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 2qdn_1_A DATA FIRST_RESID 51 DATA SEQUENCE ScMVKFELSS SKWHMTSPKP HcVNTTSDGK LKILQSGTYL IYGQVIPVDK DATA SEQUENCE KYIKDNAPFV VQIYKKNDVL QTLMNDFQIL PIGGVYELHA GDNIYLKFNS DATA SEQUENCE KDHIQKTNTY WGIILMPDLP FIS 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 51 S HA 0.000 nan 4.470 nan 0.000 0.327 51 S C 0.000 174.696 174.600 0.161 0.000 1.055 51 S CA 0.000 58.278 58.200 0.130 0.000 1.107 51 S CB 0.000 63.251 63.200 0.085 0.000 0.593 52 c N 7.818 126.478 118.600 0.101 0.000 2.789 52 c HA 0.807 5.377 4.570 -0.000 0.000 0.367 52 c C -0.814 173.325 174.090 0.082 0.000 1.062 52 c CA -0.210 56.141 56.329 0.037 0.000 1.297 52 c CB 0.206 42.612 42.510 -0.173 0.000 1.794 52 c HN 0.982 nan 8.230 nan 0.000 0.474 53 M N 6.724 126.392 119.600 0.114 0.000 2.421 53 M HA 0.771 5.251 4.480 -0.000 0.000 0.287 53 M C -1.588 174.845 176.300 0.222 0.000 1.183 53 M CA -0.384 55.029 55.300 0.188 0.000 0.916 53 M CB 2.061 34.764 32.600 0.171 0.000 1.701 53 M HN 0.625 nan 8.290 nan 0.000 0.470 54 V N 0.794 120.903 119.914 0.325 0.000 2.925 54 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 54 V C -1.559 174.914 176.094 0.631 0.000 1.104 54 V CA -0.723 61.825 62.300 0.412 0.000 0.954 54 V CB 2.036 33.994 31.823 0.226 0.000 1.022 54 V HN 0.980 nan 8.190 nan 0.000 0.427 55 K N 3.093 123.892 120.400 0.665 0.000 2.541 55 K HA 0.542 4.862 4.320 -0.000 0.000 0.250 55 K C -2.239 174.507 176.600 0.243 0.000 0.950 55 K CA -0.558 56.023 56.287 0.489 0.000 0.805 55 K CB 2.203 34.914 32.500 0.352 0.000 1.166 55 K HN 0.786 nan 8.250 nan 0.000 0.430 56 F N 3.707 123.348 119.950 -0.515 0.000 2.415 56 F HA 0.323 4.850 4.527 -0.000 0.000 0.348 56 F C -0.301 175.037 175.800 -0.771 0.000 1.119 56 F CA -0.452 56.821 58.000 -1.211 0.000 1.069 56 F CB 1.086 38.692 39.000 -2.324 0.000 1.124 56 F HN 0.389 nan 8.300 nan 0.000 0.472 57 E N 7.103 126.616 120.200 -1.146 0.000 2.092 57 E HA 0.095 4.445 4.350 -0.000 0.000 0.271 57 E C 0.581 176.522 176.600 -1.098 0.000 0.919 57 E CA -0.348 55.579 56.400 -0.788 0.000 0.760 57 E CB 1.819 31.258 29.700 -0.435 0.000 1.106 57 E HN 0.774 nan 8.360 nan 0.000 0.408 58 L N 4.000 124.729 121.223 -0.825 0.000 2.131 58 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 58 L C 2.083 178.758 176.870 -0.324 0.000 1.092 58 L CA 2.052 56.555 54.840 -0.562 0.000 0.759 58 L CB -0.604 41.360 42.059 -0.158 0.000 0.903 58 L HN 0.489 nan 8.230 nan 0.000 0.435 59 S N -1.513 114.034 115.700 -0.254 0.000 2.400 59 S HA -0.178 4.292 4.470 -0.000 0.000 0.232 59 S C 1.792 176.299 174.600 -0.156 0.000 1.025 59 S CA 1.402 59.510 58.200 -0.152 0.000 0.993 59 S CB -0.829 62.302 63.200 -0.115 0.000 0.808 59 S HN 0.670 nan 8.310 nan 0.000 0.478 60 S N -0.946 114.614 115.700 -0.235 0.000 2.559 60 S HA 0.370 4.840 4.470 -0.000 0.000 0.226 60 S C 0.687 175.158 174.600 -0.214 0.000 1.030 60 S CA 0.292 58.385 58.200 -0.179 0.000 0.956 60 S CB -0.108 63.008 63.200 -0.140 0.000 0.900 60 S HN 0.421 nan 8.310 nan 0.000 0.510 61 S N 1.574 117.033 115.700 -0.401 0.000 3.533 61 S HA -0.104 4.366 4.470 -0.000 0.000 0.347 61 S C -0.335 174.109 174.600 -0.260 0.000 1.101 61 S CA 0.727 58.699 58.200 -0.380 0.000 1.009 61 S CB -1.069 62.158 63.200 0.046 0.000 0.916 61 S HN 0.574 nan 8.310 nan 0.000 0.496 62 K N 0.011 120.152 120.400 -0.433 0.000 2.164 62 K HA 0.427 4.747 4.320 -0.000 0.000 0.258 62 K C -0.247 176.214 176.600 -0.233 0.000 0.951 62 K CA -0.388 55.780 56.287 -0.199 0.000 0.844 62 K CB 0.826 33.224 32.500 -0.169 0.000 1.099 62 K HN 0.257 nan 8.250 nan 0.000 0.435 63 W N 2.392 123.739 121.300 0.078 0.000 2.351 63 W HA 0.221 4.881 4.660 -0.001 0.000 0.311 63 W C 0.694 177.202 176.519 -0.019 0.000 1.168 63 W CA -0.291 57.144 57.345 0.150 0.000 1.200 63 W CB 0.696 30.262 29.460 0.176 0.000 1.221 63 W HN 0.306 nan 8.180 nan 0.000 0.519 64 H N 4.434 123.671 119.070 0.277 0.000 2.488 64 H HA 0.531 5.087 4.556 -0.000 0.000 0.322 64 H C -0.148 175.314 175.328 0.224 0.000 1.078 64 H CA -0.499 55.658 56.048 0.182 0.000 1.260 64 H CB 1.286 31.101 29.762 0.087 0.000 1.425 64 H HN 0.217 nan 8.280 nan 0.000 0.471 65 M N 0.878 120.619 119.600 0.235 0.000 2.572 65 M HA 0.153 4.633 4.480 -0.000 0.000 0.299 65 M C 1.174 177.552 176.300 0.131 0.000 1.205 65 M CA -0.838 54.569 