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 3idv_1_A DATA FIRST_RESID 54 DATA SEQUENCE DDLEVKEENG VLVLNDANFD NFVADKDTVL LEFYAPWCGH CKQFAPEYEK DATA SEQUENCE IANILKDKDP PIPVAKIDAT SASVLASRFD VSGYPTIKIL KKGQAVDYEG DATA SEQUENCE SRTQEEIVAK VREVSQPDWT PPPEVTLVLT KENFDEVVND ADIILVEFYA DATA SEQUENCE PWCGHCKKLA PEYEKAAKEL SKRSPPIPLA KVDATAETDL AKRFDVSGYP DATA SEQUENCE TLKIFRKGRP YDYNGPREKY GIVDYMIEQS GAAAS 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 54 D HA 0.000 nan 4.640 nan 0.000 0.175 54 D C 0.000 176.321 176.300 0.036 0.000 2.045 54 D CA 0.000 54.022 54.000 0.036 0.000 0.868 54 D CB 0.000 40.824 40.800 0.040 0.000 0.688 55 D N 0.192 120.610 120.400 0.029 0.000 2.382 55 D HA 0.173 4.807 4.640 -0.010 0.000 0.245 55 D C 1.253 177.573 176.300 0.034 0.000 1.120 55 D CA -0.436 53.580 54.000 0.027 0.000 0.890 55 D CB 1.162 41.973 40.800 0.018 0.000 1.201 55 D HN 0.099 nan 8.370 nan 0.000 0.433 56 L N 2.922 124.166 121.223 0.034 0.000 2.093 56 L HA 0.024 4.358 4.340 -0.010 0.000 0.208 56 L C 0.744 177.636 176.870 0.038 0.000 1.085 56 L CA 1.345 56.210 54.840 0.041 0.000 0.755 56 L CB -0.452 41.630 42.059 0.037 0.000 0.904 56 L HN 0.570 nan 8.230 nan 0.000 0.435 57 E N -0.212 120.003 120.200 0.025 0.000 2.384 57 E HA 0.092 4.436 4.350 -0.010 0.000 0.266 57 E C -0.823 175.777 176.600 0.001 0.000 1.012 57 E CA -0.290 56.120 56.400 0.016 0.000 0.901 57 E CB 0.758 30.462 29.700 0.008 0.000 0.967 57 E HN 0.052 nan 8.360 nan 0.000 0.435 58 V N 6.079 125.987 119.914 -0.010 0.000 2.353 58 V HA 0.142 4.256 4.120 -0.010 0.000 0.264 58 V C 0.162 176.208 176.094 -0.080 0.000 1.049 58 V CA -0.212 62.042 62.300 -0.076 0.000 0.896 58 V CB 0.629 32.368 31.823 -0.139 0.000 1.025 58 V HN 0.647 nan 8.190 nan 0.000 0.475 59 K N 3.359 123.714 120.400 -0.075 0.000 2.090 59 K HA 0.511 4.825 4.320 -0.010 0.000 0.249 59 K C -0.060 176.487 176.600 -0.089 0.000 0.995 59 K CA -0.600 55.650 56.287 -0.062 0.000 0.914 59 K CB 1.448 33.923 32.500 -0.042 0.000 1.057 59 K HN 0.652 nan 8.250 nan 0.000 0.462 60 E N 1.784 121.940 120.200 -0.074 0.000 2.187 60 E HA 0.124 4.468 4.350 -0.010 0.000 0.268 60 E C -1.268 175.290 176.600 -0.069 0.000 0.896 60 E CA -0.393 55.957 56.400 -0.084 0.000 0.766 60 E CB 1.301 30.953 29.700 -0.080 0.000 1.142 60 E HN 0.458 nan 8.360 nan 0.000 0.408 61 E N 3.573 123.728 120.200 -0.076 0.000 2.186 61 E HA 0.226 4.570 4.350 -0.010 0.000 0.255 61 E C -0.924 175.626 176.600 -0.082 0.000 0.881 61 E CA -0.438 55.920 56.400 -0.071 0.000 0.752 61 E CB 0.617 30.276 29.700 -0.069 0.000 1.176 61 E HN 0.657 nan 8.360 nan 0.000 0.421 62 N N 2.279 120.933 118.700 -0.077 0.000 2.740 62 N HA -0.284 4.450 4.740 -0.010 0.000 0.248 62 N C 0.705 176.155 175.510 -0.101 0.000 1.062 62 N CA 0.405 53.405 53.050 -0.084 0.000 0.704 62 N CB -0.648 37.787 38.487 -0.086 0.000 0.968 62 N HN 0.935 nan 8.380 nan 0.000 0.547 63 G N -2.606 106.135 108.800 -0.097 0.000 2.217 63 G HA2 -0.301 3.653 3.960 -0.010 0.000 0.246 63 G HA3 -0.301 3.653 3.960 -0.010 0.000 0.246 63 G C 0.074 174.891 174.900 -0.137 0.000 0.990 63 G CA 0.178 45.210 45.100 -0.113 0.000 0.627 63 G HN 0.412 nan 8.290 nan 0.000 0.522 64 V N 2.696 122.529 119.914 -0.134 0.000 2.394 64 V HA 0.628 4.742 4.120 -0.010 0.000 0.282 64 V C 0.631 176.652 176.094 -0.121 0.000 1.031 64 V CA -1.091 61.126 62.300 -0.138 0.000 0.881 64 V CB 1.612 33.380 31.823 -0.091 0.000 0.982 64 V HN 0.241 nan 8.190 nan 0.000 0.451 65 L N 5.112 126.240 121.223 -0.157 0.000 2.417 65 L HA 0.352 4.686 4.340 -0.010 0.000 0.268 65 L C 0.142 176.913 176.870 -0.164 0.000 1.158 65 L CA 0.211 54.920 54.840 -0.220 0.000 0.819 65 L CB 1.363 43.175 42.059 -0.412 0.000 1.112 65 L HN 0.394 nan 8.230 nan 0.000 0.458 66 V N 5.147 124.971 119.914 -0.150 0.000 2.334 66 V HA 0.426 4.540 4.120 -0.010 0.000 0.281 66 V C 0.238 176.277 176.094 -0.092 0.000 1.016 66 V CA -0.526 61.728 62.300 -0.077 0.000 0.832 66 V CB 1.445 33.246 31.823 -0.038 0.000 0.999 66 V HN 0.481 nan 8.190 nan 0.000 0.439 67 L N 5.945 127.133 121.223 -0.058 0.000 2.330 67 L HA 0.730 5.063 4.340 -0.010 0.000 0.271 67 L C 0.086 176.991 176.870 0.057 0.000 1.013 67 L CA -0.470 54.378 54.840 0.013 0.000 0.816 67 L CB 1.986 44.105 42.059 0.100 0.000 1.287 67 L HN 0.834 nan 8.230 nan 0.000 0.435 68 N N -1.289 117.479 118.700 0.113 0.000 3.039 68 N HA 0.197 4.931 4.740 -0.010 0.000 0.257 68 N C -0.630 174.962 175.510 0.137 0.000 1.497 68 N CA -0.781 52.318 53.050 0.082 0.000 0.861 68 N CB 1.337 39.851 38.487 0.045 0.000 1.479 68 N HN 0.331 nan 8.380 nan 0.000 0.547 69 D N 0.314 120.774 120.400 0.099 0.000 2.182 69 D HA -0.079 4.555 4.640 -0.010 0.000 0.201 69 D C 1.734 178.119 176.300 0.141 0.000 0.986 69 D CA 1.579 55.648 54.000 0.115 0.000 0.847 69 D CB -0.341 40.509 40.800 0.083 0.000 0.942 69 D HN 0.614 nan 8.370 nan 0.000 0.467 70 A N 0.888 123.779 122.820 0.118 0.000 1.975 70 A HA -0.104 4.210 4.320 -0.010 0.000 0.215 70 A C 1.638 179.301 177.584 0.132 0.000 1.170 70 A CA 1.239 53.341 52.037 0.109 0.000 0.656 70 A CB -0.170 18.875 19.000 0.076 0.000 0.821 70 A HN 0.336 nan 8.150 nan 0.000 0.449 71 N N -2.206 116.587 118.700 0.154 0.000 2.197 71 N HA 0.075 4.809 4.740 -0.010 0.000 0.201 71 N C 0.971 176.612 175.510 0.218 0.000 1.148 71 N CA 0.100 53.242 53.050 0.153 0.000 0.883 71 N CB -0.614 37.934 38.487 0.101 0.000 1.012 71 N HN 0.278 nan 8.380 nan 0.000 0.507 72 F N 1.915 121.939 119.950 0.124 0.000 2.069 72 F HA -0.134 4.388 4.527 -0.009 0.000 0.298 72 F C 1.416 177.335 175.800 0.199 0.000 1.113 72 F CA 1.805 59.904 58.000 0.165 0.000 1.214 72 F CB -0.102 38.999 39.000 0.167 0.000 0.978 72 F HN -0.109 nan 8.300 nan 0.000 0.474 73 D N 0.188 120.793 120.400 0.342 0.000 2.117 73 D HA -0.188 4.446 4.640 -0.010 0.000 0.197 73 D C 1.921 178.262 176.300 0.068 0.000 0.987 73 D CA 1.222 55.339 54.000 0.195 0.000 0.829 73 D CB -0.688 40.251 40.800 0.231 0.000 0.961 73 D HN 0.294 nan 8.370 nan 0.000 0.460 74 N N 0.203 118.959 118.700 0.093 0.000 2.061 74 N HA -0.168 4.566 4.740 -0.010 0.000 0.193 74 N C 1.654 177.173 175.510 0.015 0.000 1.030 74 N CA 0.576 53.661 53.050 0.058 0.000 0.856 74 N CB -0.609 37.932 38.487 0.089 0.000 1.023 74 N HN 0.229 nan 8.380 nan 0.000 0.424 75 F N 1.195 121.090 119.950 -0.091 0.000 2.128 75 F HA -0.101 4.420 4.527 -0.010 0.000 0.295 75 F C 2.117 177.816 175.800 -0.169 0.000 1.100 75 F CA 0.946 58.870 58.000 -0.126 0.000 1.260 75 F CB -0.106 38.806 39.000 -0.147 0.000 1.009 75 F HN -0.067 nan 8.300 nan 0.000 0.476 76 V N -1.380 118.364 119.914 -0.282 0.000 3.129 76 V HA 0.204 4.318 4.120 -0.010 0.000 0.259 76 V C 2.187 178.149 176.094 -0.221 0.000 1.116 76 V CA 0.983 63.090 62.300 -0.323 0.000 1.127 76 V CB -1.313 30.283 31.823 -0.378 0.000 0.742 76 V HN 0.311 nan 8.190 nan 0.000 0.474 77 A N 2.191 124.915 122.820 -0.160 0.000 1.978 77 A HA -0.213 4.101 4.320 -0.010 0.000 0.220 77 A C 1.780 179.310 177.584 -0.091 0.000 1.170 77 A CA 1.993 53.984 52.037 -0.077 0.000 0.636 77 A CB -0.667 18.312 19.000 -0.035 0.000 0.810 77 A HN 0.829 nan 8.150 nan 0.000 0.448 78 D N -1.449 118.859 120.400 -0.153 0.000 2.424 78 D HA 0.113 4.747 4.640 -0.010 0.000 0.220 78 D C -0.270 175.937 176.300 -0.155 0.000 1.150 78 D CA -0.137 53.784 54.000 -0.131 0.000 0.831 78 D CB 0.067 40.792 40.800 -0.125 0.000 0.981 78 D HN -0.005 nan 8.370 nan 0.000 0.500 79 K N 1.037 121.329 120.400 -0.180 0.000 2.213 79 K HA 0.197 4.511 4.320 -0.010 0.000 0.270 79 K C 0.245 176.800 176.600 -0.075 0.000 1.002 79 K CA -0.509 55.682 56.287 -0.159 0.000 0.868 79 K CB 2.071 34.440 32.500 -0.218 0.000 1.093 79 K HN -0.168 nan 8.250 nan 0.000 0.454 80 D N 0.951 121.321 120.400 -0.050 0.000 2.117 80 D HA -0.057 4.577 4.640 -0.010 0.000 0.198 80 D C -0.081 176.215 176.300 -0.008 0.000 0.982 80 D CA 1.400 55.391 54.000 -0.014 0.000 0.828 80 D CB 0.369 41.165 40.800 -0.006 0.000 0.967 80 D HN 0.424 nan 8.370 nan 0.000 0.464 81 T N 0.388 114.927 114.554 -0.025 0.000 2.921 81 T HA 0.546 4.890 4.350 -0.010 0.000 0.297 81 T C -0.534 174.158 174.700 -0.014 0.000 1.013 81 T CA -0.674 61.410 62.100 -0.027 0.000 0.990 81 T CB 2.830 71.665 68.868 -0.055 0.000 1.023 81 T HN -0.311 nan 8.240 nan 