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 1uai_1_A DATA FIRST_RESID 2 DATA SEQUENCE EPcDYPAQQL DLTDWKVTLP IGSSGKPSEI EQPALDTFAT APWFQVNAKc DATA SEQUENCE TGVQFRAAVN GVTTSGSGYP RSELREMTDG GEEKASWSAT SGTHTMVFRE DATA SEQUENCE AFNHLPEVKP HLVGAQIHDG DDDVTVFRLE GTSLYITKGD DTHHKLVTSD DATA SEQUENCE YKLNTVFEGK FVVSGGKIKV YYNGVLQTTI SHTSSGNYFK AGAYTQANcS DATA SEQUENCE NSSPcSSSNY GQVSLYKLQV THS 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.580 176.600 -0.034 0.000 1.382 2 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 2 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 3 P HA 0.442 nan 4.420 nan 0.000 0.304 3 P C 0.217 177.474 177.300 -0.073 0.000 1.747 3 P CA -0.029 63.050 63.100 -0.036 0.000 1.355 3 P CB -0.223 31.467 31.700 -0.018 0.000 1.657 4 c N -0.698 117.839 118.600 -0.106 0.000 2.791 4 c HA 0.186 4.754 4.570 -0.003 0.000 0.270 4 c C 1.676 175.629 174.090 -0.227 0.000 1.257 4 c CA -0.107 56.136 56.329 -0.144 0.000 1.699 4 c CB -0.437 42.001 42.510 -0.121 0.000 1.904 4 c HN 0.295 nan 8.230 nan 0.000 0.603 5 D N -0.068 120.149 120.400 -0.304 0.000 2.262 5 D HA 0.077 4.715 4.640 -0.003 0.000 0.212 5 D C -0.127 175.726 176.300 -0.746 0.000 0.964 5 D CA 1.228 54.881 54.000 -0.579 0.000 0.875 5 D CB 0.208 40.537 40.800 -0.784 0.000 0.996 5 D HN 0.444 nan 8.370 nan 0.000 0.497 6 Y N -1.228 118.988 120.300 -0.140 0.000 2.477 6 Y HA 0.296 4.844 4.550 -0.003 0.000 0.347 6 Y C -1.780 173.992 175.900 -0.213 0.000 0.981 6 Y CA -2.499 55.498 58.100 -0.172 0.000 1.033 6 Y CB 1.652 40.066 38.460 -0.077 0.000 1.245 6 Y HN -0.282 nan 8.280 nan 0.000 0.455 7 P HA -0.216 nan 4.420 nan 0.000 0.217 7 P C 1.114 178.374 177.300 -0.067 0.000 1.148 7 P CA 2.463 65.375 63.100 -0.314 0.000 0.828 7 P CB 0.220 31.433 31.700 -0.812 0.000 0.783 8 A N -0.697 122.162 122.820 0.064 0.000 2.225 8 A HA -0.199 4.119 4.320 -0.003 0.000 0.215 8 A C 1.950 179.584 177.584 0.084 0.000 1.164 8 A CA 1.262 53.364 52.037 0.108 0.000 0.710 8 A CB -0.929 18.148 19.000 0.129 0.000 0.780 8 A HN 0.285 nan 8.150 nan 0.000 0.473 9 Q N -1.415 118.425 119.800 0.067 0.000 2.408 9 Q HA 0.036 4.374 4.340 -0.003 0.000 0.205 9 Q C 1.608 177.616 176.000 0.014 0.000 0.919 9 Q CA 0.393 56.226 55.803 0.050 0.000 0.932 9 Q CB 0.197 28.965 28.738 0.050 0.000 1.058 9 Q HN 0.581 nan 8.270 nan 0.000 0.517 10 Q N -0.402 119.391 119.800 -0.013 0.000 2.349 10 Q HA 0.210 4.548 4.340 -0.003 0.000 0.209 10 Q C 0.409 176.406 176.000 -0.005 0.000 0.920 10 Q CA 0.651 56.438 55.803 -0.027 0.000 0.901 10 Q CB 0.961 29.650 28.738 -0.081 0.000 1.021 10 Q HN 0.253 nan 8.270 nan 0.000 0.519 11 L N 0.401 121.628 121.223 0.006 0.000 2.350 11 L HA 0.383 4.721 4.340 -0.003 0.000 0.260 11 L C -0.406 176.508 176.870 0.074 0.000 1.015 11 L CA -1.014 53.843 54.840 0.028 0.000 0.821 11 L CB 1.903 43.959 42.059 -0.005 0.000 1.370 11 L HN -0.174 nan 8.230 nan 0.000 0.416 12 D N 2.047 122.513 120.400 0.109 0.000 2.402 12 D HA 0.200 4.838 4.640 -0.003 0.000 0.235 12 D C 0.343 176.800 176.300 0.261 0.000 1.226 12 D CA 0.105 54.202 54.000 0.161 0.000 0.918 12 D CB 0.805 41.702 40.800 0.162 0.000 1.043 12 D HN 0.400 nan 8.370 nan 0.000 0.506 13 L N 3.082 124.458 121.223 0.254 0.000 2.629 13 L HA 0.039 4.377 4.340 -0.003 0.000 0.230 13 L C 2.002 179.111 176.870 0.398 0.000 1.151 13 L CA -0.115 54.953 54.840 0.380 0.000 0.924 13 L CB -0.116 42.113 42.059 0.284 0.000 1.137 13 L HN 0.284 nan 8.230 nan 0.000 0.457 14 T N -0.539 114.188 114.554 0.288 0.000 2.635 14 T HA -0.193 4.155 4.350 -0.003 0.000 0.267 14 T C 0.864 175.651 174.700 0.145 0.000 1.040 14 T CA 1.430 63.639 62.100 0.181 0.000 1.156 14 T CB -0.102 68.844 68.868 0.129 0.000 0.863 14 T HN 0.288 nan 8.240 nan 0.000 0.430 15 D N 0.336 120.802 120.400 0.109 0.000 3.179 15 D HA 0.291 4.929 4.640 -0.003 0.000 0.267 15 D C -0.882 175.162 176.300 -0.428 0.000 1.348 15 D CA -0.042 53.880 54.000 -0.130 0.000 0.897 15 D CB 0.019 40.707 40.800 -0.187 0.000 1.062 15 D HN 0.433 nan 8.370 nan 0.000 0.494 16 W N 0.634 121.986 121.300 0.087 0.000 3.074 16 W HA 0.280 4.938 4.660 -0.003 0.000 0.332 16 W C -0.259 176.283 176.519 0.038 0.000 1.253 16 W CA -1.081 56.313 57.345 0.082 0.000 1.180 16 W CB 1.180 30.710 29.460 0.118 0.000 1.445 16 W HN -0.274 nan 8.180 nan 0.000 0.573 17 K N -0.306 120.267 120.400 0.288 0.000 2.480 17 K HA 0.888 5.206 4.320 -0.003 0.000 0.258 17 K C -2.137 174.507 176.600 0.073 0.000 0.990 17 K CA -1.002 55.349 56.287 0.107 0.000 0.857 17 K CB 2.662 35.168 32.500 0.011 0.000 1.384 17 K HN 0.345 nan 8.250 nan 0.000 0.446 18 V N 1.005 120.877 119.914 -0.069 0.000 2.680 18 V HA 0.515 4.633 4.120 -0.003 0.000 0.309 18 V C -1.336 174.667 176.094 -0.151 0.000 1.052 18 V CA -0.213 61.993 62.300 -0.156 0.000 0.908 18 V CB 2.170 33.700 31.823 -0.489 0.000 1.001 18 V HN 0.958 nan 8.190 nan 0.000 0.431 19 T N 7.753 122.247 114.554 -0.100 0.000 2.797 19 T HA 0.648 4.996 4.350 -0.003 0.000 0.279 19 T C -0.403 174.271 174.700 -0.043 0.000 0.991 19 T CA -0.202 61.849 62.100 -0.082 0.000 0.979 19 T CB 1.140 69.960 68.868 -0.080 0.000 0.943 19 T HN 0.523 nan 8.240 nan 0.000 0.444 20 L N 4.202 125.405 121.223 -0.033 0.000 2.304 20 L HA 0.541 4.879 4.340 -0.003 0.000 0.268 20 L C -1.539 175.303 176.870 -0.047 0.000 1.010 20 L CA -2.474 52.371 54.840 0.009 0.000 0.813 20 L CB 1.751 43.844 42.059 0.057 0.000 1.315 20 L HN 0.382 nan 8.230 nan 0.000 0.445 21 P HA 0.172 nan 4.420 nan 0.000 0.263 21 P C -0.531 176.562 177.300 -0.345 0.000 1.448 21 P CA 0.337 63.292 63.100 -0.241 0.000 0.983 21 P CB 0.124 31.621 31.700 -0.339 0.000 1.481 22 I N -4.331 116.090 120.570 -0.249 0.000 3.067 22 I HA 0.925 5.094 4.170 -0.003 0.000 0.312 22 I C -0.084 175.992 176.117 -0.068 0.000 1.073 22 I CA -1.019 60.177 61.300 -0.173 0.000 1.016 22 I CB 2.072 40.006 38.000 -0.110 0.000 1.227 22 I HN 0.012 nan 8.210 nan 0.000 0.456 23 G N 1.497 110.277 108.800 -0.033 0.000 2.359 23 G HA2 0.184 4.142 3.960 -0.003 0.000 0.303 23 G HA3 0.184 4.142 3.960 -0.003 0.000 0.303 23 G C -0.836 174.056 174.900 -0.014 0.000 1.293 23 G CA -0.336 44.754 45.100 -0.016 0.000 0.964 23 G HN 1.171 nan 8.290 nan 0.000 0.531 24 S N -0.751 114.943 115.700 -0.011 0.000 2.624 24 S HA 0.620 5.088 4.470 -0.003 0.000 0.263 24 S C 0.971 175.564 174.600 -0.013 0.000 1.287 24 S CA 0.671 58.866 58.200 -0.008 0.000 0.990 24 S CB 1.439 64.635 63.200 -0.007 0.000 0.950 24 S HN 2.173 nan 8.310 nan 0.000 0.561 25 S N 0.733 116.428 115.700 -0.009 0.000 2.885 25 S HA 0.314 4.782 4.470 -0.003 0.000 0.334 25 S C 1.546 176.138 174.600 -0.013 0.000 1.224 25 S CA 0.683 58.877 58.200 -0.010 0.000 1.080 25 S CB -1.494 61.702 63.200 -0.006 0.000 0.801 25 S HN 2.252 nan 8.310 nan 0.000 0.510 26 G N 3.992 112.783 108.800 -0.015 0.000 2.187 26 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.261 26 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.261 26 G C 0.055 174.943 174.900 -0.020 0.000 1.000 26 G CA 0.831 45.922 45.100 -0.016 0.000 0.718 26 G HN 0.829 nan 8.290 nan 0.000 0.519 27 K N 0.579 120.965 120.400 -0.023 0.000 2.687 27 K HA 0.455 4.773 4.320 -0.003 0.000 0.197 27 K C -2.812 173.768 176.600 -0.034 0.000 1.049 27 K CA -2.020 54.250 56.287 -0.029 0.000 1.030 27 K CB 1.567 34.051 32.500 -0.027 0.000 1.261 27 K HN 0.002 nan 8.250 nan 0.000 0.565 28 P HA -0.001 nan 4.420 nan 0.000 0.264 28 P C -0.798 176.471 177.300 -0.053 0.000 1.193 28 P CA 0.175 63.247 63.100 -0.046 0.000 0.763 28 P CB 0.946 32.619 31.700 -0.044 0.000 0.810 29 S N 2.570 118.241 115.700 -0.050 0.000 2.562 29 S HA 0.136 4.604 4.470 -0.003 0.000 0.281 29 S C 0.150 174.694 174.600 -0.093 0.000 1.333 29 S CA -0.213 57.950 58.200 -0.061 0.000 1.052 29 S CB 0.186 63.364 63.200 -0.036 0.000 0.884 29 S HN 0.403 nan 8.310 nan 0.000 0.506 30 E N 1.416 121.541 120.200 -0.126 0.000 2.266 30 E