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 1cn3_1_B DATA FIRST_RESID 34 DATA SEQUENCE MEVLDLVTGP DSVTEIEAFL NPRMGQPPTP ESLTEGGQYY GWSRGINLAT DATA SEQUENCE SDTEDSPGNN TLPTWSMAKL QLPMLNEDLT CDTLQMWEAV SVKTEVVGSG DATA SEQUENCE SLLDVHGFNK PTDTVNTKGI STPVEGSQYH VFAVGGEPLD LQGLVTDART DATA SEQUENCE KYKEEGVVTI KTITKKDMVN KDQVLNPISK AKLDKDGMYP VEIWHPDPAK DATA SEQUENCE NENTRYFGNY TGGTTTPPVL QFTNTLTTVL LDENGVGPLC KGEGLYLSCV DATA SEQUENCE DIMGWRVTRN YDVHHWRGLP RYFKITLRKR WVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.310 176.300 0.016 0.000 1.140 34 M CA 0.000 55.308 55.300 0.013 0.000 0.988 34 M CB 0.000 32.606 32.600 0.009 0.000 1.302 35 E N 1.762 121.974 120.200 0.021 0.000 2.229 35 E HA 0.562 4.912 4.350 -0.000 0.000 0.283 35 E C -1.052 175.570 176.600 0.037 0.000 1.030 35 E CA -0.431 55.983 56.400 0.024 0.000 0.836 35 E CB 1.301 31.013 29.700 0.020 0.000 1.068 35 E HN 0.497 nan 8.360 nan 0.000 0.401 36 V N 6.481 126.417 119.914 0.036 0.000 2.383 36 V HA 0.233 4.353 4.120 -0.000 0.000 0.275 36 V C 0.638 176.768 176.094 0.061 0.000 1.036 36 V CA -0.197 62.133 62.300 0.049 0.000 0.889 36 V CB 0.941 32.787 31.823 0.039 0.000 0.985 36 V HN 0.644 nan 8.190 nan 0.000 0.459 37 L N 2.256 123.538 121.223 0.098 0.000 2.793 37 L HA 0.589 4.929 4.340 -0.000 0.000 0.188 37 L C 0.211 177.162 176.870 0.135 0.000 1.949 37 L CA -0.921 53.985 54.840 0.111 0.000 2.556 37 L CB 0.304 42.446 42.059 0.138 0.000 2.898 37 L HN 0.418 nan 8.230 nan 0.000 0.621 38 D N 0.185 120.697 120.400 0.187 0.000 2.377 38 D HA 0.342 4.982 4.640 -0.000 0.000 0.245 38 D C -0.322 176.133 176.300 0.260 0.000 1.196 38 D CA -0.102 54.022 54.000 0.206 0.000 0.962 38 D CB 0.602 41.529 40.800 0.210 0.000 1.127 38 D HN 0.109 nan 8.370 nan 0.000 0.471 39 L N 0.786 122.105 121.223 0.160 0.000 2.371 39 L HA 0.209 4.549 4.340 -0.000 0.000 0.272 39 L C -0.010 176.908 176.870 0.079 0.000 1.124 39 L CA -0.791 54.088 54.840 0.065 0.000 0.816 39 L CB 0.907 42.994 42.059 0.048 0.000 1.129 39 L HN 0.012 nan 8.230 nan 0.000 0.448 40 V N 1.986 121.801 119.914 -0.165 0.000 2.614 40 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 40 V C 0.679 176.749 176.094 -0.040 0.000 1.049 40 V CA -0.247 61.921 62.300 -0.221 0.000 1.038 40 V CB 1.248 32.652 31.823 -0.699 0.000 0.980 40 V HN 0.964 nan 8.190 nan 0.000 0.481 41 T N 1.220 115.815 114.554 0.068 0.000 2.927 41 T HA 0.923 5.273 4.350 -0.000 0.000 0.286 41 T C 0.087 174.809 174.700 0.036 0.000 1.040 41 T CA -0.057 62.072 62.100 0.047 0.000 1.010 41 T CB 1.833 70.744 68.868 0.071 0.000 1.177 41 T HN 1.824 nan 8.240 nan 0.000 0.546 42 G N 0.797 109.614 108.800 0.029 0.000 2.462 42 G HA2 0.167 4.127 3.960 -0.000 0.000 0.685 42 G HA3 0.167 4.127 3.960 -0.000 0.000 0.685 42 G C -3.047 171.863 174.900 0.016 0.000 1.295 42 G CA -0.719 44.396 45.100 0.025 0.000 0.941 42 G HN 0.841 nan 8.290 nan 0.000 0.554 43 P HA 0.254 nan 4.420 nan 0.000 0.261 43 P C -0.420 176.893 177.300 0.022 0.000 1.183 43 P CA 1.127 64.240 63.100 0.021 0.000 0.761 43 P CB 0.192 31.904 31.700 0.020 0.000 0.785 44 D N 1.281 121.707 120.400 0.042 0.000 2.723 44 D HA -0.132 4.508 4.640 -0.000 0.000 0.236 44 D C 0.821 177.169 176.300 0.080 0.000 1.138 44 D CA 1.471 55.517 54.000 0.077 0.000 0.676 44 D CB -1.916 38.932 40.800 0.081 0.000 1.069 44 D HN 0.545 nan 8.370 nan 0.000 0.430 45 S N -2.480 113.246 115.700 0.043 0.000 2.503 45 S HA 0.273 4.743 4.470 -0.000 0.000 0.217 45 S C 0.792 175.458 174.600 0.110 0.000 0.999 45 S CA -0.155 58.030 58.200 -0.025 0.000 0.914 45 S CB 1.084 64.247 63.200 -0.060 0.000 0.782 45 S HN 0.151 nan 8.310 nan 0.000 0.520 46 V N 1.108 121.124 119.914 0.169 0.000 2.628 46 V HA 0.765 4.885 4.120 -0.000 0.000 0.306 46 V C -0.227 175.980 176.094 0.188 0.000 1.045 46 V CA -0.350 62.072 62.300 0.203 0.000 0.905 46 V CB 1.732 33.620 31.823 0.108 0.000 0.997 46 V HN 0.380 nan 8.190 nan 0.000 0.436 47 T N 2.921 117.542 114.554 0.113 0.000 2.868 47 T HA 0.498 4.848 4.350 -0.000 0.000 0.306 47 T C -1.458 173.179 174.700 -0.106 0.000 1.224 47 T CA -0.454 61.619 62.100 -0.045 0.000 1.012 47 T CB 2.003 70.738 68.868 -0.222 0.000 1.221 47 T HN 0.781 nan 8.240 nan 0.000 0.499 48 E N 2.041 122.182 120.200 -0.098 0.000 2.212 48 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 48 E C -1.066 175.462 176.600 -0.120 0.000 0.902 48 E CA -0.879 55.470 56.400 -0.085 0.000 0.779 48 E CB 1.525 31.206 29.700 -0.031 0.000 1.172 48 E HN 0.348 nan 8.360 nan 0.000 0.409 49 I N 2.649 123.143 120.570 -0.127 0.000 2.498 49 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 49 I C -0.617 175.428 176.117 -0.120 0.000 1.032 49 I CA -0.403 60.810 61.300 -0.146 0.000 1.073 49 I CB 1.912 39.786 38.000 -0.211 0.000 1.251 49 I HN 0.613 nan 8.210 nan 0.000 0.426 50 E N 4.086 124.226 120.200 -0.100 0.000 2.244 50 E HA 0.858 5.208 4.350 -0.000 0.000 0.266 50 E C -1.132 175.397 176.600 -0.118 0.000 0.914 50 E CA -0.840 55.492 56.400 -0.113 0.000 0.794 50 E CB 2.989 32.720 29.700 0.052 0.000 1.210 50 E HN 0.682 nan 8.360 nan 0.000 0.414 51 A N 1.662 124.388 122.820 -0.156 0.000 2.599 51 A HA 0.569 4.889 4.320 -0.000 0.000 0.294 51 A C -1.834 175.805 177.584 0.091 0.000 1.055 51 A CA -0.881 51.092 52.037 -0.106 0.000 0.683 51 A CB 0.667 19.528 19.000 -0.233 0.000 1.278 51 A HN 0.537 nan 8.150 nan 0.000 0.412 52 F N -0.013 120.002 119.950 0.108 0.000 2.520 52 F HA 0.872 5.399 4.527 -0.000 0.000 0.322 52 F C -1.368 174.527 175.800 0.158 0.000 1.103 52 F CA -1.463 56.656 58.000 0.198 0.000 0.926 52 F CB 1.193 40.314 39.000 0.203 0.000 1.154 52 F HN 0.270 nan 8.300 nan 0.000 0.453 53 L N 4.276 125.723 121.223 0.375 0.000 2.305 53 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 53 L C -0.275 176.781 176.870 0.310 0.000 1.013 53 L CA -0.484 54.495 54.840 0.230 0.000 0.819 53 L CB 1.141 43.351 42.059 0.252 0.000 1.227 53 L HN 0.637 nan 8.230 nan 0.000 0.417 54 N N 4.503 123.380 118.700 0.294 0.000 2.503 54 N HA 0.328 5.068 4.740 -0.000 0.000 0.267 54 N C -2.355 173.243 175.510 0.147 0.000 1.214 54 N CA -1.153 52.040 53.050 0.238 0.000 0.959 54 N CB 0.863 39.516 38.487 0.277 0.000 1.142 54 N HN 0.322 nan 8.380 nan 0.000 0.455 55 P HA 0.166 nan 4.420 nan 0.000 0.272 55 P C -0.624 176.724 177.300 0.079 0.000 1.230 55 P CA -0.176 62.942 63.100 0.029 0.000 0.788 55 P CB 0.800 32.461 31.700 -0.065 0.000 0.949 56 R N 2.587 123.137 120.500 0.084 0.000 2.564 56 R HA 0.297 4.637 4.340 -0.000 0.000 0.282 56 R C 0.734 177.086 176.300 0.087 0.000 1.573 56 R CA -0.553 55.625 56.100 0.130 0.000 1.588 56 R CB 0.466 30.850 30.300 0.141 0.000 1.154 56 R HN 0.464 nan 8.270 nan 0.000 0.606 57 M N -0.814 118.853 119.600 0.112 0.000 2.541 57 M HA 0.168 4.648 4.480 -0.000 0.000 0.252 57 M C 1.118 177.529 176.300 0.185 0.000 1.125 57 M CA 0.828 56.195 55.300 0.111 0.000 1.091 57 M CB 0.194 32.896 32.600 0.171 0.000 1.420 57 M HN 0.668 nan 8.290 nan 0.000 0.486 58 G N -0.462 108.465 108.800 0.213 0.000 3.876 58 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.203 58 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.203 58 G C 0.132 175.167 174.900 0.224 0.000 1.162 58 G CA -0.501 44.727 45.100 0.213 0.000 0.903 58 G HN 0.375 nan 8.290 nan 0.000 0.390 59 Q N 3.203 123.181 119.800 0.296 0.000 2.295 59 Q HA 0.587 4.927 4.340 -0.000 0.000 0.259 59 Q C -2.347 173.832 176.000 0.299 0.000 0.976 59 Q CA -1.871 54.109 55.803 0.296 0.000 0.923 59 Q CB 1.204 30.189 28.738 0.412 0.000 1.185 59 Q HN 0.305 nan 8.270 nan 0.000 0.410 60 P HA 0.104 nan 4.420 nan 0.000 0.272 60 P C -2.183 175.018 177.300 -0.164 0.000 1.240 60 P CA -1.181 61.958 63.100 0.065 0.000 0.791 60 P CB 0.225 31.944 31.700 0.031 0.000 0.978 61 P HA -0.097 nan 4.420 nan 0.000 0.218 61 P C 0.304 177.291 177.300 -0.522 0.000 1.148 61 P CA 1.684 64.122 63.100 -1.103 0.000 0.822 61 P CB -0.222 31.113 31.700 -0.609 0.000 0.784 62 T N -5.040 109.376 114.554 -0.231 0.000 2.908 62 T HA 0.568 4.918 4.350 -0.000 0.000 0.290 62 T C -2.931 171.748 174.700 -0.035 0.000 1.034 62 T CA -2.635 59.404 62.100 -0.102 0.000 1.010 62 T CB 1.525 70.357 68.868 -0.060 0.000 1.068 62 T HN -0.232 nan 8.240 nan 0.000 0.481 63 P HA 0.216 nan 4.420 nan 0.000 0.269 63 P C 0.215 177.519 177.300 0.007 0.000 1.209 63 P CA -0.158 62.948 63.100 0.009 0.000 0.776 63 P CB 0.839 32.559 31.700 0.034 0.000 0.876 64 E N -0.041 120.162 120.200 0.005 0.000 2.371 64 E HA -0.022 4.328 4.350 -0.000 0.000 0.194 64 E C 0.789 177.414 176.600 0.042 0.000 1.012 64 E CA 0.124 56.535 56.400 0.019 0.000 0.860 64 E CB -0.020 29.690 29.700 0.017 0.000 0.811 64 E HN 0.384 nan 8.360 nan 0.000 0.502 65 S N 0.973 116.695 115.700 0.037 0.000 2.575 65 S HA -0.048 4.422 4.470 -0.000 0.000 0.295 65 S C 0.914 175.539 174.600 0.041 0.000 1.267 65 S CA -0.204 58.018 58.200 0.036 0.000 1.074 65 S CB 0.309 63.529 63.200 0.034 0.000 0.829 65 S HN 0.230 nan 8.310 nan 0.000 0.497 66 L N 4.381 125.619 121.223 0.025 0.000 2.610 66 L HA 0.055 4.395 4.340 -0.000 0.000 0.232 66 L C 1.944 178.806 176.870 -0.014 0.000 1.149 66 L CA 0.833 55.675 54.840 0.004 0.000 0.872 66 L CB -0.622 41.433 42.059 -0.006 0.000 0.992 66 L HN 0.895 nan 8.230 nan 0.000 0.447 67 T N -6.376 108.185 114.554 0.011 0.000 2.975 67 T HA 0.117 4.467 4.350 -0.000 0.000 0.261 67 T C 1.084 175.813 174.700 0.050 0.000 0.984 67 T CA -0.245 61.864 62.100 0.015 0.000 0.911 67 T CB 0.282 69.155 68.868 0.010 0.000 1.127 67 T HN 0.174 nan 8.240 nan 0.000 0.514 68 E N 0.743 120.981 120.200 0.063 0.000 2.558 68 E HA 0.497 4.847 4.350 -0.000 0.000 0.205 68 E C 1.268 177.947 176.600 0.132 0.000 1.006 68 E CA 0.101 56.552 56.400 0.085 0.000 0.961 68 E CB 0.529 30.265 29.700 0.061 0.000 1.044 68 E HN 0.602 nan 8.360 nan 0.000 0.465 69 G N -0.004 108.912 108.800 0.192 0.000 2.545 69 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.195 69 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.195 69 G C 1.192 176.283 174.900 0.319 0.000 