0.000 0.447 82 V N 3.471 123.392 119.914 0.011 0.000 2.709 82 V HA 0.548 4.662 4.120 -0.010 0.000 0.308 82 V C -0.752 175.366 176.094 0.041 0.000 1.062 82 V CA -0.982 61.343 62.300 0.042 0.000 0.901 82 V CB 2.063 33.932 31.823 0.077 0.000 1.003 82 V HN 0.759 nan 8.190 nan 0.000 0.425 83 L N 5.843 127.084 121.223 0.030 0.000 2.292 83 L HA 0.659 4.993 4.340 -0.010 0.000 0.284 83 L C -0.785 176.150 176.870 0.107 0.000 1.065 83 L CA 0.326 55.198 54.840 0.053 0.000 0.806 83 L CB 0.847 42.916 42.059 0.018 0.000 1.175 83 L HN 0.567 nan 8.230 nan 0.000 0.431 84 L N 4.735 126.026 121.223 0.114 0.000 2.365 84 L HA 0.595 4.929 4.340 -0.010 0.000 0.273 84 L C -0.495 176.380 176.870 0.008 0.000 1.000 84 L CA -0.563 54.288 54.840 0.019 0.000 0.819 84 L CB 1.917 43.919 42.059 -0.094 0.000 1.284 84 L HN 0.592 nan 8.230 nan 0.000 0.418 85 E N 2.529 122.645 120.200 -0.140 0.000 2.191 85 E HA 0.430 4.774 4.350 -0.010 0.000 0.263 85 E C -1.720 174.728 176.600 -0.253 0.000 0.881 85 E CA -0.669 55.613 56.400 -0.197 0.000 0.757 85 E CB 1.382 30.739 29.700 -0.572 0.000 1.147 85 E HN 0.330 nan 8.360 nan 0.000 0.414 86 F N 4.963 124.930 119.950 0.029 0.000 2.404 86 F HA 0.323 4.844 4.527 -0.010 0.000 0.354 86 F C -0.067 175.813 175.800 0.132 0.000 1.122 86 F CA -0.475 57.550 58.000 0.041 0.000 1.080 86 F CB 0.550 39.574 39.000 0.039 0.000 1.131 86 F HN 0.376 nan 8.300 nan 0.000 0.471 87 Y N 1.020 121.315 120.300 -0.008 0.000 2.665 87 Y HA 0.942 5.486 4.550 -0.010 0.000 0.336 87 Y C -1.299 174.222 175.900 -0.631 0.000 1.085 87 Y CA -2.006 55.972 58.100 -0.204 0.000 1.096 87 Y CB 1.217 39.571 38.460 -0.178 0.000 1.301 87 Y HN 0.604 nan 8.280 nan 0.000 0.493 88 A N 1.174 123.493 122.820 -0.836 0.000 2.386 88 A HA 0.664 4.978 4.320 -0.010 0.000 0.311 88 A C -2.529 174.689 177.584 -0.609 0.000 1.068 88 A CA -2.167 49.119 52.037 -1.251 0.000 0.743 88 A CB 1.330 18.872 19.000 -2.430 0.000 1.258 88 A HN 0.603 nan 8.150 nan 0.000 0.429 89 P HA -0.123 nan 4.420 nan 0.000 0.218 89 P C 1.025 178.308 177.300 -0.027 0.000 1.148 89 P CA 1.382 64.431 63.100 -0.085 0.000 0.822 89 P CB 0.014 31.696 31.700 -0.030 0.000 0.784 90 W N -2.316 118.996 121.300 0.020 0.000 3.345 90 W HA 0.334 4.994 4.660 -0.000 0.000 0.282 90 W C -0.374 176.180 176.519 0.059 0.000 1.302 90 W CA -0.641 56.723 57.345 0.032 0.000 1.724 90 W CB -1.064 28.409 29.460 0.022 0.000 1.104 90 W HN -0.104 nan 8.180 nan 0.000 0.694 91 C N 3.343 122.712 119.300 0.115 0.000 2.246 91 C HA 0.563 5.017 4.460 -0.010 0.000 0.329 91 C C 2.145 177.245 174.990 0.182 0.000 1.221 91 C CA 0.465 59.606 59.018 0.204 0.000 1.697 91 C CB 0.018 27.779 27.740 0.035 0.000 2.312 91 C HN 0.517 nan 8.230 nan 0.000 0.509 92 G N 2.908 111.840 108.800 0.221 0.000 2.450 92 G HA2 -0.195 3.759 3.960 -0.010 0.000 0.220 92 G HA3 -0.195 3.759 3.960 -0.010 0.000 0.220 92 G C 1.472 176.418 174.900 0.078 0.000 1.130 92 G CA 0.790 45.967 45.100 0.129 0.000 0.760 92 G HN 0.946 nan 8.290 nan 0.000 0.557 93 H N -0.626 118.506 119.070 0.103 0.000 2.428 93 H HA -0.035 4.515 4.556 -0.010 0.000 0.296 93 H C 2.680 178.073 175.328 0.109 0.000 1.062 93 H CA 1.056 57.160 56.048 0.092 0.000 1.350 93 H CB 0.010 29.819 29.762 0.078 0.000 1.403 93 H HN 0.351 nan 8.280 nan 0.000 0.533 94 C N 0.992 120.417 119.300 0.209 0.000 2.432 94 C HA -0.100 4.354 4.460 -0.010 0.000 0.277 94 C C 2.708 177.745 174.990 0.078 0.000 1.249 94 C CA 0.773 59.882 59.018 0.151 0.000 1.725 94 C CB -0.500 27.297 27.740 0.096 0.000 2.028 94 C HN 0.526 nan 8.230 nan 0.000 0.477 95 K N 0.384 120.806 120.400 0.037 0.000 2.026 95 K HA -0.230 4.083 4.320 -0.010 0.000 0.208 95 K C 2.138 178.741 176.600 0.005 0.000 1.048 95 K CA 1.678 57.959 56.287 -0.010 0.000 0.929 95 K CB -0.306 32.192 32.500 -0.003 0.000 0.713 95 K HN 0.402 nan 8.250 nan 0.000 0.439 96 Q N 0.323 120.138 119.800 0.026 0.000 2.170 96 Q HA -0.168 4.165 4.340 -0.010 0.000 0.203 96 Q C 1.641 177.708 176.000 0.113 0.000 0.976 96 Q CA 1.426 57.248 55.803 0.032 0.000 0.858 96 Q CB -0.178 28.549 28.738 -0.019 0.000 0.907 96 Q HN 0.295 nan 8.270 nan 0.000 0.433 97 F N -0.140 119.800 119.950 -0.017 0.000 2.615 97 F HA 0.260 4.781 4.527 -0.010 0.000 0.297 97 F C 1.715 177.516 175.800 0.002 0.000 1.124 97 F CA 0.588 58.590 58.000 0.004 0.000 1.451 97 F CB -0.515 38.491 39.000 0.009 0.000 1.103 97 F HN 0.137 nan 8.300 nan 0.000 0.569 98 A N 1.287 124.030 122.820 -0.129 0.000 1.908 98 A HA -0.123 4.191 4.320 -0.010 0.000 0.218 98 A C -0.225 177.225 177.584 -0.223 0.000 1.181 98 A CA 1.824 53.725 52.037 -0.227 0.000 0.627 98 A CB -2.083 16.813 19.000 -0.174 0.000 0.818 98 A HN 0.350 nan 8.150 nan 0.000 0.445 99 P HA -0.101 nan 4.420 nan 0.000 0.217 99 P C 1.342 178.544 177.300 -0.163 0.000 1.151 99 P CA 1.477 64.498 63.100 -0.132 0.000 0.828 99 P CB 0.068 31.721 31.700 -0.079 0.000 0.788 100 E N -1.310 118.770 120.200 -0.200 0.000 2.072 100 E HA -0.217 4.127 4.350 -0.010 0.000 0.191 100 E C 1.887 178.297 176.600 -0.318 0.000 0.985 100 E CA 1.046 57.331 56.400 -0.191 0.000 0.801 100 E CB -0.984 28.684 29.700 -0.054 0.000 0.750 100 E HN 0.133 nan 8.360 nan 0.000 0.452 101 Y N 1.320 121.136 120.300 -0.808 0.000 2.224 101 Y HA -0.118 4.427 4.550 -0.008 0.000 0.289 101 Y C 1.773 177.467 175.900 -0.343 0.000 1.146 101 Y CA 1.910 59.606 58.100 -0.672 0.000 1.182 101 Y CB -0.027 37.930 38.460 -0.838 0.000 0.983 101 Y HN 0.137 nan 8.280 nan 0.000 0.524 102 E N -0.264 119.781 120.200 -0.258 0.000 2.077 102 E HA -0.219 4.125 4.350 -0.010 0.000 0.193 102 E C 2.061 178.534 176.600 -0.212 0.000 0.989 102 E CA 1.475 57.739 56.400 -0.228 0.000 0.800 102 E CB -0.079 29.526 29.700 -0.158 0.000 0.746 102 E HN 0.447 nan 8.360 nan 0.000 0.452 103 K N 0.502 120.794 120.400 -0.179 0.000 2.057 103 K HA -0.112 4.202 4.320 -0.010 0.000 0.207 103 K C 2.127 178.633 176.600 -0.156 0.000 1.049 103 K CA 1.028 57.233 56.287 -0.137 0.000 0.931 103 K CB -0.119 32.324 32.500 -0.095 0.000 0.714 103 K HN 0.100 nan 8.250 nan 0.000 0.440 104 I N 1.175 121.626 120.570 -0.199 0.000 2.163 104 I HA -0.324 3.840 4.170 -0.010 0.000 0.243 104 I C 2.510 178.470 176.117 -0.261 0.000 1.085 104 I CA 1.272 62.445 61.300 -0.213 0.000 1.347 104 I CB -0.403 37.461 38.000 -0.225 0.000 1.044 104 I HN 0.180 nan 8.210 nan 0.000 0.408 105 A N 0.731 123.335 122.820 -0.359 0.000 1.902 105 A HA -0.215 4.099 4.320 -0.010 0.000 0.217 105 A C 2.096 179.566 177.584 -0.190 0.000 1.181 105 A CA 1.865 53.716 52.037 -0.310 0.000 0.623 105 A CB -0.705 18.091 19.000 -0.341 0.000 0.818 105 A HN 0.461 nan 8.150 nan 0.000 0.443 106 N N -0.328 118.274 118.700 -0.164 0.000 2.270 106 N HA -0.066 4.668 4.740 -0.010 0.000 0.181 106 N C 1.669 177.123 175.510 -0.093 0.000 1.016 106 N CA 1.400 54.381 53.050 -0.115 0.000 0.870 106 N CB -0.247 38.179 38.487 -0.101 0.000 0.979 106 N HN 0.522 nan 8.380 nan 0.000 0.431 107 I N 1.251 121.763 120.570 -0.098 0.000 2.202 107 I HA -0.207 3.957 4.170 -0.010 0.000 0.242 107 I C 2.107 178.180 176.117 -0.074 0.000 1.091 107 I CA 0.915 62.169 61.300 -0.076 0.000 1.368 107 I CB -0.120 37.838 38.000 -0.070 0.000 1.058 107 I HN 0.025 nan 8.210 nan 0.000 0.410 108 L N -0.022 121.146 121.223 -0.093 0.000 2.291 108 L HA -0.125 4.209 4.340 -0.010 0.000 0.214 108 L C 2.343 179.171 176.870 -0.071 0.000 1.120 108 L CA 0.947 55.737 54.840 -0.083 0.000 0.799 108 L CB -0.467 41.529 42.059 -0.103 0.000 0.925 108 L HN 0.156 nan 8.230 nan 0.000 0.446 109 K N -0.125 120.230 120.400 -0.075 0.000 2.211 109 K HA -0.116 4.198 4.320 -0.010 0.000 0.203 109 K C 0.958 177.531 176.600 -0.045 0.000 1.050 109 K CA 0.938 57.190 56.287 -0.058 0.000 0.945 109 K CB 0.116 32.578 32.500 -0.063 0.000 0.732 109 K HN 0.333 nan 8.250 nan 0.000 0.451 110 D N 0.665 121.037 120.400 -0.047 0.000 2.349 110 D HA 0.008 4.642 4.640 -0.010 0.000 0.214 110 D C -0.302 175.979 176.300 -0.032 0.000 1.063 110 D CA 0.334 54.312 54.000 -0.037 0.000 0.847 110 D CB 0.544 41.321 40.800 -0.038 0.000 0.933 110 D HN 0.221 nan 8.370 nan 0.000 0.513 111 K N 0.819 121.199 120.400 -0.034 0.000 2.090 111 K HA 0.284 4.598 4.320 -0.010 0.000 0.250 111 K C -0.262 176.323 176.600 -0.025 0.000 1.004 111 K CA -0.648 55.623 56.287 -0.028 