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 3iik_1_A DATA FIRST_RESID -2 DATA SEQUENCE PEFMLLPNIL LTGTPGVGKT TLGKELASKS GLKYINVGDL AREEQLYDGY DATA SEQUENCE DEEYDCPILD EDRVVDELDN QMREGGVIVD YHGCDFFPER WFHIVFVLRT DATA SEQUENCE DTNVLYERLE TRGYNEKKLT DNIQCEIFQV LYEEATASYK EEIVHQLPSN DATA SEQUENCE KPEELENNVD QILKWIEQWI KDHNS 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.235 177.300 -0.109 0.000 1.155 -2 P CA 0.000 63.062 63.100 -0.063 0.000 0.800 -2 P CB 0.000 31.664 31.700 -0.060 0.000 0.726 -1 E N 1.179 121.250 120.200 -0.215 0.000 2.529 -1 E HA 0.173 4.521 4.350 -0.002 0.000 0.259 -1 E C 0.073 176.458 176.600 -0.360 0.000 0.966 -1 E CA 0.596 56.698 56.400 -0.497 0.000 0.937 -1 E CB -0.453 28.789 29.700 -0.764 0.000 0.923 -1 E HN 0.231 nan 8.360 nan 0.000 0.468 0 F N 0.932 120.889 119.950 0.012 0.000 3.057 0 F HA -0.283 4.243 4.527 -0.002 0.000 0.287 0 F C 0.113 175.925 175.800 0.021 0.000 0.834 0 F CA -0.235 57.774 58.000 0.015 0.000 1.147 0 F CB -1.182 37.824 39.000 0.010 0.000 1.245 0 F HN 0.357 nan 8.300 nan 0.000 0.509 1 M N 0.971 120.645 119.600 0.124 0.000 2.268 1 M HA 0.409 4.887 4.480 -0.002 0.000 0.344 1 M C -0.071 176.299 176.300 0.117 0.000 1.106 1 M CA -0.877 54.487 55.300 0.106 0.000 1.010 1 M CB 1.339 33.983 32.600 0.072 0.000 1.649 1 M HN -0.013 nan 8.290 nan 0.000 0.443 2 L N 4.337 125.646 121.223 0.143 0.000 2.410 2 L HA 0.300 4.639 4.340 -0.002 0.000 0.273 2 L C -0.500 176.545 176.870 0.293 0.000 1.144 2 L CA 0.683 55.642 54.840 0.199 0.000 0.863 2 L CB 0.017 42.196 42.059 0.201 0.000 1.140 2 L HN 0.533 nan 8.230 nan 0.000 0.463 3 L N 6.229 127.560 121.223 0.179 0.000 2.354 3 L HA 0.641 4.980 4.340 -0.002 0.000 0.269 3 L C -2.227 174.404 176.870 -0.400 0.000 1.005 3 L CA -1.905 52.943 54.840 0.014 0.000 0.819 3 L CB 2.147 44.194 42.059 -0.021 0.000 1.311 3 L HN 0.447 nan 8.230 nan 0.000 0.423 4 P HA 0.217 nan 4.420 nan 0.000 0.278 4 P C -1.488 175.637 177.300 -0.293 0.000 1.258 4 P CA -0.603 61.734 63.100 -1.272 0.000 0.811 4 P CB 0.857 31.675 31.700 -1.469 0.000 1.063 5 N N 0.930 119.716 118.700 0.144 0.000 2.405 5 N HA 0.496 5.235 4.740 -0.002 0.000 0.299 5 N C -0.404 175.248 175.510 0.236 0.000 1.075 5 N CA -0.391 52.743 53.050 0.140 0.000 0.884 5 N CB 1.231 39.723 38.487 0.009 0.000 1.194 5 N HN 0.348 nan 8.380 nan 0.000 0.491 6 I N 1.528 122.213 120.570 0.190 0.000 2.498 6 I HA 0.282 4.451 4.170 -0.002 0.000 0.290 6 I C -0.802 175.232 176.117 -0.139 0.000 1.032 6 I CA -0.944 60.375 61.300 0.032 0.000 1.073 6 I CB 2.180 40.214 38.000 0.055 0.000 1.251 6 I HN 0.175 nan 8.210 nan 0.000 0.426 7 L N 7.652 128.505 121.223 -0.616 0.000 2.282 7 L HA 0.553 4.891 4.340 -0.002 0.000 0.288 7 L C -1.134 175.523 176.870 -0.354 0.000 1.033 7 L CA -0.086 54.206 54.840 -0.914 0.000 0.807 7 L CB 1.004 42.002 42.059 -1.768 0.000 1.209 7 L HN 0.428 nan 8.230 nan 0.000 0.423 8 L N 5.486 126.612 121.223 -0.162 0.000 2.280 8 L HA 0.565 4.904 4.340 -0.002 0.000 0.287 8 L C 0.152 177.025 176.870 0.005 0.000 1.023 8 L CA -0.211 54.626 54.840 -0.005 0.000 0.819 8 L CB 1.414 43.510 42.059 0.062 0.000 1.212 8 L HN 0.675 nan 8.230 nan 0.000 0.420 9 T N 1.570 116.133 114.554 0.015 0.000 2.831 9 T HA 0.933 5.281 4.350 -0.002 0.000 0.287 9 T C -0.431 174.307 174.700 0.064 0.000 1.070 9 T CA 0.094 62.223 62.100 0.048 0.000 1.010 9 T CB 2.085 70.980 68.868 0.044 0.000 1.264 9 T HN 0.934 nan 8.240 nan 0.000 0.532 10 G N 0.715 109.557 108.800 0.070 0.000 2.362 10 G HA2 0.197 4.156 3.960 -0.002 0.000 0.656 10 G HA3 0.197 4.156 3.960 -0.002 0.000 0.656 10 G C -0.560 174.371 174.900 0.052 0.000 1.376 10 G CA -0.380 44.759 45.100 0.064 0.000 0.971 10 G HN 0.844 nan 8.290 nan 0.000 0.636 11 T N 2.844 117.414 114.554 0.026 0.000 2.946 11 T HA 0.388 4.737 4.350 -0.002 0.000 0.311 11 T C -2.041 172.642 174.700 -0.029 0.000 1.063 11 T CA 0.265 62.356 62.100 -0.014 0.000 1.139 11 T CB 0.657 69.505 68.868 -0.033 0.000 0.994 11 T HN 0.450 nan 8.240 nan 0.000 0.547 12 P HA 0.177 nan 4.420 nan 0.000 0.264 12 P C 1.052 178.295 177.300 -0.095 0.000 1.183 12 P CA 1.009 64.063 63.100 -0.078 0.000 0.763 12 P CB 0.185 31.808 31.700 -0.129 0.000 0.807 13 G N 1.573 110.324 108.800 -0.083 0.000 2.213 13 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.226 13 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.226 13 G C 0.822 175.678 174.900 -0.074 0.000 0.992 13 G CA 0.213 45.242 45.100 -0.120 0.000 0.632 13 G HN 0.534 nan 8.290 nan 0.000 0.511 14 V N -1.354 118.535 119.914 -0.042 0.000 2.970 14 V HA 0.493 4.612 4.120 -0.002 0.000 0.260 14 V C 1.939 178.018 176.094 -0.025 0.000 1.100 14 V CA 1.933 64.215 62.300 -0.030 0.000 1.122 14 V CB -0.305 31.511 31.823 -0.013 0.000 0.721 14 V HN 2.326 nan 8.190 nan 0.000 0.483 15 G N 0.023 108.813 108.800 -0.018 0.000 2.148 15 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.157 15 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.157 15 G C 0.534 175.429 174.900 -0.008 0.000 1.012 15 G CA 0.243 45.330 45.100 -0.021 0.000 0.677 15 G HN 0.479 nan 8.290 nan 0.000 0.506 16 K N -0.193 120.223 120.400 0.027 0.000 2.032 16 K HA -0.073 4.245 4.320 -0.002 0.000 0.209 16 K C 2.524 179.168 176.600 0.073 0.000 1.048 16 K CA 1.910 58.233 56.287 0.061 0.000 0.927 16 K CB -0.272 32.293 32.500 0.108 0.000 0.712 16 K HN 0.327 nan 8.250 nan 0.000 0.441 17 T N 0.688 115.290 114.554 0.079 0.000 2.737 17 T HA -0.103 4.246 4.350 -0.002 0.000 0.265 17 T C 1.983 176.607 174.700 -0.127 0.000 1.038 17 T CA 1.699 63.831 62.100 0.053 0.000 1.144 17 T CB -0.349 68.586 68.868 0.113 0.000 0.866 17 T HN 0.263 nan 8.240 nan 0.000 0.434 18 T N 2.561 117.067 114.554 -0.081 0.000 2.684 18 T HA -0.071 4.278 4.350 -0.002 0.000 0.267 18 T C 1.897 176.515 174.700 -0.136 0.000 1.036 18 T CA 1.011 63.046 62.100 -0.108 0.000 1.148 18 T CB -0.476 68.350 68.868 -0.070 0.000 0.863 18 T HN 0.119 nan 8.240 nan 0.000 0.436 19 L N 1.404 122.563 121.223 -0.106 0.000 2.027 19 L HA 0.141 4.480 4.340 -0.002 0.000 0.206 19 L C 2.605 179.395 176.870 -0.133 0.000 1.074 19 L CA 2.150 56.925 54.840 -0.109 0.000 0.745 19 L CB -1.269 40.735 42.059 -0.091 0.000 0.898 19 L HN 0.275 nan 8.230 nan 0.000 