HA 0.469 4.817 4.350 -0.003 0.000 0.268 30 E C -1.100 175.360 176.600 -0.233 0.000 0.879 30 E CA -0.731 55.573 56.400 -0.160 0.000 0.762 30 E CB 1.558 31.183 29.700 -0.124 0.000 1.199 30 E HN 0.294 nan 8.360 nan 0.000 0.422 31 I N 2.434 122.821 120.570 -0.305 0.000 2.436 31 I HA 0.290 4.458 4.170 -0.003 0.000 0.289 31 I C 0.051 176.040 176.117 -0.214 0.000 1.010 31 I CA -0.458 60.612 61.300 -0.383 0.000 1.098 31 I CB 1.513 39.026 38.000 -0.812 0.000 1.266 31 I HN 0.545 nan 8.210 nan 0.000 0.434 32 E N 4.150 124.261 120.200 -0.147 0.000 2.281 32 E HA 0.424 4.772 4.350 -0.003 0.000 0.257 32 E C -0.543 176.032 176.600 -0.041 0.000 0.971 32 E CA -0.964 55.393 56.400 -0.071 0.000 0.839 32 E CB 1.409 31.070 29.700 -0.064 0.000 1.238 32 E HN 0.349 nan 8.360 nan 0.000 0.412 33 Q N 1.562 121.361 119.800 -0.002 0.000 2.394 33 Q HA 0.090 4.428 4.340 -0.003 0.000 0.248 33 Q C -1.503 174.492 176.000 -0.007 0.000 0.992 33 Q CA -1.102 54.710 55.803 0.013 0.000 0.888 33 Q CB 0.403 29.162 28.738 0.035 0.000 1.257 33 Q HN 0.433 nan 8.270 nan 0.000 0.462 34 P HA 0.067 nan 4.420 nan 0.000 0.251 34 P C 0.549 177.848 177.300 -0.001 0.000 1.223 34 P CA 0.534 63.637 63.100 0.005 0.000 0.796 34 P CB 0.354 32.056 31.700 0.002 0.000 1.068 35 A N 0.884 123.695 122.820 -0.014 0.000 1.978 35 A HA -0.167 4.151 4.320 -0.003 0.000 0.220 35 A C 2.077 179.675 177.584 0.023 0.000 1.170 35 A CA 1.233 53.262 52.037 -0.013 0.000 0.636 35 A CB -1.423 17.552 19.000 -0.042 0.000 0.810 35 A HN 0.205 nan 8.150 nan 0.000 0.448 36 L N 0.383 121.624 121.223 0.031 0.000 2.187 36 L HA -0.180 4.158 4.340 -0.003 0.000 0.213 36 L C 1.749 178.709 176.870 0.149 0.000 1.100 36 L CA 2.563 57.481 54.840 0.130 0.000 0.765 36 L CB -0.732 41.395 42.059 0.114 0.000 0.904 36 L HN 0.483 nan 8.230 nan 0.000 0.437 37 D N -1.078 119.355 120.400 0.054 0.000 2.221 37 D HA -0.147 4.491 4.640 -0.003 0.000 0.204 37 D C 0.977 177.175 176.300 -0.171 0.000 0.982 37 D CA 1.525 55.527 54.000 0.003 0.000 0.857 37 D CB 0.068 40.866 40.800 -0.004 0.000 0.934 37 D HN 0.511 nan 8.370 nan 0.000 0.475 38 T N -2.574 111.796 114.554 -0.306 0.000 3.533 38 T HA 0.244 4.592 4.350 -0.003 0.000 0.275 38 T C -0.396 173.921 174.700 -0.637 0.000 1.000 38 T CA -0.868 60.642 62.100 -0.984 0.000 1.015 38 T CB -0.690 67.731 68.868 -0.744 0.000 1.153 38 T HN 0.023 nan 8.240 nan 0.000 0.504 39 F N 1.954 121.744 119.950 -0.266 0.000 2.495 39 F HA 0.826 5.351 4.527 -0.003 0.000 0.327 39 F C -0.721 175.239 175.800 0.267 0.000 1.103 39 F CA -0.973 57.063 58.000 0.060 0.000 0.949 39 F CB 1.450 40.523 39.000 0.122 0.000 1.142 39 F HN 0.434 nan 8.300 nan 0.000 0.457 40 A N 3.128 125.443 122.820 -0.842 0.000 2.589 40 A HA 0.625 4.943 4.320 -0.003 0.000 0.296 40 A C -1.314 175.810 177.584 -0.767 0.000 1.062 40 A CA -0.504 51.144 52.037 -0.648 0.000 0.686 40 A CB 1.576 20.428 19.000 -0.248 0.000 1.282 40 A HN 0.778 nan 8.150 nan 0.000 0.404 41 T N 0.949 115.245 114.554 -0.429 0.000 3.187 41 T HA 0.597 4.945 4.350 -0.003 0.000 0.328 41 T C -0.279 174.342 174.700 -0.132 0.000 0.951 41 T CA 0.464 62.461 62.100 -0.171 0.000 1.049 41 T CB 0.050 68.976 68.868 0.098 0.000 1.015 41 T HN 1.963 nan 8.240 nan 0.000 0.461 42 A N 5.945 128.623 122.820 -0.235 0.000 2.425 42 A HA 0.636 4.954 4.320 -0.003 0.000 0.249 42 A C -1.171 176.031 177.584 -0.637 0.000 1.084 42 A CA -1.053 50.763 52.037 -0.368 0.000 0.781 42 A CB 0.313 19.134 19.000 -0.299 0.000 1.019 42 A HN 0.712 nan 8.150 nan 0.000 0.490 43 P HA 0.069 nan 4.420 nan 0.000 0.267 43 P C 0.363 177.323 177.300 -0.568 0.000 1.289 43 P CA 0.123 62.766 63.100 -0.762 0.000 0.866 43 P CB 0.021 31.234 31.700 -0.812 0.000 1.309 44 W N -0.273 121.001 121.300 -0.043 0.000 2.388 44 W HA 0.066 4.725 4.660 -0.003 0.000 0.294 44 W C 0.649 177.243 176.519 0.125 0.000 1.212 44 W CA -0.123 57.248 57.345 0.044 0.000 1.271 44 W CB -0.423 29.094 29.460 0.096 0.000 1.126 44 W HN -0.104 nan 8.180 nan 0.000 0.535 45 F N 2.420 122.379 119.950 0.014 0.000 3.164 45 F HA 0.304 4.829 4.527 -0.003 0.000 0.375 45 F C -0.551 175.097 175.800 -0.253 0.000 1.257 45 F CA -1.298 56.608 58.000 -0.156 0.000 1.171 45 F CB -0.009 39.011 39.000 0.033 0.000 1.588 45 F HN 0.004 nan 8.300 nan 0.000 0.604 46 Q N 3.036 122.447 119.800 -0.647 0.000 2.630 46 Q HA 0.687 5.025 4.340 -0.003 0.000 0.295 46 Q C -1.969 173.705 176.000 -0.543 0.000 0.944 46 Q CA -1.292 54.166 55.803 -0.575 0.000 0.766 46 Q CB 2.261 30.773 28.738 -0.377 0.000 1.471 46 Q HN 0.212 nan 8.270 nan 0.000 0.416 47 V N 2.960 122.621 119.914 -0.421 0.000 2.715 47 V HA 0.106 4.224 4.120 -0.003 0.000 0.299 47 V C 0.184 176.122 176.094 -0.260 0.000 1.054 47 V CA -0.375 61.730 62.300 -0.326 0.000 1.077 47 V CB 0.443 32.114 31.823 -0.253 0.000 0.972 47 V HN 0.892 nan 8.190 nan 0.000 0.484 48 N N 4.251 122.825 118.700 -0.210 0.000 2.371 48 N HA 0.188 4.926 4.740 -0.003 0.000 0.243 48 N C 0.970 176.415 175.510 -0.108 0.000 1.287 48 N CA 0.129 53.093 53.050 -0.144 0.000 0.911 48 N CB 0.642 39.078 38.487 -0.085 0.000 1.142 48 N HN 0.621 nan 8.380 nan 0.000 0.451 49 A N 0.774 123.544 122.820 -0.083 0.000 1.948 49 A HA -0.205 4.113 4.320 -0.003 0.000 0.220 49 A C 1.728 179.282 177.584 -0.049 0.000 1.177 49 A CA 1.424 53.418 52.037 -0.071 0.000 0.636 49 A CB -0.636 18.332 19.000 -0.054 0.000 0.815 49 A HN 0.770 nan 8.150 nan 0.000 0.449 50 K N -1.956 118.431 120.400 -0.022 0.000 2.525 50 K HA 0.096 4.414 4.320 -0.003 0.000 0.192 50 K C 0.503 177.096 176.600 -0.011 0.000 1.029 50 K CA 0.388 56.671 56.287 -0.006 0.000 1.029 50 K CB -0.553 31.961 32.500 0.023 0.000 0.814 50 K HN 0.530 nan 8.250 nan 0.000 0.503 51 c N 2.005 120.586 118.600 -0.033 0.000 4.300 51 c HA -0.166 4.402 4.570 -0.003 0.000 0.304 51 c C 1.270 175.357 174.090 -0.005 0.000 1.367 51 c CA 0.953 57.256 56.329 -0.043 0.000 2.032 51 c CB -2.419 40.060 42.510 -0.051 0.000 1.285 51 c HN 0.736 nan 8.230 nan 0.000 0.737 52 T N -2.376 112.204 114.554 0.044 0.000 2.975 52 T HA 0.559 4.907 4.350 -0.003 0.000 0.261 52 T C 0.735 175.548 174.700 0.189 0.000 0.984 52 T CA 0.828 63.007 62.100 0.132 0.000 0.911 52 T CB 0.944 69.929 68.868 0.196 0.000 1.127 52 T HN 1.923 nan 8.240 nan 0.000 0.514 53 G N 0.514 109.311 108.800 -0.007 0.000 2.561 53 G HA2 0.522 4.480 3.960 -0.003 0.000 0.310 53 G HA3 0.522 4.480 3.960 -0.003 0.000 0.310 53 G C -2.071 172.636 174.900 -0.322 0.000 1.292 53 G CA -0.473 44.471 45.100 -0.260 0.000 0.811 53 G HN 0.223 nan 8.290 nan 0.000 0.482 54 V N 0.929 120.606 119.914 -0.394 0.000 2.398 54 V HA 0.529 4.647 4.120 -0.003 0.000 0.286 54 V C 0.120 175.950 176.094 -0.439 0.000 1.026 54 V CA -0.520 61.507 62.300 -0.455 0.000 0.868 54 V CB 1.336 32.865 31.823 -0.490 0.000 0.982 54 V HN 0.777 nan 8.190 nan 0.000 0.443 55 Q N 3.940 123.470 119.800 -0.450 0.000 2.274 55 Q HA 0.505 4.843 4.340 -0.003 0.000 0.256 55 Q C -1.785 174.032 176.000 -0.305 0.000 0.927 55 Q CA -0.329 55.318 55.803 -0.259 0.000 0.939 55 Q CB 0.830 29.448 28.738 -0.199 0.000 1.201 55 Q HN 0.630 nan 8.270 nan 0.000 0.426 56 F N 3.201 123.180 119.950 0.049 0.000 2.449 56 F HA 0.511 5.036 4.527 -0.003 0.000 0.342 56 F C 0.139 176.048 175.800 0.181 0.000 1.127 56 F CA -0.727 57.371 58.000 0.163 0.000 0.975 56 F CB 1.733 40.822 39.000 0.148 0.000 1.146 56 F HN 0.453 nan 8.300 nan 0.000 0.444 57 R N 2.431 123.174 120.500 0.405 0.000 2.628 57 R HA 0.888 5.226 4.340 -0.003 0.000 0.288 57 R C -1.861 174.733 176.300 0.490 0.000 0.980 57 R CA -0.790 55.536 56.100 0.376 0.000 0.891 57 R CB 1.832 32.215 30.300 0.137 0.000 1.188 57 R HN 0.755 nan 8.270 nan 0.000 0.450 58 A N 2.946 126.003 122.820 0.396 0.000 2.414 58 A HA 0.698 5.016 4.320 -0.003 0.000 0.286 58 A C -1.022 176.728 177.584 0.276 0.000 1.073 58 A CA -0.501 51.687 52.037 0.251 0.000 0.727 58 A CB 1.490 20.625 19.000 0.225 0.000 1.215 