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 1bm3_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVQSGGG LVNPGRSLKL ScAASGFTFS SYGMSWVRQT PEKRLEWVAA DATA SEQUENCE ISGGGTYIHY PDSVKGRFTI SRDNAKNNLY LQMSSLRSED TALYYcTRHX DATA SEQUENCE XXXXXXXXXX AMDHWGQGTS VTVSAAKTTP PSVYPLAPGS AAQTNSMVTL DATA SEQUENCE GcLVKGYFPE PVTVTWNSGS LSSGVHTFPA VLQSDLYTLS SSVTVPSSPR DATA SEQUENCE PSETVTcNVA HPASSTKVDK KIVPRDC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.585 176.600 -0.024 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 V N 3.027 122.879 119.914 -0.104 0.000 2.583 2 V HA 0.071 4.191 4.120 -0.000 0.000 0.302 2 V C 0.193 176.247 176.094 -0.066 0.000 1.033 2 V CA 1.192 63.396 62.300 -0.160 0.000 1.194 2 V CB 0.172 31.541 31.823 -0.757 0.000 0.879 2 V HN 0.242 nan 8.190 nan 0.000 0.482 3 Q N 4.143 123.969 119.800 0.042 0.000 2.397 3 Q HA 0.792 5.132 4.340 -0.000 0.000 0.275 3 Q C -1.323 174.719 176.000 0.070 0.000 1.090 3 Q CA -0.491 55.335 55.803 0.038 0.000 0.809 3 Q CB 2.448 31.199 28.738 0.022 0.000 1.362 3 Q HN 0.693 nan 8.270 nan 0.000 0.431 4 L N 1.916 123.174 121.223 0.058 0.000 2.470 4 L HA 0.721 5.061 4.340 -0.000 0.000 0.268 4 L C -1.318 175.582 176.870 0.050 0.000 0.964 4 L CA -0.947 53.922 54.840 0.049 0.000 0.839 4 L CB 2.095 44.179 42.059 0.042 0.000 1.276 4 L HN 0.313 nan 8.230 nan 0.000 0.403 5 V N 2.570 122.501 119.914 0.029 0.000 2.447 5 V HA 0.354 4.473 4.120 -0.000 0.000 0.292 5 V C -0.505 175.626 176.094 0.062 0.000 1.021 5 V CA -0.635 61.694 62.300 0.049 0.000 0.850 5 V CB 1.897 33.735 31.823 0.025 0.000 1.005 5 V HN 0.708 nan 8.190 nan 0.000 0.426 6 Q N 2.594 122.460 119.800 0.110 0.000 2.227 6 Q HA 0.827 5.167 4.340 -0.000 0.000 0.245 6 Q C -0.001 176.070 176.000 0.119 0.000 0.926 6 Q CA -0.212 55.695 55.803 0.174 0.000 0.895 6 Q CB 1.913 30.813 28.738 0.269 0.000 1.230 6 Q HN 0.982 nan 8.270 nan 0.000 0.450 7 S N -1.008 114.764 115.700 0.121 0.000 2.567 7 S HA 0.733 5.203 4.470 -0.000 0.000 0.270 7 S C 0.156 174.776 174.600 0.033 0.000 1.152 7 S CA -0.258 57.977 58.200 0.060 0.000 0.835 7 S CB 1.358 64.585 63.200 0.044 0.000 1.115 7 S HN 1.202 nan 8.310 nan 0.000 0.459 8 G N -0.096 108.701 108.800 -0.005 0.000 2.184 8 G HA2 0.103 4.063 3.960 -0.000 0.000 0.206 8 G HA3 0.103 4.063 3.960 -0.000 0.000 0.206 8 G C 0.707 175.554 174.900 -0.088 0.000 0.995 8 G CA 0.124 45.196 45.100 -0.047 0.000 0.651 8 G HN 1.602 nan 8.290 nan 0.000 0.511 9 G N -0.403 108.350 108.800 -0.078 0.000 2.634 9 G HA2 0.779 4.739 3.960 -0.000 0.000 0.255 9 G HA3 0.779 4.739 3.960 -0.000 0.000 0.255 9 G C 0.544 175.400 174.900 -0.072 0.000 1.205 9 G CA 0.676 45.716 45.100 -0.099 0.000 0.884 9 G HN 1.659 nan 8.290 nan 0.000 0.549 10 G N -1.515 107.244 108.800 -0.067 0.000 2.317 10 G HA2 0.486 4.445 3.960 -0.000 0.000 0.293 10 G HA3 0.486 4.445 3.960 -0.000 0.000 0.293 10 G C -1.778 173.103 174.900 -0.031 0.000 1.287 10 G CA -0.611 44.460 45.100 -0.049 0.000 0.850 10 G HN 1.136 nan 8.290 nan 0.000 0.515 11 L N 0.831 122.047 121.223 -0.012 0.000 2.292 11 L HA 0.829 5.169 4.340 -0.000 0.000 0.284 11 L C 0.204 177.090 176.870 0.026 0.000 1.065 11 L CA -0.660 54.200 54.840 0.033 0.000 0.806 11 L CB 1.323 43.414 42.059 0.054 0.000 1.175 11 L HN 1.442 nan 8.230 nan 0.000 0.431 12 V N 3.449 123.384 119.914 0.035 0.000 2.971 12 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 12 V C -0.540 175.575 176.094 0.035 0.000 1.130 12 V CA -0.802 61.507 62.300 0.014 0.000 0.964 12 V CB 2.089 33.895 31.823 -0.028 0.000 1.029 12 V HN 0.933 nan 8.190 nan 0.000 0.427 13 N N 4.171 122.887 118.700 0.026 0.000 2.444 13 N HA 0.453 5.193 4.740 -0.000 0.000 0.255 13 N C -2.827 172.697 175.510 0.023 0.000 1.255 13 N CA -0.868 52.199 