -0.004 0.000 0.216 219 A C 2.155 179.782 177.584 0.073 0.000 1.190 219 A CA 2.224 54.263 52.037 0.003 0.000 0.617 219 A CB -0.562 18.427 19.000 -0.017 0.000 0.827 219 A HN 0.736 nan 8.150 nan 0.000 0.443 220 K N -0.912 119.519 120.400 0.051 0.000 2.057 220 K HA -0.164 4.153 4.320 -0.004 0.000 0.206 220 K C 1.793 178.555 176.600 0.271 0.000 1.050 220 K CA 1.618 57.990 56.287 0.142 0.000 0.935 220 K CB -0.708 31.854 32.500 0.104 0.000 0.715 220 K HN 0.714 nan 8.250 nan 0.000 0.439 221 H N 0.338 119.482 119.070 0.123 0.000 2.389 221 H HA -0.020 4.533 4.556 -0.004 0.000 0.299 221 H C 2.413 177.846 175.328 0.175 0.000 1.081 221 H CA 0.523 56.653 56.048 0.137 0.000 1.345 221 H CB -0.001 29.833 29.762 0.120 0.000 1.393 221 H HN 0.524 nan 8.280 nan 0.000 0.520 222 G N 0.538 109.512 108.800 0.290 0.000 2.422 222 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.218 222 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.218 222 G C 1.534 176.580 174.900 0.243 0.000 1.146 222 G CA 0.606 45.883 45.100 0.296 0.000 0.769 222 G HN 0.382 nan 8.290 nan 0.000 0.547 223 F N 1.363 121.370 119.950 0.096 0.000 2.075 223 F HA 0.032 4.556 4.527 -0.004 0.000 0.297 223 F C 2.759 178.583 175.800 0.039 0.000 1.113 223 F CA 1.918 59.943 58.000 0.042 0.000 1.218 223 F CB -0.066 38.946 39.000 0.020 0.000 0.984 223 F HN 0.000 nan 8.300 nan 0.000 0.472 224 K N -0.139 120.257 120.400 -0.007 0.000 2.044 224 K HA -0.274 4.044 4.320 -0.004 0.000 0.210 224 K C 2.233 178.722 176.600 -0.184 0.000 1.049 224 K CA 1.856 58.086 56.287 -0.096 0.000 0.927 224 K CB -0.305 32.247 32.500 0.087 0.000 0.713 224 K HN 0.120 nan 8.250 nan 0.000 0.443 225 R N 1.297 121.733 120.500 -0.106 0.000 2.081 225 R HA -0.139 4.199 4.340 -0.004 0.000 0.235 225 R C 2.470 178.578 176.300 -0.319 0.000 1.131 225 R CA 1.954 57.919 56.100 -0.224 0.000 0.960 225 R CB -0.883 29.224 30.300 -0.323 0.000 0.856 225 R HN 0.529 nan 8.270 nan 0.000 0.436 226 C N 0.452 119.598 119.300 -0.258 0.000 2.419 226 C HA 0.083 4.540 4.460 -0.004 0.000 0.283 226 C C 2.085 176.895 174.990 -0.299 0.000 1.373 226 C CA 0.308 59.175 59.018 -0.252 0.000 1.781 226 C CB -0.981 26.663 27.740 -0.161 0.000 1.886 226 C HN 0.437 nan 8.230 nan 0.000 0.520 227 R N 1.302 121.573 120.500 -0.381 0.000 2.200 227 R HA -0.088 4.250 4.340 -0.004 0.000 0.234 227 R C 1.903 178.093 176.300 -0.184 0.000 1.127 227 R CA 1.717 57.639 56.100 -0.296 0.000 0.989 227 R CB -0.387 29.711 30.300 -0.337 0.000 0.869 227 R HN 0.735 nan 8.270 nan 0.000 0.459 228 E N -0.063 120.022 120.200 -0.192 0.000 2.478 228 E HA 0.037 4.385 4.350 -0.004 0.000 0.194 228 E C -0.329 176.197 176.600 -0.124 0.000 1.045 228 E CA 0.186 56.498 56.400 -0.147 0.000 0.868 228 E CB 0.358 29.958 29.700 -0.166 0.000 0.885 228 E HN -0.005 nan 8.360 nan 0.000 0.505 229 L N 0.369 121.513 121.223 -0.131 0.000 2.354 229 L HA 0.220 4.558 4.340 -0.004 0.000 0.264 229 L C 0.404 177.254 176.870 -0.033 0.000 1.008 229 L CA -0.750 54.032 54.840 -0.096 0.000 0.819 229 L CB 