0.000 0.919 111 K CB 1.223 33.705 32.500 -0.030 0.000 1.045 111 K HN -0.284 nan 8.250 nan 0.000 0.471 112 D N 2.282 122.670 120.400 -0.020 0.000 2.414 112 D HA 0.274 4.908 4.640 -0.010 0.000 0.232 112 D C -2.077 174.213 176.300 -0.016 0.000 1.070 112 D CA -1.722 52.268 54.000 -0.017 0.000 0.839 112 D CB 0.792 41.584 40.800 -0.014 0.000 1.079 112 D HN 0.340 nan 8.370 nan 0.000 0.521 113 P HA 0.450 nan 4.420 nan 0.000 0.279 113 P C -2.753 174.533 177.300 -0.024 0.000 1.252 113 P CA -1.401 61.687 63.100 -0.020 0.000 0.811 113 P CB 0.311 31.999 31.700 -0.020 0.000 1.035 114 P HA 0.220 nan 4.420 nan 0.000 0.269 114 P C -0.411 176.872 177.300 -0.028 0.000 1.215 114 P CA 0.206 63.290 63.100 -0.027 0.000 0.780 114 P CB 0.715 32.402 31.700 -0.022 0.000 0.898 115 I N 3.760 124.309 120.570 -0.035 0.000 2.362 115 I HA 0.278 4.442 4.170 -0.010 0.000 0.289 115 I C -2.103 174.000 176.117 -0.024 0.000 0.994 115 I CA -2.783 58.498 61.300 -0.032 0.000 1.158 115 I CB 1.949 39.920 38.000 -0.049 0.000 1.315 115 I HN 0.144 nan 8.210 nan 0.000 0.451 116 P HA 0.194 nan 4.420 nan 0.000 0.275 116 P C -0.836 176.463 177.300 -0.003 0.000 1.228 116 P CA -0.206 62.929 63.100 0.058 0.000 0.786 116 P CB 1.207 33.066 31.700 0.264 0.000 0.927 117 V N 1.890 121.758 119.914 -0.076 0.000 2.531 117 V HA 0.720 4.834 4.120 -0.010 0.000 0.301 117 V C -0.004 176.020 176.094 -0.117 0.000 1.034 117 V CA -0.605 61.610 62.300 -0.142 0.000 0.865 117 V CB 1.508 33.126 31.823 -0.341 0.000 0.995 117 V HN 0.809 nan 8.190 nan 0.000 0.424 118 A N 4.955 127.773 122.820 -0.002 0.000 2.454 118 A HA 0.944 5.258 4.320 -0.010 0.000 0.302 118 A C -0.754 176.894 177.584 0.106 0.000 1.079 118 A CA -0.842 51.189 52.037 -0.011 0.000 0.731 118 A CB 1.939 20.872 19.000 -0.111 0.000 1.299 118 A HN 0.861 nan 8.150 nan 0.000 0.413 119 K N 0.944 121.374 120.400 0.050 0.000 2.318 119 K HA 0.848 5.161 4.320 -0.010 0.000 0.249 119 K C -1.618 174.984 176.600 0.002 0.000 0.942 119 K CA -0.549 55.766 56.287 0.046 0.000 0.808 119 K CB 1.905 34.459 32.500 0.091 0.000 1.189 119 K HN 0.482 nan 8.250 nan 0.000 0.428 120 I N 1.536 122.044 120.570 -0.103 0.000 2.499 120 I HA 0.105 4.269 4.170 -0.010 0.000 0.288 120 I C -1.089 174.761 176.117 -0.444 0.000 1.048 120 I CA -0.853 60.303 61.300 -0.240 0.000 1.062 120 I CB 2.081 39.773 38.000 -0.515 0.000 1.238 120 I HN 0.716 nan 8.210 nan 0.000 0.426 121 D N 5.509 125.578 120.400 -0.550 0.000 2.374 121 D HA 0.257 4.891 4.640 -0.010 0.000 0.240 121 D C 0.965 176.989 176.300 -0.460 0.000 1.229 121 D CA -0.043 53.392 54.000 -0.942 0.000 0.895 121 D CB 1.591 42.027 40.800 -0.607 0.000 1.046 121 D HN 0.660 nan 8.370 nan 0.000 0.498 122 A N 3.009 125.591 122.820 -0.397 0.000 2.125 122 A HA -0.143 4.171 4.320 -0.010 0.000 0.219 122 A C 2.052 179.590 177.584 -0.076 0.000 1.156 122 A CA 1.796 53.794 52.037 -0.064 0.000 0.671 122 A CB -0.581 18.531 19.000 0.187 0.000 0.794 122 A HN 0.640 nan 8.150 nan 0.000 0.459 123 T N -2.602 111.821 114.554 -0.218 0.000 2.985 123 T HA -0.056 4.288 4.350 -0.010 0.000 0.266 123 T C 1.742 176.423 174.700 -0.032 0.000 1.076 123 T CA 1.689 63.739 62.100 -0.083 0.000 1.135 123 T CB -0.384 68.417 68.868 -0.112 0.000 0.890 123 T HN 0.592 nan 8.240 nan 0.000 0.480 124 S N 0.619 116.274 115.700 -0.075 0.000 2.505 124 S HA 0.575 5.039 4.470 -0.010 0.000 0.216 124 S C 1.360 175.955 174.600 -0.008 0.000 1.018 124 S CA -0.044 58.139 58.200 -0.029 0.000 0.911 124 S CB 0.052 63.230 63.200 -0.036 0.000 0.818 124 S HN 0.635 nan 8.310 nan 0.000 0.497 125 A N 2.079 124.890 122.820 -0.016 0.000 3.215 125 A HA 0.646 4.960 4.320 -0.010 0.000 0.269 125 A C 1.270 178.886 177.584 0.054 0.000 1.517 125 A CA -0.414 51.636 52.037 0.023 0.000 1.221 125 A CB -0.563 18.446 19.000 0.016 0.000 1.160 125 A HN 0.342 nan 8.150 nan 0.000 0.620 126 S N -0.246 115.485 115.700 0.053 0.000 2.383 126 S HA -0.160 4.304 4.470 -0.010 0.000 0.229 126 S C 1.851 176.491 174.600 0.068 0.000 1.030 126 S CA 1.537 59.776 58.200 0.064 0.000 1.002 126 S CB -0.395 62.842 63.200 0.061 0.000 0.829 126 S HN 0.481 nan 8.310 nan 0.000 0.467 127 V N 2.501 122.455 119.914 0.068 0.000 2.255 127 V HA -0.193 3.921 4.120 -0.010 0.000 0.247 127 V C 2.320 178.455 176.094 0.068 0.000 1.051 127 V CA 1.703 64.045 62.300 0.070 0.000 1.018 127 V CB -0.859 31.010 31.823 0.078 0.000 0.641 127 V HN 0.427 nan 8.190 nan 0.000 0.445 128 L N -0.034 121.240 121.223 0.085 0.000 2.017 128 L HA -0.173 4.161 4.340 -0.010 0.000 0.208 128 L C 2.766 179.764 176.870 0.214 0.000 1.073 128 L CA 1.643 56.575 54.840 0.154 0.000 0.745 128 L CB -0.887 41.243 42.059 0.119 0.000 0.894 128 L HN 0.376 nan 8.230 nan 0.000 0.432 129 A N -0.929 121.973 122.820 0.137 0.000 1.908 129 A HA -0.238 4.076 4.320 -0.010 0.000 0.218 129 A C 2.537 180.118 177.584 -0.004 0.000 1.181 129 A CA 2.166 54.224 52.037 0.036 0.000 0.627 129 A CB -0.690 18.358 19.000 0.079 0.000 0.818 129 A HN 0.346 nan 8.150 nan 0.000 0.445 130 S N -0.997 114.717 115.700 0.022 0.000 2.353 130 S HA -0.179 4.285 4.470 -0.010 0.000 0.222 130 S C 2.171 176.735 174.600 -0.061 0.000 1.035 130 S CA 1.456 59.654 58.200 -0.003 0.000 1.025 130 S CB -0.310 62.906 63.200 0.026 0.000 0.902 130 S HN 0.612 nan 8.310 nan 0.000 0.440 131 R N -0.820 119.625 120.500 -0.091 0.000 2.117 131 R HA -0.086 4.248 4.340 -0.010 0.000 0.243 131 R C 1.288 177.298 176.300 -0.484 0.000 1.143 131 R CA 1.624 57.549 56.100 -0.292 0.000 0.968 131 R CB -0.282 29.775 30.300 -0.405 0.000 0.863 131 R HN 0.427 nan 8.270 nan 0.000 0.444 132 F N -0.206 119.634 119.950 -0.183 0.000 2.695 132 F HA 0.109 4.630 4.527 -0.011 0.000 0.303 132 F C 0.143 175.791 175.800 -0.254 0.000 1.091 132 F CA -0.383 57.471 58.000 -0.245 0.000 1.300 132 F CB 0.298 39.029 39.000 -0.450 0.000 1.071 132 F HN -0.055 nan 8.300 nan 0.000 0.578 133 D N 1.503 121.847 120.400 -0.094 0.000 2.812 133 D HA -0.180 4.454 4.640 -0.010 0.000 0.237 133 D C -0.798 175.428 176.300 -0.124 0.000 1.162 133 D CA 0.222 54.168 54.000 -0.090 0.000 0.740 133 D CB -0.831 39.925 40.800 -0.073 0.000 1.000 133 D HN -0.020 nan 8.370 nan 0.000 0.416 134 V N 1.644 121.455 119.914 -0.171 0.000 2.383 134 V HA 0.438 4.552 4.120 -0.010 0.000 0.275 134 V C 1.467 177.461 176.094 -0.167 0.000 1.036 134 V CA 0.527 62.694 62.300 -0.223 0.000 0.889 134 V CB 1.581 33.200 31.823 -0.341 0.000 0.985 134 V HN 0.471 nan 8.190 nan 0.000 0.459 135 S N 2.521 118.082 115.700 -0.231 0.000 2.593 135 S HA 0.405 4.869 4.470 -0.010 0.000 0.235 135 S C 0.673 174.991 174.600 -0.470 0.000 1.059 135 S CA 0.254 58.313 58.200 -0.235 0.000 0.953 135 S CB 0.954 64.073 63.200 -0.136 0.000 0.897 135 S HN 0.893 nan 8.310 nan 0.000 0.507 136 G N -0.024 108.410 108.800 -0.611 0.000 2.642 136 G HA2 0.696 4.650 3.960 -0.010 0.000 0.293 136 G HA3 0.696 4.650 3.960 -0.010 0.000 0.293 136 G C -1.928 172.516 174.900 -0.759 0.000 1.341 136 G CA -0.900 43.786 45.100 -0.691 0.000 0.916 136 G HN 0.244 nan 8.290 nan 0.000 0.474 137 Y N -0.090 120.212 120.300 0.003 0.000 2.524 137 Y HA 0.541 5.084 4.550 -0.012 0.000 0.347 137 Y C -2.026 173.874 175.900 -0.001 0.000 1.005 137 Y CA -2.125 55.973 58.100 -0.003 0.000 1.025 137 Y CB 2.345 40.771 38.460 -0.056 0.000 1.275 137 Y HN 0.363 nan 8.280 nan 0.000 0.460 138 P HA 0.188 nan 4.420 nan 0.000 0.275 138 P C -0.721 176.634 177.300 0.093 0.000 1.227 138 P CA -0.298 62.897 63.100 0.158 0.000 0.781 138 P CB 1.092 32.824 31.700 0.053 0.000 0.906 139 T N 3.322 117.980 114.554 0.173 0.000 2.779 139 T HA 0.523 4.867 4.350 -0.010 0.000 0.280 139 T C 0.287 175.126 174.700 0.232 0.000 0.987 139 T CA -0.264 61.919 62.100 0.139 0.000 0.966 139 T CB 0.275 69.188 68.868 0.075 0.000 0.933 139 T HN 0.209 nan 8.240 nan 0.000 0.442 140 I N 3.631 124.319 120.570 0.196 0.000 2.412 140 I HA 0.491 4.655 4.170 -0.010 0.000 0.296 140 I C 0.173 176.446 176.117 0.259 0.000 0.987 140 I CA -0.719 60.715 61.300 0.224 0.000 1.180 140 I CB 1.295 39.422 38.000 0.212 0.000 1.340 140 I HN 0.292 nan 8.210 nan 0.000 0.455 141 K N 6.529 127.073 120.400 0.240 0.000 2.469 141 K HA 0.662 4.976 4.320 -0.010 0.000 0.254 141 K C -1.299 175.398 176.600 0.161 0.000 0.939 141 K CA -0.805 55.617 56.287 