53.050 0.029 0.000 0.933 13 N CB 0.592 39.091 38.487 0.020 0.000 1.143 13 N HN 0.586 nan 8.380 nan 0.000 0.453 14 P HA 0.017 nan 4.420 nan 0.000 0.262 14 P C 0.635 177.945 177.300 0.018 0.000 1.182 14 P CA 1.002 64.118 63.100 0.026 0.000 0.761 14 P CB 0.488 32.201 31.700 0.021 0.000 0.795 15 G N 1.737 110.549 108.800 0.019 0.000 2.241 15 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 15 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 15 G C 0.605 175.506 174.900 0.002 0.000 0.998 15 G CA 0.171 45.278 45.100 0.012 0.000 0.621 15 G HN 0.651 nan 8.290 nan 0.000 0.519 16 R N 1.510 122.007 120.500 -0.005 0.000 2.697 16 R HA 0.711 5.051 4.340 -0.000 0.000 0.262 16 R C 1.041 177.317 176.300 -0.039 0.000 1.255 16 R CA 0.630 56.718 56.100 -0.021 0.000 1.136 16 R CB 0.355 30.640 30.300 -0.025 0.000 1.169 16 R HN 0.707 nan 8.270 nan 0.000 0.594 17 S N -0.573 115.089 115.700 -0.064 0.000 2.671 17 S HA 0.780 5.249 4.470 -0.000 0.000 0.299 17 S C -0.939 173.581 174.600 -0.135 0.000 1.116 17 S CA -0.880 57.259 58.200 -0.102 0.000 0.912 17 S CB 1.383 64.531 63.200 -0.086 0.000 1.130 17 S HN 0.375 nan 8.310 nan 0.000 0.501 18 L N -0.058 121.049 121.223 -0.193 0.000 2.724 18 L HA 0.500 4.840 4.340 -0.000 0.000 0.258 18 L C -1.573 175.141 176.870 -0.261 0.000 0.967 18 L CA -0.655 54.059 54.840 -0.211 0.000 0.891 18 L CB 2.380 44.284 42.059 -0.258 0.000 1.456 18 L HN 0.672 nan 8.230 nan 0.000 0.416 19 K N 3.403 123.678 120.400 -0.208 0.000 2.449 19 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 19 K C -1.098 175.399 176.600 -0.173 0.000 0.989 19 K CA -0.441 55.736 56.287 -0.182 0.000 0.916 19 K CB 1.028 33.461 32.500 -0.113 0.000 1.136 19 K HN 0.486 nan 8.250 nan 0.000 0.439 20 L N 1.430 122.483 121.223 -0.284 0.000 2.379 20 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 20 L C 0.446 177.340 176.870 0.041 0.000 1.084 20 L CA -0.491 54.201 54.840 -0.247 0.000 0.802 20 L CB 1.567 43.227 42.059 -0.666 0.000 1.175 20 L HN 0.435 nan 8.230 nan 0.000 0.448 21 S N 0.446 116.257 115.700 0.185 0.000 2.526 21 S HA 0.469 4.939 4.470 -0.000 0.000 0.293 21 S C -1.269 173.475 174.600 0.239 0.000 1.092 21 S CA -0.516 57.826 58.200 0.237 0.000 0.980 21 S CB 1.948 65.267 63.200 0.198 0.000 1.048 21 S HN 0.692 nan 8.310 nan 0.000 0.483 22 c N 3.528 122.179 118.600 0.085 0.000 2.381 22 c HA 0.824 5.394 4.570 -0.000 0.000 0.328 22 c C -0.024 173.971 174.090 -0.158 0.000 1.190 22 c CA -0.498 55.834 56.329 0.004 0.000 1.369 22 c CB -0.684 41.752 42.510 -0.123 0.000 2.029 22 c HN 0.945 nan 8.230 nan 0.000 0.448 23 A N 5.058 127.805 122.820 -0.123 0.000 2.279 23 A HA 0.731 5.051 4.320 -0.000 0.000 0.306 23 A C 0.446 177.907 177.584 -0.205 0.000 1.300 23 A CA 0.175 52.094 52.037 -0.198 0.000 0.925 23 A CB 0.279 19.208 19.000 -0.117 0.000 1.152 23 A HN 1.704 nan 8.150 nan 0.000 0.544 24 A N 2.307 124.905 122.820 -0.369 0.000 2.302 24 A HA 0.771 5.090 4.320 -0.000 0.000 0.285 24 A C 0.381 177.775 177.584 -0.317 0.000 1.105 24 A CA -0.257 51.598 52.037 -0.302 0.000 0.816 24 A CB 0.716 19.459 19.000 -0.429 0.000 1.067 24 A HN 1.118 nan 8.150 nan 0.000 0.489 25 S N -1.095 114.489 115.700 -0.194 0.000 2.562 25 S HA 0.553 5.022 4.470 -0.000 0.000 0.274 25 S C 0.271 174.871 174.600 -0.000 0.000 1.160 25 S CA 0.506 58.630 58.200 -0.126 0.000 0.933 25 S CB 1.202 64.374 63.200 -0.046 0.000 1.100 25 S HN 2.548 nan 8.310 nan 0.000 0.468 26 G N 2.230 111.019 108.800 -0.018 0.000 2.157 26 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.248 26 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.248 26 G C -0.244 174.769 174.900 0.189 0.000 0.979 26 G CA 0.772 45.914 45.100 0.070 0.000 0.650 26 G HN 1.385 nan 8.290 nan 0.000 0.529 27 F N -2.211 117.708 119.950 -0.051 0.000 2.754 27 F HA 0.804 5.331 4.527 -0.000 0.000 0.320 27 F C -0.053 175.806 175.800 0.098 0.000 1.156 27 F CA -1.282 56.709 58.000 -0.015 0.000 0.950 27 F CB 0.466 39.370 39.000 -0.159 0.000 1.388 27 F HN -0.053 nan 8.300 nan 0.000 0.485 28 T N 2.864 117.636 114.554 0.363 0.000 2.997 28 T HA 0.138 4.487 4.350 -0.000 0.000 0.311 28 T C 0.674 175.612 174.700 0.396 0.000 1.079 28 T CA -0.087 62.175 62.100 0.271 0.000 0.982 28 T CB -0.484 68.534 68.868 0.249 0.000 1.032 28 T HN 0.564 nan 8.240 nan 0.000 0.581 29 F N 3.382 123.268 119.950 -0.107 0.000 2.045 29 F HA -0.252 4.275 4.527 -0.000 0.000 0.297 29 F C 2.530 178.452 175.800 0.203 0.000 1.114 29 F CA 1.899 59.837 58.000 -0.104 0.000 1.207 29 F CB -0.655 38.168 39.000 -0.295 0.000 0.964 29 F HN 0.469 nan 8.300 nan 0.000 0.486 30 S N -0.715 115.013 115.700 0.048 0.000 2.413 30 S HA -0.225 4.245 4.470 -0.000 0.000 0.237 30 S C 2.011 176.561 174.600 -0.084 0.000 1.044 30 S CA 1.542 59.716 58.200 -0.042 0.000 1.024 30 S CB -0.518 62.703 63.200 0.036 0.000 0.829 30 S HN 0.472 nan 8.310 nan 0.000 0.475 31 S N -0.618 115.033 115.700 -0.082 0.000 2.575 31 S HA 0.234 4.704 4.470 -0.000 0.000 0.215 31 S C -0.330 173.936 174.600 -0.558 0.000 0.966 31 S CA -0.070 57.944 58.200 -0.309 0.000 0.911 31 S CB 0.090 63.057 63.200 -0.388 0.000 0.780 31 S HN 0.440 nan 8.310 nan 0.000 0.514 32 Y N 1.186 121.473 120.300 -0.022 0.000 2.377 32 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 32 Y C 0.935 176.785 175.900 -0.084 0.000 1.011 32 Y CA -1.137 56.950 58.100 -0.020 0.000 1.093 32 Y CB 0.760 39.269 38.460 0.081 0.000 1.201 32 Y HN 0.064 nan 8.280 nan 0.000 0.455 33 G N 3.359 112.238 108.800 0.131 0.000 2.527 33 G HA2 0.491 4.450 3.960 -0.000 0.000 0.248 33 G HA3 0.491 4.450 3.960 -0.000 0.000 0.248 33 G C -0.605 174.384 174.900 0.149 0.000 1.231 33 G CA -0.548 44.642 45.100 0.150 0.000 0.838 33 G HN 0.391 nan 8.290 nan 0.000 0.570 34 M N 0.232 119.901 119.600 0.115 0.000 2.501 34 M HA 0.494 4.974 4.480 -0.000 0.000 0.293 34 M C -0.609 175.692 176.300 0.002 0.000 1.192 34 M CA -0.658 54.603 55.300 -0.065 0.000 0.886 34 M CB 2.006 34.562 32.600 -0.072 0.000 1.710 34 M HN 0.474 nan 8.290 nan 0.000 0.457 35 S N 0.180 115.771 115.700 -0.181 0.000 2.595 35 S HA 0.709 5.179 4.470 -0.000 0.000 0.281 35 S C -1.997 172.491 174.600 -0.187 0.000 1.117 35 S CA -0.580 57.652 58.200 0.054 0.000 0.873 35 S CB 1.709 65.123 63.200 0.356 0.000 1.108 35 S HN 0.604 nan 8.310 nan 0.000 0.477 36 W N 1.477 122.833 121.300 0.094 0.000 2.469 36 W HA 0.691 5.351 4.660 -0.000 0.000 0.320 36 W C -0.953 175.620 176.519 0.090 0.000 1.086 36 W CA -0.337 57.069 57.345 0.100 0.000 1.211 36 W CB 1.398 30.951 29.460 0.156 0.000 1.298 36 W HN 0.306 nan 8.180 nan 0.000 0.525 37 V N 3.961 124.094 119.914 0.364 0.000 2.733 37 V HA 0.531 4.650 4.120 -0.000 0.000 0.306 37 V C -0.481 175.833 176.094 0.367 0.000 1.084 37 V CA -1.384 61.115 62.300 0.331 0.000 0.905 37 V CB 1.761 33.765 31.823 0.302 0.000 1.010 37 V HN 0.585 nan 8.190 nan 0.000 0.424 38 R N 2.852 123.459 120.500 0.178 0.000 2.711 38 R HA 0.813 5.152 4.340 -0.000 0.000 0.284 38 R C -0.809 175.546 176.300 0.091 0.000 0.968 38 R CA -0.866 55.195 56.100 -0.065 0.000 0.924 38 R CB 2.175 32.083 30.300 -0.653 0.000 1.162 38 R HN 0.653 nan 8.270 nan 0.000 0.465 39 Q N 1.937 121.781 119.800 0.073 0.000 2.348 39 Q HA 0.212 4.551 4.340 -0.000 0.000 0.265 39 Q C -0.640 175.394 176.000 0.055 0.000 0.998 39 Q CA -0.653 55.236 55.803 0.142 0.000 0.831 39 Q CB 1.842 30.735 28.738 0.258 0.000 1.251 39 Q HN 0.833 nan 8.270 nan 0.000 0.456 40 T N 0.641 115.230 114.554 0.059 0.000 2.726 40 T HA 0.281 4.631 4.350 -0.000 0.000 0.294 40 T C -1.826 