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 2z0s_1_A DATA FIRST_RESID 60 DATA SEQUENCE EIYVPQAGDV VIGLIQSVGI MNWFVDINSP YVAVLSVQDF LGRPFNPAVD DATA SEQUENCE DMQSLLKVGD YIKAKVVAFD KTRSPLLTVQ GEGLGRIVRG KIVEISPAKV DATA SEQUENCE PRVIGRKMSM LKTLEEKTEC KIFVARNGRI HLECPNEDLE AIAVMAIKII DATA SEQUENCE DEEAYTSGLT KRIIKFIEEE RRIRE 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 60 E HA 0.000 nan 4.350 nan 0.000 0.291 60 E C 0.000 176.630 176.600 0.050 0.000 1.382 60 E CA 0.000 56.420 56.400 0.033 0.000 0.976 60 E CB 0.000 29.716 29.700 0.026 0.000 0.812 61 I N 1.911 122.521 120.570 0.067 0.000 3.445 61 I HA 0.450 4.621 4.170 0.001 0.000 0.303 61 I C -0.382 175.824 176.117 0.149 0.000 1.129 61 I CA -1.568 59.795 61.300 0.104 0.000 0.989 61 I CB 0.941 39.003 38.000 0.103 0.000 1.314 61 I HN 0.530 nan 8.210 nan 0.000 0.488 62 Y N 2.293 122.620 120.300 0.046 0.000 2.497 62 Y HA 0.359 4.909 4.550 0.001 0.000 0.334 62 Y C -0.630 175.317 175.900 0.079 0.000 1.199 62 Y CA -0.163 57.970 58.100 0.056 0.000 1.425 62 Y CB 0.613 39.106 38.460 0.056 0.000 1.291 62 Y HN 0.113 nan 8.280 nan 0.000 0.562 63 V N 8.780 128.342 119.914 -0.587 0.000 2.525 63 V HA 0.318 4.439 4.120 0.001 0.000 0.299 63 V C -2.243 173.379 176.094 -0.785 0.000 1.034 63 V CA -2.096 59.893 62.300 -0.518 0.000 0.863 63 V CB 1.681 33.394 31.823 -0.183 0.000 0.999 63 V HN 0.737 nan 8.190 nan 0.000 0.423 64 P HA 0.164 nan 4.420 nan 0.000 0.267 64 P C -0.853 176.557 177.300 0.183 0.000 1.201 64 P CA 0.097 63.078 63.100 -0.197 0.000 0.775 64 P CB 0.301 31.978 31.700 -0.039 0.000 0.854 65 Q N 0.929 120.864 119.800 0.225 0.000 2.406 65 Q HA 0.459 4.800 4.340 0.001 0.000 0.244 65 Q C -0.763 175.370 176.000 0.221 0.000 0.884 65 Q CA -0.786 55.160 55.803 0.238 0.000 0.813 65 Q CB 1.721 30.545 28.738 0.144 0.000 1.368 65 Q HN 0.525 nan 8.270 nan 0.000 0.439 66 A N 1.775 124.764 122.820 0.281 0.000 2.415 66 A HA 0.141 4.461 4.320 0.001 0.000 0.298 66 A C 1.243 178.898 177.584 0.118 0.000 1.070 66 A CA 1.712 53.856 52.037 0.179 0.000 1.116 66 A CB -1.086 18.024 19.000 0.183 0.000 0.849 66 A HN 1.137 nan 8.150 nan 0.000 0.478 67 G N 1.448 110.309 108.800 0.102 0.000 3.110 67 G HA2 -0.114 3.847 3.960 0.001 0.000 0.205 67 G HA3 -0.114 3.847 3.960 0.001 0.000 0.205 67 G C -0.177 174.785 174.900 0.105 0.000 1.019 67 G CA 0.003 45.157 45.100 0.089 0.000 0.826 67 G HN 0.632 nan 8.290 nan 0.000 0.481 68 D N 2.317 122.801 120.400 0.140 0.000 2.356 68 D HA 0.336 4.977 4.640 0.001 0.000 0.272 68 D C 0.934 177.324 176.300 0.151 0.000 1.337 68 D CA 0.358 54.460 54.000 0.170 0.000 0.970 68 D CB 1.307 42.282 40.800 0.291 0.000 1.092 68 D HN 0.191 nan 8.370 nan 0.000 0.516 69 V N 3.291 123.292 119.914 0.145 0.000 2.585 69 V HA 0.071 4.192 4.120 0.001 0.000 0.296 69 V C 0.816 177.024 176.094 0.189 0.000 1.035 69 V CA 0.020 62.415 62.300 0.158 0.000 1.084 69 V CB 1.096 33.047 31.823 0.213 0.000 0.953 69 V HN 0.204 nan 8.190 nan 0.000 0.483 70 V N 5.327 125.329 119.914 0.148 0.000 3.102 70 V HA 0.521 4.641 4.120 0.001 0.000 0.312 70 V C -0.363 175.814 176.094 0.138 0.000 1.135 70 V CA -0.806 61.575 62.300 0.135 0.000 1.022 70 V CB 2.561 34.453 31.823 0.116 0.000 1.056 70 V HN 0.562 nan 8.190 nan 0.000 0.436 71 I N 2.342 122.996 120.570 0.141 0.000 2.312 71 I HA 0.530 4.700 4.170 0.001 0.000 0.290 71 I C 0.605 176.813 176.117 0.153 0.000 1.008 71 I CA 0.253 61.641 61.300 0.146 0.000 1.226 71 I CB 1.086 39.178 38.000 0.154 0.000 1.371 71 I HN 0.775 nan 8.210 nan 0.000 0.468 72 G N 6.351 115.228 108.800 0.128 0.000 2.420 72 G HA2 0.577 4.538 3.960 0.001 0.000 0.331 72 G HA3 0.577 4.538 3.960 0.001 0.000 0.331 72 G C -1.430 173.475 174.900 0.009 0.000 1.168 72 G CA -0.440 44.709 45.100 0.083 0.000 0.936 72 G HN 0.404 nan 8.290 nan 0.000 0.479 73 L N 3.291 124.468 121.223 -0.077 0.000 2.298 73 L HA 0.456 4.796 4.340 0.001 0.000 0.284 73 L C -0.108 176.634 176.870 -0.212 0.000 1.013 73 L CA -1.075 53.555 54.840 -0.349 0.000 0.824 73 L CB 1.102 42.949 42.059 -0.353 0.000 1.221 73 L HN 0.335 nan 8.230 nan 0.000 0.418 74 I N 5.574 125.994 120.570 -0.250 0.000 2.680 74 I HA -0.039 4.132 4.170 0.001 0.000 0.286 74 I C 1.302 177.370 176.117 -0.082 0.000 1.144 74 I CA 0.665 61.876 61.300 -0.148 0.000 1.370 74 I CB 0.026 37.902 38.000 -0.207 0.000 1.420 74 I HN 0.823 nan 8.210 nan 0.000 0.540 75 Q N 4.290 124.094 119.800 0.007 0.000 1.946 75 Q HA -0.025 4.315 4.340 0.001 0.000 0.199 75 Q C 0.375 176.418 176.000 0.072 0.000 0.979 75 Q CA 1.261 57.085 55.803 0.036 0.000 0.834 75 Q CB 0.217 29.002 28.738 0.078 0.000 0.899 75 Q HN 0.835 nan 8.270 nan 0.000 0.431 76 S N -0.777 115.022 115.700 0.165 0.000 2.569 76 S HA 0.612 5.083 4.470 0.001 0.000 0.280 76 S C -0.634 174.115 174.600 0.248 0.000 1.111 76 S CA -1.032 57.283 58.200 0.192 0.000 0.887 76 S CB 2.147 65.464 63.200 0.196 0.000 1.095 76 S HN 0.014 nan 8.310 nan 0.000 0.476 77 V N 1.490 121.505 119.914 0.168 0.000 2.612 77 V HA 0.818 4.938 4.120 0.001 0.000 0.301 77 V C 0.944 177.038 176.094 -0.001 0.000 1.046 77 V CA 0.132 62.477 62.300 0.075 0.000 0.946 77 V CB 1.345 33.223 31.823 0.091 0.000 1.003 77 V HN 1.202 nan 8.190 nan 0.000 0.459 78 G N 1.825 110.496 108.800 -0.216 0.000 3.234 78 G HA2 0.469 4.430 3.960 0.001 0.000 0.159 78 G HA3 0.469 4.430 3.960 0.001 0.000 0.159 78 G C 0.386 175.128 174.900 -0.263 0.000 1.175 78 G CA -0.305 44.718 45.100 -0.128 0.000 0.900 78 G HN 0.388 nan 8.290 nan 0.000 0.621 79 I N -0.307 120.115 120.570 -0.247 0.000 2.685 79 I HA 0.216 4.387 4.170 0.001 0.000 0.251 79 I C 2.374 178.133 176.117 -0.597 0.000 1.102 79 I CA 1.104 62.251 61.300 -0.255 0.000 1.442 79 I CB -0.540 37.427 38.000 -0.055 0.000 1.194 79 I HN 0.330 nan 8.210 nan 0.000 0.448 80 M N -0.309 118.946 119.600 -0.575 0.000 2.367 80 M HA 0.175 4.655 4.480 0.001 0.000 0.256 80 M C -0.155 175.677 176.300 -0.779 0.000 1.091 80 M CA 0.263 55.080 55.300 -0.805 0.000 1.049 80 M CB 0.393 32.767 32.600 -0.376 0.000 1.406 80 M HN 0.115 nan 8.290 nan 0.000 0.498 81 N N -0.591 117.660 118.700 -0.748 0.000 2.509 81 N HA 0.411 5.152 4.740 0.001 0.000 0.280 81 N C -1.764 