0.433 20 G N -0.771 107.948 108.800 -0.134 0.000 2.440 20 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.218 20 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.218 20 G C 1.700 176.343 174.900 -0.428 0.000 1.154 20 G CA 0.908 45.932 45.100 -0.127 0.000 0.767 20 G HN 0.422 nan 8.290 nan 0.000 0.552 21 K N 0.004 119.980 120.400 -0.707 0.000 2.057 21 K HA -0.037 4.282 4.320 -0.002 0.000 0.206 21 K C 2.368 178.819 176.600 -0.248 0.000 1.050 21 K CA 1.186 57.131 56.287 -0.570 0.000 0.935 21 K CB -0.116 32.091 32.500 -0.489 0.000 0.715 21 K HN 0.426 nan 8.250 nan 0.000 0.439 22 E N 1.094 121.181 120.200 -0.190 0.000 2.072 22 E HA -0.156 4.193 4.350 -0.002 0.000 0.191 22 E C 1.995 178.545 176.600 -0.083 0.000 0.985 22 E CA 0.707 57.039 56.400 -0.114 0.000 0.801 22 E CB 0.059 29.701 29.700 -0.098 0.000 0.750 22 E HN 0.186 nan 8.360 nan 0.000 0.452 23 L N 0.409 121.582 121.223 -0.083 0.000 2.042 23 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 23 L C 2.670 179.533 176.870 -0.012 0.000 1.076 23 L CA 1.168 55.985 54.840 -0.039 0.000 0.749 23 L CB -0.513 41.531 42.059 -0.025 0.000 0.893 23 L HN 0.232 nan 8.230 nan 0.000 0.432 24 A N 0.201 123.014 122.820 -0.011 0.000 1.883 24 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 24 A C 2.536 180.121 177.584 0.001 0.000 1.186 24 A CA 2.246 54.297 52.037 0.023 0.000 0.624 24 A CB -0.845 18.194 19.000 0.065 0.000 0.822 24 A HN 0.545 nan 8.150 nan 0.000 0.444 25 S N -0.088 115.598 115.700 -0.024 0.000 2.382 25 S HA -0.163 4.306 4.470 -0.002 0.000 0.228 25 S C 1.640 176.232 174.600 -0.015 0.000 1.027 25 S CA 1.626 59.813 58.200 -0.022 0.000 0.991 25 S CB -0.340 62.839 63.200 -0.036 0.000 0.823 25 S HN 0.614 nan 8.310 nan 0.000 0.469 26 K N 0.943 121.334 120.400 -0.016 0.000 2.404 26 K HA 0.203 4.522 4.320 -0.002 0.000 0.194 26 K C 1.689 178.290 176.600 0.002 0.000 1.023 26 K CA 0.670 56.951 56.287 -0.010 0.000 1.094 26 K CB 0.293 32.783 32.500 -0.016 0.000 0.841 26 K HN 0.621 nan 8.250 nan 0.000 0.523 27 S N -1.898 113.807 115.700 0.008 0.000 2.628 27 S HA 0.189 4.658 4.470 -0.002 0.000 0.246 27 S C 1.450 176.058 174.600 0.014 0.000 1.062 27 S CA 0.298 58.509 58.200 0.018 0.000 1.028 27 S CB 0.789 64.009 63.200 0.034 0.000 0.985 27 S HN 0.272 nan 8.310 nan 0.000 0.551 28 G N 1.226 110.032 108.800 0.010 0.000 2.184 28 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.264 28 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.264 28 G C -0.083 174.822 174.900 0.008 0.000 0.975 28 G CA 0.476 45.580 45.100 0.006 0.000 0.642 28 G HN 0.513 nan 8.290 nan 0.000 0.536 29 L N 0.408 121.642 121.223 0.018 0.000 2.467 29 L HA 0.476 4.814 4.340 -0.002 0.000 0.270 29 L C 0.946 177.835 176.870 0.032 0.000 1.205 29 L CA 0.205 55.056 54.840 0.018 0.000 0.828 29 L CB 0.713 42.789 42.059 0.029 0.000 1.101 29 L HN 0.317 nan 8.230 nan 0.000 0.479 30 K N 1.882 122.291 120.400 0.016 0.000 2.297 30 K HA 0.135 4.453 4.320 -0.002 0.000 0.286 30 K C -1.146 175.492 176.600 0.063 0.000 1.053 30 K CA -0.221 56.080 56.287 0.023 0.000 0.940 30 K CB 0.331 32.813 32.500 -0.030 0.000 1.019 30 K HN 0.473 nan 8.250 nan 0.000 0.475 31 Y N 5.513 125.800 120.300 -0.022 0.000 2.320 31 Y HA 0.450 4.999 4.550 -0.002 0.000 0.334 31 Y C -0.968 174.926 175.900 -0.011 0.000 1.055 31 Y CA -0.760 57.333 58.100 -0.013 0.000 1.143 31 Y CB 0.717 39.175 38.460 -0.004 0.000 1.193 31 Y HN 0.478 nan 8.280 nan 0.000 0.477 32 I N 7.053 127.181 120.570 -0.737 0.000 2.410 32 I HA 0.173 4.342 4.170 -0.002 0.000 0.286 32 I C -0.706 174.922 176.117 -0.815 0.000 1.009 32 I CA -0.803 60.109 61.300 -0.646 0.000 1.111 32 I CB 1.317 39.132 38.000 -0.309 0.000 1.262 32 I HN 0.667 nan 8.210 nan 0.000 0.443 33 N N 5.896 124.187 118.700 -0.682 0.000 2.406 33 N HA 0.118 4.857 4.740 -0.002 0.000 0.251 33 N C 0.755 176.231 175.510 -0.057 0.000 1.069 33 N CA -0.000 52.908 53.050 -0.236 0.000 0.947 33 N CB 1.826 40.336 38.487 0.038 0.000 1.111 33 N HN 0.389 nan 8.380 nan 0.000 0.497 34 V N 4.058 123.988 119.914 0.027 0.000 2.343 34 V HA -0.159 3.960 4.120 -0.002 0.000 0.247 34 V C 2.371 178.468 176.094 0.005 0.000 1.051 34 V CA 2.229 64.522 62.300 -0.013 0.000 1.036 34 V CB -0.847 30.913 31.823 -0.104 0.000 0.654 34 V HN 0.801 nan 8.190 nan 0.000 0.451 35 G N -0.112 108.798 108.800 0.183 0.000 2.446 35 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.217 35 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.217 35 G C 1.241 176.242 174.900 0.168 0.000 1.168 35 G CA 1.189 46.440 45.100 0.250 0.000 0.771 35 G HN 0.510 nan 8.290 nan 0.000 0.551 36 D N 0.013 120.492 120.400 0.131 0.000 2.117 36 D HA -0.073 4.566 4.640 -0.002 0.000 0.198 36 D C 2.395 178.719 176.300 0.040 0.000 0.982 36 D CA 0.510 54.568 54.000 0.097 0.000 0.828 36 D CB -0.375 40.481 40.800 0.094 0.000 0.967 36 D HN 0.257 nan 8.370 nan 0.000 0.464 37 L N 1.008 122.231 121.223 -0.000 0.000 2.017 37 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 37 L C 2.119 178.941 176.870 -0.081 0.000 1.073 37 L CA 1.869 56.685 54.840 -0.040 0.000 0.745 37 L CB -0.668 41.359 42.059 -0.054 0.000 0.894 37 L HN -0.019 nan 8.230 nan 0.000 0.432 38 A N -0.562 122.190 122.820 -0.113 0.000 1.933 38 A HA -0.247 4.072 4.320 -0.002 0.000 0.218 38 A C 2.514 179.846 177.584 -0.419 0.000 1.175 38 A CA 1.840 53.695 52.037 -0.302 0.000 0.628 38 A CB -0.621 18.208 19.000 -0.285 0.000 0.814 38 A HN 0.524 nan 8.150 nan 0.000 0.444 39 R N -0.627 119.823 120.500 -0.083 0.000 2.062 39 R HA -0.093 4.245 4.340 -0.002 0.000 0.229 39 R C 2.018 178.333 176.300 0.024 0.000 1.128 39 R CA 1.401 57.556 56.100 0.092 0.000 0.960 39 R CB -0.143 30.274 30.300 0.195 0.000 0.855 39 R HN 0.436 nan 8.270 nan 0.000 0.432 40 E N 0.439 120.639 120.200 -0.000 0.000 2.072 40 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 40 E C 1.434 178.019 176.600 -0.026 0.000 0.985 40 E CA 1.046 57.447 56.400 0.001 0.000 0.801 40 E CB 0.098 29.800 29.700 0.002 0.000 0.750 40 E HN 0.363 nan 8.360 nan 0.000 0.452 41 E N 0.338 120.497 120.200 -0.068 0.000 2.474 41 E HA 0.024 4.373 4.350 -0.002 0.000 0.195 41 E C -0.203 176.331 176.600 -0.110 0.000 1.039 41 E CA -0.044 56.312 56.400 -0.075 