172.916 174.700 0.070 0.000 1.013 40 T CA -1.297 60.837 62.100 0.057 0.000 0.996 40 T CB 0.507 69.411 68.868 0.060 0.000 1.016 40 T HN 0.445 nan 8.240 nan 0.000 0.529 41 P HA 0.050 nan 4.420 nan 0.000 0.226 41 P C 0.700 178.046 177.300 0.077 0.000 1.153 41 P CA 0.676 63.826 63.100 0.083 0.000 0.777 41 P CB -0.016 31.745 31.700 0.102 0.000 0.794 42 E N -0.490 119.752 120.200 0.071 0.000 2.476 42 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 42 E C 0.263 176.898 176.600 0.058 0.000 1.064 42 E CA 0.031 56.468 56.400 0.062 0.000 0.866 42 E CB -0.583 29.152 29.700 0.057 0.000 0.952 42 E HN 0.106 nan 8.360 nan 0.000 0.492 43 K N -0.269 120.170 120.400 0.065 0.000 3.160 43 K HA -0.253 4.067 4.320 -0.000 0.000 0.280 43 K C -0.027 176.612 176.600 0.065 0.000 1.154 43 K CA 0.302 56.628 56.287 0.066 0.000 0.822 43 K CB -1.085 31.447 32.500 0.053 0.000 1.239 43 K HN 0.022 nan 8.250 nan 0.000 0.489 44 R N 0.903 121.446 120.500 0.071 0.000 2.404 44 R HA 0.431 4.771 4.340 -0.000 0.000 0.291 44 R C -0.309 176.054 176.300 0.104 0.000 1.025 44 R CA -0.385 55.760 56.100 0.076 0.000 0.991 44 R CB 0.682 31.025 30.300 0.071 0.000 1.053 44 R HN 0.114 nan 8.270 nan 0.000 0.479 45 L N 3.710 125.007 121.223 0.124 0.000 2.289 45 L HA 0.392 4.731 4.340 -0.000 0.000 0.285 45 L C -0.262 176.722 176.870 0.190 0.000 1.049 45 L CA -0.200 54.751 54.840 0.185 0.000 0.804 45 L CB 1.513 43.701 42.059 0.216 0.000 1.195 45 L HN 0.581 nan 8.230 nan 0.000 0.428 46 E N 2.533 122.854 120.200 0.202 0.000 2.224 46 E HA 0.167 4.517 4.350 -0.000 0.000 0.265 46 E C -1.519 175.253 176.600 0.287 0.000 0.878 46 E CA -0.734 55.791 56.400 0.209 0.000 0.759 46 E CB 2.164 31.947 29.700 0.138 0.000 1.164 46 E HN 0.444 nan 8.360 nan 0.000 0.414 47 W N 4.371 125.755 121.300 0.141 0.000 2.287 47 W HA 0.266 4.926 4.660 -0.000 0.000 0.313 47 W C -0.369 176.263 176.519 0.188 0.000 1.267 47 W CA -0.202 57.242 57.345 0.164 0.000 1.201 47 W CB 0.802 30.341 29.460 0.131 0.000 1.196 47 W HN 0.338 nan 8.180 nan 0.000 0.536 48 V N 5.008 124.624 119.914 -0.497 0.000 2.922 48 V HA 0.456 4.575 4.120 -0.000 0.000 0.242 48 V C 0.688 176.328 176.094 -0.757 0.000 1.094 48 V CA 0.874 62.925 62.300 -0.416 0.000 1.106 48 V CB -0.458 31.442 31.823 0.128 0.000 0.799 48 V HN 0.765 nan 8.190 nan 0.000 0.474 49 A N -0.627 121.640 122.820 -0.922 0.000 2.590 49 A HA 0.837 5.157 4.320 -0.000 0.000 0.296 49 A C -1.222 176.434 177.584 0.120 0.000 1.050 49 A CA 0.184 51.973 52.037 -0.412 0.000 0.697 49 A CB 0.967 20.054 19.000 0.144 0.000 1.277 49 A HN 0.722 nan 8.150 nan 0.000 0.411 50 A N 1.140 124.159 122.820 0.332 0.000 2.414 50 A HA 0.864 5.184 4.320 -0.000 0.000 0.306 50 A C -1.028 176.699 177.584 0.240 0.000 1.054 50 A CA -0.385 51.917 52.037 0.442 0.000 0.724 50 A CB 1.135 20.502 19.000 0.611 0.000 1.267 50 A HN 1.445 nan 8.150 nan 0.000 0.418 51 I N 1.946 122.640 120.570 0.207 0.000 2.533 51 I HA 0.375 4.545 4.170 -0.000 0.000 0.290 51 I C 0.495 176.683 176.117 0.119 0.000 1.056 51 I CA -0.385 60.998 61.300 0.138 0.000 1.057 51 I CB 2.261 40.338 38.000 0.128 0.000 1.240 51 I HN 0.884 nan 8.210 nan 0.000 0.423 52 S N 4.512 120.278 115.700 0.110 0.000 2.593 52 S HA 0.213 4.683 4.470 -0.000 0.000 0.269 52 S C 1.303 175.917 174.600 0.024 0.000 1.334 52 S CA 0.026 58.273 58.200 0.078 0.000 1.015 52 S CB 1.507 64.777 63.200 0.116 0.000 0.912 52 S HN 0.862 nan 8.310 nan 0.000 0.541 53 G N 1.161 109.949 108.800 -0.020 0.000 2.469 53 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 53 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 53 G C 1.212 176.074 174.900 -0.063 0.000 1.136 53 G CA 0.640 45.686 45.100 -0.089 0.000 0.759 53 G HN 1.049 nan 8.290 nan 0.000 0.562 54 G N -0.635 