0.226 0.000 0.812 141 K CB 3.093 35.749 32.500 0.260 0.000 1.301 141 K HN 0.424 nan 8.250 nan 0.000 0.433 142 I N 2.449 123.101 120.570 0.136 0.000 2.378 142 I HA 0.244 4.408 4.170 -0.010 0.000 0.291 142 I C -0.784 175.398 176.117 0.109 0.000 0.992 142 I CA -1.020 60.320 61.300 0.067 0.000 1.154 142 I CB 1.414 39.393 38.000 -0.035 0.000 1.315 142 I HN 0.271 nan 8.210 nan 0.000 0.448 143 L N 7.254 128.549 121.223 0.120 0.000 2.257 143 L HA 0.421 4.755 4.340 -0.010 0.000 0.290 143 L C -0.378 176.548 176.870 0.094 0.000 1.044 143 L CA -0.211 54.732 54.840 0.172 0.000 0.810 143 L CB 0.504 42.701 42.059 0.231 0.000 1.193 143 L HN 0.380 nan 8.230 nan 0.000 0.425 144 K N 4.549 125.012 120.400 0.105 0.000 2.339 144 K HA 0.386 4.700 4.320 -0.010 0.000 0.264 144 K C -0.277 176.404 176.600 0.134 0.000 0.986 144 K CA -0.357 55.981 56.287 0.085 0.000 0.866 144 K CB 0.671 33.213 32.500 0.071 0.000 1.103 144 K HN 0.425 nan 8.250 nan 0.000 0.441 145 K N 3.431 123.889 120.400 0.096 0.000 3.177 145 K HA -0.272 4.042 4.320 -0.010 0.000 0.266 145 K C 0.572 177.235 176.600 0.105 0.000 0.937 145 K CA 0.786 57.126 56.287 0.089 0.000 0.702 145 K CB -1.817 30.742 32.500 0.099 0.000 1.365 145 K HN 1.119 nan 8.250 nan 0.000 0.466 146 G N -0.447 108.424 108.800 0.119 0.000 2.184 146 G HA2 -0.378 3.575 3.960 -0.010 0.000 0.264 146 G HA3 -0.378 3.575 3.960 -0.010 0.000 0.264 146 G C -0.064 174.951 174.900 0.191 0.000 0.975 146 G CA 0.689 45.882 45.100 0.155 0.000 0.642 146 G HN 0.471 nan 8.290 nan 0.000 0.536 147 Q N 0.184 120.096 119.800 0.187 0.000 2.274 147 Q HA 0.694 5.028 4.340 -0.010 0.000 0.260 147 Q C 0.184 176.330 176.000 0.244 0.000 0.974 147 Q CA -0.140 55.779 55.803 0.192 0.000 0.876 147 Q CB 1.551 30.385 28.738 0.159 0.000 1.297 147 Q HN 0.715 nan 8.270 nan 0.000 0.446 148 A N 2.448 125.428 122.820 0.266 0.000 2.409 148 A HA 0.409 4.723 4.320 -0.010 0.000 0.262 148 A C -0.499 177.234 177.584 0.248 0.000 1.113 148 A CA -0.416 51.818 52.037 0.328 0.000 0.790 148 A CB 0.501 19.750 19.000 0.415 0.000 1.046 148 A HN 0.508 nan 8.150 nan 0.000 0.496 149 V N 2.548 122.601 119.914 0.232 0.000 2.417 149 V HA 0.470 4.584 4.120 -0.010 0.000 0.291 149 V C -0.864 175.352 176.094 0.203 0.000 1.024 149 V CA -0.955 61.478 62.300 0.222 0.000 0.861 149 V CB 1.419 33.383 31.823 0.235 0.000 0.985 149 V HN 0.804 nan 8.190 nan 0.000 0.436 150 D N 4.737 125.246 120.400 0.182 0.000 2.389 150 D HA 0.197 4.831 4.640 -0.010 0.000 0.247 150 D C -0.876 175.539 176.300 0.191 0.000 1.128 150 D CA 0.653 54.749 54.000 0.160 0.000 0.884 150 D CB 0.987 41.845 40.800 0.098 0.000 1.194 150 D HN 0.751 nan 8.370 nan 0.000 0.441 151 Y N 1.867 122.207 120.300 0.065 0.000 2.334 151 Y HA 0.189 4.733 4.550 -0.010 0.000 0.336 151 Y C 0.426 176.342 175.900 0.027 0.000 0.960 151 Y CA -0.423 57.707 58.100 0.050 0.000 1.164 151 Y CB 1.070 39.563 38.460 0.055 0.000 1.155 151 Y HN 0.225 nan 8.280 nan 0.000 0.478 152 E N 3.577 123.449 120.200 -0.548 0.000 2.538 152 E HA 0.209 4.553 4.350 -0.010 0.000 0.207 152 E C 0.761 177.031 176.600 -0.550 0.000 1.002 152 E CA 0.088 56.246 56.400 -0.404 0.000 0.952 152 E CB 0.901 30.481 29.700 -0.199 0.000 1.031 152 E HN 0.855 nan 8.360 nan 0.000 0.476 153 G N 1.587 109.705 108.800 -1.137 0.000 2.510 153 G HA2 0.238 4.192 3.960 -0.010 0.000 0.280 153 G HA3 0.238 4.192 3.960 -0.010 0.000 0.280 153 G C 0.243 174.974 174.900 -0.281 0.000 1.386 153 G CA -0.187 44.515 45.100 -0.663 0.000 1.047 153 G HN 0.142 nan 8.290 nan 0.000 0.527 154 S N -1.436 114.267 115.700 0.006 0.000 2.593 154 S HA 0.269 4.733 4.470 -0.010 0.000 0.269 154 S C 0.357 175.076 174.600 0.199 0.000 1.334 154 S CA -0.468 57.781 58.200 0.080 0.000 1.015 154 S CB 1.160 64.410 63.200 0.084 0.000 0.912 154 S HN 0.479 nan 8.310 nan 0.000 0.541 155 R N 1.556 122.099 120.500 0.073 0.000 4.518 155 R HA 0.220 4.554 4.340 -0.010 0.000 0.243 155 R C -0.095 176.339 176.300 0.223 0.000 1.720 155 R CA -0.080 56.022 56.100 0.004 0.000 1.526 155 R CB -0.421 29.643 30.300 -0.393 0.000 1.425 155 R HN 0.844 nan 8.270 nan 0.000 0.787 156 T N -4.096 110.596 114.554 0.231 0.000 2.887 156 T HA 0.104 4.448 4.350 -0.010 0.000 0.288 156 T C 1.004 175.812 174.700 0.180 0.000 1.021 156 T CA -0.965 61.256 62.100 0.201 0.000 1.000 156 T CB 2.322 71.271 68.868 0.134 0.000 1.034 156 T HN 0.253 nan 8.240 nan 0.000 0.467 157 Q N 1.196 121.078 119.800 0.136 0.000 2.062 157 Q HA -0.292 4.042 4.340 -0.010 0.000 0.209 157 Q C 1.981 178.013 176.000 0.053 0.000 0.996 157 Q CA 2.723 58.569 55.803 0.072 0.000 0.859 157 Q CB -0.230 28.527 28.738 0.033 0.000 0.920 157 Q HN 0.955 nan 8.270 nan 0.000 0.415 158 E N -0.172 120.062 120.200 0.057 0.000 2.085 158 E HA -0.261 4.083 4.350 -0.010 0.000 0.194 158 E C 1.924 178.559 176.600 0.059 0.000 0.994 158 E CA 1.489 57.917 56.400 0.047 0.000 0.801 158 E CB -0.369 29.358 29.700 0.045 0.000 0.743 158 E HN 0.511 nan 8.360 nan 0.000 0.453 159 E N 0.663 120.919 120.200 0.094 0.000 2.072 159 E HA -0.113 4.231 4.350 -0.010 0.000 0.190 159 E C 2.211 178.875 176.600 0.107 0.000 0.982 159 E CA 0.860 57.340 56.400 0.132 0.000 0.803 159 E CB 0.003 29.827 29.700 0.206 0.000 0.755 159 E HN 0.365 nan 8.360 nan 0.000 0.453 160 I N 0.386 120.979 120.570 0.040 0.000 2.252 160 I HA -0.236 3.928 4.170 -0.010 0.000 0.245 160 I C 2.335 178.387 176.117 -0.108 0.000 1.102 160 I CA 0.562 61.766 61.300 -0.161 0.000 1.385 160 I CB -0.067 37.849 38.000 -0.141 0.000 1.064 160 I HN 0.049 nan 8.210 nan 0.000 0.414 161 V N 1.106 120.992 119.914 -0.046 0.000 2.295 161 V HA -0.322 3.792 4.120 -0.010 0.000 0.246 161 V C 2.741 178.813 176.094 -0.036 0.000 1.049 161 V CA 2.064 64.335 62.300 -0.048 0.000 1.024 161 V CB -1.072 30.730 31.823 -0.035 0.000 0.648 161 V HN 0.504 nan 8.190 nan 0.000 0.447 162 A N -0.173 122.643 122.820 -0.006 0.000 1.908 162 A HA -0.291 4.023 4.320 -0.010 0.000 0.218 162 A C 2.231 179.817 177.584 0.002 0.000 1.181 162 A CA 2.459 54.502 52.037 0.009 0.000 0.627 162 A CB -0.475 18.547 19.000 0.036 0.000 0.818 162 A HN 0.466 nan 8.150 nan 0.000 0.445 163 K N -0.377 120.026 120.400 0.005 0.000 2.076 163 K HA 0.030 4.344 4.320 -0.010 0.000 0.204 163 K C 1.737 178.281 176.600 -0.092 0.000 1.051 163 K CA 1.445 57.736 56.287 0.006 0.000 0.949 163 K CB -0.693 31.866 32.500 0.098 0.000 0.726 163 K HN 0.162 nan 8.250 nan 0.000 0.443 164 V N 1.346 121.190 119.914 -0.117 0.000 2.282 164 V HA -0.302 3.812 4.120 -0.010 0.000 0.249 164 V C 2.355 178.369 176.094 -0.134 0.000 1.057 164 V CA 2.249 64.464 62.300 -0.141 0.000 1.032 164 V CB -0.438 31.312 31.823 -0.120 0.000 0.645 164 V HN 0.329 nan 8.190 nan 0.000 0.447 165 R N -0.414 120.033 120.500 -0.089 0.000 2.091 165 R HA -0.220 4.114 4.340 -0.010 0.000 0.238 165 R C 2.401 178.659 176.300 -0.070 0.000 1.136 165 R CA 1.848 57.908 56.100 -0.066 0.000 0.959 165 R CB -0.376 29.903 30.300 -0.036 0.000 0.856 165 R HN 0.672 nan 8.270 nan 0.000 0.437 166 E N 0.591 120.750 120.200 -0.069 0.000 2.038 166 E HA -0.202 4.142 4.350 -0.010 0.000 0.195 166 E C 1.958 178.422 176.600 -0.226 0.000 1.000 166 E CA 1.724 58.092 56.400 -0.054 0.000 0.803 166 E CB -0.023 29.678 29.700 0.003 0.000 0.750 166 E HN 0.226 nan 8.360 nan 0.000 0.448 167 V N 0.689 120.304 119.914 -0.499 0.000 2.626 167 V HA -0.160 3.954 4.120 -0.010 0.000 0.252 167 V C 2.167 177.959 176.094 -0.504 0.000 1.067 167 V CA 2.304 63.955 62.300 -1.083 0.000 1.081 167 V CB -0.453 30.477 31.823 -1.489 0.000 0.686 167 V HN 0.456 nan 8.190 nan 0.000 0.468 168 S N -0.430 115.120 115.700 -0.251 0.000 2.474 168 S HA -0.076 4.388 4.470 -0.010 0.000 0.235 168 S C 1.090 175.679 174.600 -0.018 0.000 0.997 168 S CA 0.250 58.385 58.200 -0.108 0.000 0.949 168 S CB -0.639 62.511 63.200 -0.083 0.000 0.766 168 S HN 0.724 nan 8.310 nan 0.000 0.517 169 Q N 2.206 122.018 119.800 0.019 0.000 2.361 169 Q HA 0.181 4.515 4.340 -0.010 0.000 0.276 169 Q C -1.542 174.537 176.000 0.133 0.000 1.022 169 Q CA -1.755 54.099 55.803 0.085 0.000 0.898 169 Q CB 0.181 28.992 28.738 0.122 0.000 1.246 169 Q HN 0.275 nan 8.270 nan 0.000 0.410 170 P HA -0.129 nan 4.420 nan 0.000 0.223 170 P C 0.308 177.677 177.300 0.115 0.000 1.151 170 P CA 1.138 64.295 