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 1m1l_1_C DATA FIRST_RESID 29 DATA SEQUENCE LFPPGLHAIY GECRRLYPDQ PNPLQVTAIV KYWLGGPDPL DYVSMYRNVG DATA SEQUENCE SPSANIPEHW HYISFGLSDL YGDNRVHEFT GTDGPSGFGF ELTFRLKRET DATA SEQUENCE GESAPPTWPA ELMQGLARYV FQSENTFCSG DHVSWHSPLD NSESRIQHML DATA SEQUENCE LTEDPQMQPV QTPFGVVTFL QIVGVCTEEL HSAQQWNGQG ILELLRTVPI DATA SEQUENCE AGGPWLITDM RRGETIFEID PHLQERVDKG IETD 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.941 176.870 0.118 0.000 1.165 29 L CA 0.000 54.877 54.840 0.062 0.000 0.813 29 L CB 0.000 42.073 42.059 0.024 0.000 0.961 30 F N 4.349 124.287 119.950 -0.020 0.000 2.427 30 F HA 0.444 4.971 4.527 -0.000 0.000 0.352 30 F C -1.723 174.090 175.800 0.022 0.000 1.100 30 F CA -1.830 56.183 58.000 0.022 0.000 1.191 30 F CB 0.932 39.946 39.000 0.023 0.000 1.128 30 F HN 0.154 nan 8.300 nan 0.000 0.533 31 P HA -0.070 nan 4.420 nan 0.000 0.252 31 P C -2.188 175.009 177.300 -0.171 0.000 1.147 31 P CA -0.302 62.610 63.100 -0.312 0.000 0.779 31 P CB 0.183 31.554 31.700 -0.548 0.000 0.733 32 P HA -0.227 nan 4.420 nan 0.000 0.216 32 P C 1.620 178.863 177.300 -0.095 0.000 1.153 32 P CA 2.051 65.056 63.100 -0.158 0.000 0.858 32 P CB -0.236 31.112 31.700 -0.588 0.000 0.789 33 G N -0.360 108.433 108.800 -0.011 0.000 2.446 33 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 33 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 33 G C 1.556 176.448 174.900 -0.012 0.000 1.168 33 G CA 0.572 45.699 45.100 0.046 0.000 0.771 33 G HN 0.225 nan 8.290 nan 0.000 0.551 34 L N -0.650 120.490 121.223 -0.139 0.000 2.046 34 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 34 L C 2.654 179.452 176.870 -0.120 0.000 1.077 34 L CA 1.536 56.228 54.840 -0.246 0.000 0.747 34 L CB -0.437 41.311 42.059 -0.518 0.000 0.896 34 L HN 0.313 nan 8.230 nan 0.000 0.432 35 H N -0.157 118.934 119.070 0.035 0.000 2.290 35 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 35 H C 2.125 177.552 175.328 0.165 0.000 1.087 35 H CA 1.881 58.066 56.048 0.228 0.000 1.291 35 H CB -0.045 29.847 29.762 0.217 0.000 1.369 35 H HN 0.334 nan 8.280 nan 0.000 0.492 36 A N 0.432 123.325 122.820 0.121 0.000 1.908 36 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 36 A C 2.606 180.258 177.584 0.115 0.000 1.181 36 A CA 1.854 53.934 52.037 0.073 0.000 0.627 36 A CB -0.817 18.221 19.000 0.064 0.000 0.818 36 A HN 0.519 nan 8.150 nan 0.000 0.445 37 I N -2.170 118.501 120.570 0.168 0.000 2.202 37 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 37 I C 2.410 178.734 176.117 0.345 0.000 1.091 37 I CA 1.309 62.771 61.300 0.270 0.000 1.368 37 I CB -0.601 37.557 38.000 0.263 0.000 1.058 37 I HN 0.425 nan 8.210 nan 0.000 0.410 38 Y N 1.229 121.698 120.300 0.283 0.000 2.207 38 Y HA -0.246 4.303 4.550 -0.000 0.000 0.287 38 Y C 2.734 178.660 175.900 0.042 0.000 1.156 38 Y CA 0.534 58.752 58.100 0.196 0.000 1.182 38 Y CB -0.585 37.957 38.460 0.137 0.000 0.979 38 Y HN 0.232 nan 8.280 nan 0.000 0.521 39 G N -0.040 108.827 108.800 0.112 0.000 2.459 39 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 39 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 39 G C 1.459 176.355 174.900 -0.007 0.000 1.183 39 G CA 0.989 46.081 45.100 -0.013 0.000 0.776 39 G HN 0.239 nan 8.290 nan 0.000 0.552 40 E N 0.053 120.256 120.200 0.004 0.000 2.085 40 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 40 E C 2.714 179.235 176.600 -0.131 0.000 0.994 40 E CA 0.887 57.239 56.400 -0.079 0.000 0.801 40 E CB -0.582 29.041 29.700 -0.129 0.000 0.743 40 E HN 0.404 nan 8.360 nan 0.000 0.453 41 C N 0.641 119.912 119.300 -0.047 0.000 2.413 41 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 41 C C 2.569 177.474 174.990 -0.142 0.000 1.265 41 C CA 0.608 59.580 59.018 -0.076 0.000 1.752 41 C CB -0.875 26.975 27.740 0.182 0.000 1.998 41 C HN 0.399 nan 8.230 nan 0.000 0.489 42 R N 0.481 120.946 120.500 -0.058 0.000 2.090 42 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 42 R C 2.347 178.573 176.300 -0.123 0.000 1.110 42 R CA 0.683 56.744 56.100 -0.064 0.000 0.973 42 R CB -0.543 29.739 30.300 -0.029 0.000 0.869 42 R HN 0.565 nan 8.270 nan 0.000 0.440 43 R N 1.220 121.636 120.500 -0.139 0.000 2.105 43 R HA -0.082 4.258 4.340 -0.000 0.000 0.239 43 R C 2.116 178.268 176.300 -0.248 0.000 1.135 43 R CA 1.196 57.204 56.100 -0.155 0.000 0.967 43 R CB -0.087 30.131 30.300 -0.136 0.000 0.861 43 R HN 0.208 nan 8.270 nan 0.000 0.442 44 L N -1.113 119.870 121.223 -0.400 0.000 2.162 44 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 44 L C 0.399 176.727 176.870 -0.903 0.000 1.086 44 L CA 0.780 55.187 54.840 -0.722 0.000 0.778 44 L CB 0.220 41.638 42.059 -1.068 0.000 0.928 44 L HN 0.207 nan 8.230 nan 0.000 0.446 45 Y N -0.660 119.490 120.300 -0.251 0.000 2.495 45 Y HA 0.238 4.788 4.550 -0.000 0.000 0.362 45 Y C -1.507 174.326 175.900 -0.112 0.000 0.956 45 Y CA -1.740 56.234 58.100 -0.209 0.000 1.127 45 Y CB 0.071 38.303 38.460 -0.380 0.000 1.173 45 Y HN -0.023 nan 8.280 nan 0.000 0.639 46 P HA -0.192 nan 4.420 nan 0.000 0.220 46 P C 0.216 177.535 177.300 0.031 0.000 1.144 46 P CA 1.605 64.704 63.100 -0.002 0.000 0.800 46 P CB 0.505 32.189 31.700 -0.027 0.000 0.772 47 D N -0.598 119.837 120.400 0.060 0.000 2.342 47 D HA 0.066 4.706 4.640 -0.000 0.000 0.221 47 D C 0.590 176.937 176.300 0.078 0.000 1.101 47 D CA 0.348 54.382 54.000 0.056 0.000 0.837 47 D CB 0.258 41.086 40.800 0.047 0.000 0.938 47 D HN 0.389 nan 8.370 nan 0.000 0.508 48 Q N 0.891 120.765 119.800 0.124 0.000 2.928 48 Q HA 0.146 4.486 4.340 -0.000 0.000 0.353 48 Q C -1.843 174.250 176.000 0.155 0.000 0.870 48 Q CA -1.183 54.709 55.803 0.147 0.000 0.963 48 Q CB 1.682 30.566 28.738 0.245 0.000 1.419 48 Q HN 0.050 nan 8.270 nan 0.000 0.396 49 P HA -0.097 nan 4.420 nan 0.000 0.230 49 P C 0.109 177.382 177.300 -0.045 0.000 1.158 49 P CA 1.081 64.188 63.100 0.012 0.000 0.769 49 P CB 0.399 32.089 31.700 -0.016 0.000 0.807 50 N N 0.512 119.184 118.700 -0.045 0.000 2.679 50 N HA 0.201 4.941 4.740 -0.000 0.000 0.302 50 N C -2.279 173.156 175.510 -0.125 0.000 1.941 50 N CA -1.858 51.134 53.050 -0.096 0.000 0.875 50 N CB 0.104 38.547 38.487 -0.075 0.000 1.278 50 N HN 0.028 nan 8.380 nan 0.000 0.490 51 P HA 0.099 nan 4.420 nan 0.000 0.272 51 P C -0.200 176.929 177.300 -0.285 0.000 1.240 51 P CA -0.611 62.302 63.100 -0.312 0.000 0.791 51 P CB 1.001 32.267 31.700 -0.723 0.000 0.978 52 L N 0.836 121.894 121.223 -0.274 0.000 2.462 52 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 52 L C 0.139 176.881 176.870 -0.213 0.000 1.166 52 L CA 0.777 55.491 54.840 -0.209 0.000 0.880 52 L CB -0.247 41.687 42.059 -0.209 0.000 1.142 52 L HN 0.396 nan 8.230 nan 0.000 0.473 53 Q N 3.645 123.366 119.800 -0.133 0.000 2.323 53 Q HA 0.540 4.880 4.340 -0.000 0.000 0.271 53 Q C -1.706 174.304 176.000 0.016 0.000 1.048 53 Q CA -0.813 54.948 55.803 -0.070 0.000 0.792 53 Q CB 2.133 30.808 28.738 -0.104 0.000 1.280 53 Q HN 0.599 nan 8.270 nan 0.000 0.441 54 V N 2.442 122.399 119.914 0.072 0.000 2.612 54 V HA 0.608 4.728 4.120 -0.000 0.000 0.301 54 V C 0.039 176.226 176.094 0.155 0.000 1.046 54 V CA -0.198 62.154 62.300 0.087 0.000 0.946 54 V CB 1.814 33.676 31.823 0.066 0.000 1.003 54 V HN 0.870 nan 8.190 nan 0.000 0.459 55 T N 2.507 117.126 114.554 0.108 0.000 2.864 55 T HA 0.709 5.059 4.350 -0.000 0.000 0.299 55 T C -0.707 173.974 174.700 -0.032 0.000 1.166 55 T CA -0.072 62.061 62.100 0.054 0.000 1.007 55 T CB 1.641 70.581 68.868 0.120 0.000 1.219 55 T HN 0.997 nan 8.240 nan 0.000 0.506 56 A N 2.986 125.735 122.820 -0.117 0.000 2.362 56 A HA 0.475 4.795 4.320 -0.000 0.000 0.276 56 A C 1.455 178.965 177.584 -0.124 0.000 1.153 56 A CA -0.453 51.515 52.037 -0.115 0.000 0.813 56 A CB -0.324 18.585 19.000 -0.152 0.000 1.081 56 A HN 0.987 nan 8.150 nan 0.000 0.507 57 I N 2.919 123.437 120.570 -0.086 0.000 2.286 57 I HA -0.095 4.075 4.170 -0.000 0.000 0.248 57 I C 0.016 176.059 176.117 -0.123 0.000 1.115 57 I CA 1.356 62.609 61.300 -0.079 0.000 1.392 57 I CB 0.258 38.227 38.000 -0.052 0.000 1.065 57 I HN 0.335 nan 8.210 nan 0.000 0.418 58 V N 3.946 123.769 119.914 -0.151 0.000 2.326 58 V HA 0.250 4.370 4.120 -0.000 0.000 0.281 58 V C -0.200 175.720 