58 A HN 0.829 nan 8.150 nan 0.000 0.430 59 A N 1.344 124.274 122.820 0.184 0.000 2.286 59 A HA 0.570 4.888 4.320 -0.003 0.000 0.286 59 A C 1.481 179.154 177.584 0.149 0.000 1.097 59 A CA 0.138 52.326 52.037 0.252 0.000 0.821 59 A CB 0.260 19.416 19.000 0.259 0.000 1.076 59 A HN 2.008 nan 8.150 nan 0.000 0.490 60 V N -0.422 119.588 119.914 0.161 0.000 2.720 60 V HA -0.161 3.957 4.120 -0.003 0.000 0.256 60 V C 1.209 177.362 176.094 0.098 0.000 1.082 60 V CA 2.196 64.571 62.300 0.125 0.000 1.101 60 V CB -1.153 30.735 31.823 0.109 0.000 0.693 60 V HN 0.920 nan 8.190 nan 0.000 0.479 61 N N 1.474 120.219 118.700 0.075 0.000 2.268 61 N HA 0.203 4.941 4.740 -0.003 0.000 0.204 61 N C 0.755 176.262 175.510 -0.005 0.000 1.124 61 N CA 0.465 53.541 53.050 0.044 0.000 0.838 61 N CB -0.240 38.278 38.487 0.051 0.000 0.994 61 N HN 0.563 nan 8.380 nan 0.000 0.489 62 G N 0.296 109.079 108.800 -0.028 0.000 2.614 62 G HA2 0.298 4.256 3.960 -0.003 0.000 0.239 62 G HA3 0.298 4.256 3.960 -0.003 0.000 0.239 62 G C -0.197 174.669 174.900 -0.057 0.000 1.240 62 G CA -0.432 44.602 45.100 -0.110 0.000 0.842 62 G HN 0.086 nan 8.290 nan 0.000 0.584 63 V N 1.145 121.004 119.914 -0.092 0.000 2.655 63 V HA 0.406 4.525 4.120 -0.003 0.000 0.300 63 V C 1.007 177.090 176.094 -0.018 0.000 1.044 63 V CA 0.500 62.769 62.300 -0.051 0.000 1.095 63 V CB 0.561 32.346 31.823 -0.065 0.000 0.952 63 V HN 1.106 nan 8.190 nan 0.000 0.485 64 T N 0.346 114.900 114.554 -0.000 0.000 2.906 64 T HA 0.395 4.743 4.350 -0.003 0.000 0.295 64 T C -0.228 174.473 174.700 0.001 0.000 1.075 64 T CA -0.728 61.384 62.100 0.020 0.000 1.005 64 T CB 1.482 70.376 68.868 0.042 0.000 1.136 64 T HN 0.494 nan 8.240 nan 0.000 0.498 65 T N 2.930 117.485 114.554 0.003 0.000 2.822 65 T HA 0.253 4.601 4.350 -0.003 0.000 0.288 65 T C 1.116 175.809 174.700 -0.012 0.000 0.991 65 T CA 0.959 63.053 62.100 -0.009 0.000 1.176 65 T CB -0.371 68.492 68.868 -0.009 0.000 0.951 65 T HN 0.973 nan 8.240 nan 0.000 0.526 66 S N 1.972 117.663 115.700 -0.015 0.000 2.156 66 S HA -0.273 4.195 4.470 -0.003 0.000 0.234 66 S C 1.622 176.213 174.600 -0.015 0.000 1.141 66 S CA 2.043 60.233 58.200 -0.016 0.000 1.592 66 S CB -1.549 61.641 63.200 -0.017 0.000 2.054 66 S HN 1.752 nan 8.310 nan 0.000 0.586 67 G N -0.144 108.648 108.800 -0.014 0.000 2.255 67 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.196 67 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.196 67 G C -0.159 174.730 174.900 -0.019 0.000 0.998 67 G CA 0.444 45.537 45.100 -0.013 0.000 0.656 67 G HN 1.869 nan 8.290 nan 0.000 0.490 68 S N -0.173 115.509 115.700 -0.029 0.000 2.473 68 S HA 0.960 5.428 4.470 -0.003 0.000 0.307 68 S C 0.321 174.876 174.600 -0.074 0.000 1.094 68 S CA 0.423 58.590 58.200 -0.054 0.000 1.070 68 S CB 2.606 65.774 63.200 -0.054 0.000 1.019 68 S HN 2.308 nan 8.310 nan 0.000 0.480 69 G N 1.244 109.957 108.800 -0.145 0.000 2.293 69 G HA2 0.215 4.173 3.960 -0.003 0.000 0.282 69 G HA3 0.215 4.173 3.960 -0.003 0.000 0.282 69 G C -2.191 172.592 174.900 -0.196 0.000 1.299 69 G CA -0.960 44.014 45.100 -0.210 0.000 1.018 69 G HN 0.650 nan 8.290 nan 0.000 0.478 70 Y N 1.479 121.861 120.300 0.136 0.000 2.409 70 Y HA 0.652 5.200 4.550 -0.003 0.000 0.339 70 Y C -1.591 174.459 175.900 0.250 0.000 1.033 70 Y CA -2.346 55.841 58.100 0.145 0.000 1.094 70 Y CB 1.895 40.369 38.460 0.024 0.000 1.210 70 Y HN 0.447 nan 8.280 nan 0.000 0.456 71 P HA 0.398 nan 4.420 nan 0.000 0.276 71 P C -0.986 176.502 177.300 0.314 0.000 1.244 71 P CA -0.528 62.715 63.100 0.239 0.000 0.801 71 P CB 1.822 33.600 31.700 0.130 0.000 1.006 72 R N -0.606 120.011 120.500 0.195 0.000 2.710 72 R HA 0.667 5.005 4.340 -0.003 0.000 0.270 72 R C -1.680 174.697 176.300 0.128 0.000 1.021 72 R CA -0.883 55.336 56.100 0.198 0.000 0.889 72 R CB 0.884 31.234 30.300 0.084 0.000 1.243 72 R HN 0.311 nan 8.270 nan 0.000 0.464 73 S N 0.544 116.358 115.700 0.191 0.000 2.652 73 S HA 0.298 4.766 4.470 -0.003 0.000 0.252 73 S C -1.407 173.332 174.600 0.233 0.000 1.219 73 S CA -0.468 57.898 58.200 0.277 0.000 1.151 73 S CB 0.592 64.073 63.200 0.468 0.000 1.080 73 S HN 0.617 nan 8.310 nan 0.000 0.481 74 E N 4.241 124.482 120.200 0.069 0.000 2.352 74 E HA 0.420 4.768 4.350 -0.003 0.000 0.280 74 E C -1.351 175.206 176.600 -0.071 0.000 0.930 74 E CA -0.743 55.580 56.400 -0.128 0.000 0.765 74 E CB 1.226 30.850 29.700 -0.126 0.000 1.219 74 E HN 0.561 nan 8.360 nan 0.000 0.434 75 L N 2.899 124.045 121.223 -0.129 0.000 2.371 75 L HA 0.482 4.820 4.340 -0.003 0.000 0.272 75 L C 0.411 177.434 176.870 0.254 0.000 1.124 75 L CA -0.534 54.337 54.840 0.051 0.000 0.816 75 L CB 0.758 42.720 42.059 -0.162 0.000 1.129 75 L HN 0.320 nan 8.230 nan 0.000 0.448 76 R N 3.276 124.009 120.500 0.389 0.000 2.480 76 R HA 0.211 4.549 4.340 -0.003 0.000 0.306 76 R C -0.672 175.850 176.300 0.371 0.000 0.958 76 R CA -0.612 55.694 56.100 0.344 0.000 0.861 76 R CB 1.563 31.907 30.300 0.074 0.000 1.171 76 R HN 0.686 nan 8.270 nan 0.000 0.445 77 E N 4.683 125.040 120.200 0.260 0.000 2.480 77 E HA -0.005 4.343 4.350 -0.003 0.000 0.258 77 E C -0.300 176.168 176.600 -0.219 0.000 0.984 77 E CA 0.321 56.551 56.400 -0.284 0.000 0.930 77 E CB 0.527 30.191 29.700 -0.061 0.000 0.936 77 E HN 0.328 nan 8.360 nan 0.000 0.466 78 M N 2.133 121.544 119.600 -0.315 0.000 2.821 78 M HA 0.448 4.926 4.480 -0.003 0.000 0.294 78 M C 0.093 176.295 176.300 -0.163 0.000 1.195 78 M CA -0.680 54.511 55.300 -0.182 0.000 0.784 78 M CB 1.290 33.822 32.600 -0.114 0.000 1.755 78 M HN 0.542 nan 8.290 nan 0.000 0.477 79 T N -0.997 113.498 114.554 -0.098 0.000 2.792 79 T HA 0.359 4.707 4.350 -0.003 0.000 0.303 79 T C -1.632 173.044 174.700 -0.040 0.000 1.310 79 T CA -0.072 61.992 62.100 -0.061 0.000 1.007 79 T CB 1.014 69.855 68.868 -0.044 0.000 1.335 79 T HN 0.793 nan 8.240 nan 0.000 0.504 80 D N 0.549 120.937 120.400 -0.020 0.000 2.746 80 D HA -0.061 4.577 4.640 -0.003 0.000 0.241 80 D C 0.820 177.116 176.300 -0.007 0.000 1.140 80 D CA 2.672 56.666 54.000 -0.011 0.000 0.707 80 D CB -1.363 39.427 40.800 -0.016 0.000 1.034 80 D HN 1.562 nan 8.370 nan 0.000 0.423 81 G N -0.062 108.739 108.800 0.002 0.000 2.198 81 G HA2 0.072 4.030 3.960 -0.003 0.000 0.260 81 G HA3 0.072 4.030 3.960 -0.003 0.000 0.260 81 G C 1.440 176.346 174.900 0.010 0.000 1.025 81 G CA 0.862 45.970 45.100 0.013 0.000 0.769 81 G HN 1.863 nan 8.290 nan 0.000 0.507 82 G N -1.307 107.488 108.800 -0.007 0.000 2.153 82 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.252 82 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.252 82 G C 0.870 175.758 174.900 -0.021 0.000 0.994 82 G CA 1.190 46.284 45.100 -0.010 0.000 0.698 82 G HN 0.673 nan 8.290 nan 0.000 0.521 83 E N 0.400 120.585 120.200 -0.026 0.000 2.216 83 E HA 0.073 4.421 4.350 -0.003 0.000 0.192 83 E C 1.342 177.915 176.600 -0.046 0.000 0.988 83 E CA 1.547 57.928 56.400 -0.031 0.000 0.834 83 E CB 0.195 29.881 29.700 -0.024 0.000 0.772 83 E HN 0.969 nan 8.360 nan 0.000 0.479 84 E N -0.384 119.783 120.200 -0.056 0.000 2.416 84 E HA 0.445 4.793 4.350 -0.003 0.000 0.273 84 E C -0.886 175.655 176.600 -0.099 0.000 0.935 84 E CA -0.933 55.423 56.400 -0.073 0.000 0.784 84 E CB 1.490 31.151 29.700 -0.064 0.000 1.301 84 E HN -0.302 nan 8.360 nan 0.000 0.454 85 K N 0.748 121.071 120.400 -0.128 0.000 2.401 85 K HA 0.352 4.670 4.320 -0.003 0.000 0.278 85 K C -0.158 176.344 176.600 -0.164 0.000 1.018 85 K CA -0.123 56.053 56.287 -0.186 0.000 0.981 85 K CB 0.902 33.255 32.500 -0.246 0.000 0.933 85 K HN 0.561 nan 8.250 nan 0.000 0.477 86 A N 1.925 124.648 122.820 -0.161 0.000 2.407 86 A HA 0.272 4.590 4.320 -0.003 0.000 0.248 86 A C -0.106 177.408 177.584 -0.117 0.000 1.082 86 A CA -0.084 51.913 52.037 -0.067 0.000 0.785 86 A CB 0.678 19.711 19.000 0.056 0.000 1.020 86 A HN 0.521 nan 8.150 nan 0.000 0.489 