108.167 108.800 0.004 0.000 2.712 54 G HA2 0.360 4.320 3.960 -0.000 0.000 0.212 54 G HA3 0.360 4.320 3.960 -0.000 0.000 0.212 54 G C 1.301 176.228 174.900 0.046 0.000 1.142 54 G CA 0.581 45.699 45.100 0.030 0.000 0.789 54 G HN 1.470 nan 8.290 nan 0.000 0.535 55 G N -0.662 108.174 108.800 0.061 0.000 2.160 55 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.251 55 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.251 55 G C 0.395 175.333 174.900 0.064 0.000 1.008 55 G CA 0.851 45.995 45.100 0.072 0.000 0.724 55 G HN 1.087 nan 8.290 nan 0.000 0.514 56 T N -1.153 113.439 114.554 0.063 0.000 2.859 56 T HA 0.583 4.933 4.350 -0.000 0.000 0.281 56 T C -0.023 174.701 174.700 0.041 0.000 1.005 56 T CA 0.288 62.359 62.100 -0.047 0.000 1.025 56 T CB 0.531 69.302 68.868 -0.163 0.000 0.977 56 T HN 1.390 nan 8.240 nan 0.000 0.458 57 Y N 1.893 122.163 120.300 -0.050 0.000 2.852 57 Y HA -0.079 4.471 4.550 -0.000 0.000 0.052 57 Y C -0.344 175.460 175.900 -0.160 0.000 2.087 57 Y CA -0.295 57.737 58.100 -0.113 0.000 1.143 57 Y CB -1.999 36.432 38.460 -0.047 0.000 1.819 57 Y HN 0.678 nan 8.280 nan 0.000 0.299 58 I N 4.115 124.597 120.570 -0.147 0.000 2.569 58 I HA 0.521 4.691 4.170 -0.000 0.000 0.296 58 I C -0.047 175.778 176.117 -0.487 0.000 1.028 58 I CA -0.800 60.362 61.300 -0.230 0.000 1.082 58 I CB 1.874 39.785 38.000 -0.149 0.000 1.264 58 I HN 0.470 nan 8.210 nan 0.000 0.429 59 H N 5.010 124.015 119.070 -0.107 0.000 2.768 59 H HA 0.535 5.091 4.556 -0.000 0.000 0.371 59 H C -1.631 173.644 175.328 -0.089 0.000 1.151 59 H CA -0.636 55.442 56.048 0.049 0.000 1.165 59 H CB 2.469 32.395 29.762 0.273 0.000 1.722 59 H HN 0.388 nan 8.280 nan 0.000 0.543 60 Y N 0.342 120.873 120.300 0.384 0.000 2.534 60 Y HA 0.242 4.792 4.550 -0.000 0.000 0.345 60 Y C -2.249 173.757 175.900 0.178 0.000 1.031 60 Y CA -2.074 56.080 58.100 0.089 0.000 1.022 60 Y CB 1.853 40.321 38.460 0.013 0.000 1.292 60 Y HN 0.446 nan 8.280 nan 0.000 0.459 61 P HA 0.094 nan 4.420 nan 0.000 0.274 61 P C -0.206 177.160 177.300 0.111 0.000 1.237 61 P CA -0.080 63.171 63.100 0.251 0.000 0.793 61 P CB 1.367 33.174 31.700 0.178 0.000 0.977 62 D N 0.169 120.626 120.400 0.095 0.000 2.178 62 D HA -0.134 4.505 4.640 -0.000 0.000 0.201 62 D C 1.930 178.209 176.300 -0.034 0.000 0.980 62 D CA 1.659 55.680 54.000 0.035 0.000 0.842 62 D CB -0.549 40.278 40.800 0.045 0.000 0.948 62 D HN 0.447 nan 8.370 nan 0.000 0.472 63 S N -0.113 115.558 115.700 -0.048 0.000 2.383 63 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 63 S C 2.010 176.471 174.600 -0.232 0.000 1.030 63 S CA 0.817 58.953 58.200 -0.105 0.000 1.002 63 S CB -0.367 62.783 63.200 -0.083 0.000 0.829 63 S HN 0.138 nan 8.310 nan 0.000 0.467 64 V N 0.854 120.572 119.914 -0.328 0.000 3.661 64 V HA 0.262 4.382 4.120 -0.000 0.000 0.271 64 V C 0.863 176.682 176.094 -0.459 0.000 1.315 64 V CA -0.163 61.763 62.300 -0.624 0.000 1.072 64 V CB -0.152 31.236 31.823 -0.726 0.000 0.830 64 V HN 0.349 nan 8.190 nan 0.000 0.443 65 K N 0.820 121.046 120.400 -0.289 0.000 2.453 65 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 65 K C 1.277 177.740 176.600 -0.228 0.000 1.045 65 K CA 1.063 57.183 56.287 -0.277 0.000 1.059 65 K CB 0.066 32.509 32.500 -0.094 0.000 0.901 65 K HN 0.427 nan 8.250 nan 0.000 0.475 66 G N 3.694 112.329 108.800 -0.275 0.000 2.199 66 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 66 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 66 G C 0.872 175.713 174.900 -0.098 0.000 0.982 66 G CA 0.454 45.463 45.100 -0.151 0.000 0.632 66 G HN 0.709 nan 8.290 nan 0.000 0.529 67 R N -1.272 119.174 120.500 -0.090 0.000 2.121 67 R HA 0.370 4.710 4.340 -0.000 0.000 0.206 67 R C 0.451 176.892 176.300 0.235 0.000 1.094 