176.094 -0.291 0.000 1.015 58 V CA -1.035 61.142 62.300 -0.206 0.000 0.823 58 V CB 1.113 32.840 31.823 -0.160 0.000 1.009 58 V HN 0.056 nan 8.190 nan 0.000 0.436 59 K N 2.433 122.548 120.400 -0.475 0.000 2.440 59 K HA 0.006 4.326 4.320 -0.000 0.000 0.270 59 K C 0.877 177.134 176.600 -0.571 0.000 0.980 59 K CA 0.086 55.964 56.287 -0.682 0.000 0.953 59 K CB 0.787 32.430 32.500 -1.428 0.000 0.925 59 K HN 0.647 nan 8.250 nan 0.000 0.497 60 Y N 2.392 122.369 120.300 -0.539 0.000 2.114 60 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 60 Y C 1.719 177.488 175.900 -0.218 0.000 1.165 60 Y CA 1.975 59.898 58.100 -0.294 0.000 1.148 60 Y CB -0.067 38.299 38.460 -0.157 0.000 0.972 60 Y HN 0.701 nan 8.280 nan 0.000 0.504 61 W N -0.608 120.705 121.300 0.022 0.000 3.216 61 W HA 0.102 4.762 4.660 -0.000 0.000 0.247 61 W C 0.100 176.548 176.519 -0.118 0.000 1.326 61 W CA 0.276 57.578 57.345 -0.072 0.000 1.564 61 W CB -1.116 28.304 29.460 -0.066 0.000 1.113 61 W HN 0.218 nan 8.180 nan 0.000 0.722 62 L N 0.692 121.749 121.223 -0.276 0.000 3.016 62 L HA 0.379 4.719 4.340 -0.000 0.000 0.267 62 L C 1.520 178.270 176.870 -0.200 0.000 1.182 62 L CA 0.567 55.279 54.840 -0.213 0.000 0.997 62 L CB 0.090 41.941 42.059 -0.346 0.000 1.354 62 L HN 0.177 nan 8.230 nan 0.000 0.569 63 G N -0.149 108.501 108.800 -0.250 0.000 2.192 63 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.193 63 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.193 63 G C 0.591 175.342 174.900 -0.247 0.000 0.999 63 G CA -0.347 44.611 45.100 -0.237 0.000 0.659 63 G HN 0.439 nan 8.290 nan 0.000 0.503 64 G N 0.503 109.147 108.800 -0.260 0.000 2.594 64 G HA2 0.529 4.489 3.960 -0.000 0.000 0.243 64 G HA3 0.529 4.489 3.960 -0.000 0.000 0.243 64 G C -0.310 174.525 174.900 -0.109 0.000 1.229 64 G CA -0.056 44.940 45.100 -0.173 0.000 0.843 64 G HN 0.169 nan 8.290 nan 0.000 0.578 65 P HA 0.073 nan 4.420 nan 0.000 0.235 65 P C -0.338 177.041 177.300 0.132 0.000 1.177 65 P CA 0.443 63.577 63.100 0.057 0.000 0.785 65 P CB 0.611 32.315 31.700 0.008 0.000 0.885 66 D N 1.922 122.371 120.400 0.082 0.000 2.373 66 D HA 0.145 4.785 4.640 -0.000 0.000 0.227 66 D C -1.425 174.788 176.300 -0.146 0.000 1.091 66 D CA -1.891 52.088 54.000 -0.034 0.000 0.840 66 D CB 1.442 42.209 40.800 -0.055 0.000 1.060 66 D HN 0.160 nan 8.370 nan 0.000 0.502 67 P HA -0.078 nan 4.420 nan 0.000 0.226 67 P C 0.373 177.418 177.300 -0.425 0.000 1.153 67 P CA 0.493 62.975 63.100 -1.029 0.000 0.777 67 P CB 0.701 31.276 31.700 -1.874 0.000 0.794 68 L N 0.762 121.852 121.223 -0.221 0.000 2.265 68 L HA 0.205 4.545 4.340 -0.000 0.000 0.288 68 L C 1.310 178.164 176.870 -0.028 0.000 1.058 68 L CA -0.496 54.323 54.840 -0.036 0.000 0.809 68 L CB 0.719 42.783 42.059 0.009 0.000 1.179 68 L HN -0.285 nan 8.230 nan 0.000 0.429 69 D N 1.904 122.310 120.400 0.011 0.000 2.149 69 D HA -0.037 4.603 4.640 -0.000 0.000 0.201 69 D C -0.379 175.586 176.300 -0.558 0.000 0.972 69 D CA 1.721 55.555 54.000 -0.277 0.000 0.835 69 D CB 0.164 40.848 40.800 -0.194 0.000 0.966 69 D HN 0.331 nan 8.370 nan 0.000 0.476 70 Y N -1.750 118.688 120.300 0.230 0.000 2.597 70 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 70 Y C -0.681 175.437 175.900 0.364 0.000 1.097 70 Y CA -1.201 57.016 58.100 0.195 0.000 1.037 70 Y CB 2.175 40.635 38.460 -0.001 0.000 1.305 70 Y HN -0.472 nan 8.280 nan 0.000 0.463 71 V N 1.709 121.892 119.914 0.448 0.000 2.509 71 V HA 0.327 4.447 4.120 -0.000 0.000 0.289 71 V C -0.720 175.558 176.094 0.306 0.000 1.026 71 V CA -0.798 61.743 62.300 0.402 0.000 0.872 71 V CB 1.497 33.466 31.823 0.244 0.000 1.017 71 V HN 0.828 nan 8.190 nan 0.000 0.436 72 S N 6.125 122.055 115.700 0.384 0.000 2.565 72 S HA 0.680 5.150 4.470 -0.000 0.000 0.274 72 S C -0.175 174.362 174.600 -0.106 0.000 1.309 72 S CA -0.419 57.830 58.200 0.082 0.000 1.043 72 S CB 0.842 64.155 63.200 0.189 0.000 0.939 72 S HN 0.667 nan 8.310 nan 0.000 0.504 73 M N 3.476 122.843 119.600 -0.389 0.000 2.053 73 M HA 0.407 4.887 4.480 -0.000 0.000 0.297 73 M C -1.646 174.309 176.300 -0.575 0.000 0.921 73 M CA -0.337 54.658 55.300 -0.508 0.000 0.918 73 M CB 0.989 33.313 32.600 -0.460 0.000 1.499 73 M HN 0.565 nan 8.290 nan 0.000 0.422 74 Y N 0.700 120.782 120.300 -0.363 0.000 2.534 74 Y HA 0.609 5.159 4.550 -0.000 0.000 0.329 74 Y C 0.258 176.024 175.900 -0.223 0.000 1.154 74 Y CA -0.823 57.021 58.100 -0.426 0.000 1.192 74 Y CB 1.338 39.199 38.460 -0.998 0.000 1.275 74 Y HN 0.518 nan 8.280 nan 0.000 0.491 75 R N 2.015 122.501 120.500 -0.025 0.000 2.255 75 R HA 0.294 4.634 4.340 -0.000 0.000 0.326 75 R C -1.419 174.765 176.300 -0.192 0.000 0.986 75 R CA -0.430 55.643 56.100 -0.045 0.000 0.847 75 R CB 0.442 30.748 30.300 0.009 0.000 1.111 75 R HN 0.859 nan 8.270 nan 0.000 0.452 76 N N 3.183 121.702 118.700 -0.303 0.000 2.476 76 N HA 0.056 4.796 4.740 -0.000 0.000 0.257 76 N C 1.152 176.516 175.510 -0.243 0.000 0.970 76 N CA -0.542 52.379 53.050 -0.215 0.000 0.938 76 N CB 1.648 39.828 38.487 -0.512 0.000 1.144 76 N HN 0.477 nan 8.380 nan 0.000 0.500 77 V N 2.097 121.971 119.914 -0.067 0.000 3.078 77 V HA 0.217 4.337 4.120 -0.000 0.000 0.265 77 V C 1.302 177.387 176.094 -0.015 0.000 1.122 77 V CA 1.202 63.465 62.300 -0.061 0.000 1.141 77 V CB -1.756 30.054 31.823 -0.021 0.000 0.735 77 V HN 0.858 nan 8.190 nan 0.000 0.498 78 G N 0.301 109.151 108.800 0.083 0.000 2.527 78 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.268 78 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.268 78 G C 0.084 174.950 174.900 -0.058 0.000 1.175 78 G CA 0.535 45.702 45.100 0.111 0.000 0.962 78 G HN 1.912 nan 8.290 nan 0.000 0.560 79 S N 1.111 116.693 115.700 -0.198 0.000 2.609 79 S HA 0.628 5.098 4.470 -0.000 0.000 0.250 79 S C -0.949 173.550 174.600 -0.169 0.000 1.112 79 S CA 0.188 58.273 58.200 -0.191 0.000 1.102 79 S CB 2.131 65.150 63.200 -0.300 0.000 1.124 79 S HN 0.605 nan 8.310 nan 0.000 0.460 80 P HA -0.140 nan 4.420 nan 0.000 0.216 80 P C 1.720 178.962 177.300 -0.097 0.000 1.150 80 P CA 1.437 64.482 63.100 -0.092 0.000 0.837 80 P CB 0.003 31.664 31.700 -0.065 0.000 0.786 81 S N 0.723 116.368 115.700 -0.092 0.000 2.365 81 S HA -0.181 4.289 4.470 -0.000 0.000 0.225 81 S C 1.906 176.443 174.600 -0.105 0.000 1.039 81 S CA 1.772 59.921 58.200 -0.084 0.000 1.033 81 S CB -1.072 62.085 63.200 -0.072 0.000 0.887 81 S HN 0.213 nan 8.310 nan 0.000 0.447 82 A N 0.080 122.808 122.820 -0.154 0.000 2.415 82 A HA 0.453 4.773 4.320 -0.000 0.000 0.248 82 A C 0.634 178.098 177.584 -0.201 0.000 1.299 82 A CA 0.334 52.262 52.037 -0.181 0.000 0.899 82 A CB -0.865 17.992 19.000 -0.238 0.000 0.997 82 A HN 0.785 nan 8.150 nan 0.000 0.506 83 N N -1.283 117.315 118.700 -0.170 0.000 2.828 83 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 83 N C -0.411 174.981 175.510 -0.197 0.000 1.044 83 N CA 0.897 53.855 53.050 -0.153 0.000 0.851 83 N CB -1.448 36.966 38.487 -0.122 0.000 1.136 83 N HN 0.593 nan 8.380 nan 0.000 0.572 84 I N 2.259 122.656 120.570 -0.289 0.000 2.322 84 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 84 I C -1.633 174.356 176.117 -0.213 0.000 1.060 84 I CA -1.640 59.443 61.300 -0.361 0.000 1.309 84 I CB 0.304 37.867 38.000 -0.729 0.000 1.415 84 I HN -0.109 nan 8.210 nan 0.000 0.492 85 P HA 0.017 nan 4.420 nan 0.000 0.272 85 P C -0.403 176.927 177.300 0.050 0.000 1.240 85 P CA -0.347 62.718 63.100 -0.059 0.000 0.791 85 P CB 0.731 32.395 31.700 -0.060 0.000 0.978 86 E N 1.441 121.635 120.200 -0.011 0.000 2.376 86 E HA 0.036 4.386 4.350 -0.000 0.000 0.266 86 E C -0.042 176.507 176.600 -0.084 0.000 1.009 86 E CA -0.099 56.258 56.400 -0.072 0.000 0.902 86 E CB 0.149 29.742 29.700 -0.178 0.000 0.972 86 E HN 0.551 nan 8.360 nan 0.000 0.439 87 H N 1.717 120.620 119.070 -0.278 0.000 2.960 87 H HA 0.281 4.837 4.556 -0.000 0.000 0.338 87 H C -1.400 173.729 175.328 -0.333 0.000 1.261 87 H CA -1.317 54.548 56.048 -0.305 0.000 1.136 87 H CB 0.042 29.750 29.762 -0.089 0.000 1.875 87 H HN 0.471 nan 8.280 nan 0.000 0.550 88 W N 0.566 121.903 121.300 0.062 0.000 2.417 88 W HA 0.419 5.079 4.660 -0.000 0.000 0.317 88 W C 0.282 176.791 176.519 -0.016 0.000 1.121 88 W CA -0.603 56.682 57.345 -0.100 0.000 1.208 