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 2cv4_1_C DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL Y 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.232 177.300 -0.113 0.000 1.155 2 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 2 P CB 0.000 31.650 31.700 -0.083 0.000 0.726 3 G N -0.465 108.260 108.800 -0.126 0.000 2.523 3 G HA2 0.563 4.522 3.960 -0.001 0.000 0.291 3 G HA3 0.563 4.522 3.960 -0.001 0.000 0.291 3 G C -1.140 173.719 174.900 -0.067 0.000 1.450 3 G CA -0.141 44.906 45.100 -0.089 0.000 0.790 3 G HN 0.819 nan 8.290 nan 0.000 0.496 4 S N -0.970 114.711 115.700 -0.031 0.000 2.584 4 S HA 0.813 5.283 4.470 -0.001 0.000 0.273 4 S C -0.319 174.291 174.600 0.017 0.000 1.311 4 S CA -0.205 57.989 58.200 -0.010 0.000 1.034 4 S CB 1.280 64.476 63.200 -0.005 0.000 0.939 4 S HN 0.706 nan 8.310 nan 0.000 0.513 5 I N 1.286 121.879 120.570 0.037 0.000 2.984 5 I HA 0.452 4.622 4.170 -0.001 0.000 0.303 5 I C -2.641 173.539 176.117 0.105 0.000 1.381 5 I CA -1.873 59.487 61.300 0.100 0.000 0.988 5 I CB 2.102 40.167 38.000 0.109 0.000 1.307 5 I HN 0.494 nan 8.210 nan 0.000 0.460 6 P HA 0.505 nan 4.420 nan 0.000 0.274 6 P C -1.301 176.096 177.300 0.161 0.000 1.237 6 P CA -0.340 62.823 63.100 0.104 0.000 0.793 6 P CB 0.473 32.204 31.700 0.051 0.000 0.977 7 L N 1.114 122.402 121.223 0.108 0.000 2.319 7 L HA 0.490 4.829 4.340 -0.001 0.000 0.267 7 L C 0.398 177.329 176.870 0.102 0.000 1.011 7 L CA -1.178 53.724 54.840 0.103 0.000 0.818 7 L CB 1.096 43.192 42.059 0.062 0.000 1.316 7 L HN 0.249 nan 8.230 nan 0.000 0.432 8 I N 1.393 122.019 120.570 0.094 0.000 2.710 8 I HA 0.074 4.244 4.170 -0.001 0.000 0.286 8 I C 1.274 177.422 176.117 0.051 0.000 1.181 8 I CA 1.369 62.715 61.300 0.077 0.000 1.430 8 I CB 0.572 38.611 38.000 0.064 0.000 1.367 8 I HN 0.978 nan 8.210 nan 0.000 0.577 9 G N 4.255 113.077 108.800 0.037 0.000 2.279 9 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.223 9 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.223 9 G C 0.141 175.053 174.900 0.019 0.000 1.015 9 G CA -0.412 44.700 45.100 0.020 0.000 0.621 9 G HN 0.622 nan 8.290 nan 0.000 0.506 10 E N 0.886 121.106 120.200 0.033 0.000 2.349 10 E HA 0.502 4.852 4.350 -0.001 0.000 0.262 10 E C 0.486 177.107 176.600 0.035 0.000 1.088 10 E CA -0.793 55.624 56.400 0.028 0.000 0.899 10 E CB 0.976 30.691 29.700 0.025 0.000 1.044 10 E HN 0.182 nan 8.360 nan 0.000 0.420 11 R N 1.373 121.893 120.500 0.034 0.000 2.539 11 R HA 0.113 4.453 4.340 -0.001 0.000 0.275 11 R C -0.521 175.835 176.300 0.092 0.000 1.077 11 R CA -0.243 55.894 56.100 0.060 0.000 1.097 11 R CB 0.350 30.679 30.300 0.049 0.000 1.018 11 R HN 0.428 nan 8.270 nan 0.000 0.483 12 F N 4.849 124.794 119.950 -0.008 0.000 2.529 12 F HA 0.197 4.723 4.527 -0.001 0.000 0.365 12 F C -1.616 174.183 175.800 -0.003 0.000 1.102 12 F CA -1.640 56.352 58.000 -0.013 0.000 1.271 12 F CB 0.507 39.535 39.000 0.047 0.000 1.120 12 F HN 0.414 nan 8.300 nan 0.000 0.579 13 P HA -0.026 nan 4.420 nan 0.000 0.262 13 P C -0.715 176.615 177.300 0.050 0.000 1.182 13 P CA 0.133 63.120 63.100 -0.188 0.000 0.761 13 P CB 0.481 31.970 31.700 -0.352 0.000 0.795 17 V N -0.958 118.935 119.914 -0.034 0.000 2.914 17 V HA 0.766 4.885 4.120 -0.001 0.000 0.314 17 V C -0.272 175.793 176.094 -0.048 0.000 1.084 17 V CA -0.549 61.733 62.300 -0.030 0.000 0.963 17 V CB 2.040 33.850 31.823 -0.021 0.000 1.025 17 V HN 0.586 nan 8.190 nan 0.000 0.432 18 T N 3.172 117.704 114.554 -0.037 0.000 2.749 18 T HA 0.672 5.021 4.350 -0.001 0.000 0.287 18 T C 0.186 174.863 174.700 -0.038 0.000 0.970 18 T CA 0.185 62.257 62.100 -0.047 0.000 0.980 18 T CB 0.960 69.798 68.868 -0.050 0.000 0.924 18 T HN 1.274 nan 8.240 nan 0.000 0.456 19 T N -0.881 113.647 114.554 -0.044 0.000 2.926 19 T HA 0.412 4.761 4.350 -0.001 0.000 0.289 19 T C 0.531 175.233 174.700 0.003 0.000 1.054 19 T CA -0.906 61.183 62.100 -0.019 0.000 1.015 19 T CB 1.411 70.231 68.868 -0.079 0.000 1.167 19 T HN 0.413 nan 8.240 nan 0.000 0.526 20 D N -1.314 119.117 120.400 0.052 0.000 2.352 20 D HA -0.013 4.626 4.640 -0.001 0.000 0.232 20 D C 0.875 177.300 176.300 0.208 0.000 1.055 20 D CA 0.544 54.598 54.000 0.089 0.000 0.891 20 D CB -0.626 40.260 40.800 0.144 0.000 0.897 20 D HN 0.851 nan 8.370 nan 0.000 0.529 21 H N -1.204 117.846 119.070 -0.034 0.000 2.893 21 H HA 0.443 4.999 4.556 -0.001 0.000 0.270 21 H C 0.839 176.130 175.328 -0.061 0.000 1.095 21 H CA -0.282 55.740 56.048 -0.044 0.000 1.186 21 H CB 1.166 30.902 29.762 -0.044 0.000 1.562 21 H HN 0.278 nan 8.280 nan 0.000 0.536 22 G N 0.714 109.543 108.800 0.048 0.000 2.384 22 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.668 22 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.668 22 G C -1.093 173.774 174.900 -0.055 0.000 1.280 22 G CA -0.721 44.371 45.100 -0.013 0.000 0.992 22 G HN 0.042 nan 8.290 nan 0.000 0.512 23 V N 0.894 120.770 119.914 -0.063 0.000 2.508 23 V HA 0.517 4.637 4.120 -0.001 0.000 0.281 23 V C 0.854 176.872 176.094 -0.128 0.000 1.041 23 V CA 0.239 62.492 62.300 -0.079 0.000 1.016 23 V CB 0.674 32.465 31.823 -0.054 0.000 0.984 23 V HN 0.593 nan 8.190 nan 0.000 0.478 24 I N 4.572 125.044 120.570 -0.162 0.000 2.608 24 I HA 0.460 4.629 4.170 -0.001 0.000 0.295 24 I C -0.169 175.844 176.117 -0.172 0.000 1.049 24 I CA -0.840 60.303 61.300 -0.261 0.000 1.063 24 I CB 2.282 40.042 38.000 -0.401 0.000 1.248 24 I HN 0.505 nan 8.210 nan 0.000 0.424 25 K N 6.607 126.920 120.400 -0.144 0.000 2.211 25 K HA 0.622 4.942 4.320 -0.001 0.000 0.275 25 K C -1.425 175.126 176.600 -0.083 0.000 1.024 25 K CA -0.452 55.791 56.287 -0.073 0.000 0.887 25 K CB 0.926 33.408 32.500 -0.031 0.000 1.084 25 K HN 0.513 nan 8.250 nan 0.000 0.463 26 L N 6.538 127.735 121.223 -0.043 0.000 2.325 26 L HA 0.446 4.786 4.340 -0.001 0.000 0.278 26 L C -1.556 175.378 176.870 0.108 0.000 1.023 26 L CA -1.921 52.880 54.840 -0.065 0.000 0.811 26 L CB 1.946 43.924 42.059 -0.135 0.000 1.249 26 L HN 0.629 nan 8.230 nan 0.000 0.431 27 P HA 0.057 nan 4.420 nan 0.000 0.261 27 P C 0.133 177.475 177.300 0.071 0.000 1.268 27 P CA 0.118 63.264 63.100 0.075 0.000 0.833 27 P CB 0.501 32.364 31.700 0.273 0.000 1.231 28 D N -0.100 120.324 120.400 0.039 0.000 2.154 28 D HA -0.258 4.381 4.640 -0.001 0.000 0.190 28 D C 1.989 178.266 176.300 -0.038 0.000 1.003 28 D CA 1.319 55.327 54.000 0.013 0.000 0.849 28 D CB -1.384 39.420 40.800 0.008 0.000 0.942 28 D HN 0.325 nan 8.370 nan 0.000 0.446 29 H N -0.844 118.083 119.070 -0.239 0.000 2.426 29 H HA -0.181 4.375 4.556 -0.001 0.000 0.298 29 H C 1.450 176.497 175.328 -0.469 0.000 1.107 29 H CA 1.466 57.273 56.048 -0.401 0.000 1.298 29 H CB -0.028 29.376 29.762 -0.596 0.000 1.377 29 H HN 0.312 nan 8.280 nan 0.000 0.519 30 Y N -0.834 119.421 120.300 -0.075 0.000 2.389 30 Y HA -0.031 4.519 4.550 -0.001 0.000 0.292 30 Y C 2.890 178.795 175.900 0.009 0.000 1.117 30 Y CA 0.546 58.622 58.100 -0.041 0.000 1.195 30 Y CB -0.363 38.113 38.460 0.027 0.000 1.076 30 Y HN -0.074 nan 8.280 nan 0.000 0.548 31 V N 0.303 120.315 119.914 0.164 0.000 2.252 31 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 31 V C 2.380 178.499 176.094 0.042 0.000 1.056 31 V CA 2.455 64.813 62.300 0.097 0.000 1.022 31 V CB -1.191 30.674 31.823 0.069 0.000 0.641 31 V HN 0.594 nan 8.190 nan 0.000 0.445 32 S N -0.557 115.138 115.700 -0.009 0.000 2.500 32 S HA -0.213 4.256 4.470 -0.001 0.000 0.239 32 S C 1.582 176.157 174.600 -0.042 0.000 0.989 32 S CA 1.364 59.543 58.200 -0.035 0.000 0.951 32 S CB -0.358 62.800 63.200 -0.070 0.000 0.759 32 S HN 0.776 nan 8.310 nan 0.000 0.523 33 Q N 0.074 119.853 119.800 -0.035 0.000 2.247 33 Q HA 0.346 4.686 4.340 -0.001 0.000 0.211 33 Q C 1.118 177.151 176.000 0.055 0.000 0.861 33 Q CA 0.154 55.949 55.803 -0.014 0.000 0.949 33 Q CB 0.566 29.279 28.738 -0.041 0.000 1.115 33 Q HN 0.710 nan 8.270 nan 0.000 