1.009 69 G CA -0.248 45.050 45.100 0.330 0.000 0.703 69 G HN 0.390 nan 8.290 nan 0.000 0.479 70 G N 1.208 110.113 108.800 0.176 0.000 2.479 70 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.220 70 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.220 70 G C 1.643 176.644 174.900 0.167 0.000 1.115 70 G CA 1.851 47.048 45.100 0.163 0.000 0.757 70 G HN 0.878 nan 8.290 nan 0.000 0.560 71 Q N -0.108 119.708 119.800 0.027 0.000 2.437 71 Q HA -0.081 4.259 4.340 -0.000 0.000 0.210 71 Q C 1.061 176.926 176.000 -0.225 0.000 0.972 71 Q CA 0.830 56.549 55.803 -0.141 0.000 0.903 71 Q CB -0.436 28.111 28.738 -0.318 0.000 0.967 71 Q HN 0.619 nan 8.270 nan 0.000 0.486 72 Y N -0.439 119.957 120.300 0.161 0.000 2.457 72 Y HA 0.197 4.747 4.550 -0.000 0.000 0.263 72 Y C 0.330 176.531 175.900 0.502 0.000 1.164 72 Y CA -0.922 57.321 58.100 0.238 0.000 1.274 72 Y CB -0.050 38.536 38.460 0.212 0.000 1.097 72 Y HN 0.117 nan 8.280 nan 0.000 0.523 73 Y N 0.832 121.368 120.300 0.394 0.000 2.544 73 Y HA 0.345 4.895 4.550 -0.000 0.000 0.330 73 Y C 1.307 177.402 175.900 0.326 0.000 1.136 73 Y CA 0.607 58.897 58.100 0.316 0.000 1.417 73 Y CB 0.359 38.943 38.460 0.206 0.000 1.229 73 Y HN 0.385 nan 8.280 nan 0.000 0.532 74 G N 3.353 112.093 108.800 -0.101 0.000 2.201 74 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.212 74 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.212 74 G C -0.804 173.896 174.900 -0.334 0.000 0.994 74 G CA -0.090 44.802 45.100 -0.347 0.000 0.644 74 G HN 0.679 nan 8.290 nan 0.000 0.508 75 W N 0.735 122.141 121.300 0.177 0.000 2.992 75 W HA 0.753 5.413 4.660 -0.000 0.000 0.342 75 W C 0.628 177.361 176.519 0.357 0.000 1.176 75 W CA -0.299 57.218 57.345 0.287 0.000 1.118 75 W CB 0.897 30.549 29.460 0.319 0.000 1.457 75 W HN 0.520 nan 8.180 nan 0.000 0.573 76 S N 1.019 117.148 115.700 0.714 0.000 2.707 76 S HA 0.660 5.130 4.470 -0.000 0.000 0.276 76 S C 0.195 175.126 174.600 0.552 0.000 1.179 76 S CA -0.802 57.736 58.200 0.563 0.000 0.992 76 S CB 1.055 64.663 63.200 0.680 0.000 1.030 76 S HN 0.342 nan 8.310 nan 0.000 0.554 77 R N 0.149 120.829 120.500 0.301 0.000 2.580 77 R HA 0.446 4.786 4.340 -0.000 0.000 0.267 77 R C 0.946 177.201 176.300 -0.076 0.000 1.125 77 R CA -0.199 55.965 56.100 0.107 0.000 1.188 77 R CB -0.546 29.732 30.300 -0.036 0.000 1.155 77 R HN 0.941 nan 8.270 nan 0.000 0.586 78 G N 0.997 109.607 108.800 -0.316 0.000 2.225 78 G HA2 0.057 4.017 3.960 -0.000 0.000 0.245 78 G HA3 0.057 4.017 3.960 -0.000 0.000 0.245 78 G C 0.291 175.063 174.900 -0.214 0.000 1.249 78 G CA -0.278 44.529 45.100 -0.489 0.000 0.919 78 G HN 0.409 nan 8.290 nan 0.000 0.486 79 I N 3.066 123.506 120.570 -0.216 0.000 2.587 79 I HA 0.000 4.170 4.170 -0.000 0.000 0.284 79 I C 0.537 176.581 176.117 -0.122 0.000 1.134 79 I CA -0.299 60.932 61.300 -0.116 0.000 1.410 79 I CB 0.270 38.149 38.000 -0.201 0.000 1.392 79 I HN 0.582 nan 8.210 nan 0.000 0.545 80 N N 8.422 127.079 118.700 -0.071 0.000 2.438 80 N HA 0.400 5.140 4.740 -0.000 0.000 0.282 80 N C -0.974 174.488 175.510 -0.081 0.000 1.037 80 N CA -0.617 52.387 53.050 -0.077 0.000 0.942 80 N CB 1.854 40.311 38.487 -0.050 0.000 1.136 80 N HN 0.423 nan 8.380 nan 0.000 0.481 81 L N 0.874 122.035 121.223 -0.103 0.000 2.399 81 L HA 0.516 4.856 4.340 -0.000 0.000 0.265 81 L C 1.114 177.930 176.870 -0.089 0.000 1.089 81 L CA -1.246 53.531 54.840 -0.105 0.000 0.802 81 L CB 0.916 42.899 42.059 -0.127 0.000 1.180 81 L HN 0.619 nan 8.230 nan 0.000 0.454 82 A N 0.416 123.184 122.820 -0.086 0.000 2.507 82 A HA 0.226 4.546 4.320 -0.000 0.000 0.235 82 A C 1.030 178.567 177.584 -0.077 0.000 1.070 82 A CA 0.380 52.369 52.037 -0.080 0.000 0.768 82 A CB 0.067 19.020 19.000 -0.078 0.000 1.011 82 A HN 0.899 nan 8.150 nan 0.000 0.502 83 T N -1.693 112.819 114.554 -0.069 0.000 3.060 83 T HA 0.386 4.736 4.350 -0.000 0.000 0.249 83 T C 0.551 175.216 174.700 -0.058 0.000 1.079 83 T CA 0.628 62.689 62.100 -0.065 0.000 1.013 83 T CB -0.566 68.266 68.868 -0.059 0.000 0.975 83 T HN 1.725 nan 8.240 nan 0.000 0.518 84 S N -0.048 115.618 115.700 -0.057 0.000 2.661 84 S HA 0.349 4.819 4.470 -0.000 0.000 0.268 84 S C -0.062 174.508 174.600 -0.051 0.000 1.162 84 S CA -0.242 57.928 58.200 -0.050 0.000 0.817 84 S CB 1.001 64.175 63.200 -0.043 0.000 1.141 84 S HN -0.013 nan 8.310 nan 0.000 0.477 85 D N 0.574 120.947 120.400 -0.044 0.000 2.309 85 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 85 D C 1.429 177.701 176.300 -0.045 0.000 0.968 85 D CA 2.016 55.991 54.000 -0.043 0.000 0.882 85 D CB 0.031 40.810 40.800 -0.035 0.000 0.918 85 D HN 0.722 nan 8.370 nan 0.000 0.503 86 T N -3.710 110.817 114.554 -0.045 0.000 3.091 86 T HA 0.240 4.590 4.350 -0.000 0.000 0.277 86 T C 0.122 174.791 174.700 -0.053 0.000 0.996 86 T CA -0.556 61.516 62.100 -0.046 0.000 0.897 86 T CB 0.401 69.247 68.868 -0.037 0.000 1.109 86 T HN -0.153 nan 8.240 nan 0.000 0.534 87 E N 2.280 122.445 120.200 -0.058 0.000 2.593 87 E HA 0.370 4.720 4.350 -0.000 0.000 0.232 87 E C -1.556 174.997 176.600 -0.077 0.000 1.026 87 E CA -0.212 56.150 56.400 -0.063 0.000 0.772 87 E CB 1.314 30.982 29.700 -0.053 0.000 1.310 87 E HN 0.348 nan 8.360 nan 0.000 0.413 88 D N 0.824 121.164 120.400 -0.099 0.000 2.420 88 D HA 0.213 4.853 4.640 -0.000 0.000 0.255 88 D C -1.071 175.135 176.300 -0.157 0.000 1.185 88 D CA -0.458 53.469 54.000 -0.122 0.000 0.904 88 D CB 0.696 41.414 40.800 -0.136 0.000 1.102 88 D HN -0.129 nan 8.370 nan 0.000 0.534 89 S N 5.229 120.859 115.700 -0.117 0.000 2.269 89 S HA 0.381 4.851 4.470 -0.000 0.000 0.194 89 S C -2.419 172.140 174.600 -0.069 0.000 1.547 89 S CA -1.042 57.093 58.200 -0.107 0.000 1.186 89 S CB 1.098 64.259 63.200 -0.065 0.000 1.069 89 S HN 0.427 nan 8.310 nan 0.000 0.473 90 P HA 0.182 nan 4.420 nan 0.000 0.271 90 P C 0.434 177.769 177.300 0.058 0.000 1.216 90 P CA -0.037 63.071 63.100 0.013 0.000 0.776 90 P CB 0.488 32.225 31.700 0.062 0.000 0.881 91 G N 2.395 111.231 108.800 0.059 0.000 2.483 91 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.248 91 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.248 91 G C 0.990 175.953 174.900 0.105 0.000 1.248 91 G CA -0.433 44.707 45.100 0.067 0.000 0.838 91 G HN 0.391 nan 8.290 nan 0.000 0.566 92 N N 1.151 119.911 118.700 0.100 0.000 2.149 92 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 92 N C 1.878 177.458 175.510 0.117 0.000 1.019 92 N CA 1.475 54.591 53.050 0.110 0.000 0.857 92 N CB -0.111 38.428 38.487 0.086 0.000 0.997 92 N HN 0.709 nan 8.380 nan 0.000 0.426 93 N N -0.139 118.627 118.700 0.110 0.000 2.501 93 N HA -0.036 4.704 4.740 -0.000 0.000 0.195 93 N C 0.705 176.318 175.510 0.171 0.000 1.213 93 N CA 0.695 53.823 53.050 0.131 0.000 0.864 93 N CB -0.621 37.929 38.487 0.105 0.000 0.999 93 N HN 0.248 nan 8.380 nan 0.000 0.454 94 T N -3.277 111.386 114.554 0.181 0.000 3.054 94 T HA 0.301 4.651 4.350 -0.000 0.000 0.255 94 T C 0.253 175.156 174.700 0.340 0.000 1.035 94 T CA -0.420 61.834 62.100 0.257 0.000 0.941 94 T CB -0.147 68.830 68.868 0.182 0.000 1.026 94 T HN 0.069 nan 8.240 nan 0.000 0.533 95 L N 2.449 123.800 121.223 0.214 0.000 2.295 95 L HA 0.496 4.836 4.340 -0.000 0.000 0.281 95 L C -2.704 174.166 176.870 -0.001 0.000 1.018 95 L CA -2.529 52.388 54.840 0.128 0.000 0.841 95 L CB 1.503 43.643 42.059 0.134 0.000 1.218 95 L HN -0.102 nan 8.230 nan 0.000 0.424 96 P HA 0.073 nan 4.420 nan 0.000 0.267 96 P C -0.392 176.831 177.300 -0.129 0.000 1.200 96 P CA 0.060 63.018 63.100 -0.237 0.000 0.772 96 P CB 0.770 32.141 31.700 -0.547 0.000 0.855 97 T N -1.391 113.143 114.554 -0.034 0.000 2.907 97 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 97 T C -0.910 173.841 174.700 0.085 0.000 1.066 97 T CA -0.937 61.209 62.100 0.077 0.000 1.012 97 T CB 0.554 69.523 68.868 0.168 0.000 1.184 97 T HN 0.165 nan 8.240 nan 0.000 0.522 98 W N 1.300 122.671 121.300 0.119 0.000 2.158 98 W HA 0.480 5.140 4.660 -0.000 0.000 0.339 98 W C 0.636 177.213 176.519 0.096 0.000 1.294 98 W CA 0.103 57.509 57.345 0.101 0.000 1.231 98 W CB 0.525 30.026 29.460 0.068 0.000 1.143 98 W HN 0.581 nan 8.180 nan 0.000 0.571 99 S N 3.296 119.212 115.700 0.360 0.000 2.578 99 S HA 0.742 5.212 4.470 -0.000 0.000 0.283 99 S C -0.372 174.384 174.600 0.260 0.000 1.195 99 S CA -0.759 57.596 58.200 0.258 0.000 1.050 99 S CB 0.965 64.298 63.200 0.222 0.000 1.012 99 S HN 0.371 nan 8.310 nan 0.000 0.511 100 M N 1.133 120.821 119.600 0.147 0.000 2.534 100 M HA 0.890 5.370 4.480 -0.000 0.000 0.280 100 M C -1.579 174.712 176.300 -0.014 0.000 1.217 100 M CA -0.799 54.544 55.300 0.071 0.000 0.893 100 M CB 1.220 33.852 32.600 0.052 0.000 1.730 100 M HN 0.533 nan 8.290 nan 0.000 0.483 101 A N 1.614 124.372 122.820 -0.103 0.000 2.515 101 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 101 A C -1.687 175.727 177.584 -0.283 0.000 1.059 101 A CA -0.821 51.106 52.037 -0.182 0.000 0.698 101 A CB 1.731 20.589 19.000 -0.236 0.000 1.289 101 A HN 0.990 nan 8.150 nan 0.000 0.404 102 K N 3.001 123.181 120.400 -0.366 0.000 2.339 102 K HA 0.648 4.968 4.320 -0.000 0.000 0.264 102 K C -1.465 174.875 176.600 -0.433 0.000 0.986 102 K CA -0.400 55.502 56.287 -0.642 0.000 0.866 102 K CB 0.607 32.645 32.500 -0.770 0.000 1.103 102 K HN 0.693 nan 8.250 nan 0.000 0.441 103 L N 3.242 124.220 121.223 -0.408 0.000 2.309 103 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 103 L C -0.003 176.708 176.870 -0.265 0.000 1.036 103 L CA -1.135 53.526 54.840 -0.299 0.000 0.806 103 L CB 1.566 43.455 42.059 -0.282 0.000 1.220 103 L HN 0.547 nan 8.230 nan 0.000 0.429 104 Q N 2.797 122.473 119.800 -0.206 0.000 2.279 104 Q HA 0.526 4.866 4.340 -0.000 0.000 0.256 104 Q C -0.788 175.109 176.000 -0.170 0.000 0.937 104 Q CA 0.048 55.756 55.803 -0.159 0.000 0.933 104 Q CB 1.327 29.996 28.738 -0.115 0.000 1.189 104 Q HN 0.406 nan 8.270 nan 0.000 0.417 105 L N 4.173 125.297 121.223 -0.165 0.000 2.358 105 L HA 0.612 4.952 4.340 -0.000 0.000 0.268 105 L C -1.916 174.925 176.870 -0.049 0.000 1.032 105 L CA -2.396 52.281 54.840 -0.270 0.000 0.805 105 L CB 0.754 42.457 42.059 -0.594 0.000 1.253 105 L HN 0.481 nan 8.230 nan 0.000 0.452 106 P HA 0.001 nan 4.420 nan 0.000 0.265 106 P C -0.293 177.206 177.300 0.332 0.000 1.187 106 P CA 0.226 63.449 63.100 0.205 0.000 0.766 106 P CB 0.377 32.261 31.700 0.307 0.000 0.820 107 M N 2.994 122.694 119.600 0.165 0.000 2.232 107 M HA 0.047 4.527 4.480 -0.000 0.000 0.321 107 M C 0.916 177.256 176.300 0.067 0.000 1.101 107 M CA 0.851 56.217 55.300 0.109 0.000 1.181 107 M CB 0.236 32.868 32.600 0.053 0.000 1.432 107 M HN 0.382 nan 8.290 nan 0.000 0.457 108 L N 0.625 121.845 121.223 -0.005 0.000 2.746 108 L HA 0.186 4.526 4.340 -0.000 0.000 0.230 108 L C 0.070 176.882 176.870 -0.097 0.000 1.034 108 L CA 0.080 54.853 54.840 -0.112 0.000 0.922 108 L CB 0.240 42.145 42.059 -0.256 0.000 1.496 108 L HN 0.594 nan 8.230 nan 0.000 0.498 109 N N 0.946 119.611 118.700 -0.057 0.000 2.446 109 N HA 0.137 4.877 4.740 -0.000 0.000 0.265 109 N C 0.206 175.710 175.510 -0.010 0.000 0.975 109 N CA -0.263 52.766 53.050 -0.035 0.000 0.928 109 N CB 2.309 40.780 38.487 -0.028 0.000 1.160 109 N HN 0.004 nan 8.380 nan 0.000 0.495 110 E N 0.888 121.086 120.200 -0.003 0.000 1.997 110 E HA -0.130 4.220 4.350 -0.000 0.000 0.201 110 E C -0.105 176.499 176.600 0.008 0.000 1.011 110 E CA 1.402 57.805 56.400 0.005 0.000 0.847 110 E CB -0.217 29.490 29.700 0.011 0.000 0.787 110 E HN 0.537 nan 8.360 nan 0.000 0.472 111 D N 0.072 120.480 120.400 0.014 0.000 2.339 111 D HA 0.076 4.716 4.640 -0.000 0.000 0.256 111 D C 0.782 177.091 176.300 0.015 0.000 1.214 111 D CA 0.124 54.133 54.000 0.015 0.000 0.877 111 D CB 0.578 41.391 40.800 0.020 0.000 1.111 111 D HN -0.007 nan 8.370 nan 0.000 0.478 112 L N 2.315 123.545 121.223 0.011 0.000 2.416 112 L HA -0.002 4.338 4.340 -0.000 0.000 0.216 112 L C 1.939 178.816 176.870 0.012 0.000 1.098 112 L CA 0.648 55.495 54.840 0.011 0.000 0.840 112 L CB 0.085 42.149 42.059 0.008 0.000 0.981 112 L HN 0.454 nan 8.230 nan 0.000 0.462 113 T N -3.850 110.711 114.554 0.011 0.000 3.272 113 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 113 T C 0.490 175.198 174.700 0.012 0.000 1.082 113 T CA -0.370 61.736 62.100 0.010 0.000 0.968 113 T CB -0.904 67.968 68.868 0.006 0.000 1.015 113 T HN 0.159 nan 8.240 nan 0.000 0.563 114 C N 2.205 121.516 119.300 0.019 0.000 2.514 114 C HA 0.273 4.733 4.460 -0.000 0.000 0.392 114 C C 1.999 177.004 174.990 0.025 0.000 1.294 114 C CA -0.427 58.605 59.018 0.022 0.000 1.957 114 C CB -0.269 27.492 27.740 0.036 0.000 2.541 114 C HN 0.770 nan 8.230 nan 0.000 0.569 115 D N 2.214 122.621 120.400 0.013 0.000 2.170 115 D HA -0.133 4.507 4.640 -0.000 0.000 0.193 115 D C 0.419 176.733 176.300 0.024 0.000 1.004 115 D CA 1.674 55.678 54.000 0.008 0.000 0.860 115 D CB 0.324 41.118 40.800 -0.010 0.000 0.931 115 D HN 0.691 nan 8.370 nan 0.000 0.448 116 T N 0.195 114.772 114.554 0.039 0.000 2.815 116 T HA 0.524 4.874 4.350 -0.000 0.000 0.289 116 T C -0.391 174.430 174.700 0.202 0.000 1.000 116 T CA -0.686 61.474 62.100 0.099 0.000 0.958 116 T CB 1.454 70.333 68.868 0.019 0.000 0.944 116 T HN -0.008 nan 8.240 nan 0.000 0.442 117 L N 2.097 123.433 121.223 0.187 0.000 2.299 117 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 117 L C 0.232 177.145 176.870 0.070 0.000 1.012 117 L CA -1.216 53.701 54.840 0.128 0.000 0.816 117 L CB 1.147 43.230 42.059 0.040 0.000 1.355 117 L HN 0.420 nan 8.230 nan 0.000 0.457 118 Q N 0.597 120.313 119.800 -0.141 0.000 2.306 118 Q HA 0.710 5.050 4.340 -0.000 0.000 0.265 118 Q C -1.276 174.546 176.000 -0.297 0.000 1.022 118 Q CA -0.538 55.043 55.803 -0.370 0.000 0.853 118 Q CB 2.947 31.299 28.738 -0.643 0.000 1.327 118 Q HN 0.464 nan 8.270 nan 0.000 0.449 119 M N 0.706 120.123 119.600 -0.305 0.000 2.550 119 M HA 0.396 4.876 4.480 -0.000 0.000 0.292 119 M C -1.764 174.406 176.300 -0.217 0.000 1.221 119 M CA -0.531 54.650 55.300 -0.197 0.000 0.873 119 M CB 2.261 34.825 32.600 -0.059 0.000 1.727 119 M HN 0.600 nan 8.290 nan 0.000 0.459 120 W N 1.978 123.239 121.300 -0.065 0.000 2.272 120 W HA 0.300 4.960 4.660 -0.000 0.000 0.318 120 W C 0.153 176.651 176.519 -0.035 0.000 1.255 120 W CA 0.017 57.327 57.345 -0.058 0.000 1.200 120 W CB 0.515 29.946 29.460 -0.049 0.000 1.170 120 W HN 0.435 nan 8.180 nan 0.000 0.549 121 E N 2.552 122.923 120.200 0.285 0.000 2.199 121 E HA 0.551 4.901 4.350 -0.000 0.000 0.265 121 E C -0.996 175.695 176.600 0.153 0.000 0.882 121 E CA -0.830 55.667 56.400 0.161 0.000 0.759 121 E CB 1.277 31.036 29.700 0.098 0.000 1.148 121 E HN 0.480 nan 8.360 nan 0.000 0.412 122 A N 4.159 127.046 122.820 0.112 0.000 2.347 122 A HA 0.286 4.606 4.320 -0.000 0.000 0.287 122 A C 0.618 178.256 177.584 0.091 0.000 1.199 122 A CA -0.422 51.668 52.037 0.088 0.000 0.851 122 A CB 0.834 19.883 19.000 0.081 0.000 1.118 122 A HN 0.546 nan 8.150 nan 0.000 0.525 123 V N 2.311 122.276 119.914 0.084 0.000 2.575 123 V HA 0.094 4.214 4.120 -0.000 0.000 0.242 123 V C 1.115 177.257 176.094 0.080 0.000 1.045 123 V CA 1.802 64.149 62.300 0.078 0.000 1.065 123 V CB -0.396 31.469 31.823 0.070 0.000 0.717 123 V HN 1.090 nan 8.190 nan 0.000 0.467 124 S N -1.700 114.046 115.700 0.077 0.000 2.611 124 S HA 0.685 5.155 4.470 -0.000 0.000 0.268 124 S C -1.417 173.229 174.600 0.076 0.000 1.156 124 S CA -0.477 57.770 58.200 0.078 0.000 0.817 124 S CB 2.216 65.448 63.200 0.054 0.000 1.122 124 S HN 0.206 nan 8.310 nan 0.000 0.466 125 V N 0.613 120.570 119.914 0.072 0.000 2.888 125 V HA 0.650 4.769 4.120 -0.000 0.000 0.309 125 V C -1.652 174.431 176.094 -0.019 0.000 1.114 125 V CA -0.620 61.712 62.300 0.054 0.000 0.940 125 V CB 2.006 33.916 31.823 0.146 0.000 1.021 125 V HN 0.980 nan 8.190 nan 0.000 0.426 126 K N 3.362 123.741 120.400 -0.034 0.000 2.265 126 K HA 0.607 4.927 4.320 -0.000 0.000 0.267 126 K C -0.745 175.775 176.600 -0.133 0.000 0.994 126 K CA -0.282 55.976 56.287 -0.047 0.000 0.860 126 K CB 1.773 34.303 32.500 0.050 0.000 1.099 126 K HN 0.772 nan 8.250 nan 0.000 0.448 127 T N 1.883 116.265 114.554 -0.286 0.000 2.906 127 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 127 T C -1.702 172.799 174.700 -0.332 0.000 1.061 127 T CA -0.600 61.197 62.100 -0.505 0.000 1.000 127 T CB 1.462 69.651 68.868 -1.132 0.000 1.103 127 T HN 0.690 nan 8.240 nan 0.000 0.486 128 E N 2.316 122.373 120.200 -0.239 0.000 2.335 128 E HA 0.532 4.882 4.350 -0.000 0.000 0.280 128 E C -1.729 174.789 176.600 -0.137 0.000 0.918 128 E CA -0.731 55.587 56.400 -0.137 0.000 0.765 128 E CB 1.990 31.670 29.700 -0.035 0.000 1.218 128 E HN 0.455 nan 8.360 nan 0.000 0.425 129 V N 4.048 123.878 119.914 -0.139 0.000 2.364 129 V HA 0.285 4.405 4.120 -0.000 0.000 0.272 129 V C -0.138 175.848 176.094 -0.180 0.000 1.036 129 V CA -0.516 61.709 62.300 -0.124 0.000 0.880 129 V CB 1.224 32.986 31.823 -0.103 0.000 0.991 129 V HN 0.461 nan 8.190 nan 0.000 0.460 130 V N 4.233 124.039 119.914 -0.179 0.000 2.472 130 V HA 0.797 4.917 4.120 -0.000 0.000 0.290 130 V C 1.055 176.985 176.094 -0.273 0.000 1.037 130 V CA 0.690 62.830 62.300 -0.267 0.000 0.908 130 V CB 1.058 32.754 31.823 -0.212 0.000 0.985 130 V HN 1.123 nan 8.190 nan 0.000 0.454 131 G N 3.288 111.875 108.800 -0.355 0.000 2.168 131 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.197 131 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.197 131 G C 1.041 175.789 174.900 -0.254 0.000 0.997 131 G CA 0.677 45.612 45.100 -0.275 0.000 0.658 131 G HN 1.067 nan 8.290 nan 0.000 0.513 132 S N -0.062 115.444 115.700 -0.323 0.000 2.400 132 S HA 0.075 4.545 4.470 -0.000 0.000 0.232 132 S C 2.482 177.012 174.600 -0.116 0.000 1.025 132 S CA 1.768 59.857 58.200 -0.186 0.000 0.993 132 S CB -0.674 62.449 63.200 -0.129 0.000 0.808 132 S HN 1.584 nan 8.310 nan 0.000 0.478 133 G N 1.865 110.574 108.800 -0.151 0.000 2.470 133 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 133 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 133 G C 1.656 176.534 174.900 -0.036 0.000 1.121 133 G CA 1.098 46.165 45.100 -0.055 0.000 0.766 133 G HN 0.817 nan 8.290 nan 0.000 0.553 134 S N 0.325 115.988 115.700 -0.062 0.000 2.474 134 S HA 0.081 4.551 4.470 -0.000 0.000 0.235 134 S C 2.112 176.713 174.600 0.001 0.000 0.997 134 S CA 0.429 58.614 58.200 -0.025 0.000 0.949 134 S CB -0.258 62.917 63.200 -0.041 0.000 0.766 134 S HN 0.296 nan 8.310 nan 0.000 0.517 135 L N 0.426 121.643 121.223 -0.010 0.000 2.551 135 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 135 L C 1.732 178.615 176.870 0.022 0.000 1.153 135 L CA 0.563 55.413 54.840 0.016 0.000 0.851 135 L CB -0.517 41.546 42.059 0.006 0.000 0.959 135 L HN 0.374 nan 8.230 nan 0.000 0.451 136 L N -0.498 120.737 121.223 0.019 0.000 2.599 136 L HA -0.016 4.324 4.340 -0.000 0.000 0.230 136 L C 0.702 177.584 176.870 0.020 0.000 1.141 136 L CA -0.019 54.837 54.840 0.027 0.000 0.877 136 L CB -0.323 41.758 42.059 0.037 0.000 1.009 136 L HN 0.142 nan 8.230 nan 0.000 0.447 137 D N 1.054 121.445 120.400 -0.015 0.000 2.344 137 D HA 0.087 4.727 4.640 -0.000 0.000 0.253 137 D C 0.566 176.744 176.300 -0.204 0.000 1.255 137 D CA -0.047 53.866 54.000 -0.146 0.000 0.894 137 D CB 1.247 41.934 40.800 -0.187 0.000 1.067 137 D HN 0.017 nan 8.370 nan 0.000 0.492 138 V N 2.090 121.911 119.914 -0.154 0.000 2.988 138 V HA 0.320 4.440 4.120 -0.000 0.000 0.356 138 V C 0.354 176.412 176.094 -0.061 0.000 1.380 138 V CA -0.116 62.134 62.300 -0.084 0.000 1.184 138 V CB -0.801 31.019 31.823 -0.004 0.000 1.204 138 V HN 0.573 nan 8.190 nan 0.000 0.530 139 H N -1.317 117.775 119.070 0.036 0.000 2.755 139 H HA 0.673 5.229 4.556 -0.000 0.000 0.273 139 H C 1.147 176.505 175.328 0.050 0.000 1.055 139 H CA 0.169 56.239 56.048 0.036 0.000 1.191 139 H CB -0.015 29.764 29.762 0.028 0.000 1.536 139 H HN 0.414 nan 8.280 nan 0.000 0.529 140 G N 0.191 108.919 108.800 -0.121 0.000 2.468 