55.300 0.178 0.000 0.876 65 M CB 2.417 35.090 32.600 0.121 0.000 1.728 65 M HN 0.545 nan 8.290 nan 0.000 0.458 66 T N -2.446 112.178 114.554 0.116 0.000 2.915 66 T HA 0.002 4.351 4.350 -0.000 0.000 0.269 66 T C 0.749 175.496 174.700 0.079 0.000 1.071 66 T CA 1.052 63.209 62.100 0.094 0.000 1.132 66 T CB -0.279 68.644 68.868 0.093 0.000 0.878 66 T HN 0.768 nan 8.240 nan 0.000 0.479 67 S N 0.013 115.757 115.700 0.073 0.000 2.618 67 S HA 0.584 5.053 4.470 -0.000 0.000 0.277 67 S C -2.669 171.961 174.600 0.050 0.000 1.138 67 S CA -1.426 56.812 58.200 0.063 0.000 0.844 67 S CB 1.734 64.980 63.200 0.077 0.000 1.127 67 S HN -0.126 nan 8.310 nan 0.000 0.474 68 P HA -0.015 nan 4.420 nan 0.000 0.216 68 P C -0.074 177.241 177.300 0.025 0.000 1.150 68 P CA 1.540 64.659 63.100 0.031 0.000 0.843 68 P CB 0.021 31.737 31.700 0.027 0.000 0.787 69 K N -1.509 118.909 120.400 0.029 0.000 2.756 69 K HA 0.352 4.672 4.320 -0.000 0.000 0.218 69 K C -3.017 173.602 176.600 0.032 0.000 1.057 69 K CA -2.088 54.210 56.287 0.019 0.000 1.056 69 K CB 0.608 33.119 32.500 0.019 0.000 1.235 69 K HN -0.209 nan 8.250 nan 0.000 0.547 70 P HA -0.005 nan 4.420 nan 0.000 0.262 70 P C -0.270 177.023 177.300 -0.013 0.000 1.182 70 P CA 0.124 63.221 63.100 -0.006 0.000 0.761 70 P CB 0.434 32.099 31.700 -0.059 0.000 0.795 71 H N 1.123 120.209 119.070 0.025 0.000 2.457 71 H HA -0.098 4.458 4.556 -0.000 0.000 0.294 71 H C 1.425 176.778 175.328 0.040 0.000 1.064 71 H CA 1.315 57.378 56.048 0.026 0.000 1.330 71 H CB -0.842 28.937 29.762 0.028 0.000 1.395 71 H HN 0.480 nan 8.280 nan 0.000 0.541 72 c N -0.626 117.707 118.600 -0.446 0.000 2.696 72 c HA 0.584 5.154 4.570 -0.000 0.000 0.264 72 c C 0.591 174.645 174.090 -0.059 0.000 1.288 72 c CA -0.214 55.992 56.329 -0.206 0.000 1.717 72 c CB -0.578 41.806 42.510 -0.210 0.000 1.893 72 c HN 0.396 nan 8.230 nan 0.000 0.577 73 V N 1.727 121.576 119.914 -0.108 0.000 3.023 73 V HA 0.447 4.567 4.120 -0.000 0.000 0.294 73 V C -2.014 173.985 176.094 -0.159 0.000 1.324 73 V CA -0.273 61.944 62.300 -0.138 0.000 0.979 73 V CB 2.134 33.852 31.823 -0.174 0.000 1.093 73 V HN 0.411 nan 8.190 nan 0.000 0.434 74 N N 2.272 120.873 118.700 -0.166 0.000 2.456 74 N HA 0.772 5.512 4.740 -0.000 0.000 0.296 74 N C -0.555 174.781 175.510 -0.291 0.000 1.102 74 N CA -0.155 52.785 53.050 -0.183 0.000 0.924 74 N CB 2.065 40.483 38.487 -0.114 0.000 1.186 74 N HN 0.914 nan 8.380 nan 0.000 0.492 75 T N -2.653 111.681 114.554 -0.367 0.000 2.907 75 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 75 T C -0.125 174.445 174.700 -0.217 0.000 1.043 75 T CA -0.801 60.955 62.100 -0.574 0.000 1.003 75 T CB 1.415 69.403 68.868 -1.466 0.000 1.084 75 T HN 0.434 nan 8.240 nan 0.000 0.483 76 T N -1.577 112.984 114.554 0.012 0.000 2.930 76 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 76 T C 1.367 176.278 174.700 0.352 0.000 1.052 76 T CA -0.270 61.915 62.100 0.142 0.000 1.017 76 T CB 1.496 70.403 68.868 0.065 0.000 1.137 76 T HN 0.790 nan 8.240 nan 0.000 0.511 77 S N -0.037 115.821 115.700 0.263 0.000 2.507 77 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 77 S C 1.179 175.926 174.600 0.244 0.000 0.988 77 S CA 0.934 59.316 58.200 0.303 0.000 0.944 77 S CB -0.814 62.509 63.200 0.205 0.000 0.762 77 S HN 0.880 nan 8.310 nan 0.000 0.526 78 D N 0.853 121.337 120.400 0.140 0.000 2.363 78 D HA 0.218 4.858 4.640 -0.000 0.000 0.220 78 D C 1.410 177.654 176.300 -0.093 0.000 0.994 78 D CA 0.626 54.675 54.000 0.081 0.000 0.890 78 D CB -0.950 39.882 40.800 0.053 0.000 0.906 78 D HN 0.586 nan 8.370 nan 0.000 0.530 79 G N -0.156 108.399 108.800 -0.409 0.000 2.132 79 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.234 79 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.234 79 G C 0.063 175.065 174.900 0.170 0.000 0.989 79 G CA 0.068 44.523 45.100 -1.075 0.000 0.676 79 G HN 0.464 nan 8.290 nan 0.000 0.522 80 K N -0.648 119.890 120.400 0.230 0.000 2.106 80 K HA 0.847 5.166 4.320 -0.000 0.000 0.246 80 K C -0.033 176.669 176.600 0.170 0.000 0.987 80 K CA -0.643 55.775 56.287 0.219 0.000 0.904 80 K CB 1.548 34.091 32.500 0.071 0.000 1.071 80 K HN 0.151 nan 8.250 nan 0.000 0.453 81 L N 1.057 122.322 121.223 0.070 0.000 2.388 81 L HA 0.460 4.800 4.340 -0.000 0.000 0.264 81 L C -0.802 176.022 176.870 -0.075 0.000 0.998 