173.157 175.510 -0.981 0.000 1.306 81 N CA -0.473 52.122 53.050 -0.757 0.000 0.782 81 N CB 1.876 40.011 38.487 -0.587 0.000 1.493 81 N HN 0.062 nan 8.380 nan 0.000 0.498 82 W N 0.764 121.652 121.300 -0.686 0.000 2.785 82 W HA 0.448 5.109 4.660 0.001 0.000 0.333 82 W C -1.180 174.916 176.519 -0.705 0.000 1.062 82 W CA -0.430 56.546 57.345 -0.616 0.000 1.233 82 W CB 1.071 30.320 29.460 -0.352 0.000 1.413 82 W HN 0.355 nan 8.180 nan 0.000 0.489 83 F N 2.340 122.381 119.950 0.153 0.000 2.404 83 F HA 0.370 4.897 4.527 0.001 0.000 0.354 83 F C 0.579 176.411 175.800 0.052 0.000 1.122 83 F CA -1.123 56.921 58.000 0.074 0.000 1.080 83 F CB 0.702 39.722 39.000 0.034 0.000 1.131 83 F HN -0.034 nan 8.300 nan 0.000 0.471 84 V N 0.005 120.019 119.914 0.167 0.000 2.459 84 V HA 0.476 4.597 4.120 0.001 0.000 0.295 84 V C -0.381 175.764 176.094 0.085 0.000 1.029 84 V CA -0.859 61.490 62.300 0.081 0.000 0.874 84 V CB 1.646 33.489 31.823 0.034 0.000 0.985 84 V HN 0.660 nan 8.190 nan 0.000 0.438 85 D N 3.307 123.738 120.400 0.052 0.000 2.358 85 D HA 0.159 4.799 4.640 0.001 0.000 0.258 85 D C 0.144 176.496 176.300 0.087 0.000 1.223 85 D CA 0.075 54.112 54.000 0.062 0.000 0.886 85 D CB 1.487 42.308 40.800 0.035 0.000 1.120 85 D HN 0.636 nan 8.370 nan 0.000 0.482 86 I N 3.487 124.129 120.570 0.120 0.000 4.082 86 I HA 0.157 4.328 4.170 0.001 0.000 0.337 86 I C 0.380 176.626 176.117 0.214 0.000 1.352 86 I CA -0.068 61.330 61.300 0.164 0.000 1.097 86 I CB -0.775 37.332 38.000 0.179 0.000 1.048 86 I HN 0.578 nan 8.210 nan 0.000 0.393 87 N N 0.196 119.001 118.700 0.175 0.000 2.780 87 N HA -0.201 4.539 4.740 0.001 0.000 0.247 87 N C -0.504 175.165 175.510 0.265 0.000 1.076 87 N CA 0.913 54.070 53.050 0.178 0.000 0.688 87 N CB -0.884 37.686 38.487 0.139 0.000 0.957 87 N HN 0.402 nan 8.380 nan 0.000 0.551 88 S N -1.228 114.602 115.700 0.215 0.000 2.618 88 S HA 0.709 5.180 4.470 0.001 0.000 0.277 88 S C -1.717 172.968 174.600 0.141 0.000 1.138 88 S CA -0.782 57.527 58.200 0.181 0.000 0.844 88 S CB 1.522 64.805 63.200 0.138 0.000 1.127 88 S HN 0.038 nan 8.310 nan 0.000 0.474 89 P HA -0.023 nan 4.420 nan 0.000 0.216 89 P C -0.278 177.073 177.300 0.084 0.000 1.153 89 P CA 1.194 64.377 63.100 0.139 0.000 0.848 89 P CB -0.128 31.716 31.700 0.240 0.000 0.787 90 Y N -0.167 120.158 120.300 0.041 0.000 2.320 90 Y HA 0.231 4.781 4.550 0.001 0.000 0.334 90 Y C 0.752 176.680 175.900 0.047 0.000 1.055 90 Y CA -1.089 57.038 58.100 0.045 0.000 1.143 90 Y CB 1.007 39.508 38.460 0.069 0.000 1.193 90 Y HN -0.338 nan 8.280 nan 0.000 0.477 91 V N 4.561 124.540 119.914 0.109 0.000 2.521 91 V HA 0.312 4.433 4.120 0.001 0.000 0.286 91 V C 0.598 176.782 176.094 0.150 0.000 1.034 91 V CA -0.525 61.840 62.300 0.108 0.000 1.045 91 V CB 0.038 31.898 31.823 0.063 0.000 0.974 91 V HN 0.913 nan 8.190 nan 0.000 0.480 92 A N 5.608 128.506 122.820 0.130 0.000 2.257 92 A HA 0.789 5.110 4.320 0.001 0.000 0.289 92 A C -0.353 177.317 177.584 0.143 0.000 1.095 92 A CA -0.426 51.666 52.037 0.092 0.000 0.836 92 A CB 0.951 19.977 19.000 0.045 0.000 1.111 92 A HN 0.666 nan 8.150 nan 0.000 0.497 93 V N 0.023 119.995 119.914 0.097 0.000 2.876 93 V HA 0.634 4.755 4.120 0.001 0.000 0.312 93 V C -1.080 175.038 176.094 0.040 0.000 1.085 93 V CA -0.491 61.862 62.300 0.087 0.000 0.945 93 V CB 1.648 33.536 31.823 0.110 0.000 1.017 93 V HN 0.879 nan 8.190 nan 0.000 0.428 94 L N 3.547 124.793 121.223 0.039 0.000 2.476 94 L HA 0.740 5.080 4.340 0.001 0.000 0.269 94 L C -0.047 176.917 176.870 0.156 0.000 0.965 94 L CA 0.092 55.003 54.840 0.119 0.000 0.845 94 L CB 2.147 44.300 42.059 0.156 0.000 1.259 94 L HN 0.809 nan 8.230 nan 0.000 0.403 95 S N 3.099 118.854 115.700 0.092 0.000 2.616 95 S HA 0.471 4.941 4.470 0.001 0.000 0.277 95 S C 0.965 175.588 174.600 0.039 0.000 1.234 95 S CA -0.376 57.798 58.200 -0.044 0.000 1.028 95 S CB 1.672 64.838 63.200 -0.057 0.000 0.988 95 S HN 0.510 nan 8.310 nan 0.000 0.522 96 V N 2.089 121.829 119.914 -0.290 0.000 3.078 96 V HA -0.102 4.018 4.120 0.001 0.000 0.265 96 V C 2.510 178.648 176.094 0.074 0.000 1.122 96 V CA 1.220 63.412 62.300 -0.180 0.000 1.141 96 V CB -1.203 30.230 31.823 -0.649 0.000 0.735 96 V HN 0.776 nan 8.190 nan 0.000 0.498 97 Q N 0.199 120.015 119.800 0.027 0.000 1.965 97 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 97 Q C 2.203 178.269 176.000 0.111 0.000 0.981 97 Q CA 1.856 57.706 55.803 0.079 0.000 0.834 97 Q CB -0.648 28.115 28.738 0.043 0.000 0.900 97 Q HN 0.635 nan 8.270 nan 0.000 0.426 98 D N 0.037 120.503 120.400 0.110 0.000 2.117 98 D HA -0.160 4.481 4.640 0.001 0.000 0.197 98 D C 1.859 178.234 176.300 0.125 0.000 0.987 98 D CA 0.664 54.724 54.000 0.100 0.000 0.829 98 D CB -0.104 40.749 40.800 0.089 0.000 0.961 98 D HN 0.098 nan 8.370 nan 0.000 0.460 99 F N 0.931 120.940 119.950 0.099 0.000 2.126 99 F HA -0.131 4.397 4.527 0.001 0.000 0.299 99 F C 2.255 178.106 175.800 0.085 0.000 1.096 99 F CA 1.257 59.325 58.000 0.112 0.000 1.255 99 F CB -0.101 39.058 39.000 0.264 0.000 0.997 99 F HN -0.052 nan 8.300 nan 0.000 0.479 100 L N -0.758 120.622 121.223 0.262 0.000 2.477 100 L HA 0.233 4.574 4.340 0.001 0.000 0.220 100 L C 1.457 178.366 176.870 0.064 0.000 1.106 100 L CA 0.551 55.491 54.840 0.166 0.000 0.851 100 L CB -0.604 41.603 42.059 0.246 0.000 0.994 100 L HN 0.305 nan 8.230 nan 0.000 0.462 101 G N 1.571 110.402 108.800 0.053 0.000 2.295 101 G HA2 -0.293 3.667 3.960 0.001 0.000 0.287 101 G HA3 -0.293 3.667 3.960 0.001 0.000 0.287 101 G C 0.081 175.006 174.900 0.043 0.000 1.055 101 G CA 0.425 45.542 45.100 0.028 0.000 0.922 101 G HN 0.319 nan 8.290 nan 0.000 0.503 102 R N -0.307 120.234 120.500 0.069 0.000 2.644 102 R HA 0.357 4.697 4.340 0.001 0.000 0.257 102 R C -2.931 173.425 176.300 0.093 0.000 1.082 102 R CA -1.324 54.818 56.100 0.070 0.000 0.927 102 R CB 1.659 32.002 30.300 0.073 0.000 1.258 102 R HN 0.058 nan 8.270 nan 0.000 0.459 103 P HA 0.021 nan 4.420 nan 0.000 0.267 103 P C -0.263 177.124 177.300 0.146 0.000 1.200 103 P CA -0.236 62.920 63.100 0.094 0.000 0.772 103 P CB 0.235 31.968 31.700 0.054 0.000 0.855 104 F N 3.084 123.026 