140 G HA2 0.034 3.994 3.960 -0.000 0.000 0.264 140 G HA3 0.034 3.994 3.960 -0.000 0.000 0.264 140 G C -0.458 174.530 174.900 0.146 0.000 1.460 140 G CA -0.440 44.671 45.100 0.018 0.000 1.060 140 G HN 0.337 nan 8.290 nan 0.000 0.543 141 F N 0.953 120.858 119.950 -0.075 0.000 2.772 141 F HA 0.377 4.904 4.527 -0.000 0.000 0.302 141 F C 0.715 176.470 175.800 -0.075 0.000 1.136 141 F CA -1.253 56.709 58.000 -0.064 0.000 1.322 141 F CB -0.387 38.573 39.000 -0.067 0.000 0.967 141 F HN 0.089 nan 8.300 nan 0.000 0.513 142 N N 1.084 119.731 118.700 -0.089 0.000 2.327 142 N HA 0.030 4.770 4.740 -0.000 0.000 0.257 142 N C -0.098 175.291 175.510 -0.202 0.000 1.281 142 N CA -0.373 52.595 53.050 -0.136 0.000 0.942 142 N CB 0.313 38.748 38.487 -0.088 0.000 1.199 142 N HN 0.120 nan 8.380 nan 0.000 0.532 143 K N 1.696 121.994 120.400 -0.169 0.000 2.504 143 K HA -0.004 4.316 4.320 -0.000 0.000 0.278 143 K C -2.165 174.357 176.600 -0.130 0.000 1.025 143 K CA -0.671 55.519 56.287 -0.162 0.000 1.093 143 K CB 0.149 32.577 32.500 -0.120 0.000 0.873 143 K HN 0.319 nan 8.250 nan 0.000 0.483 144 P HA 0.033 nan 4.420 nan 0.000 0.279 144 P C 0.248 177.513 177.300 -0.058 0.000 1.252 144 P CA -0.391 62.656 63.100 -0.090 0.000 0.811 144 P CB 1.197 32.840 31.700 -0.095 0.000 1.035 145 T N -3.230 111.302 114.554 -0.036 0.000 2.951 145 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 145 T C 0.583 175.270 174.700 -0.021 0.000 1.073 145 T CA 0.948 63.035 62.100 -0.022 0.000 1.134 145 T CB -0.667 68.195 68.868 -0.010 0.000 0.884 145 T HN 0.352 nan 8.240 nan 0.000 0.479 146 D N 2.279 122.664 120.400 -0.024 0.000 2.485 146 D HA 0.228 4.868 4.640 -0.000 0.000 0.229 146 D C 1.310 177.591 176.300 -0.032 0.000 1.101 146 D CA -0.179 53.808 54.000 -0.022 0.000 0.906 146 D CB 1.167 41.958 40.800 -0.015 0.000 1.019 146 D HN 0.308 nan 8.370 nan 0.000 0.516 147 T N -0.458 114.075 114.554 -0.034 0.000 3.055 147 T HA -0.050 4.300 4.350 -0.000 0.000 0.265 147 T C 1.897 176.576 174.700 -0.036 0.000 1.111 147 T CA 0.426 62.500 62.100 -0.044 0.000 1.118 147 T CB -0.081 68.760 68.868 -0.044 0.000 0.909 147 T HN 0.141 nan 8.240 nan 0.000 0.501 148 V N 2.863 122.761 119.914 -0.026 0.000 2.343 148 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 148 V C 2.033 178.114 176.094 -0.021 0.000 1.051 148 V CA 1.670 63.957 62.300 -0.021 0.000 1.036 148 V CB -0.492 31.323 31.823 -0.015 0.000 0.654 148 V HN 0.621 nan 8.190 nan 0.000 0.451 149 N N -1.553 117.135 118.700 -0.021 0.000 2.184 149 N HA 0.049 4.789 4.740 -0.000 0.000 0.206 149 N C 0.180 175.676 175.510 -0.023 0.000 1.151 149 N CA 0.652 53.691 53.050 -0.018 0.000 0.878 149 N CB 0.902 39.382 38.487 -0.011 0.000 1.014 149 N HN 0.457 nan 8.380 nan 0.000 0.512 150 T N 1.279 115.811 114.554 -0.036 0.000 3.782 150 T HA -0.133 4.217 4.350 -0.000 0.000 0.383 150 T C -0.035 174.645 174.700 -0.034 0.000 0.762 150 T CA 1.015 63.084 62.100 -0.052 0.000 2.005 150 T CB -0.867 67.967 68.868 -0.057 0.000 1.765 150 T HN 0.235 nan 8.240 nan 0.000 0.774 151 K N -0.675 119.709 120.400 -0.027 0.000 2.137 151 K HA 0.855 5.175 4.320 -0.000 0.000 0.251 151 K C 1.148 177.741 176.600 -0.012 0.000 1.048 151 K CA -0.122 56.158 56.287 -0.012 0.000 0.873 151 K CB 1.070 33.567 32.500 -0.005 0.000 1.442 151 K HN 0.601 nan 8.250 nan 0.000 0.467 152 G N 0.622 109.422 108.800 -0.001 0.000 2.596 152 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.258 152 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.258 152 G C -0.305 174.600 174.900 0.008 0.000 1.207 152 G CA 0.096 45.197 45.100 0.002 0.000 0.954 152 G HN 0.743 nan 8.290 nan 0.000 0.551 153 I N -2.264 118.308 120.570 0.003 0.000 3.145 153 I HA 0.800 4.970 4.170 -0.000 0.000 0.313 153 I C 0.276 176.388 176.117 -0.008 0.000 1.122 153 I CA -0.486 60.820 61.300 0.010 0.000 0.987 153 I CB 2.127 40.137 38.000 0.017 0.000 1.236 153 I HN 0.743 nan 8.210 nan 0.000 0.453 154 S N 1.594 117.289 115.700 -0.009 0.000 2.455 154 S HA 0.212 4.682 4.470 -0.000 0.000 0.278 154 S C 0.144 174.727 174.600 -0.028 0.000 1.216 154 S CA -0.258 57.922 58.200 -0.033 0.000 1.055 154 S CB -0.314 62.865 63.200 -0.034 0.000 0.939 154 S HN 0.655 nan 8.310 nan 0.000 0.494 155 T N 8.824 123.358 114.554 -0.033 0.000 2.866 155 T HA 0.142 4.492 4.350 -0.000 0.000 0.293 155 T C -1.997 172.708 174.700 0.008 0.000 1.005 155 T CA -0.434 61.658 62.100 -0.012 0.000 1.162 155 T CB 0.213 69.068 68.868 -0.021 0.000 0.968 155 T HN 0.593 nan 8.240 nan 0.000 0.530 156 P HA 0.193 nan 4.420 nan 0.000 0.274 156 P C -0.180 177.171 177.300 0.084 0.000 1.256 156 P CA -0.566 62.564 63.100 0.050 0.000 0.795 156 P CB 0.537 32.262 31.700 0.041 0.000 1.038 157 V N 1.474 121.461 119.914 0.122 0.000 2.617 157 V HA -0.013 4.107 4.120 -0.000 0.000 0.304 157 V C 0.874 177.026 176.094 0.097 0.000 1.040 157 V CA 1.156 63.546 62.300 0.149 0.000 1.149 157 V CB -0.909 31.002 31.823 0.147 0.000 0.914 157 V HN 0.586 nan 8.190 nan 0.000 0.487 158 E N 2.005 122.275 120.200 0.117 0.000 2.445 158 E HA 0.707 5.056 4.350 -0.000 0.000 0.279 158 E C 0.068 176.734 176.600 0.111 0.000 1.018 158 E CA -0.187 56.272 56.400 0.099 0.000 0.816 158 E CB 2.402 32.176 29.700 0.125 0.000 1.356 158 E HN 0.955 nan 8.360 nan 0.000 0.462 159 G N 0.387 109.229 108.800 0.070 0.000 2.337 159 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.197 159 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.197 159 G C -0.811 173.970 174.900 -0.198 0.000 1.238 159 G CA -0.526 44.596 45.100 0.035 0.000 1.119 159 G HN 0.408 nan 8.290 nan 0.000 0.514 160 S N 0.963 116.383 115.700 -0.468 0.000 2.533 160 S HA 0.512 4.982 4.470 -0.000 0.000 0.282 160 S C 0.188 174.639 174.600 -0.249 0.000 1.304 160 S CA 0.297 58.330 58.200 -0.278 0.000 1.063 160 S CB 0.970 64.146 63.200 -0.040 0.000 0.881 160 S HN 0.595 nan 8.310 nan 0.000 0.493 161 Q N 1.478 121.157 119.800 -0.201 0.000 2.394 161 Q HA 0.615 4.955 4.340 -0.000 0.000 0.273 161 Q C -1.495 174.454 176.000 -0.085 0.000 1.089 161 Q CA -0.681 55.031 55.803 -0.152 0.000 0.812 161 Q CB 2.488 31.192 28.738 -0.057 0.000 1.353 161 Q HN 0.765 nan 8.270 nan 0.000 0.438 162 Y N 1.293 121.340 120.300 -0.422 0.000 2.358 162 Y HA 0.325 4.875 4.550 -0.000 0.000 0.324 162 Y C -1.616 173.966 175.900 -0.529 0.000 1.123 162 Y CA -0.681 57.255 58.100 -0.274 0.000 1.067 162 Y CB 1.363 39.721 38.460 -0.170 0.000 1.230 162 Y HN 0.675 nan 8.280 nan 0.000 0.429 163 H N 5.738 124.670 119.070 -0.230 0.000 2.823 163 H HA 0.650 5.206 4.556 -0.000 0.000 0.332 163 H C -1.365 173.825 175.328 -0.231 0.000 0.980 163 H CA -0.665 55.278 56.048 -0.176 0.000 1.286 163 H CB 1.986 31.729 29.762 -0.032 0.000 1.541 163 H HN 0.442 nan 8.280 nan 0.000 0.521 164 V N 4.682 124.536 119.914 -0.099 0.000 2.808 164 V HA 0.432 4.552 4.120 -0.000 0.000 0.308 164 V C -0.725 175.569 176.094 0.333 0.000 1.099 164 V CA -1.039 61.277 62.300 0.027 0.000 0.920 164 V CB 2.083 33.818 31.823 -0.146 0.000 1.014 164 V HN 0.651 nan 8.190 nan 0.000 0.425 165 F N 1.620 121.759 119.950 0.315 0.000 2.613 165 F HA 1.035 5.562 4.527 -0.000 0.000 0.310 165 F C -0.454 175.650 175.800 0.506 0.000 1.085 165 F CA -1.013 57.232 58.000 0.409 0.000 0.945 165 F CB 1.831 40.986 39.000 0.259 0.000 1.298 165 F HN 0.763 nan 8.300 nan 0.000 0.455 166 A N 1.699 124.858 122.820 0.565 0.000 2.549 166 A HA 0.835 5.155 4.320 -0.000 0.000 0.297 166 A C -2.122 175.718 177.584 0.426 0.000 1.061 166 A CA -0.886 51.364 52.037 0.356 0.000 0.690 166 A CB 1.904 21.022 19.000 0.196 0.000 1.287 166 A HN 1.042 nan 8.150 nan 0.000 0.402 167 V N 0.978 121.092 119.914 0.333 0.000 2.569 167 V HA 0.815 4.935 4.120 -0.000 0.000 0.301 167 V C 0.418 176.605 176.094 0.155 0.000 1.044 167 V CA 0.333 62.784 62.300 0.251 0.000 0.874 167 V CB 1.635 33.649 31.823 0.317 0.000 1.002 167 V HN 1.608 nan 8.190 nan 0.000 0.424 168 G N 2.215 111.085 108.800 0.116 0.000 2.682 168 G HA2 0.560 4.520 3.960 -0.000 0.000 0.290 168 G HA3 0.560 4.520 3.960 -0.000 0.000 0.290 168 G C 0.410 175.379 174.900 0.114 0.000 1.425 168 G CA 0.078 45.224 45.100 0.077 0.000 0.807 168 G HN 0.880 nan 8.290 nan 0.000 0.482 169 G N -1.101 107.745 108.800 0.077 0.000 3.042 169 G HA2 0.458 4.418 3.960 -0.000 0.000 0.212 169 G HA3 0.458 4.418 3.960 -0.000 0.000 0.212 169 G C 0.355 175.323 174.900 0.113 0.000 1.166 169 G CA 0.664 45.833 45.100 0.115 0.000 0.767 169 G HN 0.842 nan 8.290 nan 0.000 0.546 170 E N -0.659 119.491 120.200 -0.082 0.000 2.454 170 E HA 0.365 4.715 4.350 -0.000 0.000 0.279 170 E C -3.261 172.703 176.600 -1.060 0.000 1.029 170 E CA -2.368 53.730 56.400 -0.502 0.000 0.831 170 E CB 0.779 30.305 29.700 -0.291 0.000 1.405 170 E HN -0.171 nan 8.360 nan 0.000 0.463 171 P HA 0.008 nan 4.420 nan 0.000 0.267 171 P C -0.333 176.627 177.300 -0.568 0.000 1.200 171 P CA -0.407 62.075 63.100 -1.029 0.000 0.772 171 P CB 0.251 31.514 31.700 -0.728 0.000 0.855 172 L N 3.335 124.276 121.223 -0.470 0.000 2.499 172 L HA 0.092 4.432 4.340 -0.000 0.000 0.273 172 L C -0.042 176.553 176.870 -0.459 0.000 1.195 172 L CA 0.632 55.224 54.840 -0.413 0.000 0.882 172 L CB -0.458 41.308 42.059 -0.489 0.000 1.133 172 L HN 0.256 nan 8.230 nan 0.000 0.483 173 D N 6.111 126.306 120.400 -0.341 0.000 2.308 173 D HA 0.310 4.950 4.640 -0.000 0.000 0.251 173 D C -0.378 175.733 176.300 -0.315 0.000 1.127 173 D CA 0.192 54.013 54.000 -0.299 0.000 0.876 173 D CB 1.131 41.824 40.800 -0.179 0.000 1.176 173 D HN 0.451 nan 8.370 nan 0.000 0.446 174 L N 1.820 122.853 121.223 -0.316 0.000 2.334 174 L HA 0.357 4.697 4.340 -0.000 0.000 0.276 174 L C -0.005 176.917 176.870 0.087 0.000 1.014 174 L CA -0.924 53.807 54.840 -0.181 0.000 0.815 174 L CB 1.630 43.477 42.059 -0.354 0.000 1.268 174 L HN 0.168 nan 8.230 nan 0.000 0.428 175 Q N 1.464 121.394 119.800 0.216 0.000 2.331 175 Q HA 0.574 4.914 4.340 -0.000 0.000 0.267 175 Q C -0.430 175.768 176.000 0.330 0.000 1.006 175 Q CA -0.363 55.594 55.803 0.257 0.000 