0.000 0.881 41 E CB 0.230 29.886 29.700 -0.072 0.000 0.970 41 E HN 0.239 nan 8.360 nan 0.000 0.486 42 Q N 0.141 119.840 119.800 -0.168 0.000 2.460 42 Q HA -0.171 4.167 4.340 -0.002 0.000 0.311 42 Q C -0.422 175.412 176.000 -0.275 0.000 1.396 42 Q CA 0.243 55.935 55.803 -0.185 0.000 0.838 42 Q CB -2.152 26.577 28.738 -0.015 0.000 1.140 42 Q HN 0.253 nan 8.270 nan 0.000 0.415 43 L N 1.167 122.089 121.223 -0.502 0.000 2.719 43 L HA 0.334 4.673 4.340 -0.002 0.000 0.236 43 L C -0.497 176.138 176.870 -0.391 0.000 1.285 43 L CA -0.270 54.361 54.840 -0.349 0.000 1.222 43 L CB -0.363 41.542 42.059 -0.258 0.000 1.493 43 L HN 0.142 nan 8.230 nan 0.000 0.415 44 Y N -0.531 119.773 120.300 0.006 0.000 2.485 44 Y HA 0.568 5.116 4.550 -0.002 0.000 0.345 44 Y C -0.170 175.736 175.900 0.010 0.000 0.998 44 Y CA -1.610 56.496 58.100 0.010 0.000 1.059 44 Y CB 1.788 40.271 38.460 0.038 0.000 1.234 44 Y HN 0.078 nan 8.280 nan 0.000 0.461 45 D N 1.216 121.720 120.400 0.174 0.000 2.479 45 D HA 0.500 5.138 4.640 -0.002 0.000 0.246 45 D C -0.193 176.158 176.300 0.086 0.000 1.336 45 D CA 0.487 54.547 54.000 0.100 0.000 0.967 45 D CB 1.070 41.898 40.800 0.046 0.000 1.275 45 D HN 0.921 nan 8.370 nan 0.000 0.577 46 G N 2.137 110.995 108.800 0.096 0.000 2.699 46 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.686 46 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.686 46 G C -1.739 173.243 174.900 0.137 0.000 1.301 46 G CA -0.736 44.421 45.100 0.095 0.000 0.816 46 G HN 0.504 nan 8.290 nan 0.000 0.595 47 Y N 1.064 121.361 120.300 -0.005 0.000 2.373 47 Y HA 0.552 5.100 4.550 -0.002 0.000 0.336 47 Y C -0.353 175.541 175.900 -0.011 0.000 0.979 47 Y CA -0.865 57.225 58.100 -0.018 0.000 1.080 47 Y CB 1.886 40.328 38.460 -0.029 0.000 1.190 47 Y HN 0.671 nan 8.280 nan 0.000 0.446 48 D N 5.767 125.911 120.400 -0.426 0.000 2.339 48 D HA 0.034 4.673 4.640 -0.002 0.000 0.241 48 D C 0.587 176.658 176.300 -0.382 0.000 1.183 48 D CA 0.084 53.909 54.000 -0.292 0.000 0.859 48 D CB 1.110 41.807 40.800 -0.172 0.000 1.067 48 D HN 0.922 nan 8.370 nan 0.000 0.484 49 E N 2.996 123.144 120.200 -0.086 0.000 2.158 49 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 49 E C 1.250 177.838 176.600 -0.021 0.000 0.982 49 E CA 0.598 57.041 56.400 0.073 0.000 0.823 49 E CB -0.118 29.651 29.700 0.116 0.000 0.766 49 E HN 0.659 nan 8.360 nan 0.000 0.468 50 E N 0.710 120.824 120.200 -0.143 0.000 2.112 50 E HA -0.157 4.191 4.350 -0.002 0.000 0.190 50 E C 1.655 178.174 176.600 -0.136 0.000 0.979 50 E CA 0.797 57.088 56.400 -0.183 0.000 0.814 50 E CB -0.547 28.967 29.700 -0.310 0.000 0.762 50 E HN 0.442 nan 8.360 nan 0.000 0.460 51 Y N 1.225 121.463 120.300 -0.103 0.000 2.490 51 Y HA 0.015 4.564 4.550 -0.002 0.000 0.285 51 Y C -0.057 175.746 175.900 -0.161 0.000 1.117 51 Y CA -0.108 57.916 58.100 -0.127 0.000 1.262 51 Y CB 0.384 38.761 38.460 -0.139 0.000 1.043 51 Y HN -0.112 nan 8.280 nan 0.000 0.553 52 D N 1.010 121.369 120.400 -0.069 0.000 3.357 52 D HA -0.162 4.477 4.640 -0.002 0.000 0.238 52 D C -1.023 175.157 176.300 -0.199 0.000 1.126 52 D CA 1.125 55.068 54.000 -0.095 0.000 0.984 52 D CB -1.153 39.697 40.800 0.082 0.000 0.925 52 D HN 0.429 nan 8.370 nan 0.000 0.414 53 C N -1.017 117.935 119.300 -0.580 0.000 3.199 53 C HA 0.551 5.010 4.460 -0.002 0.000 0.392 53 C C -2.913 171.766 174.990 -0.519 0.000 1.050 53 C CA -1.772 57.028 59.018 -0.363 0.000 1.222 53 C CB 1.675 29.307 27.740 -0.180 0.000 1.595 53 C HN 0.051 nan 8.230 nan 0.000 0.560 54 P HA 0.279 nan 4.420 nan 0.000 0.266 54 P C -0.397 176.820 177.300 -0.139 0.000 1.195 54 P CA 0.391 63.355 63.100 -0.226 0.000 0.768 54 P CB 0.368 31.677 31.700 -0.652 0.000 0.838 55 I N 3.067 123.626 120.570 -0.018 0.000 2.371 55 I HA 0.109 4.278 4.170 -0.002 0.000 0.290 55 I C 0.712 176.918 176.117 0.148 0.000 1.028 55 I CA -0.896 60.429 61.300 0.042 0.000 1.345 55 I CB 0.575 38.585 38.000 0.016 0.000 1.407 55 I HN 0.219 nan 8.210 nan 0.000 0.501 56 L N 6.628 127.933 121.223 0.137 0.000 2.499 56 L HA 0.006 4.344 4.340 -0.002 0.000 0.273 56 L C 0.378 177.215 176.870 -0.055 0.000 1.195 56 L CA 0.626 55.517 54.840 0.085 0.000 0.882 56 L CB 0.082 42.123 42.059 -0.029 0.000 1.133 56 L HN 0.509 nan 8.230 nan 0.000 0.483 57 D N 4.284 124.649 120.400 -0.059 0.000 2.402 57 D HA 0.028 4.667 4.640 -0.002 0.000 0.235 57 D C 0.808 176.998 176.300 -0.184 0.000 1.226 57 D CA 0.125 54.065 54.000 -0.099 0.000 0.918 57 D CB 0.643 41.411 40.800 -0.054 0.000 1.043 57 D HN 0.698 nan 8.370 nan 0.000 0.506 58 E N 1.867 121.884 120.200 -0.304 0.000 2.072 58 E HA -0.157 4.191 4.350 -0.002 0.000 0.191 58 E C 0.933 177.446 176.600 -0.146 0.000 0.985 58 E CA 0.807 56.907 56.400 -0.500 0.000 0.801 58 E CB 0.321 29.498 29.700 -0.872 0.000 0.750 58 E HN 0.453 nan 8.360 nan 0.000 0.452 59 D N 0.389 120.738 120.400 -0.086 0.000 2.123 59 D HA -0.135 4.503 4.640 -0.002 0.000 0.196 59 D C 1.924 178.238 176.300 0.024 0.000 0.992 59 D CA 1.012 55.007 54.000 -0.009 0.000 0.833 59 D CB -0.106 40.683 40.800 -0.018 0.000 0.954 59 D HN 0.071 nan 8.370 nan 0.000 0.455 60 R N 0.141 120.638 120.500 -0.005 0.000 2.092 60 R HA -0.036 4.303 4.340 -0.002 0.000 0.231 60 R C 2.375 178.698 176.300 0.040 0.000 1.119 60 R CA 0.469 56.573 56.100 0.007 0.000 0.970 60 R CB -0.300 29.984 30.300 -0.026 0.000 0.864 60 R HN 0.090 nan 8.270 nan 0.000 0.440 61 V N 0.602 120.544 119.914 0.047 0.000 2.287 61 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 61 V C 2.361 178.630 176.094 0.291 0.000 1.053 61 V CA 1.685 64.069 62.300 0.140 0.000 1.027 61 V CB -0.339 31.588 31.823 0.173 0.000 0.646 61 V HN 0.119 nan 8.190 nan 0.000 0.447 62 V N 0.223 120.327 119.914 0.317 0.000 2.287 62 V HA -0.275 3.843 4.120 -0.002 0.000 0.248 62 V C 2.281 178.576 176.094 0.335 0.000 1.053 62 V CA 2.297 64.825 62.300 0.379 0.000 1.027 62 V CB -0.755 31.163 31.823 0.158 0.000 0.646 62 V HN 0.551 nan 8.190 nan 0.000 0.447 63 D N -0.435 120.075 120.400 0.184 0.000 2.144 63 D HA -0.176 4.463 4.640 -0.002 0.000 0.199 63 D C 2.179 178.544 176.300 0.109 0.000 0.984 63 D CA 1.381 55.458 54.000 0.128 0.000 0.834 63 D CB -0.197 40.646 40.800 0.071 0.000 0.955 63 D HN 0.496 nan 