88 W CB 0.997 30.398 29.460 -0.098 0.000 1.253 88 W HN 0.486 nan 8.180 nan 0.000 0.533 89 H N 2.599 121.648 119.070 -0.035 0.000 2.539 89 H HA 0.291 4.847 4.556 -0.000 0.000 0.332 89 H C -1.337 173.943 175.328 -0.079 0.000 1.031 89 H CA -0.894 55.192 56.048 0.062 0.000 1.206 89 H CB 0.964 30.793 29.762 0.111 0.000 1.446 89 H HN 0.408 nan 8.280 nan 0.000 0.496 90 Y N 4.321 124.713 120.300 0.154 0.000 2.409 90 Y HA 0.384 4.934 4.550 -0.000 0.000 0.339 90 Y C -0.431 175.458 175.900 -0.017 0.000 1.033 90 Y CA -0.881 57.262 58.100 0.071 0.000 1.094 90 Y CB 1.326 39.871 38.460 0.141 0.000 1.210 90 Y HN 0.459 nan 8.280 nan 0.000 0.456 91 I N 1.798 122.465 120.570 0.161 0.000 2.533 91 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 91 I C -0.333 175.852 176.117 0.113 0.000 1.056 91 I CA -0.541 60.809 61.300 0.084 0.000 1.057 91 I CB 2.196 40.197 38.000 0.001 0.000 1.240 91 I HN 0.615 nan 8.210 nan 0.000 0.423 92 S N 4.331 120.041 115.700 0.017 0.000 2.687 92 S HA 0.816 5.286 4.470 -0.000 0.000 0.283 92 S C -0.915 173.548 174.600 -0.229 0.000 1.170 92 S CA -0.458 57.780 58.200 0.063 0.000 1.008 92 S CB 1.038 64.287 63.200 0.082 0.000 1.026 92 S HN 0.259 nan 8.310 nan 0.000 0.541 93 F N 0.068 120.137 119.950 0.198 0.000 2.612 93 F HA 0.708 5.235 4.527 -0.000 0.000 0.332 93 F C 0.973 176.881 175.800 0.180 0.000 1.167 93 F CA -0.137 57.983 58.000 0.200 0.000 0.970 93 F CB 1.971 41.153 39.000 0.302 0.000 1.234 93 F HN 1.004 nan 8.300 nan 0.000 0.453 94 G N 1.694 110.669 108.800 0.292 0.000 3.302 94 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.216 94 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.216 94 G C 0.773 175.940 174.900 0.445 0.000 1.008 94 G CA -0.315 44.992 45.100 0.344 0.000 0.852 94 G HN 0.549 nan 8.290 nan 0.000 0.485 95 L N 2.075 123.432 121.223 0.223 0.000 2.217 95 L HA 0.210 4.550 4.340 -0.000 0.000 0.211 95 L C 2.007 178.808 176.870 -0.114 0.000 1.107 95 L CA 1.328 56.246 54.840 0.130 0.000 0.783 95 L CB -0.136 41.735 42.059 -0.313 0.000 0.919 95 L HN 0.475 nan 8.230 nan 0.000 0.442 96 S N -2.029 113.590 115.700 -0.135 0.000 2.730 96 S HA 0.176 4.646 4.470 -0.000 0.000 0.284 96 S C -0.257 174.282 174.600 -0.100 0.000 1.153 96 S CA -0.883 57.175 58.200 -0.235 0.000 0.995 96 S CB 1.603 64.706 63.200 -0.162 0.000 1.058 96 S HN 0.016 nan 8.310 nan 0.000 0.552 97 D N 0.445 120.802 120.400 -0.072 0.000 2.374 97 D HA 0.239 4.879 4.640 -0.000 0.000 0.240 97 D C 0.857 177.239 176.300 0.138 0.000 1.229 97 D CA -0.278 53.788 54.000 0.110 0.000 0.895 97 D CB -0.186 40.654 40.800 0.066 0.000 1.046 97 D HN 0.550 nan 8.370 nan 0.000 0.498 98 L N 3.080 124.322 121.223 0.033 0.000 2.095 98 L HA -0.106 4.234 4.340 -0.000 0.000 0.204 98 L C 1.187 177.836 176.870 -0.370 0.000 1.080 98 L CA 0.715 55.405 54.840 -0.251 0.000 0.759 98 L CB -0.270 41.415 42.059 -0.623 0.000 0.914 98 L HN 0.454 nan 8.230 nan 0.000 0.439 99 Y N -0.738 119.526 120.300 -0.059 0.000 2.481 99 Y HA 0.327 4.877 4.550 -0.000 0.000 0.258 99 Y C 1.928 177.487 175.900 -0.568 0.000 1.103 99 Y CA 0.195 58.181 58.100 -0.190 0.000 1.287 99 Y CB -0.265 38.012 38.460 -0.304 0.000 1.108 99 Y HN 0.180 nan 8.280 nan 0.000 0.529 100 G N 1.449 109.722 108.800 -0.880 0.000 2.212 100 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.267 100 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.267 100 G C 0.173 174.671 174.900 -0.670 0.000 1.002 100 G CA 0.895 45.117 45.100 -1.462 0.000 0.729 100 G HN 0.547 nan 8.290 nan 0.000 0.517 101 D N -0.550 119.636 120.400 -0.357 0.000 2.559 101 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 101 D C 0.960 177.160 176.300 -0.167 0.000 1.226 101 D CA -0.550 53.311 54.000 -0.232 0.000 0.830 101 D CB -0.556 40.124 40.800 -0.200 0.000 1.028 101 D HN 0.164 nan 8.370 nan 0.000 0.492 102 N N 1.114 119.734 118.700 -0.133 0.000 2.708 102 N HA -0.262 4.478 4.740 -0.000 0.000 0.251 102 N C 1.098 176.547 175.510 -0.101 0.000 1.123 102 N CA 1.126 54.128 53.050 -0.080 0.000 0.739 102 N CB -1.096 37.364 38.487 -0.045 0.000 1.113 102 N HN 0.709 nan 8.380 nan 0.000 0.561 103 R N -1.208 119.191 120.500 -0.170 0.000 2.200 103 R HA 0.140 4.480 4.340 -0.000 0.000 0.208 103 R C 1.211 177.458 176.300 -0.088 0.000 1.033 103 R CA 1.354 57.338 56.100 -0.194 0.000 1.000 103 R CB 0.283 30.299 30.300 -0.473 0.000 0.906 103 R HN 0.145 nan 8.270 nan 0.000 0.462 104 V N -0.716 119.141 119.914 -0.095 0.000 3.141 104 V HA 0.193 4.313 4.120 -0.000 0.000 0.225 104 V C 0.253 176.168 176.094 -0.298 0.000 1.352 104 V CA 0.122 62.367 62.300 -0.092 0.000 1.316 104 V CB 0.321 32.090 31.823 -0.089 0.000 1.126 104 V HN 0.261 nan 8.190 nan 0.000 0.493 105 H N 0.545 119.613 119.070 -0.004 0.000 2.710 105 H HA 0.612 5.168 4.556 -0.000 0.000 0.361 105 H C -0.778 174.488 175.328 -0.104 0.000 1.175 105 H CA -0.596 55.383 56.048 -0.116 0.000 1.206 105 H CB 2.141 31.798 29.762 -0.175 0.000 1.750 105 H HN 0.286 nan 8.280 nan 0.000 0.553 106 E N 1.375 121.576 120.200 0.001 0.000 2.229 106 E HA 0.128 4.478 4.350 -0.000 0.000 0.283 106 E C -0.826 175.758 176.600 -0.026 0.000 1.030 106 E CA -0.582 55.802 56.400 -0.028 0.000 0.836 106 E CB 0.471 30.128 29.700 -0.071 0.000 1.068 106 E HN 0.272 nan 8.360 nan 0.000 0.401 107 F N 4.650 124.536 119.950 -0.107 0.000 2.543 107 F HA 0.138 4.665 4.527 -0.000 0.000 0.375 107 F C 0.438 176.202 175.800 -0.062 0.000 1.075 107 F CA 0.218 58.153 58.000 -0.108 0.000 1.225 107 F CB 0.742 39.662 39.000 -0.133 0.000 1.099 107 F HN 0.465 nan 8.300 nan 0.000 0.561 108 T N 3.347 117.318 114.554 -0.973 0.000 3.487 108 T HA 0.568 4.918 4.350 -0.000 0.000 0.287 108 T C 0.350 174.587 174.700 -0.771 0.000 1.004 108 T CA -0.087 61.532 62.100 -0.802 0.000 0.977 108 T CB -0.790 67.858 68.868 -0.367 0.000 1.180 108 T HN 1.497 nan 8.240 nan 0.000 0.490 109 G N 1.748 109.679 108.800 -1.448 0.000 2.828 109 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.463 109 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.463 109 G C 0.610 175.585 174.900 0.125 0.000 1.394 109 G CA 0.118 45.025 45.100 -0.322 0.000 0.862 109 G HN 1.154 nan 8.290 nan 0.000 0.540 110 T N -2.917 111.757 114.554 0.200 0.000 3.107 110 T HA 0.253 4.603 4.350 -0.000 0.000 0.249 110 T C 1.181 175.920 174.700 0.066 0.000 1.096 110 T CA 1.611 63.805 62.100 0.156 0.000 1.012 110 T CB 0.156 69.101 68.868 0.127 0.000 0.977 110 T HN 0.443 nan 8.240 nan 0.000 0.527 111 D N 2.139 122.556 120.400 0.028 0.000 2.278 111 D HA 0.226 4.865 4.640 -0.000 0.000 0.228 111 D C 1.714 178.008 176.300 -0.009 0.000 1.020 111 D CA 0.919 54.923 54.000 0.006 0.000 0.922 111 D CB -1.164 39.632 40.800 -0.006 0.000 1.051 111 D HN 0.500 nan 8.370 nan 0.000 0.452 112 G N 1.858 110.636 108.800 -0.036 0.000 2.608 112 G HA2 0.089 4.049 3.960 -0.000 0.000 0.291 112 G HA3 0.089 4.049 3.960 -0.000 0.000 0.291 112 G C -2.208 172.671 174.900 -0.036 0.000 1.306 112 G CA -0.469 44.603 45.100 -0.045 0.000 1.085 112 G HN 0.102 nan 8.290 nan 0.000 0.619 113 P HA 0.197 nan 4.420 nan 0.000 0.278 113 P C -0.430 176.826 177.300 -0.074 0.000 1.238 113 P CA -0.243 62.830 63.100 -0.046 0.000 0.794 113 P CB 1.517 33.197 31.700 -0.033 0.000 0.955 114 S N 2.079 117.742 115.700 -0.062 0.000 2.455 114 S HA 0.455 4.925 4.470 -0.000 0.000 0.278 114 S C 1.088 175.555 174.600 -0.222 0.000 1.216 114 S CA 0.761 58.927 58.200 -0.056 0.000 1.055 114 S CB -1.374 61.829 63.200 0.005 0.000 0.939 114 S HN 0.874 nan 8.310 nan 0.000 0.494 115 G N 5.258 113.859 108.800 -0.333 0.000 2.611 115 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.301 115 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.301 115 G C 0.447 174.939 174.900 -0.679 0.000 1.233 115 G CA 0.804 45.430 45.100 -0.789 0.000 0.993 115 G HN 0.764 nan 8.290 nan 0.000 0.553 116 F N 2.760 122.347 119.950 -0.605 0.000 2.771 116 F HA 0.312 4.839 4.527 -0.000 0.000 0.299 116 F C 2.419 178.107 175.800 -0.186 0.000 1.177 116 F CA 1.687 59.468 58.000 -0.366 0.000 1.450 116 F CB 0.146 38.857 39.000 -0.481 0.000 1.114 116 F HN 1.467 nan 8.300 nan 0.000 0.587 117 G N 0.198 108.935 108.800 -0.105 0.000 2.175 117 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.244 117 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.244 