119.950 -0.014 0.000 2.518 104 F HA 0.177 4.704 4.527 0.001 0.000 0.359 104 F C 0.515 176.299 175.800 -0.027 0.000 1.118 104 F CA -0.259 57.723 58.000 -0.031 0.000 1.287 104 F CB -0.109 38.851 39.000 -0.067 0.000 1.132 104 F HN 0.264 nan 8.300 nan 0.000 0.587 105 N N 6.982 125.295 118.700 -0.645 0.000 2.790 105 N HA 0.390 5.130 4.740 0.001 0.000 0.256 105 N C -2.265 172.764 175.510 -0.802 0.000 1.409 105 N CA -2.072 50.627 53.050 -0.585 0.000 0.799 105 N CB 1.035 39.382 38.487 -0.233 0.000 1.170 105 N HN 0.136 nan 8.380 nan 0.000 0.507 106 P HA -0.251 nan 4.420 nan 0.000 0.219 106 P C 0.478 177.597 177.300 -0.302 0.000 1.149 106 P CA 1.458 64.142 63.100 -0.693 0.000 0.835 106 P CB 0.386 31.833 31.700 -0.422 0.000 0.778 107 A N -0.970 121.701 122.820 -0.249 0.000 2.618 107 A HA 0.045 4.365 4.320 0.001 0.000 0.199 107 A C 0.676 178.197 177.584 -0.105 0.000 1.666 107 A CA 0.596 52.551 52.037 -0.137 0.000 0.621 107 A CB -0.837 18.096 19.000 -0.111 0.000 1.172 107 A HN -0.070 nan 8.150 nan 0.000 0.489 108 V N 1.111 120.973 119.914 -0.087 0.000 2.299 108 V HA 0.426 4.546 4.120 0.001 0.000 0.255 108 V C 0.068 176.130 176.094 -0.053 0.000 1.100 108 V CA 1.409 63.678 62.300 -0.053 0.000 0.938 108 V CB -0.269 31.532 31.823 -0.036 0.000 1.139 108 V HN 0.960 nan 8.190 nan 0.000 0.490 109 D N 1.940 122.318 120.400 -0.037 0.000 1.739 109 D HA -0.115 4.526 4.640 0.001 0.000 0.149 109 D C 0.379 176.713 176.300 0.058 0.000 1.439 109 D CA 0.119 54.121 54.000 0.003 0.000 0.517 109 D CB -0.617 40.160 40.800 -0.038 0.000 3.279 109 D HN 0.478 nan 8.370 nan 0.000 0.191 110 D N 1.355 121.776 120.400 0.036 0.000 3.146 110 D HA -0.030 4.611 4.640 0.001 0.000 0.205 110 D C -0.576 175.818 176.300 0.156 0.000 1.060 110 D CA 1.044 55.188 54.000 0.239 0.000 0.765 110 D CB 0.297 41.163 40.800 0.108 0.000 1.160 110 D HN 0.304 nan 8.370 nan 0.000 0.523 111 M N 3.707 123.403 119.600 0.161 0.000 2.571 111 M HA -0.019 4.462 4.480 0.001 0.000 0.179 111 M C -1.174 175.176 176.300 0.084 0.000 1.009 111 M CA -0.476 54.882 55.300 0.097 0.000 0.864 111 M CB 1.314 33.969 32.600 0.092 0.000 3.064 111 M HN 0.325 nan 8.290 nan 0.000 0.364 112 Q N 1.486 121.313 119.800 0.045 0.000 3.026 112 Q HA 0.327 4.668 4.340 0.001 0.000 0.258 112 Q C 0.828 176.891 176.000 0.105 0.000 1.388 112 Q CA 0.101 55.946 55.803 0.070 0.000 1.000 112 Q CB -0.137 28.570 28.738 -0.051 0.000 1.634 112 Q HN 0.653 nan 8.270 nan 0.000 0.571 113 S N -0.406 115.357 115.700 0.105 0.000 2.967 113 S HA 0.184 4.654 4.470 0.001 0.000 0.236 113 S C 0.450 175.064 174.600 0.024 0.000 0.804 113 S CA -0.314 57.918 58.200 0.053 0.000 1.223 113 S CB -0.302 62.923 63.200 0.042 0.000 1.268 113 S HN 0.421 nan 8.310 nan 0.000 0.573 114 L N 0.683 121.916 121.223 0.015 0.000 2.515 114 L HA 0.585 4.926 4.340 0.001 0.000 0.223 114 L C -0.230 176.456 176.870 -0.307 0.000 1.079 114 L CA 0.473 55.245 54.840 -0.114 0.000 0.857 114 L CB 0.365 42.293 42.059 -0.218 0.000 1.050 114 L HN 0.360 nan 8.230 nan 0.000 0.476 115 L N 0.285 121.328 121.223 -0.300 0.000 2.580 115 L HA 0.339 4.680 4.340 0.001 0.000 0.266 115 L C -0.811 175.944 176.870 -0.191 0.000 0.955 115 L CA -0.433 54.114 54.840 -0.488 0.000 0.886 115 L CB 2.190 43.471 42.059 -1.298 0.000 1.263 115 L HN -0.037 nan 8.230 nan 0.000 0.406 116 K N 1.492 121.809 120.400 -0.139 0.000 2.502 116 K HA 0.649 4.970 4.320 0.001 0.000 0.252 116 K C -0.692 175.863 176.600 -0.075 0.000 1.043 116 K CA -0.930 55.329 56.287 -0.048 0.000 0.999 116 K CB 1.749 34.228 32.500 -0.036 0.000 1.343 116 K HN 0.120 nan 8.250 nan 0.000 0.513 117 V N 0.836 120.727 119.914 -0.038 0.000 2.432 117 V HA 0.339 4.459 4.120 0.001 0.000 0.275 117 V C 0.902 176.945 176.094 -0.085 0.000 1.043 117 V CA 1.027 63.294 62.300 -0.054 0.000 0.925 117 V CB 0.326 32.140 31.823 -0.014 0.000 0.985 117 V HN 1.129 nan 8.190 nan 0.000 0.466 118 G N 4.131 112.839 108.800 -0.153 0.000 2.255 118 G HA2 -0.147 3.813 3.960 0.001 0.000 0.196 118 G HA3 -0.147 3.813 3.960 0.001 0.000 0.196 118 G C -0.095 174.653 174.900 -0.253 0.000 0.998 118 G CA -0.328 44.667 45.100 -0.174 0.000 0.656 118 G HN 0.615 nan 8.290 nan 0.000 0.490 119 D N 0.285 120.542 120.400 -0.238 0.000 2.372 119 D HA 0.539 5.179 4.640 0.001 0.000 0.243 119 D C -0.175 175.920 176.300 -0.340 0.000 1.121 119 D CA 0.391 54.265 54.000 -0.210 0.000 0.898 119 D CB 0.516 41.195 40.800 -0.203 0.000 1.202 119 D HN 0.221 nan 8.370 nan 0.000 0.428 120 Y N 0.615 120.858 120.300 -0.094 0.000 2.387 120 Y HA 0.463 5.014 4.550 0.001 0.000 0.336 120 Y C 0.394 176.221 175.900 -0.122 0.000 1.067 120 Y CA -0.904 57.142 58.100 -0.089 0.000 1.114 120 Y CB 1.257 39.673 38.460 -0.073 0.000 1.208 120 Y HN 0.186 nan 8.280 nan 0.000 0.458 121 I N 0.145 120.725 120.570 0.016 0.000 2.569 121 I HA 0.520 4.690 4.170 0.001 0.000 0.290 121 I C -1.140 174.959 176.117 -0.028 0.000 1.088 121 I CA -1.186 60.086 61.300 -0.047 0.000 1.047 121 I CB 2.020 39.957 38.000 -0.105 0.000 1.237 121 I HN 0.406 nan 8.210 nan 0.000 0.421 122 K N 5.075 125.429 120.400 -0.076 0.000 2.310 122 K HA 0.717 5.037 4.320 0.001 0.000 0.290 122 K C -0.736 175.819 176.600 -0.076 0.000 1.077 122 K CA -0.127 56.100 56.287 -0.100 0.000 0.922 122 K CB 0.927 33.296 32.500 -0.217 0.000 1.057 122 K HN 0.901 nan 8.250 nan 0.000 0.479 123 A N 4.401 127.204 122.820 -0.029 0.000 2.539 123 A HA 0.465 4.785 4.320 0.001 0.000 0.296 123 A C -1.198 176.394 177.584 0.013 0.000 1.073 123 A CA -0.903 51.124 52.037 -0.015 0.000 0.700 123 A CB 1.244 20.242 19.000 -0.003 0.000 1.296 123 A HN 0.670 nan 8.150 nan 0.000 0.405 124 K N 0.346 120.751 120.400 0.009 0.000 2.098 124 K HA 0.588 4.909 4.320 0.001 0.000 0.261 124 K C -0.931 175.682 176.600 0.021 0.000 0.987 124 K CA -0.564 55.739 56.287 0.027 0.000 0.916 124 K CB 1.876 34.387 32.500 0.018 0.000 1.039 124 K HN 0.388 nan 8.250 nan 0.000 0.455 125 V N 3.138 123.069 119.914 0.030 0.000 2.407 125 V HA 0.047 4.167 4.120 0.001 0.000 0.278 125 V C 0.769 176.859 176.094 -0.007 0.000 1.037 125 V CA -0.117 62.172 62.300 -0.019 0.000 0.900 125 V CB 1.497 33.308 31.823 -0.021 0.000 0.983 125 V HN 0.651 