0.818 175 Q CB 2.091 30.927 28.738 0.165 0.000 1.276 175 Q HN 0.692 nan 8.270 nan 0.000 0.450 176 G N 3.043 111.973 108.800 0.218 0.000 2.444 176 G HA2 0.583 4.543 3.960 -0.000 0.000 0.268 176 G HA3 0.583 4.543 3.960 -0.000 0.000 0.268 176 G C -1.351 173.511 174.900 -0.064 0.000 1.203 176 G CA -0.476 44.447 45.100 -0.295 0.000 0.835 176 G HN 0.761 nan 8.290 nan 0.000 0.543 177 L N 1.874 123.082 121.223 -0.026 0.000 2.705 177 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 177 L C -0.662 176.262 176.870 0.090 0.000 0.921 177 L CA -0.869 54.014 54.840 0.072 0.000 0.948 177 L CB 1.800 43.913 42.059 0.090 0.000 1.427 177 L HN 0.653 nan 8.230 nan 0.000 0.432 178 V N 0.220 120.138 119.914 0.007 0.000 3.113 178 V HA 0.582 4.702 4.120 -0.000 0.000 0.316 178 V C 0.768 176.871 176.094 0.016 0.000 1.125 178 V CA -0.001 62.312 62.300 0.023 0.000 1.026 178 V CB 1.391 33.237 31.823 0.039 0.000 1.080 178 V HN 0.728 nan 8.190 nan 0.000 0.444 179 T N 0.544 115.115 114.554 0.027 0.000 2.777 179 T HA -0.010 4.340 4.350 -0.000 0.000 0.266 179 T C 0.288 174.989 174.700 0.001 0.000 1.040 179 T CA 2.247 64.352 62.100 0.009 0.000 1.141 179 T CB -0.260 68.620 68.868 0.020 0.000 0.868 179 T HN 0.915 nan 8.240 nan 0.000 0.444 180 D N -0.762 119.641 120.400 0.005 0.000 2.736 180 D HA 0.511 5.151 4.640 -0.000 0.000 0.243 180 D C 0.255 176.550 176.300 -0.009 0.000 1.304 180 D CA -0.419 53.572 54.000 -0.015 0.000 0.934 180 D CB 1.440 42.217 40.800 -0.038 0.000 1.382 180 D HN 0.056 nan 8.370 nan 0.000 0.571 181 A N 3.871 126.687 122.820 -0.007 0.000 2.216 181 A HA -0.062 4.258 4.320 -0.000 0.000 0.214 181 A C 1.689 179.264 177.584 -0.014 0.000 1.160 181 A CA 0.823 52.860 52.037 0.000 0.000 0.725 181 A CB -0.090 18.908 19.000 -0.003 0.000 0.784 181 A HN 0.560 nan 8.150 nan 0.000 0.472 182 R N -0.789 119.688 120.500 -0.039 0.000 2.312 182 R HA 0.069 4.409 4.340 -0.000 0.000 0.205 182 R C -0.075 176.163 176.300 -0.104 0.000 0.904 182 R CA 0.145 56.212 56.100 -0.055 0.000 1.052 182 R CB 0.004 30.274 30.300 -0.050 0.000 1.014 182 R HN 0.301 nan 8.270 nan 0.000 0.503 183 T N 2.183 116.640 114.554 -0.163 0.000 2.934 183 T HA 0.002 4.352 4.350 -0.000 0.000 0.306 183 T C 0.251 174.730 174.700 -0.368 0.000 1.042 183 T CA 0.607 62.499 62.100 -0.345 0.000 1.145 183 T CB 0.601 69.097 68.868 -0.620 0.000 0.982 183 T HN 0.056 nan 8.240 nan 0.000 0.544 184 K N 3.636 123.838 120.400 -0.330 0.000 2.265 184 K HA 0.195 4.515 4.320 -0.000 0.000 0.242 184 K C -0.718 175.769 176.600 -0.190 0.000 1.137 184 K CA -0.308 55.865 56.287 -0.190 0.000 1.082 184 K CB 0.111 32.546 32.500 -0.108 0.000 1.731 184 K HN 0.511 nan 8.250 nan 0.000 0.392 185 Y N 1.594 121.888 120.300 -0.009 0.000 2.397 185 Y HA -0.005 4.545 4.550 -0.000 0.000 0.335 185 Y C 1.072 176.974 175.900 0.003 0.000 1.213 185 Y CA -0.258 57.842 58.100 -0.001 0.000 1.391 185 Y CB 0.426 38.883 38.460 -0.005 0.000 1.293 185 Y HN 0.125 nan 8.280 nan 0.000 0.557 186 K N 2.433 122.936 120.400 0.171 0.000 2.469 186 K HA -0.074 4.246 4.320 -0.000 0.000 0.274 186 K C 0.743 177.400 176.600 0.094 0.000 0.983 186 K CA 0.251 56.597 56.287 0.098 0.000 0.974 186 K CB 0.412 32.961 32.500 0.081 0.000 0.913 186 K HN 0.804 nan 8.250 nan 0.000 0.493 187 E N 1.341 121.578 120.200 0.061 0.000 2.216 187 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 187 E C -0.223 176.395 176.600 0.031 0.000 0.988 187 E CA 0.806 57.234 56.400 0.047 0.000 0.834 187 E CB 0.353 30.074 29.700 0.036 0.000 0.772 187 E HN 0.496 nan 8.360 nan 0.000 0.479 188 E N -0.829 119.389 120.200 0.029 0.000 2.207 188 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 188 E C 0.228 176.840 176.600 0.019 0.000 0.927 188 E CA -0.109 56.302 56.400 0.017 0.000 0.799 188 E CB 1.859 31.568 29.700 0.016 0.000 1.172 188 E HN 0.160 nan 8.360 nan 0.000 0.404 189 G N 0.685 109.488 108.800 0.005 0.000 2.195 189 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.246 189 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.246 189 G C 0.063 174.962 174.900 -0.003 0.000 0.984 189 G CA 0.211 45.316 45.100 0.009 0.000 0.633 189 G HN 0.614 nan 8.290 nan 0.000 0.525 190 V N -2.554 117.347 119.914 -0.023 0.000 3.087 190 V HA 0.831 4.951 4.120 -0.000 0.000 0.306 190 V C -0.058 175.968 176.094 -0.114 0.000 1.187 190 V CA -1.233 61.034 62.300 -0.056 0.000 0.999 190 V CB 2.108 33.921 31.823 -0.016 0.000 1.049 190 V HN 0.608 nan 8.190 nan 0.000 0.431 191 V N 3.022 122.787 119.914 -0.248 0.000 2.350 191 V HA 0.669 4.789 4.120 -0.000 0.000 0.276 191 V C 0.703 176.838 176.094 0.069 0.000 1.028 191 V CA 0.549 62.670 62.300 -0.298 0.000 0.860 191 V CB 1.012 32.258 31.823 -0.963 0.000 0.990 191 V HN 1.255 nan 8.190 nan 0.000 0.453 192 T N 1.622 116.255 114.554 0.132 0.000 2.883 192 T HA 0.591 4.941 4.350 -0.000 0.000 0.284 192 T C 1.160 176.019 174.700 0.265 0.000 1.041 192 T CA -0.722 61.444 62.100 0.111 0.000 1.007 192 T CB 1.399 70.177 68.868 -0.150 0.000 1.220 192 T HN 0.175 nan 8.240 nan 0.000 0.552 193 I N 0.463 121.026 120.570 -0.012 0.000 2.264 193 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 193 I C 2.773 178.966 176.117 0.126 0.000 1.111 193 I CA 1.487 62.829 61.300 0.070 0.000 1.382 193 I CB -0.305 37.613 38.000 -0.138 0.000 1.060 193 I HN 0.752 nan 8.210 nan 0.000 0.418 194 K N 0.587 121.036 120.400 0.081 0.000 2.148 194 K HA -0.154 4.166 4.320 -0.000 0.000 0.204 194 K C 1.968 178.615 176.600 0.079 0.000 1.050 194 K CA 1.644 57.976 56.287 0.075 0.000 0.942 194 K CB -0.021 32.520 32.500 0.068 0.000 0.724 194 K HN 0.228 nan 8.250 nan 0.000 0.446 195 T N 1.642 116.249 114.554 0.089 0.000 2.759 195 T HA -0.112 4.238 4.350 -0.000 0.000 0.269 195 T C 1.671 176.413 174.700 0.070 0.000 1.042 195 T CA 1.116 63.252 62.100 0.060 0.000 1.140 195 T CB -0.003 68.885 68.868 0.034 0.000 0.864 195 T HN 0.141 nan 8.240 nan 0.000 0.455 196 I N 1.860 122.505 120.570 0.125 0.000 2.339 196 I HA -0.039 4.131 4.170 -0.000 0.000 0.245 196 I C 2.903 179.071 176.117 0.085 0.000 1.096 196 I CA 1.574 62.941 61.300 0.112 0.000 1.408 196 I CB -1.750 36.365 38.000 0.192 0.000 1.092 196 I HN 0.387 nan 8.210 nan 0.000 0.423 197 T N -2.309 112.302 114.554 0.094 0.000 3.043 197 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 197 T C 1.068 175.796 174.700 0.047 0.000 1.094 197 T CA 0.332 62.472 62.100 0.066 0.000 1.127 197 T CB 0.178 69.085 68.868 0.064 0.000 0.905 197 T HN 0.102 nan 8.240 nan 0.000 0.490 198 K N 0.016 120.443 120.400 0.046 0.000 3.512 198 K HA -0.099 4.221 4.320 -0.000 0.000 0.309 198 K C -0.231 176.387 176.600 0.031 0.000 1.350 198 K CA 1.101 57.409 56.287 0.034 0.000 0.960 198 K CB -1.589 30.927 32.500 0.026 0.000 1.290 198 K HN 0.542 nan 8.250 nan 0.000 0.454 199 K N 0.562 120.983 120.400 0.035 0.000 2.433 199 K HA 0.346 4.666 4.320 -0.000 0.000 0.252 199 K C -0.416 176.203 176.600 0.032 0.000 1.015 199 K CA -0.971 55.333 56.287 0.029 0.000 0.860 199 K CB 1.404 33.919 32.500 0.025 0.000 1.359 199 K HN -0.185 nan 8.250 nan 0.000 0.452 200 D N 1.310 121.725 120.400 0.025 0.000 2.362 200 D HA 0.141 4.781 4.640 -0.000 0.000 0.242 200 D C 0.475 176.789 176.300 0.024 0.000 1.132 200 D CA 0.245 54.261 54.000 0.026 0.000 0.907 200 D CB 0.633 41.443 40.800 0.017 0.000 1.195 200 D HN 0.219 nan 8.370 nan 0.000 0.429 201 M N 0.728 120.343 119.600 0.025 0.000 2.240 201 M HA 0.089 4.569 4.480 -0.000 0.000 0.317 201 M C 0.232 176.537 176.300 0.009 0.000 1.087 201 M CA -0.063 55.246 55.300 0.016 0.000 1.176 201 M CB 0.732 33.343 32.600 0.019 0.000 1.439 201 M HN 0.164 nan 8.290 nan 0.000 0.452 202 V N -0.132 119.786 119.914 0.005 0.000 3.103 202 V HA 0.408 4.528 4.120 -0.000 0.000 0.318 202 V C 0.709 176.803 176.094 -0.001 0.000 1.114 202 V CA -0.838 61.464 62.300 0.003 0.000 1.020 202 V CB 1.435 33.262 31.823 0.006 0.000 1.085 202 V HN 0.951 nan 8.190 nan 0.000 0.446 203 N N 0.862 119.560 118.700 -0.002 0.000 2.272 203 N HA -0.216 4.524 4.740 -0.000 0.000 0.185 203 N C 1.243 176.751 175.510 -0.004 0.000 1.014 203 N CA 1.882 54.929 53.050 -0.004 0.000 0.870 203 N CB -0.562 37.923 38.487 -0.005 0.000 0.975 203 N HN 0.837 nan 8.380 nan 0.000 0.433 204 K N 0.064 120.463 120.400 -0.002 0.000 2.360 204 K HA -0.055 4.265 4.320 -0.000 0.000 0.201 204 K C 0.579 177.177 176.600 -0.003 0.000 1.046 204 K CA 1.020 57.307 56.287 -0.001 0.000 0.945 204 K CB 0.061 32.563 32.500 0.003 0.000 0.750 204 K HN 0.213 nan 8.250 nan 0.000 0.464 205 D N 0.574 120.970 120.400 -0.007 0.000 2.371 205 D HA -0.098 4.542 4.640 -0.000 0.000 0.221 205 D C 1.155 177.445 176.300 -0.018 0.000 0.986 205 D CA 0.864 54.853 54.000 -0.017 0.000 0.899 205 D CB 0.240 41.023 40.800 -0.027 0.000 0.902 205 D HN 0.324 nan 8.370 nan 0.000 0.530 206 Q N 0.029 119.821 119.800 -0.012 0.000 2.425 206 Q HA 0.057 4.397 4.340 -0.000 0.000 0.204 206 Q C 1.117 177.106 176.000 -0.018 0.000 0.933 206 Q CA 0.158 55.953 55.803 -0.014 0.000 0.939 206 Q CB 0.912 29.642 28.738 -0.012 0.000 1.044 206 Q HN 0.224 nan 8.270 nan 0.000 0.513 207 V N -3.430 116.476 119.914 -0.014 0.000 3.998 207 V HA 0.425 4.545 4.120 -0.000 0.000 0.297 207 V C -0.497 175.594 176.094 -0.006 0.000 1.378 207 V CA -1.208 61.083 62.300 -0.015 0.000 0.949 207 V CB 0.568 32.384 31.823 -0.010 0.000 1.258 207 V HN -0.005 nan 8.190 nan 0.000 0.471 208 L N 2.696 123.919 121.223 -0.001 0.000 2.261 208 L HA 0.530 4.870 4.340 -0.000 0.000 0.289 208 L C -0.449 176.430 176.870 0.015 0.000 1.059 208 L CA 0.121 54.968 54.840 0.012 0.000 0.816 208 L CB 0.237 42.304 42.059 0.013 0.000 1.191 208 L HN 0.837 nan 8.230 nan 0.000 0.431 209 N N 6.310 125.023 118.700 0.021 0.000 2.518 209 N HA 0.393 5.133 4.740 -0.000 0.000 0.254 209 N C -2.129 173.402 175.510 0.036 0.000 0.979 209 N CA -2.319 50.744 53.050 0.022 0.000 0.930 209 N CB 1.800 40.297 38.487 0.017 0.000 1.152 209 N HN 0.201 nan 8.380 nan 0.000 0.505 210 P HA -0.034 nan 4.420 nan 0.000 0.223 210 P C 1.207 178.534 177.300 0.046 0.000 