8.370 nan 0.000 0.465 64 E N 0.188 120.447 120.200 0.097 0.000 2.077 64 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 64 E C 1.909 178.526 176.600 0.029 0.000 0.989 64 E CA 0.831 57.261 56.400 0.049 0.000 0.800 64 E CB -0.124 29.594 29.700 0.031 0.000 0.746 64 E HN 0.261 nan 8.360 nan 0.000 0.452 65 L N -0.255 121.010 121.223 0.071 0.000 2.513 65 L HA 0.090 4.429 4.340 -0.002 0.000 0.222 65 L C 1.728 178.478 176.870 -0.200 0.000 1.096 65 L CA 0.415 55.197 54.840 -0.098 0.000 0.857 65 L CB -0.034 41.923 42.059 -0.170 0.000 1.026 65 L HN 0.139 nan 8.230 nan 0.000 0.469 66 D N 0.873 121.313 120.400 0.065 0.000 2.104 66 D HA -0.223 4.416 4.640 -0.002 0.000 0.194 66 D C 1.788 178.045 176.300 -0.072 0.000 0.994 66 D CA 1.733 55.804 54.000 0.119 0.000 0.830 66 D CB 0.095 41.075 40.800 0.301 0.000 0.959 66 D HN 0.256 nan 8.370 nan 0.000 0.452 67 N N -0.595 118.077 118.700 -0.047 0.000 2.069 67 N HA -0.212 4.527 4.740 -0.002 0.000 0.191 67 N C 1.846 177.285 175.510 -0.118 0.000 1.031 67 N CA 0.835 53.851 53.050 -0.057 0.000 0.852 67 N CB -0.113 38.355 38.487 -0.032 0.000 1.018 67 N HN 0.288 nan 8.380 nan 0.000 0.423 68 Q N 0.153 119.853 119.800 -0.167 0.000 2.084 68 Q HA -0.133 4.205 4.340 -0.002 0.000 0.202 68 Q C 1.908 177.730 176.000 -0.297 0.000 0.978 68 Q CA 1.182 56.864 55.803 -0.201 0.000 0.844 68 Q CB 0.161 28.776 28.738 -0.206 0.000 0.898 68 Q HN 0.312 nan 8.270 nan 0.000 0.426 69 M N -0.051 119.247 119.600 -0.503 0.000 2.117 69 M HA -0.147 4.331 4.480 -0.002 0.000 0.262 69 M C 1.976 178.030 176.300 -0.408 0.000 1.065 69 M CA 1.590 56.459 55.300 -0.717 0.000 1.114 69 M CB -0.908 30.689 32.600 -1.671 0.000 1.361 69 M HN 0.197 nan 8.290 nan 0.000 0.408 70 R N 0.133 120.481 120.500 -0.255 0.000 2.120 70 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 70 R C 1.988 178.256 176.300 -0.052 0.000 1.123 70 R CA 1.218 57.264 56.100 -0.090 0.000 0.975 70 R CB -0.250 30.035 30.300 -0.025 0.000 0.866 70 R HN 0.543 nan 8.270 nan 0.000 0.446 71 E N -0.218 119.934 120.200 -0.079 0.000 2.285 71 E HA 0.049 4.397 4.350 -0.002 0.000 0.194 71 E C 0.646 177.224 176.600 -0.036 0.000 0.997 71 E CA 0.349 56.725 56.400 -0.041 0.000 0.845 71 E CB 0.253 29.924 29.700 -0.048 0.000 0.782 71 E HN 0.416 nan 8.360 nan 0.000 0.491 72 G N -0.485 108.267 108.800 -0.080 0.000 2.746 72 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.685 72 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.685 72 G C 0.467 175.317 174.900 -0.084 0.000 1.350 72 G CA -0.482 44.579 45.100 -0.065 0.000 0.837 72 G HN 0.670 nan 8.290 nan 0.000 0.564 73 G N -2.411 106.333 108.800 -0.093 0.000 2.212 73 G HA2 0.211 4.170 3.960 -0.002 0.000 0.255 73 G HA3 0.211 4.170 3.960 -0.002 0.000 0.255 73 G C 0.124 174.986 174.900 -0.063 0.000 1.062 73 G CA 0.737 45.793 45.100 -0.072 0.000 0.815 73 G HN 1.953 nan 8.290 nan 0.000 0.497 74 V N 0.484 120.354 119.914 -0.075 0.000 2.656 74 V HA 0.662 4.781 4.120 -0.002 0.000 0.307 74 V C 0.388 176.477 176.094 -0.009 0.000 1.051 74 V CA -0.934 61.320 62.300 -0.076 0.000 0.893 74 V CB 2.081 33.797 31.823 -0.179 0.000 0.999 74 V HN 0.309 nan 8.190 nan 0.000 0.426 75 I N 4.493 125.074 120.570 0.018 0.000 2.328 75 I HA 0.428 4.597 4.170 -0.002 0.000 0.287 75 I C -0.447 175.671 176.117 0.001 0.000 1.012 75 I CA -0.556 60.783 61.300 0.065 0.000 1.195 75 I CB 1.668 39.755 38.000 0.146 0.000 1.350 75 I HN 0.290 nan 8.210 nan 0.000 0.464 76 V N 5.012 124.921 119.914 -0.007 0.000 2.427 76 V HA 0.323 4.441 4.120 -0.002 0.000 0.286 76 V C -0.382 175.681 176.094 -0.051 0.000 1.034 76 V CA -0.442 61.811 62.300 -0.079 0.000 0.893 76 V CB 1.854 33.661 31.823 -0.027 0.000 0.982 76 V HN 0.648 nan 8.190 nan 0.000 0.452 77 D N 3.686 124.079 120.400 -0.010 0.000 2.440 77 D HA 0.440 5.079 4.640 -0.002 0.000 0.239 77 D C -1.349 175.109 176.300 0.264 0.000 1.084 77 D CA -0.233 53.847 54.000 0.134 0.000 0.843 77 D CB 1.021 41.971 40.800 0.250 0.000 1.097 77 D HN 0.527 nan 8.370 nan 0.000 0.531 78 Y N 2.348 122.708 120.300 0.100 0.000 2.558 78 Y HA 0.195 4.744 4.550 -0.002 0.000 0.333 78 Y C -0.119 175.829 175.900 0.080 0.000 1.125 78 Y CA -0.897 57.255 58.100 0.087 0.000 1.039 78 Y CB 1.534 40.135 38.460 0.234 0.000 1.331 78 Y HN 0.468 nan 8.280 nan 0.000 0.456 79 H N 2.215 120.927 119.070 -0.598 0.000 2.813 79 H HA 0.557 5.112 4.556 -0.002 0.000 0.312 79 H C -0.167 174.911 175.328 -0.417 0.000 1.228 79 H CA 0.373 56.175 56.048 -0.410 0.000 1.154 79 H CB -0.206 29.354 29.762 -0.337 0.000 1.418 79 H HN 0.712 nan 8.280 nan 0.000 0.525 80 G N -0.441 108.214 108.800 -0.241 0.000 2.616 80 G HA2 0.340 4.299 3.960 -0.002 0.000 0.294 80 G HA3 0.340 4.299 3.960 -0.002 0.000 0.294 80 G C -0.083 174.893 174.900 0.127 0.000 1.489 80 G CA -0.172 44.962 45.100 0.057 0.000 0.836 80 G HN 0.429 nan 8.290 nan 0.000 0.527 81 C N -0.927 118.371 119.300 -0.004 0.000 4.343 81 C HA 0.309 4.768 4.460 -0.002 0.000 0.364 81 C C 1.369 176.252 174.990 -0.179 0.000 1.825 81 C CA 0.761 59.746 59.018 -0.055 0.000 1.833 81 C CB 0.056 27.988 27.740 0.321 0.000 3.065 81 C HN 0.695 nan 8.230 nan 0.000 0.632 82 D N 2.866 123.192 120.400 -0.124 0.000 2.264 82 D HA -0.135 4.504 4.640 -0.002 0.000 0.208 82 D C 1.317 177.527 176.300 -0.150 0.000 0.966 82 D CA 1.339 55.273 54.000 -0.109 0.000 0.864 82 D CB -0.761 40.026 40.800 -0.022 0.000 0.933 82 D HN 0.661 nan 8.370 nan 0.000 0.499 83 F N -1.193 118.586 119.950 -0.286 0.000 2.749 83 F HA 0.376 4.901 4.527 -0.002 0.000 0.300 83 F C 0.303 175.915 175.800 -0.313 0.000 1.103 83 F CA -1.362 56.462 58.000 -0.293 0.000 1.342 83 F CB -0.846 37.981 39.000 -0.288 0.000 1.098 83 F HN -0.301 nan 8.300 nan 0.000 0.586 84 F N 2.939 122.507 119.950 -0.638 0.000 2.471 84 F HA 0.338 4.864 4.527 -0.002 0.000 0.353 84 F C -1.767 173.670 175.800 -0.605 0.000 1.113 84 F CA -2.327 55.269 58.000 -0.673 0.000 1.262 84 F CB -0.162 38.687 39.000 -0.252 0.000 1.146 84 F HN -0.253 nan 8.300 nan 0.000 0.578 85 P HA -0.054 nan 4.420 nan 0.000 0.264 85 P C 0.501 177.616 177.300 -0.308 0.000 1.193 85 P CA 0.286 63.040 63.100 -0.575 0.000 0.763 85 P CB 0.620 31.827 31.700 -0.821 0.000 0.810 86 E N 3.806 123.920 120.200 -0.144 0.000 