81 L CA -0.836 53.949 54.840 -0.091 0.000 0.817 81 L CB 2.175 44.169 42.059 -0.107 0.000 1.338 81 L HN 0.509 nan 8.230 nan 0.000 0.414 82 K N 2.848 123.179 120.400 -0.116 0.000 2.323 82 K HA 0.496 4.816 4.320 -0.000 0.000 0.259 82 K C -0.852 175.676 176.600 -0.121 0.000 0.947 82 K CA -0.691 55.542 56.287 -0.090 0.000 0.819 82 K CB 1.183 33.644 32.500 -0.065 0.000 1.109 82 K HN 0.386 nan 8.250 nan 0.000 0.429 83 I N 6.603 127.095 120.570 -0.131 0.000 2.533 83 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 83 I C 1.073 177.155 176.117 -0.059 0.000 1.109 83 I CA 0.304 61.508 61.300 -0.159 0.000 1.412 83 I CB 0.592 38.461 38.000 -0.219 0.000 1.396 83 I HN 0.823 nan 8.210 nan 0.000 0.543 84 L N 4.318 125.525 121.223 -0.026 0.000 2.425 84 L HA 0.166 4.506 4.340 -0.000 0.000 0.215 84 L C 0.971 177.883 176.870 0.070 0.000 1.065 84 L CA 0.285 55.136 54.840 0.020 0.000 0.842 84 L CB 0.027 42.095 42.059 0.014 0.000 1.033 84 L HN 0.600 nan 8.230 nan 0.000 0.474 85 Q N 0.962 120.833 119.800 0.118 0.000 2.333 85 Q HA 0.296 4.636 4.340 -0.000 0.000 0.265 85 Q C -0.687 175.438 176.000 0.209 0.000 0.989 85 Q CA -0.398 55.503 55.803 0.164 0.000 0.842 85 Q CB 1.611 30.464 28.738 0.192 0.000 1.262 85 Q HN 0.082 nan 8.270 nan 0.000 0.451 86 S N 1.890 117.664 115.700 0.124 0.000 2.549 86 S HA 0.597 5.067 4.470 -0.000 0.000 0.286 86 S C 0.139 174.766 174.600 0.044 0.000 1.314 86 S CA 0.404 58.637 58.200 0.055 0.000 1.062 86 S CB 0.912 64.112 63.200 0.000 0.000 0.865 86 S HN 0.887 nan 8.310 nan 0.000 0.498 87 G N 1.479 110.291 108.800 0.020 0.000 2.327 87 G HA2 0.355 4.315 3.960 -0.000 0.000 0.291 87 G HA3 0.355 4.315 3.960 -0.000 0.000 0.291 87 G C -1.365 173.497 174.900 -0.065 0.000 1.290 87 G CA -0.901 44.149 45.100 -0.083 0.000 0.857 87 G HN 0.570 nan 8.290 nan 0.000 0.520 88 T N 0.939 115.386 114.554 -0.179 0.000 2.744 88 T HA 0.618 4.968 4.350 -0.000 0.000 0.291 88 T C -1.173 173.396 174.700 -0.217 0.000 0.957 88 T CA 0.324 62.370 62.100 -0.089 0.000 1.002 88 T CB 0.580 69.404 68.868 -0.073 0.000 0.919 88 T HN 0.351 nan 8.240 nan 0.000 0.468 89 Y N 1.667 122.004 120.300 0.061 0.000 2.485 89 Y HA 0.578 5.128 4.550 -0.001 0.000 0.345 89 Y C -0.310 175.671 175.900 0.136 0.000 0.998 89 Y CA -1.369 56.789 58.100 0.097 0.000 1.059 89 Y CB 1.557 40.078 38.460 0.102 0.000 1.234 89 Y HN 0.410 nan 8.280 nan 0.000 0.461 90 L N 4.899 126.305 121.223 0.305 0.000 2.262 90 L HA 0.531 4.871 4.340 -0.000 0.000 0.288 90 L C -0.973 176.148 176.870 0.418 0.000 1.035 90 L CA -0.341 54.678 54.840 0.298 0.000 0.820 90 L CB -0.082 42.102 42.059 0.208 0.000 1.204 90 L HN 0.463 nan 8.230 nan 0.000 0.424 91 I N 6.650 127.453 120.570 0.389 0.000 2.365 91 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 91 I C -0.518 175.808 176.117 0.348 0.000 1.004 91 I CA -0.539 60.948 61.300 0.312 0.000 1.311 91 I CB 0.669 38.775 38.000 0.176 0.000 1.401 91 I HN 0.685 nan 8.210 nan 0.000 0.491 92 Y N 3.805 124.239 120.300 0.223 0.000 2.677 92 Y HA 0.962 5.512 4.550 -0.001 0.000 0.334 92 Y C -0.256 175.770 175.900 0.209 0.000 1.154 92 Y CA -0.963 57.257 58.100 0.201 0.000 1.070 92 Y CB 1.643 40.236 38.460 0.221 0.000 1.294 92 Y HN 0.741 nan 8.280 nan 0.000 0.475 93 G N 0.442 109.337 108.800 0.159 0.000 2.352 93 G HA2 0.398 4.358 3.960 -0.000 0.000 0.302 93 G HA3 0.398 4.358 3.960 -0.000 0.000 0.302 93 G C -2.504 172.217 174.900 -0.298 0.000 1.370 93 G CA -1.217 43.779 45.100 -0.174 0.000 0.918 93 G HN 0.764 nan 8.290 nan 0.000 0.610 94 Q N -0.681 118.722 119.800 -0.662 0.000 2.304 94 Q HA 0.584 4.924 4.340 -0.000 0.000 0.270 94 Q C -1.014 174.941 176.000 -0.075 0.000 1.035 94 Q CA -0.866 54.774 55.803 -0.272 0.000 0.781 94 Q CB 3.169 31.783 28.738 -0.207 0.000 1.261 94 Q HN 0.445 nan 8.270 nan 0.000 0.444 95 V N 4.152 124.124 119.914 0.097 0.000 2.370 95 V HA 0.362 4.481 4.120 -0.000 0.000 0.283 95 V C -0.317 175.901 176.094 0.206 0.000 1.023 95 V CA -0.675 61.753 62.300 0.214 0.000 0.857 95 V CB 1.257 33.271 31.823 0.318 0.000 0.985 95 V HN 0.636 nan 8.190 nan 0.000 0.443 96 I N 8.032 128.680 120.570 0.129 0.000 2.304 96 I HA 0.395 4.565 4.170 -0.000 0.000 0.291 96 I C -2.133 173.964 176.117 -0.035 0.000 1.018 96 I CA -2.835 58.500 61.300 0.057 0.000 1.260 96 I CB 1.294 39.324 38.000 0.050 0.000 1.390 96 I HN 0.380 nan 8.210 