117 G C 0.088 175.025 174.900 0.062 0.000 0.982 117 G CA 0.206 45.311 45.100 0.007 0.000 0.641 117 G HN 0.463 nan 8.290 nan 0.000 0.527 118 F N -1.941 117.937 119.950 -0.119 0.000 2.831 118 F HA 0.906 5.433 4.527 -0.000 0.000 0.318 118 F C -0.952 174.729 175.800 -0.198 0.000 1.174 118 F CA -1.613 56.255 58.000 -0.221 0.000 0.918 118 F CB 0.896 39.817 39.000 -0.133 0.000 1.364 118 F HN -0.010 nan 8.300 nan 0.000 0.475 119 E N 1.349 121.483 120.200 -0.111 0.000 2.367 119 E HA 0.520 4.870 4.350 -0.000 0.000 0.273 119 E C -1.426 175.335 176.600 0.268 0.000 0.903 119 E CA -0.712 55.648 56.400 -0.067 0.000 0.764 119 E CB 2.990 32.612 29.700 -0.130 0.000 1.252 119 E HN 0.699 nan 8.360 nan 0.000 0.446 120 L N 1.111 122.468 121.223 0.223 0.000 2.375 120 L HA 0.482 4.822 4.340 -0.000 0.000 0.271 120 L C 0.774 177.787 176.870 0.237 0.000 1.107 120 L CA -0.268 54.723 54.840 0.252 0.000 0.806 120 L CB 1.136 43.291 42.059 0.160 0.000 1.146 120 L HN 0.630 nan 8.230 nan 0.000 0.447 121 T N -1.148 113.568 114.554 0.270 0.000 2.865 121 T HA 0.748 5.098 4.350 -0.000 0.000 0.294 121 T C -1.045 173.904 174.700 0.417 0.000 1.119 121 T CA -0.713 61.571 62.100 0.306 0.000 1.007 121 T CB 2.277 71.335 68.868 0.317 0.000 1.225 121 T HN 0.358 nan 8.240 nan 0.000 0.515 122 F N 0.081 120.208 119.950 0.295 0.000 2.650 122 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 122 F C -1.636 174.445 175.800 0.470 0.000 1.112 122 F CA -0.953 57.207 58.000 0.267 0.000 0.986 122 F CB 1.869 40.909 39.000 0.068 0.000 1.285 122 F HN 0.751 nan 8.300 nan 0.000 0.440 123 R N 5.165 125.467 120.500 -0.331 0.000 2.388 123 R HA 0.608 4.948 4.340 -0.000 0.000 0.314 123 R C -1.867 174.117 176.300 -0.526 0.000 0.959 123 R CA -1.056 54.963 56.100 -0.135 0.000 0.851 123 R CB 1.985 32.275 30.300 -0.018 0.000 1.168 123 R HN 0.554 nan 8.270 nan 0.000 0.472 124 L N 3.308 124.445 121.223 -0.143 0.000 2.287 124 L HA 0.316 4.656 4.340 -0.000 0.000 0.287 124 L C -0.042 176.950 176.870 0.204 0.000 1.022 124 L CA -0.372 54.469 54.840 0.002 0.000 0.814 124 L CB 1.171 43.420 42.059 0.317 0.000 1.217 124 L HN 0.421 nan 8.230 nan 0.000 0.420 125 K N 5.114 125.587 120.400 0.121 0.000 2.484 125 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 125 K C -0.029 176.652 176.600 0.134 0.000 1.013 125 K CA -0.053 56.292 56.287 0.097 0.000 1.029 125 K CB 0.367 32.906 32.500 0.066 0.000 0.902 125 K HN 0.743 nan 8.250 nan 0.000 0.481 126 R N 3.414 123.895 120.500 -0.032 0.000 2.389 126 R HA 0.026 4.366 4.340 -0.000 0.000 0.295 126 R C -0.661 175.679 176.300 0.066 0.000 1.075 126 R CA -0.349 55.705 56.100 -0.078 0.000 1.005 126 R CB 0.676 30.672 30.300 -0.506 0.000 0.987 126 R HN 0.574 nan 8.270 nan 0.000 0.452 127 E N 2.759 123.073 120.200 0.191 0.000 2.216 127 E HA 0.091 4.441 4.350 -0.000 0.000 0.279 127 E C -0.327 176.349 176.600 0.126 0.000 0.997 127 E CA -0.361 56.127 56.400 0.147 0.000 0.817 127 E CB 1.689 31.496 29.700 0.178 0.000 1.096 127 E HN 0.740 nan 8.360 nan 0.000 0.393 128 T N -0.710 113.890 114.554 0.077 0.000 2.923 128 T HA 0.221 4.571 4.350 -0.000 0.000 0.304 128 T C 1.190 175.941 174.700 0.085 0.000 1.044 128 T CA 0.388 62.526 62.100 0.063 0.000 1.141 128 T CB 0.422 69.314 68.868 0.041 0.000 1.023 128 T HN 0.706 nan 8.240 nan 0.000 0.533 129 G N 2.153 111.003 108.800 0.084 0.000 2.241 129 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 129 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 129 G C -0.139 174.839 174.900 0.130 0.000 0.998 129 G CA 0.029 45.183 45.100 0.090 0.000 0.621 129 G HN 0.918 nan 8.290 nan 0.000 0.519 130 E N 1.355 121.672 120.200 0.194 0.000 2.328 130 E HA 0.395 4.745 4.350 -0.000 0.000 0.265 130 E C 1.093 177.887 176.600 0.323 0.000 1.057 130 E CA 0.293 56.863 56.400 0.283 0.000 0.916 130 E CB 0.686 30.672 29.700 0.477 0.000 0.993 130 E HN 0.363 nan 8.360 nan 0.000 0.446 131 S N 2.016 117.834 115.700 0.197 0.000 2.446 131 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 131 S C 0.604 175.303 174.600 0.164 0.000 1.016 131 S CA 0.168 58.468 58.200 0.166 0.000 0.943 131 S CB 0.469 63.717 63.200 0.081 0.000 0.786 131 S HN 0.562 nan 8.310 nan 0.000 0.508 132 A N 1.755 124.569 122.820 -0.009 0.000 2.527 132 A HA 0.730 5.050 4.320 -0.000 0.000 0.293 132 A C -3.066 173.914 177.584 -1.007 0.000 1.117 132 A CA -2.082 49.751 52.037 -0.340 0.000 0.723 132 A CB 0.766 19.626 19.000 -0.232 0.000 1.313 132 A HN 0.025 nan 8.150 nan 0.000 0.411 133 P HA 0.281 nan 4.420 nan 0.000 0.276 133 P C -2.672 174.156 177.300 -0.787 0.000 1.230 133 P CA -0.883 61.043 63.100 -1.956 0.000 0.776 133 P CB 0.117 30.981 31.700 -1.393 0.000 0.888 134 P HA 0.030 nan 4.420 nan 0.000 0.271 134 P C 0.931 178.130 177.300 -0.169 0.000 1.218 134 P CA 0.144 63.135 63.100 -0.181 0.000 0.780 134 P CB 0.215 31.936 31.700 0.034 0.000 0.901 135 T N -2.962 111.547 114.554 -0.075 0.000 3.081 135 T HA -0.016 4.333 4.350 -0.000 0.000 0.250 135 T C 1.538 176.192 174.700 -0.076 0.000 1.100 135 T CA -0.236 61.830 62.100 -0.057 0.000 1.038 135 T CB -0.687 68.177 68.868 -0.006 0.000 0.962 135 T HN 0.591 nan 8.240 nan 0.000 0.516 136 W N 1.933 123.211 121.300 -0.038 0.000 2.350 136 W HA 0.059 4.719 4.660 -0.000 0.000 0.289 136 W C -1.875 174.545 176.519 -0.165 0.000 1.215 136 W CA 0.436 57.738 57.345 -0.072 0.000 1.236 136 W CB -2.099 27.333 29.460 -0.047 0.000 1.130 136 W HN 0.301 nan 8.180 nan 0.000 0.541 137 P HA -0.121 nan 4.420 nan 0.000 0.219 137 P C 2.160 179.160 177.300 -0.501 0.000 1.146 137 P CA 3.320 65.812 63.100 -1.014 0.000 0.808 137 P CB -0.329 30.300 31.700 -1.785 0.000 0.779 138 A N -0.214 122.431 122.820 -0.292 0.000 1.933 138 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 138 A C 2.274 179.813 177.584 -0.075 0.000 1.175 138 A CA 1.680 53.654 52.037 -0.105 0.000 0.628 138 A CB -1.179 17.814 19.000 -0.012 0.000 0.814 138 A HN 0.161 nan 8.150 nan 0.000 0.444 139 E N -0.842 119.338 120.200 -0.035 0.000 2.051 139 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 139 E C 1.950 178.551 176.600 0.002 0.000 0.991 139 E CA 1.249 57.661 56.400 0.019 0.000 0.799 139 E CB -0.200 29.553 29.700 0.088 0.000 0.748 139 E HN 0.492 nan 8.360 nan 0.000 0.449 140 L N 0.699 121.896 121.223 -0.043 0.000 2.012 140 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 140 L C 2.201 178.923 176.870 -0.246 0.000 1.073 140 L CA 1.831 56.566 54.840 -0.175 0.000 0.748 140 L CB -0.346 41.533 42.059 -0.299 0.000 0.891 140 L HN 0.213 nan 8.230 nan 0.000 0.431 141 M N -1.453 118.011 119.600 -0.227 0.000 2.108 141 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 141 M C 2.251 178.491 176.300 -0.101 0.000 1.066 141 M CA 1.565 56.766 55.300 -0.166 0.000 1.107 141 M CB -0.547 31.985 32.600 -0.113 0.000 1.356 141 M HN 0.327 nan 8.290 nan 0.000 0.406 142 Q N -0.042 119.716 119.800 -0.070 0.000 2.096 142 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 142 Q C 2.253 178.238 176.000 -0.025 0.000 0.982 142 Q CA 1.973 57.738 55.803 -0.064 0.000 0.850 142 Q CB -0.860 27.854 28.738 -0.041 0.000 0.901 142 Q HN 0.684 nan 8.270 nan 0.000 0.422 143 G N 0.964 109.795 108.800 0.052 0.000 2.421 143 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 143 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 143 G C 1.588 176.620 174.900 0.220 0.000 1.171 143 G CA 0.470 45.701 45.100 0.218 0.000 0.775 143 G HN 0.239 nan 8.290 nan 0.000 0.543 144 L N 0.546 121.790 121.223 0.036 0.000 2.017 144 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 144 L C 3.441 180.312 176.870 0.001 0.000 1.073 144 L CA 1.130 55.972 54.840 0.003 0.000 0.745 144 L CB -0.383 41.578 42.059 -0.163 0.000 0.894 144 L HN 0.338 nan 8.230 nan 0.000 0.432 145 A N -0.345 122.438 122.820 -0.062 0.000 1.940 145 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 145 A C 2.370 179.892 177.584 -0.103 0.000 1.176 145 A CA 1.699 53.677 52.037 -0.099 0.000 0.631 145 A CB -0.556 18.342 19.000 -0.170 0.000 0.814 145 A HN 0.329 nan 8.150 nan 0.000 0.446 146 R N -2.234 118.212 120.500 -0.090 0.000 2.081 146 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 146 R C 2.073 178.439 176.300 0.111 0.000 1.131 146 R CA 1.804 57.874 56.100 -0.050 0.000 0.960 146 R CB -0.412 29.899 30.300 0.017 0.000 0.856 146 R HN 0.663 nan 8.270 nan 0.000 0.436 147 Y N 0.387 120.705 120.300 0.030 0.000 2.200 147 Y HA -0.176 4.374 4.550 -0.000 0.000 0.290 147 Y C 1.942 177.852 175.900 0.017 0.000 1.137 147 Y CA 1.351 59.496 58.100 0.076 0.000 1.163 147 Y CB -0.184 38.369 38.460 0.154 0.000 0.988 147 Y HN -0.183 nan 8.280 nan 0.000 0.518 148 V N -0.385 119.448 119.914 -0.134 0.000 2.295 148 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 148 V C 2.128 178.035 176.094 -0.311 0.000 1.049 148 V CA 1.999 64.050 62.300 -0.415 0.000 1.024 148 V CB -0.936 30.515 31.823 -0.620 0.000 0.648 148 V HN 0.317 nan 8.190 nan 0.000 0.447 149 F N 0.419 120.136 119.950 -0.388 0.000 2.202 149 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 149 F C 2.515 178.323 175.800 0.013 0.000 1.082 149 F CA 1.577 59.498 58.000 -0.132 0.000 1.313 149 F CB -0.472 38.507 39.000 -0.035 0.000 1.024 149 F HN 0.228 nan 8.300 nan 0.000 0.495 150 Q N -1.029 118.850 119.800 0.130 0.000 2.250 150 Q HA 0.007 4.347 4.340 -0.000 0.000 0.200 150 Q C 1.291 177.287 176.000 -0.007 0.000 0.941 150 Q CA 0.446 56.293 55.803 0.073 0.000 0.872 150 Q CB -0.042 28.729 28.738 0.055 0.000 0.965 150 Q HN 0.226 nan 8.270 nan 0.000 0.480 151 S N 1.134 116.770 115.700 -0.106 0.000 2.576 151 S HA -0.072 4.398 4.470 -0.000 0.000 0.272 151 S C 0.876 175.485 174.600 0.015 0.000 1.352 151 S CA -0.149 57.989 58.200 -0.104 0.000 1.021 151 S CB 0.639 63.756 63.200 -0.138 0.000 0.887 151 S HN 0.403 nan 8.310 nan 0.000 0.542 152 E N 1.777 121.982 120.200 0.008 0.000 2.476 152 E HA 0.147 4.497 4.350 -0.000 0.000 0.196 152 E C -0.422 176.197 176.600 0.031 0.000 1.029 152 E CA -0.339 56.081 56.400 0.032 0.000 0.896 152 E CB -0.007 29.704 29.700 0.019 0.000 1.012 152 E HN 0.450 nan 8.360 nan 0.000 0.475 153 N N 1.580 120.293 118.700 0.022 0.000 2.328 153 N HA 0.193 4.933 4.740 -0.000 0.000 0.299 153 N C -0.547 174.988 175.510 0.042 0.000 1.179 153 N CA -0.330 52.710 53.050 -0.017 0.000 0.793 153 N CB 1.969 40.381 38.487 -0.124 0.000 1.366 153 N HN 0.128 nan 8.380 nan 0.000 0.493 154 T N -1.688 112.875 114.554 0.015 0.000 2.922 154 T HA 0.617 4.967 4.350 -0.000 0.000 0.285 154 T C -0.247 174.427 174.700 -0.045 0.000 1.005 154 T CA -0.461 61.721 62.100 0.136 0.000 1.061 154 T CB 0.171 69.114 68.868 0.126 0.000 1.007 154 T HN 0.222 nan 8.240 nan 0.000 0.502 155 F N 0.844 120.796 119.950 0.004 0.000 2.421 155 F HA 0.633 5.160 4.527 -0.000 0.000 0.337 155 F C 0.488 176.145 175.800 -0.237 0.000 1.105 155 F CA -0.532 57.402 58.000 -0.110 0.000 1.049 155 F CB 1.320 40.243 39.000 -0.128 0.000 1.139 155 F HN 0.746 nan 8.300 nan 0.000 0.479 156 C N 0.414 119.657 119.300 -0.095 0.000 3.291 156 C HA 0.478 4.938 4.460 -0.000 0.000 0.316 156 C C -0.017 174.916 174.990 -0.096 0.000 1.391 156 C CA -1.289 57.657 59.018 -0.121 0.000 1.394 156 C CB 1.625 29.315 27.740 -0.083 0.000 1.744 156 C HN 0.793 nan 8.230 nan 0.000 0.461 157 S N 0.185 115.836 115.700 -0.083 0.000 2.552 157 S HA 0.407 4.877 4.470 -0.000 0.000 0.289 157 S C 1.235 175.810 174.600 -0.042 0.000 1.304 157 S CA 1.701 59.870 58.200 -0.051 0.000 1.063 157 S CB -0.218 62.960 63.200 -0.038 0.000 0.848 157 S HN 2.297 nan 8.310 nan 0.000 0.499 158 G N 4.135 112.920 108.800 -0.025 0.000 2.234 158 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.235 158 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.235 158 G C -0.178 174.729 174.900 0.012 0.000 0.997 158 G CA 0.110 45.197 45.100 -0.022 0.000 0.623 158 G HN 0.696 nan 8.290 nan 0.000 0.514 159 D N 1.665 122.060 120.400 -0.009 0.000 2.368 159 D HA 0.490 5.130 4.640 -0.000 0.000 0.240 159 D C 0.784 177.119 176.300 0.058 0.000 1.169 159 D CA 0.466 54.444 54.000 -0.038 0.000 0.906 159 D CB 0.351 41.076 40.800 -0.126 0.000 1.187 159 D HN 0.690 nan 8.370 nan 0.000 0.435 160 H N -2.094 116.995 119.070 0.033 0.000 2.679 160 H HA 0.671 5.227 4.556 -0.000 0.000 0.367 160 H C -1.294 174.106 175.328 0.120 0.000 1.162 160 H CA -1.058 55.034 56.048 0.073 0.000 1.181 160 H CB 0.744 30.540 29.762 0.058 0.000 1.693 160 H HN 0.012 nan 8.280 nan 0.000 0.538 161 V N 1.981 122.039 119.914 0.239 0.000 2.483 161 V HA 0.111 4.231 4.120 -0.000 0.000 0.297 161 V C 0.132 176.438 176.094 0.353 0.000 1.027 161 V CA -0.789 61.647 62.300 0.227 0.000 0.855 161 V CB 1.721 33.665 31.823 0.203 0.000 0.995 161 V HN 0.879 nan 8.190 nan 0.000 0.424 162 S N 5.061 120.981 115.700 0.368 0.000 4.183 162 S HA 0.024 4.494 4.470 -0.000 0.000 0.195 162 S C 1.051 175.923 174.600 0.453 0.000 1.421 162 S CA -0.384 58.135 58.200 0.530 0.000 0.920 162 S CB -0.354 63.077 63.200 0.386 0.000 1.525 162 S HN 0.923 nan 8.310 nan 0.000 0.447 163 W N 2.008 123.366 121.300 0.097 0.000 2.305 163 W HA -0.291 4.369 4.660 -0.000 0.000 0.308 163 W C 1.116 177.613 176.519 -0.035 0.000 1.226 163 W CA 1.768 59.075 57.345 -0.064 0.000 1.253 163 W CB -0.183 29.197 29.460 -0.134 0.000 1.146 163 W HN 0.835 nan 8.180 nan 0.000 0.507 164 H N -0.503 118.404 119.070 -0.271 0.000 2.839 164 H HA -0.219 4.337 4.556 -0.000 0.000 0.298 164 H C -0.722 174.474 175.328 -0.220 0.000 1.224 164 H CA 0.702 56.609 56.048 -0.234 0.000 1.144 164 H CB -1.215 28.516 29.762 -0.051 0.000 1.372 164 H HN -0.015 nan 8.280 nan 0.000 0.408 165 S N 0.143 115.803 115.700 -0.067 0.000 2.560 165 S HA 0.310 4.780 4.470 -0.000 0.000 0.283 165 S C -3.028 171.613 174.600 0.068 0.000 1.141 165 S CA -0.899 57.306 58.200 0.009 0.000 0.902 165 S CB 1.539 64.703 63.200 -0.059 0.000 1.104 165 S HN 0.149 nan 8.310 nan 0.000 0.454 166 P HA 0.077 nan 4.420 nan 0.000 0.260 166 P C 1.300 178.587 177.300 -0.021 0.000 1.185 166 P CA -0.017 63.069 63.100 -0.024 0.000 0.763 166 P CB 0.129 31.794 31.700 -0.058 0.000 0.776 167 L N 2.409 123.608 121.223 -0.040 0.000 2.137 167 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 167 L C 1.515 178.192 176.870 -0.322 0.000 1.085 167 L CA 1.965 56.745 54.840 -0.101 0.000 0.760 167 L CB -0.901 41.102 42.059 -0.093 0.000 0.893 167 L HN 0.417 nan 8.230 nan 0.000 0.434 168 D N -2.263 117.736 120.400 -0.668 0.000 2.463 168 D HA -0.030 4.610 4.640 -0.000 0.000 0.224 168 D C 0.296 176.260 176.300 -0.559 0.000 1.174 168 D CA -0.335 52.968 54.000 -1.162 0.000 0.829 168 D CB -0.429 39.126 40.800 -2.076 0.000 0.993 168 D HN 0.130 nan 8.370 nan 0.000 0.497 169 N N 0.003 118.537 118.700 -0.277 0.000 2.714 169 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 169 N C 0.211 175.629 175.510 -0.153 0.000 1.117 169 N CA 1.202 54.159 53.050 -0.154 0.000 0.719 169 N CB -1.576 36.846 38.487 -0.109 0.000 1.081 169 N HN 0.633 nan 8.380 nan 0.000 0.557 170 S N -0.559 115.031 115.700 -0.184 0.000 2.496 170 S HA 0.434 4.904 4.470 -0.000 0.000 0.260 170 S C 0.915 175.468 174.600 -0.079 0.000 1.122 170 S CA -0.444 57.678 58.200 -0.129 0.000 1.019 170 S CB 1.121 64.232 63.200 -0.148 0.000 1.226 170 S HN -0.014 nan 8.310 nan 0.000 0.502 171 E N 0.880 121.047 120.200 -0.055 0.000 2.498 171 E HA 0.269 4.619 4.350 -0.000 0.000 0.203 171 E C 0.497 177.084 176.600 -0.022 0.000 1.013 171 E CA -0.050 56.332 56.400 -0.030 0.000 0.927 171 E CB 0.286 29.976 29.700 -0.016 0.000 1.012 171 E HN 0.504 nan 8.360 nan 0.000 0.482 172 S N 1.010 116.689 115.700 -0.034 0.000 2.558 172 S HA -0.125 4.345 4.470 -0.000 0.000 0.297 172 S C 1.167 175.768 174.600 0.001 0.000 1.283 172 S CA 0.181 58.372 58.200 -0.014 0.000 1.044 172 S CB 0.723 63.907 63.200 -0.026 0.000 0.789 172 S HN 0.220 nan 8.310 nan 0.000 0.500 173 R N 2.472 122.984 120.500 0.020 0.000 2.275 173 R HA 0.170 4.510 4.340 -0.000 0.000 0.199 173 R C 0.112 176.439 176.300 0.046 0.000 0.989 173 R CA 0.171 56.290 56.100 0.031 0.000 1.016 173 R CB 0.019 30.340 30.300 0.035 0.000 0.918 173 R HN 0.597 nan 8.270 nan 0.000 0.473 174 I N 2.777 123.375 120.570 0.047 0.000 2.329 174 I HA 0.024 4.194 4.170 -0.000 0.000 0.295 174 I C 0.175 176.316 176.117 0.039 0.000 1.109 174 I CA 0.690 62.032 61.300 0.070 0.000 1.297 174 I CB 0.961 39.019 38.000 0.097 0.000 1.433 174 I HN 0.256 nan 8.210 nan 0.000 0.509 175 Q N 4.177 123.995 119.800 0.030 0.000 2.127 175 Q HA 0.249 4.589 4.340 -0.000 0.000 0.222 175 Q C -0.530 175.249 176.000 -0.369 0.000 0.794 175 Q CA -0.074 55.654 55.803 -0.124 0.000 1.010 175 Q CB 0.855 29.479 28.738 -0.191 0.000 1.170 175 Q HN 0.667 nan 8.270 nan 0.000 0.479 176 H N -0.769 118.365 119.070 0.106 0.000 2.943 176 H HA 0.620 5.176 4.556 -0.000 0.000 0.323 176 H C -1.028 174.351 175.328 0.084 0.000 1.296 176 H CA -0.752 55.374 56.048 0.130 0.000 1.155 176 H CB 1.413 31.228 29.762 0.089 0.000 1.882 176 H HN -0.090 nan 8.280 nan 0.000 0.553 177 M N 1.373 121.112 119.600 0.233 0.000 2.501 177 M HA 0.475 4.955 4.480 -0.000 0.000 0.293 177 M C -1.506 174.892 176.300 0.162 0.000 1.192 177 M CA -0.530 54.851 55.300 0.136 0.000 0.886 177 M CB 2.735 35.344 32.600 0.016 0.000 1.710 177 M HN 0.138 nan 8.290 nan 0.000 0.457 178 L N 2.589 123.891 121.223 0.133 0.000 2.341 178 L HA 0.711 5.051 4.340 -0.000 0.000 0.267 178 L C -1.312 175.617 176.870 0.099 0.000 1.009 178 L CA -0.934 53.980 54.840 0.122 0.000 0.819 178 L CB 2.256 44.371 42.059 0.095 0.000 1.323 178 L HN 0.600 nan 8.230 nan 0.000 0.425 179 L N 1.211 122.481 121.223 0.079 0.000 2.346 179 L HA 0.708 5.048 4.340 -0.000 0.000 0.276 179 L C -0.218 176.670 176.870 0.030 0.000 1.006 179 L CA -0.252 54.622 54.840 0.056 0.000 0.817 179 L CB 2.085 44.169 42.059 0.042 0.000 1.272 179 L HN 0.552 nan 8.230 nan 0.000 0.421 180 T N 0.634 115.208 114.554 0.035 0.000 2.864 180 T HA 0.324 4.674 4.350 -0.000 0.000 0.299 180 T C -1.307 173.411 174.700 0.030 0.000 1.166 180 T CA -0.731 61.383 62.100 0.022 0.000 1.007 180 T CB 1.585 70.471 68.868 0.030 0.000 1.219 180 T HN 0.637 nan 8.240 nan 0.000 0.506 181 E N 2.234 122.448 120.200 0.024 0.000 2.354 181 E HA 0.151 4.501 4.350 -0.000 0.000 0.269 181 E C -0.339 176.293 176.600 0.054 0.000 1.036 181 E CA -0.574 55.853 56.400 0.045 0.000 0.876 181 E CB 0.517 30.239 29.700 0.037 0.000 1.009 181 E HN 0.638 nan 8.360 nan 0.000 0.416 182 D N 3.602 124.059 120.400 0.095 0.000 2.493 182 D HA -0.031 4.609 4.640 -0.000 0.000 0.240 182 D C -1.153 175.113 176.300 -0.055 0.000 1.142 182 D CA -1.375 52.659 54.000 0.056 0.000 0.872 182 D CB 1.008 41.887 40.800 0.131 0.000 1.173 182 D HN 0.231 nan 8.370 nan 0.000 0.467 183 P HA -0.131 nan 4.420 nan 0.000 0.222 183 P C 0.615 177.689 177.300 -0.377 0.000 1.147 183 P CA 1.265 64.199 63.100 -0.276 0.000 0.790 183 P CB 0.535 31.975 31.700 -0.434 0.000 0.780 184 Q N -2.033 117.518 119.800 -0.414 0.000 2.586 184 Q HA 0.206 4.546 4.340 -0.000 0.000 0.243 184 Q C 0.727 176.572 176.000 -0.259 0.000 0.846 184 Q CA -0.209 55.358 55.803 -0.394 0.000 0.959 184 Q CB 0.065 28.457 28.738 -0.577 0.000 1.227 184 Q HN 0.102 nan 8.270 nan 0.000 0.611 185 M N 2.546 122.007 119.600 -0.232 0.000 2.303 185 M HA 0.061 4.541 4.480 -0.000 0.000 0.350 185 M C -0.200 176.030 176.300 -0.118 0.000 1.518 185 M CA 1.122 56.230 55.300 -0.320 0.000 1.070 185 M CB 0.142 32.382 32.600 -0.600 0.000 1.910 185 M HN 0.153 nan 8.290 nan 0.000 0.458 186 Q N 5.063 124.822 119.800 -0.070 0.000 2.235 186 Q HA 0.491 4.831 4.340 -0.000 0.000 0.256 186 Q C -2.099 174.048 176.000 0.244 0.000 0.951 186 Q CA -1.833 54.017 55.803 0.079 0.000 0.890 186 Q CB 1.300 30.046 28.738 0.013 0.000 1.279 186 Q HN 0.416 nan 8.270 nan 0.000 0.444 187 P HA -0.040 nan 4.420 nan 0.000 0.264 187 P C -0.669 176.732 177.300 0.168 0.000 1.183 187 P CA 0.312 63.530 63.100 0.198 0.000 0.763 187 P CB 0.522 32.278 31.700 0.093 0.000 0.807 188 V N 3.613 123.628 119.914 0.169 0.000 2.715 188 V HA 0.260 4.380 4.120 -0.000 0.000 0.310 188 V C 0.380 176.510 176.094 0.060 0.000 1.054 188 V CA -0.733 61.641 62.300 0.125 0.000 0.928 188 V CB 1.933 33.867 31.823 0.184 0.000 1.007 188 V HN 0.473 nan 8.190 nan 0.000 0.437 189 Q N 1.573 121.399 119.800 0.043 0.000 2.235 189 Q HA 0.589 4.929 4.340 -0.000 0.000 0.250 189 Q C -0.515 175.488 176.000 0.005 0.000 0.909 189 Q CA 0.084 55.899 55.803 0.021 0.000 0.910 189 Q CB 1.925 30.673 28.738 0.016 0.000 1.223 189 Q HN 0.879 nan 8.270 nan 0.000 0.432 190 T N 3.017 117.562 114.554 -0.015 0.000 2.903 190 T HA 0.344 4.694 4.350 -0.000 0.000 0.299 190 T C -2.033 172.588 174.700 -0.131 0.000 1.093 190 T CA -1.168 60.885 62.100 -0.079 0.000 1.002 190 T CB 1.741 70.579 68.868 -0.051 0.000 1.127 190 T HN 0.334 nan 8.240 nan 0.000 0.488 191 P HA 0.044 nan 4.420 nan 0.000 0.234 191 P C 0.307 177.530 177.300 -0.128 0.000 1.167 191 P CA 0.819 63.719 63.100 -0.333 0.000 0.763 191 P CB 0.017 31.374 31.700 -0.572 0.000 0.835 192 F N -0.305 119.703 119.950 0.097 0.000 2.661 192 F HA 0.540 5.067 4.527 -0.000 0.000 0.306 192 F C 1.533 177.427 175.800 0.156 0.000 1.094 192 F CA -0.351 57.778 58.000 0.215 0.000 1.254 192 F CB 0.062 39.141 39.000 0.131 0.000 1.040 192 F HN -0.014 nan 8.300 nan 0.000 0.562 193 G N -0.256 108.667 108.800 0.205 0.000 2.354 193 G HA2 0.173 4.133 3.960 -0.000 0.000 0.582 193 G HA3 0.173 4.133 3.960 -0.000 0.000 0.582 193 G C -1.659 173.265 174.900 0.040 0.000 1.316 193 G CA -1.114 44.044 45.100 0.097 0.000 0.995 193 G HN -0.102 nan 8.290 nan 0.000 0.573 194 V N -0.311 119.609 119.914 0.011 0.000 2.607 194 V HA 0.591 4.711 4.120 -0.000 0.000 0.289 194 V C 0.471 176.542 176.094 -0.038 0.000 1.053 194 V CA -0.484 61.813 62.300 -0.005 0.000 0.996 194 V CB 1.406 33.228 31.823 -0.000 0.000 0.995 194 V HN 0.900 nan 8.190 nan 0.000 0.476 195 V N 4.085 123.957 119.914 -0.071 0.000 2.483 195 V HA 0.505 4.625 4.120 -0.000 0.000 0.297 195 V C 0.268 176.176 176.094 -0.311 0.000 1.027 195 V CA -0.440 61.741 62.300 -0.198 0.000 0.855 195 V CB 1.877 33.547 31.823 -0.256 0.000 0.995 195 V HN 1.062 nan 8.190 nan 0.000 0.424 196 T N 0.992 115.373 114.554 -0.288 0.000 2.910 196 T HA 0.801 5.151 4.350 -0.000 0.000 0.279 196 T C -0.788 173.582 174.700 -0.549 0.000 0.989 196 T CA -0.554 61.403 62.100 -0.238 0.000 0.968 196 T CB 1.514 70.368 68.868 -0.023 0.000 1.135 196 T HN 0.169 nan 8.240 nan 0.000 0.562 197 F N 0.134 120.142 119.950 0.096 0.000 2.499 197 F HA 0.506 5.033 4.527 -0.000 0.000 0.333 197 F C -0.311 175.540 175.800 0.085 0.000 1.138 197 F CA -1.064 57.002 58.000 0.110 0.000 0.945 197 F CB 1.590 40.632 39.000 0.071 0.000 1.181 197 F HN 0.334 nan 8.300 nan 0.000 0.435 198 L N 3.843 125.192 121.223 0.210 0.000 2.257 198 L HA 0.390 4.730 4.340 -0.000 0.000 0.290 198 L C -0.176 176.790 176.870 0.161 0.000 1.044 198 L CA -0.439 54.449 54.840 0.079 0.000 0.810 198 L CB 1.506 43.467 42.059 -0.164 0.000 1.193 198 L HN 0.643 nan 8.230 nan 0.000 0.425 199 Q N 3.822 123.713 119.800 0.151 0.000 2.256 199 Q HA 0.449 4.789 4.340 -0.000 0.000 0.254 199 Q C -0.706 175.400 176.000 0.177 0.000 0.916 199 Q CA -0.614 55.305 55.803 0.195 0.000 0.932 199 Q CB 1.495 30.339 28.738 0.177 0.000 1.207 199 Q HN 0.549 nan 8.270 nan 0.000 0.426 200 I N 3.467 124.184 120.570 0.245 0.000 2.519 200 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 200 I C -0.636 175.675 176.117 0.322 0.000 1.047 200 I CA -0.625 60.811 61.300 0.226 0.000 1.381 200 I CB 1.355 39.442 38.000 0.145 0.000 1.417 200 I HN 0.364 nan 8.210 nan 0.000 0.540 201 V N 5.139 125.187 119.914 0.224 0.000 2.482 201 V HA 0.418 4.538 4.120 -0.000 0.000 0.295 201 V C 0.526 176.742 176.094 0.202 0.000 1.026 201 V CA -0.732 61.692 62.300 0.206 0.000 0.856 201 V CB 1.370 33.266 31.823 0.121 0.000 1.001 201 V HN 0.911 nan 8.190 nan 0.000 0.424 202 G N 3.106 112.065 108.800 0.265 0.000 2.483 202 G HA2 0.584 4.544 3.960 -0.000 0.000 0.248 202 G HA3 0.584 4.544 3.960 -0.000 0.000 0.248 202 G C -0.334 174.653 174.900 0.144 0.000 1.248 202 G CA 0.194 45.417 45.100 0.206 0.000 0.838 202 G HN 1.279 nan 8.290 nan 0.000 0.566 203 V N -1.336 118.659 119.914 0.135 0.000 3.188 203 V HA 0.675 4.795 4.120 -0.000 0.000 0.305 203 V C 0.007 176.175 176.094 0.125 0.000 1.232 203 V CA -1.361 61.002 62.300 0.105 0.000 1.043 203 V CB 1.040 32.915 31.823 0.087 0.000 1.068 203 V HN 0.867 nan 8.190 nan 0.000 0.439 204 C N 1.883 121.231 119.300 0.082 0.000 2.520 204 C HA 0.497 4.957 4.460 -0.000 0.000 0.376 204 C C 2.583 177.595 174.990 0.036 0.000 1.268 204 C CA 0.565 59.633 59.018 0.083 0.000 2.414 204 C CB 1.064 28.837 27.740 0.054 0.000 2.521 204 C HN 1.212 nan 8.230 nan 0.000 0.618 205 T N -0.334 114.221 114.554 0.001 0.000 2.720 205 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 