1.863 43.832 42.059 -0.151 0.000 1.339 229 L HN -0.092 nan 8.230 nan 0.000 0.420 230 T N -2.855 111.717 114.554 0.030 0.000 2.754 230 T HA 0.091 4.439 4.350 -0.004 0.000 0.286 230 T C 0.929 175.730 174.700 0.167 0.000 0.997 230 T CA -0.027 62.154 62.100 0.135 0.000 0.982 230 T CB 0.404 69.348 68.868 0.127 0.000 1.027 230 T HN 0.454 nan 8.240 nan 0.000 0.529 231 W N 0.814 122.115 121.300 0.001 0.000 2.358 231 W HA 0.067 4.726 4.660 -0.002 0.000 0.303 231 W C 2.411 178.946 176.519 0.027 0.000 1.208 231 W CA 1.161 58.514 57.345 0.013 0.000 1.274 231 W CB -0.764 28.704 29.460 0.012 0.000 1.138 231 W HN 0.814 nan 8.180 nan 0.000 0.515 232 E N -0.246 120.104 120.200 0.250 0.000 2.106 232 E HA -0.193 4.155 4.350 -0.004 0.000 0.192 232 E C 1.952 178.626 176.600 0.123 0.000 0.984 232 E CA 1.390 57.889 56.400 0.164 0.000 0.806 232 E CB -0.689 29.085 29.700 0.123 0.000 0.750 232 E HN 0.370 nan 8.360 nan 0.000 0.458 233 Q N 0.201 120.062 119.800 0.102 0.000 2.124 233 Q HA -0.079 4.258 4.340 -0.004 0.000 0.202 233 Q C 1.655 177.719 176.000 0.106 0.000 0.977 233 Q CA 1.001 56.853 55.803 0.081 0.000 0.850 233 Q CB -0.046 28.716 28.738 0.039 0.000 0.901 233 Q HN 0.230 nan 8.270 nan 0.000 0.429 234 N N 0.455 119.201 118.700 0.077 0.000 2.354 234 N HA -0.124 4.613 4.740 -0.004 0.000 0.179 234 N C 1.462 177.006 175.510 0.056 0.000 1.021 234 N CA 0.616 53.713 53.050 0.078 0.000 0.887 234 N CB 0.059 38.503 38.487 -0.072 0.000 0.974 234 N HN 0.339 nan 8.380 nan 0.000 0.437 235 E N 0.975 121.218 120.200 0.072 0.000 2.070 235 E HA -0.233 4.115 4.350 -0.004 0.000 0.197 235 E C 1.267 177.973 176.600 0.175 0.000 1.004 235 E CA 1.415 57.881 56.400 0.110 0.000 0.805 235 E CB 0.020 29.821 29.700 0.168 0.000 0.744 235 E HN 0.152 nan 8.360 nan 0.000 0.451 236 D N -0.620 119.875 120.400 0.159 0.000 2.084 236 D HA -0.203 4.434 4.640 -0.004 0.000 0.196 236 D C 1.946 178.328 176.300 0.136 0.000 0.985 236 D CA 1.302 55.394 54.000 0.154 0.000 0.826 236 D CB -0.557 40.320 40.800 0.129 0.000 0.978 236 D HN 0.326 nan 8.370 nan 0.000 0.456 237 Y N 0.789 121.110 120.300 0.034 0.000 2.128 237 Y HA -0.142 4.406 4.550 -0.004 0.000 0.284 237 Y C 2.309 178.208 175.900 -0.001 0.000 1.154 237 Y CA 1.650 59.757 58.100 0.012 0.000 1.149 237 Y CB -0.305 38.147 38.460 -0.013 0.000 0.976 237 Y HN -0.010 nan 8.280 nan 0.000 0.505 238 L N -1.280 119.825 121.223 -0.196 0.000 2.109 238 L HA -0.217 4.121 4.340 -0.004 0.000 0.207 238 L C 2.093 178.795 176.870 -0.280 0.000 1.086 238 L CA 1.234 55.886 54.840 -0.313 0.000 0.760 238 L CB -0.612 41.316 42.059 -0.219 0.000 0.910 238 L HN 0.304 nan 8.230 nan 0.000 0.437 239 Y N -0.521 119.709 120.300 -0.117 0.000 2.293 239 Y HA -0.209 4.339 4.550 -0.004 0.000 0.291 239 Y C 2.631 178.465 175.900 -0.110 0.000 1.137 239 Y CA 0.664 58.711 58.100 -0.088 0.000 1.202 239 Y CB -0.209 38.225 38.460 -0.043 0.000 0.990 239 Y HN 0.165 nan 8.280 nan 0.000 0.537 240 A N 0.472 123.297 122.820 0.009 0.000 1.908 240 A HA -0.198 4.119 4.320 -0.004 0.000 