nan 8.190 nan 0.000 0.459 126 V N 4.110 124.006 119.914 -0.031 0.000 2.922 126 V HA 0.577 4.698 4.120 0.001 0.000 0.242 126 V C 0.662 176.778 176.094 0.037 0.000 1.094 126 V CA 1.226 63.531 62.300 0.010 0.000 1.106 126 V CB 0.446 32.274 31.823 0.010 0.000 0.799 126 V HN 0.975 nan 8.190 nan 0.000 0.474 127 A N -0.935 121.881 122.820 -0.008 0.000 2.410 127 A HA 0.692 5.012 4.320 0.001 0.000 0.300 127 A C -2.212 175.376 177.584 0.008 0.000 1.077 127 A CA -0.458 51.657 52.037 0.130 0.000 0.610 127 A CB 0.496 19.574 19.000 0.129 0.000 1.371 127 A HN -0.000 nan 8.150 nan 0.000 0.510 128 F N 1.514 121.465 119.950 0.002 0.000 2.467 128 F HA 0.486 5.013 4.527 0.001 0.000 0.336 128 F C 0.456 176.258 175.800 0.004 0.000 1.123 128 F CA -0.675 57.324 58.000 -0.003 0.000 0.964 128 F CB 1.671 40.648 39.000 -0.038 0.000 1.136 128 F HN 0.748 nan 8.300 nan 0.000 0.447 129 D N 1.864 122.356 120.400 0.153 0.000 2.363 129 D HA 0.036 4.677 4.640 0.001 0.000 0.240 129 D C 0.421 176.786 176.300 0.108 0.000 1.236 129 D CA -0.435 53.630 54.000 0.108 0.000 0.927 129 D CB 0.777 41.628 40.800 0.085 0.000 1.150 129 D HN 0.217 nan 8.370 nan 0.000 0.458 130 K N -0.205 120.240 120.400 0.074 0.000 2.732 130 K HA -0.044 4.276 4.320 0.001 0.000 0.206 130 K C 0.651 177.283 176.600 0.054 0.000 0.992 130 K CA 0.415 56.734 56.287 0.054 0.000 1.035 130 K CB -1.034 31.491 32.500 0.040 0.000 0.843 130 K HN 0.544 nan 8.250 nan 0.000 0.488 131 T N -0.964 113.636 114.554 0.076 0.000 3.192 131 T HA 0.181 4.531 4.350 0.001 0.000 0.295 131 T C 0.264 175.018 174.700 0.090 0.000 0.947 131 T CA -0.352 61.798 62.100 0.083 0.000 0.916 131 T CB -0.025 68.904 68.868 0.101 0.000 1.169 131 T HN 0.381 nan 8.240 nan 0.000 0.540 132 R N 0.186 120.736 120.500 0.083 0.000 3.728 132 R HA -0.100 4.241 4.340 0.001 0.000 0.478 132 R C -0.432 175.989 176.300 0.201 0.000 0.932 132 R CA 0.731 56.867 56.100 0.059 0.000 1.317 132 R CB -2.107 28.025 30.300 -0.280 0.000 1.987 132 R HN 0.283 nan 8.270 nan 0.000 0.509 133 S N 2.221 118.047 115.700 0.209 0.000 2.528 133 S HA 0.231 4.702 4.470 0.001 0.000 0.277 133 S C -1.929 172.667 174.600 -0.006 0.000 1.297 133 S CA -0.827 57.484 58.200 0.185 0.000 1.052 133 S CB 1.101 64.407 63.200 0.177 0.000 0.917 133 S HN 0.070 nan 8.310 nan 0.000 0.492 134 P HA 0.196 nan 4.420 nan 0.000 0.276 134 P C -1.091 176.047 177.300 -0.269 0.000 1.230 134 P CA -0.297 62.435 63.100 -0.614 0.000 0.776 134 P CB 0.515 31.850 31.700 -0.608 0.000 0.888 135 L N 4.167 125.231 121.223 -0.265 0.000 2.277 135 L HA 0.370 4.710 4.340 0.001 0.000 0.284 135 L C 0.736 177.562 176.870 -0.073 0.000 1.028 135 L CA -0.772 54.008 54.840 -0.099 0.000 0.835 135 L CB 0.595 42.626 42.059 -0.048 0.000 1.215 135 L HN 0.231 nan 8.230 nan 0.000 0.425 136 L N 2.040 123.245 121.223 -0.030 0.000 2.468 136 L HA 0.532 4.872 4.340 0.001 0.000 0.254 136 L C 0.496 177.376 176.870 0.017 0.000 1.171 136 L CA -0.183 54.654 54.840 -0.005 0.000 0.809 136 L CB 1.310 43.377 42.059 0.014 0.000 1.155 136 L HN 0.505 nan 8.230 nan 0.000 0.473 137 T N -0.846 113.718 114.554 0.016 0.000 2.952 137 T HA 0.389 4.740 4.350 0.001 0.000 0.305 137 T C 0.166 174.866 174.700 0.001 0.000 1.064 137 T CA -0.581 61.529 62.100 0.018 0.000 1.008 137 T CB 1.685 70.555 68.868 0.005 0.000 1.078 137 T HN 0.240 nan 8.240 nan 0.000 0.459 138 V N 3.248 123.159 119.914 -0.006 0.000 3.471 138 V HA 0.192 4.312 4.120 0.001 0.000 0.258 138 V C 0.990 177.013 176.094 -0.119 0.000 1.192 138 V CA 0.362 62.624 62.300 -0.064 0.000 1.116 138 V CB 0.052 31.824 31.823 -0.084 0.000 0.792 138 V HN 0.735 nan 8.190 nan 0.000 0.459 139 Q N 1.617 121.359 119.800 -0.096 0.000 2.281 139 Q HA 0.522 4.863 4.340 0.001 0.000 0.267 139 Q C 0.374 176.332 176.000 -0.071 0.000 1.053 139 Q CA 0.757 56.502 55.803 -0.096 0.000 0.905 139 Q CB 0.786 29.484 28.738 -0.066 0.000 1.195 139 Q HN 0.508 nan 8.270 nan 0.000 0.398 140 G N 1.714 110.467 108.800 -0.079 0.000 2.328 140 G HA2 0.152 4.113 3.960 0.001 0.000 0.295 140 G HA3 0.152 4.113 3.960 0.001 0.000 0.295 140 G C -0.081 174.777 174.900 -0.069 0.000 1.413 140 G CA -0.711 44.351 45.100 -0.063 0.000 0.817 140 G HN 0.321 nan 8.290 nan 0.000 0.546 141 E N -0.150 120.016 120.200 -0.058 0.000 2.154 141 E HA -0.147 4.203 4.350 0.001 0.000 0.240 141 E C 2.163 178.717 176.600 -0.075 0.000 1.059 141 E CA 2.966 59.331 56.400 -0.058 0.000 0.954 141 E CB -0.348 29.320 29.700 -0.054 0.000 0.842 141 E HN 1.043 nan 8.360 nan 0.000 0.508 142 G N -1.162 107.576 108.800 -0.103 0.000 3.969 142 G HA2 0.340 4.300 3.960 0.001 0.000 0.291 142 G HA3 0.340 4.300 3.960 0.001 0.000 0.291 142 G C -0.230 174.584 174.900 -0.143 0.000 1.016 142 G CA -0.445 44.585 45.100 -0.117 0.000 0.819 142 G HN -0.003 nan 8.290 nan 0.000 0.493 143 L N 0.865 122.008 121.223 -0.133 0.000 2.483 143 L HA 0.532 4.873 4.340 0.001 0.000 0.276 143 L C 1.066 177.863 176.870 -0.121 0.000 1.213 143 L CA 1.073 55.835 54.840 -0.130 0.000 0.843 143 L CB 0.752 42.750 42.059 -0.101 0.000 1.107 143 L HN 0.351 nan 8.230 nan 0.000 0.487 144 G N 1.614 110.351 108.800 -0.105 0.000 2.369 144 G HA2 -0.001 3.960 3.960 0.001 0.000 0.295 144 G HA3 -0.001 3.960 3.960 0.001 0.000 0.295 144 G C -1.336 173.523 174.900 -0.070 0.000 1.298 144 G CA -0.963 44.092 45.100 -0.076 0.000 0.940 144 G HN 0.644 nan 8.290 nan 0.000 0.536 145 R N -0.635 119.842 120.500 -0.039 0.000 2.679 145 R HA 0.470 4.811 4.340 0.001 0.000 0.268 145 R C -0.051 176.201 176.300 -0.080 0.000 1.044 145 R CA -0.036 56.024 56.100 -0.066 0.000 1.105 145 R CB 0.093 30.358 30.300 -0.057 0.000 0.989 145 R HN 0.409 nan 8.270 nan 0.000 0.447 146 I N 4.608 125.125 120.570 -0.089 0.000 2.377 146 I HA 0.120 4.290 4.170 0.001 0.000 0.293 146 I C 0.925 177.004 176.117 -0.063 0.000 0.987 146 I CA -0.751 60.466 61.300 -0.140 0.000 1.185 146 I CB 1.923 39.763 38.000 -0.267 0.000 1.341 146 I HN 0.544 nan 8.210 nan 0.000 0.455 147 V N 5.086 124.978 119.914 -0.037 0.000 2.337 147 V HA 0.088 4.208 4.120 0.001 0.000 0.210 147 V C 0.996 177.116 176.094 0.043 0.000 1.053 147 V CA 0.515 62.820 62.300 0.010 0.000 1.093 147 V CB -0.501 31.334 31.823 