nan 0.000 0.475 97 P HA 0.188 nan 4.420 nan 0.000 0.276 97 P C -0.190 177.034 177.300 -0.127 0.000 1.244 97 P CA -0.371 62.479 63.100 -0.417 0.000 0.801 97 P CB 1.291 32.376 31.700 -1.024 0.000 1.006 98 V N 2.297 122.191 119.914 -0.034 0.000 2.673 98 V HA -0.070 4.050 4.120 -0.000 0.000 0.303 98 V C 1.258 177.364 176.094 0.020 0.000 1.046 98 V CA 0.366 62.691 62.300 0.042 0.000 1.126 98 V CB -0.582 31.293 31.823 0.087 0.000 0.934 98 V HN 0.635 nan 8.190 nan 0.000 0.487 99 D N 3.806 124.237 120.400 0.051 0.000 2.662 99 D HA -0.097 4.543 4.640 -0.000 0.000 0.233 99 D C 1.182 177.352 176.300 -0.216 0.000 1.129 99 D CA 0.498 54.461 54.000 -0.063 0.000 0.851 99 D CB 0.514 41.268 40.800 -0.077 0.000 1.152 99 D HN 0.628 nan 8.370 nan 0.000 0.507 100 K N 3.996 124.202 120.400 -0.323 0.000 2.152 100 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 100 K C 1.833 178.173 176.600 -0.433 0.000 1.048 100 K CA 1.110 57.061 56.287 -0.560 0.000 0.933 100 K CB 0.045 32.261 32.500 -0.472 0.000 0.721 100 K HN 0.387 nan 8.250 nan 0.000 0.447 101 K N -0.171 119.981 120.400 -0.413 0.000 2.163 101 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 101 K C 1.135 177.472 176.600 -0.439 0.000 1.048 101 K CA 1.990 57.991 56.287 -0.477 0.000 0.928 101 K CB -0.157 31.937 32.500 -0.677 0.000 0.716 101 K HN 0.236 nan 8.250 nan 0.000 0.459 102 Y N -0.277 119.929 120.300 -0.157 0.000 2.457 102 Y HA 0.219 4.769 4.550 -0.000 0.000 0.263 102 Y C 0.088 175.903 175.900 -0.140 0.000 1.164 102 Y CA -0.488 57.539 58.100 -0.122 0.000 1.274 102 Y CB 0.586 38.993 38.460 -0.088 0.000 1.097 102 Y HN -0.087 nan 8.280 nan 0.000 0.523 103 I N 2.122 122.608 120.570 -0.140 0.000 2.307 103 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 103 I C 0.274 176.295 176.117 -0.161 0.000 1.054 103 I CA -0.639 60.551 61.300 -0.184 0.000 1.218 103 I CB 1.084 38.791 38.000 -0.488 0.000 1.398 103 I HN 0.070 nan 8.210 nan 0.000 0.475 104 K N 4.231 124.600 120.400 -0.051 0.000 2.570 104 K HA 0.191 4.510 4.320 -0.000 0.000 0.210 104 K C -0.236 176.361 176.600 -0.005 0.000 1.048 104 K CA -0.145 56.121 56.287 -0.034 0.000 1.167 104 K CB 0.366 32.861 32.500 -0.008 0.000 0.892 104 K HN 0.616 nan 8.250 nan 0.000 0.480 105 D N -0.923 119.484 120.400 0.011 0.000 2.727 105 D HA 0.043 4.683 4.640 -0.000 0.000 0.264 105 D C 0.401 176.733 176.300 0.054 0.000 1.101 105 D CA -0.794 53.232 54.000 0.044 0.000 1.122 105 D CB -0.039 40.808 40.800 0.078 0.000 1.390 105 D HN -0.108 nan 8.370 nan 0.000 0.606 106 N N -0.726 118.022 118.700 0.080 0.000 2.276 106 N HA 0.160 4.900 4.740 -0.000 0.000 0.212 106 N C -0.306 175.298 175.510 0.156 0.000 1.127 106 N CA -0.479 52.630 53.050 0.098 0.000 0.834 106 N CB 0.183 38.715 38.487 0.073 0.000 1.014 106 N HN 0.501 nan 8.380 nan 0.000 0.491 107 A N 2.607 125.557 122.820 0.217 0.000 2.444 107 A HA 0.318 4.638 4.320 -0.000 0.000 0.273 107 A C -1.978 175.848 177.584 0.404 0.000 1.136 107 A CA -1.088 51.130 52.037 0.302 0.000 0.799 107 A CB 0.015 19.235 19.000 0.367 0.000 1.081 107 A HN 0.197 nan 8.150 nan 0.000 0.509 108 P HA 0.059 nan 4.420 nan 0.000 0.272 108 P C -0.564 176.837 177.300 0.168 0.000 1.223 108 P CA -0.116 63.108 63.100 0.207 0.000 0.784 108 P CB 0.386 32.151 31.700 0.108 0.000 0.923 109 F N 3.843 123.526 119.950 -0.445 0.000 2.439 109 F HA 0.288 4.815 4.527 -0.000 0.000 0.356 109 F C -0.876 174.799 175.800 -0.208 0.000 1.161 109 F CA -0.624 57.023 58.000 -0.589 0.000 1.151 109 F CB -0.145 37.970 39.000 -1.476 0.000 1.222 109 F HN -0.044 nan 8.300 nan 0.000 0.558 110 V N 6.603 126.332 119.914 -0.308 0.000 2.588 110 V HA 0.544 4.664 4.120 -0.000 0.000 0.304 110 V C -0.738 175.186 176.094 -0.283 0.000 1.042 110 V CA -0.952 61.155 62.300 -0.322 0.000 0.877 110 V CB 1.793 33.547 31.823 -0.114 0.000 0.996 110 V HN 0.430 nan 8.190 nan 0.000 0.425 111 V N 4.524 124.241 119.914 -0.329 0.000 2.487 111 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 111 V C -0.420 175.539 176.094 -0.226 0.000 1.028 111 V CA -0.562 61.619 62.300 -0.197 0.000 0.860 111 V CB 1.695 33.425 31.823 -0.155 0.000 0.991 111 V HN 0.954 nan 8.190 nan 0.000 0.427 112 Q N 3.879 123.531 119.800 -0.246 0.000 2.306 112 Q HA 0.698 5.038 4.340 -0.000 0.000 0.265 112 Q C -1.192 174.613 176.000 -0.325 0.000 1.022 112 Q CA -0.676 54.970 