0.507 34 G N 2.006 110.854 108.800 0.080 0.000 2.160 34 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.251 34 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.251 34 G C -0.095 174.925 174.900 0.200 0.000 1.008 34 G CA 0.307 45.479 45.100 0.120 0.000 0.724 34 G HN 0.162 nan 8.290 nan 0.000 0.514 35 K N -0.839 119.699 120.400 0.231 0.000 2.138 35 K HA 0.492 4.812 4.320 -0.001 0.000 0.263 35 K C -0.047 176.799 176.600 0.409 0.000 0.965 35 K CA -0.910 55.569 56.287 0.320 0.000 0.868 35 K CB 0.852 33.536 32.500 0.305 0.000 1.083 35 K HN 0.136 nan 8.250 nan 0.000 0.443 36 W N 3.045 124.398 121.300 0.088 0.000 2.183 36 W HA 0.321 4.981 4.660 -0.000 0.000 0.348 36 W C -0.008 176.525 176.519 0.023 0.000 1.257 36 W CA -0.185 57.179 57.345 0.032 0.000 1.324 36 W CB 0.259 29.710 29.460 -0.015 0.000 1.144 36 W HN 0.401 nan 8.180 nan 0.000 0.622 37 F N -0.843 119.086 119.950 -0.036 0.000 2.601 37 F HA 0.748 5.275 4.527 -0.001 0.000 0.309 37 F C -1.539 174.133 175.800 -0.213 0.000 1.089 37 F CA -1.689 56.110 58.000 -0.336 0.000 0.940 37 F CB 0.635 39.090 39.000 -0.908 0.000 1.273 37 F HN -0.052 nan 8.300 nan 0.000 0.450 38 V N 4.394 124.263 119.914 -0.075 0.000 2.357 38 V HA 0.408 4.528 4.120 -0.001 0.000 0.284 38 V C -0.527 175.551 176.094 -0.027 0.000 1.018 38 V CA -0.647 61.605 62.300 -0.081 0.000 0.841 38 V CB 1.420 33.171 31.823 -0.120 0.000 0.991 38 V HN 0.892 nan 8.190 nan 0.000 0.437 39 L N 7.263 128.530 121.223 0.073 0.000 2.287 39 L HA 0.723 5.063 4.340 -0.001 0.000 0.287 39 L C -1.017 175.903 176.870 0.083 0.000 1.022 39 L CA -0.452 54.392 54.840 0.007 0.000 0.814 39 L CB 0.896 43.057 42.059 0.170 0.000 1.217 39 L HN 0.690 nan 8.230 nan 0.000 0.420 40 F N 2.325 122.186 119.950 -0.148 0.000 2.507 40 F HA 0.740 5.267 4.527 -0.001 0.000 0.325 40 F C -0.153 175.676 175.800 0.049 0.000 1.116 40 F CA -0.806 57.143 58.000 -0.086 0.000 0.930 40 F CB 1.289 40.142 39.000 -0.246 0.000 1.146 40 F HN 0.394 nan 8.300 nan 0.000 0.447 41 S N 1.211 117.063 115.700 0.253 0.000 2.608 41 S HA 0.773 5.242 4.470 -0.001 0.000 0.291 41 S C -1.107 173.726 174.600 0.389 0.000 1.146 41 S CA -0.584 57.770 58.200 0.256 0.000 1.043 41 S CB 1.004 64.324 63.200 0.199 0.000 1.037 41 S HN 1.036 nan 8.310 nan 0.000 0.520 42 H N -1.257 117.973 119.070 0.267 0.000 2.894 42 H HA 0.561 5.117 4.556 -0.001 0.000 0.367 42 H C -2.656 172.791 175.328 0.198 0.000 1.144 42 H CA -2.084 54.132 56.048 0.280 0.000 1.180 42 H CB 1.330 31.358 29.762 0.443 0.000 1.758 42 H HN 0.321 nan 8.280 nan 0.000 0.541 43 P HA -0.080 nan 4.420 nan 0.000 0.217 43 P C -0.005 177.266 177.300 -0.047 0.000 1.148 43 P CA 1.931 65.049 63.100 0.031 0.000 0.828 43 P CB 0.291 32.028 31.700 0.060 0.000 0.783 44 A N -1.273 121.476 122.820 -0.119 0.000 2.590 44 A HA 0.394 4.714 4.320 -0.001 0.000 0.294 44 A C -1.436 175.988 177.584 -0.266 0.000 1.046 44 A CA -0.755 51.184 52.037 -0.164 0.000 0.684 44 A CB 0.224 19.124 19.000 -0.167 0.000 1.279 44 A HN -0.169 nan 8.150 nan 0.000 0.415 45 D N 0.048 120.187 120.400 -0.434 0.000 2.368 45 D HA 0.474 5.114 4.640 -0.001 0.000 0.240 45 D C 0.348 175.999 176.300 -1.082 0.000 1.169 45 D CA 0.645 53.867 54.000 -1.295 0.000 0.906 45 D CB -0.155 40.209 40.800 -0.727 0.000 1.187 45 D HN 0.602 nan 8.370 nan 0.000 0.435 46 F N -1.447 117.351 119.950 -1.920 0.000 3.067 46 F HA -0.245 4.282 4.527 -0.001 0.000 0.279 46 F C 0.488 175.959 175.800 -0.548 0.000 0.945 46 F CA 0.549 57.966 58.000 -0.971 0.000 0.948 46 F CB -2.011 36.611 39.000 -0.629 0.000 0.898 46 F HN 0.197 nan 8.300 nan 0.000 0.746 47 T N -3.172 111.188 114.554 -0.323 0.000 2.863 47 T HA 0.582 4.932 4.350 -0.001 0.000 0.285 47 T C -1.441 173.263 174.700 0.008 0.000 1.009 47 T CA -2.032 59.993 62.100 -0.125 0.000 0.989 47 T CB 2.735 71.540 68.868 -0.106 0.000 1.004 47 T HN -0.245 nan 8.240 nan 0.000 0.455 48 P HA -0.141 nan 4.420 nan 0.000 0.206 48 P C 0.948 178.322 177.300 0.123 0.000 1.142 48 P CA 0.547 63.688 63.100 0.068 0.000 0.946 48 P CB -0.334 31.392 31.700 0.045 0.000 0.777 52 T N 1.322 116.002 114.554 0.211 0.000 2.833 52 T HA -0.026 4.323 4.350 -0.001 0.000 0.269 52 T C 1.500 176.285 174.700 0.142 0.000 1.054 52 T CA 1.760 63.956 62.100 0.159 0.000 1.135 52 T CB -0.253 68.688 68.868 0.122 0.000 0.869 52 T HN 0.472 nan 8.240 nan 0.000 0.466 53 E N 0.094 120.407 120.200 0.188 0.000 2.046 53 E HA 0.023 4.373 4.350 -0.001 0.000 0.190 53 E C 1.827 178.559 176.600 0.221 0.000 0.982 53 E CA 0.926 57.399 56.400 0.123 0.000 0.800 53 E CB -0.274 29.521 29.700 0.158 0.000 0.756 53 E HN 0.488 nan 8.360 nan 0.000 0.449 54 F N 0.689 120.730 119.950 0.152 0.000 2.126 54 F HA -0.209 4.317 4.527 -0.001 0.000 0.299 54 F C 2.305 178.208 175.800 0.172 0.000 1.096 54 F CA 0.840 58.966 58.000 0.210 0.000 1.255 54 F CB -0.526 38.422 39.000 -0.087 0.000 0.997 54 F HN -0.119 nan 8.300 nan 0.000 0.479 55 V N -1.447 118.615 119.914 0.246 0.000 2.427 55 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 55 V C 2.508 178.677 176.094 0.126 0.000 1.051 55 V CA 1.968 64.358 62.300 0.150 0.000 1.048 55 V CB -0.736 31.158 31.823 0.119 0.000 0.666 55 V HN 0.400 nan 8.190 nan 0.000 0.456 56 S N -0.662 115.083 115.700 0.075 0.000 2.368 56 S HA -0.170 4.300 4.470 -0.001 0.000 0.225 56 S C 1.878 176.469 174.600 -0.015 0.000 1.030 56 S CA 1.597 59.781 58.200 -0.027 0.000 0.999 56 S CB -0.373 62.738 63.200 -0.148 0.000 0.844 56 S HN 0.488 nan 8.310 nan 0.000 0.459 57 F N 1.917 121.850 119.950 -0.029 0.000 2.134 57 F HA 0.082 4.608 4.527 -0.001 0.000 0.299 57 F C 2.619 178.552 175.800 0.221 0.000 1.097 57 F CA 0.929 58.917 58.000 -0.021 0.000 1.264 57 F CB -0.971 37.815 39.000 -0.357 0.000 1.001 57 F HN 0.279 nan 8.300 nan 0.000 0.479 58 A N 0.160 123.253 122.820 0.454 0.000 1.877 58 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 58 A C 2.306 180.056 177.584 0.277 0.000 1.186 58 A CA 1.581 53.818 52.037 0.334 0.000 0.620 58 A CB -0.668 18.408 19.000 0.127 0.000 0.822 58 A HN 0.306 nan 8.150 nan 0.000 0.443 59 R N -0.800 119.817 120.500 0.195 0.000 2.152 59 R HA -0.048 4.292 4.340 -0.001 0.000 0.232 59 R C 1.478 177.879 176.300 0.168 0.000 1.117 59 R CA 1.288 57.475 56.100 0.145 0.000 0.981 59 R CB -0.169 30.182 30.300 0.085 0.000 0.870 59 R HN 0.465 nan 8.270 nan 0.000 0.451 60 R N -0.859 119.774 120.500 0.222 0.000 2.427 60 R HA 0.045 4.385 4.340 -0.001 0.000 0.262 60 R C 1.067 177.581 176.300 0.358 0.000 0.943 60 R CA -0.136 56.080 56.100 0.193 0.000 1.081 60 R CB 0.094 30.455 30.300 0.101 0.000 1.166 60 R HN 0.253 nan 8.270 nan 0.000 0.534 61 Y N 1.933 122.410 120.300 0.295 0.000 2.207 61 Y HA -0.247 4.302 4.550 -0.001 0.000 0.287 61 Y C 1.982 178.034 175.900 0.254 0.000 1.156 61 Y CA 1.445 59.745 58.100 0.333 0.000 1.182 61 Y CB 0.396 39.019 38.460 0.271 0.000 0.979 61 Y HN 0.013 nan 8.280 nan 0.000 0.521 62 E N 0.145 120.412 120.200 0.113 0.000 2.106 62 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 62 E C 1.723 178.305 176.600 -0.030 0.000 0.984 62 E CA 1.269 57.671 56.400 0.003 0.000 0.806 62 E CB -0.341 29.391 29.700 0.054 0.000 0.750 62 E HN 0.600 nan 8.360 nan 0.000 0.458 63 D N -0.037 120.349 120.400 -0.024 0.000 2.144 63 D HA -0.128 4.512 4.640 -0.001 0.000 0.199 63 D C 1.839 178.016 176.300 -0.205 0.000 0.984 63 D CA 0.759 54.692 54.000 -0.112 0.000 0.834 63 D CB -0.305 40.380 40.800 -0.192 0.000 0.955 63 D HN 0.147 nan 8.370 nan 0.000 0.465 64 F N 1.281 121.157 119.950 -0.124 0.000 2.128 64 F HA -0.094 4.433 4.527 -0.001 0.000 0.295 64 F C 2.625 178.320 175.800 -0.175 0.000 1.100 64 F CA 0.731 58.643 58.000 -0.148 0.000 1.260 64 F CB -0.404 38.524 39.000 -0.119 0.000 1.009 64 F HN -0.145 nan 8.300 nan 0.000 0.476 65 Q N 0.433 120.186 119.800 -0.078 0.000 2.112 65 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 65 Q C 2.305 178.274 176.000 -0.053 0.000 0.987 65 Q CA 1.439 57.163 