0.019 0.000 0.690 147 V HN 0.807 nan 8.190 nan 0.000 0.475 148 R N 1.618 122.162 120.500 0.073 0.000 2.700 148 R HA 0.704 5.045 4.340 0.001 0.000 0.253 148 R C 0.043 176.443 176.300 0.167 0.000 1.091 148 R CA 0.359 56.511 56.100 0.087 0.000 1.104 148 R CB 0.651 30.986 30.300 0.058 0.000 1.202 148 R HN 1.060 nan 8.270 nan 0.000 0.532 149 G N 0.181 109.050 108.800 0.116 0.000 2.298 149 G HA2 0.044 4.004 3.960 0.001 0.000 0.309 149 G HA3 0.044 4.004 3.960 0.001 0.000 0.309 149 G C -1.700 173.241 174.900 0.068 0.000 1.279 149 G CA -0.743 44.419 45.100 0.104 0.000 1.042 149 G HN 0.604 nan 8.290 nan 0.000 0.480 150 K N -0.514 119.908 120.400 0.037 0.000 2.426 150 K HA 0.690 5.010 4.320 0.001 0.000 0.251 150 K C -0.908 175.681 176.600 -0.017 0.000 0.941 150 K CA -0.929 55.353 56.287 -0.008 0.000 0.808 150 K CB 2.254 34.734 32.500 -0.034 0.000 1.265 150 K HN 0.356 nan 8.250 nan 0.000 0.432 151 I N 2.822 123.309 120.570 -0.138 0.000 2.389 151 I HA 0.318 4.489 4.170 0.001 0.000 0.288 151 I C -0.538 175.485 176.117 -0.156 0.000 0.999 151 I CA -0.866 60.295 61.300 -0.232 0.000 1.129 151 I CB 1.381 38.954 38.000 -0.712 0.000 1.288 151 I HN 0.280 nan 8.210 nan 0.000 0.444 152 V N 6.370 126.228 119.914 -0.094 0.000 2.448 152 V HA 0.339 4.460 4.120 0.001 0.000 0.295 152 V C 0.115 176.177 176.094 -0.053 0.000 1.025 152 V CA -0.706 61.556 62.300 -0.064 0.000 0.859 152 V CB 2.223 34.015 31.823 -0.051 0.000 0.988 152 V HN 0.658 nan 8.190 nan 0.000 0.431 153 E N 4.613 124.792 120.200 -0.034 0.000 2.197 153 E HA 0.650 5.000 4.350 0.001 0.000 0.281 153 E C -0.469 176.116 176.600 -0.024 0.000 0.995 153 E CA -0.259 56.129 56.400 -0.020 0.000 0.808 153 E CB 1.784 31.488 29.700 0.007 0.000 1.093 153 E HN 0.704 nan 8.360 nan 0.000 0.394 154 I N -1.669 118.883 120.570 -0.031 0.000 3.145 154 I HA 0.537 4.708 4.170 0.001 0.000 0.313 154 I C -0.564 175.537 176.117 -0.026 0.000 1.122 154 I CA -1.095 60.185 61.300 -0.034 0.000 0.987 154 I CB 2.199 40.168 38.000 -0.052 0.000 1.236 154 I HN 0.187 nan 8.210 nan 0.000 0.453 155 S N 3.582 119.267 115.700 -0.024 0.000 2.516 155 S HA 0.164 4.634 4.470 0.001 0.000 0.282 155 S C -1.825 172.765 174.600 -0.017 0.000 1.286 155 S CA -0.535 57.657 58.200 -0.012 0.000 1.066 155 S CB 0.605 63.797 63.200 -0.013 0.000 0.884 155 S HN 0.553 nan 8.310 nan 0.000 0.491 156 P HA -0.151 nan 4.420 nan 0.000 0.220 156 P C 1.133 178.430 177.300 -0.004 0.000 1.144 156 P CA 1.012 64.107 63.100 -0.008 0.000 0.800 156 P CB 0.109 31.848 31.700 0.065 0.000 0.772 157 A N -0.599 122.223 122.820 0.003 0.000 1.929 157 A HA -0.119 4.201 4.320 0.001 0.000 0.216 157 A C 1.886 179.458 177.584 -0.020 0.000 1.176 157 A CA 1.446 53.482 52.037 -0.001 0.000 0.628 157 A CB -0.697 18.304 19.000 0.001 0.000 0.816 157 A HN 0.021 nan 8.150 nan 0.000 0.444 158 K N 0.021 120.403 120.400 -0.030 0.000 2.505 158 K HA 0.202 4.522 4.320 0.001 0.000 0.192 158 K C 1.332 177.901 176.600 -0.052 0.000 1.025 158 K CA 0.292 56.554 56.287 -0.041 0.000 1.086 158 K CB -0.342 32.132 32.500 -0.044 0.000 0.840 158 K HN 0.304 nan 8.250 nan 0.000 0.514 159 V N 2.095 121.974 119.914 -0.058 0.000 2.287 159 V HA -0.203 3.918 4.120 0.001 0.000 0.248 159 V C -0.755 175.294 176.094 -0.075 0.000 1.053 159 V CA 1.963 64.215 62.300 -0.081 0.000 1.027 159 V CB -1.144 30.620 31.823 -0.098 0.000 0.646 159 V HN 0.289 nan 8.190 nan 0.000 0.447 160 P HA -0.208 nan 4.420 nan 0.000 0.215 160 P C 1.364 178.637 177.300 -0.044 0.000 1.157 160 P CA 1.711 64.784 63.100 -0.046 0.000 0.863 160 P CB -0.243 31.439 31.700 -0.030 0.000 0.787 161 R N -0.003 120.472 120.500 -0.041 0.000 2.346 161 R HA 0.125 4.465 4.340 0.001 0.000 0.208 161 R C 0.861 177.133 176.300 -0.046 0.000 1.052 161 R CA 0.678 56.755 56.100 -0.039 0.000 1.116 161 R CB -1.054 29.224 30.300 -0.036 0.000 1.003 161 R HN 0.072 nan 8.270 nan 0.000 0.482 162 V N -0.690 119.190 119.914 -0.055 0.000 3.612 162 V HA 0.158 4.278 4.120 0.001 0.000 0.268 162 V C 1.227 177.283 176.094 -0.063 0.000 1.365 162 V CA 0.094 62.356 62.300 -0.062 0.000 1.044 162 V CB 0.229 32.007 31.823 -0.076 0.000 0.820 162 V HN 0.204 nan 8.190 nan 0.000 0.444 163 I N 0.569 121.102 120.570 -0.062 0.000 2.628 163 I HA 0.499 4.670 4.170 0.001 0.000 0.255 163 I C 1.326 177.420 176.117 -0.039 0.000 1.119 163 I CA 1.308 62.573 61.300 -0.058 0.000 1.448 163 I CB -0.220 37.742 38.000 -0.065 0.000 1.133 163 I HN 0.372 nan 8.210 nan 0.000 0.438 164 G N 1.169 109.949 108.800 -0.033 0.000 2.733 164 G HA2 -0.223 3.737 3.960 0.001 0.000 0.686 164 G HA3 -0.223 3.737 3.960 0.001 0.000 0.686 164 G C -0.269 174.620 174.900 -0.018 0.000 1.373 164 G CA -0.872 44.215 45.100 -0.023 0.000 0.838 164 G HN 0.240 nan 8.290 nan 0.000 0.588 165 R N 1.100 121.592 120.500 -0.013 0.000 2.483 165 R HA 0.212 4.553 4.340 0.001 0.000 0.329 165 R C 0.879 177.175 176.300 -0.007 0.000 0.961 165 R CA 0.957 57.052 56.100 -0.009 0.000 1.041 165 R CB -0.069 30.227 30.300 -0.006 0.000 0.930 165 R HN 0.707 nan 8.270 nan 0.000 0.413 166 K N 3.473 123.869 120.400 -0.006 0.000 3.161 166 K HA -0.240 4.081 4.320 0.001 0.000 0.270 166 K C -0.070 176.526 176.600 -0.006 0.000 1.115 166 K CA 0.856 57.141 56.287 -0.004 0.000 0.789 166 K CB -0.897 31.602 32.500 -0.001 0.000 1.256 166 K HN 0.791 nan 8.250 nan 0.000 0.492 167 M N -1.951 117.642 119.600 -0.011 0.000 2.762 167 M HA -0.332 4.149 4.480 0.001 0.000 0.190 167 M C 1.477 177.769 176.300 -0.013 0.000 0.586 167 M CA 1.328 56.619 55.300 -0.015 0.000 0.620 167 M CB -1.828 30.767 32.600 -0.009 0.000 2.269 167 M HN 0.577 nan 8.290 nan 0.000 0.563 168 S N 0.106 115.799 115.700 -0.011 0.000 2.363 168 S HA -0.191 4.280 4.470 0.001 0.000 0.218 168 S C 1.541 176.135 174.600 -0.011 0.000 1.035 168 S CA 1.452 59.647 58.200 -0.008 0.000 1.043 168 S CB -0.325 62.871 63.200 -0.006 0.000 0.986 168 S HN 0.600 nan 8.310 nan 0.000 0.423 169 M N 1.628 121.219 119.600 -0.015 0.000 2.192 169 M HA -0.041 4.440 4.480 0.001 0.000 0.259 169 M C 1.970 178.257 176.300 -0.021 0.000 1.071 169 M CA 1.374 56.664 55.300 -0.018 0.000 1.082 169 M CB -1.287 31.299 32.600 -0.024 0.000 1.373 169 M HN 0.558 