55.803 -0.261 0.000 0.853 112 Q CB 3.149 31.775 28.738 -0.187 0.000 1.327 112 Q HN 0.635 nan 8.270 nan 0.000 0.449 113 I N 1.948 122.288 120.570 -0.382 0.000 2.378 113 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 113 I C -1.059 174.743 176.117 -0.525 0.000 0.992 113 I CA -0.677 60.366 61.300 -0.429 0.000 1.154 113 I CB 0.847 38.602 38.000 -0.409 0.000 1.315 113 I HN 0.520 nan 8.210 nan 0.000 0.448 114 Y N 4.804 124.656 120.300 -0.747 0.000 2.446 114 Y HA 0.415 4.965 4.550 0.000 0.000 0.338 114 Y C 0.093 175.600 175.900 -0.655 0.000 1.055 114 Y CA -0.633 57.000 58.100 -0.778 0.000 1.101 114 Y CB 1.938 39.650 38.460 -1.246 0.000 1.221 114 Y HN 0.384 nan 8.280 nan 0.000 0.460 115 K N 4.472 124.711 120.400 -0.268 0.000 2.425 115 K HA 0.340 4.660 4.320 -0.000 0.000 0.259 115 K C -0.398 176.188 176.600 -0.023 0.000 0.978 115 K CA -0.360 55.835 56.287 -0.153 0.000 0.883 115 K CB 0.482 32.891 32.500 -0.152 0.000 1.110 115 K HN 0.797 nan 8.250 nan 0.000 0.436 116 K N 1.590 122.029 120.400 0.066 0.000 1.721 116 K HA -0.298 4.022 4.320 -0.000 0.000 0.121 116 K C 0.261 176.988 176.600 0.211 0.000 1.152 116 K CA 1.983 58.353 56.287 0.139 0.000 0.360 116 K CB -0.915 31.625 32.500 0.067 0.000 0.626 116 K HN 0.712 nan 8.250 nan 0.000 0.878 117 N N 2.202 120.993 118.700 0.151 0.000 2.235 117 N HA 0.060 4.800 4.740 -0.000 0.000 0.209 117 N C -0.979 174.654 175.510 0.206 0.000 1.122 117 N CA 0.439 53.607 53.050 0.198 0.000 0.845 117 N CB 0.243 38.794 38.487 0.106 0.000 1.004 117 N HN 0.261 nan 8.380 nan 0.000 0.499 118 D N 0.578 121.037 120.400 0.098 0.000 2.217 118 D HA 0.188 4.828 4.640 -0.000 0.000 0.243 118 D C 0.182 176.292 176.300 -0.316 0.000 1.054 118 D CA -0.430 53.533 54.000 -0.062 0.000 0.838 118 D CB 2.636 43.393 40.800 -0.072 0.000 1.162 118 D HN -0.249 nan 8.370 nan 0.000 0.472 119 V N 3.416 123.021 119.914 -0.515 0.000 2.446 119 V HA 0.014 4.134 4.120 -0.000 0.000 0.276 119 V C 1.746 177.554 176.094 -0.477 0.000 1.030 119 V CA 0.017 61.837 62.300 -0.799 0.000 1.033 119 V CB 0.475 31.890 31.823 -0.681 0.000 0.993 119 V HN 0.498 nan 8.190 nan 0.000 0.477 120 L N 3.775 124.694 121.223 -0.507 0.000 2.131 120 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 120 L C 1.028 177.720 176.870 -0.297 0.000 1.087 120 L CA 0.992 55.578 54.840 -0.424 0.000 0.767 120 L CB -0.007 41.633 42.059 -0.698 0.000 0.917 120 L HN 0.925 nan 8.230 nan 0.000 0.441 121 Q N -1.994 117.613 119.800 -0.321 0.000 2.527 121 Q HA 0.375 4.715 4.340 -0.000 0.000 0.280 121 Q C -1.365 174.494 176.000 -0.234 0.000 0.977 121 Q CA -0.797 54.888 55.803 -0.196 0.000 0.837 121 Q CB 1.738 30.425 28.738 -0.086 0.000 1.454 121 Q HN -0.231 nan 8.270 nan 0.000 0.387 122 T N 2.151 116.602 114.554 -0.172 0.000 2.879 122 T HA 0.643 4.993 4.350 -0.000 0.000 0.290 122 T C -0.884 173.735 174.700 -0.135 0.000 0.993 122 T CA -0.553 61.446 62.100 -0.168 0.000 0.975 122 T CB 0.669 69.448 68.868 -0.148 0.000 0.981 122 T HN 0.457 nan 8.240 nan 0.000 0.439 123 L N 4.266 125.393 121.223 -0.160 0.000 2.401 123 L HA 0.802 5.141 4.340 -0.000 0.000 0.266 123 L C -0.516 176.222 176.870 -0.220 0.000 0.991 123 L CA -1.080 53.665 54.840 -0.158 0.000 0.818 123 L CB 1.975 43.942 42.059 -0.153 0.000 1.321 123 L HN 0.605 nan 8.230 nan 0.000 0.413 124 M N 1.729 121.222 119.600 -0.179 0.000 2.365 124 M HA 0.608 5.088 4.480 -0.000 0.000 0.287 124 M C -1.623 174.620 176.300 -0.096 0.000 1.154 124 M CA -0.671 54.507 55.300 -0.203 0.000 0.941 124 M CB 2.361 34.879 32.600 -0.137 0.000 1.704 124 M HN 0.586 nan 8.290 nan 0.000 0.479 125 N N -0.599 118.075 118.700 -0.042 0.000 3.157 125 N HA 0.376 5.116 4.740 -0.000 0.000 0.291 125 N C -1.633 173.952 175.510 0.124 0.000 1.515 125 N CA -0.766 52.323 53.050 0.065 0.000 0.807 125 N CB 0.814 39.358 38.487 0.095 0.000 1.672 125 N HN 0.687 nan 8.380 nan 0.000 0.592 126 D N -0.198 120.288 120.400 0.144 0.000 2.845 126 D HA 0.239 4.879 4.640 -0.000 0.000 0.235 126 D C -0.636 175.850 176.300 0.310 0.000 1.158 126 D CA -0.377 53.757 54.000 0.224 0.000 0.990 126 D CB -1.328 39.569 40.800 0.161 0.000 1.094 126 D HN 0.506 nan 8.370 nan 0.000 0.486 127 F N -0.235 119.749 119.950 0.058 0.000 2.969 127 F HA -0.311 4.216 4.527 -0.000 0.000 0.273 127 F C 0.680 176.382 175.800 -0.164 0.000 0.986 127 F CA 0.592 58.446 58.000 -0.243 0.000 0.926 127 F CB -1.563 37.256 39.000 -0.302 0.000 0.887 127 F HN 0.294 nan 8.300 nan 0.000 0.816 128 Q N -0.207 119.640 119.800 0.079 0.000 2.297 128 Q HA 0.673 5.013 4.340 -0.000 0.000 0.268 128 Q C 0.365 176.432 176.000 0.112 0.000 1.045 128 Q CA -1.504 54.346 55.803 0.078 0.000 0.861 128 Q CB 2.090 30.884 28.738 0.095 0.000 1.344 128 Q HN 0.246 nan 8.270 nan 0.000 0.452 129 I N 1.877 122.499 120.570 0.086 0.000 2.906 129 I HA -0.192 3.978 4.170 -0.000 0.000 0.301 129 I C -0.440 175.763 176.117 0.143 0.000 1.221 129 I CA 0.437 61.802 61.300 0.109 0.000 1.435 129 I CB 0.031 38.081 38.000 0.083 0.000 1.345 129 I HN 0.277 nan 8.210 nan 0.000 0.558 130 L N 10.578 131.905 121.223 0.174 0.000 2.366 130 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 130 L C -2.451 174.468 176.870 0.082 0.000 1.010 130 L CA -1.915 53.010 54.840 0.141 0.000 0.879 130 L CB 0.853 43.016 42.059 0.174 0.000 1.228 130 L HN 0.238 nan 8.230 nan 0.000 0.439 131 P HA 0.310 nan 4.420 nan 0.000 0.271 131 P C -0.733 176.595 177.300 0.046 0.000 1.218 131 P CA -0.010 63.124 63.100 0.055 0.000 0.780 131 P CB 0.716 32.460 31.700 0.074 0.000 0.901 132 I N -1.747 118.853 120.570 0.050 0.000 3.002 132 I HA 0.903 5.073 4.170 -0.000 0.000 0.310 132 I C 0.294 176.464 176.117 0.089 0.000 1.087 132 I CA -0.706 60.615 61.300 0.035 0.000 1.017 132 I CB 1.972 39.964 38.000 -0.014 0.000 1.226 132 I HN 0.679 nan 8.210 nan 0.000 0.443 133 G N 1.812 110.671 108.800 0.097 0.000 2.482 133 G HA2 0.426 4.386 3.960 -0.000 0.000 0.214 133 G HA3 0.426 4.386 3.960 -0.000 0.000 0.214 133 G C -0.123 174.947 174.900 0.283 0.000 1.271 133 G CA -0.067 45.152 45.100 0.199 0.000 0.944 133 G HN 2.456 nan 8.290 nan 0.000 0.568 134 G N -3.077 105.909 108.800 0.310 0.000 2.369 134 G HA2 0.517 4.477 3.960 -0.000 0.000 0.293 134 G HA3 0.517 4.477 3.960 -0.000 0.000 0.293 134 G C -0.976 173.952 174.900 0.047 0.000 1.301 134 G CA 0.453 45.620 45.100 0.111 0.000 0.913 134 G HN 1.804 nan 8.290 nan 0.000 0.540 135 V N 0.937 120.728 119.914 -0.205 0.000 2.432 135 V HA 0.572 4.692 4.120 -0.000 0.000 0.271 135 V C -0.693 175.137 176.094 -0.440 0.000 1.046 135 V CA 0.116 62.321 62.300 -0.158 0.000 0.945 135 V CB 0.088 31.841 31.823 -0.116 0.000 0.992 135 V HN 0.562 nan 8.190 nan 0.000 0.471 136 Y N 1.890 122.236 120.300 0.077 0.000 2.442 136 Y HA 0.415 4.964 4.550 -0.001 0.000 0.344 136 Y C 0.348 176.301 175.900 0.089 0.000 0.976 136 Y CA -0.934 57.204 58.100 0.063 0.000 1.040 136 Y CB 1.661 40.147 38.460 0.043 0.000 1.228 136 Y HN 0.474 nan 8.280 nan 0.000 0.451 137 E N 3.913 124.225 120.200 0.188 0.000 2.290 137 E HA 0.350 4.700 4.350 -0.000 0.000 0.277 137 E C -1.012 175.661 176.600 0.121 0.000 1.035 137 E CA -0.022 56.449 56.400 0.118 0.000 0.873 137 E CB 0.890 30.626 29.700 0.060 0.000 1.029 137 E HN 0.559 nan 8.360 nan 0.000 0.419 138 L N 2.740 124.020 121.223 0.095 0.000 2.323 138 L HA 0.464 4.804 4.340 -0.000 0.000 0.265 138 L C -0.375 176.391 176.870 -0.173 0.000 1.012 138 L CA -0.943 53.922 54.840 0.042 0.000 0.820 138 L CB 1.549 43.616 42.059 0.014 0.000 1.334 138 L HN 0.485 nan 8.230 nan 0.000 0.427 139 H N -0.167 118.943 119.070 0.067 0.000 2.569 139 H HA 0.559 5.114 4.556 -0.000 0.000 0.357 139 H C -0.114 175.238 175.328 0.039 0.000 1.153 139 H CA -0.467 55.618 56.048 0.061 0.000 1.193 139 H CB 1.844 31.630 29.762 0.040 0.000 1.602 139 H HN 0.750 nan 8.280 nan 0.000 0.523 140 A N 1.518 124.424 122.820 0.144 0.000 2.598 140 A HA 0.336 4.656 4.320 -0.000 0.000 0.239 140 A C 1.577 179.206 177.584 0.075 0.000 1.032 140 A CA 1.200 53.291 52.037 0.091 0.000 0.760 140 A CB -1.092 17.960 19.000 0.088 0.000 0.946 140 A HN 1.239 nan 8.150 nan 0.000 0.512 141 G N 2.054 110.874 108.800 0.034 0.000 2.234 141 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.235 141 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.235 141 G C -0.020 174.888 174.900 0.014 0.000 0.997 141 G CA 0.269 45.382 45.100 0.021 0.000 0.623 141 G HN 0.861 nan 8.290 nan 0.000 0.514 142 D N 1.860 122.270 120.400 0.017 0.000 2.458 142 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 142 D C 0.334 176.623 176.300 -0.017 0.000 1.146 142 D CA 0.210 54.212 54.000 0.004 0.000 0.877 142 D CB 0.374 41.172 40.800 -0.002 0.000 1.176 142 D HN 0.297 nan 8.370 nan 0.000 0.461 