55.803 -0.131 0.000 0.858 65 Q CB -0.621 27.971 28.738 -0.243 0.000 0.905 65 Q HN 0.452 nan 8.270 nan 0.000 0.420 66 R N 0.175 120.646 120.500 -0.049 0.000 2.127 66 R HA -0.058 4.282 4.340 -0.001 0.000 0.238 66 R C 2.168 178.446 176.300 -0.036 0.000 1.134 66 R CA 0.808 56.888 56.100 -0.032 0.000 0.975 66 R CB -0.205 30.080 30.300 -0.024 0.000 0.865 66 R HN 0.246 nan 8.270 nan 0.000 0.447 67 L N -0.473 120.718 121.223 -0.053 0.000 2.591 67 L HA 0.154 4.494 4.340 -0.001 0.000 0.228 67 L C 0.923 177.737 176.870 -0.093 0.000 1.133 67 L CA 0.288 55.072 54.840 -0.093 0.000 0.880 67 L CB 0.230 42.206 42.059 -0.139 0.000 1.033 67 L HN 0.400 nan 8.230 nan 0.000 0.450 68 G N 0.767 109.552 108.800 -0.026 0.000 2.198 68 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.257 68 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.257 68 G C -0.132 174.813 174.900 0.074 0.000 1.042 68 G CA 0.060 45.174 45.100 0.024 0.000 0.791 68 G HN 0.120 nan 8.290 nan 0.000 0.502 69 V N 0.706 120.667 119.914 0.079 0.000 2.378 69 V HA 0.454 4.573 4.120 -0.001 0.000 0.288 69 V C 0.083 176.231 176.094 0.090 0.000 1.016 69 V CA -1.130 61.253 62.300 0.140 0.000 0.840 69 V CB 1.727 33.680 31.823 0.217 0.000 0.994 69 V HN 0.297 nan 8.190 nan 0.000 0.431 70 D N 3.248 123.685 120.400 0.062 0.000 2.387 70 D HA 0.611 5.251 4.640 -0.001 0.000 0.251 70 D C -0.539 175.674 176.300 -0.145 0.000 1.141 70 D CA -0.145 53.870 54.000 0.026 0.000 0.987 70 D CB 1.961 42.817 40.800 0.093 0.000 1.116 70 D HN 0.306 nan 8.370 nan 0.000 0.491 71 L N 1.527 122.679 121.223 -0.118 0.000 2.362 71 L HA 0.615 4.955 4.340 -0.001 0.000 0.271 71 L C -0.311 176.315 176.870 -0.406 0.000 1.002 71 L CA -0.767 53.840 54.840 -0.389 0.000 0.818 71 L CB 2.379 44.049 42.059 -0.647 0.000 1.298 71 L HN 0.222 nan 8.230 nan 0.000 0.420 72 I N 0.969 121.173 120.570 -0.611 0.000 2.649 72 I HA 0.529 4.699 4.170 -0.001 0.000 0.289 72 I C -0.116 175.392 176.117 -1.014 0.000 1.222 72 I CA -0.172 60.789 61.300 -0.565 0.000 1.046 72 I CB 1.879 39.682 38.000 -0.327 0.000 1.272 72 I HN 0.653 nan 8.210 nan 0.000 0.425 73 G N 6.482 114.709 108.800 -0.955 0.000 2.547 73 G HA2 0.648 4.608 3.960 -0.001 0.000 0.291 73 G HA3 0.648 4.608 3.960 -0.001 0.000 0.291 73 G C -1.509 173.197 174.900 -0.323 0.000 1.211 73 G CA -0.598 43.891 45.100 -1.018 0.000 0.950 73 G HN 0.653 nan 8.290 nan 0.000 0.504 74 L N 0.050 121.243 121.223 -0.051 0.000 2.588 74 L HA 0.620 4.960 4.340 -0.001 0.000 0.263 74 L C -0.721 176.214 176.870 0.110 0.000 0.935 74 L CA -0.532 54.352 54.840 0.073 0.000 0.891 74 L CB 1.971 44.056 42.059 0.043 0.000 1.318 74 L HN 0.759 nan 8.230 nan 0.000 0.409 75 S N 2.444 118.187 115.700 0.071 0.000 2.541 75 S HA 0.435 4.904 4.470 -0.001 0.000 0.271 75 S C 0.540 175.172 174.600 0.053 0.000 1.133 75 S CA -0.514 57.600 58.200 -0.143 0.000 0.876 75 S CB 1.983 64.987 63.200 -0.326 0.000 1.105 75 S HN 0.417 nan 8.310 nan 0.000 0.470 76 V N 2.224 122.140 119.914 0.003 0.000 3.078 76 V HA -0.004 4.116 4.120 -0.001 0.000 0.265 76 V C 1.110 177.217 176.094 0.022 0.000 1.122 76 V CA 1.219 63.533 62.300 0.023 0.000 1.141 76 V CB -0.910 30.924 31.823 0.019 0.000 0.735 76 V HN 0.735 nan 8.190 nan 0.000 0.498 77 D N 0.720 121.151 120.400 0.052 0.000 2.377 77 D HA 0.236 4.875 4.640 -0.001 0.000 0.245 77 D C 0.668 176.855 176.300 -0.188 0.000 1.196 77 D CA 0.411 54.413 54.000 0.003 0.000 0.962 77 D CB 1.248 42.096 40.800 0.079 0.000 1.127 77 D HN 0.427 nan 8.370 nan 0.000 0.471 78 S N -0.955 114.645 115.700 -0.166 0.000 2.624 78 S HA 0.093 4.562 4.470 -0.001 0.000 0.263 78 S C 1.569 175.859 174.600 -0.516 0.000 1.287 78 S CA -0.506 57.560 58.200 -0.224 0.000 0.990 78 S CB 1.103 64.343 63.200 0.067 0.000 0.950 78 S HN 0.337 nan 8.310 nan 0.000 0.561 79 V N -1.389 118.199 119.914 -0.543 0.000 2.515 79 V HA -0.054 4.065 4.120 -0.001 0.000 0.250 79 V C 1.870 177.748 176.094 -0.359 0.000 1.058 79 V CA 1.334 63.326 62.300 -0.514 0.000 1.064 79 V CB -1.636 29.872 31.823 -0.525 0.000 0.675 79 V HN 0.769 nan 8.190 nan 0.000 0.461 80 F N 1.772 121.719 119.950 -0.005 0.000 2.134 80 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 80 F C 2.801 178.675 175.800 0.122 0.000 1.097 80 F CA 1.817 59.852 58.000 0.059 0.000 1.264 80 F CB -1.219 37.806 39.000 0.042 0.000 1.001 80 F HN 0.101 nan 8.300 nan 0.000 0.479 81 S N -1.180 114.672 115.700 0.253 0.000 2.355 81 S HA -0.183 4.287 4.470 -0.001 0.000 0.222 81 S C 1.808 176.625 174.600 0.361 0.000 1.031 81 S CA 1.165 59.555 58.200 0.317 0.000 0.993 81 S CB -0.463 62.885 63.200 0.247 0.000 0.859 81 S HN 0.344 nan 8.310 nan 0.000 0.453 82 H N 1.663 120.834 119.070 0.168 0.000 2.289 82 H HA -0.039 4.517 4.556 -0.001 0.000 0.296 82 H C 2.098 177.505 175.328 0.132 0.000 1.091 82 H CA 1.381 57.533 56.048 0.173 0.000 1.274 82 H CB -0.822 29.003 29.762 0.105 0.000 1.364 82 H HN 0.349 nan 8.280 nan 0.000 0.490 83 I N 0.340 121.063 120.570 0.254 0.000 2.179 83 I HA -0.253 3.917 4.170 -0.001 0.000 0.242 83 I C 2.331 178.571 176.117 0.206 0.000 1.088 83 I CA 1.174 62.580 61.300 0.177 0.000 1.357 83 I CB -0.226 37.859 38.000 0.143 0.000 1.051 83 I HN 0.107 nan 8.210 nan 0.000 0.409 84 K N 0.023 120.594 120.400 0.285 0.000 2.103 84 K HA -0.239 4.080 4.320 -0.001 0.000 0.207 84 K C 1.786 178.619 176.600 0.387 0.000 1.048 84 K CA 1.352 57.858 56.287 0.366 0.000 0.930 84 K CB -0.660 32.127 32.500 0.477 0.000 0.716 84 K HN 0.436 nan 8.250 nan 0.000 0.444 85 W N 2.564 123.799 121.300 -0.109 0.000 2.355 85 W HA -0.139 4.520 4.660 -0.001 0.000 0.309 85 W C 1.764 178.161 176.519 -0.203 0.000 1.206 85 W CA 1.309 58.269 57.345 -0.642 0.000 1.284 85 W CB -0.341 28.575 29.460 -0.907 0.000 1.145 85 W HN 0.004 nan 8.180 nan 0.000 0.502 86 K N -0.119 120.208 120.400 -0.123 0.000 2.097 86 K HA -0.240 4.079 4.320 -0.001 0.000 0.206 86 K C 2.017 178.597 176.600 -0.033 0.000 1.049 86 K CA 1.837 57.993 56.287 -0.218 0.000 0.933 86 K CB -0.455 31.952 32.500 -0.155 0.000 0.717 86 K HN 0.333 nan 8.250 nan 0.000 0.442 87 E N 0.093 120.349 120.200 0.094 0.000 2.110 87 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 87 E C 1.848 178.570 176.600 0.202 0.000 0.988 87 E CA 1.064 57.543 56.400 0.132 0.000 0.804 87 E CB -0.216 29.584 29.700 0.167 0.000 0.745 87 E HN 0.438 nan 8.360 nan 0.000 0.458 88 W N 1.136 122.521 121.300 0.141 0.000 2.381 88 W HA -0.071 4.588 4.660 -0.001 0.000 0.301 88 W C 1.871 178.506 176.519 0.194 0.000 1.205 88 W CA 1.514 59.011 57.345 0.255 0.000 1.285 88 W CB -0.083 29.570 29.460 0.322 0.000 1.133 88 W HN 0.030 nan 8.180 nan 0.000 0.521 89 I N 0.415 121.216 120.570 0.385 0.000 2.286 89 I HA -0.292 3.877 4.170 -0.001 0.000 0.248 89 I C 2.443 178.535 176.117 -0.041 0.000 1.115 89 I CA 1.936 63.346 61.300 0.183 0.000 1.392 89 I CB -0.611 37.366 38.000 -0.038 0.000 1.065 89 I HN 0.134 nan 8.210 nan 0.000 0.418 90 E N 1.160 121.329 120.200 -0.051 0.000 2.072 90 E HA -0.255 4.094 4.350 -0.001 0.000 0.190 90 E C 2.385 178.906 176.600 -0.131 0.000 0.982 90 E CA 0.909 57.261 56.400 -0.080 0.000 0.803 90 E CB 0.044 29.708 29.700 -0.060 0.000 0.755 90 E HN 0.288 nan 8.360 nan 0.000 0.453 91 R N -0.621 119.782 120.500 -0.162 0.000 2.075 91 R HA -0.113 4.227 4.340 -0.001 0.000 0.232 91 R C 2.052 178.039 176.300 -0.521 0.000 1.126 91 R CA 1.592 57.520 56.100 -0.287 0.000 0.963 91 R CB -0.075 30.074 30.300 -0.251 0.000 0.858 91 R HN 0.349 nan 8.270 nan 0.000 0.435 92 H N -1.093 117.618 119.070 -0.599 0.000 2.547 92 H HA 0.122 4.678 4.556 -0.001 0.000 0.272 92 H C 1.624 176.721 175.328 -0.384 0.000 0.971 92 H CA 0.972 56.624 56.048 -0.659 0.000 1.245 92 H CB 0.670 29.567 29.762 -1.441 0.000 1.440 92 H HN 0.250 nan 8.280 nan 0.000 0.540 93 I N -0.683 119.762 120.570 -0.208 0.000 4.181 93 I HA 0.115 4.284 4.170 -0.001 0.000 0.331 93 I C 1.247 177.330 176.117 -0.056 0.000 1.312 93 I CA 0.440 61.703 