1.144 210 P CA 0.919 64.041 63.100 0.038 0.000 0.783 210 P CB 0.390 32.106 31.700 0.026 0.000 0.771 211 I N -1.495 119.101 120.570 0.044 0.000 2.439 211 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 211 I C 0.585 176.751 176.117 0.082 0.000 1.139 211 I CA 0.918 62.249 61.300 0.051 0.000 1.438 211 I CB -0.355 37.669 38.000 0.041 0.000 1.085 211 I HN -0.169 nan 8.210 nan 0.000 0.427 212 S N 3.055 118.812 115.700 0.095 0.000 3.869 212 S HA 0.239 4.709 4.470 -0.000 0.000 0.241 212 S C -0.076 174.695 174.600 0.285 0.000 1.363 212 S CA -0.159 58.137 58.200 0.159 0.000 0.894 212 S CB -0.421 62.816 63.200 0.063 0.000 1.519 212 S HN 0.203 nan 8.310 nan 0.000 0.470 213 K N 1.394 121.949 120.400 0.258 0.000 2.328 213 K HA 0.875 5.195 4.320 -0.000 0.000 0.246 213 K C -0.431 176.201 176.600 0.053 0.000 0.955 213 K CA -0.761 55.643 56.287 0.196 0.000 0.817 213 K CB 2.220 34.760 32.500 0.066 0.000 1.208 213 K HN 0.429 nan 8.250 nan 0.000 0.432 214 A N 1.579 124.277 122.820 -0.203 0.000 2.557 214 A HA 0.638 4.958 4.320 -0.000 0.000 0.292 214 A C -1.673 175.619 177.584 -0.486 0.000 1.139 214 A CA -0.811 50.965 52.037 -0.434 0.000 0.665 214 A CB 1.412 19.848 19.000 -0.940 0.000 1.285 214 A HN 0.585 nan 8.150 nan 0.000 0.433 215 K N -0.141 119.940 120.400 -0.532 0.000 2.371 215 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 215 K C -1.403 174.688 176.600 -0.848 0.000 0.934 215 K CA -0.777 55.172 56.287 -0.563 0.000 0.798 215 K CB 2.221 34.491 32.500 -0.382 0.000 1.204 215 K HN 0.457 nan 8.250 nan 0.000 0.427 216 L N 4.632 125.322 121.223 -0.889 0.000 2.404 216 L HA 0.129 4.469 4.340 -0.000 0.000 0.277 216 L C -0.232 176.315 176.870 -0.537 0.000 1.184 216 L CA 0.467 54.699 54.840 -1.013 0.000 1.013 216 L CB -0.375 41.145 42.059 -0.898 0.000 1.318 216 L HN 0.647 nan 8.230 nan 0.000 0.435 217 D N 1.675 121.837 120.400 -0.397 0.000 2.469 217 D HA 0.147 4.787 4.640 -0.000 0.000 0.215 217 D C -0.153 176.173 176.300 0.043 0.000 1.154 217 D CA -0.063 53.880 54.000 -0.096 0.000 0.832 217 D CB 0.194 40.949 40.800 -0.076 0.000 1.008 217 D HN 0.354 nan 8.370 nan 0.000 0.506 218 K N 0.021 120.490 120.400 0.114 0.000 2.498 218 K HA 0.326 4.646 4.320 -0.000 0.000 0.254 218 K C -1.710 174.997 176.600 0.178 0.000 0.933 218 K CA -0.812 55.573 56.287 0.163 0.000 0.806 218 K CB 2.503 35.129 32.500 0.209 0.000 1.301 218 K HN -0.141 nan 8.250 nan 0.000 0.432 219 D N 0.398 120.873 120.400 0.126 0.000 2.302 219 D HA 0.324 4.964 4.640 -0.000 0.000 0.248 219 D C 0.695 177.091 176.300 0.159 0.000 1.094 219 D CA 0.832 54.916 54.000 0.140 0.000 0.897 219 D CB 0.856 41.711 40.800 0.092 0.000 1.200 219 D HN 0.650 nan 8.370 nan 0.000 0.429 220 G N 3.578 112.494 108.800 0.194 0.000 2.249 220 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.273 220 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.273 220 G C 0.627 175.613 174.900 0.144 0.000 1.036 220 G CA 0.649 45.850 45.100 0.169 0.000 0.824 220 G HN 0.436 nan 8.290 nan 0.000 0.504 221 M N -2.190 117.517 119.600 0.178 0.000 2.180 221 M HA 0.261 4.741 4.480 -0.000 0.000 0.289 221 M C 0.148 176.422 176.300 -0.043 0.000 1.089 221 M CA 0.254 55.573 55.300 0.032 0.000 1.120 221 M CB 0.433 32.985 32.600 -0.079 0.000 1.864 221 M HN 0.204 nan 8.290 nan 0.000 0.636 222 Y N 2.554 122.936 120.300 0.136 0.000 2.454 222 Y HA 0.350 4.900 4.550 -0.000 0.000 0.345 222 Y C -2.083 174.066 175.900 0.415 0.000 0.970 222 Y CA -2.201 56.050 58.100 0.252 0.000 1.204 222 Y CB 0.258 38.729 38.460 0.019 0.000 1.122 222 Y HN -0.003 nan 8.280 nan 0.000 0.514 223 P HA -0.067 nan 4.420 nan 0.000 0.267 223 P C 0.869 178.272 177.300 0.172 0.000 1.205 223 P CA 0.047 63.248 63.100 0.167 0.000 0.765 223 P CB 0.972 32.648 31.700 -0.040 0.000 0.828 224 V N 1.913 121.806 119.914 -0.035 0.000 3.141 224 V HA -0.171 3.949 4.120 -0.000 0.000 0.265 224 V C 1.376 177.358 176.094 -0.186 0.000 1.126 224 V CA 1.686 63.889 62.300 -0.161 0.000 1.141 224 V CB -1.465 30.095 31.823 -0.439 0.000 0.743 224 V HN 0.595 nan 8.190 nan 0.000 0.492 225 E N 0.252 120.354 120.200 -0.162 0.000 2.502 225 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 225 E C 1.675 178.205 176.600 -0.116 0.000 1.062 225 E CA 0.863 57.205 56.400 -0.097 0.000 0.867 225 E CB -0.053 29.642 29.700 -0.010 0.000 0.888 225 E HN 0.672 nan 8.360 nan 0.000 0.510 226 I N -1.202 119.185 120.570 -0.304 0.000 3.812 226 I HA 0.172 4.342 4.170 -0.000 0.000 0.292 226 I C 0.212 175.792 176.117 -0.895 0.000 1.206 226 I CA -0.256 60.682 61.300 -0.604 0.000 1.370 226 I CB 0.372 37.785 38.000 -0.978 0.000 1.328 226 I HN 0.044 nan 8.210 nan 0.000 0.453 227 W N 2.709 123.769 121.300 -0.399 0.000 2.376 227 W HA 0.443 5.103 4.660 -0.000 0.000 0.312 227 W C -0.201 176.102 176.519 -0.360 0.000 1.060 227 W CA -0.472 56.678 57.345 -0.325 0.000 1.221 227 W CB 0.719 30.187 29.460 0.012 0.000 1.281 227 W HN -0.038 nan 8.180 nan 0.000 0.456 228 H N 2.006 121.308 119.070 0.387 0.000 2.731 228 H HA 0.358 4.914 4.556 -0.000 0.000 0.368 228 H C -2.352 173.004 175.328 0.048 0.000 1.168 228 H CA -2.640 53.574 56.048 0.275 0.000 1.181 228 H CB 1.285 31.139 29.762 0.152 0.000 1.743 228 H HN -0.037 nan 8.280 nan 0.000 0.547 229 P HA -0.092 nan 4.420 nan 0.000 0.264 229 P C 0.016 177.159 177.300 -0.262 0.000 1.193 229 P CA 0.314 63.110 63.100 -0.507 0.000 0.763 229 P CB 0.484 31.324 31.700 -1.434 0.000 0.810 230 D N 5.108 125.406 120.400 -0.169 0.000 2.339 230 D HA 0.097 4.737 4.640 -0.000 0.000 0.241 230 D C -1.453 174.882 176.300 0.057 0.000 1.183 230 D CA -2.349 51.638 54.000 -0.022 0.000 0.859 230 D CB 0.659 41.444 40.800 -0.026 0.000 1.067 230 D HN 0.190 nan 8.370 nan 0.000 0.484 231 P HA 0.003 nan 4.420 nan 0.000 0.229 231 P C 0.723 178.068 177.300 0.075 0.000 1.160 231 P CA 0.317 63.513 63.100 0.160 0.000 0.777 231 P CB 0.273 32.055 31.700 0.137 0.000 0.814 232 A N -0.886 121.963 122.820 0.048 0.000 2.208 232 A HA 0.043 4.363 4.320 -0.000 0.000 0.209 232 A C 1.494 179.084 177.584 0.011 0.000 1.161 232 A CA 0.793 52.844 52.037 0.024 0.000 0.782 232 A CB -0.382 18.629 19.000 0.019 0.000 0.816 232 A HN 0.159 nan 8.150 nan 0.000 0.477 233 K N -2.047 118.361 120.400 0.013 0.000 2.015 233 K HA 0.285 4.605 4.320 -0.000 0.000 0.300 233 K C -0.455 176.144 176.600 -0.001 0.000 0.949 233 K CA -0.702 55.579 56.287 -0.010 0.000 0.836 233 K CB 0.253 32.731 32.500 -0.036 0.000 3.402 233 K HN 0.053 nan 8.250 nan 0.000 1.179 234 N N 1.978 120.664 118.700 -0.023 0.000 2.710 234 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 234 N C 0.306 175.802 175.510 -0.023 0.000 1.059 234 N CA 0.857 53.902 53.050 -0.009 0.000 0.720 234 N CB -0.622 37.928 38.487 0.104 0.000 0.983 234 N HN 0.445 nan 8.380 nan 0.000 0.544 235 E N 0.518 120.697 120.200 -0.034 0.000 2.204 235 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 235 E C 1.110 177.690 176.600 -0.035 0.000 0.990 235 E CA 1.095 57.474 56.400 -0.035 0.000 0.821 235 E CB -0.007 29.674 29.700 -0.030 0.000 0.750 235 E HN 0.391 nan 8.360 nan 0.000 0.477 236 N N -0.674 118.004 118.700 -0.036 0.000 2.338 236 N HA 0.111 4.851 4.740 -0.000 0.000 0.251 236 N C -1.485 174.014 175.510 -0.019 0.000 1.199 236 N CA 0.019 53.054 53.050 -0.024 0.000 0.879 236 N CB 0.710 39.182 38.487 -0.026 0.000 1.159 236 N HN -0.141 nan 8.380 nan 0.000 0.514 237 T N -0.004 114.534 114.554 -0.026 0.000 2.916 237 T HA 0.476 4.826 4.350 -0.000 0.000 0.305 237 T C -1.144 173.527 174.700 -0.049 0.000 1.119 237 T CA -0.682 61.413 62.100 -0.007 0.000 1.008 237 T CB 1.563 70.426 68.868 -0.008 0.000 1.129 237 T HN -0.126 nan 8.240 nan 0.000 0.480 238 R N 2.273 122.745 120.500 -0.046 0.000 2.387 238 R HA 0.540 4.880 4.340 -0.000 0.000 0.314 238 R C -1.059 175.038 176.300 -0.339 0.000 0.958 238 R CA -0.848 55.099 56.100 -0.255 0.000 0.846 238 R CB 0.509 30.770 30.300 -0.064 0.000 1.147 238 R HN 0.815 nan 8.270 nan 0.000 0.447 239 Y N -0.182 119.725 120.300 -0.654 0.000 2.536 239 Y HA 0.820 5.370 4.550 -0.000 0.000 0.347 239 Y C -1.089 174.200 175.900 -1.017 0.000 1.000 239 Y CA -1.566 56.174 58.100 -0.600 0.000 1.051 239 Y CB 1.614 39.922 38.460 -0.253 0.000 1.259 239 Y HN 0.333 nan 8.280 nan 0.000 0.468 240 F N 1.376 121.196 119.950 -0.218 0.000 2.585 240 F HA 0.765 5.292 4.527 -0.000 0.000 0.319 240 F C 0.175 175.928 175.800 -0.079 0.000 1.165 240 F CA -0.955 56.915 58.000 -0.216 0.000 0.949 240 F CB 2.358 41.083 39.000 -0.459 0.000 1.218 240 F HN 0.942 nan 8.300 nan 0.000 0.453 241 G N 1.890 110.798 108.800 0.179 0.000 2.642 241 G HA2 0.668 4.628 3.960 -0.000 0.000 0.293 241 G HA3 0.668 4.628 3.960 -0.000 0.000 0.293 241 G C -2.012 172.954 174.900 0.111 0.000 1.341 241 G CA -1.118 44.035 45.100 0.089 0.000 0.916 241 G HN 0.773 nan 8.290 nan 0.000 0.474 242 N N -1.568 117.178 118.700 0.076 0.000 2.367 242 N HA 0.530 5.270 4.740 -0.000 0.000 0.278 242 N C -1.744 173.904 175.510 0.229 0.000 1.117 242 N CA -0.944 52.204 53.050 0.164 0.000 0.867 242 N CB 2.191 40.771 38.487 0.155 0.000 1.649 242 N HN 0.652 nan 8.380 nan 0.000 0.479 243 Y N 0.396 120.804 120.300 0.179 0.000 2.409 243 Y HA 0.696 5.246 4.550 -0.000 0.000 0.343 243 Y C -1.443 174.554 175.900 0.162 0.000 0.973 243 Y CA -0.393 57.856 58.100 0.248 0.000 1.064 243 Y CB 2.311 40.946 38.460 0.292 0.000 1.207 243 Y HN 0.668 nan 8.280 nan 0.000 0.452 244 T N 5.323 119.431 114.554 -0.744 0.000 2.881 244 T HA 0.529 4.879 4.350 -0.000 0.000 0.291 244 T C 0.131 174.310 174.700 -0.868 0.000 0.990 244 T CA -0.350 61.401 62.100 -0.581 0.000 0.976 244 T CB 1.238 69.981 68.868 -0.209 0.000 0.970 244 T HN 0.978 nan 8.240 nan 0.000 0.438 245 G N 1.009 109.422 108.800 -0.645 0.000 2.574 245 G HA2 0.802 4.762 3.960 -0.000 0.000 0.248 245 G HA3 0.802 4.762 3.960 -0.000 0.000 0.248 245 G C 0.370 175.257 174.900 -0.021 0.000 1.422 245 G CA -0.067 44.883 45.100 -0.251 0.000 1.051 245 G HN 1.251 nan 8.290 nan 0.000 0.560 246 G N -2.923 105.955 108.800 0.129 0.000 