205 T C 1.118 175.564 174.700 -0.423 0.000 1.037 205 T CA 1.981 63.884 62.100 -0.328 0.000 1.144 205 T CB -0.373 68.346 68.868 -0.248 0.000 0.864 205 T HN 0.766 nan 8.240 nan 0.000 0.444 206 E N 1.475 121.609 120.200 -0.110 0.000 2.110 206 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 206 E C 2.308 179.008 176.600 0.166 0.000 0.988 206 E CA 1.392 57.829 56.400 0.062 0.000 0.804 206 E CB -0.259 29.556 29.700 0.192 0.000 0.745 206 E HN 0.735 nan 8.360 nan 0.000 0.458 207 E N -0.123 120.150 120.200 0.122 0.000 2.152 207 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 207 E C 1.943 178.577 176.600 0.056 0.000 0.983 207 E CA 0.446 56.937 56.400 0.151 0.000 0.818 207 E CB -0.030 29.695 29.700 0.041 0.000 0.758 207 E HN 0.132 nan 8.360 nan 0.000 0.467 208 L N 0.850 122.014 121.223 -0.098 0.000 2.017 208 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 208 L C 2.072 178.870 176.870 -0.119 0.000 1.073 208 L CA 1.856 56.589 54.840 -0.179 0.000 0.745 208 L CB -0.382 41.410 42.059 -0.446 0.000 0.894 208 L HN 0.123 nan 8.230 nan 0.000 0.432 209 H N -1.036 117.973 119.070 -0.101 0.000 2.352 209 H HA -0.128 4.428 4.556 -0.000 0.000 0.299 209 H C 2.575 177.889 175.328 -0.023 0.000 1.097 209 H CA 1.473 57.475 56.048 -0.077 0.000 1.311 209 H CB -0.741 28.990 29.762 -0.051 0.000 1.377 209 H HN 0.431 nan 8.280 nan 0.000 0.504 210 S N -0.019 115.794 115.700 0.188 0.000 2.370 210 S HA -0.151 4.319 4.470 -0.000 0.000 0.226 210 S C 2.352 177.074 174.600 0.203 0.000 1.033 210 S CA 1.066 59.395 58.200 0.216 0.000 1.011 210 S CB -0.265 63.177 63.200 0.404 0.000 0.852 210 S HN 0.550 nan 8.310 nan 0.000 0.457 211 A N 0.450 123.331 122.820 0.101 0.000 1.969 211 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 211 A C 2.054 179.600 177.584 -0.063 0.000 1.169 211 A CA 1.366 53.409 52.037 0.010 0.000 0.635 211 A CB -0.492 18.471 19.000 -0.062 0.000 0.810 211 A HN 0.677 nan 8.150 nan 0.000 0.445 212 Q N -0.864 118.863 119.800 -0.122 0.000 2.137 212 Q HA -0.153 4.187 4.340 -0.000 0.000 0.198 212 Q C 2.241 178.254 176.000 0.020 0.000 0.960 212 Q CA 1.445 57.174 55.803 -0.124 0.000 0.847 212 Q CB -0.148 28.512 28.738 -0.131 0.000 0.915 212 Q HN 0.762 nan 8.270 nan 0.000 0.448 213 Q N -0.838 119.002 119.800 0.065 0.000 2.079 213 Q HA -0.159 4.181 4.340 -0.000 0.000 0.200 213 Q C 1.058 177.172 176.000 0.189 0.000 0.974 213 Q CA 1.292 57.149 55.803 0.091 0.000 0.840 213 Q CB 0.007 28.783 28.738 0.064 0.000 0.898 213 Q HN 0.355 nan 8.270 nan 0.000 0.430 214 W N 1.246 122.546 121.300 -0.000 0.000 4.170 214 W HA 0.170 4.830 4.660 -0.000 0.000 0.499 214 W C -0.660 175.871 176.519 0.020 0.000 3.125 214 W CA 0.830 58.184 57.345 0.014 0.000 1.311 214 W CB -0.213 29.265 29.460 0.029 0.000 2.212 214 W HN 0.111 nan 8.180 nan 0.000 0.427 215 N N -1.681 116.912 118.700 -0.177 0.000 2.745 215 N HA 0.355 5.095 4.740 -0.000 0.000 0.256 215 N C 0.301 175.615 175.510 -0.326 0.000 1.268 215 N CA -0.055 52.833 53.050 -0.270 0.000 0.887 215 N CB 0.869 39.167 38.487 -0.316 0.000 1.575 215 N HN 0.246 nan 8.380 nan 0.000 0.496 216 G N 0.016 108.727 108.800 -0.150 0.000 2.491 216 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.218 216 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.218 216 G C 0.916 175.706 174.900 -0.184 0.000 1.180 216 G CA 0.938 45.977 45.100 -0.103 0.000 0.774 216 G HN 0.582 nan 8.290 nan 0.000 0.562 217 Q N 0.542 120.210 119.800 -0.220 0.000 2.152 217 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 217 Q C 2.745 178.549 176.000 -0.326 0.000 0.985 217 Q CA 1.597 57.270 55.803 -0.217 0.000 0.863 217 Q CB -1.127 27.498 28.738 -0.188 0.000 0.904 217 Q HN 0.474 nan 8.270 nan 0.000 0.422 218 G N 0.972 109.370 108.800 -0.670 0.000 2.421 218 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 218 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 218 G C 1.438 176.104 174.900 -0.390 0.000 1.171 218 G CA 0.519 45.006 45.100 -1.022 0.000 0.775 218 G HN 0.249 nan 8.290 nan 0.000 0.543 219 I N 0.929 121.353 120.570 -0.243 0.000 2.361 219 I HA -0.040 4.130 4.170 -0.000 0.000 0.251 219 I C 2.785 178.887 176.117 -0.024 0.000 1.133 219 I CA 0.655 61.953 61.300 -0.002 0.000 1.413 219 I CB -1.044 36.979 38.000 0.038 0.000 1.073 219 I HN 0.163 nan 8.210 nan 0.000 0.424 220 L N 0.359 121.545 121.223 -0.062 0.000 2.046 220 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 220 L C 2.523 179.383 176.870 -0.018 0.000 1.077 220 L CA 1.354 56.175 54.840 -0.031 0.000 0.747 220 L CB -0.483 41.555 42.059 -0.036 0.000 0.896 220 L HN 0.250 nan 8.230 nan 0.000 0.432 221 E N 0.163 120.345 120.200 -0.030 0.000 2.038 221 E HA -0.242 4.108 4.350 -0.000 0.000 0.195 221 E C 2.315 178.934 176.600 0.032 0.000 1.000 221 E CA 1.284 57.688 56.400 0.007 0.000 0.803 221 E CB -0.205 29.507 29.700 0.021 0.000 0.750 221 E HN 0.409 nan 8.360 nan 0.000 0.448 222 L N 0.653 121.910 121.223 0.056 0.000 2.012 222 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 222 L C 2.590 179.460 176.870 0.000 0.000 1.073 222 L CA 1.097 55.970 54.840 0.055 0.000 0.748 222 L CB -0.632 41.478 42.059 0.085 0.000 0.891 222 L HN 0.203 nan 8.230 nan 0.000 0.431 223 L N -0.523 120.690 121.223 -0.016 0.000 2.129 223 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 223 L C 2.838 179.699 176.870 -0.016 0.000 1.087 223 L CA 1.227 56.049 54.840 -0.029 0.000 0.757 223 L CB -0.500 41.548 42.059 -0.018 0.000 0.896 223 L HN 0.243 nan 8.230 nan 0.000 0.434 224 R N -0.546 119.954 120.500 -0.001 0.000 2.115 224 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 224 R C 2.243 178.538 176.300 -0.008 0.000 1.111 224 R CA 1.731 57.832 56.100 0.002 0.000 0.976 224 R CB -0.499 29.812 30.300 0.018 0.000 0.870 224 R HN 0.495 nan 8.270 nan 0.000 0.445 225 T N -2.452 112.100 114.554 -0.003 0.000 3.113 225 T HA 0.078 4.428 4.350 -0.000 0.000 0.256 225 T C 0.734 175.424 174.700 -0.016 0.000 1.131 225 T CA 0.148 62.246 62.100 -0.003 0.000 1.074 225 T CB 0.260 69.136 68.868 0.015 0.000 0.944 225 T HN -0.139 nan 8.240 nan 0.000 0.516 226 V N 3.990 123.888 119.914 -0.027 0.000 2.250 226 V HA 0.286 4.406 4.120 -0.000 0.000 0.268 226 V C -1.314 174.754 176.094 -0.042 0.000 1.043 226 V CA -1.947 60.331 62.300 -0.036 0.000 0.814 226 V CB 1.206 32.999 31.823 -0.050 0.000 1.072 226 V HN 0.131 nan 8.190 nan 0.000 0.451 227 P HA -0.277 nan 4.420 nan 0.000 0.219 227 P C 1.713 178.980 177.300 -0.055 0.000 1.161 227 P CA 2.003 65.067 63.100 -0.061 0.000 0.909 227 P CB 0.217 31.877 31.700 -0.067 0.000 0.793 228 I N -3.574 116.970 120.570 -0.043 0.000 2.756 228 I HA -0.001 4.169 4.170 -0.000 0.000 0.262 228 I C 1.935 178.037 176.117 -0.025 0.000 1.225 228 I CA 1.666 62.947 61.300 -0.032 0.000 1.472 228 I CB -0.696 37.291 38.000 -0.023 0.000 1.094 228 I HN -0.179 nan 8.210 nan 0.000 0.454 229 A N 0.327 123.128 122.820 -0.032 0.000 2.303 229 A HA 0.612 4.932 4.320 -0.000 0.000 0.217 229 A C 1.706 179.277 177.584 -0.022 0.000 1.205 229 A CA 0.552 52.573 52.037 -0.027 0.000 0.875 229 A CB 0.043 19.015 19.000 -0.048 0.000 0.910 229 A HN 0.596 nan 8.150 nan 0.000 0.501 230 G N -2.186 106.595 108.800 -0.032 0.000 4.197 230 G HA2 0.468 4.428 3.960 -0.000 0.000 0.197 230 G HA3 0.468 4.428 3.960 -0.000 0.000 0.197 230 G C 1.062 175.935 174.900 -0.044 0.000 1.033 230 G CA 0.920 46.002 45.100 -0.030 0.000 0.876 230 G HN 1.945 nan 8.290 nan 0.000 0.314 231 G N 0.775 109.549 108.800 -0.045 0.000 2.796 231 G HA2 0.036 3.996 3.960 -0.000 0.000 0.226 231 G HA3 0.036 3.996 3.960 -0.000 0.000 0.226 231 G C -1.036 173.846 174.900 -0.030 0.000 1.381 231 G CA 0.299 45.361 45.100 -0.064 0.000 0.867 231 G HN 0.554 nan 8.290 nan 0.000 0.552 232 P HA -0.073 nan 4.420 nan 0.000 0.216 232 P C 1.100 178.539 177.300 0.231 0.000 1.150 232 P CA 2.302 65.418 63.100 0.028 0.000 0.843 232 P CB 0.015 31.662 31.700 -0.088 0.000 0.787 233 W N -1.429 119.812 121.300 -0.099 0.000 3.316 233 W HA 0.373 5.033 4.660 -0.000 0.000 0.327 233 W C 0.197 176.638 176.519 -0.130 0.000 1.232 233 W CA -0.630 56.644 57.345 -0.119 0.000 1.805 233 W CB -1.138 28.221 29.460 -0.170 0.000 1.090 233 W HN -0.178 nan 8.180 nan 0.000 0.654 234 L N 0.723 122.000 121.223 