61.300 -0.062 0.000 1.146 93 I CB 0.893 38.911 38.000 0.029 0.000 1.074 93 I HN 0.232 nan 8.210 nan 0.000 0.402 94 G N 2.479 111.223 108.800 -0.094 0.000 2.160 94 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.251 94 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.251 94 G C 0.027 174.899 174.900 -0.046 0.000 1.008 94 G CA 0.447 45.504 45.100 -0.072 0.000 0.724 94 G HN 0.324 nan 8.290 nan 0.000 0.514 95 V N -0.364 119.524 119.914 -0.043 0.000 2.577 95 V HA 0.801 4.920 4.120 -0.001 0.000 0.303 95 V C 0.244 176.302 176.094 -0.060 0.000 1.042 95 V CA -0.938 61.342 62.300 -0.032 0.000 0.872 95 V CB 1.565 33.386 31.823 -0.003 0.000 0.998 95 V HN 0.549 nan 8.190 nan 0.000 0.423 96 R N 5.561 126.019 120.500 -0.070 0.000 2.265 96 R HA 0.489 4.828 4.340 -0.001 0.000 0.314 96 R C -0.932 175.264 176.300 -0.174 0.000 1.053 96 R CA -0.684 55.351 56.100 -0.107 0.000 0.931 96 R CB 0.958 31.206 30.300 -0.087 0.000 1.024 96 R HN 0.703 nan 8.270 nan 0.000 0.457 97 I N 8.844 129.259 120.570 -0.258 0.000 2.363 97 I HA 0.132 4.301 4.170 -0.001 0.000 0.292 97 I C -1.185 174.611 176.117 -0.534 0.000 1.075 97 I CA -2.623 58.387 61.300 -0.483 0.000 1.333 97 I CB 1.408 39.082 38.000 -0.544 0.000 1.415 97 I HN 0.646 nan 8.210 nan 0.000 0.502 98 P HA -0.056 nan 4.420 nan 0.000 0.224 98 P C 0.236 177.323 177.300 -0.354 0.000 1.157 98 P CA 0.683 63.498 63.100 -0.475 0.000 0.799 98 P CB 0.073 31.366 31.700 -0.678 0.000 0.809 99 F N 0.924 120.695 119.950 -0.299 0.000 2.378 99 F HA 0.715 5.242 4.527 -0.001 0.000 0.325 99 F C -2.398 173.172 175.800 -0.383 0.000 1.097 99 F CA -3.571 54.288 58.000 -0.235 0.000 1.079 99 F CB -0.742 38.118 39.000 -0.233 0.000 1.240 99 F HN -0.251 nan 8.300 nan 0.000 0.519 100 P HA 0.377 nan 4.420 nan 0.000 0.276 100 P C -0.871 176.299 177.300 -0.216 0.000 1.261 100 P CA -0.197 62.442 63.100 -0.768 0.000 0.800 100 P CB 1.840 33.057 31.700 -0.805 0.000 1.066 101 I N 0.563 121.039 120.570 -0.157 0.000 2.534 101 I HA 0.345 4.515 4.170 -0.001 0.000 0.288 101 I C 0.411 176.567 176.117 0.065 0.000 1.077 101 I CA -1.040 60.224 61.300 -0.061 0.000 1.051 101 I CB 1.853 39.742 38.000 -0.185 0.000 1.234 101 I HN 0.159 nan 8.210 nan 0.000 0.425 102 I N 4.926 125.524 120.570 0.047 0.000 2.588 102 I HA 0.247 4.416 4.170 -0.001 0.000 0.283 102 I C 0.710 176.992 176.117 0.274 0.000 1.119 102 I CA 0.138 61.495 61.300 0.095 0.000 1.419 102 I CB 0.968 38.986 38.000 0.031 0.000 1.394 102 I HN 0.649 nan 8.210 nan 0.000 0.562 103 A N 4.754 127.660 122.820 0.144 0.000 2.249 103 A HA 0.367 4.686 4.320 -0.001 0.000 0.314 103 A C -0.401 177.182 177.584 -0.000 0.000 1.290 103 A CA -0.352 51.692 52.037 0.011 0.000 0.893 103 A CB 0.344 19.203 19.000 -0.235 0.000 1.165 103 A HN 0.698 nan 8.150 nan 0.000 0.530 104 D N 3.490 123.903 120.400 0.022 0.000 2.795 104 D HA 0.359 4.999 4.640 -0.001 0.000 0.335 104 D C -1.901 174.399 176.300 0.000 0.000 1.262 104 D CA -1.728 52.281 54.000 0.015 0.000 0.885 104 D CB 0.743 41.565 40.800 0.038 0.000 1.047 104 D HN 0.200 nan 8.370 nan 0.000 0.500 105 P HA -0.137 nan 4.420 nan 0.000 0.219 105 P C -0.217 177.077 177.300 -0.011 0.000 1.144 105 P CA 1.044 64.137 63.100 -0.013 0.000 0.806 105 P CB 0.206 31.901 31.700 -0.008 0.000 0.771 106 Q N -1.315 118.480 119.800 -0.007 0.000 2.290 106 Q HA 0.308 4.648 4.340 -0.001 0.000 0.269 106 Q C 0.803 176.801 176.000 -0.002 0.000 1.016 106 Q CA -0.364 55.434 55.803 -0.008 0.000 0.754 106 Q CB 1.538 30.273 28.738 -0.006 0.000 1.247 106 Q HN 0.017 nan 8.270 nan 0.000 0.451 107 G N 2.413 111.211 108.800 -0.003 0.000 3.241 107 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.197 107 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.197 107 G C 0.999 175.909 174.900 0.016 0.000 1.198 107 G CA 0.906 46.013 45.100 0.012 0.000 1.156 107 G HN 0.554 nan 8.290 nan 0.000 0.516 108 T N 0.296 114.856 114.554 0.009 0.000 2.607 108 T HA -0.204 4.146 4.350 -0.001 0.000 0.267 108 T C 2.589 177.295 174.700 0.011 0.000 1.049 108 T CA 1.582 63.686 62.100 0.007 0.000 1.162 108 T CB -0.182 68.687 68.868 0.003 0.000 0.863 108 T HN 0.181 nan 8.240 nan 0.000 0.424 109 V N 1.662 121.587 119.914 0.017 0.000 2.358 109 V HA -0.115 4.005 4.120 -0.001 0.000 0.246 109 V C 2.902 179.017 176.094 0.035 0.000 1.047 109 V CA 1.553 63.865 62.300 0.021 0.000 1.035 109 V CB -1.321 30.524 31.823 0.036 0.000 0.658 109 V HN 0.540 nan 8.190 nan 0.000 0.452 110 A N 0.174 123.025 122.820 0.052 0.000 1.908 110 A HA -0.245 4.075 4.320 -0.001 0.000 0.218 110 A C 2.404 180.037 177.584 0.082 0.000 1.181 110 A CA 1.997 54.084 52.037 0.082 0.000 0.627 110 A CB -0.490 18.555 19.000 0.075 0.000 0.818 110 A HN 0.521 nan 8.150 nan 0.000 0.445 111 R N -1.435 119.096 120.500 0.051 0.000 2.075 111 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 111 R C 2.415 178.734 176.300 0.032 0.000 1.126 111 R CA 1.369 57.496 56.100 0.045 0.000 0.963 111 R CB -0.275 30.040 30.300 0.025 0.000 0.858 111 R HN 0.411 nan 8.270 nan 0.000 0.435 112 R N 1.320 121.825 120.500 0.008 0.000 2.127 112 R HA -0.062 4.278 4.340 -0.001 0.000 0.238 112 R C 1.478 177.750 176.300 -0.046 0.000 1.134 112 R CA 1.373 57.456 56.100 -0.027 0.000 0.975 112 R CB -0.324 29.947 30.300 -0.048 0.000 0.865 112 R HN 0.214 nan 8.270 nan 0.000 0.447 113 L N -0.762 120.454 121.223 -0.011 0.000 2.653 113 L HA 0.298 4.638 4.340 -0.001 0.000 0.231 113 L C 0.949 177.944 176.870 0.209 0.000 1.153 113 L CA 0.293 55.143 54.840 0.018 0.000 0.933 113 L CB 0.051 42.102 42.059 -0.014 0.000 1.175 113 L HN 0.504 nan 8.230 nan 0.000 0.473 114 G N 0.768 109.656 108.800 0.147 0.000 2.203 114 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.263 114 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.263 114 G C 0.677 175.744 174.900 0.279 0.000 1.012 114 G CA 0.314 45.517 45.100 0.172 0.000 0.749 114 G HN 0.403 nan 8.290 nan 0.000 0.512 115 L N -0.994 120.400 121.223 0.284 0.000 2.645 115 L HA 0.298 4.637 4.340 -0.001 0.000 0.235 115 L C 0.978 177.984 176.870 0.227 0.000 1.150 115 L CA -0.147 54.871 54.840 0.296 0.000 0.911 115 L CB 0.176 42.404 42.059 0.281 0.000 1.077 115 L HN 0.192 nan 8.230 nan 0.000 0.438 116 L N 0.137 121.497 121.223 0.229 0.000 2.353 116 L HA 0.266 4.606 4.340 -0.001 0.000 0.269 116 L C 0.514 177.527 176.870 0.239 0.000 1.085 116 L CA 0.058 55.005 54.840 0.177 0.000 0.938 116 L CB -0.247 41.873 42.059 0.102 0.000 1.312 116 L HN 0.113 nan 8.230 nan 0.000 0.429 117 H N 1.446 120.543 119.070 0.046 0.000 2.294 117 H HA 0.407 4.962 4.556 -0.001 0.000 0.318 117 H C 0.315 175.654 175.328 0.018 0.000 1.644 117 H CA -0.263 55.794 56.048 0.016 0.000 1.466 117 H CB 0.985 30.755 29.762 0.014 0.000 1.735 117 H HN 0.504 nan 8.280 nan 0.000 0.676 118 A N 0.210 123.110 122.820 0.133 0.000 2.545 118 A HA 0.049 4.368 4.320 -0.001 0.000 0.277 118 A C 1.368 178.999 177.584 0.079 0.000 1.301 118 A CA -0.113 51.964 52.037 0.068 0.000 0.935 118 A CB -0.099 18.910 19.000 0.014 0.000 1.093 118 A HN 0.739 nan 8.150 nan 0.000 0.519 119 E N -0.200 120.070 120.200 0.116 0.000 2.442 119 E HA 0.138 4.488 4.350 -0.001 0.000 0.195 119 E C -0.754 175.899 176.600 0.088 0.000 1.030 119 E CA 0.390 56.848 56.400 0.097 0.000 0.869 119 E CB 0.201 29.969 29.700 0.113 0.000 0.857 119 E HN 0.360 nan 8.360 nan 0.000 0.505 120 S N -0.806 114.950 115.700 0.095 0.000 2.639 120 S HA 0.329 4.799 4.470 -0.001 0.000 0.319 120 S C -1.009 173.638 174.600 0.077 0.000 0.991 120 S CA -0.510 57.745 58.200 0.092 0.000 0.858 120 S CB 1.303 64.579 63.200 0.126 0.000 1.068 120 S HN 0.315 nan 8.310 nan 0.000 0.458 121 A N 2.765 125.613 122.820 0.046 0.000 2.448 121 A HA 0.724 5.043 4.320 -0.001 0.000 0.239 121 A C 0.910 178.483 177.584 -0.018 0.000 1.080 121 A CA 0.942 52.989 52.037 0.015 0.000 0.779 121 A CB -0.516 18.485 19.000 0.001 0.000 1.026 121 A HN 2.327 nan 8.150 nan 0.000 0.499 122 T N -0.498 