63.100 0.094 0.000 0.787 170 P CB 0.353 32.088 31.700 0.059 0.000 0.788 171 D N -2.491 117.982 120.400 0.121 0.000 2.340 171 D HA -0.051 4.583 4.640 -0.010 0.000 0.217 171 D C 0.190 176.567 176.300 0.128 0.000 1.081 171 D CA -0.731 53.328 54.000 0.099 0.000 0.842 171 D CB -0.900 39.939 40.800 0.064 0.000 0.934 171 D HN 0.128 nan 8.370 nan 0.000 0.511 172 W N 3.166 124.478 121.300 0.020 0.000 2.216 172 W HA 0.318 4.972 4.660 -0.011 0.000 0.326 172 W C -0.159 176.375 176.519 0.025 0.000 1.319 172 W CA 0.253 57.613 57.345 0.024 0.000 1.213 172 W CB 0.798 30.276 29.460 0.029 0.000 1.171 172 W HN -0.088 nan 8.180 nan 0.000 0.557 173 T N 5.423 119.472 114.554 -0.842 0.000 2.876 173 T HA 0.547 4.891 4.350 -0.010 0.000 0.289 173 T C -2.450 171.359 174.700 -1.485 0.000 1.014 173 T CA -2.102 59.491 62.100 -0.846 0.000 0.986 173 T CB 1.605 70.232 68.868 -0.401 0.000 1.021 173 T HN 0.322 nan 8.240 nan 0.000 0.458 174 P HA 0.263 nan 4.420 nan 0.000 0.270 174 P C -2.421 174.664 177.300 -0.358 0.000 1.223 174 P CA -1.122 61.599 63.100 -0.631 0.000 0.785 174 P CB -0.862 30.749 31.700 -0.148 0.000 0.923 175 P HA 0.082 nan 4.420 nan 0.000 0.265 175 P C -2.153 175.089 177.300 -0.097 0.000 1.187 175 P CA -0.542 62.489 63.100 -0.114 0.000 0.766 175 P CB -1.101 30.574 31.700 -0.042 0.000 0.820 176 P HA 0.175 nan 4.420 nan 0.000 0.275 176 P C -0.318 176.951 177.300 -0.051 0.000 1.228 176 P CA 0.023 63.081 63.100 -0.070 0.000 0.786 176 P CB 1.142 32.802 31.700 -0.066 0.000 0.927 177 E N 0.686 120.859 120.200 -0.044 0.000 2.214 177 E HA 0.178 4.522 4.350 -0.010 0.000 0.274 177 E C 0.801 177.376 176.600 -0.041 0.000 0.977 177 E CA -0.964 55.413 56.400 -0.038 0.000 0.827 177 E CB 1.640 31.321 29.700 -0.031 0.000 1.130 177 E HN 0.059 nan 8.360 nan 0.000 0.394 178 V N 1.242 121.129 119.914 -0.046 0.000 2.548 178 V HA -0.120 3.994 4.120 -0.010 0.000 0.249 178 V C 1.367 177.428 176.094 -0.056 0.000 1.055 178 V CA 1.387 63.654 62.300 -0.054 0.000 1.065 178 V CB -0.105 31.679 31.823 -0.065 0.000 0.681 178 V HN 0.729 nan 8.190 nan 0.000 0.462 179 T N 1.955 116.481 114.554 -0.045 0.000 2.853 179 T HA 0.237 4.581 4.350 -0.010 0.000 0.298 179 T C -0.202 174.487 174.700 -0.019 0.000 0.978 179 T CA -0.241 61.845 62.100 -0.023 0.000 1.152 179 T CB -0.259 68.637 68.868 0.047 0.000 0.914 179 T HN 0.211 nan 8.240 nan 0.000 0.539 180 L N 5.317 126.522 121.223 -0.030 0.000 2.416 180 L HA 0.326 4.660 4.340 -0.010 0.000 0.272 180 L C 0.244 177.097 176.870 -0.028 0.000 1.161 180 L CA -0.818 53.997 54.840 -0.041 0.000 0.845 180 L CB 0.931 42.947 42.059 -0.072 0.000 1.119 180 L HN 0.360 nan 8.230 nan 0.000 0.464 181 V N 5.370 125.271 119.914 -0.021 0.000 2.385 181 V HA 0.296 4.410 4.120 -0.010 0.000 0.269 181 V C 0.307 176.394 176.094 -0.012 0.000 1.043 181 V CA -0.275 62.024 62.300 -0.002 0.000 0.906 181 V CB 1.190 33.021 31.823 0.012 0.000 0.995 181 V HN 0.471 nan 8.190 nan 0.000 0.467 182 L N 5.680 126.898 121.223 -0.008 0.000 2.325 182 L HA 0.793 5.126 4.340 -0.010 0.000 0.278 182 L C 0.426 177.340 176.870 0.074 0.000 1.023 182 L CA -0.247 54.609 54.840 0.027 0.000 0.811 182 L CB 2.030 44.104 42.059 0.025 0.000 1.249 182 L HN 0.776 nan 8.230 nan 0.000 0.431 183 T N -2.699 111.915 114.554 0.099 0.000 2.804 183 T HA 0.285 4.629 4.350 -0.010 0.000 0.290 183 T C 0.618 175.392 174.700 0.122 0.000 1.099 183 T CA -0.923 61.228 62.100 0.085 0.000 1.011 183 T CB 1.697 70.594 68.868 0.049 0.000 1.291 183 T HN 0.678 nan 8.240 nan 0.000 0.523 184 K N 0.122 120.571 120.400 0.081 0.000 2.280 184 K HA -0.104 4.210 4.320 -0.010 0.000 0.202 184 K C 1.203 177.859 176.600 0.093 0.000 1.047 184 K CA 1.468 57.803 56.287 0.080 0.000 0.942 184 K CB -0.219 32.303 32.500 0.038 0.000 0.739 184 K HN 0.532 nan 8.250 nan 0.000 0.457 185 E N 1.738 121.983 120.200 0.075 0.000 2.107 185 E HA -0.125 4.218 4.350 -0.010 0.000 0.191 185 E C 1.290 177.929 176.600 0.065 0.000 0.982 185 E CA 1.489 57.925 56.400 0.058 0.000 0.809 185 E CB -0.002 29.721 29.700 0.038 0.000 0.756 185 E HN 0.667 nan 8.360 nan 0.000 0.459 186 N N -1.014 117.732 118.700 0.077 0.000 2.159 186 N HA -0.016 4.718 4.740 -0.010 0.000 0.217 186 N C 1.002 176.543 175.510 0.050 0.000 1.223 186 N CA -0.232 52.845 53.050 0.046 0.000 0.896 186 N CB -0.595 37.896 38.487 0.008 0.000 1.064 186 N HN 0.101 nan 8.380 nan 0.000 0.518 187 F N 2.078 122.012 119.950 -0.027 0.000 2.069 187 F HA -0.126 4.395 4.527 -0.011 0.000 0.298 187 F C 1.573 177.338 175.800 -0.059 0.000 1.113 187 F CA 1.814 59.782 58.000 -0.053 0.000 1.214 187 F CB 0.003 39.001 39.000 -0.004 0.000 0.978 187 F HN -0.096 nan 8.300 nan 0.000 0.474 188 D N 0.214 120.772 120.400 0.264 0.000 2.144 188 D HA -0.169 4.465 4.640 -0.010 0.000 0.199 188 D C 2.107 178.406 176.300 -0.002 0.000 0.984 188 D CA 1.586 55.678 54.000 0.153 0.000 0.834 188 D CB -0.371 40.548 40.800 0.198 0.000 0.955 188 D HN 0.532 nan 8.370 nan 0.000 0.465 189 E N 0.313 120.508 120.200 -0.007 0.000 2.077 189 E HA -0.109 4.235 4.350 -0.010 0.000 0.193 189 E C 2.333 178.882 176.600 -0.085 0.000 0.989 189 E CA 0.589 56.971 56.400 -0.031 0.000 0.800 189 E CB 0.160 29.851 29.700 -0.017 0.000 0.746 189 E HN 0.088 nan 8.360 nan 0.000 0.452 190 V N 0.811 120.636 119.914 -0.149 0.000 2.270 190 V HA -0.203 3.910 4.120 -0.010 0.000 0.245 190 V C 2.323 178.261 176.094 -0.260 0.000 1.043 190 V CA 1.256 63.435 62.300 -0.202 0.000 1.014 190 V CB -0.322 31.352 31.823 -0.249 0.000 0.645 190 V HN 0.122 nan 8.190 nan 0.000 0.447 191 V N 0.726 120.385 119.914 -0.426 0.000 2.427 191 V HA -0.201 3.913 4.120 -0.010 0.000 0.248 191 V C 2.266 178.257 176.094 -0.172 0.000 1.051 191 V CA 1.968 63.992 62.300 -0.461 0.000 1.048 191 V CB -0.840 30.418 31.823 -0.942 0.000 0.666 191 V HN 0.551 nan 8.190 nan 0.000 0.456 192 N N 0.022 118.666 118.700 -0.094 0.000 2.331 192 N HA -0.132 4.602 4.740 -0.010 0.000 0.180 192 N C 1.509 177.017 175.510 -0.003 0.000 1.019 192 N CA 1.377 54.426 53.050 -0.002 0.000 0.881 192 N CB -0.236 38.266 38.487 0.025 0.000 0.972 192 N HN 0.577 nan 8.380 nan 0.000 0.435 193 D N -0.436 119.944 120.400 -0.034 0.000 2.354 193 D HA 0.176 4.810 4.640 -0.010 0.000 0.209 193 D C -0.148 176.139 176.300 -0.022 0.000 1.015 193 D CA -0.048 53.938 54.000 -0.023 0.000 0.867 193 D CB 0.223 41.004 40.800 -0.032 0.000 0.933 193 D HN 0.148 nan 8.370 nan 0.000 0.520 194 A N 0.334 123.134 122.820 -0.034 0.000 2.320 194 A HA 0.216 4.530 4.320 -0.010 0.000 0.287 194 A C 0.814 178.407 177.584 0.015 0.000 1.181 194 A CA -0.522 51.501 52.037 -0.024 0.000 0.831 194 A CB 0.676 19.645 19.000 -0.053 0.000 1.102 194 A HN 0.016 nan 8.150 nan 0.000 0.513 195 D N 0.861 121.271 120.400 0.018 0.000 2.104 195 D HA -0.080 4.553 4.640 -0.010 0.000 0.194 195 D C 0.462 176.797 176.300 0.059 0.000 0.994 195 D CA 1.917 55.938 54.000 0.035 0.000 0.830 195 D CB 0.102 40.913 40.800 0.018 0.000 0.959 195 D HN 0.594 nan 8.370 nan 0.000 0.452 196 I N -0.620 119.980 120.570 0.051 0.000 2.722 196 I HA 0.431 4.595 4.170 -0.010 0.000 0.295 196 I C -1.813 174.344 176.117 0.067 0.000 1.161 196 I CA -0.830 60.519 61.300 0.083 0.000 1.032 196 I CB 2.449 40.486 38.000 0.062 0.000 1.244 196 I HN -0.199 nan 8.210 nan 0.000 0.421 197 I N 7.243 127.880 120.570 0.112 0.000 2.743 197 I HA 0.392 4.555 4.170 -0.010 0.000 0.292 197 I C -2.122 174.075 176.117 0.133 0.000 1.343 197 I CA -0.570 60.766 61.300 0.059 0.000 1.038 197 I CB 1.978 39.958 38.000 -0.034 0.000 1.311 197 I HN 0.536 nan 8.210 nan 0.000 0.426 198 L N 7.774 129.037 121.223 0.067 0.000 2.309 198 L HA 0.698 5.032 4.340 -0.010 0.000 0.282 198 L C -1.305 175.640 176.870 0.125 0.000 1.036 198 L CA -0.694 54.199 54.840 0.088 0.000 0.806 198 L CB 1.752 43.784 42.059 -0.046 0.000 1.220 198 L HN 0.413 nan 8.230 nan 0.000 0.429 199 V N 4.146 124.169 119.914 0.181 0.000 2.531 199 V HA 0.334 4.447 4.120 -0.010 0.000 0.301 199 V C -0.306 175.817 176.094 0.047 0.000 1.034 199 V CA -0.740 61.606 62.300 0.076 0.000 0.865 199 V CB 1.818 33.654 31.823 0.023 0.000 0.995 199 V HN 0.725 nan 8.190 nan 0.000 0.424 200 E N 3.947 124.078 120.200 -0.116 0.000 2.134 200 E HA 0.480 4.824 4.350 -0.010 0.000 0.278 200 E C -1.660 174.878 176.600 -0.104 0.000 0.959 200 E CA -0.567 55.733 56.400 -0.167 0.000 0.783 200 E CB 0.945 30.270 29.700 -0.624 0.000 1.095 200 E HN 0.513 nan 8.360 nan 0.000 0.399 201 F N 5.346 125.347 119.950 0.084 0.000 2.391 201 F HA 0.289 4.810 4.527 -0.011 0.000 0.359 201 F C -0.253 175.636 175.800 0.147 0.000 1.122 201 F CA -0.542 57.522 58.000 0.106 0.000 1.120 201 F CB 0.479 39.558 39.000 0.132 0.000 1.142 201 F HN 0.363 nan 8.300 nan 0.000 0.483 202 Y N 0.939 121.241 120.300 0.003 0.000 2.576 202 Y HA 0.916 5.460 4.550 -0.010 0.000 0.346 202 Y C -1.270 174.246 175.900 -0.641 0.000 1.018 202 Y CA -2.067 55.848 58.100 -0.309 0.000 1.050 202 Y CB 1.349 39.622 38.460 -0.312 0.000 1.280 202 Y HN 0.599 nan 8.280 nan 0.000 0.474 203 A N 2.797 124.959 122.820 -1.096 0.000 2.330 203 A HA 0.624 4.938 4.320 -0.010 0.000 0.313 203 A C -2.465 174.690 177.584 -0.714 0.000 1.124 203 A CA -2.139 49.191 52.037 -1.179 0.000 0.774 203 A CB 1.151 18.909 19.000 -2.071 0.000 1.198 203 A HN 0.665 nan 8.150 nan 0.000 0.465 204 P HA -0.151 nan 4.420 nan 0.000 0.219 204 P C 1.294 178.540 177.300 -0.089 0.000 1.146 204 P CA 1.333 64.387 63.100 -0.077 0.000 0.808 204 P CB 0.031 31.750 31.700 0.033 0.000 0.779 205 W N -2.128 119.129 121.300 -0.072 0.000 2.800 205 W HA 0.134 4.788 4.660 -0.011 0.000 0.249 205 W C -0.070 176.414 176.519 -0.059 0.000 1.294 205 W CA -0.420 56.898 57.345 -0.044 0.000 1.402 205 W CB -1.228 28.219 29.460 -0.022 0.000 1.126 205 W HN -0.124 nan 8.180 nan 0.000 0.652 206 C N 3.986 123.038 119.300 -0.413 0.000 2.442 206 C HA 0.503 4.956 4.460 -0.010 0.000 0.362 206 C C 2.148 177.008 174.990 -0.218 0.000 1.242 206 C CA 0.644 59.416 59.018 -0.410 0.000 1.741 206 C CB -0.105 27.062 27.740 -0.955 0.000 2.378 206 C HN 0.478 nan 8.230 nan 0.000 0.549 207 G N 3.858 112.648 108.800 -0.016 0.000 2.403 207 G HA2 -0.153 3.801 3.960 -0.010 0.000 0.216 207 G HA3 -0.153 3.801 3.960 -0.010 0.000 0.216 207 G C 1.566 176.445 174.900 -0.035 0.000 1.154 207 G CA 1.046 46.138 45.100 -0.013 0.000 0.784 207 G HN 0.976 nan 8.290 nan 0.000 0.538 208 H N -0.634 118.450 119.070 0.023 0.000 2.491 208 H HA -0.006 4.544 4.556 -0.011 0.000 0.290 208 H C 2.244 177.566 175.328 -0.010 0.000 1.050 208 H CA 1.106 57.164 56.048 0.017 0.000 1.309 208 H CB -0.833 28.956 29.762 0.045 0.000 1.392 208 H HN 0.268 nan 8.280 nan 0.000 0.554 209 C N 1.943 121.022 119.300 -0.367 0.000 2.425 209 C HA -0.065 4.389 4.460 -0.010 0.000 0.277 209 C C 2.684 177.583 174.990 -0.151 0.000 1.280 209 C CA 0.800 59.670 59.018 -0.246 0.000 1.744 209 C CB -0.380 27.157 27.740 -0.337 0.000 1.989 209 C HN 0.548 nan 8.230 nan 0.000 0.491 210 K N 1.259 121.563 120.400 -0.160 0.000 2.211 210 K HA -0.185 4.129 4.320 -0.010 0.000 0.204 210 K C 1.852 178.390 176.600 -0.103 0.000 1.047 210 K CA 0.956 57.150 56.287 -0.155 0.000 0.935 210 K CB -0.484 31.905 32.500 -0.183 0.000 0.728 210 K HN 0.566 nan 8.250 nan 0.000 0.452 211 K N 0.929 121.293 120.400 -0.059 0.000 2.113 211 K HA -0.110 4.204 4.320 -0.010 0.000 0.208 211 K C 1.624 178.211 176.600 -0.022 0.000 1.047 211 K CA 1.162 57.431 56.287 -0.030 0.000 0.928 211 K CB 0.094 32.597 32.500 0.005 0.000 0.716 211 K HN 0.126 nan 8.250 nan 0.000 0.446 212 L N -1.480 119.731 121.223 -0.020 0.000 2.858 212 L HA 0.246 4.580 4.340 -0.010 0.000 0.251 212 L C 1.897 178.762 176.870 -0.008 0.000 1.149 212 L CA 0.065 54.906 54.840 0.002 0.000 0.955 212 L CB 0.342 42.423 42.059 0.035 0.000 1.289 212 L HN 0.034 nan 8.230 nan 0.000 0.542 213 A N 2.009 124.788 122.820 -0.069 0.000 1.927 213 A HA -0.157 4.157 4.320 -0.010 0.000 0.220 213 A C 0.017 177.582 177.584 -0.032 0.000 1.185 213 A CA 2.034 54.009 52.037 -0.103 0.000 0.639 213 A CB -1.647 17.237 19.000 -0.192 0.000 0.820 213 A HN 0.305 nan 8.150 nan 0.000 0.451 214 P HA -0.143 nan 4.420 nan 0.000 0.217 214 P C 0.952 178.261 177.300 0.015 0.000 1.150 214 P CA 1.143 64.237 63.100 -0.010 0.000 0.832 214 P CB -0.178 31.511 31.700 -0.017 0.000 0.787 215 E N -1.054 119.164 120.200 0.030 0.000 2.153 215 E HA -0.202 4.141 4.350 -0.010 0.000 0.194 215 E C 2.084 178.713 176.600 0.047 0.000 0.988 215 E CA 0.970 57.394 56.400 0.039 0.000 0.811 215 E CB -0.773 28.960 29.700 0.055 0.000 0.746 215 E HN 0.377 nan 8.360 nan 0.000 0.466 216 Y N 1.912 122.173 120.300 -0.066 0.000 2.184 216 Y HA -0.195 4.349 4.550 -0.011 0.000 0.290 216 Y C 2.507 178.357 175.900 -0.084 0.000 1.129 216 Y CA 1.908 59.956 58.100 -0.086 0.000 1.144 216 Y CB 0.071 38.463 38.460 -0.113 0.000 0.995 216 Y HN -0.054 nan 8.280 nan 0.000 0.513 217 E N 0.711 120.938 120.200 0.045 0.000 2.077 217 E HA -0.189 4.155 4.350 -0.010 0.000 0.193 217 E C 1.956 178.513 176.600 -0.072 0.000 0.989 217 E CA 1.794 58.176 56.400 -0.030 0.000 0.800 217 E CB -0.193 29.504 29.700 -0.005 0.000 0.746 217 E HN 0.411 nan 8.360 nan 0.000 0.452 218 K N -0.164 120.206 120.400 -0.050 0.000 2.057 218 K HA -0.097 4.217 4.320 -0.010 0.000 0.207 218 K C 2.165 178.716 176.600 -0.081 0.000 1.049 218 K CA 1.202 57.459 56.287 -0.050 0.000 0.931 218 K CB -0.246 32.241 32.500 -0.023 0.000 0.714 218 K HN 0.202 nan 8.250 nan 0.000 0.440 219 A N 1.577 124.324 122.820 -0.122 0.000 1.898 219 A HA -0.090 4.224 4.320 -0.010 0.000 0.216 219 A C 2.391 179.854 177.584 -0.201 0.000 1.181 219 A CA 1.741 53.681 52.037 -0.162 0.000 0.620 219 A CB -0.611 18.260 19.000 -0.214 0.000 0.819 219 A HN 0.329 nan 8.150 nan 0.000 0.442 220 A N 1.115 123.778 122.820 -0.261 0.000 1.877 220 A HA -0.199 4.115 4.320 -0.010 0.000 0.216 220 A C 2.063 179.563 177.584 -0.140 0.000 1.186 220 A CA 2.443 54.340 52.037 -0.233 0.000 0.620 220 A CB -0.552 18.306 19.000 -0.237 0.000 0.822 220 A HN 0.696 nan 8.150 nan 0.000 0.443 221 K N 0.046 120.381 120.400 -0.108 0.000 2.032 221 K HA -0.168 4.146 4.320 -0.010 0.000 0.209 221 K C 1.552 178.111 176.600 -0.069 0.000 1.048 221 K CA 1.875 58.117 56.287 -0.075 0.000 0.927 221 K CB -0.397 32.069 32.500 -0.057 0.000 0.712 221 K HN 0.407 nan 8.250 nan 0.000 0.441 222 E N 0.882 121.040 120.200 -0.071 0.000 2.110 222 E HA -0.118 4.226 4.350 -0.010 0.000 0.193 222 E C 2.185 178.743 176.600 -0.069 0.000 0.988 222 E CA 1.225 57.588 56.400 -0.061 0.000 0.804 222 E CB -0.223 29.443 29.700 -0.057 0.000 0.745 222 E HN 0.406 nan 8.360 nan 0.000 0.458 223 L N 1.358 122.528 121.223 -0.088 0.000 2.291 223 L HA -0.089 4.245 4.340 -0.010 0.000 0.214 223 L C 2.560 179.386 176.870 -0.073 0.000 1.120 223 L CA 1.036 55.825 54.840 -0.086 0.000 0.799 223 L CB -0.329 41.666 42.059 -0.106 0.000 0.925 223 L HN 0.107 nan 8.230 nan 0.000 0.446 224 S N 0.473 116.129 115.700 -0.073 0.000 2.489 224 S HA -0.143 4.321 4.470 -0.010 0.000 0.228 224 S C 1.649 176.220 174.600 -0.049 0.000 0.995 224 S CA 0.622 58.785 58.200 -0.062 0.000 0.934 224 S CB -0.236 62.927 63.200 -0.063 0.000 0.771 224 S HN 0.491 nan 8.310 nan 0.000 0.522 225 K N 0.890 121.262 120.400 -0.047 0.000 2.476 225 K HA 0.271 4.585 4.320 -0.010 0.000 0.196 225 K C 0.607 177.186 176.600 -0.035 0.000 1.025 225 K CA -0.271 55.993 56.287 -0.038 0.000 1.138 225 K CB 0.005 32.485 32.500 -0.034 0.000 0.860 225 K HN 0.236 nan 8.250 nan 0.000 0.515 226 R N 0.311 120.787 120.500 -0.039 0.000 2.573 226 R HA 0.361 4.695 4.340 -0.010 0.000 0.272 226 R C -0.625 175.656 176.300 -0.032 0.000 1.009 226 R CA -0.639 55.440 56.100 -0.036 0.000 1.059 226 R CB 1.560 31.836 30.300 -0.041 0.000 1.112 226 R HN -0.010 nan 8.270 nan 0.000 0.517 227 S N 2.897 118.581 115.700 -0.028 0.000 2.594 227 S HA 0.296 4.760 4.470 -0.010 0.000 0.322 227 S C -1.902 172.683 174.600 -0.024 0.000 1.085 227 S CA -1.166 57.019 58.200 -0.025 0.000 1.116 227 S CB 1.197 64.385 63.200 -0.021 0.000 0.979 227 S HN 0.465 nan 8.310 nan 0.000 0.465 228 P HA 0.457 nan 4.420 nan 0.000 0.276 228 P C -2.970 174.312 177.300 -0.031 0.000 1.244 228 P CA -1.705 61.379 63.100 -0.025 0.000 0.801 228 P CB -0.198 31.488 31.700 -0.023 0.000 1.006 229 P HA 0.214 nan 4.420 nan 0.000 0.271 229 P C -0.381 176.894 177.300 -0.043 0.000 1.216 229 P CA 0.212 63.288 63.100 -0.041 0.000 0.776 229 P CB 0.616 32.290 31.700 -0.042 0.000 0.881 230 I N 4.933 125.473 120.570 -0.050 0.000 2.330 230 I HA 0.269 4.433 4.170 -0.010 0.000 0.289 