2.603 246 G HA2 0.263 4.223 3.960 -0.000 0.000 0.686 246 G HA3 0.263 4.223 3.960 -0.000 0.000 0.686 246 G C 0.598 175.663 174.900 0.274 0.000 1.286 246 G CA 0.717 45.908 45.100 0.151 0.000 0.871 246 G HN 1.651 nan 8.290 nan 0.000 0.568 247 T N -4.485 110.222 114.554 0.255 0.000 3.000 247 T HA 0.313 4.663 4.350 -0.000 0.000 0.248 247 T C 1.731 176.645 174.700 0.358 0.000 1.034 247 T CA 1.902 64.218 62.100 0.361 0.000 1.060 247 T CB 0.207 69.162 68.868 0.146 0.000 0.983 247 T HN 1.896 nan 8.240 nan 0.000 0.482 248 T N 0.066 114.746 114.554 0.209 0.000 3.288 248 T HA 0.270 4.620 4.350 -0.000 0.000 0.293 248 T C 0.162 174.927 174.700 0.108 0.000 1.008 248 T CA -0.405 61.791 62.100 0.160 0.000 0.929 248 T CB -0.285 68.648 68.868 0.108 0.000 1.152 248 T HN 0.187 nan 8.240 nan 0.000 0.517 249 T N 5.312 119.925 114.554 0.098 0.000 2.908 249 T HA 0.232 4.582 4.350 -0.000 0.000 0.301 249 T C -2.580 172.144 174.700 0.040 0.000 1.019 249 T CA -0.461 61.670 62.100 0.052 0.000 1.152 249 T CB 0.358 69.241 68.868 0.024 0.000 0.966 249 T HN 0.190 nan 8.240 nan 0.000 0.540 250 P HA 0.232 nan 4.420 nan 0.000 0.271 250 P C -2.438 174.877 177.300 0.025 0.000 1.220 250 P CA -1.409 61.710 63.100 0.032 0.000 0.768 250 P CB -0.263 31.454 31.700 0.028 0.000 0.848 251 P HA 0.148 nan 4.420 nan 0.000 0.275 251 P C -0.711 176.610 177.300 0.035 0.000 1.227 251 P CA 0.175 63.294 63.100 0.033 0.000 0.781 251 P CB 0.588 32.308 31.700 0.033 0.000 0.906 252 V N 4.064 124.000 119.914 0.037 0.000 2.709 252 V HA 0.599 4.719 4.120 -0.000 0.000 0.308 252 V C -0.492 175.606 176.094 0.006 0.000 1.062 252 V CA -0.546 61.768 62.300 0.023 0.000 0.901 252 V CB 1.953 33.783 31.823 0.013 0.000 1.003 252 V HN 0.380 nan 8.190 nan 0.000 0.425 253 L N 3.880 125.114 121.223 0.019 0.000 2.549 253 L HA 0.594 4.934 4.340 -0.000 0.000 0.259 253 L C -0.906 176.022 176.870 0.097 0.000 0.934 253 L CA 0.047 54.893 54.840 0.009 0.000 0.865 253 L CB 2.458 44.520 42.059 0.005 0.000 1.352 253 L HN 0.721 nan 8.230 nan 0.000 0.410 254 Q N 3.126 122.955 119.800 0.048 0.000 2.301 254 Q HA 0.833 5.173 4.340 -0.000 0.000 0.267 254 Q C -1.646 174.432 176.000 0.131 0.000 1.035 254 Q CA -0.367 55.436 55.803 0.001 0.000 0.856 254 Q CB 2.419 31.106 28.738 -0.084 0.000 1.337 254 Q HN 0.454 nan 8.270 nan 0.000 0.450 255 F N -1.996 117.897 119.950 -0.095 0.000 2.615 255 F HA 0.825 5.352 4.527 -0.000 0.000 0.312 255 F C -0.735 175.011 175.800 -0.090 0.000 1.119 255 F CA -0.806 57.131 58.000 -0.104 0.000 0.979 255 F CB 1.654 40.590 39.000 -0.107 0.000 1.266 255 F HN 0.396 nan 8.300 nan 0.000 0.444 256 T N 1.158 115.721 114.554 0.015 0.000 2.885 256 T HA 0.314 4.663 4.350 -0.000 0.000 0.322 256 T C -0.761 173.927 174.700 -0.021 0.000 1.387 256 T CA -0.666 61.406 62.100 -0.047 0.000 1.041 256 T CB 1.228 70.038 68.868 -0.096 0.000 1.287 256 T HN 0.915 nan 8.240 nan 0.000 0.491 257 N N 1.219 119.903 118.700 -0.026 0.000 2.251 257 N HA 0.084 4.824 4.740 -0.000 0.000 0.217 257 N C 0.935 176.432 175.510 -0.021 0.000 1.124 257 N CA 0.316 53.351 53.050 -0.025 0.000 0.843 257 N CB 0.104 38.568 38.487 -0.037 0.000 1.024 257 N HN 0.628 nan 8.380 nan 0.000 0.501 258 T N -2.821 111.715 114.554 -0.030 0.000 3.085 258 T HA 0.357 4.707 4.350 -0.000 0.000 0.264 258 T C 0.251 174.934 174.700 -0.028 0.000 1.019 258 T CA -0.411 61.673 62.100 -0.027 0.000 0.910 258 T CB 0.049 68.896 68.868 -0.034 0.000 1.059 258 T HN 0.036 nan 8.240 nan 0.000 0.542 259 L N 1.447 122.650 121.223 -0.033 0.000 2.346 259 L HA 0.645 4.985 4.340 -0.000 0.000 0.274 259 L C -0.541 176.307 176.870 -0.038 0.000 1.007 259 L CA -0.715 54.102 54.840 -0.038 0.000 0.818 259 L CB 2.342 44.368 42.059 -0.054 0.000 1.284 259 L HN 0.126 nan 8.230 nan 0.000 0.424 260 T N 0.137 114.672 114.554 -0.031 0.000 2.876 260 T HA 0.384 4.734 4.350 -0.000 0.000 0.289 260 T C -0.442 174.239 174.700 -0.031 0.000 1.014 260 T CA -0.458 61.627 62.100 -0.025 0.000 0.986 260 T CB 1.952 70.819 68.868 -0.002 0.000 1.021 260 T HN 0.409 nan 8.240 nan 0.000 0.458 261 T N 2.483 117.016 114.554 -0.036 0.000 2.758 261 T HA 0.436 4.786 4.350 -0.000 0.000 0.285 261 T C 0.207 174.927 174.700 0.033 0.000 0.981 261 T CA -0.463 61.613 62.100 -0.040 0.000 0.965 261 T CB 0.790 69.589 68.868 -0.116 0.000 0.927 261 T HN 0.353 nan 8.240 nan 0.000 0.448 262 V N 5.545 125.491 119.914 0.052 0.000 2.555 262 V HA 0.174 4.294 4.120 -0.000 0.000 0.286 262 V C 1.110 177.283 176.094 0.131 0.000 1.044 262 V CA -0.017 62.330 62.300 0.079 0.000 1.026 262 V CB 0.848 32.710 31.823 0.064 0.000 0.981 262 V HN 0.853 nan 8.190 nan 0.000 0.480 263 L N 4.881 126.184 121.223 0.134 0.000 2.640 263 L HA 0.275 4.615 4.340 -0.000 0.000 0.230 263 L C 0.572 177.506 176.870 0.106 0.000 1.123 263 L CA 0.076 55.013 54.840 0.161 0.000 0.900 263 L CB 0.005 42.163 42.059 0.165 0.000 1.146 263 L HN 0.468 nan 8.230 nan 0.000 0.484 264 L N 1.363 122.636 121.223 0.083 0.000 2.490 264 L HA 0.008 4.348 4.340 -0.000 0.000 0.274 264 L C 0.374 177.271 176.870 0.045 0.000 1.201 264 L CA -0.291 54.584 54.840 0.058 0.000 0.869 264 L CB 0.154 42.245 42.059 0.052 0.000 1.123 264 L HN 0.192 nan 8.230 nan 0.000 0.484 265 D N 1.720 122.137 120.400 0.028 0.000 2.469 265 D HA -0.002 4.638 4.640 -0.000 0.000 0.278 265 D C 0.982 177.289 176.300 0.013 0.000 1.231 265 D CA -0.515 53.492 54.000 0.011 0.000 1.075 265 D CB 0.230 41.028 40.800 -0.003 0.000 1.121 265 D HN 0.568 nan 8.370 nan 0.000 0.571 266 E N -0.285 119.917 120.200 0.004 0.000 2.265 266 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 266 E C 0.298 176.904 176.600 0.010 0.000 0.996 266 E CA 0.870 57.274 56.400 0.006 0.000 0.832 266 E CB -0.587 29.114 29.700 0.000 0.000 0.756 266 E HN 0.373 nan 8.360 nan 0.000 0.491 267 N N 0.616 119.322 118.700 0.011 0.000 2.270 267 N HA 0.100 4.840 4.740 -0.000 0.000 0.198 267 N C 0.825 176.347 175.510 0.020 0.000 1.117 267 N CA 0.802 53.861 53.050 0.014 0.000 0.845 267 N CB 0.974 39.469 38.487 0.012 0.000 0.980 267 N HN 0.434 nan 8.380 nan 0.000 0.486 268 G N 0.084 108.898 108.800 0.024 0.000 2.136 268 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.242 268 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.242 268 G C -0.205 174.715 174.900 0.034 0.000 0.989 268 G CA 0.197 45.315 45.100 0.030 0.000 0.682 268 G HN 0.186 nan 8.290 nan 0.000 0.522 269 V N 0.389 120.321 119.914 0.031 0.000 2.435 269 V HA 0.812 4.932 4.120 -0.000 0.000 0.290 269 V C 1.075 177.192 176.094 0.039 0.000 1.030 269 V CA -0.089 62.231 62.300 0.035 0.000 0.881 269 V CB 1.486 33.326 31.823 0.028 0.000 0.983 269 V HN 0.662 nan 8.190 nan 0.000 0.445 270 G N 4.383 113.213 108.800 0.050 0.000 2.531 270 G HA2 0.613 4.573 3.960 -0.000 0.000 0.313 270 G HA3 0.613 4.573 3.960 -0.000 0.000 0.313 270 G C -2.893 172.041 174.900 0.056 0.000 1.238 270 G CA -1.793 43.342 45.100 0.059 0.000 0.994 270 G HN 0.549 nan 8.290 nan 0.000 0.493 271 P HA 0.129 nan 4.420 nan 0.000 0.264 271 P C -0.526 176.815 177.300 0.068 0.000 1.183 271 P CA 0.331 63.464 63.100 0.056 0.000 0.763 271 P CB 0.505 32.245 31.700 0.067 0.000 0.807 272 L N 3.626 124.885 121.223 0.059 0.000 2.307 272 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 272 L C -0.103 176.818 176.870 0.084 0.000 1.023 272 L CA -0.756 54.128 54.840 0.073 0.000 0.810 272 L CB 1.180 43.268 42.059 0.048 0.000 1.231 272 L HN 0.350 nan 8.230 nan 0.000 0.423 273 C N 3.736 123.110 119.300 0.122 0.000 2.345 273 C HA 0.093 4.553 4.460 -0.000 0.000 0.349 273 C C 1.853 176.910 174.990 0.110 0.000 1.130 273 C CA -0.754 58.341 59.018 0.128 0.000 1.574 273 C CB -1.009 26.823 27.740 0.155 0.000 2.108 273 C HN 0.860 nan 8.230 nan 0.000 0.516 274 K N 2.407 122.858 120.400 0.085 0.000 2.020 274 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 274 K C 1.741 178.378 176.600 0.062 0.000 1.050 274 K CA 1.843 58.166 56.287 0.060 0.000 0.929 274 K CB -0.119 32.407 32.500 0.043 0.000 0.714 274 K HN 0.764 nan 8.250 nan 0.000 0.443 275 G N 0.390 109.236 108.800 0.077 0.000 3.707 275 G HA2 0.115 4.075 3.960 -0.000 0.000 0.286 275 G HA3 0.115 4.075 3.960 -0.000 0.000 0.286 275 G C -0.534 174.405 174.900 0.066 0.000 1.112 275 G CA -0.280 44.857 45.100 0.061 0.000 0.861 275 G HN 0.263 nan 8.290 nan 0.000 0.534 276 E N -1.465 118.795 120.200 0.099 0.000 2.971 276 E HA -0.154 4.196 4.350 -0.000 0.000 0.278 276 E C 0.946 177.562 176.600 0.026 0.000 1.009 276 E CA 0.855 57.336 56.400 0.136 0.000 0.862 276 E CB -1.352 28.444 29.700 0.160 0.000 1.436 276 E HN 0.544 nan 8.360 nan 0.000 0.434 277 G N 0.485 109.290 108.800 0.007 0.000 2.335 277 G HA2 0.538 4.498 3.960 -0.000 0.000 0.314 277 G HA3 0.538 4.498 3.960 -0.000 0.000 0.314 277 G C -0.892 173.938 174.900 -0.118 0.000 1.129 277 G CA -0.689 44.338 45.100 -0.121 0.000 0.912 277 G HN 0.070 nan 8.290 nan 0.000 0.443 278 L N 2.856 123.942 121.223 -0.229 0.000 2.282 278 L HA 0.629 4.969 4.340 -0.000 0.000 0.288 278 L C -1.266 175.446 176.870 -0.263 0.000 1.033 278 L CA -1.091 53.662 54.840 -0.145 0.000 0.807 278 L CB 0.697 42.656 42.059 -0.167 0.000 1.209 278 L HN 0.479 nan 8.230 nan 0.000 0.423 279 Y N 5.590 125.820 120.300 -0.116 0.000 2.326 279 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 279 Y C -0.331 175.468 175.900 -0.168 0.000 1.023 279 Y CA -0.355 57.660 58.100 -0.140 0.000 1.143 279 Y CB 1.288 39.675 38.460 -0.123 0.000 1.183 279 Y HN 0.415 nan 8.280 nan 0.000 0.485 280 L N 3.558 124.696 121.223 -0.140 0.000 2.333 280 L HA 0.639 4.979 4.340 -0.000 0.000 0.280 280 L C -0.606 176.192 176.870 -0.120 0.000 1.004 280 L CA -0.490 54.149 54.840 -0.335 0.000 0.820 280 L CB 1.719 43.256 42.059 -0.871 0.000 1.247 280 L HN 0.570 nan 8.230 nan 0.000 0.416 281 S N 1.768 117.532 115.700 0.107 0.000 2.541 281 S HA 0.819 5.289 4.470 -0.000 0.000 0.280 281 S C -0.726 174.222 174.600 0.579 0.000 1.112 281 S CA -0.743 57.625 58.200 0.279 0.000 0.925 281 S CB 2.222 65.495 63.200 0.123 0.000 1.067 281 