67 R CA 0.497 56.633 56.100 0.061 0.000 1.055 67 R CB 0.145 30.515 30.300 0.116 0.000 0.964 67 R HN 0.262 nan 8.270 nan 0.000 0.473 68 F N 0.871 120.703 119.950 -0.197 0.000 2.399 68 F HA 0.394 4.921 4.527 -0.000 0.000 0.328 68 F C 0.219 175.905 175.800 -0.190 0.000 1.084 68 F CA -1.019 56.880 58.000 -0.167 0.000 1.053 68 F CB 1.681 40.616 39.000 -0.107 0.000 1.209 68 F HN -0.259 nan 8.300 nan 0.000 0.502 69 T N 3.814 118.460 114.554 0.154 0.000 2.881 69 T HA 0.460 4.809 4.350 -0.000 0.000 0.291 69 T C -0.628 174.256 174.700 0.306 0.000 0.990 69 T CA -0.413 61.819 62.100 0.220 0.000 0.976 69 T CB 1.547 70.487 68.868 0.120 0.000 0.970 69 T HN 0.526 nan 8.240 nan 0.000 0.438 70 I N 3.528 124.380 120.570 0.470 0.000 2.428 70 I HA 0.709 4.878 4.170 -0.000 0.000 0.296 70 I C -0.125 176.185 176.117 0.321 0.000 0.985 70 I CA 0.047 61.583 61.300 0.392 0.000 1.260 70 I CB 0.783 39.018 38.000 0.392 0.000 1.389 70 I HN 0.772 nan 8.210 nan 0.000 0.484 71 S N 7.128 123.045 115.700 0.361 0.000 2.579 71 S HA 0.717 5.187 4.470 -0.000 0.000 0.272 71 S C -1.001 173.835 174.600 0.393 0.000 1.141 71 S CA -1.027 57.371 58.200 0.331 0.000 0.843 71 S CB 2.056 65.432 63.200 0.293 0.000 1.122 71 S HN 0.908 nan 8.310 nan 0.000 0.468 72 R N 0.266 120.969 120.500 0.338 0.000 2.808 72 R HA 0.720 5.060 4.340 -0.000 0.000 0.272 72 R C -2.119 174.398 176.300 0.362 0.000 0.995 72 R CA -0.695 55.617 56.100 0.353 0.000 0.917 72 R CB 1.552 32.031 30.300 0.300 0.000 1.217 72 R HN 0.582 nan 8.270 nan 0.000 0.471 73 D N 0.576 121.208 120.400 0.387 0.000 2.420 73 D HA 0.252 4.892 4.640 -0.000 0.000 0.255 73 D C -0.295 176.191 176.300 0.309 0.000 1.185 73 D CA -0.522 53.661 54.000 0.304 0.000 0.904 73 D CB 0.954 41.935 40.800 0.300 0.000 1.102 73 D HN 0.696 nan 8.370 nan 0.000 0.534 74 N N 1.678 120.559 118.700 0.302 0.000 2.443 74 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 74 N C 1.458 177.082 175.510 0.190 0.000 1.037 74 N CA 0.729 53.973 53.050 0.323 0.000 0.896 74 N CB 0.404 39.005 38.487 0.192 0.000 0.959 74 N HN 0.424 nan 8.380 nan 0.000 0.442 75 A N 1.461 124.349 122.820 0.114 0.000 1.855 75 A HA -0.031 4.289 4.320 -0.000 0.000 0.213 75 A C 1.848 179.435 177.584 0.005 0.000 1.195 75 A CA 1.039 53.109 52.037 0.055 0.000 0.610 75 A CB -0.006 19.025 19.000 0.052 0.000 0.837 75 A HN 0.117 nan 8.150 nan 0.000 0.444 76 K N -0.191 120.205 120.400 -0.007 0.000 2.404 76 K HA 0.051 4.371 4.320 -0.000 0.000 0.194 76 K C -0.558 175.910 176.600 -0.220 0.000 1.023 76 K CA 0.255 56.500 56.287 -0.070 0.000 1.094 76 K CB 0.110 32.601 32.500 -0.014 0.000 0.841 76 K HN 0.481 nan 8.250 nan 0.000 0.523 77 N N 2.127 120.624 118.700 -0.338 0.000 2.746 77 N HA -0.179 4.561 4.740 -0.000 0.000 0.250 77 N C -1.241 173.590 175.510 -1.132 0.000 1.055 77 N CA 0.621 53.086 53.050 -0.975 0.000 0.699 77 N CB -1.730 36.278 38.487 -0.799 0.000 0.919 77 N HN 0.368 nan 8.380 nan 0.000 0.548 78 N N 0.351 118.591 118.700 -0.766 0.000 2.296 78 N HA 0.446 5.186 4.740 -0.000 0.000 0.294 78 N C -0.884 174.377 175.510 -0.416 0.000 1.033 78 N CA -0.581 52.107 53.050 -0.604 0.000 0.839 78 N CB 2.115 40.344 38.487 -0.430 0.000 1.395 78 N HN 0.082 nan 8.380 nan 0.000 0.479 79 L N 3.170 124.192 121.223 -0.336 0.000 2.309 79 L HA 0.514 4.853 4.340 -0.000 0.000 0.282 79 L C -1.495 175.241 176.870 -0.223 0.000 1.036 79 L CA -0.281 54.533 54.840 -0.043 0.000 0.806 79 L CB 0.475 42.569 42.059 0.060 0.000 1.220 79 L HN 0.410 nan 8.230 nan 0.000 0.429 80 Y N 4.557 125.122 120.300 0.441 0.000 2.477 80 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 80 Y C -0.900 175.181 175.900 0.301 0.000 0.981 80 Y CA -0.901 57.405 58.100 0.343 0.000 1.033 80 Y CB 1.968 40.525 38.460 0.162 0.000 