87 S N 2.954 118.599 115.700 -0.091 0.000 2.653 87 S HA 0.593 5.061 4.470 -0.003 0.000 0.268 87 S C -1.205 173.305 174.600 -0.149 0.000 1.153 87 S CA -0.622 57.458 58.200 -0.201 0.000 1.036 87 S CB 0.202 63.318 63.200 -0.140 0.000 1.103 87 S HN 1.009 nan 8.310 nan 0.000 0.466 88 W N 2.067 123.233 121.300 -0.224 0.000 2.975 88 W HA 0.693 5.352 4.660 -0.003 0.000 0.342 88 W C -0.315 176.011 176.519 -0.323 0.000 1.168 88 W CA -1.048 56.094 57.345 -0.340 0.000 1.141 88 W CB 0.920 30.014 29.460 -0.609 0.000 1.445 88 W HN 0.549 nan 8.180 nan 0.000 0.560 89 S N 0.296 116.021 115.700 0.042 0.000 2.584 89 S HA 0.504 4.972 4.470 -0.003 0.000 0.273 89 S C 0.668 175.374 174.600 0.177 0.000 1.311 89 S CA 0.410 58.644 58.200 0.057 0.000 1.034 89 S CB 1.397 64.655 63.200 0.096 0.000 0.939 89 S HN 0.668 nan 8.310 nan 0.000 0.513 90 A N 2.512 125.418 122.820 0.142 0.000 2.220 90 A HA 0.185 4.503 4.320 -0.003 0.000 0.211 90 A C 1.708 179.413 177.584 0.201 0.000 1.176 90 A CA 0.815 52.998 52.037 0.244 0.000 0.834 90 A CB -0.438 18.657 19.000 0.159 0.000 0.868 90 A HN 0.962 nan 8.150 nan 0.000 0.488 91 T N -3.825 110.812 114.554 0.138 0.000 3.054 91 T HA 0.336 4.684 4.350 -0.003 0.000 0.255 91 T C 0.440 175.215 174.700 0.126 0.000 1.035 91 T CA 0.511 62.677 62.100 0.109 0.000 0.941 91 T CB 0.030 68.928 68.868 0.051 0.000 1.026 91 T HN 0.260 nan 8.240 nan 0.000 0.533 92 S N 0.027 115.837 115.700 0.184 0.000 2.614 92 S HA 0.651 5.119 4.470 -0.003 0.000 0.288 92 S C 0.211 174.975 174.600 0.274 0.000 1.137 92 S CA 0.363 58.667 58.200 0.173 0.000 0.992 92 S CB 0.726 64.007 63.200 0.135 0.000 1.026 92 S HN 1.396 nan 8.310 nan 0.000 0.486 93 G N 2.899 111.779 108.800 0.134 0.000 2.796 93 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.571 93 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.571 93 G C -0.608 174.159 174.900 -0.222 0.000 1.370 93 G CA -0.333 44.753 45.100 -0.023 0.000 0.856 93 G HN 1.116 nan 8.290 nan 0.000 0.538 94 T N 1.205 115.453 114.554 -0.509 0.000 2.840 94 T HA 0.644 4.993 4.350 -0.003 0.000 0.287 94 T C -0.749 173.526 174.700 -0.707 0.000 0.991 94 T CA -0.417 61.438 62.100 -0.408 0.000 0.964 94 T CB 1.177 69.946 68.868 -0.165 0.000 0.954 94 T HN 0.721 nan 8.240 nan 0.000 0.438 95 H N 0.990 120.015 119.070 -0.075 0.000 2.587 95 H HA 0.594 5.148 4.556 -0.003 0.000 0.325 95 H C -0.196 175.098 175.328 -0.057 0.000 1.012 95 H CA -0.576 55.298 56.048 -0.291 0.000 1.213 95 H CB 1.238 30.471 29.762 -0.882 0.000 1.431 95 H HN 0.419 nan 8.280 nan 0.000 0.492 96 T N 3.600 118.132 114.554 -0.037 0.000 2.876 96 T HA 0.451 4.799 4.350 -0.003 0.000 0.289 96 T C -0.493 174.097 174.700 -0.183 0.000 1.014 96 T CA -0.840 61.276 62.100 0.027 0.000 0.986 96 T CB 1.439 70.285 68.868 -0.037 0.000 1.021 96 T HN 0.523 nan 8.240 nan 0.000 0.458 97 M N 3.501 122.938 119.600 -0.272 0.000 2.204 97 M HA 0.637 5.115 4.480 -0.003 0.000 0.293 97 M C -2.008 174.277 176.300 -0.026 0.000 0.994 97 M CA -0.641 54.432 55.300 -0.378 0.000 0.925 97 M CB 1.152 33.196 32.600 -0.927 0.000 1.577 97 M HN 0.377 nan 8.290 nan 0.000 0.439 98 V N 6.459 126.366 119.914 -0.012 0.000 2.459 98 V HA 0.693 4.811 4.120 -0.003 0.000 0.295 98 V C -0.857 175.241 176.094 0.008 0.000 1.029 98 V CA -0.423 61.840 62.300 -0.063 0.000 0.874 98 V CB 1.456 33.223 31.823 -0.093 0.000 0.985 98 V HN 0.800 nan 8.190 nan 0.000 0.438 99 F N 2.554 122.396 119.950 -0.179 0.000 2.613 99 F HA 0.846 5.371 4.527 -0.003 0.000 0.310 99 F C -0.683 174.948 175.800 -0.282 0.000 1.085 99 F CA -1.326 56.544 58.000 -0.217 0.000 0.945 99 F CB 1.833 40.678 39.000 -0.258 0.000 1.298 99 F HN 0.235 nan 8.300 nan 0.000 0.455 100 R N 2.047 122.480 120.500 -0.112 0.000 2.476 100 R HA 0.525 4.863 4.340 -0.003 0.000 0.305 100 R C -1.247 174.993 176.300 -0.100 0.000 0.965 100 R CA -0.734 55.231 56.100 -0.224 0.000 0.867 100 R CB 2.342 32.579 30.300 -0.104 0.000 1.176 100 R HN 0.975 nan 8.270 nan 0.000 0.447 101 E N 1.636 121.625 120.200 -0.351 0.000 2.454 101 E HA 0.788 5.136 4.350 -0.003 0.000 0.279 101 E C -1.752 174.705 176.600 -0.239 0.000 1.029 101 E CA -1.273 54.990 56.400 -0.228 0.000 0.831 101 E CB 1.913 31.422 29.700 -0.319 0.000 1.405 101 E HN 0.473 nan 8.360 nan 0.000 0.463 102 A N 0.900 123.727 122.820 0.011 0.000 2.486 102 A HA 0.636 4.955 4.320 -0.003 0.000 0.300 102 A C -1.700 175.997 177.584 0.187 0.000 1.048 102 A CA -0.766 51.431 52.037 0.267 0.000 0.696 102 A CB 0.742 19.970 19.000 0.379 0.000 1.278 102 A HN 0.438 nan 8.150 nan 0.000 0.405 103 F N 1.443 121.690 119.950 0.495 0.000 2.420 103 F HA 0.289 4.814 4.527 -0.003 0.000 0.352 103 F C 1.158 177.193 175.800 0.391 0.000 1.108 103 F CA 0.156 58.386 58.000 0.383 0.000 1.162 103 F CB 1.449 40.639 39.000 0.316 0.000 1.118 103 F HN 0.773 nan 8.300 nan 0.000 0.510 104 N N 0.065 119.049 118.700 0.474 0.000 2.414 104 N HA 0.012 4.750 4.740 -0.003 0.000 0.177 104 N C -0.378 175.372 175.510 0.399 0.000 1.062 104 N CA 0.077 53.362 53.050 0.393 0.000 0.890 104 N CB 0.437 39.129 38.487 0.342 0.000 1.070 104 N HN 0.441 nan 8.380 nan 0.000 0.454 105 H N -0.194 119.047 119.070 0.285 0.000 3.046 105 H HA 0.431 4.985 4.556 -0.003 0.000 0.363 105 H C -1.703 173.706 175.328 0.135 0.000 1.203 105 H CA -0.541 55.598 56.048 0.152 0.000 1.169 105 H CB 1.533 31.363 29.762 0.112 0.000 1.851 105 H HN -0.127 nan 8.280 nan 0.000 0.546 106 L N 4.637 125.842 121.223 -0.030 0.000 2.370 106 L HA 0.444 4.782 4.340 -0.003 0.000 0.266 106 L C -2.227 174.644 176.870 0.001 0.000 1.002 106 L CA -1.933 52.932 54.840 0.041 0.000 0.818 106 L CB 2.753 44.814 42.059 0.004 0.000 1.325 106 L HN 0.429 nan 8.230 nan 0.000 0.418 107 P HA 0.102 nan 4.420 nan 0.000 0.272 107 P C -0.935 176.350 177.300 -0.024 0.000 1.230 107 P CA -0.418 62.697 63.100 0.025 0.000 0.788 107 P CB 0.752 32.471 31.700 0.032 0.000 0.949 108 E N 0.316 120.507 120.200 -0.014 0.000 2.392 108 E HA 0.105 4.453 4.350 -0.003 0.000 0.259 108 E C 1.231 177.806 176.600 -0.042 0.000 1.108 108 E CA -0.447 55.938 56.400 -0.026 0.000 0.916 108 E CB 0.333 30.030 29.700 -0.004 0.000 0.989 108 E HN 0.298 nan 8.360 nan 0.000 0.432 109 V N 0.421 120.309 119.914 -0.044 0.000 0.489 109 V HA -0.357 3.761 4.120 -0.003 0.000 0.092 109 V C 0.883 176.912 176.094 -0.109 0.000 2.367 109 V CA 2.524 64.790 62.300 -0.056 0.000 3.630 109 V CB -1.017 30.782 31.823 -0.041 0.000 0.914 109 V HN 0.766 nan 8.190 nan 0.000 0.957 110 K N 2.684 122.980 120.400 -0.174 0.000 2.562 110 K HA 0.317 4.635 4.320 -0.003 0.000 0.206 110 K C -2.546 173.829 176.600 -0.376 0.000 1.033 110 K CA -1.741 54.306 56.287 -0.399 0.000 1.029 110 K CB 1.464 33.724 32.500 -0.400 0.000 1.393 110 K HN 0.447 nan 8.250 nan 0.000 0.539 111 P HA 0.008 nan 4.420 nan 0.000 0.231 111 P C -1.196 176.211 177.300 0.177 0.000 1.756 111 P CA 0.127 63.222 63.100 -0.009 0.000 0.990 111 P CB -0.413 31.300 31.700 0.021 0.000 1.973 112 H N 1.239 120.267 119.070 -0.070 0.000 2.489 112 H HA 0.579 5.133 4.556 -0.003 0.000 0.343 112 H C -0.525 174.743 175.328 -0.100 0.000 1.086 112 H CA -1.179 54.811 56.048 -0.097 0.000 1.198 112 H CB 2.056 31.735 29.762 -0.138 0.000 1.490 112 H HN 0.139 nan 8.280 nan 0.000 0.504 113 L N 3.418 124.668 121.223 0.045 0.000 2.526 113 L HA 0.352 4.690 4.340 -0.003 0.000 0.263 113 L C -1.692 175.286 176.870 0.178 0.000 0.943 113 L CA -0.636 54.266 54.840 0.105 0.000 0.859 113 L CB 2.057 44.243 42.059 0.213 0.000 1.313 113 L HN 0.413 nan 8.230 nan 0.000 0.406 114 V N 4.393 124.452 119.914 0.241 0.000 2.398 114 V HA 0.609 4.727 4.120 -0.003 0.000 0.286 114 V C 0.884 177.237 176.094 0.430 0.000 1.026 114 V CA 0.351 62.859 62.300 0.347 0.000 0.868 114 V CB 1.305 33.298 31.823 0.283 0.000 0.982 114 V HN 0.931 nan 8.190 nan 0.000 0.443 115 G N 2.948 112.039 108.800 0.485 0.000 2.944 115 G HA2 0.621 4.579 3.960 -0.003 