S HN 0.850 nan 8.310 nan 0.000 0.479 282 C N -0.210 119.463 119.300 0.622 0.000 3.275 282 C HA 0.919 5.379 4.460 -0.000 0.000 0.340 282 C C -1.340 173.796 174.990 0.243 0.000 1.366 282 C CA -0.770 58.564 59.018 0.527 0.000 1.227 282 C CB 0.671 28.724 27.740 0.521 0.000 1.512 282 C HN 0.991 nan 8.230 nan 0.000 0.461 283 V N 1.112 121.030 119.914 0.006 0.000 2.789 283 V HA 0.650 4.770 4.120 -0.000 0.000 0.300 283 V C -2.063 173.955 176.094 -0.128 0.000 1.184 283 V CA 0.076 62.276 62.300 -0.167 0.000 0.930 283 V CB 1.968 33.502 31.823 -0.482 0.000 1.041 283 V HN 1.038 nan 8.190 nan 0.000 0.430 284 D N 7.438 127.779 120.400 -0.099 0.000 2.346 284 D HA 0.416 5.056 4.640 -0.000 0.000 0.255 284 D C -0.495 175.684 176.300 -0.201 0.000 1.276 284 D CA 0.014 53.947 54.000 -0.112 0.000 0.941 284 D CB 1.748 42.617 40.800 0.115 0.000 1.199 284 D HN 0.494 nan 8.370 nan 0.000 0.537 285 I N 2.127 122.492 120.570 -0.342 0.000 2.331 285 I HA 0.151 4.321 4.170 -0.000 0.000 0.292 285 I C 1.485 177.463 176.117 -0.231 0.000 0.998 285 I CA -0.465 60.693 61.300 -0.237 0.000 1.267 285 I CB 1.554 39.404 38.000 -0.250 0.000 1.386 285 I HN 0.118 nan 8.210 nan 0.000 0.476 286 M N 3.960 123.492 119.600 -0.112 0.000 2.509 286 M HA 0.289 4.769 4.480 -0.000 0.000 0.250 286 M C 0.900 177.148 176.300 -0.087 0.000 1.132 286 M CA 0.226 55.493 55.300 -0.056 0.000 1.080 286 M CB -0.459 32.109 32.600 -0.052 0.000 1.408 286 M HN 0.904 nan 8.290 nan 0.000 0.484 287 G N -0.800 107.910 108.800 -0.149 0.000 2.250 287 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.252 287 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.252 287 G C -1.924 172.755 174.900 -0.369 0.000 1.325 287 G CA -0.945 43.923 45.100 -0.387 0.000 1.091 287 G HN 0.231 nan 8.290 nan 0.000 0.476 288 W N 0.717 122.087 121.300 0.117 0.000 2.882 288 W HA 0.689 5.349 4.660 -0.000 0.000 0.345 288 W C 0.478 177.066 176.519 0.115 0.000 1.125 288 W CA -0.697 56.709 57.345 0.101 0.000 1.167 288 W CB 1.820 31.252 29.460 -0.046 0.000 1.431 288 W HN 0.948 nan 8.180 nan 0.000 0.543 289 R N 0.382 121.160 120.500 0.464 0.000 2.668 289 R HA 0.764 5.104 4.340 -0.000 0.000 0.279 289 R C -1.095 175.242 176.300 0.062 0.000 0.976 289 R CA -0.756 55.490 56.100 0.244 0.000 0.978 289 R CB 2.054 32.483 30.300 0.214 0.000 1.133 289 R HN 0.225 nan 8.270 nan 0.000 0.484 290 V N 1.032 120.889 119.914 -0.094 0.000 2.540 290 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 290 V C 0.111 176.150 176.094 -0.093 0.000 1.035 290 V CA -0.253 61.918 62.300 -0.215 0.000 0.873 290 V CB 1.806 33.286 31.823 -0.572 0.000 0.992 290 V HN 1.089 nan 8.190 nan 0.000 0.428 291 T N 3.547 118.089 114.554 -0.020 0.000 2.754 291 T HA 0.363 4.713 4.350 -0.000 0.000 0.286 291 T C 0.843 175.489 174.700 -0.090 0.000 0.997 291 T CA -0.153 61.930 62.100 -0.028 0.000 0.982 291 T CB 0.641 69.549 68.868 0.066 0.000 1.027 291 T HN 0.795 nan 8.240 nan 0.000 0.529 292 R N 0.469 120.879 120.500 -0.150 0.000 2.310 292 R HA 0.186 4.526 4.340 -0.000 0.000 0.202 292 R C -0.004 176.198 176.300 -0.163 0.000 0.933 292 R CA 0.010 55.985 56.100 -0.209 0.000 1.054 292 R CB -0.026 30.047 30.300 -0.378 0.000 0.985 292 R HN 0.534 nan 8.270 nan 0.000 0.489 293 N N 0.611 119.250 118.700 -0.102 0.000 2.518 293 N HA 0.093 4.833 4.740 -0.000 0.000 0.254 293 N C -0.762 174.729 175.510 -0.031 0.000 0.979 293 N CA -0.427 52.523 53.050 -0.167 0.000 0.930 293 N CB 1.126 39.557 38.487 -0.094 0.000 1.152 293 N HN 0.127 nan 8.380 nan 0.000 0.505 294 Y N 0.313 120.602 120.300 -0.018 0.000 4.079 294 Y HA -0.309 4.241 4.550 -0.000 0.000 0.223 294 Y C -0.205 175.685 175.900 -0.017 0.000 1.155 294 Y CA 0.064 58.151 58.100 -0.021 0.000 1.805 294 Y CB -1.500 36.947 38.460 -0.020 0.000 1.571 294 Y HN 0.571 nan 8.280 nan 0.000 0.654 295 D N -1.619 118.842 120.400 0.102 0.000 2.751 295 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 295 D C -0.217 176.170 176.300 0.145 0.000 1.149 295 D CA 1.135 55.183 54.000 0.081 0.000 0.682 295 D CB -1.025 39.837 40.800 0.103 0.000 1.068 295 D HN 0.235 nan 8.370 nan 0.000 0.429 296 V N 0.986 120.967 119.914 0.112 0.000 2.529 296 V HA -0.008 4.112 4.120 -0.000 0.000 0.292 296 V C 0.863 176.996 176.094 0.066 0.000 1.028 296 V CA 0.329 62.677 62.300 0.080 0.000 1.074 296 V CB 0.634 32.492 31.823 0.058 0.000 0.958 296 V HN 0.209 nan 8.190 nan 0.000 0.481 297 H N 3.806 122.722 119.070 -0.255 0.000 2.487 297 H HA 0.552 5.108 4.556 -0.000 0.000 0.333 297 H C -0.074 175.090 175.328 -0.273 0.000 1.114 297 H CA -0.314 55.573 56.048 -0.268 0.000 1.310 297 H CB 0.636 29.979 29.762 -0.698 0.000 1.462 297 H HN 0.643 nan 8.280 nan 0.000 0.516 298 H N 2.269 121.480 119.070 0.236 0.000 2.609 298 H HA 0.036 4.592 4.556 -0.000 0.000 0.344 298 H C -0.596 175.097 175.328 0.608 0.000 1.040 298 H CA -0.766 55.514 56.048 0.386 0.000 1.216 298 H CB 0.947 30.937 29.762 0.380 0.000 1.529 298 H HN 0.623 nan 8.280 nan 0.000 0.519 299 W N 2.352 124.048 121.300 0.660 0.000 2.181 299 W HA 0.159 4.819 4.660 -0.000 0.000 0.335 299 W C 0.874 177.582 176.519 0.315 0.000 1.310 299 W CA -0.106 57.478 57.345 0.399 0.000 1.226 299 W CB 0.486 30.088 29.460 0.237 0.000 1.155 299 W HN 0.317 nan 8.180 nan 0.000 0.565 300 R N 2.072 122.756 120.500 0.307 0.000 2.494 300 R HA 0.684 5.024 4.340 -0.000 0.000 0.305 300 R C -0.448 175.737 176.300 -0.192 0.000 0.959 300 R CA -0.735 55.230 56.100 -0.225 0.000 0.864 300 R CB 1.011 31.055 30.300 -0.425 0.000 1.159 300 R HN 0.566 nan 8.270 nan 0.000 0.446 301 G N 3.143 111.769 108.800 -0.290 0.000 2.533 301 G HA2 0.675 4.635 3.960 -0.000 0.000 0.304 301 G HA3 0.675 4.635 3.960 -0.000 0.000 0.304 301 G C -1.468 173.287 174.900 -0.243 0.000 1.263 301 G CA -0.653 44.327 45.100 -0.200 0.000 0.964 301 G HN 0.449 nan 8.290 nan 0.000 0.479 302 L N 1.305 122.438 121.223 -0.150 0.000 2.354 302 L HA 0.524 4.864 4.340 -0.000 0.000 0.264 302 L C -2.100 174.728 176.870 -0.070 0.000 1.008 302 L CA -2.173 52.582 54.840 -0.142 0.000 0.819 302 L CB 3.245 45.229 42.059 -0.125 0.000 1.339 302 L HN 0.347 nan 8.230 nan 0.000 0.420 303 P HA 0.154 nan 4.420 nan 0.000 0.274 303 P C -1.365 175.965 177.300 0.051 0.000 1.231 303 P CA -0.450 62.674 63.100 0.039 0.000 0.790 303 P CB 1.137 32.858 31.700 0.036 0.000 0.951 304 R N 1.973 122.553 120.500 0.133 0.000 2.494 304 R HA 0.377 4.717 4.340 -0.000 0.000 0.305 304 R C -1.269 175.126 176.300 0.158 0.000 0.959 304 R CA -0.820 55.304 56.100 0.040 0.000 0.864 304 R CB 0.889 31.151 30.300 -0.062 0.000 1.159 304 R HN 0.486 nan 8.270 nan 0.000 0.446 305 Y N 4.251 124.492 120.300 -0.099 0.000 2.352 305 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 305 Y C -1.635 174.159 175.900 -0.178 0.000 1.166 305 Y CA -0.511 57.605 58.100 0.025 0.000 1.182 305 Y CB 0.968 39.423 38.460 -0.008 0.000 1.216 305 Y HN 0.518 nan 8.280 nan 0.000 0.474 306 F N 4.814 124.264 119.950 -0.834 0.000 2.547 306 F HA 0.435 4.962 4.527 -0.000 0.000 0.316 306 F C -0.598 174.678 175.800 -0.873 0.000 1.121 306 F CA -0.979 56.637 58.000 -0.639 0.000 0.911 306 F CB 1.999 40.803 39.000 -0.327 0.000 1.179 306 F HN 0.328 nan 8.300 nan 0.000 0.443 307 K N 4.829 125.034 120.400 -0.326 0.000 2.604 307 K HA 0.615 4.935 4.320 -0.000 0.000 0.247 307 K C -1.699 174.875 176.600 -0.044 0.000 0.956 307 K CA -0.500 55.684 56.287 -0.171 0.000 0.896 307 K CB 1.014 33.526 32.500 0.020 0.000 1.131 307 K HN 0.596 nan 8.250 nan 0.000 0.440 308 I N 2.596 123.141 120.570 -0.042 0.000 2.359 308 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 308 I C 0.104 176.201 176.117 -0.032 0.000 0.987 308 I CA -0.300 60.992 61.300 -0.013 0.000 1.225 308 I CB 2.056 40.042 38.000 -0.023 0.000 1.366 308 I HN 0.407 nan 8.210 nan 0.000 0.466 309 T N 7.183 121.736 114.554 -0.001 0.000 2.767 309 T HA 0.705 5.055 4.350 -0.000 0.000 0.284 309 T C -0.291 174.418 174.700 0.014 0.000 0.973 309 T CA -0.342 61.758 62.100 0.000 0.000 0.996 309 T CB 0.463 69.346 68.868 0.025 0.000 0.927 309 T HN 0.191 nan 8.240 nan 0.000 0.456 310 L N 3.651 124.873 121.223 -0.002 0.000 2.341 310 L HA 0.762 5.102 4.340 -0.000 0.000 0.267 310 L C 0.197 177.211 176.870 0.240 0.000 1.009 310 L CA -0.990 53.895 54.840 0.074 0.000 0.819 310 L CB 1.790 43.795 42.059 -0.091 0.000 1.323 310 L HN 0.606 nan 8.230 nan 0.000 0.425 311 R N 0.110 120.810 120.500 0.333 0.000 2.808 311 R HA 0.634 4.974 4.340 -0.000 0.000 0.272 311 R C -1.411 174.990 176.300 0.168 0.000 0.995 311 R CA -1.079 55.185 56.100 0.274 0.000 0.917 311 R CB 1.705 32.075 30.300 0.118 0.000 1.217 311 R HN 0.350 nan 8.270 nan 0.000 0.471 312 K N 1.588 121.897 120.400 -0.151 0.000 2.218 312 K HA 0.268 4.588 4.320 -0.000 0.000 0.276 312 K C -0.436 175.953 176.600 -0.352 0.000 1.022 312 K CA -0.646 55.346 56.287 -0.492 0.000 0.946 312 K CB 1.290 33.332 32.500 -0.764 0.000 1.000 312 K HN 0.420 nan 8.250 nan 0.000 0.468 313 R N 1.893 122.182 120.500 -0.351 0.000 2.621 313 R HA 0.261 4.601 4.340 -0.000 0.000 0.292 313 R C -1.652 174.476 176.300 -0.286 0.000 0.969 313 R CA -0.487 55.477 56.100 -0.226 0.000 0.887 313 R CB 0.797 31.053 30.300 -0.074 0.000 1.180 313 R HN 0.515 nan 8.270 nan 0.000 0.450 314 W N 4.833 126.095 121.300 -0.063 0.000 2.287 314 W HA 0.387 5.047 4.660 -0.000 0.000 0.313 314 W C -0.201 176.292 176.519 -0.042 0.000 1.267 314 W CA -0.265 57.045 57.345 -0.059 0.000 1.201 314 W CB 1.300 30.733 29.460 -0.046 0.000 1.196 314 W HN 0.308 nan 8.180 nan 0.000 0.536 315 V N 1.191 121.229 119.914 0.207 0.000 2.789 315 V HA 0.633 4.753 4.120 -0.000 0.000 0.311 315 V C -0.515 175.646 176.094 0.112 0.000 1.073 315 V CA -1.608 60.763 62.300 0.118 0.000 0.921 315 V CB 1.541 33.396 31.823 0.053 0.000 1.009 315 V HN 0.491 nan 8.190 nan 0.000 0.426 316 K N 0.000 120.444 120.400 0.073 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.316 56.287 0.048 0.000 0.838 316 K CB 0.000 32.517 32.500 0.028 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543