143 N N 2.596 121.309 118.700 0.021 0.000 2.434 143 N HA 0.257 4.997 4.740 -0.000 0.000 0.272 143 N C -0.260 175.300 175.510 0.083 0.000 1.040 143 N CA -0.375 52.711 53.050 0.060 0.000 0.956 143 N CB 1.618 40.166 38.487 0.103 0.000 1.108 143 N HN 0.281 nan 8.380 nan 0.000 0.481 144 I N 3.226 123.826 120.570 0.049 0.000 2.474 144 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 144 I C -0.467 175.699 176.117 0.082 0.000 1.005 144 I CA -0.661 60.618 61.300 -0.035 0.000 1.113 144 I CB 0.874 38.810 38.000 -0.108 0.000 1.289 144 I HN 0.517 nan 8.210 nan 0.000 0.436 145 Y N 4.246 124.463 120.300 -0.139 0.000 2.641 145 Y HA 0.667 5.217 4.550 0.000 0.000 0.333 145 Y C -1.985 173.718 175.900 -0.328 0.000 1.174 145 Y CA -1.364 56.608 58.100 -0.214 0.000 1.057 145 Y CB 0.850 39.199 38.460 -0.185 0.000 1.322 145 Y HN 0.236 nan 8.280 nan 0.000 0.457 146 L N 2.648 123.622 121.223 -0.414 0.000 2.360 146 L HA 0.622 4.961 4.340 -0.000 0.000 0.271 146 L C -0.409 176.100 176.870 -0.601 0.000 1.057 146 L CA -0.608 53.810 54.840 -0.703 0.000 0.803 146 L CB 1.679 42.995 42.059 -1.237 0.000 1.207 146 L HN 0.750 nan 8.230 nan 0.000 0.445 147 K N 1.383 121.394 120.400 -0.648 0.000 2.443 147 K HA 0.601 4.921 4.320 -0.000 0.000 0.252 147 K C -1.760 174.492 176.600 -0.579 0.000 0.933 147 K CA -0.474 55.525 56.287 -0.482 0.000 0.792 147 K CB 1.130 33.556 32.500 -0.124 0.000 1.185 147 K HN 0.226 nan 8.250 nan 0.000 0.425 148 F N 2.439 122.364 119.950 -0.041 0.000 2.480 148 F HA 0.274 4.801 4.527 -0.000 0.000 0.329 148 F C 1.390 177.175 175.800 -0.024 0.000 1.091 148 F CA -1.119 56.860 58.000 -0.034 0.000 0.972 148 F CB 1.452 40.460 39.000 0.012 0.000 1.150 148 F HN 0.633 nan 8.300 nan 0.000 0.467 149 N N 0.811 119.612 118.700 0.168 0.000 2.061 149 N HA -0.186 4.554 4.740 -0.000 0.000 0.193 149 N C 0.058 175.588 175.510 0.035 0.000 1.030 149 N CA 1.502 54.611 53.050 0.098 0.000 0.856 149 N CB 0.163 38.724 38.487 0.122 0.000 1.023 149 N HN 0.417 nan 8.380 nan 0.000 0.424 150 S N -0.963 114.704 115.700 -0.056 0.000 2.677 150 S HA 0.231 4.701 4.470 -0.000 0.000 0.283 150 S C 0.484 175.017 174.600 -0.112 0.000 1.159 150 S CA -0.896 57.169 58.200 -0.224 0.000 1.001 150 S CB 0.981 63.770 63.200 -0.685 0.000 1.032 150 S HN 0.317 nan 8.310 nan 0.000 0.487 151 K N 3.360 123.773 120.400 0.021 0.000 2.280 151 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 151 K C 0.177 176.761 176.600 -0.027 0.000 1.047 151 K CA 1.591 57.890 56.287 0.020 0.000 0.942 151 K CB -0.384 32.189 32.500 0.121 0.000 0.739 151 K HN 0.624 nan 8.250 nan 0.000 0.457 152 D N 1.093 121.473 120.400 -0.034 0.000 2.310 152 D HA -0.104 4.536 4.640 -0.000 0.000 0.212 152 D C 1.394 177.778 176.300 0.140 0.000 0.965 152 D CA 0.763 54.778 54.000 0.025 0.000 0.879 152 D CB -0.330 40.488 40.800 0.031 0.000 0.921 152 D HN 0.619 nan 8.370 nan 0.000 0.510 153 H N -0.485 118.641 119.070 0.094 0.000 2.547 153 H HA 0.035 4.591 4.556 -0.000 0.000 0.272 153 H C 0.386 175.707 175.328 -0.012 0.000 0.989 153 H CA -0.215 55.910 56.048 0.128 0.000 1.214 153 H CB 0.560 30.475 29.762 0.255 0.000 1.389 153 H HN 0.005 nan 8.280 nan 0.000 0.577 154 I N 1.972 122.563 120.570 0.036 0.000 2.315 154 I HA 0.048 4.218 4.170 -0.000 0.000 0.291 154 I C 0.378 176.476 176.117 -0.031 0.000 1.006 154 I CA -0.484 60.768 61.300 -0.080 0.000 1.265 154 I CB 1.142 38.948 38.000 -0.324 0.000 1.387 154 I HN 0.234 nan 8.210 nan 0.000 0.475 155 Q N 6.178 125.967 119.800 -0.017 0.000 2.295 155 Q HA 0.163 4.503 4.340 -0.000 0.000 0.259 155 Q C 0.518 176.522 176.000 0.007 0.000 0.976 155 Q CA -0.280 55.523 55.803 -0.002 0.000 0.923 155 Q CB 1.090 29.831 28.738 0.005 0.000 1.185 155 Q HN 0.516 nan 8.270 nan 0.000 0.410 156 K N 1.823 122.225 120.400 0.003 0.000 2.097 156 K HA -0.032 4.288 4.320 -0.000 0.000 0.206 156 K C 0.202 176.794 176.600 -0.014 0.000 1.049 156 K CA 1.070 57.356 56.287 -0.001 0.000 0.933 156 K CB -0.018 32.475 32.500 -0.012 0.000 0.717 156 K HN 0.602 nan 8.250 nan 0.000 0.442 157 T N 2.752 117.300 114.554 -0.010 0.000 2.829 157 T HA 0.009 4.359 4.350 -0.000 0.000 0.293 157 T C 0.218 174.931 174.700 0.021 0.000 0.970 157 T CA 0.003 62.098 62.100 -0.008 0.000 1.168 157 T CB 0.262 69.126 68.868 -0.006 0.000 0.911 157 T HN 0.299 nan 8.240 nan 0.000 0.535 158 N N 0.327 119.043 