0.000 0.220 115 G HA3 0.621 4.579 3.960 -0.003 0.000 0.220 115 G C 0.219 175.048 174.900 -0.119 0.000 1.100 115 G CA 0.697 45.873 45.100 0.127 0.000 0.780 115 G HN 1.061 nan 8.290 nan 0.000 0.539 116 A N -0.069 122.790 122.820 0.064 0.000 2.594 116 A HA 0.723 5.041 4.320 -0.003 0.000 0.296 116 A C -1.217 176.607 177.584 0.401 0.000 1.056 116 A CA -0.698 51.307 52.037 -0.052 0.000 0.693 116 A CB 1.122 19.645 19.000 -0.794 0.000 1.278 116 A HN 0.446 nan 8.150 nan 0.000 0.408 117 Q N 0.464 120.504 119.800 0.400 0.000 2.630 117 Q HA 0.779 5.117 4.340 -0.003 0.000 0.295 117 Q C -1.593 174.464 176.000 0.095 0.000 0.944 117 Q CA -0.842 55.161 55.803 0.334 0.000 0.766 117 Q CB 1.669 30.552 28.738 0.242 0.000 1.471 117 Q HN 0.602 nan 8.270 nan 0.000 0.416 118 I N 1.296 121.751 120.570 -0.192 0.000 2.406 118 I HA 0.444 4.612 4.170 -0.003 0.000 0.290 118 I C -0.855 175.054 176.117 -0.347 0.000 0.999 118 I CA -0.705 60.399 61.300 -0.326 0.000 1.124 118 I CB 1.594 39.312 38.000 -0.471 0.000 1.289 118 I HN 0.566 nan 8.210 nan 0.000 0.441 119 H N 5.114 123.782 119.070 -0.671 0.000 2.821 119 H HA 0.457 5.011 4.556 -0.003 0.000 0.373 119 H C -1.579 173.220 175.328 -0.880 0.000 1.165 119 H CA -0.484 55.128 56.048 -0.728 0.000 1.154 119 H CB 2.470 31.724 29.762 -0.848 0.000 1.765 119 H HN 0.747 nan 8.280 nan 0.000 0.549 120 D N 0.389 120.555 120.400 -0.389 0.000 2.784 120 D HA 0.205 4.843 4.640 -0.003 0.000 0.256 120 D C 1.242 177.603 176.300 0.102 0.000 1.129 120 D CA -0.155 53.735 54.000 -0.183 0.000 1.102 120 D CB -0.248 40.453 40.800 -0.166 0.000 1.330 120 D HN 0.561 nan 8.370 nan 0.000 0.626 121 G N -1.310 107.516 108.800 0.043 0.000 2.559 121 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.216 121 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.216 121 G C 0.584 175.521 174.900 0.063 0.000 1.126 121 G CA 0.563 45.707 45.100 0.073 0.000 0.778 121 G HN 0.442 nan 8.290 nan 0.000 0.543 122 D N -0.891 119.515 120.400 0.010 0.000 2.525 122 D HA 0.167 4.805 4.640 -0.003 0.000 0.248 122 D C 0.252 176.529 176.300 -0.038 0.000 1.000 122 D CA 0.501 54.495 54.000 -0.011 0.000 0.923 122 D CB 0.911 41.686 40.800 -0.042 0.000 1.101 122 D HN 0.264 nan 8.370 nan 0.000 0.493 123 D N -0.523 119.738 120.400 -0.232 0.000 2.893 123 D HA -0.019 4.619 4.640 -0.003 0.000 0.346 123 D C -1.704 173.957 176.300 -1.066 0.000 1.402 123 D CA -0.562 53.161 54.000 -0.462 0.000 0.815 123 D CB 0.714 41.405 40.800 -0.182 0.000 1.403 123 D HN -0.170 nan 8.370 nan 0.000 0.484 124 D N 0.313 120.261 120.400 -0.753 0.000 2.414 124 D HA 0.089 4.727 4.640 -0.003 0.000 0.242 124 D C 0.925 177.009 176.300 -0.360 0.000 1.129 124 D CA -0.126 53.561 54.000 -0.520 0.000 0.885 124 D CB 1.538 42.284 40.800 -0.091 0.000 1.198 124 D HN 0.139 nan 8.370 nan 0.000 0.437 125 V N 1.369 121.068 119.914 -0.359 0.000 2.521 125 V HA 0.099 4.217 4.120 -0.003 0.000 0.239 125 V C 1.196 177.141 176.094 -0.249 0.000 1.053 125 V CA 1.249 63.329 62.300 -0.367 0.000 1.073 125 V CB 0.178 31.638 31.823 -0.606 0.000 0.746 125 V HN 0.922 nan 8.190 nan 0.000 0.476 126 T N 0.350 114.803 114.554 -0.167 0.000 3.097 126 T HA 0.563 4.911 4.350 -0.003 0.000 0.332 126 T C -1.636 173.163 174.700 0.165 0.000 1.269 126 T CA 0.072 62.166 62.100 -0.010 0.000 1.076 126 T CB 1.492 70.381 68.868 0.035 0.000 1.209 126 T HN 0.476 nan 8.240 nan 0.000 0.474 127 V N 2.146 122.214 119.914 0.256 0.000 3.159 127 V HA 0.830 4.948 4.120 -0.003 0.000 0.308 127 V C -1.475 174.862 176.094 0.406 0.000 1.190 127 V CA -1.276 61.288 62.300 0.440 0.000 1.037 127 V CB 1.957 33.974 31.823 0.323 0.000 1.060 127 V HN 0.842 nan 8.190 nan 0.000 0.437 128 F N 2.278 122.462 119.950 0.391 0.000 2.390 128 F HA 0.682 5.207 4.527 -0.003 0.000 0.361 128 F C 0.641 176.630 175.800 0.315 0.000 1.124 128 F CA -0.142 58.071 58.000 0.356 0.000 1.149 128 F CB 1.019 40.318 39.000 0.498 0.000 1.160 128 F HN 0.572 nan 8.300 nan 0.000 0.501 129 R N 4.843 125.509 120.500 0.276 0.000 2.439 129 R HA 0.547 4.885 4.340 -0.003 0.000 0.310 129 R C -1.885 174.391 176.300 -0.040 0.000 0.955 129 R CA -0.976 55.205 56.100 0.134 0.000 0.853 129 R CB 1.342 31.695 30.300 0.089 0.000 1.171 129 R HN 0.645 nan 8.270 nan 0.000 0.449 130 L N 3.532 124.568 121.223 -0.311 0.000 2.295 130 L HA 0.415 4.753 4.340 -0.003 0.000 0.285 130 L C -0.951 175.795 176.870 -0.206 0.000 1.035 130 L CA 0.160 54.711 54.840 -0.482 0.000 0.806 130 L CB 1.565 42.920 42.059 -1.174 0.000 1.214 130 L HN 0.661 nan 8.230 nan 0.000 0.426 131 E N 4.494 124.641 120.200 -0.088 0.000 2.267 131 E HA 0.509 4.857 4.350 -0.003 0.000 0.248 131 E C 0.402 177.029 176.600 0.044 0.000 0.899 131 E CA 0.026 56.436 56.400 0.017 0.000 0.764 131 E CB 1.163 30.827 29.700 -0.060 0.000 1.227 131 E HN 0.958 nan 8.360 nan 0.000 0.421 132 G N 3.110 111.945 108.800 0.058 0.000 2.601 132 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.306 132 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.306 132 G C 0.932 175.846 174.900 0.023 0.000 1.172 132 G CA 0.791 45.913 45.100 0.037 0.000 0.966 132 G HN 0.634 nan 8.290 nan 0.000 0.542 133 T N -2.398 112.160 114.554 0.007 0.000 3.085 133 T HA 0.611 4.959 4.350 -0.003 0.000 0.264 133 T C 0.537 175.209 174.700 -0.047 0.000 1.019 133 T CA 1.082 63.197 62.100 0.025 0.000 0.910 133 T CB 0.499 69.369 68.868 0.002 0.000 1.059 133 T HN 0.807 nan 8.240 nan 0.000 0.542 134 S N 2.181 117.799 115.700 -0.136 0.000 2.420 134 S HA 0.614 5.082 4.470 -0.003 0.000 0.313 134 S C -0.717 173.583 174.600 -0.500 0.000 1.079 134 S CA -0.745 57.240 58.200 -0.359 0.000 1.104 134 S CB 0.977 63.941 63.200 -0.394 0.000 0.969 134 S HN 0.470 nan 8.310 nan 0.000 0.471 135 L N 5.370 126.257 121.223 -0.559 0.000 2.275 135 L HA 0.595 4.933 4.340 -0.003 0.000 0.288 135 L C -1.513 174.985 176.870 -0.620 0.000 1.046 135 L CA -0.138 54.389 54.840 -0.520 0.000 0.805 135 L CB 0.077 41.826 42.059 -0.516 0.000 1.193 135 L HN 0.553 nan 8.230 nan 0.000 0.426 136 Y N 4.687 124.847 120.300 -0.234 0.000 2.562 136 Y HA 0.612 5.160 4.550 -0.003 0.000 0.343 136 Y C -0.281 175.498 175.900 -0.202 0.000 1.025 136 Y CA -1.127 56.857 58.100 -0.192 0.000 1.082 136 Y CB 1.744 40.145 38.460 -0.099 0.000 1.264 136 Y HN 0.265 nan 8.280 nan 0.000 0.478 137 I N 2.167 122.730 120.570 -0.011 0.000 2.362 137 I HA 0.227 4.395 4.170 -0.003 0.000 0.289 137 I C 0.314 176.494 176.117 0.105 0.000 0.994 137 I CA -0.685 60.554 61.300 -0.101 0.000 1.158 137 I CB 1.036 38.934 38.000 -0.169 0.000 1.315 137 I HN 0.730 nan 8.210 nan 0.000 0.451 138 T N 3.224 117.829 114.554 0.084 0.000 2.862 138 T HA 0.514 4.862 4.350 -0.003 0.000 0.276 138 T C -0.163 174.515 174.700 -0.037 0.000 0.974 138 T CA -0.746 61.393 62.100 0.065 0.000 0.966 138 T CB 2.073 70.956 68.868 0.026 0.000 1.072 138 T HN 0.590 nan 8.240 nan 0.000 0.538 139 K N 0.414 120.742 120.400 -0.121 0.000 2.716 139 K HA 0.481 4.799 4.320 -0.003 0.000 0.249 139 K C 0.696 177.200 176.600 -0.159 0.000 1.004 139 K CA 0.069 56.193 56.287 -0.272 0.000 0.968 139 K CB 0.426 32.539 32.500 -0.645 0.000 1.214 139 K HN 1.189 nan 8.250 nan 0.000 0.476 140 G N 3.673 112.389 108.800 -0.141 0.000 2.611 140 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.301 140 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.301 140 G C 0.305 175.155 174.900 -0.084 0.000 1.233 140 G CA 0.515 45.548 45.100 -0.111 0.000 0.993 140 G HN 0.731 nan 8.290 nan 0.000 0.553 141 D N 1.484 121.841 120.400 -0.071 0.000 2.363 141 D HA 0.078 4.716 4.640 -0.003 0.000 0.226 141 D C 0.727 176.977 176.300 -0.084 0.000 1.020 141 D CA 0.818 54.779 54.000 -0.065 0.000 0.892 141 D CB -0.027 40.741 40.800 -0.054 0.000 0.900 141 D HN 0.351 nan 8.370 nan 0.000 0.531 142 D N 0.936 121.290 120.400 -0.078 0.000 2.422 142 D HA -0.009 4.629 4.640 -0.003 0.000 0.227 142 D C 1.375 177.613 