114.017 114.554 -0.065 0.000 0.541 122 T HA -0.136 4.214 4.350 -0.001 0.000 0.774 122 T C -0.199 174.405 174.700 -0.161 0.000 0.992 122 T CA 0.950 62.931 62.100 -0.199 0.000 4.077 122 T CB -1.563 67.085 68.868 -0.367 0.000 2.303 122 T HN 2.637 nan 8.240 nan 0.000 0.398 123 H N -0.575 118.501 119.070 0.011 0.000 3.532 123 H HA -0.106 4.450 4.556 -0.000 0.000 0.306 123 H C 0.831 176.174 175.328 0.025 0.000 0.851 123 H CA 0.763 56.814 56.048 0.005 0.000 0.926 123 H CB -1.868 27.897 29.762 0.006 0.000 1.479 123 H HN 1.116 nan 8.280 nan 0.000 0.332 124 T N 2.215 116.841 114.554 0.121 0.000 2.908 124 T HA 0.136 4.485 4.350 -0.001 0.000 0.325 124 T C 1.381 176.143 174.700 0.103 0.000 1.092 124 T CA 0.069 62.231 62.100 0.102 0.000 1.125 124 T CB 1.256 70.177 68.868 0.088 0.000 1.016 124 T HN 0.373 nan 8.240 nan 0.000 0.550 125 V N 1.831 121.786 119.914 0.068 0.000 3.432 125 V HA 0.183 4.302 4.120 -0.001 0.000 0.304 125 V C 0.932 177.080 176.094 0.090 0.000 1.107 125 V CA -0.121 62.181 62.300 0.004 0.000 1.153 125 V CB 0.962 32.619 31.823 -0.276 0.000 1.072 125 V HN 0.811 nan 8.190 nan 0.000 0.485 126 R N 2.437 123.002 120.500 0.109 0.000 3.956 126 R HA 0.433 4.773 4.340 -0.001 0.000 0.237 126 R C -0.058 176.306 176.300 0.106 0.000 1.552 126 R CA 0.310 56.504 56.100 0.158 0.000 1.529 126 R CB -0.150 30.260 30.300 0.184 0.000 1.376 126 R HN 0.775 nan 8.270 nan 0.000 0.733 127 G N 0.635 109.469 108.800 0.058 0.000 2.389 127 G HA2 0.537 4.497 3.960 -0.001 0.000 0.317 127 G HA3 0.537 4.497 3.960 -0.001 0.000 0.317 127 G C -1.237 173.574 174.900 -0.149 0.000 1.137 127 G CA -0.533 44.450 45.100 -0.194 0.000 0.870 127 G HN 0.224 nan 8.290 nan 0.000 0.496 128 V N 1.176 120.876 119.914 -0.357 0.000 2.588 128 V HA 0.527 4.647 4.120 -0.001 0.000 0.304 128 V C -1.184 174.739 176.094 -0.284 0.000 1.042 128 V CA -0.677 61.539 62.300 -0.139 0.000 0.877 128 V CB 1.396 33.178 31.823 -0.067 0.000 0.996 128 V HN 0.578 nan 8.190 nan 0.000 0.425 129 F N 4.366 124.306 119.950 -0.017 0.000 2.467 129 F HA 0.634 5.161 4.527 -0.001 0.000 0.336 129 F C 0.077 175.817 175.800 -0.100 0.000 1.123 129 F CA -0.738 57.252 58.000 -0.016 0.000 0.964 129 F CB 1.628 40.694 39.000 0.109 0.000 1.136 129 F HN 0.237 nan 8.300 nan 0.000 0.447 130 I N 4.605 125.218 120.570 0.072 0.000 2.328 130 I HA 0.389 4.559 4.170 -0.001 0.000 0.287 130 I C -0.862 175.178 176.117 -0.129 0.000 1.012 130 I CA -0.719 60.575 61.300 -0.009 0.000 1.195 130 I CB 1.043 39.101 38.000 0.097 0.000 1.350 130 I HN 0.223 nan 8.210 nan 0.000 0.464 131 V N 5.288 124.924 119.914 -0.463 0.000 2.459 131 V HA 0.264 4.384 4.120 -0.001 0.000 0.295 131 V C -0.146 175.518 176.094 -0.717 0.000 1.029 131 V CA -0.800 61.110 62.300 -0.649 0.000 0.874 131 V CB 1.773 32.844 31.823 -1.254 0.000 0.985 131 V HN 0.757 nan 8.190 nan 0.000 0.438 132 D N 3.999 123.834 120.400 -0.943 0.000 2.447 132 D HA 0.367 5.006 4.640 -0.001 0.000 0.265 132 D C 1.093 176.796 176.300 -0.994 0.000 1.250 132 D CA -0.094 52.820 54.000 -1.809 0.000 1.046 132 D CB 1.021 40.584 40.800 -2.061 0.000 1.095 132 D HN 0.523 nan 8.370 nan 0.000 0.555 133 A N -0.720 121.517 122.820 -0.971 0.000 2.248 133 A HA -0.085 4.234 4.320 -0.001 0.000 0.210 133 A C 1.514 179.019 177.584 -0.131 0.000 1.174 133 A CA 0.682 52.579 52.037 -0.233 0.000 0.750 133 A CB -0.773 18.268 19.000 0.068 0.000 0.780 133 A HN 0.589 nan 8.150 nan 0.000 0.478 134 R N -1.909 118.467 120.500 -0.207 0.000 2.468 134 R HA 0.400 4.739 4.340 -0.001 0.000 0.280 134 R C 0.945 177.205 176.300 -0.068 0.000 0.963 134 R CA 0.454 56.498 56.100 -0.094 0.000 1.083 134 R CB -0.450 29.804 30.300 -0.077 0.000 1.200 134 R HN 0.588 nan 8.270 nan 0.000 0.541 135 G N 0.887 109.634 108.800 -0.089 0.000 2.143 135 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.248 135 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.248 135 G C -0.029 174.858 174.900 -0.021 0.000 0.991 135 G CA 0.177 45.277 45.100 0.000 0.000 0.689 135 G HN 0.184 nan 8.290 nan 0.000 0.522 136 V N 1.467 121.303 119.914 -0.130 0.000 2.472 136 V HA 0.502 4.622 4.120 -0.001 0.000 0.290 136 V C 1.102 177.118 176.094 -0.130 0.000 1.037 136 V CA -0.845 61.399 62.300 -0.093 0.000 0.908 136 V CB 1.744 33.505 31.823 -0.103 0.000 0.985 136 V HN 0.300 nan 8.190 nan 0.000 0.454 137 I N 5.892 126.454 120.570 -0.013 0.000 2.517 137 I HA 0.210 4.379 4.170 -0.001 0.000 0.285 137 I C 1.177 177.298 176.117 0.008 0.000 1.106 137 I CA -0.006 61.318 61.300 0.040 0.000 1.402 137 I CB 0.495 38.603 38.000 0.180 0.000 1.399 137 I HN 0.617 nan 8.210 nan 0.000 0.535 138 R N 3.483 123.975 120.500 -0.013 0.000 2.307 138 R HA 0.325 4.665 4.340 -0.001 0.000 0.200 138 R C 0.071 176.405 176.300 0.057 0.000 0.893 138 R CA 0.304 56.412 56.100 0.014 0.000 1.042 138 R CB 0.652 30.958 30.300 0.010 0.000 1.059 138 R HN 0.576 nan 8.270 nan 0.000 0.530 142 Y N 1.901 122.280 120.300 0.132 0.000 2.447 142 Y HA 0.522 5.072 4.550 -0.001 0.000 0.325 142 Y C -0.582 175.422 175.900 0.174 0.000 0.976 142 Y CA -0.449 57.714 58.100 0.105 0.000 1.280 142 Y CB 1.087 39.579 38.460 0.054 0.000 1.104 142 Y HN 0.314 nan 8.280 nan 0.000 0.486 143 Y N 4.765 125.110 120.300 0.075 0.000 2.376 143 Y HA 0.397 4.946 4.550 -0.001 0.000 0.325 143 Y C -1.708 174.240 175.900 0.080 0.000 1.199 143 Y CA -2.355 55.786 58.100 0.068 0.000 1.206 143 Y CB 1.242 39.729 38.460 0.044 0.000 1.229 143 Y HN 0.382 nan 8.280 nan 0.000 0.480 147 L N 1.966 123.266 121.223 0.128 0.000 2.415 147 L HA 0.708 5.048 4.340 -0.001 0.000 0.268 147 L C 0.050 177.043 176.870 0.206 0.000 0.984 147 L CA 0.235 55.168 54.840 0.154 0.000 0.853 147 L CB 1.122 43.270 42.059 0.147 0.000 1.215 147 L HN 0.198 nan 8.230 nan 0.000 0.419 148 G N 4.621 113.505 108.800 0.140 0.000 2.484 148 G HA2 0.187 4.147 3.960 -0.001 0.000 0.235 148 G HA3 0.187 4.147 3.960 -0.001 0.000 0.235 148 G C 0.243 175.164 174.900 0.034 0.000 1.282 148 G CA -0.348 44.801 45.100 0.082 0.000 0.857 148 G HN 0.749 nan 8.290 nan 0.000 0.571 149 R N -0.143 120.243 120.500 -0.190 0.000 2.738 149 R HA 0.296 4.635 4.340 -0.001 0.000 0.275 149 R C 0.043 176.176 176.300 -0.278 0.000 1.121 149 R CA -0.548 55.241 56.100 -0.518 0.000 1.207 149 R CB 0.562 30.421 30.300 -0.735 0.000 1.141 149 R HN 0.351 nan 8.270 nan 0.000 0.571 150 L N 2.459 123.528 121.223 -0.258 0.000 2.313 150 L HA 0.155 4.494 4.340 -0.001 0.000 0.273 150 L C 0.660 177.373 176.870 -0.262 0.000 1.028 150 L CA -0.304 54.442 54.840 -0.157 0.000 0.871 150 L CB 1.470 43.511 42.059 -0.030 0.000 1.242 150 L HN 0.558 nan 8.230 nan 0.000 0.434 151 V N 3.055 122.743 119.914 -0.378 0.000 2.594 151 V HA -0.206 3.914 4.120 -0.001 0.000 0.253 151 V C 1.758 177.665 176.094 -0.311 0.000 1.069 151 V CA 1.532 63.534 62.300 -0.496 0.000 1.082 151 V CB -0.436 30.928 31.823 -0.766 0.000 0.680 151 V HN 0.725 nan 8.190 nan 0.000 0.469 152 D N -0.055 120.203 120.400 -0.236 0.000 2.219 152 D HA -0.166 4.474 4.640 -0.001 0.000 0.205 152 D C 2.175 178.374 176.300 -0.168 0.000 0.970 152 D CA 1.255 55.128 54.000 -0.211 0.000 0.851 152 D CB 0.045 40.790 40.800 -0.091 0.000 0.943 152 D HN 0.534 nan 8.370 nan 0.000 0.488 153 E N 1.174 121.310 120.200 -0.107 0.000 2.106 153 E HA -0.099 4.250 4.350 -0.001 0.000 0.192 153 E C 2.113 178.681 176.600 -0.055 0.000 0.984 153 E CA 0.657 57.031 56.400 -0.042 0.000 0.806 153 E CB -0.337 29.365 29.700 0.004 0.000 0.750 153 E HN 0.283 nan 8.360 nan 0.000 0.458 154 I N 0.198 120.717 120.570 -0.084 0.000 2.286 154 I HA -0.249 3.921 4.170 -0.001 0.000 0.248 154 I C 2.324 178.405 176.117 -0.060 0.000 1.115 154 I CA 0.809 62.102 61.300 -0.012 0.000 1.392 154 I CB -0.299 37.739 38.000 0.063 0.000 1.065 154 I HN 0.156 nan 8.210 nan 0.000 0.418 155 L N 0.338 121.376 121.223 -0.308 0.000 2.046 155 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 155 L C 2.837 179.448 176.870 -0.431 0.000 1.077 