1.245 80 Y HN 0.409 nan 8.280 nan 0.000 0.455 81 L N 3.317 124.590 121.223 0.083 0.000 2.345 81 L HA 0.507 4.847 4.340 -0.000 0.000 0.274 81 L C -0.891 175.797 176.870 -0.304 0.000 0.999 81 L CA -0.679 53.950 54.840 -0.351 0.000 0.849 81 L CB 1.238 42.557 42.059 -1.234 0.000 1.220 81 L HN 0.655 nan 8.230 nan 0.000 0.422 82 Q N 4.827 124.531 119.800 -0.162 0.000 2.274 82 Q HA 0.599 4.939 4.340 -0.000 0.000 0.256 82 Q C -1.294 174.523 176.000 -0.305 0.000 0.927 82 Q CA 0.294 55.983 55.803 -0.190 0.000 0.939 82 Q CB 1.055 29.741 28.738 -0.088 0.000 1.201 82 Q HN 0.657 nan 8.270 nan 0.000 0.426 83 M N 2.363 121.705 119.600 -0.430 0.000 2.456 83 M HA 0.612 5.092 4.480 -0.000 0.000 0.324 83 M C -0.638 175.517 176.300 -0.242 0.000 1.124 83 M CA -0.757 54.182 55.300 -0.602 0.000 0.959 83 M CB 2.276 34.300 32.600 -0.960 0.000 1.692 83 M HN 0.855 nan 8.290 nan 0.000 0.444 84 S N -0.433 115.230 115.700 -0.062 0.000 2.638 84 S HA 0.574 5.044 4.470 -0.000 0.000 0.274 84 S C -0.245 174.391 174.600 0.061 0.000 1.157 84 S CA -0.738 57.453 58.200 -0.014 0.000 0.826 84 S CB 1.588 64.781 63.200 -0.011 0.000 1.139 84 S HN 0.766 nan 8.310 nan 0.000 0.474 85 S N -0.056 115.664 115.700 0.033 0.000 3.486 85 S HA -0.152 4.318 4.470 -0.000 0.000 0.371 85 S C 0.223 174.865 174.600 0.070 0.000 1.001 85 S CA 0.430 58.654 58.200 0.039 0.000 1.164 85 S CB -2.022 61.197 63.200 0.031 0.000 0.911 85 S HN 0.687 nan 8.310 nan 0.000 0.472 86 L N 0.639 121.903 121.223 0.069 0.000 2.525 86 L HA 0.186 4.526 4.340 -0.000 0.000 0.278 86 L C 1.022 177.939 176.870 0.077 0.000 1.218 86 L CA 0.657 55.553 54.840 0.094 0.000 0.878 86 L CB 0.339 42.420 42.059 0.037 0.000 1.127 86 L HN 0.313 nan 8.230 nan 0.000 0.492 87 R N 0.266 120.824 120.500 0.097 0.000 2.873 87 R HA 0.217 4.557 4.340 -0.000 0.000 0.264 87 R C 1.049 177.403 176.300 0.091 0.000 1.026 87 R CA -0.027 56.119 56.100 0.076 0.000 1.002 87 R CB 1.745 32.085 30.300 0.067 0.000 1.174 87 R HN 0.691 nan 8.270 nan 0.000 0.488 88 S N 0.520 116.264 115.700 0.073 0.000 2.402 88 S HA -0.157 4.312 4.470 -0.000 0.000 0.229 88 S C 0.965 175.623 174.600 0.096 0.000 1.021 88 S CA 1.525 59.773 58.200 0.080 0.000 0.974 88 S CB -0.235 63.000 63.200 0.059 0.000 0.800 88 S HN 0.725 nan 8.310 nan 0.000 0.484 89 E N 1.156 121.409 120.200 0.088 0.000 2.401 89 E HA -0.090 4.260 4.350 -0.000 0.000 0.199 89 E C 0.640 177.316 176.600 0.127 0.000 1.023 89 E CA 1.041 57.495 56.400 0.091 0.000 0.859 89 E CB -0.343 29.397 29.700 0.066 0.000 0.780 89 E HN 0.599 nan 8.360 nan 0.000 0.523 90 D N 1.173 121.679 120.400 0.177 0.000 2.328 90 D HA 0.001 4.640 4.640 -0.000 0.000 0.221 90 D C -0.139 176.365 176.300 0.341 0.000 1.072 90 D CA 0.323 54.500 54.000 0.296 0.000 0.850 90 D CB 0.316 41.349 40.800 0.390 0.000 0.922 90 D HN 0.006 nan 8.370 nan 0.000 0.516 91 T N 1.566 116.258 114.554 0.231 0.000 2.738 91 T HA 0.490 4.839 4.350 -0.000 0.000 0.293 91 T C 0.182 174.991 174.700 0.182 0.000 0.913 91 T CA -0.090 62.136 62.100 0.210 0.000 1.103 91 T CB 0.922 69.888 68.868 0.163 0.000 0.880 91 T HN 0.156 nan 8.240 nan 0.000 0.526 92 A N 3.449 126.399 122.820 0.215 0.000 2.483 92 A HA 0.657 4.977 4.320 -0.000 0.000 0.294 92 A C -1.955 175.689 177.584 0.099 0.000 1.077 92 A CA -0.870 51.211 52.037 0.073 0.000 0.633 92 A CB 0.678 19.598 19.000 -0.134 0.000 1.318 92 A HN 0.630 nan 8.150 nan 0.000 0.455 93 L N 0.917 122.127 121.223 -0.021 0.000 2.264 93 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 93 L C -1.561 175.206 176.870 -0.172 0.000 1.044 93 L CA -0.063 54.730 54.840 -0.079 0.000 0.807 93 L CB 0.298 42.222 42.059 -0.224 0.000 1.192 93 L HN 0.531 nan 8.230 nan 0.000 0.425 94 Y N 4.865 125.106 120.300 -0.098 0.000 2.328 94 Y HA 0.477 