nan 8.290 nan 0.000 0.408 170 L N -0.352 120.856 121.223 -0.025 0.000 2.034 170 L HA -0.206 4.134 4.340 0.001 0.000 0.203 170 L C 2.250 179.110 176.870 -0.017 0.000 1.074 170 L CA 1.238 56.061 54.840 -0.028 0.000 0.748 170 L CB -0.420 41.616 42.059 -0.038 0.000 0.905 170 L HN 0.173 nan 8.230 nan 0.000 0.439 171 K N -0.577 119.816 120.400 -0.011 0.000 2.144 171 K HA -0.241 4.079 4.320 0.001 0.000 0.209 171 K C 1.799 178.397 176.600 -0.003 0.000 1.047 171 K CA 2.201 58.486 56.287 -0.004 0.000 0.927 171 K CB -0.574 31.925 32.500 -0.001 0.000 0.716 171 K HN 0.478 nan 8.250 nan 0.000 0.454 172 T N 2.070 116.622 114.554 -0.003 0.000 2.544 172 T HA -0.203 4.147 4.350 0.001 0.000 0.264 172 T C 1.910 176.612 174.700 0.004 0.000 1.096 172 T CA 1.896 63.997 62.100 0.001 0.000 1.181 172 T CB -0.491 68.378 68.868 0.001 0.000 0.864 172 T HN 0.057 nan 8.240 nan 0.000 0.415 173 L N 1.093 122.316 121.223 0.000 0.000 2.013 173 L HA -0.148 4.193 4.340 0.001 0.000 0.212 173 L C 2.648 179.518 176.870 0.000 0.000 1.073 173 L CA 1.770 56.611 54.840 0.003 0.000 0.753 173 L CB -0.842 41.213 42.059 -0.007 0.000 0.890 173 L HN 0.324 nan 8.230 nan 0.000 0.432 174 E N -0.537 119.660 120.200 -0.005 0.000 2.130 174 E HA -0.288 4.063 4.350 0.001 0.000 0.196 174 E C 2.175 178.773 176.600 -0.002 0.000 0.998 174 E CA 1.472 57.868 56.400 -0.006 0.000 0.806 174 E CB -0.094 29.604 29.700 -0.004 0.000 0.738 174 E HN 0.574 nan 8.360 nan 0.000 0.459 175 E N 0.515 120.716 120.200 0.001 0.000 2.051 175 E HA -0.141 4.210 4.350 0.001 0.000 0.189 175 E C 2.083 178.685 176.600 0.004 0.000 0.979 175 E CA 0.583 56.985 56.400 0.002 0.000 0.803 175 E CB 0.259 29.960 29.700 0.003 0.000 0.761 175 E HN -0.104 nan 8.360 nan 0.000 0.451 176 K N 0.041 120.446 120.400 0.008 0.000 2.057 176 K HA -0.080 4.241 4.320 0.001 0.000 0.206 176 K C 2.093 178.699 176.600 0.011 0.000 1.050 176 K CA 1.853 58.147 56.287 0.012 0.000 0.935 176 K CB -0.319 32.195 32.500 0.024 0.000 0.715 176 K HN 0.301 nan 8.250 nan 0.000 0.439 177 T N -2.228 112.332 114.554 0.011 0.000 3.057 177 T HA 0.122 4.473 4.350 0.001 0.000 0.254 177 T C 0.326 175.025 174.700 -0.002 0.000 1.094 177 T CA 0.286 62.390 62.100 0.007 0.000 1.088 177 T CB 0.155 69.030 68.868 0.012 0.000 0.934 177 T HN 0.307 nan 8.240 nan 0.000 0.497 178 E N -0.969 119.229 120.200 -0.004 0.000 3.801 178 E HA -0.177 4.174 4.350 0.001 0.000 0.319 178 E C -0.272 176.320 176.600 -0.013 0.000 0.784 178 E CA 0.350 56.746 56.400 -0.007 0.000 1.183 178 E CB -2.518 27.178 29.700 -0.007 0.000 1.601 178 E HN 0.577 nan 8.360 nan 0.000 0.441 179 C N 1.208 120.498 119.300 -0.018 0.000 2.539 179 C HA 0.336 4.797 4.460 0.001 0.000 0.392 179 C C 0.787 175.756 174.990 -0.036 0.000 1.269 179 C CA -0.500 58.498 59.018 -0.033 0.000 2.250 179 C CB 0.555 28.273 27.740 -0.037 0.000 2.584 179 C HN 0.202 nan 8.230 nan 0.000 0.589 180 K N 2.860 123.228 120.400 -0.053 0.000 2.205 180 K HA 0.668 4.988 4.320 0.001 0.000 0.279 180 K C -1.082 175.482 176.600 -0.059 0.000 1.027 180 K CA 0.289 56.550 56.287 -0.042 0.000 0.932 180 K CB 0.191 32.664 32.500 -0.045 0.000 1.032 180 K HN 0.585 nan 8.250 nan 0.000 0.466 181 I N 4.576 125.141 120.570 -0.009 0.000 2.569 181 I HA 0.351 4.521 4.170 0.001 0.000 0.290 181 I C -1.384 174.786 176.117 0.088 0.000 1.088 181 I CA -1.021 60.281 61.300 0.003 0.000 1.047 181 I CB 1.609 39.593 38.000 -0.027 0.000 1.237 181 I HN 0.555 nan 8.210 nan 0.000 0.421 182 F N 7.465 127.408 119.950 -0.013 0.000 2.460 182 F HA 0.574 5.101 4.527 0.000 0.000 0.341 182 F C -0.952 174.848 175.800 0.001 0.000 1.130 182 F CA -0.745 57.263 58.000 0.012 0.000 0.962 182 F CB 1.275 40.308 39.000 0.055 0.000 1.171 182 F HN 0.047 nan 8.300 nan 0.000 0.436 183 V N 6.696 126.132 119.914 -0.796 0.000 2.353 183 V HA 0.539 4.659 4.120 0.001 0.000 0.264 183 V C 0.474 176.037 176.094 -0.885 0.000 1.049 183 V CA -0.563 61.367 62.300 -0.618 0.000 0.896 183 V CB 0.473 32.088 31.823 -0.346 0.000 1.025 183 V HN 0.937 nan 8.190 nan 0.000 0.475 184 A N 4.697 127.151 122.820 -0.610 0.000 2.404 184 A HA 0.340 4.660 4.320 0.001 0.000 0.273 184 A C 1.347 178.767 177.584 -0.274 0.000 1.144 184 A CA -0.375 51.454 52.037 -0.347 0.000 0.806 184 A CB -0.121 18.867 19.000 -0.019 0.000 1.080 184 A HN 0.906 nan 8.150 nan 0.000 0.509 185 R N 1.951 122.307 120.500 -0.239 0.000 2.388 185 R HA -0.178 4.163 4.340 0.001 0.000 0.233 185 R C 1.264 177.263 176.300 -0.502 0.000 1.156 185 R CA 1.802 57.752 56.100 -0.250 0.000 1.036 185 R CB -0.049 30.180 30.300 -0.119 0.000 0.847 185 R HN 0.907 nan 8.270 nan 0.000 0.483 186 N N -1.346 116.989 118.700 -0.607 0.000 2.280 186 N HA 0.032 4.773 4.740 0.001 0.000 0.192 186 N C 0.784 176.073 175.510 -0.369 0.000 1.109 186 N CA 0.951 53.443 53.050 -0.931 0.000 0.855 186 N CB 0.941 38.978 38.487 -0.751 0.000 0.974 186 N HN 0.219 nan 8.380 nan 0.000 0.482 187 G N 0.081 108.738 108.800 -0.237 0.000 2.168 187 G HA2 -0.183 3.777 3.960 0.001 0.000 0.197 187 G HA3 -0.183 3.777 3.960 0.001 0.000 0.197 187 G C -0.323 174.526 174.900 -0.085 0.000 0.997 187 G CA -0.472 44.552 45.100 -0.127 0.000 0.658 187 G HN 0.320 nan 8.290 nan 0.000 0.513 188 R N -0.306 120.144 120.500 -0.084 0.000 2.664 188 R HA 0.819 5.159 4.340 0.001 0.000 0.286 188 R C -0.366 175.905 176.300 -0.049 0.000 0.967 188 R CA -0.606 55.470 56.100 -0.041 0.000 0.933 188 R CB 1.713 32.021 30.300 0.013 0.000 1.146 188 R HN 0.273 nan 8.270 nan 0.000 0.468 189 I N 1.207 121.758 120.570 -0.033 0.000 2.619 189 I HA 0.209 4.380 4.170 0.001 0.000 0.292 189 I C -0.342 175.813 176.117 0.064 0.000 1.100 189 I CA -0.658 60.636 61.300 -0.010 0.000 1.043 189 I CB 2.629 40.593 38.000 -0.061 0.000 1.239 189 I HN 0.441 nan 8.210 nan 0.000 0.420 190 H N 7.179 126.270 119.070 0.035 0.000 2.541 190 H HA 0.525 5.082 4.556 0.001 0.000 0.316 190 H C -1.611 173.732 175.328 0.025 0.000 1.043 190 H CA -0.689 55.373 56.048 0.024 0.000 1.232 190 H CB 1.179 30.988 29.762 0.077 0.000 1.406 190 H HN 0.448 nan 8.280 nan 0.000 0.469 191 L N 4.837 125.889 121.223 -0.285 0.000 2.295 191 L HA 0.364 4.704 4.340 0.001 0.000 0.285 191 L C -0.071 