155 L CA 1.309 55.718 54.840 -0.718 0.000 0.747 155 L CB -0.500 40.653 42.059 -1.511 0.000 0.896 155 L HN 0.192 nan 8.230 nan 0.000 0.432 156 R N 0.414 120.802 120.500 -0.187 0.000 2.091 156 R HA -0.199 4.140 4.340 -0.001 0.000 0.238 156 R C 2.274 178.629 176.300 0.093 0.000 1.136 156 R CA 1.631 57.798 56.100 0.111 0.000 0.959 156 R CB -0.278 30.107 30.300 0.142 0.000 0.856 156 R HN 0.291 nan 8.270 nan 0.000 0.437 157 I N -0.026 120.565 120.570 0.034 0.000 2.113 157 I HA -0.289 3.881 4.170 -0.001 0.000 0.238 157 I C 2.252 178.377 176.117 0.013 0.000 1.070 157 I CA 1.246 62.574 61.300 0.047 0.000 1.332 157 I CB -0.223 37.813 38.000 0.059 0.000 1.044 157 I HN 0.018 nan 8.210 nan 0.000 0.402 158 V N 0.823 120.719 119.914 -0.031 0.000 2.343 158 V HA -0.298 3.822 4.120 -0.001 0.000 0.247 158 V C 2.461 178.402 176.094 -0.256 0.000 1.051 158 V CA 2.039 64.235 62.300 -0.174 0.000 1.036 158 V CB -0.818 30.907 31.823 -0.164 0.000 0.654 158 V HN 0.373 nan 8.190 nan 0.000 0.451 159 K N 1.483 121.819 120.400 -0.108 0.000 1.985 159 K HA -0.114 4.205 4.320 -0.001 0.000 0.210 159 K C 2.128 178.698 176.600 -0.050 0.000 1.047 159 K CA 1.988 58.262 56.287 -0.021 0.000 0.932 159 K CB -0.927 31.710 32.500 0.229 0.000 0.716 159 K HN 0.341 nan 8.250 nan 0.000 0.439 160 A N 0.385 123.202 122.820 -0.005 0.000 1.908 160 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 160 A C 2.128 179.605 177.584 -0.179 0.000 1.181 160 A CA 1.592 53.519 52.037 -0.184 0.000 0.627 160 A CB -0.709 18.236 19.000 -0.092 0.000 0.818 160 A HN 0.327 nan 8.150 nan 0.000 0.445 161 L N -0.303 120.868 121.223 -0.086 0.000 2.017 161 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 161 L C 2.347 179.205 176.870 -0.020 0.000 1.073 161 L CA 2.091 56.930 54.840 -0.001 0.000 0.745 161 L CB -0.635 41.509 42.059 0.141 0.000 0.894 161 L HN 0.346 nan 8.230 nan 0.000 0.432 162 K N -1.060 119.230 120.400 -0.184 0.000 2.097 162 K HA -0.147 4.173 4.320 -0.001 0.000 0.206 162 K C 2.099 178.647 176.600 -0.086 0.000 1.049 162 K CA 1.076 57.265 56.287 -0.165 0.000 0.933 162 K CB -0.193 32.090 32.500 -0.362 0.000 0.717 162 K HN 0.248 nan 8.250 nan 0.000 0.442 163 L N -0.226 120.920 121.223 -0.130 0.000 2.027 163 L HA -0.127 4.212 4.340 -0.001 0.000 0.206 163 L C 2.506 179.303 176.870 -0.122 0.000 1.074 163 L CA 1.442 56.201 54.840 -0.135 0.000 0.745 163 L CB -0.753 41.162 42.059 -0.240 0.000 0.898 163 L HN 0.364 nan 8.230 nan 0.000 0.433 164 G N -0.571 108.143 108.800 -0.143 0.000 2.442 164 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.219 164 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.219 164 G C 1.058 175.945 174.900 -0.022 0.000 1.141 164 G CA 0.981 46.021 45.100 -0.099 0.000 0.763 164 G HN 0.308 nan 8.290 nan 0.000 0.554 165 D N 0.765 121.177 120.400 0.021 0.000 2.078 165 D HA -0.110 4.529 4.640 -0.001 0.000 0.193 165 D C 3.030 179.358 176.300 0.048 0.000 0.990 165 D CA 1.785 55.825 54.000 0.066 0.000 0.827 165 D CB -0.438 40.452 40.800 0.151 0.000 0.975 165 D HN 0.438 nan 8.370 nan 0.000 0.451 166 S N -0.311 115.410 115.700 0.034 0.000 2.428 166 S HA -0.017 4.452 4.470 -0.001 0.000 0.230 166 S C 1.888 176.499 174.600 0.018 0.000 1.014 166 S CA 0.466 58.683 58.200 0.029 0.000 0.957 166 S CB -0.325 62.888 63.200 0.020 0.000 0.784 166 S HN 0.217 nan 8.310 nan 0.000 0.499 167 L N 0.281 121.506 121.223 0.002 0.000 2.607 167 L HA 0.338 4.678 4.340 -0.001 0.000 0.228 167 L C 0.087 176.967 176.870 0.016 0.000 1.123 167 L CA -0.221 54.622 54.840 0.005 0.000 0.890 167 L CB -0.392 41.658 42.059 -0.014 0.000 1.103 167 L HN 0.156 nan 8.230 nan 0.000 0.468 168 K N 1.776 122.186 120.400 0.017 0.000 3.653 168 K HA -0.153 4.167 4.320 -0.001 0.000 0.275 168 K C -0.426 176.189 176.600 0.026 0.000 0.962 168 K CA 0.472 56.775 56.287 0.027 0.000 0.773 168 K CB -0.905 31.619 32.500 0.039 0.000 1.463 168 K HN 0.257 nan 8.250 nan 0.000 0.450 169 R N -0.605 119.894 120.500 -0.001 0.000 2.836 169 R HA 0.693 5.033 4.340 -0.001 0.000 0.269 169 R C -0.712 175.565 176.300 -0.038 0.000 1.010 169 R CA -0.531 55.564 56.100 -0.008 0.000 0.930 169 R CB 1.942 32.224 30.300 -0.029 0.000 1.218 169 R HN 0.255 nan 8.270 nan 0.000 0.473 170 A N 0.954 123.751 122.820 -0.038 0.000 2.320 170 A HA 0.624 4.944 4.320 -0.001 0.000 0.334 170 A C -0.485 177.032 177.584 -0.112 0.000 1.147 170 A CA -0.598 51.403 52.037 -0.059 0.000 0.820 170 A CB 1.190 20.168 19.000 -0.037 0.000 1.218 170 A HN 0.298 nan 8.150 nan 0.000 0.482 171 V N 3.824 123.656 119.914 -0.137 0.000 2.383 171 V HA 0.379 4.499 4.120 -0.001 0.000 0.275 171 V C -1.804 174.251 176.094 -0.065 0.000 1.036 171 V CA -1.154 61.028 62.300 -0.197 0.000 0.889 171 V CB 0.917 32.582 31.823 -0.264 0.000 0.985 171 V HN 0.906 nan 8.190 nan 0.000 0.459 172 P HA 0.294 nan 4.420 nan 0.000 0.274 172 P C -0.270 177.092 177.300 0.104 0.000 1.246 172 P CA -0.293 62.834 63.100 0.046 0.000 0.795 172 P CB 0.842 32.581 31.700 0.064 0.000 1.006 173 A N 1.700 124.560 122.820 0.066 0.000 2.565 173 A HA 0.034 4.354 4.320 -0.001 0.000 0.237 173 A C 0.764 178.402 177.584 0.091 0.000 1.053 173 A CA 0.556 52.635 52.037 0.070 0.000 0.755 173 A CB -0.909 18.117 19.000 0.044 0.000 0.980 173 A HN 0.732 nan 8.150 nan 0.000 0.506 174 D N -0.771 119.685 120.400 0.094 0.000 3.059 174 D HA -0.182 4.458 4.640 -0.001 0.000 0.220 174 D C -0.211 176.139 176.300 0.084 0.000 1.169 174 D CA 1.577 55.619 54.000 0.070 0.000 0.902 174 D CB -1.843 38.971 40.800 0.022 0.000 1.116 174 D HN 0.796 nan 8.370 nan 0.000 0.417 175 W N 2.762 124.051 121.300 -0.019 0.000 2.231 175 W HA 0.188 4.848 4.660 -0.001 0.000 0.341 175 W C -1.484 175.026 176.519 -0.016 0.000 1.298 175 W CA -0.782 56.550 57.345 -0.022 0.000 1.266 175 W CB 0.526 29.977 29.460 -0.015 0.000 1.172 175 W HN -0.112 nan 8.180 nan 0.000 0.568 176 P HA 0.057 nan 4.420 nan 0.000 0.254 176 P C -0.551 176.353 177.300 -0.659 0.000 1.494 176 P CA 0.467 62.593 63.100 -1.623 0.000 0.961 176 P CB 0.233 30.771 31.700 -1.937 0.000 1.493 177 N N 0.734 119.222 118.700 -0.353 0.000 2.535 177 N HA 0.065 4.804 4.740 -0.001 0.000 0.294 177 N C -0.044 175.399 175.510 -0.112 0.000 1.408 177 N CA -0.301 52.626 53.050 -0.205 0.000 0.927 177 N CB -0.292 38.096 38.487 -0.166 0.000 1.276 177 N HN 0.157 nan 8.380 nan 0.000 0.505 178 N N 0.903 119.557 118.700 -0.076 0.000 2.458 178 N HA -0.031 4.708 4.740 -0.001 0.000 0.258 178 N C 1.006 176.476 175.510 -0.067 0.000 1.219 178 N CA 0.241 53.270 53.050 -0.034 0.000 0.902 178 N CB 0.900 39.391 38.487 0.007 0.000 1.076 178 N HN 0.127 nan 8.380 nan 0.000 0.455 179 E N 2.258 122.426 120.200 -0.052 0.000 2.204 179 E HA -0.135 4.214 4.350 -0.001 0.000 0.194 179 E C 1.025 177.574 176.600 -0.085 0.000 0.989 179 E CA 0.965 57.329 56.400 -0.060 0.000 0.824 179 E CB 0.081 29.757 29.700 -0.041 0.000 0.756 179 E HN 0.670 nan 8.360 nan 0.000 0.477 180 I N 0.368 120.873 120.570 -0.108 0.000 2.385 180 I HA -0.059 4.111 4.170 -0.001 0.000 0.244 180 I C 2.129 178.060 176.117 -0.310 0.000 1.089 180 I CA 0.801 61.995 61.300 -0.176 0.000 1.410 180 I CB 0.092 37.993 38.000 -0.164 0.000 1.117 180 I HN 0.103 nan 8.210 nan 0.000 0.429 181 I N -2.210 118.121 120.570 -0.398 0.000 4.050 181 I HA 0.538 4.708 4.170 -0.001 0.000 0.327 181 I C 1.209 177.123 176.117 -0.339 0.000 1.473 181 I CA 0.037 60.907 61.300 -0.717 0.000 1.124 181 I CB 0.190 37.337 38.000 -1.421 0.000 1.129 181 I HN 0.259 nan 8.210 nan 0.000 0.428 182 G N 3.880 112.579 108.800 -0.168 0.000 2.686 182 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.329 182 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.329 182 G C 0.731 175.597 174.900 -0.058 0.000 1.187 182 G CA 0.999 46.041 45.100 -0.095 0.000 0.965 182 G HN 0.772 nan 8.290 nan 0.000 0.549 183 E N 1.702 121.899 120.200 -0.005 0.000 2.463 183 E HA 0.419 4.769 4.350 -0.001 0.000 0.193 183 E C 1.278 178.152 