2.160 86 E HA -0.256 4.092 4.350 -0.002 0.000 0.195 86 E C 1.705 178.379 176.600 0.122 0.000 0.991 86 E CA 0.928 57.344 56.400 0.026 0.000 0.810 86 E CB 0.070 29.724 29.700 -0.076 0.000 0.742 86 E HN 0.373 nan 8.360 nan 0.000 0.466 87 R N -0.494 120.014 120.500 0.014 0.000 2.193 87 R HA -0.141 4.198 4.340 -0.002 0.000 0.229 87 R C 1.614 177.928 176.300 0.023 0.000 1.110 87 R CA 1.114 57.236 56.100 0.036 0.000 0.988 87 R CB -0.527 29.802 30.300 0.048 0.000 0.871 87 R HN 0.193 nan 8.270 nan 0.000 0.458 88 W N 1.136 122.246 121.300 -0.318 0.000 2.358 88 W HA 0.050 4.708 4.660 -0.003 0.000 0.303 88 W C 0.248 176.274 176.519 -0.821 0.000 1.208 88 W CA 0.320 57.262 57.345 -0.671 0.000 1.274 88 W CB -0.474 28.310 29.460 -1.126 0.000 1.138 88 W HN -0.073 nan 8.180 nan 0.000 0.515 89 F N -0.688 119.249 119.950 -0.020 0.000 2.436 89 F HA 0.220 4.746 4.527 -0.002 0.000 0.340 89 F C 1.017 176.632 175.800 -0.308 0.000 1.113 89 F CA -0.917 56.952 58.000 -0.219 0.000 1.022 89 F CB 0.961 39.789 39.000 -0.286 0.000 1.128 89 F HN -0.185 nan 8.300 nan 0.000 0.466 90 H N 1.984 121.136 119.070 0.137 0.000 2.525 90 H HA 0.381 4.936 4.556 -0.002 0.000 0.275 90 H C -0.053 175.320 175.328 0.076 0.000 0.984 90 H CA 0.624 56.762 56.048 0.150 0.000 1.264 90 H CB 0.734 30.538 29.762 0.070 0.000 1.432 90 H HN 0.480 nan 8.280 nan 0.000 0.549 91 I N 0.037 120.545 120.570 -0.104 0.000 2.842 91 I HA 0.330 4.498 4.170 -0.002 0.000 0.297 91 I C -1.714 174.018 176.117 -0.641 0.000 1.380 91 I CA -0.978 60.036 61.300 -0.476 0.000 1.018 91 I CB 2.140 39.498 38.000 -1.070 0.000 1.311 91 I HN -0.288 nan 8.210 nan 0.000 0.439 92 V N 6.610 126.074 119.914 -0.749 0.000 2.525 92 V HA 0.479 4.598 4.120 -0.002 0.000 0.299 92 V C -1.036 174.659 176.094 -0.665 0.000 1.034 92 V CA -0.408 61.469 62.300 -0.706 0.000 0.863 92 V CB 1.599 33.016 31.823 -0.677 0.000 0.999 92 V HN 0.430 nan 8.190 nan 0.000 0.423 93 F N 3.441 123.267 119.950 -0.208 0.000 2.427 93 F HA 0.584 5.110 4.527 -0.001 0.000 0.346 93 F C 0.152 175.911 175.800 -0.069 0.000 1.120 93 F CA -0.945 56.994 58.000 -0.102 0.000 1.033 93 F CB 1.954 40.882 39.000 -0.121 0.000 1.126 93 F HN 0.193 nan 8.300 nan 0.000 0.462 94 V N 5.488 125.500 119.914 0.164 0.000 2.318 94 V HA 0.231 4.349 4.120 -0.002 0.000 0.271 94 V C -0.084 176.072 176.094 0.103 0.000 1.030 94 V CA -0.664 61.715 62.300 0.131 0.000 0.844 94 V CB 0.656 32.600 31.823 0.203 0.000 1.015 94 V HN 0.447 nan 8.190 nan 0.000 0.460 95 L N 6.669 127.935 121.223 0.072 0.000 2.380 95 L HA 0.467 4.805 4.340 -0.002 0.000 0.273 95 L C 0.527 177.406 176.870 0.015 0.000 1.138 95 L CA 0.554 55.413 54.840 0.031 0.000 0.832 95 L CB 0.296 42.362 42.059 0.012 0.000 1.124 95 L HN 0.493 nan 8.230 nan 0.000 0.454 96 R N 1.736 122.231 120.500 -0.008 0.000 2.670 96 R HA 0.716 5.055 4.340 -0.002 0.000 0.289 96 R C -0.974 175.310 176.300 -0.026 0.000 0.965 96 R CA -0.668 55.419 56.100 -0.022 0.000 0.899 96 R CB 1.933 32.203 30.300 -0.049 0.000 1.173 96 R HN 0.515 nan 8.270 nan 0.000 0.456 97 T N 1.238 115.777 114.554 -0.026 0.000 2.881 97 T HA 0.203 4.552 4.350 -0.002 0.000 0.290 97 T C -0.830 173.856 174.700 -0.023 0.000 1.000 97 T CA -0.832 61.252 62.100 -0.027 0.000 0.978 97 T CB 1.837 70.686 68.868 -0.031 0.000 0.997 97 T HN 0.271 nan 8.240 nan 0.000 0.443 98 D N 2.198 122.585 120.400 -0.021 0.000 2.525 98 D HA 0.035 4.674 4.640 -0.002 0.000 0.235 98 D C 1.396 177.689 176.300 -0.012 0.000 1.137 98 D CA 0.459 54.449 54.000 -0.017 0.000 0.868 98 D CB 0.872 41.662 40.800 -0.016 0.000 1.180 98 D HN 0.454 nan 8.370 nan 0.000 0.465 99 T N 1.740 116.287 114.554 -0.011 0.000 2.699 99 T HA -0.220 4.129 4.350 -0.002 0.000 0.268 99 T C 1.660 176.372 174.700 0.019 0.000 1.036 99 T CA 1.229 63.327 62.100 -0.003 0.000 1.147 99 T CB -0.121 68.737 68.868 -0.016 0.000 0.862 99 T HN 0.345 nan 8.240 nan 0.000 0.446 100 N N 0.829 119.529 118.700 -0.000 0.000 2.084 100 N HA -0.088 4.650 4.740 -0.002 0.000 0.190 100 N C 1.798 177.334 175.510 0.043 0.000 1.030 100 N CA 0.994 54.046 53.050 0.005 0.000 0.849 100 N CB -0.631 37.845 38.487 -0.019 0.000 1.012 100 N HN 0.219 nan 8.380 nan 0.000 0.423 101 V N 0.819 120.743 119.914 0.017 0.000 2.343 101 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 101 V C 2.370 178.466 176.094 0.004 0.000 1.051 101 V CA 1.219 63.524 62.300 0.007 0.000 1.036 101 V CB -0.587 31.229 31.823 -0.011 0.000 0.654 101 V HN 0.281 nan 8.190 nan 0.000 0.451 102 L N -0.642 120.582 121.223 0.002 0.000 2.046 102 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 102 L C 2.293 179.141 176.870 -0.037 0.000 1.077 102 L CA 2.049 56.870 54.840 -0.031 0.000 0.747 102 L CB -0.871 41.168 42.059 -0.033 0.000 0.896 102 L HN 0.450 nan 8.230 nan 0.000 0.432 103 Y N 0.579 120.825 120.300 -0.091 0.000 2.128 103 Y HA -0.297 4.252 4.550 -0.003 0.000 0.284 103 Y C 2.443 178.288 175.900 -0.092 0.000 1.154 103 Y CA 2.330 60.377 58.100 -0.089 0.000 1.149 103 Y CB -0.098 38.324 38.460 -0.063 0.000 0.976 103 Y HN 0.359 nan 8.280 nan 0.000 0.505 104 E N -0.426 119.835 120.200 0.101 0.000 2.106 104 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 104 E C 2.297 178.837 176.600 -0.099 0.000 0.984 104 E CA 0.941 57.353 56.400 0.020 0.000 0.806 104 E CB -0.109 29.627 29.700 0.059 0.000 0.750 104 E HN 0.497 nan 8.360 nan 0.000 0.458 105 R N 0.419 120.850 120.500 -0.115 0.000 2.070 105 R HA -0.100 4.238 4.340 -0.002 0.000 0.233 105 R C 2.436 178.579 176.300 -0.261 0.000 1.137 105 R CA 1.102 57.110 56.100 -0.154 0.000 0.945 105 R CB -0.282 29.937 30.300 -0.136 0.000 0.845 105 R HN 0.175 nan 8.270 nan 0.000 0.430 106 L N 0.213 121.207 121.223 -0.382 0.000 2.217 106 L HA -0.108 4.231 4.340 -0.002 0.000 0.211 106 L C 2.492 179.050 176.870 -0.521 0.000 1.107 106 L CA 0.978 55.429 54.840 -0.648 0.000 0.783 106 L CB -0.360 41.244 42.059 -0.757 0.000 0.919 106 L HN 0.302 nan 8.230 nan 0.000 0.442 107 E N 0.163 120.104 120.200 -0.432 0.000 2.031 107 E HA -0.210 4.138 4.350 -0.002 0.000 0.193 107 E C 1.961 178.465 176.600 -0.160 0.000 0.994 107 E CA 1.893 58.107 56.400 -0.310 0.000 0.800 107 E CB 0.095 29.602 29.700 -0.322 0.000 0.752 107 E HN 0.334 nan 8.360 nan 