176.300 -0.105 0.000 1.190 142 D CA -0.005 53.946 54.000 -0.082 0.000 0.905 142 D CB 0.671 41.465 40.800 -0.009 0.000 1.034 142 D HN -0.028 nan 8.370 nan 0.000 0.507 143 T N 0.246 114.664 114.554 -0.227 0.000 3.051 143 T HA -0.108 4.240 4.350 -0.003 0.000 0.269 143 T C 0.987 175.498 174.700 -0.315 0.000 1.127 143 T CA 0.994 62.923 62.100 -0.286 0.000 1.107 143 T CB -0.323 68.289 68.868 -0.426 0.000 0.898 143 T HN 0.547 nan 8.240 nan 0.000 0.517 144 H N -0.919 117.932 119.070 -0.365 0.000 2.475 144 H HA 0.276 4.830 4.556 -0.003 0.000 0.276 144 H C 1.403 176.684 175.328 -0.078 0.000 1.126 144 H CA -0.431 55.336 56.048 -0.469 0.000 1.023 144 H CB 0.236 29.728 29.762 -0.450 0.000 1.669 144 H HN 0.404 nan 8.280 nan 0.000 0.573 145 H N 1.931 121.008 119.070 0.012 0.000 2.289 145 H HA -0.170 4.384 4.556 -0.003 0.000 0.294 145 H C 0.642 175.998 175.328 0.048 0.000 1.095 145 H CA 1.687 57.747 56.048 0.020 0.000 1.256 145 H CB 0.367 30.127 29.762 -0.003 0.000 1.359 145 H HN 0.108 nan 8.280 nan 0.000 0.487 146 K N 0.038 120.419 120.400 -0.032 0.000 2.601 146 K HA 0.282 4.600 4.320 -0.003 0.000 0.249 146 K C -2.064 174.540 176.600 0.007 0.000 0.966 146 K CA -0.749 55.470 56.287 -0.115 0.000 0.827 146 K CB 0.930 33.321 32.500 -0.181 0.000 1.178 146 K HN 0.195 nan 8.250 nan 0.000 0.437 147 L N 6.086 127.275 121.223 -0.056 0.000 2.315 147 L HA 0.256 4.594 4.340 -0.003 0.000 0.283 147 L C 0.172 176.850 176.870 -0.319 0.000 1.089 147 L CA 0.291 54.957 54.840 -0.289 0.000 0.833 147 L CB 0.995 42.877 42.059 -0.295 0.000 1.170 147 L HN 0.682 nan 8.230 nan 0.000 0.442 148 V N 3.079 122.735 119.914 -0.429 0.000 2.346 148 V HA 0.070 4.188 4.120 -0.003 0.000 0.244 148 V C 0.972 176.813 176.094 -0.422 0.000 1.037 148 V CA 1.582 63.607 62.300 -0.459 0.000 1.029 148 V CB -0.325 31.076 31.823 -0.703 0.000 0.663 148 V HN 0.915 nan 8.190 nan 0.000 0.454 149 T N -1.792 112.500 114.554 -0.437 0.000 3.047 149 T HA 0.259 4.607 4.350 -0.003 0.000 0.340 149 T C 0.247 174.773 174.700 -0.290 0.000 1.421 149 T CA 0.138 62.064 62.100 -0.290 0.000 1.090 149 T CB 1.755 70.505 68.868 -0.197 0.000 1.292 149 T HN 0.240 nan 8.240 nan 0.000 0.480 150 S N 1.795 117.369 115.700 -0.209 0.000 2.577 150 S HA 0.237 4.705 4.470 -0.003 0.000 0.219 150 S C 0.394 174.933 174.600 -0.103 0.000 0.962 150 S CA 0.025 58.113 58.200 -0.185 0.000 0.921 150 S CB 0.038 63.146 63.200 -0.153 0.000 0.789 150 S HN 0.647 nan 8.310 nan 0.000 0.497 151 D N 0.888 121.244 120.400 -0.073 0.000 2.891 151 D HA 0.199 4.837 4.640 -0.003 0.000 0.312 151 D C -0.922 175.370 176.300 -0.013 0.000 1.354 151 D CA -0.744 53.233 54.000 -0.039 0.000 0.838 151 D CB -0.153 40.625 40.800 -0.037 0.000 1.117 151 D HN 0.417 nan 8.370 nan 0.000 0.473 152 Y N 1.539 121.794 120.300 -0.075 0.000 2.402 152 Y HA 0.296 4.844 4.550 -0.003 0.000 0.333 152 Y C -0.233 175.683 175.900 0.026 0.000 1.076 152 Y CA -0.199 57.891 58.100 -0.017 0.000 1.299 152 Y CB 0.421 38.843 38.460 -0.062 0.000 1.197 152 Y HN -0.204 nan 8.280 nan 0.000 0.517 153 K N 7.406 127.352 120.400 -0.757 0.000 2.213 153 K HA 0.347 4.665 4.320 -0.003 0.000 0.270 153 K C -0.758 175.509 176.600 -0.555 0.000 1.002 153 K CA -0.665 55.347 56.287 -0.459 0.000 0.868 153 K CB 1.262 33.612 32.500 -0.251 0.000 1.093 153 K HN 0.681 nan 8.250 nan 0.000 0.454 154 L N 3.676 124.816 121.223 -0.138 0.000 2.573 154 L HA -0.164 4.174 4.340 -0.003 0.000 0.290 154 L C 0.480 177.407 176.870 0.094 0.000 1.247 154 L CA 0.485 55.396 54.840 0.118 0.000 0.876 154 L CB -0.095 42.053 42.059 0.149 0.000 1.123 154 L HN 0.871 nan 8.230 nan 0.000 0.505 155 N N -0.324 118.524 118.700 0.248 0.000 2.948 155 N HA -0.143 4.595 4.740 -0.003 0.000 0.239 155 N C -0.054 175.558 175.510 0.169 0.000 0.954 155 N CA 1.181 54.360 53.050 0.215 0.000 0.941 155 N CB -1.306 37.265 38.487 0.140 0.000 1.101 155 N HN 0.651 nan 8.380 nan 0.000 0.579 156 T N 1.508 116.150 114.554 0.146 0.000 2.749 156 T HA 0.430 4.778 4.350 -0.003 0.000 0.295 156 T C 0.753 175.661 174.700 0.348 0.000 0.936 156 T CA -0.378 61.800 62.100 0.129 0.000 1.060 156 T CB 2.012 70.856 68.868 -0.040 0.000 0.904 156 T HN -0.072 nan 8.240 nan 0.000 0.500 157 V N 5.897 125.922 119.914 0.184 0.000 2.530 157 V HA 0.503 4.621 4.120 -0.003 0.000 0.282 157 V C -0.082 176.119 176.094 0.178 0.000 1.048 157 V CA -0.370 62.006 62.300 0.126 0.000 0.997 157 V CB -0.294 31.471 31.823 -0.097 0.000 0.987 157 V HN 0.814 nan 8.190 nan 0.000 0.477 158 F N 1.534 121.532 119.950 0.081 0.000 2.620 158 F HA 0.780 5.305 4.527 -0.003 0.000 0.320 158 F C -0.439 175.253 175.800 -0.179 0.000 1.069 158 F CA -1.349 56.613 58.000 -0.064 0.000 0.953 158 F CB 1.769 40.788 39.000 0.032 0.000 1.322 158 F HN 0.451 nan 8.300 nan 0.000 0.479 159 E N 0.951 121.045 120.200 -0.177 0.000 2.145 159 E HA 0.584 4.932 4.350 -0.003 0.000 0.270 159 E C -0.640 175.737 176.600 -0.372 0.000 0.906 159 E CA -0.796 55.374 56.400 -0.383 0.000 0.761 159 E CB 1.450 30.989 29.700 -0.269 0.000 1.116 159 E HN 1.048 nan 8.360 nan 0.000 0.408 160 G N 3.531 111.711 108.800 -1.034 0.000 2.417 160 G HA2 0.481 4.439 3.960 -0.003 0.000 0.334 160 G HA3 0.481 4.439 3.960 -0.003 0.000 0.334 160 G C -1.244 173.125 174.900 -0.885 0.000 1.150 160 G CA -0.537 43.948 45.100 -1.025 0.000 0.923 160 G HN 0.449 nan 8.290 nan 0.000 0.485 161 K N 0.437 120.705 120.400 -0.220 0.000 2.525 161 K HA 0.535 4.853 4.320 -0.003 0.000 0.254 161 K C -1.863 174.867 176.600 0.216 0.000 0.934 161 K CA -0.699 55.578 56.287 -0.017 0.000 0.802 161 K CB 1.635 34.135 32.500 -0.001 0.000 1.295 161 K HN 0.274 nan 8.250 nan 0.000 0.433 162 F N 2.640 122.819 119.950 0.383 0.000 2.482 162 F HA 0.481 5.006 4.527 -0.003 0.000 0.331 162 F C -0.488 175.535 175.800 0.372 0.000 1.115 162 F CA -0.739 57.535 58.000 0.456 0.000 0.955 162 F CB 2.161 41.505 39.000 0.574 0.000 1.136 162 F HN 0.044 nan 8.300 nan 0.000 0.452 163 V N 4.440 124.705 119.914 0.586 0.000 2.482 163 V HA 0.491 4.609 4.120 -0.003 0.000 0.295 163 V C -0.841 175.486 176.094 0.388 0.000 1.026 163 V CA -0.789 61.755 62.300 0.407 0.000 0.856 163 V CB 1.806 33.837 31.823 0.346 0.000 1.001 163 V HN 0.482 nan 8.190 nan 0.000 0.424 164 V N 4.422 124.552 119.914 0.360 0.000 2.417 164 V HA 0.895 5.013 4.120 -0.003 0.000 0.291 164 V C -0.049 176.231 176.094 0.309 0.000 1.024 164 V CA -0.193 62.329 62.300 0.372 0.000 0.861 164 V CB 1.626 33.752 31.823 0.506 0.000 0.985 164 V HN 1.064 nan 8.190 nan 0.000 0.436 165 S N 2.070 117.924 115.700 0.256 0.000 2.565 165 S HA 0.630 5.098 4.470 -0.003 0.000 0.274 165 S C 0.303 175.001 174.600 0.162 0.000 1.144 165 S CA -0.006 58.309 58.200 0.192 0.000 0.849 165 S CB 1.310 64.581 63.200 0.117 0.000 1.103 165 S HN 2.273 nan 8.310 nan 0.000 0.455 166 G N 0.590 109.471 108.800 0.135 0.000 2.321 166 G HA2 0.209 4.168 3.960 -0.003 0.000 0.287 166 G HA3 0.209 4.168 3.960 -0.003 0.000 0.287 166 G C 1.507 176.469 174.900 0.103 0.000 1.018 166 G CA 1.006 46.169 45.100 0.105 0.000 0.855 166 G HN 2.651 nan 8.290 nan 0.000 0.507 167 G N -1.825 107.047 108.800 0.121 0.000 2.160 167 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.251 167 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.251 167 G C 0.200 175.177 174.900 0.128 0.000 1.008 167 G CA 1.130 46.290 45.100 0.101 0.000 0.724 167 G HN 1.052 nan 8.290 nan 0.000 0.514 168 K N -0.381 120.115 120.400 0.161 0.000 2.464 168 K HA 0.661 4.979 4.320 -0.003 0.000 0.253 168 K C -0.350 176.375 176.600 0.208 0.000 0.933 168 K CA -0.802 55.583 56.287 0.163 0.000 0.801 168 K CB 2.253 34.831 32.500 0.131 0.000 1.271 168 K HN 0.179 nan 8.250 nan 0.000 0.430 169 I N 2.771 123.462 120.570 0.201 0.000 2.355 169 I HA 0.244 4.412 4.170 -0.003 0.000 0.288 169 I C -0.105 176.143 176.117 0.218 0.000 0.999 169 I CA -0.844 60.603 61.300 0.246 0.000 1.163 169 I CB 1.220 39.349 