176.600 0.457 0.000 1.041 183 E CA 0.232 56.685 56.400 0.089 0.000 0.879 183 E CB 0.017 29.712 29.700 -0.009 0.000 0.997 183 E HN 0.865 nan 8.360 nan 0.000 0.478 184 G N 1.622 110.600 108.800 0.298 0.000 2.491 184 G HA2 0.285 4.244 3.960 -0.001 0.000 0.238 184 G HA3 0.285 4.244 3.960 -0.001 0.000 0.238 184 G C -0.363 174.716 174.900 0.298 0.000 1.277 184 G CA -0.324 44.998 45.100 0.369 0.000 0.851 184 G HN 0.127 nan 8.290 nan 0.000 0.573 185 L N 1.212 122.578 121.223 0.240 0.000 2.334 185 L HA 0.455 4.795 4.340 -0.001 0.000 0.276 185 L C -0.047 176.916 176.870 0.155 0.000 1.014 185 L CA -0.886 53.995 54.840 0.068 0.000 0.815 185 L CB 1.972 44.003 42.059 -0.047 0.000 1.268 185 L HN 0.344 nan 8.230 nan 0.000 0.428 186 I N 1.990 122.608 120.570 0.080 0.000 2.428 186 I HA 0.166 4.335 4.170 -0.001 0.000 0.289 186 I C -0.031 176.147 176.117 0.103 0.000 1.019 186 I CA -0.421 60.952 61.300 0.121 0.000 1.351 186 I CB 1.648 39.643 38.000 -0.009 0.000 1.412 186 I HN 0.174 nan 8.210 nan 0.000 0.513 187 V N 8.262 128.274 119.914 0.164 0.000 2.488 187 V HA 0.168 4.288 4.120 -0.001 0.000 0.277 187 V C -2.030 174.137 176.094 0.122 0.000 1.046 187 V CA -1.583 60.813 62.300 0.160 0.000 0.986 187 V CB 0.504 32.478 31.823 0.251 0.000 0.989 187 V HN 0.614 nan 8.190 nan 0.000 0.475 188 P HA 0.087 nan 4.420 nan 0.000 0.260 188 P C -2.427 174.945 177.300 0.119 0.000 1.172 188 P CA -0.581 62.569 63.100 0.083 0.000 0.760 188 P CB -0.307 31.436 31.700 0.071 0.000 0.773 189 P HA 0.069 nan 4.420 nan 0.000 0.266 189 P C -2.354 175.084 177.300 0.231 0.000 1.193 189 P CA -0.848 62.380 63.100 0.213 0.000 0.770 189 P CB -0.877 30.958 31.700 0.224 0.000 0.836 190 P HA 0.070 nan 4.420 nan 0.000 0.269 190 P C 0.503 177.940 177.300 0.229 0.000 1.209 190 P CA 0.107 63.354 63.100 0.245 0.000 0.776 190 P CB 0.124 31.994 31.700 0.282 0.000 0.876 191 T N -2.964 111.669 114.554 0.132 0.000 3.129 191 T HA 0.248 4.598 4.350 -0.001 0.000 0.267 191 T C 0.291 175.020 174.700 0.048 0.000 1.018 191 T CA -0.152 62.008 62.100 0.099 0.000 0.903 191 T CB -0.639 68.272 68.868 0.072 0.000 1.067 191 T HN 0.556 nan 8.240 nan 0.000 0.549 192 T N -2.219 112.348 114.554 0.022 0.000 2.916 192 T HA 0.476 4.826 4.350 -0.001 0.000 0.305 192 T C 0.568 175.219 174.700 -0.083 0.000 1.119 192 T CA -0.719 61.366 62.100 -0.025 0.000 1.008 192 T CB 2.405 71.263 68.868 -0.015 0.000 1.129 192 T HN -0.026 nan 8.240 nan 0.000 0.480 193 E N 0.645 120.774 120.200 -0.118 0.000 2.114 193 E HA -0.247 4.103 4.350 -0.001 0.000 0.199 193 E C 1.056 177.568 176.600 -0.147 0.000 1.008 193 E CA 1.838 58.129 56.400 -0.181 0.000 0.810 193 E CB 0.035 29.654 29.700 -0.136 0.000 0.739 193 E HN 0.668 nan 8.360 nan 0.000 0.456 194 D N -0.093 120.256 120.400 -0.085 0.000 2.117 194 D HA -0.139 4.501 4.640 -0.001 0.000 0.198 194 D C 1.998 178.272 176.300 -0.044 0.000 0.982 194 D CA 0.928 54.893 54.000 -0.059 0.000 0.828 194 D CB -0.119 40.658 40.800 -0.037 0.000 0.967 194 D HN 0.284 nan 8.370 nan 0.000 0.464 195 Q N 0.389 120.174 119.800 -0.026 0.000 2.084 195 Q HA -0.078 4.261 4.340 -0.001 0.000 0.202 195 Q C 2.254 178.269 176.000 0.024 0.000 0.978 195 Q CA 1.398 57.207 55.803 0.009 0.000 0.844 195 Q CB -0.136 28.626 28.738 0.040 0.000 0.898 195 Q HN 0.195 nan 8.270 nan 0.000 0.426 196 A N 1.313 124.122 122.820 -0.019 0.000 1.917 196 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 196 A C 2.014 179.588 177.584 -0.016 0.000 1.182 196 A CA 1.573 53.597 52.037 -0.021 0.000 0.633 196 A CB -0.433 18.262 19.000 -0.508 0.000 0.819 196 A HN 0.215 nan 8.150 nan 0.000 0.448 197 R N -1.002 119.452 120.500 -0.076 0.000 2.090 197 R HA 0.010 4.350 4.340 -0.001 0.000 0.228 197 R C 2.444 178.742 176.300 -0.003 0.000 1.110 197 R CA 1.016 57.091 56.100 -0.042 0.000 0.973 197 R CB -0.388 29.877 30.300 -0.059 0.000 0.869 197 R HN 0.509 nan 8.270 nan 0.000 0.440 198 A N 1.087 123.903 122.820 -0.006 0.000 2.070 198 A HA -0.109 4.210 4.320 -0.001 0.000 0.220 198 A C 1.369 178.954 177.584 0.002 0.000 1.159 198 A CA 0.671 52.704 52.037 -0.007 0.000 0.656 198 A CB -0.204 18.789 19.000 -0.013 0.000 0.800 198 A HN 0.081 nan 8.150 nan 0.000 0.453 202 S N -1.660 114.041 115.700 0.001 0.000 4.107 202 S HA 0.274 4.743 4.470 -0.001 0.000 0.641 202 S C -0.421 174.196 174.600 0.029 0.000 1.299 202 S CA 0.181 58.387 58.200 0.009 0.000 1.467 202 S CB -1.250 61.944 63.200 -0.011 0.000 0.325 202 S HN 1.032 nan 8.310 nan 0.000 1.791 203 G N 0.553 109.387 108.800 0.057 0.000 2.416 203 G HA2 0.568 4.528 3.960 -0.001 0.000 0.324 203 G HA3 0.568 4.528 3.960 -0.001 0.000 0.324 203 G C -0.938 174.003 174.900 0.068 0.000 1.194 203 G CA 0.167 45.285 45.100 0.030 0.000 0.922 203 G HN 0.875 nan 8.290 nan 0.000 0.467 204 Q N 0.411 120.182 119.800 -0.048 0.000 3.192 204 Q HA -0.203 4.136 4.340 -0.001 0.000 0.031 204 Q C -1.182 174.735 176.000 -0.139 0.000 1.686 204 Q CA 1.246 56.944 55.803 -0.174 0.000 0.259 204 Q CB -0.798 27.870 28.738 -0.115 0.000 0.583 204 Q HN 1.278 nan 8.270 nan 0.000 0.322 205 Y N -1.587 118.528 120.300 -0.308 0.000 3.037 205 Y HA -0.127 4.422 4.550 -0.001 0.000 0.141 205 Y C 0.372 176.039 175.900 -0.389 0.000 2.402 205 Y CA 0.058 57.974 58.100 -0.307 0.000 1.272 205 Y CB -0.883 37.489 38.460 -0.148 0.000 1.849 205 Y HN 0.521 nan 8.280 nan 0.000 0.321 206 R N 0.541 120.626 120.500 -0.691 0.000 2.594 206 R HA 0.671 5.011 4.340 -0.001 0.000 0.272 206 R C -0.493 175.605 176.300 -0.336 0.000 1.074 206 R CA 0.336 56.081 56.100 -0.591 0.000 1.105 206 R CB 0.546 30.214 30.300 -1.053 0.000 1.008 206 R HN 0.436 nan 8.270 nan 0.000 0.472 207 c N 2.991 121.535 118.600 -0.092 0.000 2.609 207 c HA 0.347 4.916 4.570 -0.001 0.000 0.313 207 c C 1.326 175.373 174.090 -0.071 0.000 1.175 207 c CA -0.814 55.514 56.329 -0.002 0.000 1.434 207 c CB 1.284 43.800 42.510 0.010 0.000 2.005 207 c HN 0.861 nan 8.230 nan 0.000 0.471 208 L N 0.996 122.099 121.223 -0.200 0.000 2.416 208 L HA 0.248 4.588 4.340 -0.001 0.000 0.216 208 L C 0.450 177.125 176.870 -0.326 0.000 1.098 208 L CA 1.244 55.886 54.840 -0.330 0.000 0.840 208 L CB -0.007 41.667 42.059 -0.641 0.000 0.981 208 L HN 0.689 nan 8.230 nan 0.000 0.462 209 D N -2.272 117.882 120.400 -0.409 0.000 2.725 209 D HA 0.033 4.673 4.640 -0.001 0.000 0.292 209 D C -0.086 175.962 176.300 -0.419 0.000 1.288 209 D CA -0.571 53.132 54.000 -0.496 0.000 0.784 209 D CB 0.600 40.822 40.800 -0.962 0.000 1.308 209 D HN 0.033 nan 8.370 nan 0.000 0.429 210 W N 1.139 122.414 121.300 -0.041 0.000 2.468 210 W HA -0.018 4.642 4.660 -0.001 0.000 0.262 210 W C 0.967 177.566 176.519 0.133 0.000 1.241 210 W CA 0.352 57.739 57.345 0.069 0.000 1.232 210 W CB -0.748 28.792 29.460 0.134 0.000 1.124 210 W HN 0.505 nan 8.180 nan 0.000 0.597 211 W N -1.825 119.158 121.300 -0.530 0.000 3.127 211 W HA 0.306 4.965 4.660 -0.001 0.000 0.344 211 W C -0.608 175.858 176.519 -0.088 0.000 1.151 211 W CA -0.781 56.354 57.345 -0.350 0.000 1.765 211 W CB -1.236 27.716 29.460 -0.848 0.000 1.085 211 W HN -0.226 nan 8.180 nan 0.000 0.596 212 F N 2.965 122.495 119.950 -0.700 0.000 2.453 212 F HA 0.505 5.032 4.527 -0.001 0.000 0.358 212 F C -0.909 174.827 175.800 -0.106 0.000 1.129 212 F CA -1.668 56.047 58.000 -0.476 0.000 1.200 212 F CB -0.075 38.381 39.000 -0.906 0.000 1.431 212 F HN -0.270 nan 8.300 nan 0.000 0.503 213 c N 4.736 123.567 118.600 0.386 0.000 2.493 213 c HA 0.772 5.342 4.570 -0.001 0.000 0.326 213 c C -0.851 173.536 174.090 0.494 0.000 1.200 213 c CA -0.670 55.894 56.329 0.391 0.000 1.739 213 c CB 1.087 43.758 42.510 0.269 0.000 2.300 213 c HN 0.816 nan 8.230 nan 0.000 0.500 214 W N 1.954 123.325 121.300 0.118 0.000 3.137 214 W HA 0.647 5.307 4.660 -0.001 0.000 0.324 214 W C -1.602 174.832 176.519 -0.141 0.000 1.253 214 W CA -0.861 56.500 57.345 0.027 0.000 1.183 214 W CB 0.699 30.222 29.460 0.106 0.000 1.424 214 W HN 0.712 nan 8.180 nan 