176.552 176.870 -0.411 0.000 1.035 191 L CA -0.347 54.330 54.840 -0.271 0.000 0.806 191 L CB 1.759 43.741 42.059 -0.128 0.000 1.214 191 L HN 0.637 nan 8.230 nan 0.000 0.426 192 E N 3.083 123.085 120.200 -0.330 0.000 2.260 192 E HA 0.533 4.884 4.350 0.001 0.000 0.266 192 E C -1.879 174.654 176.600 -0.112 0.000 0.887 192 E CA -0.483 55.772 56.400 -0.242 0.000 0.777 192 E CB 2.312 31.846 29.700 -0.276 0.000 1.205 192 E HN 0.689 nan 8.360 nan 0.000 0.414 193 C N 4.778 124.037 119.300 -0.069 0.000 3.283 193 C HA 0.402 4.863 4.460 0.001 0.000 0.359 193 C C -2.674 172.302 174.990 -0.024 0.000 1.160 193 C CA -1.187 57.807 59.018 -0.039 0.000 1.232 193 C CB 1.300 29.018 27.740 -0.036 0.000 1.571 193 C HN 0.641 nan 8.230 nan 0.000 0.522 194 P HA 0.253 nan 4.420 nan 0.000 0.232 194 P C -0.887 176.408 177.300 -0.008 0.000 1.738 194 P CA 0.726 63.821 63.100 -0.009 0.000 0.948 194 P CB -0.432 31.264 31.700 -0.006 0.000 1.943 195 N N 0.695 119.389 118.700 -0.010 0.000 2.929 195 N HA -0.003 4.738 4.740 0.001 0.000 0.245 195 N C 0.390 175.896 175.510 -0.008 0.000 1.081 195 N CA -0.172 52.873 53.050 -0.008 0.000 1.048 195 N CB 1.453 39.935 38.487 -0.009 0.000 1.629 195 N HN -0.205 nan 8.380 nan 0.000 0.598 196 E N 2.217 122.414 120.200 -0.005 0.000 2.028 196 E HA -0.071 4.279 4.350 0.001 0.000 0.191 196 E C 0.432 177.031 176.600 -0.002 0.000 0.988 196 E CA 2.005 58.404 56.400 -0.003 0.000 0.799 196 E CB 0.158 29.858 29.700 -0.000 0.000 0.755 196 E HN 0.642 nan 8.360 nan 0.000 0.447 197 D N -0.104 120.294 120.400 -0.003 0.000 2.117 197 D HA -0.139 4.501 4.640 0.001 0.000 0.197 197 D C 1.957 178.255 176.300 -0.003 0.000 0.987 197 D CA 0.923 54.920 54.000 -0.004 0.000 0.829 197 D CB -0.167 40.628 40.800 -0.009 0.000 0.961 197 D HN 0.141 nan 8.370 nan 0.000 0.460 198 L N 0.687 121.906 121.223 -0.006 0.000 2.042 198 L HA -0.205 4.136 4.340 0.001 0.000 0.210 198 L C 2.008 178.879 176.870 0.000 0.000 1.076 198 L CA 1.508 56.346 54.840 -0.005 0.000 0.749 198 L CB -0.087 41.967 42.059 -0.008 0.000 0.893 198 L HN 0.093 nan 8.230 nan 0.000 0.432 199 E N -0.448 119.750 120.200 -0.004 0.000 2.107 199 E HA -0.198 4.152 4.350 0.001 0.000 0.191 199 E C 2.191 178.794 176.600 0.005 0.000 0.982 199 E CA 0.893 57.288 56.400 -0.008 0.000 0.809 199 E CB -0.148 29.541 29.700 -0.019 0.000 0.756 199 E HN 0.620 nan 8.360 nan 0.000 0.459 200 A N 1.760 124.586 122.820 0.010 0.000 1.903 200 A HA -0.246 4.075 4.320 0.001 0.000 0.219 200 A C 2.186 179.799 177.584 0.048 0.000 1.191 200 A CA 1.432 53.483 52.037 0.023 0.000 0.638 200 A CB -0.813 18.199 19.000 0.020 0.000 0.823 200 A HN 0.153 nan 8.150 nan 0.000 0.451 201 I N -0.321 120.282 120.570 0.055 0.000 2.069 201 I HA -0.361 3.810 4.170 0.001 0.000 0.237 201 I C 2.980 179.173 176.117 0.127 0.000 1.053 201 I CA 1.438 62.803 61.300 0.109 0.000 1.311 201 I CB -0.615 37.423 38.000 0.063 0.000 1.030 201 I HN 0.375 nan 8.210 nan 0.000 0.398 202 A N 0.272 123.132 122.820 0.067 0.000 2.042 202 A HA -0.167 4.153 4.320 0.001 0.000 0.222 202 A C 2.352 179.946 177.584 0.016 0.000 1.167 202 A CA 2.044 54.103 52.037 0.037 0.000 0.649 202 A CB -0.934 18.069 19.000 0.006 0.000 0.809 202 A HN 0.327 nan 8.150 nan 0.000 0.457 203 V N 0.791 120.717 119.914 0.019 0.000 2.256 203 V HA -0.286 3.834 4.120 0.001 0.000 0.240 203 V C 2.681 178.774 176.094 -0.003 0.000 1.036 203 V CA 1.942 64.241 62.300 -0.000 0.000 1.008 203 V CB -0.931 30.894 31.823 0.002 0.000 0.648 203 V HN 0.764 nan 8.190 nan 0.000 0.453 204 M N 0.802 120.420 119.600 0.030 0.000 2.426 204 M HA -0.108 4.373 4.480 0.001 0.000 0.261 204 M C 2.069 178.305 176.300 -0.107 0.000 1.068 204 M CA 2.216 57.519 55.300 0.005 0.000 1.066 204 M CB -1.071 31.598 32.600 0.115 0.000 1.399 204 M HN 0.280 nan 8.290 nan 0.000 0.449 205 A N 1.542 124.335 122.820 -0.045 0.000 1.873 205 A HA -0.034 4.287 4.320 0.001 0.000 0.215 205 A C 2.099 179.608 177.584 -0.126 0.000 1.186 205 A CA 1.485 53.454 52.037 -0.112 0.000 0.616 205 A CB -0.661 18.347 19.000 0.014 0.000 0.823 205 A HN 0.453 nan 8.150 nan 0.000 0.442 206 I N -0.771 119.753 120.570 -0.077 0.000 2.286 206 I HA -0.150 4.020 4.170 0.001 0.000 0.245 206 I C 2.348 178.414 176.117 -0.085 0.000 1.104 206 I CA 1.403 62.657 61.300 -0.076 0.000 1.397 206 I CB -0.116 37.848 38.000 -0.060 0.000 1.072 206 I HN 0.122 nan 8.210 nan 0.000 0.417 207 K N 0.809 121.161 120.400 -0.080 0.000 2.001 207 K HA -0.171 4.149 4.320 0.001 0.000 0.214 207 K C 1.993 178.533 176.600 -0.100 0.000 1.050 207 K CA 1.838 58.081 56.287 -0.074 0.000 0.934 207 K CB -0.531 31.935 32.500 -0.057 0.000 0.718 207 K HN 0.203 nan 8.250 nan 0.000 0.443 208 I N 0.256 120.732 120.570 -0.157 0.000 2.127 208 I HA -0.318 3.853 4.170 0.001 0.000 0.241 208 I C 2.023 178.054 176.117 -0.143 0.000 1.075 208 I CA 1.407 62.593 61.300 -0.189 0.000 1.334 208 I CB -0.205 37.576 38.000 -0.365 0.000 1.040 208 I HN 0.180 nan 8.210 nan 0.000 0.405 209 I N 0.423 120.909 120.570 -0.141 0.000 2.248 209 I HA -0.370 3.801 4.170 0.001 0.000 0.248 209 I C 2.218 178.288 176.117 -0.078 0.000 1.107 209 I CA 1.651 62.892 61.300 -0.100 0.000 1.373 209 I CB -0.590 37.358 38.000 -0.086 0.000 1.055 209 I HN 0.354 nan 8.210 nan 0.000 0.418 210 D N 1.102 121.457 120.400 -0.076 0.000 2.084 210 D HA -0.200 4.441 4.640 0.001 0.000 0.194 210 D C 2.025 178.290 176.300 -0.058 0.000 0.990 210 D CA 1.527 55.490 54.000 -0.062 0.000 0.826 210 D CB -0.015 40.752 40.800 -0.056 0.000 0.971 210 D HN 0.353 nan 8.370 nan 0.000 0.453 211 E N -0.134 120.030 120.200 -0.060 0.000 2.347 211 E HA -0.081 4.270 4.350 0.001 0.000 0.196 211 E C 0.288 176.856 176.600 -0.054 0.000 1.008 211 E CA 0.032 56.401 56.400 -0.052 0.000 0.852 211 E CB 0.021 29.693 29.700 -0.047 0.000 0.783 211 E HN 0.188 nan 8.360 nan 0.000 0.505 212 E N 0.542 120.707 120.200 -0.058 0.000 2.491 212 E HA -0.047 4.303 4.350 0.001 0.000 0.250 212 E C 0.359 176.918 176.600 -0.069 0.000 1.061 212 E CA 0.142 56.515 56.400 -0.045 0.000 0.942 212 E CB 0.689 30.364 29.700 -0.042 0.000 0.957 212 E HN 0.206 nan 8.360 nan 0.000 0.480 213 A N 4.831 127.596 122.820 -0.092 0.000 2.030 213 