0.090 0.000 3.823 234 L HA -0.274 4.066 4.340 -0.000 0.000 0.525 234 L C -0.054 176.802 176.870 -0.025 0.000 1.247 234 L CA 0.290 55.146 54.840 0.027 0.000 0.776 234 L CB -1.825 40.261 42.059 0.045 0.000 1.443 234 L HN -0.116 nan 8.230 nan 0.000 0.831 235 I N -0.158 120.360 120.570 -0.087 0.000 2.472 235 I HA 0.194 4.364 4.170 -0.000 0.000 0.290 235 I C 1.080 177.136 176.117 -0.102 0.000 1.016 235 I CA 0.048 61.244 61.300 -0.172 0.000 1.348 235 I CB 1.347 39.182 38.000 -0.275 0.000 1.417 235 I HN 0.120 nan 8.210 nan 0.000 0.521 236 T N 3.898 118.372 114.554 -0.132 0.000 2.799 236 T HA 0.169 4.519 4.350 -0.000 0.000 0.286 236 T C -0.450 174.279 174.700 0.048 0.000 0.973 236 T CA -0.299 61.796 62.100 -0.008 0.000 1.035 236 T CB 0.854 69.771 68.868 0.083 0.000 0.932 236 T HN 0.454 nan 8.240 nan 0.000 0.469 237 D N 3.488 123.939 120.400 0.085 0.000 2.461 237 D HA 0.221 4.861 4.640 -0.000 0.000 0.240 237 D C 1.029 177.409 176.300 0.134 0.000 1.094 237 D CA -0.677 53.386 54.000 0.104 0.000 0.868 237 D CB 0.751 41.586 40.800 0.058 0.000 1.062 237 D HN 0.178 nan 8.370 nan 0.000 0.530 238 M N 2.395 122.112 119.600 0.194 0.000 2.539 238 M HA -0.039 4.441 4.480 -0.000 0.000 0.261 238 M C 1.300 177.658 176.300 0.097 0.000 1.069 238 M CA 0.755 56.153 55.300 0.164 0.000 1.081 238 M CB -0.371 32.348 32.600 0.198 0.000 1.412 238 M HN 0.319 nan 8.290 nan 0.000 0.482 239 R N -0.255 120.301 120.500 0.094 0.000 2.280 239 R HA 0.159 4.499 4.340 -0.000 0.000 0.195 239 R C 0.566 176.895 176.300 0.049 0.000 0.935 239 R CA -0.092 56.047 56.100 0.065 0.000 1.033 239 R CB -0.307 30.034 30.300 0.067 0.000 0.964 239 R HN 0.363 nan 8.270 nan 0.000 0.489 240 R N 0.608 121.138 120.500 0.051 0.000 2.481 240 R HA -0.083 4.257 4.340 -0.000 0.000 0.291 240 R C 0.997 177.316 176.300 0.031 0.000 0.934 240 R CA 0.698 56.820 56.100 0.036 0.000 1.116 240 R CB 0.229 30.549 30.300 0.034 0.000 0.895 240 R HN 0.227 nan 8.270 nan 0.000 0.410 241 G N 3.172 111.987 108.800 0.025 0.000 3.020 241 G HA2 0.018 3.978 3.960 -0.000 0.000 0.217 241 G HA3 0.018 3.978 3.960 -0.000 0.000 0.217 241 G C -0.208 174.707 174.900 0.024 0.000 1.144 241 G CA -0.045 45.069 45.100 0.024 0.000 0.760 241 G HN 0.565 nan 8.290 nan 0.000 0.548 242 E N 0.418 120.629 120.200 0.020 0.000 2.256 242 E HA 0.445 4.795 4.350 -0.000 0.000 0.267 242 E C -0.222 176.385 176.600 0.011 0.000 0.892 242 E CA -0.697 55.715 56.400 0.020 0.000 0.775 242 E CB 1.847 31.555 29.700 0.015 0.000 1.207 242 E HN 0.122 nan 8.360 nan 0.000 0.420 243 T N -1.145 113.424 114.554 0.025 0.000 2.828 243 T HA 0.167 4.517 4.350 -0.000 0.000 0.290 243 T C 1.559 176.210 174.700 -0.082 0.000 1.019 243 T CA -0.545 61.553 62.100 -0.004 0.000 1.031 243 T CB 0.400 69.327 68.868 0.098 0.000 1.001 243 T HN 0.613 nan 8.240 nan 0.000 0.531 244 I N -1.413 119.002 120.570 -0.259 0.000 2.454 244 I HA 0.011 4.181 4.170 -0.000 0.000 0.254 244 I C 1.901 177.859 176.117 -0.265 0.000 1.156 244 I CA 1.188 62.302 61.300 -0.309 0.000 1.433 244 I CB -0.752 36.977 38.000 -0.452 0.000 1.082 244 I HN 0.564 nan 8.210 nan 0.000 0.432 245 F N 2.014 121.986 119.950 0.037 0.000 2.206 245 F HA -0.044 4.483 4.527 -0.000 0.000 0.298 245 F C 2.551 178.364 175.800 0.021 0.000 1.090 245 F CA 1.104 59.125 58.000 0.035 0.000 1.323 245 F CB -0.370 38.653 39.000 0.038 0.000 1.028 245 F HN 0.044 nan 8.300 nan 0.000 0.492 246 E N 0.534 120.835 120.200 0.168 0.000 2.208 246 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 246 E C 2.172 178.800 176.600 0.048 0.000 0.988 246 E CA 0.884 57.342 56.400 0.097 0.000 0.828 246 E CB -0.118 29.627 29.700 0.076 0.000 0.763 246 E HN 0.488 nan 8.360 nan 0.000 0.478 247 I N 0.920 121.505 120.570 0.025 0.000 2.286 247 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 247 I C 0.727 176.843 176.117 -0.001 0.000 1.104 247 I CA 0.818 62.118 61.300 0.001 0.000 1.397 247 I CB 0.238 38.225 38.000 -0.021 0.000 1.072 247 I HN 0.005 nan 8.210 nan 0.000 0.417 248 D N 0.555 120.966 120.400 0.018 0.000 2.381 248 D HA 0.128 4.768 4.640 -0.000 0.000 0.245 248 D C -1.951 174.398 176.300 0.083 0.000 1.297 248 D CA -1.885 52.124 54.000 0.015 0.000 0.931 248 D CB 1.020 41.833 40.800 0.021 0.000 1.334 248 D HN -0.130 nan 8.370 nan 0.000 0.535 249 P HA -0.181 nan 4.420 nan 0.000 0.227 249 P C 0.758 178.188 177.300 0.217 0.000 1.145 249 P CA 1.061 64.238 63.100 0.128 0.000 0.769 249 P CB -0.040 31.688 31.700 0.046 0.000 0.769 250 H N -0.925 118.197 119.070 0.086 0.000 2.512 250 H HA 0.132 4.688 4.556 -0.000 0.000 0.279 250 H C 2.090 177.472 175.328 0.091 0.000 0.999 250 H CA 0.010 56.097 56.048 0.065 0.000 1.283 250 H CB -0.055 29.733 29.762 0.043 0.000 1.421 250 H HN 0.095 nan 8.280 nan 0.000 0.554 251 L N 0.626 122.017 121.223 0.280 0.000 2.191 251 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 251 L C 2.589 179.633 176.870 0.290 0.000 1.103 251 L CA 0.788 55.788 54.840 0.266 0.000 0.769 251 L CB -0.239 41.974 42.059 0.257 0.000 0.908 251 L HN 0.265 nan 8.230 nan 0.000 0.438 252 Q N 0.917 120.879 119.800 0.270 0.000 2.152 252 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 252 Q C 1.895 177.874 176.000 -0.036 0.000 0.985 252 Q CA 1.815 57.636 55.803 0.030 0.000 0.863 252 Q CB -0.091 28.599 28.738 -0.079 0.000 0.904 252 Q HN 0.492 nan 8.270 nan 0.000 0.422 253 E N -0.382 119.812 120.200 -0.011 0.000 2.058 253 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 253 E C 2.160 178.689 176.600 -0.118 0.000 0.997 253 E CA 1.181 57.535 56.400 -0.076 0.000 0.801 253 E CB -0.214 29.431 29.700 -0.092 0.000 0.746 253 E HN 0.289 nan 8.360 nan 0.000 0.450 254 R N 0.541 120.997 120.500 -0.073 0.000 2.096 254 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 254 R C 2.332 178.396 176.300 -0.393 0.000 1.127 254 R CA 0.932 56.954 56.100 -0.131 0.000 0.968 254 R CB -0.062 30.247 30.300 0.016 0.000 0.861 254 R HN 0.044 nan 8.270 nan 0.000 0.440 255 V N 1.260 120.998 119.914 -0.293 0.000 2.261 255 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 255 V C 1.736 177.457 176.094 -0.622 0.000 1.047 255 V CA 1.988 63.977 62.300 -0.518 0.000 1.015 255 V CB -0.456 31.332 31.823 -0.057 0.000 0.642 255 V HN 0.342 nan 8.190 nan 0.000 0.446 256 D N 0.110 120.301 120.400 -0.348 0.000 2.108 256 D HA -0.237 4.403 4.640 -0.000 0.000 0.190 256 D C 2.150 178.260 176.300 -0.316 0.000 0.995 256 D CA 1.913 55.743 54.000 -0.282 0.000 0.834 256 D CB -0.347 40.343 40.800 -0.183 0.000 0.967 256 D HN 0.418 nan 8.370 nan 0.000 0.446 257 K N 0.610 120.839 120.400 -0.284 0.000 2.074 257 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 257 K C 2.118 178.526 176.600 -0.321 0.000 1.048 257 K CA 1.774 57.920 56.287 -0.235 0.000 0.926 257 K CB -0.454 31.942 32.500 -0.174 0.000 0.713 257 K HN 0.137 nan 8.250 nan 0.000 0.444 258 G N 1.618 110.050 108.800 -0.614 0.000 2.480 258 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 258 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 258 G C 1.535 176.062 174.900 -0.622 0.000 1.200 258 G CA 1.238 45.811 45.100 -0.878 0.000 0.782 258 G HN 0.308 nan 8.290 nan 0.000 0.554 259 I N 0.520 120.681 120.570 -0.681 0.000 2.163 259 I HA -0.180 3.990 4.170 -0.000 0.000 0.243 259 I C 2.655 178.697 176.117 -0.124 0.000 1.085 259 I CA 1.619 62.765 61.300 -0.255 0.000 1.347 259 I CB -0.321 37.566 38.000 -0.189 0.000 1.044 259 I HN 0.377 nan 8.210 nan 0.000 0.408 260 E N 0.935 121.042 120.200 -0.154 0.000 2.007 260 E HA -0.258 4.092 4.350 -0.000 0.000 0.203 260 E C 1.198 177.767 176.600 -0.053 0.000 1.020 260 E CA 2.031 58.376 56.400 -0.091 0.000 0.845 260 E CB -0.134 29.505 29.700 -0.102 0.000 0.779 260 E HN 0.446 nan 8.360 nan 0.000 0.466 261 T N 0.079 114.599 114.554 -0.057 0.000 4.475 261 T HA 0.160 4.510 4.350 -0.000 0.000 0.254 261 T C -0.330 174.389 174.700 0.032 0.000 1.160 261 T CA -0.182 61.910 62.100 -0.012 0.000 1.091 261 T CB 0.062 68.923 68.868 -0.011 0.000 1.377 261 T HN 0.175 nan 8.240 nan 0.000 1.057 262 D N 0.000 120.426 120.400 0.043 0.000 6.856 262 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 262 D CA 0.000 54.058 54.000 0.097 0.000 0.868 262 D CB 0.000 40.916 40.800 0.193 0.000 0.688 262 D HN 0.000 nan 8.370 nan 0.000 0.683