0.000 0.566 215 D N -0.457 119.896 120.400 -0.079 0.000 2.781 215 D HA 0.542 5.181 4.640 -0.001 0.000 0.295 215 D C -0.479 175.847 176.300 0.043 0.000 1.143 215 D CA -0.552 53.264 54.000 -0.308 0.000 1.076 215 D CB 1.228 41.668 40.800 -0.600 0.000 1.444 215 D HN 0.274 nan 8.370 nan 0.000 0.567 216 T N -2.628 111.916 114.554 -0.016 0.000 3.427 216 T HA 0.405 4.754 4.350 -0.001 0.000 0.306 216 T C -1.873 172.854 174.700 0.046 0.000 1.733 216 T CA -0.970 61.188 62.100 0.097 0.000 1.599 216 T CB 0.733 69.673 68.868 0.120 0.000 0.964 216 T HN 0.287 nan 8.240 nan 0.000 0.701 217 P HA 0.266 nan 4.420 nan 0.000 0.240 217 P C 0.580 177.906 177.300 0.044 0.000 1.190 217 P CA -0.062 63.050 63.100 0.019 0.000 0.781 217 P CB 0.014 31.715 31.700 0.000 0.000 0.931 218 A N 1.290 124.161 122.820 0.085 0.000 2.450 218 A HA 0.383 4.702 4.320 -0.001 0.000 0.255 218 A C 0.840 178.479 177.584 0.091 0.000 1.096 218 A CA -0.133 51.968 52.037 0.107 0.000 0.778 218 A CB -0.197 18.940 19.000 0.228 0.000 1.031 218 A HN 0.341 nan 8.150 nan 0.000 0.494 219 S N 2.133 117.870 115.700 0.062 0.000 2.573 219 S HA 0.072 4.542 4.470 -0.001 0.000 0.277 219 S C 1.180 175.802 174.600 0.037 0.000 1.346 219 S CA 0.331 58.554 58.200 0.038 0.000 1.034 219 S CB 0.527 63.740 63.200 0.022 0.000 0.879 219 S HN 0.871 nan 8.310 nan 0.000 0.528 220 R N 1.017 121.526 120.500 0.015 0.000 2.159 220 R HA -0.140 4.200 4.340 -0.001 0.000 0.237 220 R C 0.841 177.129 176.300 -0.021 0.000 1.131 220 R CA 1.916 58.013 56.100 -0.004 0.000 0.982 220 R CB -0.428 29.864 30.300 -0.014 0.000 0.868 220 R HN 0.772 nan 8.270 nan 0.000 0.453 221 D N 0.472 120.862 120.400 -0.015 0.000 2.149 221 D HA -0.113 4.527 4.640 -0.001 0.000 0.201 221 D C 1.129 177.408 176.300 -0.035 0.000 0.972 221 D CA 0.990 54.970 54.000 -0.032 0.000 0.835 221 D CB -0.138 40.647 40.800 -0.025 0.000 0.966 221 D HN 0.291 nan 8.370 nan 0.000 0.476 222 D N 0.289 120.693 120.400 0.007 0.000 2.149 222 D HA -0.071 4.568 4.640 -0.001 0.000 0.201 222 D C 2.265 178.599 176.300 0.056 0.000 0.972 222 D CA 0.304 54.330 54.000 0.043 0.000 0.835 222 D CB -0.010 40.847 40.800 0.094 0.000 0.966 222 D HN 0.043 nan 8.370 nan 0.000 0.476 223 V N 0.846 120.785 119.914 0.041 0.000 2.515 223 V HA -0.199 3.921 4.120 -0.001 0.000 0.250 223 V C 2.366 178.334 176.094 -0.210 0.000 1.058 223 V CA 1.473 63.723 62.300 -0.085 0.000 1.064 223 V CB -0.243 31.537 31.823 -0.071 0.000 0.675 223 V HN 0.063 nan 8.190 nan 0.000 0.461 224 E N 0.230 120.336 120.200 -0.157 0.000 2.072 224 E HA -0.201 4.149 4.350 -0.001 0.000 0.190 224 E C 2.216 178.656 176.600 -0.266 0.000 0.982 224 E CA 1.347 57.635 56.400 -0.187 0.000 0.803 224 E CB -0.137 29.484 29.700 -0.132 0.000 0.755 224 E HN 0.668 nan 8.360 nan 0.000 0.453 225 E N -0.360 119.675 120.200 -0.275 0.000 2.051 225 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 225 E C 1.908 178.007 176.600 -0.836 0.000 0.991 225 E CA 1.204 57.332 56.400 -0.453 0.000 0.799 225 E CB -0.206 29.313 29.700 -0.301 0.000 0.748 225 E HN 0.303 nan 8.360 nan 0.000 0.449 226 A N 1.044 123.547 122.820 -0.528 0.000 1.902 226 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 226 A C 2.202 179.537 177.584 -0.415 0.000 1.181 226 A CA 1.540 53.314 52.037 -0.437 0.000 0.623 226 A CB -0.510 18.404 19.000 -0.144 0.000 0.818 226 A HN 0.194 nan 8.150 nan 0.000 0.443 227 R N -0.023 120.242 120.500 -0.392 0.000 2.115 227 R HA -0.147 4.193 4.340 -0.001 0.000 0.230 227 R C 2.419 178.571 176.300 -0.246 0.000 1.111 227 R CA 1.527 57.448 56.100 -0.298 0.000 0.976 227 R CB -0.187 29.947 30.300 -0.277 0.000 0.870 227 R HN 0.742 nan 8.270 nan 0.000 0.445 228 R N -1.286 119.025 120.500 -0.314 0.000 2.148 228 R HA -0.107 4.232 4.340 -0.001 0.000 0.223 228 R C 1.425 177.645 176.300 -0.134 0.000 1.088 228 R CA 1.224 57.192 56.100 -0.221 0.000 0.985 228 R CB -0.649 29.522 30.300 -0.215 0.000 0.880 228 R HN 0.198 nan 8.270 nan 0.000 0.451 229 Y N 1.215 121.451 120.300 -0.107 0.000 2.224 229 Y HA -0.111 4.439 4.550 -0.001 0.000 0.289 229 Y C 2.064 177.906 175.900 -0.097 0.000 1.146 229 Y CA 0.439 58.471 58.100 -0.112 0.000 1.182 229 Y CB -0.534 37.850 38.460 -0.127 0.000 0.983 229 Y HN -0.014 nan 8.280 nan 0.000 0.524 230 L N -0.164 121.093 121.223 0.055 0.000 2.093 230 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 230 L C 2.383 179.240 176.870 -0.023 0.000 1.085 230 L CA 1.391 56.233 54.840 0.004 0.000 0.755 230 L CB -0.918 41.119 42.059 -0.037 0.000 0.904 230 L HN 0.115 nan 8.230 nan 0.000 0.435 231 R N -0.943 119.530 120.500 -0.045 0.000 2.075 231 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 231 R C 2.329 178.612 176.300 -0.029 0.000 1.126 231 R CA 1.233 57.305 56.100 -0.046 0.000 0.963 231 R CB -0.238 30.024 30.300 -0.063 0.000 0.858 231 R HN 0.258 nan 8.270 nan 0.000 0.435 232 R N 0.610 121.099 120.500 -0.018 0.000 2.096 232 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 232 R C 2.020 178.312 176.300 -0.013 0.000 1.127 232 R CA 1.621 57.715 56.100 -0.011 0.000 0.968 232 R CB -0.208 30.096 30.300 0.006 0.000 0.861 232 R HN 0.200 nan 8.270 nan 0.000 0.440 233 A N 0.361 123.175 122.820 -0.011 0.000 1.969 233 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 233 A C 2.233 179.808 177.584 -0.015 0.000 1.169 233 A CA 1.405 53.431 52.037 -0.018 0.000 0.635 233 A CB -0.493 18.497 19.000 -0.017 0.000 0.810 233 A HN 0.533 nan 8.150 nan 0.000 0.445 234 A N 0.061 122.871 122.820 -0.016 0.000 2.072 234 A HA 0.102 4.422 4.320 -0.001 0.000 0.216 234 A C 1.087 178.661 177.584 -0.016 0.000 1.156 234 A CA 0.667 52.694 52.037 -0.016 0.000 0.701 234 A CB -0.322 18.665 19.000 -0.021 0.000 0.816 234 A HN 0.702 nan 8.150 nan 0.000 0.458 235 E N 0.912 121.101 120.200 -0.017 0.000 2.313 235 E HA 0.229 4.579 4.350 -0.001 0.000 0.276 235 E C -0.298 176.295 176.600 -0.012 0.000 1.031 235 E CA -0.711 55.679 56.400 -0.016 0.000 0.857 235 E CB 0.546 30.234 29.700 -0.020 0.000 1.040 235 E HN 0.214 nan 8.360 nan 0.000 0.408 236 K N 4.915 125.309 120.400 -0.011 0.000 2.416 236 K HA 0.152 4.471 4.320 -0.001 0.000 0.283 236 K C -2.103 174.491 176.600 -0.011 0.000 1.037 236 K CA -1.438 54.844 56.287 -0.008 0.000 0.995 236 K CB 0.302 32.798 32.500 -0.006 0.000 0.938 236 K HN 0.404 nan 8.250 nan 0.000 0.475 237 P HA -0.001 nan 4.420 nan 0.000 0.268 237 P C -0.694 176.594 177.300 -0.020 0.000 1.205 237 P CA -0.030 63.062 63.100 -0.013 0.000 0.771 237 P CB 1.107 32.801 31.700 -0.010 0.000 0.858 238 A N 2.804 125.611 122.820 -0.023 0.000 2.307 238 A HA 0.085 4.405 4.320 -0.001 0.000 0.218 238 A C 0.693 178.255 177.584 -0.038 0.000 1.228 238 A CA 0.498 52.518 52.037 -0.028 0.000 0.857 238 A CB -0.437 18.549 19.000 -0.024 0.000 0.897 238 A HN 0.476 nan 8.150 nan 0.000 0.495 239 K N 0.860 121.236 120.400 -0.040 0.000 2.731 239 K HA 0.402 4.722 4.320 -0.001 0.000 0.257 239 K C -1.648 174.917 176.600 -0.058 0.000 1.032 239 K CA -0.377 55.877 56.287 -0.054 0.000 0.983 239 K CB 0.694 33.170 32.500 -0.039 0.000 1.248 239 K HN 0.254 nan 8.250 nan 0.000 0.484 240 L N 5.752 126.916 121.223 -0.098 0.000 2.331 240 L HA 0.224 4.564 4.340 -0.001 0.000 0.278 240 L C 1.654 178.472 176.870 -0.087 0.000 1.106 240 L CA -0.583 54.202 54.840 -0.091 0.000 0.824 240 L CB 0.891 42.857 42.059 -0.155 0.000 1.142 240 L HN 0.582 nan 8.230 nan 0.000 0.443 241 L N 2.539 123.760 121.223 -0.004 0.000 2.549 241 L HA -0.124 4.216 4.340 -0.001 0.000 0.229 241 L C 1.050 177.975 176.870 0.091 0.000 1.158 241 L CA 0.461 55.318 54.840 0.028 0.000 0.842 241 L CB -1.200 40.891 42.059 0.053 0.000 0.952 241 L HN 0.595 nan 8.230 nan 0.000 0.452 242 Y N 0.000 120.327 120.300 0.044 0.000 2.660 242 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 242 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 242 Y CB 0.000 38.497 38.460 0.062 0.000 1.050 242 Y HN 0.000 nan 8.280 nan 0.000 0.758