230 I C -1.940 174.135 176.117 -0.069 0.000 1.001 230 I CA -2.538 58.732 61.300 -0.050 0.000 1.193 230 I CB 1.666 39.639 38.000 -0.045 0.000 1.345 230 I HN 0.151 nan 8.210 nan 0.000 0.461 231 P HA 0.333 nan 4.420 nan 0.000 0.279 231 P C -1.083 176.157 177.300 -0.100 0.000 1.239 231 P CA -0.462 62.588 63.100 -0.084 0.000 0.789 231 P CB 1.519 33.172 31.700 -0.079 0.000 0.933 232 L N 2.205 123.349 121.223 -0.132 0.000 2.346 232 L HA 0.764 5.098 4.340 -0.010 0.000 0.274 232 L C 0.249 177.096 176.870 -0.039 0.000 1.007 232 L CA -0.541 54.212 54.840 -0.146 0.000 0.818 232 L CB 1.460 43.261 42.059 -0.429 0.000 1.284 232 L HN 0.539 nan 8.230 nan 0.000 0.424 233 A N 3.050 125.901 122.820 0.051 0.000 2.479 233 A HA 0.940 5.254 4.320 -0.010 0.000 0.296 233 A C -1.204 176.415 177.584 0.059 0.000 1.121 233 A CA -0.615 51.431 52.037 0.016 0.000 0.743 233 A CB 1.921 20.851 19.000 -0.117 0.000 1.323 233 A HN 0.651 nan 8.150 nan 0.000 0.415 234 K N -0.335 120.062 120.400 -0.005 0.000 2.477 234 K HA 0.798 5.112 4.320 -0.010 0.000 0.255 234 K C -1.911 174.671 176.600 -0.029 0.000 0.952 234 K CA -0.740 55.532 56.287 -0.027 0.000 0.826 234 K CB 2.289 34.793 32.500 0.007 0.000 1.331 234 K HN 0.382 nan 8.250 nan 0.000 0.437 235 V N 1.790 121.639 119.914 -0.108 0.000 2.525 235 V HA 0.119 4.233 4.120 -0.010 0.000 0.299 235 V C -1.174 174.694 176.094 -0.377 0.000 1.034 235 V CA -0.738 61.437 62.300 -0.209 0.000 0.863 235 V CB 1.572 33.113 31.823 -0.471 0.000 0.999 235 V HN 0.917 nan 8.190 nan 0.000 0.423 236 D N 4.270 124.383 120.400 -0.478 0.000 2.383 236 D HA 0.261 4.895 4.640 -0.010 0.000 0.245 236 D C 1.115 177.172 176.300 -0.406 0.000 1.263 236 D CA 0.353 53.825 54.000 -0.881 0.000 0.936 236 D CB 1.640 42.147 40.800 -0.488 0.000 1.053 236 D HN 0.638 nan 8.370 nan 0.000 0.507 237 A N 3.040 125.654 122.820 -0.343 0.000 2.070 237 A HA -0.155 4.159 4.320 -0.010 0.000 0.220 237 A C 2.063 179.642 177.584 -0.009 0.000 1.159 237 A CA 1.861 53.889 52.037 -0.014 0.000 0.656 237 A CB -0.548 18.575 19.000 0.205 0.000 0.800 237 A HN 0.637 nan 8.150 nan 0.000 0.453 238 T N -3.202 111.289 114.554 -0.104 0.000 2.942 238 T HA 0.269 4.613 4.350 -0.010 0.000 0.265 238 T C 1.826 176.529 174.700 0.007 0.000 1.062 238 T CA 1.227 63.332 62.100 0.009 0.000 1.139 238 T CB -0.224 68.674 68.868 0.050 0.000 0.883 238 T HN 0.441 nan 8.240 nan 0.000 0.468 239 A N 1.523 124.318 122.820 -0.041 0.000 1.935 239 A HA 0.163 4.477 4.320 -0.010 0.000 0.214 239 A C 1.596 179.178 177.584 -0.003 0.000 1.178 239 A CA 0.409 52.436 52.037 -0.017 0.000 0.640 239 A CB 0.025 19.006 19.000 -0.031 0.000 0.825 239 A HN 0.394 nan 8.150 nan 0.000 0.447 240 E N 1.152 121.347 120.200 -0.008 0.000 2.427 240 E HA 0.115 4.459 4.350 -0.010 0.000 0.259 240 E C 0.979 177.604 176.600 0.042 0.000 1.267 240 E CA 0.498 56.909 56.400 0.018 0.000 1.425 240 E CB -0.197 29.516 29.700 0.021 0.000 1.482 240 E HN 0.649 nan 8.360 nan 0.000 0.460 241 T N -2.055 112.521 114.554 0.035 0.000 2.833 241 T HA -0.155 4.189 4.350 -0.010 0.000 0.269 241 T C 1.106 175.822 174.700 0.027 0.000 1.054 241 T CA 0.991 63.116 62.100 0.042 0.000 1.135 241 T CB 0.163 69.053 68.868 0.037 0.000 0.869 241 T HN 0.006 nan 8.240 nan 0.000 0.466 242 D N 1.317 121.724 120.400 0.012 0.000 2.123 242 D HA 0.081 4.715 4.640 -0.010 0.000 0.200 242 D C 2.199 178.481 176.300 -0.029 0.000 0.976 242 D CA 0.653 54.645 54.000 -0.014 0.000 0.831 242 D CB -0.310 40.480 40.800 -0.017 0.000 0.974 242 D HN 0.361 nan 8.370 nan 0.000 0.469 243 L N 0.878 122.102 121.223 0.002 0.000 2.046 243 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 243 L C 2.550 179.509 176.870 0.148 0.000 1.077 243 L CA 1.135 56.000 54.840 0.042 0.000 0.747 243 L CB -0.370 41.724 42.059 0.058 0.000 0.896 243 L HN -0.025 nan 8.230 nan 0.000 0.432 244 A N 0.013 122.917 122.820 0.139 0.000 1.902 244 A HA -0.227 4.087 4.320 -0.010 0.000 0.217 244 A C 2.317 179.884 177.584 -0.028 0.000 1.181 244 A CA 1.715 53.803 52.037 0.085 0.000 0.623 244 A CB -0.339 18.736 19.000 0.125 0.000 0.818 244 A HN 0.320 nan 8.150 nan 0.000 0.443 245 K N -0.880 119.500 120.400 -0.034 0.000 2.057 245 K HA -0.145 4.169 4.320 -0.010 0.000 0.207 245 K C 2.359 178.870 176.600 -0.149 0.000 1.049 245 K CA 1.422 57.664 56.287 -0.075 0.000 0.931 245 K CB -0.178 32.287 32.500 -0.059 0.000 0.714 245 K HN 0.484 nan 8.250 nan 0.000 0.440 246 R N 0.393 120.761 120.500 -0.219 0.000 2.091 246 R HA -0.119 4.215 4.340 -0.010 0.000 0.238 246 R C 1.207 177.129 176.300 -0.630 0.000 1.136 246 R CA 1.525 57.359 56.100 -0.444 0.000 0.959 246 R CB -0.090 29.853 30.300 -0.595 0.000 0.856 246 R HN 0.110 nan 8.270 nan 0.000 0.437 247 F N 1.205 121.046 119.950 -0.181 0.000 2.660 247 F HA 0.171 4.692 4.527 -0.010 0.000 0.302 247 F C -0.009 175.631 175.800 -0.267 0.000 1.103 247 F CA -0.179 57.674 58.000 -0.244 0.000 1.340 247 F CB 0.508 39.278 39.000 -0.384 0.000 1.048 247 F HN 0.035 nan 8.300 nan 0.000 0.551 248 D N 0.377 120.705 120.400 -0.120 0.000 2.772 248 D HA -0.157 4.477 4.640 -0.010 0.000 0.233 248 D C -0.236 175.984 176.300 -0.133 0.000 1.143 248 D CA 0.313 54.247 54.000 -0.109 0.000 0.700 248 D CB -1.465 39.282 40.800 -0.088 0.000 1.076 248 D HN 0.002 nan 8.370 nan 0.000 0.430 249 V N 1.270 121.078 119.914 -0.175 0.000 2.450 249 V HA 0.126 4.240 4.120 -0.010 0.000 0.281 249 V C 1.542 177.522 176.094 -0.190 0.000 1.019 249 V CA 1.204 63.372 62.300 -0.219 0.000 1.062 249 V CB 1.196 32.885 31.823 -0.225 0.000 0.979 249 V HN 0.405 nan 8.190 nan 0.000 0.477 250 S N 2.292 117.855 115.700 -0.230 0.000 2.819 250 S HA 0.605 5.068 4.470 -0.010 0.000 0.249 250 S C 0.327 174.776 174.600 -0.251 0.000 1.030 250 S CA 0.130 58.222 58.200 -0.180 0.000 1.052 250 S CB 0.807 63.947 63.200 -0.100 0.000 1.017 250 S HN 1.240 nan 8.310 nan 0.000 0.576 251 G N 0.020 108.503 108.800 -0.529 0.000 2.368 251 G HA2 0.520 4.474 3.960 -0.010 0.000 0.293 251 G HA3 0.520 4.474 3.960 -0.010 0.000 0.293 251 G C -2.216 172.215 174.900 -0.782 0.000 1.467 251 G CA -0.765 44.033 45.100 -0.503 0.000 0.804 251 G HN 0.186 nan 8.290 nan 0.000 0.535 252 Y N -0.087 120.261 120.300 0.079 0.000 2.553 252 Y HA 0.659 5.203 4.550 -0.011 0.000 0.347 252 Y C -1.912 174.076 175.900 0.148 0.000 1.019 252 Y CA -1.876 56.236 58.100 0.020 0.000 1.032 252 Y CB 2.501 40.856 38.460 -0.175 0.000 1.284 252 Y HN 0.475 nan 8.280 nan 0.000 0.466 253 P HA 0.188 nan 4.420 nan 0.000 0.274 253 P C -0.857 176.547 177.300 0.173 0.000 1.237 253 P CA -0.298 62.919 63.100 0.195 0.000 0.793 253 P CB 1.053 32.810 31.700 0.095 0.000 0.977 254 T N 2.280 116.962 114.554 0.213 0.000 2.864 254 T HA 0.491 4.835 4.350 -0.010 0.000 0.299 254 T C -0.240 174.611 174.700 0.253 0.000 1.011 254 T CA -0.256 61.947 62.100 0.170 0.000 0.975 254 T CB 0.210 69.129 68.868 0.086 0.000 0.962 254 T HN 0.154 nan 8.240 nan 0.000 0.448 255 L N 3.598 124.945 121.223 0.207 0.000 2.329 255 L HA 0.609 4.943 4.340 -0.010 0.000 0.279 255 L C 0.076 177.089 176.870 0.238 0.000 1.014 255 L CA -0.557 54.405 54.840 0.203 0.000 0.814 255 L CB 1.552 43.683 42.059 0.120 0.000 1.257 255 L HN 0.324 nan 8.230 nan 0.000 0.424 256 K N 3.968 124.524 120.400 0.260 0.000 2.443 256 K HA 0.529 4.843 4.320 -0.010 0.000 0.252 256 K C -1.200 175.523 176.600 0.205 0.000 0.933 256 K CA -0.707 55.694 56.287 0.191 0.000 0.792 256 K CB 3.070 35.645 32.500 0.125 0.000 1.185 256 K HN 0.509 nan 8.250 nan 0.000 0.425 257 I N 2.531 123.209 120.570 0.180 0.000 2.396 257 I HA 0.372 4.536 4.170 -0.010 0.000 0.292 257 I C -1.362 174.862 176.117 0.179 0.000 0.999 257 I CA -0.580 60.873 61.300 0.254 0.000 1.310 257 I CB 0.434 38.637 38.000 0.338 0.000 1.404 257 I HN 0.438 nan 8.210 nan 0.000 0.496 258 F N 6.542 126.617 119.950 0.208 0.000 2.444 258 F HA 0.542 5.063 4.527 -0.010 0.000 0.342 258 F C -0.047 175.881 175.800 0.214 0.000 1.121 258 F CA -0.539 57.589 58.000 0.213 0.000 0.997 258 F CB 1.492 40.542 39.000 0.083 0.000 1.130 258 F HN 0.326 nan 8.300 nan 0.000 0.454 259 R N 2.863 123.626 120.500 0.439 0.000 2.409 259 R HA 0.378 4.711 4.340 -0.010 0.000 0.313 259 R C -0.454 176.014 176.300 0.280 0.000 0.953 259 R CA -1.049 55.225 56.100 0.290 0.000 0.849 