0.000 0.447 108 T N 0.692 115.162 114.554 -0.141 0.000 2.803 108 T HA -0.136 4.212 4.350 -0.002 0.000 0.269 108 T C 1.687 176.345 174.700 -0.069 0.000 1.052 108 T CA 1.151 63.200 62.100 -0.084 0.000 1.136 108 T CB -0.209 68.615 68.868 -0.074 0.000 0.864 108 T HN 0.180 nan 8.240 nan 0.000 0.467 109 R N 0.311 120.743 120.500 -0.114 0.000 2.285 109 R HA 0.093 4.432 4.340 -0.002 0.000 0.213 109 R C 1.774 178.123 176.300 0.081 0.000 1.068 109 R CA 0.627 56.700 56.100 -0.044 0.000 1.004 109 R CB -0.141 30.068 30.300 -0.151 0.000 0.873 109 R HN 0.520 nan 8.270 nan 0.000 0.467 110 G N -0.194 108.641 108.800 0.058 0.000 2.131 110 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.223 110 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.223 110 G C -0.359 174.640 174.900 0.166 0.000 0.990 110 G CA -0.456 44.697 45.100 0.088 0.000 0.671 110 G HN 0.176 nan 8.290 nan 0.000 0.521 111 Y N 1.902 122.148 120.300 -0.089 0.000 2.610 111 Y HA 0.283 4.832 4.550 -0.001 0.000 0.332 111 Y C 1.353 177.203 175.900 -0.083 0.000 1.201 111 Y CA -0.687 57.358 58.100 -0.092 0.000 1.465 111 Y CB 0.351 38.733 38.460 -0.131 0.000 1.283 111 Y HN 0.546 nan 8.280 nan 0.000 0.563 112 N N 1.337 120.064 118.700 0.044 0.000 2.327 112 N HA -0.024 4.715 4.740 -0.002 0.000 0.257 112 N C 0.938 176.469 175.510 0.035 0.000 1.281 112 N CA -0.117 52.947 53.050 0.024 0.000 0.942 112 N CB 0.212 38.700 38.487 0.002 0.000 1.199 112 N HN 0.750 nan 8.380 nan 0.000 0.532 113 E N -0.120 120.102 120.200 0.038 0.000 2.058 113 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 113 E C 1.460 178.093 176.600 0.055 0.000 0.997 113 E CA 1.313 57.747 56.400 0.056 0.000 0.801 113 E CB -0.024 29.710 29.700 0.057 0.000 0.746 113 E HN 0.677 nan 8.360 nan 0.000 0.450 114 K N 0.684 121.108 120.400 0.040 0.000 2.097 114 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 114 K C 2.240 178.865 176.600 0.042 0.000 1.049 114 K CA 1.416 57.729 56.287 0.044 0.000 0.933 114 K CB 0.019 32.543 32.500 0.041 0.000 0.717 114 K HN -0.077 nan 8.250 nan 0.000 0.442 115 K N 0.497 120.906 120.400 0.014 0.000 2.062 115 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 115 K C 2.129 178.781 176.600 0.086 0.000 1.051 115 K CA 0.854 57.130 56.287 -0.019 0.000 0.941 115 K CB -0.017 32.373 32.500 -0.183 0.000 0.719 115 K HN 0.112 nan 8.250 nan 0.000 0.440 116 L N 0.493 121.784 121.223 0.112 0.000 2.013 116 L HA -0.257 4.082 4.340 -0.002 0.000 0.212 116 L C 2.388 179.296 176.870 0.063 0.000 1.073 116 L CA 1.767 56.644 54.840 0.061 0.000 0.753 116 L CB -0.622 41.415 42.059 -0.037 0.000 0.890 116 L HN 0.304 nan 8.230 nan 0.000 0.432 117 T N -1.053 113.545 114.554 0.072 0.000 2.708 117 T HA -0.190 4.159 4.350 -0.002 0.000 0.266 117 T C 1.462 176.162 174.700 0.000 0.000 1.037 117 T CA 1.544 63.675 62.100 0.051 0.000 1.146 117 T CB -0.261 68.641 68.868 0.056 0.000 0.865 117 T HN 0.338 nan 8.240 nan 0.000 0.435 118 D N 1.132 121.538 120.400 0.010 0.000 2.097 118 D HA -0.068 4.570 4.640 -0.002 0.000 0.195 118 D C 2.205 178.458 176.300 -0.078 0.000 0.989 118 D CA 0.851 54.840 54.000 -0.018 0.000 0.827 118 D CB -0.426 40.370 40.800 -0.008 0.000 0.966 118 D HN 0.299 nan 8.370 nan 0.000 0.456 119 N N 0.417 119.083 118.700 -0.056 0.000 2.142 119 N HA -0.105 4.634 4.740 -0.002 0.000 0.186 119 N C 1.981 177.439 175.510 -0.087 0.000 1.023 119 N CA 0.333 53.342 53.050 -0.068 0.000 0.852 119 N CB -0.086 38.398 38.487 -0.005 0.000 0.998 119 N HN 0.135 nan 8.380 nan 0.000 0.424 120 I N 2.097 122.629 120.570 -0.064 0.000 2.315 120 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 120 I C 2.284 178.284 176.117 -0.195 0.000 1.117 120 I CA 1.184 62.443 61.300 -0.068 0.000 1.404 120 I CB -0.140 37.889 38.000 0.048 0.000 1.071 120 I HN 0.108 nan 8.210 nan 0.000 0.419 121 Q N -1.154 118.469 119.800 -0.295 0.000 2.119 121 Q HA -0.257 4.081 4.340 -0.002 0.000 0.201 121 Q C 2.536 178.129 176.000 -0.677 0.000 0.972 121 Q CA 1.766 57.147 55.803 -0.704 0.000 0.847 121 Q CB -0.519 27.823 28.738 -0.659 0.000 0.903 121 Q HN 0.672 nan 8.270 nan 0.000 0.433 122 C N 0.949 120.079 119.300 -0.283 0.000 2.413 122 C HA -0.191 4.268 4.460 -0.002 0.000 0.276 122 C C 2.575 177.524 174.990 -0.068 0.000 1.248 122 C CA 1.529 60.479 59.018 -0.113 0.000 1.742 122 C CB -0.481 27.212 27.740 -0.078 0.000 2.017 122 C HN 0.541 nan 8.230 nan 0.000 0.481 123 E N 0.635 120.778 120.200 -0.095 0.000 2.028 123 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 123 E C 1.894 178.478 176.600 -0.026 0.000 0.988 123 E CA 1.690 58.064 56.400 -0.043 0.000 0.799 123 E CB -0.557 29.114 29.700 -0.048 0.000 0.755 123 E HN 0.697 nan 8.360 nan 0.000 0.447 124 I N -0.047 120.460 120.570 -0.104 0.000 2.264 124 I HA -0.240 3.929 4.170 -0.002 0.000 0.248 124 I C 1.616 177.834 176.117 0.169 0.000 1.111 124 I CA 1.118 62.396 61.300 -0.036 0.000 1.382 124 I CB -0.240 37.677 38.000 -0.138 0.000 1.060 124 I HN 0.139 nan 8.210 nan 0.000 0.418 125 F N 0.449 120.420 119.950 0.035 0.000 2.797 125 F HA 0.035 4.561 4.527 -0.002 0.000 0.302 125 F C 0.815 176.651 175.800 0.060 0.000 1.130 125 F CA -0.320 57.705 58.000 0.042 0.000 1.387 125 F CB -0.074 38.949 39.000 0.038 0.000 1.107 125 F HN 0.133 nan 8.300 nan 0.000 0.577 126 Q N -0.610 119.325 119.800 0.225 0.000 2.475 126 Q HA -0.207 4.131 4.340 -0.002 0.000 0.280 126 Q C 1.171 177.297 176.000 0.210 0.000 1.234 126 Q CA 0.174 56.099 55.803 0.204 0.000 0.873 126 Q CB -2.187 26.690 28.738 0.232 0.000 1.256 126 Q HN 0.356 nan 8.270 nan 0.000 0.475 127 V N -0.114 119.907 119.914 0.178 0.000 2.255 127 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 127 V C 2.043 178.203 176.094 0.109 0.000 1.051 127 V CA 2.082 64.467 62.300 0.141 0.000 1.018 127 V CB -0.337 31.564 31.823 0.129 0.000 0.641 127 V HN 0.478 nan 8.190 nan 0.000 0.445 128 L N -1.239 120.052 121.223 0.114 0.000 2.109 128 L HA -0.133 4.206 4.340 -0.002 0.000 0.207 128 L C 2.359 179.306 176.870 0.129 0.000 1.086 128 L CA 1.991 56.893 54.840 0.104 0.000 0.760 128 L CB -1.405 40.711 42.059 0.094 0.000 0.910 128 L HN 0.495 nan 8.230 nan 0.000 0.437 129 Y N 1.590 121.915 120.300 0.042 0.000 2.128 129 Y HA -0.242 4.307 4.550 -0.001 