38.000 0.214 0.000 1.316 169 I HN 0.055 nan 8.210 nan 0.000 0.454 170 K N 6.238 126.788 120.400 0.250 0.000 2.213 170 K HA 0.558 4.876 4.320 -0.003 0.000 0.270 170 K C -0.814 175.871 176.600 0.141 0.000 1.002 170 K CA -0.617 55.737 56.287 0.113 0.000 0.868 170 K CB 2.441 35.035 32.500 0.156 0.000 1.093 170 K HN 0.278 nan 8.250 nan 0.000 0.454 171 V N 4.576 124.460 119.914 -0.051 0.000 2.448 171 V HA 0.401 4.519 4.120 -0.003 0.000 0.295 171 V C -0.876 175.111 176.094 -0.178 0.000 1.025 171 V CA -0.952 61.377 62.300 0.048 0.000 0.859 171 V CB 0.626 32.503 31.823 0.090 0.000 0.988 171 V HN 0.556 nan 8.190 nan 0.000 0.431 172 Y N 3.369 123.767 120.300 0.164 0.000 2.509 172 Y HA 0.658 5.206 4.550 -0.003 0.000 0.341 172 Y C -0.682 175.384 175.900 0.276 0.000 1.038 172 Y CA -0.878 57.319 58.100 0.163 0.000 1.089 172 Y CB 2.076 40.591 38.460 0.092 0.000 1.241 172 Y HN 0.652 nan 8.280 nan 0.000 0.468 173 Y N 2.865 123.318 120.300 0.256 0.000 2.329 173 Y HA 0.349 4.898 4.550 -0.003 0.000 0.328 173 Y C -0.349 175.649 175.900 0.164 0.000 0.992 173 Y CA -1.520 56.716 58.100 0.227 0.000 1.151 173 Y CB 0.777 39.322 38.460 0.141 0.000 1.150 173 Y HN 0.775 nan 8.280 nan 0.000 0.450 174 N N 4.458 123.015 118.700 -0.240 0.000 2.716 174 N HA -0.211 4.527 4.740 -0.003 0.000 0.250 174 N C 1.000 176.478 175.510 -0.053 0.000 1.033 174 N CA 1.822 54.736 53.050 -0.228 0.000 0.727 174 N CB -1.171 37.086 38.487 -0.383 0.000 0.950 174 N HN 1.457 nan 8.380 nan 0.000 0.541 175 G N -3.133 105.676 108.800 0.014 0.000 2.205 175 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.261 175 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.261 175 G C 0.042 175.054 174.900 0.187 0.000 0.980 175 G CA 0.396 45.521 45.100 0.042 0.000 0.632 175 G HN 0.516 nan 8.290 nan 0.000 0.533 176 V N 1.841 121.897 119.914 0.237 0.000 2.394 176 V HA 0.621 4.739 4.120 -0.003 0.000 0.282 176 V C 0.686 176.933 176.094 0.256 0.000 1.031 176 V CA -0.802 61.643 62.300 0.242 0.000 0.881 176 V CB 1.623 33.546 31.823 0.166 0.000 0.982 176 V HN 0.460 nan 8.190 nan 0.000 0.451 177 L N 5.391 126.710 121.223 0.160 0.000 2.534 177 L HA 0.162 4.500 4.340 -0.003 0.000 0.271 177 L C 1.190 177.997 176.870 -0.106 0.000 1.178 177 L CA 0.967 55.682 54.840 -0.208 0.000 0.907 177 L CB 0.656 42.600 42.059 -0.191 0.000 1.164 177 L HN 0.677 nan 8.230 nan 0.000 0.482 178 Q N 2.610 122.325 119.800 -0.141 0.000 2.324 178 Q HA 0.213 4.552 4.340 -0.003 0.000 0.207 178 Q C 0.423 176.375 176.000 -0.080 0.000 0.928 178 Q CA 0.764 56.517 55.803 -0.084 0.000 0.890 178 Q CB 0.502 29.187 28.738 -0.088 0.000 1.001 178 Q HN 0.783 nan 8.270 nan 0.000 0.517 179 T N -0.487 114.021 114.554 -0.077 0.000 2.827 179 T HA 0.349 4.697 4.350 -0.003 0.000 0.328 179 T C -1.635 173.074 174.700 0.016 0.000 1.598 179 T CA -0.367 61.738 62.100 0.007 0.000 1.043 179 T CB 1.722 70.666 68.868 0.127 0.000 1.447 179 T HN -0.110 nan 8.240 nan 0.000 0.491 180 T N 3.411 118.002 114.554 0.062 0.000 2.809 180 T HA 0.631 4.979 4.350 -0.003 0.000 0.284 180 T C -0.542 174.215 174.700 0.095 0.000 0.992 180 T CA -0.401 61.739 62.100 0.067 0.000 0.957 180 T CB 0.365 69.265 68.868 0.053 0.000 0.942 180 T HN 0.485 nan 8.240 nan 0.000 0.439 181 I N 2.253 122.876 120.570 0.088 0.000 2.378 181 I HA 0.319 4.487 4.170 -0.003 0.000 0.291 181 I C 0.435 176.601 176.117 0.082 0.000 0.992 181 I CA -0.727 60.603 61.300 0.049 0.000 1.154 181 I CB 1.825 39.809 38.000 -0.027 0.000 1.315 181 I HN 0.489 nan 8.210 nan 0.000 0.448 182 S N 4.407 120.150 115.700 0.073 0.000 2.510 182 S HA 0.225 4.693 4.470 -0.003 0.000 0.279 182 S C -0.601 174.085 174.600 0.144 0.000 1.284 182 S CA 0.084 58.339 58.200 0.092 0.000 1.059 182 S CB -0.041 63.196 63.200 0.060 0.000 0.901 182 S HN 0.524 nan 8.310 nan 0.000 0.491 183 H N 1.008 120.090 119.070 0.020 0.000 3.128 183 H HA 0.344 4.898 4.556 -0.003 0.000 0.336 183 H C 0.303 175.640 175.328 0.016 0.000 1.026 183 H CA -0.470 55.578 56.048 0.001 0.000 1.376 183 H CB 0.919 30.680 29.762 -0.002 0.000 1.882 183 H HN 0.536 nan 8.280 nan 0.000 0.479 184 T N 0.675 115.024 114.554 -0.342 0.000 3.040 184 T HA 0.196 4.544 4.350 -0.003 0.000 0.266 184 T C 0.479 174.985 174.700 -0.324 0.000 1.005 184 T CA 0.219 62.175 62.100 -0.241 0.000 0.906 184 T CB -0.155 68.645 68.868 -0.112 0.000 1.082 184 T HN 0.522 nan 8.240 nan 0.000 0.531 185 S N 1.206 116.555 115.700 -0.584 0.000 2.603 185 S HA 0.642 5.111 4.470 -0.003 0.000 0.268 185 S C 0.205 174.625 174.600 -0.300 0.000 1.317 185 S CA -0.594 57.377 58.200 -0.381 0.000 1.012 185 S CB 1.237 64.236 63.200 -0.335 0.000 0.926 185 S HN 0.290 nan 8.310 nan 0.000 0.539 186 S N -0.118 115.471 115.700 -0.185 0.000 2.677 186 S HA 0.771 5.239 4.470 -0.003 0.000 0.290 186 S C 1.123 175.607 174.600 -0.194 0.000 1.124 186 S CA -0.087 58.016 58.200 -0.162 0.000 1.017 186 S CB 0.342 63.480 63.200 -0.103 0.000 1.215 186 S HN 1.979 nan 8.310 nan 0.000 0.524 187 G N 1.463 110.133 108.800 -0.217 0.000 2.160 187 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.251 187 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.251 187 G C -0.229 174.480 174.900 -0.319 0.000 1.008 187 G CA -0.270 44.704 45.100 -0.209 0.000 0.724 187 G HN 0.512 nan 8.290 nan 0.000 0.514 188 N N -0.151 118.140 118.700 -0.683 0.000 2.483 188 N HA 0.660 5.398 4.740 -0.003 0.000 0.269 188 N C -0.162 174.465 175.510 -1.471 0.000 1.209 188 N CA 0.719 53.086 53.050 -1.139 0.000 0.969 188 N CB 1.111 38.601 38.487 -1.662 0.000 1.173 188 N HN 0.685 nan 8.380 nan 0.000 0.475 189 Y N -1.790 117.860 120.300 -1.083 0.000 2.641 189 Y HA 0.562 5.110 4.550 -0.004 0.000 0.333 189 Y C -1.666 174.127 175.900 -0.178 0.000 1.174 189 Y CA -1.352 56.418 58.100 -0.549 0.000 1.057 189 Y CB 0.381 38.675 38.460 -0.276 0.000 1.322 189 Y HN 0.170 nan 8.280 nan 0.000 0.457 190 F N 1.861 122.102 119.950 0.484 0.000 2.403 190 F HA 0.739 5.265 4.527 -0.003 0.000 0.326 190 F C 0.017 176.108 175.800 0.484 0.000 1.081 190 F CA -0.835 57.419 58.000 0.423 0.000 1.041 190 F CB 1.688 41.022 39.000 0.556 0.000 1.234 190 F HN 0.398 nan 8.300 nan 0.000 0.503 191 K N 1.154 121.902 120.400 0.579 0.000 2.508 191 K HA 0.891 5.210 4.320 -0.003 0.000 0.260 191 K C -1.638 175.044 176.600 0.137 0.000 0.949 191 K CA -1.227 55.289 56.287 0.381 0.000 0.834 191 K CB 2.798 35.427 32.500 0.215 0.000 1.365 191 K HN 0.661 nan 8.250 nan 0.000 0.437 192 A N 0.704 123.460 122.820 -0.107 0.000 2.540 192 A HA 0.864 5.182 4.320 -0.003 0.000 0.297 192 A C -0.473 176.744 177.584 -0.611 0.000 1.056 192 A CA 0.095 51.902 52.037 -0.383 0.000 0.700 192 A CB 1.846 20.538 19.000 -0.513 0.000 1.280 192 A HN 0.908 nan 8.150 nan 0.000 0.398 193 G N -0.319 108.083 108.800 -0.663 0.000 2.439 193 G HA2 0.608 4.566 3.960 -0.003 0.000 0.186 193 G HA3 0.608 4.566 3.960 -0.003 0.000 0.186 193 G C -0.527 174.156 174.900 -0.361 0.000 1.260 193 G CA 0.196 44.674 45.100 -1.036 0.000 1.020 193 G HN 2.247 nan 8.290 nan 0.000 0.470 194 A N -0.641 122.116 122.820 -0.104 0.000 2.293 194 A HA 0.641 4.959 4.320 -0.003 0.000 0.312 194 A C -1.357 176.387 177.584 0.268 0.000 1.309 194 A CA -0.362 51.779 52.037 0.173 0.000 0.839 194 A CB 0.760 19.939 19.000 0.299 0.000 1.155 194 A HN 1.648 nan 8.150 nan 0.000 0.501 195 Y N 3.018 123.390 120.300 0.121 0.000 2.587 195 Y HA 0.410 4.958 4.550 -0.003 0.000 0.328 195 Y C -0.009 175.963 175.900 0.120 0.000 0.980 195 Y CA -1.065 57.107 58.100 0.121 0.000 1.272 195 Y CB 0.580 39.109 38.460 0.115 0.000 1.094 195 Y HN 0.518 nan 8.280 nan 0.000 0.503 196 T N 6.353 121.023 114.554 0.194 0.000 2.769 196 T HA 0.073 4.421 4.350 -0.003 0.000 0.293 196 T C 0.449 174.966 174.700 -0.306 0.000 0.931 196 T CA -0.339 61.773 62.100 0.020 0.000 1.139 196 T CB 0.287 69.233 68.868 0.129 0.000 0.881 196 T HN 0.420 nan 8.240 nan 0.000 0.532 197 Q N 