259 R CB 1.385 31.799 30.300 0.189 0.000 1.171 259 R HN 0.583 nan 8.270 nan 0.000 0.458 260 K N 1.611 122.125 120.400 0.190 0.000 3.156 260 K HA -0.274 4.040 4.320 -0.010 0.000 0.266 260 K C 0.596 177.307 176.600 0.186 0.000 0.966 260 K CA 0.785 57.164 56.287 0.152 0.000 0.719 260 K CB -1.336 31.236 32.500 0.122 0.000 1.333 260 K HN 1.215 nan 8.250 nan 0.000 0.468 261 G N -0.323 108.621 108.800 0.240 0.000 2.179 261 G HA2 -0.351 3.603 3.960 -0.010 0.000 0.260 261 G HA3 -0.351 3.603 3.960 -0.010 0.000 0.260 261 G C -0.035 175.111 174.900 0.411 0.000 0.977 261 G CA 0.633 45.905 45.100 0.286 0.000 0.641 261 G HN 0.381 nan 8.290 nan 0.000 0.533 262 R N 1.239 121.937 120.500 0.331 0.000 2.393 262 R HA 0.584 4.918 4.340 -0.010 0.000 0.310 262 R C -2.400 173.784 176.300 -0.194 0.000 0.968 262 R CA -1.805 54.361 56.100 0.111 0.000 0.867 262 R CB 1.945 32.246 30.300 0.003 0.000 1.124 262 R HN 0.145 nan 8.270 nan 0.000 0.450 263 P HA 0.210 nan 4.420 nan 0.000 0.286 263 P C -1.428 175.377 177.300 -0.824 0.000 1.261 263 P CA -0.378 62.118 63.100 -1.006 0.000 0.821 263 P CB 0.880 32.170 31.700 -0.683 0.000 1.013 264 Y N -0.551 119.570 120.300 -0.298 0.000 2.504 264 Y HA 0.257 4.801 4.550 -0.010 0.000 0.344 264 Y C 0.356 176.221 175.900 -0.058 0.000 1.023 264 Y CA -0.783 57.258 58.100 -0.099 0.000 1.020 264 Y CB 1.230 39.681 38.460 -0.015 0.000 1.282 264 Y HN 0.221 nan 8.280 nan 0.000 0.454 265 D N 1.267 121.740 120.400 0.121 0.000 2.424 265 D HA -0.036 4.598 4.640 -0.010 0.000 0.244 265 D C -0.884 175.501 176.300 0.141 0.000 1.134 265 D CA 0.322 54.379 54.000 0.095 0.000 0.881 265 D CB 0.469 41.302 40.800 0.055 0.000 1.191 265 D HN 0.466 nan 8.370 nan 0.000 0.445 266 Y N 1.802 122.101 120.300 -0.003 0.000 2.383 266 Y HA 0.210 4.753 4.550 -0.011 0.000 0.344 266 Y C 0.213 176.053 175.900 -0.099 0.000 0.986 266 Y CA -0.208 57.831 58.100 -0.101 0.000 1.175 266 Y CB 0.313 38.696 38.460 -0.128 0.000 1.152 266 Y HN 0.281 nan 8.280 nan 0.000 0.511 267 N N 3.401 121.755 118.700 -0.575 0.000 2.282 267 N HA 0.218 4.952 4.740 -0.010 0.000 0.240 267 N C 0.401 175.556 175.510 -0.591 0.000 1.182 267 N CA -0.205 52.600 53.050 -0.409 0.000 0.874 267 N CB 0.775 39.163 38.487 -0.165 0.000 1.126 267 N HN 0.779 nan 8.380 nan 0.000 0.516 268 G N 1.281 109.248 108.800 -1.388 0.000 2.563 268 G HA2 0.311 4.265 3.960 -0.010 0.000 0.283 268 G HA3 0.311 4.265 3.960 -0.010 0.000 0.283 268 G C -2.254 172.432 174.900 -0.357 0.000 1.309 268 G CA -0.795 43.760 45.100 -0.908 0.000 1.022 268 G HN -0.063 nan 8.290 nan 0.000 0.501 269 P HA 0.281 nan 4.420 nan 0.000 0.274 269 P C -0.208 177.220 177.300 0.214 0.000 1.237 269 P CA -0.470 62.686 63.100 0.094 0.000 0.793 269 P CB 1.355 33.126 31.700 0.117 0.000 0.977 270 R N 0.255 120.858 120.500 0.171 0.000 2.468 270 R HA 0.205 4.539 4.340 -0.010 0.000 0.280 270 R C -0.128 176.251 176.300 0.131 0.000 0.963 270 R CA -0.017 56.190 56.100 0.178 0.000 1.083 270 R CB 0.343 30.732 30.300 0.149 0.000 1.200 270 R HN 0.575 nan 8.270 nan 0.000 0.541 271 E N 0.515 120.790 120.200 0.124 0.000 2.250 271 E HA 0.132 4.476 4.350 -0.010 0.000 0.269 271 E C 0.858 177.524 176.600 0.110 0.000 1.018 271 E CA -0.489 55.974 56.400 0.105 0.000 0.873 271 E CB 1.369 31.129 29.700 0.100 0.000 1.134 271 E HN -0.309 nan 8.360 nan 0.000 0.403 272 K N 1.659 122.111 120.400 0.088 0.000 1.988 272 K HA -0.267 4.047 4.320 -0.010 0.000 0.221 272 K C 1.939 178.591 176.600 0.087 0.000 1.053 272 K CA 1.823 58.148 56.287 0.063 0.000 0.959 272 K CB -0.502 32.028 32.500 0.050 0.000 0.728 272 K HN 0.752 nan 8.250 nan 0.000 0.447 273 Y N 0.678 120.990 120.300 0.019 0.000 2.139 273 Y HA -0.243 4.303 4.550 -0.007 0.000 0.282 273 Y C 2.120 178.048 175.900 0.047 0.000 1.179 273 Y CA 2.414 60.529 58.100 0.024 0.000 1.161 273 Y CB -0.743 37.729 38.460 0.019 0.000 0.970 273 Y HN 0.266 nan 8.280 nan 0.000 0.511 274 G N -0.003 108.930 108.800 0.223 0.000 2.403 274 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.216 274 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.216 274 G C 1.649 176.629 174.900 0.134 0.000 1.154 274 G CA 1.067 46.271 45.100 0.174 0.000 0.784 274 G HN 0.508 nan 8.290 nan 0.000 0.538 275 I N 0.407 121.046 120.570 0.115 0.000 2.252 275 I HA -0.147 4.017 4.170 -0.010 0.000 0.245 275 I C 2.754 178.893 176.117 0.037 0.000 1.102 275 I CA 0.465 61.827 61.300 0.104 0.000 1.385 275 I CB -0.232 37.760 38.000 -0.012 0.000 1.064 275 I HN 0.012 nan 8.210 nan 0.000 0.414 276 V N 0.784 120.660 119.914 -0.063 0.000 2.295 276 V HA -0.339 3.774 4.120 -0.010 0.000 0.246 276 V C 2.169 178.185 176.094 -0.130 0.000 1.049 276 V CA 2.412 64.641 62.300 -0.119 0.000 1.024 276 V CB -0.628 31.095 31.823 -0.167 0.000 0.648 276 V HN 0.447 nan 8.190 nan 0.000 0.447 277 D N -1.357 118.908 120.400 -0.224 0.000 2.097 277 D HA -0.228 4.406 4.640 -0.010 0.000 0.197 277 D C 2.009 178.291 176.300 -0.029 0.000 0.984 277 D CA 1.328 55.209 54.000 -0.199 0.000 0.826 277 D CB -0.237 40.371 40.800 -0.320 0.000 0.973 277 D HN 0.489 nan 8.370 nan 0.000 0.460 278 Y N 0.349 120.631 120.300 -0.029 0.000 2.069 278 Y HA -0.297 4.246 4.550 -0.011 0.000 0.278 278 Y C 2.060 177.977 175.900 0.028 0.000 1.175 278 Y CA 1.896 60.019 58.100 0.038 0.000 1.134 278 Y CB -0.251 38.312 38.460 0.172 0.000 0.965 278 Y HN 0.007 nan 8.280 nan 0.000 0.498 279 M N -0.360 119.393 119.600 0.255 0.000 2.132 279 M HA -0.160 4.314 4.480 -0.010 0.000 0.263 279 M C 2.330 178.627 176.300 -0.004 0.000 1.065 279 M CA 1.429 56.823 55.300 0.157 0.000 1.122 279 M CB -1.194 31.466 32.600 0.100 0.000 1.365 279 M HN 0.389 nan 8.290 nan 0.000 0.411 280 I N 0.022 120.568 120.570 -0.040 0.000 2.142 280 I HA -0.303 3.861 4.170 -0.010 0.000 0.240 280 I C 2.335 178.398 176.117 -0.090 0.000 1.078 280 I CA 1.343 62.603 61.300 -0.068 0.000 1.343 280 I CB -0.446 37.505 38.000 -0.081 0.000 1.046 280 I HN 0.369 nan 8.210 nan 0.000 0.405 281 E N 0.363 120.490 120.200 -0.121 0.000 2.077 281 E HA -0.246 4.098 4.350 -0.010 0.000 0.193 281 E C 2.157 178.643 176.600 -0.191 0.000 0.989 281 E CA 0.996 57.306 56.400 -0.150 0.000 0.800 281 E CB -0.137 29.464 29.700 -0.165 0.000 0.746 281 E HN 0.499 nan 8.360 nan 0.000 0.452 282 Q N 0.130 119.767 119.800 -0.273 0.000 2.369 282 Q HA -0.063 4.271 4.340 -0.010 0.000 0.206 282 Q C 2.202 178.123 176.000 -0.132 0.000 0.963 282 Q CA 1.099 56.742 55.803 -0.267 0.000 0.894 282 Q CB 0.006 28.512 28.738 -0.387 0.000 0.965 282 Q HN 0.236 nan 8.270 nan 0.000 0.475 283 S N -1.243 114.403 115.700 -0.090 0.000 2.561 283 S HA 0.154 4.618 4.470 -0.010 0.000 0.225 283 S C 1.319 175.887 174.600 -0.053 0.000 0.977 283 S CA 0.752 58.920 58.200 -0.052 0.000 0.926 283 S CB 0.317 63.495 63.200 -0.037 0.000 0.769 283 S HN 0.422 nan 8.310 nan 0.000 0.533 284 G N -0.126 108.633 108.800 -0.069 0.000 2.164 284 G HA2 0.065 4.019 3.960 -0.010 0.000 0.154 284 G HA3 0.065 4.019 3.960 -0.010 0.000 0.154 284 G C 0.130 174.999 174.900 -0.052 0.000 1.014 284 G CA -0.297 44.769 45.100 -0.058 0.000 0.683 284 G HN 1.296 nan 8.290 nan 0.000 0.500 285 A N 0.335 123.120 122.820 -0.059 0.000 3.232 285 A HA 0.854 5.168 4.320 -0.010 0.000 0.312 285 A C 1.575 179.124 177.584 -0.057 0.000 1.185 285 A CA 0.956 52.963 52.037 -0.051 0.000 1.011 285 A CB -0.036 18.936 19.000 -0.047 0.000 1.096 285 A HN 1.637 nan 8.150 nan 0.000 0.543 286 A N 0.722 123.508 122.820 -0.057 0.000 1.978 286 A HA 0.095 4.409 4.320 -0.010 0.000 0.220 286 A C 2.128 179.687 177.584 -0.043 0.000 1.170 286 A CA 1.914 53.916 52.037 -0.059 0.000 0.636 286 A CB -0.309 18.658 19.000 -0.055 0.000 0.810 286 A HN 1.401 nan 8.150 nan 0.000 0.448 287 A N -1.477 121.323 122.820 -0.033 0.000 2.238 287 A HA 0.401 4.715 4.320 -0.010 0.000 0.208 287 A C 1.346 178.919 177.584 -0.019 0.000 1.177 287 A CA 0.862 52.886 52.037 -0.022 0.000 0.804 287 A CB -0.237 18.752 19.000 -0.018 0.000 0.823 287 A HN 0.377 nan 8.150 nan 0.000 0.482 288 S N 0.000 115.683 115.700 -0.029 0.000 2.498 288 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 288 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 288 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 288 S HN 0.000 nan 8.310 nan 0.000 0.517