118.700 0.027 0.000 2.878 158 N HA -0.143 4.597 4.740 -0.000 0.000 0.247 158 N C -0.163 175.462 175.510 0.190 0.000 1.021 158 N CA 1.083 54.192 53.050 0.098 0.000 0.873 158 N CB -1.582 36.960 38.487 0.092 0.000 1.128 158 N HN 0.599 nan 8.380 nan 0.000 0.571 159 T N 1.318 115.946 114.554 0.123 0.000 2.806 159 T HA 0.535 4.885 4.350 -0.000 0.000 0.290 159 T C -0.072 174.701 174.700 0.122 0.000 0.966 159 T CA -0.295 61.887 62.100 0.137 0.000 1.060 159 T CB 0.674 69.631 68.868 0.147 0.000 0.927 159 T HN 0.287 nan 8.240 nan 0.000 0.485 160 Y N 0.189 120.511 120.300 0.037 0.000 2.609 160 Y HA 0.779 5.329 4.550 0.000 0.000 0.336 160 Y C -1.756 174.221 175.900 0.128 0.000 1.129 160 Y CA -2.039 55.986 58.100 -0.126 0.000 1.040 160 Y CB 1.061 39.457 38.460 -0.108 0.000 1.310 160 Y HN 0.809 nan 8.280 nan 0.000 0.460 161 W N 0.606 121.955 121.300 0.082 0.000 3.005 161 W HA 0.943 5.603 4.660 0.000 0.000 0.343 161 W C -0.798 175.594 176.519 -0.211 0.000 1.243 161 W CA -1.143 56.105 57.345 -0.163 0.000 1.186 161 W CB 1.120 30.517 29.460 -0.105 0.000 1.453 161 W HN 1.149 nan 8.180 nan 0.000 0.575 162 G N 0.132 108.737 108.800 -0.325 0.000 2.348 162 G HA2 0.607 4.567 3.960 -0.000 0.000 0.296 162 G HA3 0.607 4.567 3.960 -0.000 0.000 0.296 162 G C -1.870 173.004 174.900 -0.043 0.000 1.258 162 G CA -0.439 44.668 45.100 0.012 0.000 0.868 162 G HN 1.371 nan 8.290 nan 0.000 0.488 163 I N -2.025 118.759 120.570 0.358 0.000 2.969 163 I HA 0.885 5.055 4.170 -0.000 0.000 0.307 163 I C -1.187 175.255 176.117 0.543 0.000 1.149 163 I CA -1.351 60.220 61.300 0.451 0.000 1.008 163 I CB 2.590 40.757 38.000 0.278 0.000 1.232 163 I HN 0.703 nan 8.210 nan 0.000 0.435 164 I N 4.014 124.878 120.570 0.490 0.000 2.533 164 I HA 0.455 4.624 4.170 -0.000 0.000 0.290 164 I C -1.358 174.904 176.117 0.240 0.000 1.056 164 I CA -1.099 60.393 61.300 0.320 0.000 1.057 164 I CB 1.960 40.076 38.000 0.194 0.000 1.240 164 I HN 0.723 nan 8.210 nan 0.000 0.423 165 L N 8.169 129.442 121.223 0.085 0.000 2.433 165 L HA 0.332 4.672 4.340 -0.000 0.000 0.275 165 L C -0.351 176.414 176.870 -0.175 0.000 1.128 165 L CA 0.668 55.319 54.840 -0.315 0.000 0.875 165 L CB 0.431 42.324 42.059 -0.278 0.000 1.171 165 L HN 0.653 nan 8.230 nan 0.000 0.463 166 M N 7.709 127.177 119.600 -0.220 0.000 2.233 166 M HA 0.312 4.792 4.480 -0.000 0.000 0.350 166 M C -1.828 174.420 176.300 -0.087 0.000 1.176 166 M CA -1.531 53.709 55.300 -0.100 0.000 1.150 166 M CB 0.615 33.170 32.600 -0.075 0.000 1.530 166 M HN 0.547 nan 8.290 nan 0.000 0.459 167 P HA 0.159 nan 4.420 nan 0.000 0.276 167 P C -1.222 176.062 177.300 -0.027 0.000 1.244 167 P CA -0.441 62.645 63.100 -0.023 0.000 0.801 167 P CB 0.419 32.121 31.700 0.004 0.000 1.006 168 D N 0.856 121.240 120.400 -0.027 0.000 2.449 168 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 168 D C 0.227 176.517 176.300 -0.017 0.000 1.149 168 D CA 0.549 54.528 54.000 -0.035 0.000 0.878 168 D CB 0.265 41.037 40.800 -0.047 0.000 1.198 168 D HN 0.279 nan 8.370 nan 0.000 0.446 169 L N 3.451 124.656 121.223 -0.031 0.000 2.709 169 L HA 0.204 4.544 4.340 -0.000 0.000 0.236 169 L C -1.332 175.502 176.870 -0.060 0.000 1.266 169 L CA -1.051 53.785 54.840 -0.007 0.000 0.987 169 L CB 0.944 43.004 42.059 0.001 0.000 1.306 169 L HN 0.265 nan 8.230 nan 0.000 0.467 170 P HA 0.069 nan 4.420 nan 0.000 0.240 170 P C 0.089 177.117 177.300 -0.453 0.000 1.190 170 P CA 0.389 63.268 63.100 -0.368 0.000 0.781 170 P CB 0.223 31.585 31.700 -0.563 0.000 0.931 171 F N 0.689 120.634 119.950 -0.008 0.000 2.399 171 F HA 0.451 4.978 4.527 -0.000 0.000 0.334 171 F C 0.854 176.650 175.800 -0.007 0.000 1.097 171 F CA -0.931 57.064 58.000 -0.007 0.000 1.076 171 F CB 1.050 40.046 39.000 -0.006 0.000 1.162 171 F HN -0.332 nan 8.300 nan 0.000 0.495 172 I N 1.939 122.618 120.570 0.182 0.000 2.533 172 I HA 0.489 4.659 4.170 -0.000 0.000 0.290 172 I C -0.580 175.587 176.117 0.084 0.000 1.056 172 I CA -0.452 60.904 61.300 0.093 0.000 1.057 172 I CB 2.161 40.189 38.000 0.047 0.000 1.240 172 I HN 0.668 nan 8.210 nan 0.000 0.423 173 S N 0.000 115.734 115.700 0.057 0.000 2.498 173 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 173 S CA 0.000 58.223 58.200 0.038 0.000 1.107 173 S CB 0.000 63.218 63.200 0.030 0.000 0.593 173 S HN 0.000 nan 8.310 nan 0.000 0.517