2.129 121.638 119.800 -0.485 0.000 2.938 197 Q HA 0.496 4.834 4.340 -0.003 0.000 0.343 197 Q C -0.108 175.227 176.000 -1.107 0.000 1.185 197 Q CA -0.190 54.972 55.803 -1.068 0.000 0.939 197 Q CB -0.167 28.228 28.738 -0.571 0.000 1.480 197 Q HN 0.776 nan 8.270 nan 0.000 0.442 198 A N 1.524 123.869 122.820 -0.792 0.000 2.594 198 A HA 0.638 4.956 4.320 -0.003 0.000 0.296 198 A C -0.871 176.804 177.584 0.153 0.000 1.061 198 A CA -0.864 51.054 52.037 -0.198 0.000 0.689 198 A CB 1.208 20.129 19.000 -0.132 0.000 1.280 198 A HN 0.446 nan 8.150 nan 0.000 0.406 199 N N -1.119 117.742 118.700 0.268 0.000 3.229 199 N HA 0.372 5.110 4.740 -0.003 0.000 0.315 199 N C 0.410 175.991 175.510 0.119 0.000 1.520 199 N CA -0.100 53.073 53.050 0.205 0.000 0.769 199 N CB 0.279 38.893 38.487 0.212 0.000 1.766 199 N HN 0.362 nan 8.380 nan 0.000 0.618 200 c N -0.142 118.510 118.600 0.086 0.000 2.466 200 c HA 0.028 4.596 4.570 -0.003 0.000 0.283 200 c C 2.392 176.511 174.090 0.048 0.000 1.472 200 c CA 1.140 57.505 56.329 0.060 0.000 1.765 200 c CB -1.961 40.578 42.510 0.049 0.000 1.724 200 c HN 0.818 nan 8.230 nan 0.000 0.560 201 S N 2.274 118.005 115.700 0.052 0.000 2.446 201 S HA -0.068 4.400 4.470 -0.003 0.000 0.225 201 S C 1.016 175.640 174.600 0.039 0.000 1.016 201 S CA 1.288 59.510 58.200 0.036 0.000 0.943 201 S CB -0.355 62.858 63.200 0.023 0.000 0.786 201 S HN 0.744 nan 8.310 nan 0.000 0.508 202 N N 0.192 118.926 118.700 0.056 0.000 2.194 202 N HA 0.310 5.048 4.740 -0.003 0.000 0.231 202 N C -0.497 175.021 175.510 0.014 0.000 1.247 202 N CA -0.227 52.845 53.050 0.037 0.000 0.884 202 N CB 0.759 39.276 38.487 0.051 0.000 1.146 202 N HN 0.231 nan 8.380 nan 0.000 0.516 203 S N -0.038 115.677 115.700 0.025 0.000 2.572 203 S HA 0.700 5.168 4.470 -0.003 0.000 0.274 203 S C -1.490 173.127 174.600 0.028 0.000 1.150 203 S CA -0.480 57.728 58.200 0.014 0.000 0.944 203 S CB 0.704 63.911 63.200 0.012 0.000 1.071 203 S HN 0.361 nan 8.310 nan 0.000 0.479 204 S N 4.199 119.913 115.700 0.023 0.000 2.570 204 S HA 0.819 5.287 4.470 -0.003 0.000 0.286 204 S C -3.077 171.543 174.600 0.033 0.000 1.099 204 S CA -1.336 56.883 58.200 0.031 0.000 0.913 204 S CB 1.630 64.844 63.200 0.024 0.000 1.085 204 S HN 0.607 nan 8.310 nan 0.000 0.480 205 P HA 0.221 nan 4.420 nan 0.000 0.274 205 P C -0.452 176.885 177.300 0.061 0.000 1.237 205 P CA -0.523 62.607 63.100 0.049 0.000 0.793 205 P CB 0.617 32.349 31.700 0.053 0.000 0.977 206 c N 2.339 120.973 118.600 0.057 0.000 2.365 206 c HA 0.455 5.023 4.570 -0.003 0.000 0.412 206 c C 0.567 174.702 174.090 0.075 0.000 1.023 206 c CA 0.289 56.656 56.329 0.063 0.000 1.287 206 c CB -2.680 39.860 42.510 0.050 0.000 1.675 206 c HN 0.598 nan 8.230 nan 0.000 0.520 207 S N 2.463 118.221 115.700 0.097 0.000 2.588 207 S HA 0.421 4.889 4.470 -0.003 0.000 0.275 207 S C 0.711 175.412 174.600 0.169 0.000 1.130 207 S CA -0.375 57.896 58.200 0.119 0.000 0.855 207 S CB 1.911 65.178 63.200 0.113 0.000 1.116 207 S HN 0.575 nan 8.310 nan 0.000 0.472 208 S N 1.614 117.431 115.700 0.196 0.000 2.555 208 S HA -0.029 4.439 4.470 -0.003 0.000 0.230 208 S C 1.623 176.441 174.600 0.364 0.000 0.978 208 S CA 1.031 59.408 58.200 0.295 0.000 0.934 208 S CB -0.271 63.144 63.200 0.358 0.000 0.766 208 S HN 0.837 nan 8.310 nan 0.000 0.533 209 S N 0.985 116.863 115.700 0.297 0.000 2.593 209 S HA 0.140 4.608 4.470 -0.003 0.000 0.217 209 S C 0.344 175.144 174.600 0.333 0.000 0.966 209 S CA -0.329 58.077 58.200 0.343 0.000 0.914 209 S CB -0.208 63.114 63.200 0.204 0.000 0.776 209 S HN 0.307 nan 8.310 nan 0.000 0.523 210 N N 1.531 120.406 118.700 0.292 0.000 2.546 210 N HA 0.396 5.134 4.740 -0.003 0.000 0.238 210 N C -1.100 174.569 175.510 0.266 0.000 0.984 210 N CA -0.735 52.420 53.050 0.174 0.000 0.935 210 N CB 0.414 38.980 38.487 0.131 0.000 1.122 210 N HN 0.556 nan 8.380 nan 0.000 0.510 211 Y N -0.317 120.110 120.300 0.210 0.000 2.670 211 Y HA 0.788 5.336 4.550 -0.003 0.000 0.334 211 Y C -0.188 175.892 175.900 0.300 0.000 1.185 211 Y CA -1.593 56.637 58.100 0.216 0.000 1.053 211 Y CB 0.541 39.121 38.460 0.199 0.000 1.298 211 Y HN 0.241 nan 8.280 nan 0.000 0.459 212 G N 0.701 109.803 108.800 0.502 0.000 2.388 212 G HA2 0.544 4.502 3.960 -0.003 0.000 0.330 212 G HA3 0.544 4.502 3.960 -0.003 0.000 0.330 212 G C -1.941 173.295 174.900 0.561 0.000 1.142 212 G CA -0.826 44.540 45.100 0.443 0.000 0.908 212 G HN 0.829 nan 8.290 nan 0.000 0.473 213 Q N 0.691 120.811 119.800 0.534 0.000 2.315 213 Q HA 0.606 4.944 4.340 -0.003 0.000 0.273 213 Q C -1.863 174.368 176.000 0.385 0.000 1.053 213 Q CA -0.616 55.463 55.803 0.459 0.000 0.817 213 Q CB 2.860 31.886 28.738 0.480 0.000 1.326 213 Q HN 0.429 nan 8.270 nan 0.000 0.423 214 V N 1.875 121.969 119.914 0.300 0.000 2.789 214 V HA 0.561 4.679 4.120 -0.003 0.000 0.311 214 V C -0.846 175.347 176.094 0.165 0.000 1.073 214 V CA -0.652 61.747 62.300 0.164 0.000 0.921 214 V CB 2.368 34.196 31.823 0.007 0.000 1.009 214 V HN 0.804 nan 8.190 nan 0.000 0.426 215 S N 3.882 119.612 115.700 0.051 0.000 2.449 215 S HA 0.677 5.145 4.470 -0.003 0.000 0.310 215 S C -0.864 173.560 174.600 -0.293 0.000 1.096 215 S CA -0.368 57.762 58.200 -0.118 0.000 1.095 215 S CB 1.346 64.466 63.200 -0.133 0.000 1.007 215 S HN 0.527 nan 8.310 nan 0.000 0.474 216 L N 4.158 125.196 121.223 -0.307 0.000 2.287 216 L HA 0.497 4.835 4.340 -0.003 0.000 0.287 216 L C -0.776 175.820 176.870 -0.457 0.000 1.022 216 L CA -0.114 54.575 54.840 -0.250 0.000 0.814 216 L CB 0.604 42.679 42.059 0.027 0.000 1.217 216 L HN 0.733 nan 8.230 nan 0.000 0.420 217 Y N 2.861 123.138 120.300 -0.037 0.000 2.524 217 Y HA 0.359 4.907 4.550 -0.003 0.000 0.270 217 Y C 0.712 176.586 175.900 -0.044 0.000 1.094 217 Y CA -0.113 57.960 58.100 -0.045 0.000 1.276 217 Y CB 0.462 38.885 38.460 -0.062 0.000 1.130 217 Y HN 0.468 nan 8.280 nan 0.000 0.536 218 K N 0.562 121.004 120.400 0.070 0.000 2.523 218 K HA 0.553 4.872 4.320 -0.003 0.000 0.257 218 K C -2.373 174.240 176.600 0.023 0.000 0.932 218 K CA -0.896 55.411 56.287 0.033 0.000 0.812 218 K CB 1.901 34.408 32.500 0.011 0.000 1.326 218 K HN -0.073 nan 8.250 nan 0.000 0.433 219 L N 3.381 124.619 121.223 0.025 0.000 2.596 219 L HA 0.371 4.709 4.340 -0.003 0.000 0.265 219 L C -2.007 174.928 176.870 0.109 0.000 0.962 219 L CA 0.122 54.983 54.840 0.035 0.000 0.891 219 L CB 1.859 43.860 42.059 -0.096 0.000 1.248 219 L HN 0.667 nan 8.230 nan 0.000 0.410 220 Q N 4.311 124.183 119.800 0.121 0.000 2.285 220 Q HA 0.761 5.099 4.340 -0.003 0.000 0.269 220 Q C -1.480 174.581 176.000 0.102 0.000 1.030 220 Q CA -0.852 55.022 55.803 0.118 0.000 0.788 220 Q CB 3.316 32.081 28.738 0.045 0.000 1.266 220 Q HN 0.409 nan 8.270 nan 0.000 0.438 221 V N 1.871 121.864 119.914 0.131 0.000 2.656 221 V HA 0.708 4.826 4.120 -0.003 0.000 0.307 221 V C -0.274 175.781 176.094 -0.064 0.000 1.051 221 V CA -0.432 61.883 62.300 0.025 0.000 0.893 221 V CB 2.103 34.019 31.823 0.154 0.000 0.999 221 V HN 0.971 nan 8.190 nan 0.000 0.426 222 T N 0.711 115.130 114.554 -0.225 0.000 2.903 222 T HA 0.700 5.048 4.350 -0.003 0.000 0.299 222 T C -1.167 173.233 174.700 -0.501 0.000 1.093 222 T CA -0.756 61.209 62.100 -0.225 0.000 1.002 222 T CB 2.118 70.918 68.868 -0.114 0.000 1.127 222 T HN 0.629 nan 8.240 nan 0.000 0.488 223 H N 0.648 119.691 119.070 -0.045 0.000 2.856 223 H HA 0.716 5.270 4.556 -0.003 0.000 0.355 223 H C -0.472 174.796 175.328 -0.101 0.000 1.079 223 H CA -0.583 55.402 56.048 -0.105 0.000 1.240 223 H CB 2.141 31.893 29.762 -0.015 0.000 1.701 223 H HN 1.030 nan 8.280 nan 0.000 0.527 224 S N 0.000 115.663 115.700 -0.062 0.000 2.498 224 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 224 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 224 S CB 0.000 63.172 63.200 -0.047 0.000 0.593 224 S HN 0.000 nan 8.310 nan 0.000 0.517