0.218 240 A C 2.166 179.679 177.584 -0.119 0.000 1.181 240 A CA 1.610 53.615 52.037 -0.052 0.000 0.627 240 A CB -0.326 18.637 19.000 -0.063 0.000 0.818 240 A HN 0.199 nan 8.150 nan 0.000 0.445 241 K N -0.456 119.788 120.400 -0.261 0.000 2.097 241 K HA -0.097 4.221 4.320 -0.004 0.000 0.205 241 K C 1.914 178.448 176.600 -0.111 0.000 1.050 241 K CA 1.294 57.449 56.287 -0.219 0.000 0.938 241 K CB -0.972 31.333 32.500 -0.325 0.000 0.718 241 K HN 0.497 nan 8.250 nan 0.000 0.442 242 L N 2.057 123.232 121.223 -0.081 0.000 2.017 242 L HA -0.175 4.163 4.340 -0.004 0.000 0.208 242 L C 1.556 178.427 176.870 0.001 0.000 1.073 242 L CA 1.992 56.818 54.840 -0.022 0.000 0.745 242 L CB -0.452 41.626 42.059 0.032 0.000 0.894 242 L HN 0.035 nan 8.230 nan 0.000 0.432 243 D N -0.910 119.499 120.400 0.015 0.000 2.149 243 D HA -0.209 4.428 4.640 -0.004 0.000 0.201 243 D C 2.074 178.370 176.300 -0.007 0.000 0.972 243 D CA 1.249 55.255 54.000 0.010 0.000 0.835 243 D CB -0.112 40.696 40.800 0.014 0.000 0.966 243 D HN 0.565 nan 8.370 nan 0.000 0.476 244 Q N 0.488 120.277 119.800 -0.019 0.000 2.096 244 Q HA -0.167 4.170 4.340 -0.004 0.000 0.204 244 Q C 2.103 178.091 176.000 -0.021 0.000 0.982 244 Q CA 1.557 57.349 55.803 -0.019 0.000 0.850 244 Q CB -0.088 28.634 28.738 -0.026 0.000 0.901 244 Q HN 0.083 nan 8.270 nan 0.000 0.422 245 S N -0.126 115.556 115.700 -0.030 0.000 2.370 245 S HA -0.160 4.307 4.470 -0.004 0.000 0.226 245 S C 1.822 176.410 174.600 -0.020 0.000 1.033 245 S CA 1.299 59.480 58.200 -0.031 0.000 1.011 245 S CB -0.119 63.059 63.200 -0.037 0.000 0.852 245 S HN 0.434 nan 8.310 nan 0.000 0.457 246 R N 0.140 120.632 120.500 -0.013 0.000 2.115 246 R HA 0.019 4.357 4.340 -0.004 0.000 0.230 246 R C 2.335 178.630 176.300 -0.008 0.000 1.111 246 R CA 1.213 57.308 56.100 -0.008 0.000 0.976 246 R CB -0.627 29.672 30.300 -0.002 0.000 0.870 246 R HN 0.383 nan 8.270 nan 0.000 0.445 247 L N 1.038 122.257 121.223 -0.008 0.000 2.046 247 L HA -0.096 4.242 4.340 -0.004 0.000 0.208 247 L C 1.792 178.657 176.870 -0.007 0.000 1.077 247 L CA 1.721 56.557 54.840 -0.007 0.000 0.747 247 L CB -0.055 42.001 42.059 -0.005 0.000 0.896 247 L HN 0.102 nan 8.230 nan 0.000 0.432 248 L N -0.515 120.702 121.223 -0.010 0.000 2.607 248 L HA 0.135 4.473 4.340 -0.004 0.000 0.228 248 L C 0.201 177.063 176.870 -0.014 0.000 1.123 248 L CA -0.373 54.460 54.840 -0.011 0.000 0.890 248 L CB -0.563 41.488 42.059 -0.013 0.000 1.103 248 L HN 0.370 nan 8.230 nan 0.000 0.468 249 D N 0.251 120.643 120.400 -0.014 0.000 2.383 249 D HA 0.591 5.229 4.640 -0.004 0.000 0.248 249 D C 0.074 176.366 176.300 -0.012 0.000 1.170 249 D CA 0.364 54.354 54.000 -0.016 0.000 0.977 249 D CB 1.168 41.958 40.800 -0.018 0.000 1.120 249 D HN 0.104 nan 8.370 nan 0.000 0.481 250 T N 0.000 114.546 114.554 -0.013 0.000 3.816 250 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 250 T CA 0.000 nan 62.100 nan 0.000 1.349 250 T CB 0.000 nan 68.868 nan 0.000 0.612 250 T HN 0.000 nan 8.240 nan 0.000 0.658