0.000 0.284 129 Y C 2.545 178.467 175.900 0.037 0.000 1.154 129 Y CA 1.692 59.813 58.100 0.035 0.000 1.149 129 Y CB -0.054 38.426 38.460 0.033 0.000 0.976 129 Y HN 0.224 nan 8.280 nan 0.000 0.505 130 E N 0.269 120.396 120.200 -0.121 0.000 2.077 130 E HA -0.256 4.092 4.350 -0.002 0.000 0.193 130 E C 2.144 178.661 176.600 -0.138 0.000 0.989 130 E CA 1.478 57.762 56.400 -0.194 0.000 0.800 130 E CB -0.373 29.304 29.700 -0.039 0.000 0.746 130 E HN 0.714 nan 8.360 nan 0.000 0.452 131 E N 0.733 120.905 120.200 -0.046 0.000 2.077 131 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 131 E C 2.027 178.619 176.600 -0.012 0.000 0.989 131 E CA 1.056 57.445 56.400 -0.017 0.000 0.800 131 E CB -0.009 29.709 29.700 0.030 0.000 0.746 131 E HN 0.187 nan 8.360 nan 0.000 0.452 132 A N 0.464 123.289 122.820 0.008 0.000 1.877 132 A HA -0.200 4.118 4.320 -0.002 0.000 0.216 132 A C 2.459 180.064 177.584 0.035 0.000 1.186 132 A CA 2.384 54.483 52.037 0.103 0.000 0.620 132 A CB -1.253 17.784 19.000 0.061 0.000 0.822 132 A HN 0.525 nan 8.150 nan 0.000 0.443 133 T N -2.253 112.196 114.554 -0.175 0.000 2.867 133 T HA 0.120 4.468 4.350 -0.002 0.000 0.268 133 T C 1.838 176.466 174.700 -0.121 0.000 1.057 133 T CA 1.490 63.474 62.100 -0.194 0.000 1.136 133 T CB -0.443 68.194 68.868 -0.384 0.000 0.874 133 T HN 0.543 nan 8.240 nan 0.000 0.466 134 A N 1.247 123.994 122.820 -0.121 0.000 2.014 134 A HA 0.142 4.460 4.320 -0.002 0.000 0.218 134 A C 2.505 180.003 177.584 -0.143 0.000 1.163 134 A CA 1.408 53.380 52.037 -0.109 0.000 0.652 134 A CB -0.499 18.445 19.000 -0.093 0.000 0.808 134 A HN 0.548 nan 8.150 nan 0.000 0.449 135 S N -2.152 113.433 115.700 -0.192 0.000 2.492 135 S HA 0.306 4.775 4.470 -0.002 0.000 0.218 135 S C -0.217 173.963 174.600 -0.701 0.000 1.016 135 S CA 0.019 57.950 58.200 -0.449 0.000 0.916 135 S CB -0.062 62.799 63.200 -0.565 0.000 0.791 135 S HN 0.557 nan 8.310 nan 0.000 0.513 136 Y N 1.138 121.412 120.300 -0.044 0.000 2.576 136 Y HA 0.455 5.004 4.550 -0.002 0.000 0.346 136 Y C -0.047 175.825 175.900 -0.047 0.000 1.018 136 Y CA -1.525 56.556 58.100 -0.031 0.000 1.050 136 Y CB 0.867 39.309 38.460 -0.030 0.000 1.280 136 Y HN -0.267 nan 8.280 nan 0.000 0.474 137 K N 0.935 121.417 120.400 0.137 0.000 2.489 137 K HA -0.081 4.238 4.320 -0.002 0.000 0.278 137 K C 0.785 177.400 176.600 0.026 0.000 1.000 137 K CA 0.172 56.498 56.287 0.064 0.000 1.012 137 K CB 0.630 33.176 32.500 0.078 0.000 0.903 137 K HN 0.666 nan 8.250 nan 0.000 0.485 138 E N 3.049 123.247 120.200 -0.003 0.000 2.130 138 E HA -0.258 4.090 4.350 -0.002 0.000 0.196 138 E C 1.506 178.063 176.600 -0.072 0.000 0.998 138 E CA 1.880 58.258 56.400 -0.037 0.000 0.806 138 E CB 0.106 29.795 29.700 -0.019 0.000 0.738 138 E HN 0.650 nan 8.360 nan 0.000 0.459 139 E N 0.695 120.881 120.200 -0.024 0.000 2.338 139 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 139 E C 1.977 178.544 176.600 -0.056 0.000 1.007 139 E CA 1.357 57.753 56.400 -0.008 0.000 0.849 139 E CB -0.497 29.244 29.700 0.068 0.000 0.774 139 E HN 0.673 nan 8.360 nan 0.000 0.506 140 I N -1.496 119.022 120.570 -0.087 0.000 3.956 140 I HA 0.202 4.371 4.170 -0.002 0.000 0.333 140 I C 0.066 175.948 176.117 -0.391 0.000 1.302 140 I CA -0.429 60.801 61.300 -0.118 0.000 1.122 140 I CB 0.728 38.730 38.000 0.003 0.000 1.013 140 I HN -0.270 nan 8.210 nan 0.000 0.405 141 V N 3.629 123.261 119.914 -0.470 0.000 2.407 141 V HA 0.423 4.542 4.120 -0.002 0.000 0.278 141 V C -0.535 175.172 176.094 -0.644 0.000 1.037 141 V CA -0.245 61.802 62.300 -0.422 0.000 0.900 141 V CB 0.685 32.411 31.823 -0.162 0.000 0.983 141 V HN 0.290 nan 8.190 nan 0.000 0.459 142 H N 3.669 122.678 119.070 -0.101 0.000 2.667 142 H HA 0.423 4.978 4.556 -0.002 0.000 0.353 142 H C -0.822 174.573 175.328 0.110 0.000 1.072 142 H CA -0.669 55.394 56.048 0.024 0.000 1.214 142 H CB 2.074 31.855 29.762 0.032 0.000 1.600 142 H HN 0.617 nan 8.280 nan 0.000 0.527 143 Q N 2.418 122.318 119.800 0.166 0.000 2.261 143 Q HA 0.436 4.775 4.340 -0.002 0.000 0.252 143 Q C -0.363 175.694 176.000 0.096 0.000 0.915 143 Q CA -0.405 55.438 55.803 0.067 0.000 0.915 143 Q CB 1.760 30.417 28.738 -0.136 0.000 1.204 143 Q HN 0.367 nan 8.270 nan 0.000 0.421 144 L N 4.228 125.493 121.223 0.069 0.000 2.349 144 L HA 0.444 4.782 4.340 -0.002 0.000 0.278 144 L C -2.387 174.473 176.870 -0.016 0.000 0.996 144 L CA -2.455 52.396 54.840 0.020 0.000 0.825 144 L CB 1.811 43.856 42.059 -0.023 0.000 1.243 144 L HN 0.328 nan 8.230 nan 0.000 0.412 145 P HA 0.037 nan 4.420 nan 0.000 0.268 145 P C -0.472 176.805 177.300 -0.038 0.000 1.204 145 P CA 0.003 63.083 63.100 -0.033 0.000 0.768 145 P CB 0.955 32.636 31.700 -0.030 0.000 0.842 146 S N 2.792 118.470 115.700 -0.036 0.000 2.317 146 S HA 0.276 4.745 4.470 -0.002 0.000 0.144 146 S C 0.164 174.743 174.600 -0.036 0.000 1.660 146 S CA -0.498 57.679 58.200 -0.040 0.000 1.273 146 S CB -0.888 62.288 63.200 -0.039 0.000 1.330 146 S HN 0.272 nan 8.310 nan 0.000 0.395 147 N N 2.207 120.886 118.700 -0.034 0.000 2.210 147 N HA 0.171 4.910 4.740 -0.002 0.000 0.203 147 N C -0.408 175.085 175.510 -0.029 0.000 1.175 147 N CA 0.170 53.202 53.050 -0.030 0.000 0.894 147 N CB 0.784 39.256 38.487 -0.026 0.000 1.041 147 N HN 0.678 nan 8.380 nan 0.000 0.506 148 K N -0.724 119.657 120.400 -0.032 0.000 2.597 148 K HA 0.398 4.717 4.320 -0.002 0.000 0.282 148 K C -2.783 173.798 176.600 -0.033 0.000 0.975 148 K CA -1.233 55.036 56.287 -0.030 0.000 0.867 148 K CB 1.916 34.401 32.500 -0.025 0.000 1.465 148 K HN -0.391 nan 8.250 nan 0.000 0.417 149 P HA -0.281 nan 4.420 nan 0.000 0.217 149 P C 1.110 178.389 177.300 -0.034 0.000 1.151 149 P CA 1.732 64.812 63.100 -0.034 0.000 0.849 149 P CB 0.198 31.880 31.700 -0.029 0.000 0.787 150 E N 0.232 120.414 120.200 -0.030 0.000 2.110 150 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 150 E C 1.742 178.321 176.600 -0.035 0.000 0.988 150 E CA 1.222 57.605 56.400 -0.029 0.000 0.804 150 E CB -0.390 29.296 29.700 -0.024 0.000 0.745 150 E HN 0.270 nan 8.360 nan 0.000 0.458 151 E N 0.103 120.280 120.200 -0.037 0.000 2.107 151 E HA -0.134 4.214 4.350 -0.002 0.000 0.191 151 E C 2.092 178.658 176.600 -0.057 0.000 0.982 151 E CA 0.774 57.148 56.400 -0.044 0.000 0.809 151 E CB -0.111 29.565 29.700 -0.041 0.000 0.756 151 E HN 0.251 nan 8.360 nan 0.000 0.459 152 L N 1.923 123.112 121.223 -0.057 0.000 2.013 152 L HA -0.254 4.084 4.340 -0.002 0.000 0.212 152 L C 2.212 179.040 176.870 -0.069 0.000 1.073 152 L CA 2.046 56.846 54.840 -0.067 0.000 0.753 152 L CB -0.466 41.557 42.059 -0.060 0.000 0.890 152 L HN 0.101 nan 8.230 nan 0.000 0.432 153 E N -0.667 119.500 120.200 -0.055 0.000 2.058 153 E HA -0.321 4.027 4.350 -0.002 0.000 0.194 153 E C 2.067 178.635 176.600 -0.053 0.000 0.997 153 E CA 1.572 57.942 56.400 -0.049 0.000 0.801 153 E CB -0.245 29.433 29.700 -0.037 0.000 0.746 153 E HN 0.657 nan 8.360 nan 0.000 0.450 154 N N 0.453 119.122 118.700 -0.052 0.000 2.104 154 N HA -0.159 4.580 4.740 -0.002 0.000 0.190 154 N C 1.559 177.021 175.510 -0.080 0.000 1.024 154 N CA 1.731 54.749 53.050 -0.053 0.000 0.853 154 N CB -0.084 38.376 38.487 -0.045 0.000 1.008 154 N HN 0.168 nan 8.380 nan 0.000 0.424 155 N N -0.178 118.458 118.700 -0.107 0.000 2.106 155 N HA -0.097 4.642 4.740 -0.002 0.000 0.188 155 N C 1.757 177.158 175.510 -0.182 0.000 1.029 155 N CA 0.903 53.848 53.050 -0.175 0.000 0.848 155 N CB -0.675 37.698 38.487 -0.189 0.000 1.007 155 N HN 0.080 nan 8.380 nan 0.000 0.423 156 V N 1.632 121.469 119.914 -0.128 0.000 2.255 156 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 156 V C 2.096 178.148 176.094 -0.070 0.000 1.051 156 V CA 2.042 64.282 62.300 -0.100 0.000 1.018 156 V CB -0.643 31.136 31.823 -0.074 0.000 0.641 156 V HN 0.260 nan 8.190 nan 0.000 0.445 157 D N -0.722 119.645 120.400 -0.055 0.000 2.104 157 D HA -0.250 4.389 4.640 -0.002 0.000 0.194 157 D C 2.267 178.559 176.300 -0.014 0.000 0.994 157 D CA 1.866 55.850 54.000 -0.027 0.000 0.830 157 D CB -0.176 40.610 40.800 -0.023 0.000 0.959 157 D HN 0.524 nan 8.370 nan 0.000 0.452 158 Q N -0.228 119.549 119.800 -0.039 0.000 2.050 158 Q HA -0.153 4.186 4.340 -0.002 0.000 0.202 158 Q C 2.317 178.331 176.000 0.023 0.000 0.980 158 Q CA 1.449 57.242 55.803 -0.016 0.000 0.840 158 Q CB -0.149 28.549 28.738 -0.066 0.000 0.898 158 Q HN 0.429 nan 8.270 nan 0.000 0.424 159 I N 0.530 121.055 120.570 -0.075 0.000 2.286 159 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 159 I C 2.277 178.489 176.117 0.157 0.000 1.104 159 I CA 0.621 61.913 61.300 -0.014 0.000 1.397 159 I CB -0.204 37.639 38.000 -0.263 0.000 1.072 159 I HN 0.256 nan 8.210 nan 0.000 0.417 160 L N 0.674 121.941 121.223 0.073 0.000 2.042 160 L HA -0.247 4.091 4.340 -0.002 0.000 0.210 160 L C 2.558 179.495 176.870 0.112 0.000 1.076 160 L CA 1.656 56.546 54.840 0.084 0.000 0.749 160 L CB -0.557 41.523 42.059 0.035 0.000 0.893 160 L HN 0.212 nan 8.230 nan 0.000 0.432 161 K N -1.146 119.321 120.400 0.111 0.000 2.057 161 K HA -0.235 4.083 4.320 -0.002 0.000 0.206 161 K C 1.889 178.586 176.600 0.161 0.000 1.050 161 K CA 1.725 58.077 56.287 0.109 0.000 0.935 161 K CB -0.305 32.248 32.500 0.090 0.000 0.715 161 K HN 0.296 nan 8.250 nan 0.000 0.439 162 W N 1.809 123.151 121.300 0.069 0.000 2.358 162 W HA -0.159 4.499 4.660 -0.003 0.000 0.303 162 W C 1.521 178.137 176.519 0.161 0.000 1.208 162 W CA 1.377 58.797 57.345 0.125 0.000 1.274 162 W CB -0.155 29.399 29.460 0.157 0.000 1.138 162 W HN -0.080 nan 8.180 nan 0.000 0.515 163 I N 0.445 121.191 120.570 0.293 0.000 2.163 163 I HA -0.338 3.831 4.170 -0.002 0.000 0.243 163 I C 2.522 178.631 176.117 -0.013 0.000 1.085 163 I CA 2.122 63.480 61.300 0.097 0.000 1.347 163 I CB -0.811 37.303 38.000 0.189 0.000 1.044 163 I HN 0.104 nan 8.210 nan 0.000 0.408 164 E N 0.643 120.858 120.200 0.024 0.000 2.058 164 E HA -0.348 4.001 4.350 -0.002 0.000 0.194 164 E C 2.177 178.760 176.600 -0.028 0.000 0.997 164 E CA 1.722 58.128 56.400 0.010 0.000 0.801 164 E CB -0.026 29.686 29.700 0.019 0.000 0.746 164 E HN 0.326 nan 8.360 nan 0.000 0.450 165 Q N -0.142 119.615 119.800 -0.071 0.000 2.084 165 Q HA -0.179 4.160 4.340 -0.002 0.000 0.202 165 Q C 1.639 177.554 176.000 -0.143 0.000 0.978 165 Q CA 2.044 57.784 55.803 -0.105 0.000 0.844 165 Q CB -0.636 28.042 28.738 -0.101 0.000 0.898 165 Q HN 0.527 nan 8.270 nan 0.000 0.426 166 W N 0.015 121.026 121.300 -0.482 0.000 2.358 166 W HA -0.111 4.547 4.660 -0.003 0.000 0.303 166 W C 1.598 178.036 176.519 -0.134 0.000 1.208 166 W CA 1.560 58.641 57.345 -0.439 0.000 1.274 166 W CB -0.129 28.717 29.460 -1.024 0.000 1.138 166 W HN 0.174 nan 8.180 nan 0.000 0.515 167 I N 0.701 121.400 120.570 0.215 0.000 2.226 167 I HA -0.342 3.827 4.170 -0.002 0.000 0.245 167 I C 2.569 178.679 176.117 -0.011 0.000 1.100 167 I CA 1.834 63.241 61.300 0.177 0.000 1.374 167 I CB -0.695 37.391 38.000 0.143 0.000 1.057 167 I HN -0.032 nan 8.210 nan 0.000 0.413 168 K N 0.953 121.322 120.400 -0.051 0.000 2.026 168 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 168 K C 1.609 178.105 176.600 -0.174 0.000 1.048 168 K CA 2.033 58.267 56.287 -0.089 0.000 0.929 168 K CB -0.083 32.372 32.500 -0.075 0.000 0.713 168 K HN 0.213 nan 8.250 nan 0.000 0.439 169 D N -0.112 120.129 120.400 -0.265 0.000 2.219 169 D HA -0.110 4.529 4.640 -0.002 0.000 0.205 169 D C 0.778 176.660 176.300 -0.697 0.000 0.970 169 D CA 1.206 54.931 54.000 -0.458 0.000 0.851 169 D CB -0.045 40.429 40.800 -0.542 0.000 0.943 169 D HN 0.460 nan 8.370 nan 0.000 0.488 170 H N -1.130 117.608 119.070 -0.553 0.000 2.528 170 H HA 0.321 4.875 4.556 -0.003 0.000 0.282 170 H C -0.402 174.747 175.328 -0.298 0.000 1.097 170 H CA -0.198 55.505 56.048 -0.575 0.000 1.121 170 H CB 0.057 29.108 29.762 -1.186 0.000 1.590 170 H HN -0.074 nan 8.280 nan 0.000 0.553 171 N N -0.056 118.563 118.700 -0.134 0.000 2.687 171 N HA 0.156 4.894 4.740 -0.002 0.000 0.275 171 N C -0.764 174.702 175.510 -0.073 0.000 1.789 171 N CA -0.168 52.846 53.050 -0.060 0.000 0.806 171 N CB 1.245 39.727 38.487 -0.008 0.000 1.256 171 N HN 0.003 nan 8.380 nan 0.000 0.500 172 S N 0.000 115.641 115.700 -0.099 0.000 2.498 172 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 172 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 172 S CB 0.000 63.139 63.200 -0.101 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517