A HA -0.004 4.317 4.320 0.001 0.000 0.215 213 A C -0.124 177.211 177.584 -0.414 0.000 1.164 213 A CA 0.528 52.412 52.037 -0.255 0.000 0.697 213 A CB 0.090 18.898 19.000 -0.320 0.000 0.827 213 A HN 0.575 nan 8.150 nan 0.000 0.457 214 Y N -0.423 119.867 120.300 -0.018 0.000 2.478 214 Y HA 0.379 4.929 4.550 0.001 0.000 0.329 214 Y C 1.214 177.104 175.900 -0.018 0.000 0.967 214 Y CA -0.160 57.931 58.100 -0.015 0.000 1.255 214 Y CB 1.395 39.848 38.460 -0.011 0.000 1.103 214 Y HN 0.040 nan 8.280 nan 0.000 0.497 215 T N 0.065 114.663 114.554 0.074 0.000 3.235 215 T HA 0.000 4.351 4.350 0.001 0.000 0.251 215 T C 1.577 176.303 174.700 0.043 0.000 1.060 215 T CA 0.670 62.793 62.100 0.038 0.000 0.949 215 T CB -0.325 68.542 68.868 -0.001 0.000 1.020 215 T HN 0.766 nan 8.240 nan 0.000 0.564 216 S N 0.977 116.720 115.700 0.071 0.000 2.470 216 S HA -0.084 4.386 4.470 0.001 0.000 0.255 216 S C 1.357 175.974 174.600 0.028 0.000 1.058 216 S CA 1.284 59.513 58.200 0.050 0.000 1.310 216 S CB -1.262 61.968 63.200 0.049 0.000 1.222 216 S HN 0.726 nan 8.310 nan 0.000 0.431 217 G N 0.037 108.852 108.800 0.025 0.000 2.938 217 G HA2 0.653 4.614 3.960 0.001 0.000 0.308 217 G HA3 0.653 4.614 3.960 0.001 0.000 0.308 217 G C -0.196 174.713 174.900 0.016 0.000 1.422 217 G CA -0.432 44.678 45.100 0.017 0.000 1.071 217 G HN 0.376 nan 8.290 nan 0.000 0.530 218 L N 2.288 123.517 121.223 0.010 0.000 2.388 218 L HA 0.210 4.551 4.340 0.001 0.000 0.209 218 L C 2.625 179.496 176.870 0.001 0.000 1.061 218 L CA 1.583 56.425 54.840 0.003 0.000 0.834 218 L CB -0.217 41.838 42.059 -0.008 0.000 1.029 218 L HN 0.416 nan 8.230 nan 0.000 0.473 219 T N 0.082 114.637 114.554 0.002 0.000 2.622 219 T HA -0.168 4.183 4.350 0.001 0.000 0.266 219 T C 1.851 176.560 174.700 0.015 0.000 1.047 219 T CA 1.541 63.643 62.100 0.004 0.000 1.159 219 T CB -0.133 68.737 68.868 0.002 0.000 0.863 219 T HN 0.109 nan 8.240 nan 0.000 0.422 220 K N 0.866 121.275 120.400 0.016 0.000 2.057 220 K HA 0.058 4.379 4.320 0.001 0.000 0.206 220 K C 2.360 178.980 176.600 0.033 0.000 1.050 220 K CA 0.835 57.136 56.287 0.022 0.000 0.935 220 K CB -0.393 32.117 32.500 0.017 0.000 0.715 220 K HN 0.230 nan 8.250 nan 0.000 0.439 221 R N 0.626 121.145 120.500 0.031 0.000 2.152 221 R HA -0.080 4.261 4.340 0.001 0.000 0.232 221 R C 2.161 178.501 176.300 0.067 0.000 1.117 221 R CA 0.846 56.971 56.100 0.043 0.000 0.981 221 R CB -0.128 30.191 30.300 0.031 0.000 0.870 221 R HN 0.084 nan 8.270 nan 0.000 0.451 222 I N 0.302 120.903 120.570 0.052 0.000 2.480 222 I HA -0.124 4.047 4.170 0.001 0.000 0.251 222 I C 1.848 178.050 176.117 0.142 0.000 1.124 222 I CA 0.792 62.134 61.300 0.070 0.000 1.444 222 I CB 0.126 38.127 38.000 0.002 0.000 1.098 222 I HN 0.090 nan 8.210 nan 0.000 0.428 223 I N 0.237 120.860 120.570 0.087 0.000 2.335 223 I HA -0.303 3.868 4.170 0.001 0.000 0.251 223 I C 2.223 178.389 176.117 0.081 0.000 1.129 223 I CA 1.162 62.508 61.300 0.077 0.000 1.402 223 I CB -0.465 37.561 38.000 0.043 0.000 1.069 223 I HN 0.129 nan 8.210 nan 0.000 0.424 224 K N 0.744 121.194 120.400 0.084 0.000 2.155 224 K HA -0.140 4.181 4.320 0.001 0.000 0.203 224 K C 1.858 178.502 176.600 0.073 0.000 1.052 224 K CA 1.126 57.450 56.287 0.061 0.000 0.948 224 K CB -0.426 32.106 32.500 0.054 0.000 0.728 224 K HN 0.229 nan 8.250 nan 0.000 0.448 225 F N 0.734 120.682 119.950 -0.003 0.000 2.102 225 F HA -0.122 4.405 4.527 0.000 0.000 0.298 225 F C 1.563 177.359 175.800 -0.005 0.000 1.105 225 F CA 1.454 59.452 58.000 -0.004 0.000 1.239 225 F CB -0.166 38.832 39.000 -0.003 0.000 0.991 225 F HN -0.081 nan 8.300 nan 0.000 0.474 226 I N 0.330 120.987 120.570 0.144 0.000 2.179 226 I HA -0.290 3.880 4.170 0.001 0.000 0.242 226 I C 2.514 178.572 176.117 -0.098 0.000 1.088 226 I CA 1.873 63.190 61.300 0.030 0.000 1.357 226 I CB -0.737 37.339 38.000 0.126 0.000 1.051 226 I HN 0.268 nan 8.210 nan 0.000 0.409 227 E N 0.877 121.046 120.200 -0.053 0.000 2.038 227 E HA -0.320 4.030 4.350 0.001 0.000 0.195 227 E C 2.029 178.567 176.600 -0.103 0.000 1.000 227 E CA 1.786 58.151 56.400 -0.058 0.000 0.803 227 E CB 0.017 29.701 29.700 -0.028 0.000 0.750 227 E HN 0.295 nan 8.360 nan 0.000 0.448 228 E N 0.587 120.702 120.200 -0.140 0.000 2.268 228 E HA -0.208 4.143 4.350 0.001 0.000 0.195 228 E C 1.682 178.150 176.600 -0.220 0.000 0.995 228 E CA 1.276 57.581 56.400 -0.158 0.000 0.836 228 E CB -0.022 29.585 29.700 -0.155 0.000 0.763 228 E HN 0.176 nan 8.360 nan 0.000 0.491 229 E N 0.534 120.534 120.200 -0.333 0.000 2.028 229 E HA -0.124 4.226 4.350 0.001 0.000 0.190 229 E C 1.946 178.442 176.600 -0.174 0.000 0.984 229 E CA 1.777 57.972 56.400 -0.341 0.000 0.800 229 E CB -0.143 29.260 29.700 -0.495 0.000 0.758 229 E HN 0.406 nan 8.360 nan 0.000 0.448 230 R N 0.185 120.608 120.500 -0.128 0.000 2.280 230 R HA 0.047 4.388 4.340 0.001 0.000 0.207 230 R C 2.289 178.550 176.300 -0.065 0.000 1.043 230 R CA 0.860 56.915 56.100 -0.075 0.000 1.006 230 R CB -0.361 29.908 30.300 -0.051 0.000 0.885 230 R HN 0.019 nan 8.270 nan 0.000 0.467 231 R N 1.787 122.241 120.500 -0.076 0.000 2.148 231 R HA -0.005 4.336 4.340 0.001 0.000 0.223 231 R C 1.542 177.809 176.300 -0.054 0.000 1.088 231 R CA 1.154 57.219 56.100 -0.059 0.000 0.985 231 R CB 0.025 30.289 30.300 -0.061 0.000 0.880 231 R HN 0.386 nan 8.270 nan 0.000 0.451 232 I N -0.910 119.620 120.570 -0.067 0.000 3.708 232 I HA 0.084 4.255 4.170 0.001 0.000 0.302 232 I C 1.550 177.639 176.117 -0.046 0.000 1.255 232 I CA -0.211 61.056 61.300 -0.055 0.000 1.362 232 I CB -0.044 37.918 38.000 -0.063 0.000 1.100 232 I HN -0.155 nan 8.210 nan 0.000 0.434 233 R N 2.459 122.928 120.500 -0.052 0.000 2.339 233 R HA 0.114 4.454 4.340 0.001 0.000 0.199 233 R C -0.022 176.261 176.300 -0.029 0.000 1.018 233 R CA 0.396 56.473 56.100 -0.039 0.000 1.036 233 R CB -0.720 29.555 30.300 -0.041 0.000 0.899 233 R HN 0.654 nan 8.270 nan 0.000 0.473 234 E N 0.000 120.182 120.200 -0.029 0.000 2.725 234 E HA 0.000 4.351 4.350 0.001 0.000 0.291 234 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 234 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440