5.027 4.550 -0.000 0.000 0.337 94 Y C -0.512 175.471 175.900 0.137 0.000 1.008 94 Y CA 0.004 58.164 58.100 0.101 0.000 1.129 94 Y CB 0.896 39.410 38.460 0.091 0.000 1.185 94 Y HN 0.474 nan 8.280 nan 0.000 0.476 95 Y N 0.310 120.887 120.300 0.461 0.000 2.631 95 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 95 Y C 0.463 176.424 175.900 0.101 0.000 1.118 95 Y CA -0.865 57.431 58.100 0.325 0.000 1.206 95 Y CB 0.862 39.553 38.460 0.386 0.000 1.337 95 Y HN 0.618 nan 8.280 nan 0.000 0.515 96 c N -0.037 118.608 118.600 0.075 0.000 2.522 96 c HA 0.861 5.431 4.570 -0.000 0.000 0.301 96 c C -0.526 173.269 174.090 -0.491 0.000 2.987 96 c CA 0.563 56.662 56.329 -0.383 0.000 1.903 96 c CB 0.862 43.185 42.510 -0.312 0.000 2.744 96 c HN 0.988 nan 8.230 nan 0.000 0.376 97 T N -0.081 114.173 114.554 -0.499 0.000 3.105 97 T HA 0.137 4.487 4.350 -0.000 0.000 0.347 97 T C -1.253 173.128 174.700 -0.532 0.000 1.732 97 T CA -0.760 60.958 62.100 -0.635 0.000 0.997 97 T CB -0.202 68.046 68.868 -1.034 0.000 1.960 97 T HN 0.959 nan 8.240 nan 0.000 0.531 98 R N 1.063 121.274 120.500 -0.481 0.000 2.534 98 R HA 0.559 4.899 4.340 -0.000 0.000 0.301 98 R C -0.334 175.747 176.300 -0.365 0.000 0.961 98 R CA -0.765 55.096 56.100 -0.399 0.000 0.871 98 R CB 0.916 30.932 30.300 -0.473 0.000 1.170 98 R HN 0.789 nan 8.270 nan 0.000 0.446 112 M N 2.537 122.175 119.600 0.064 0.000 2.188 112 M HA 0.259 4.739 4.480 -0.000 0.000 0.354 112 M C 0.760 177.043 176.300 -0.028 0.000 1.342 112 M CA 0.138 55.332 55.300 -0.178 0.000 1.117 112 M CB 0.301 32.529 32.600 -0.621 0.000 1.670 112 M HN 0.656 nan 8.290 nan 0.000 0.466 113 D N 0.330 120.650 120.400 -0.133 0.000 2.389 113 D HA 0.027 4.667 4.640 -0.000 0.000 0.206 113 D C -0.277 175.748 176.300 -0.457 0.000 1.055 113 D CA 0.489 54.358 54.000 -0.219 0.000 0.856 113 D CB 0.036 40.688 40.800 -0.246 0.000 0.957 113 D HN 0.662 nan 8.370 nan 0.000 0.509 114 H N -1.475 117.541 119.070 -0.089 0.000 2.947 114 H HA 0.416 4.972 4.556 -0.000 0.000 0.354 114 H C -1.441 173.823 175.328 -0.106 0.000 1.085 114 H CA -0.774 55.245 56.048 -0.048 0.000 1.253 114 H CB 1.134 30.770 29.762 -0.210 0.000 1.757 114 H HN -0.110 nan 8.280 nan 0.000 0.523 115 W N 1.618 122.901 121.300 -0.029 0.000 2.689 115 W HA 0.616 5.276 4.660 -0.000 0.000 0.340 115 W C 0.677 177.213 176.519 0.028 0.000 1.060 115 W CA -0.665 56.646 57.345 -0.057 0.000 1.218 115 W CB 1.514 30.859 29.460 -0.193 0.000 1.410 115 W HN 0.710 nan 8.180 nan 0.000 0.528 116 G N 0.217 109.186 108.800 0.282 0.000 2.532 116 G HA2 0.174 4.134 3.960 -0.000 0.000 0.291 116 G HA3 0.174 4.134 3.960 -0.000 0.000 0.291 116 G C 0.231 175.364 174.900 0.390 0.000 1.349 116 G CA -0.405 44.847 45.100 0.254 0.000 1.038 116 G HN 0.563 nan 8.290 nan 0.000 0.518 117 Q N -0.844 119.131 119.800 0.292 0.000 2.311 117 Q HA 0.239 4.579 4.340 -0.000 0.000 0.203 117 Q C 1.114 177.270 176.000 0.261 0.000 0.954 117 Q CA 0.799 56.772 55.803 0.283 0.000 0.885 117 Q CB 0.140 28.973 28.738 0.160 0.000 0.963 117 Q HN 0.967 nan 8.270 nan 0.000 0.471 118 G N 0.795 109.694 108.800 0.165 0.000 2.650 118 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 118 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 118 G C -0.505 174.401 174.900 0.011 0.000 1.205 118 G CA -0.442 44.581 45.100 -0.127 0.000 0.781 118 G HN 0.106 nan 8.290 nan 0.000 0.648 119 T N -0.862 113.716 114.554 0.040 0.000 2.841 119 T HA 0.751 5.101 4.350 -0.000 0.000 0.285 119 T C 0.075 174.804 174.700 0.048 0.000 0.991 119 T CA -0.184 61.946 62.100 0.050 0.000 0.966 119 T CB 1.786 70.678 68.868 0.041 0.000 0.962 119 T HN 1.237 nan 8.240 nan 0.000 0.438 120 S N 2.037 117.751 115.700 0.023 0.000 2.513 120 S HA 0.559 5.028 4.470 -0.000 0.000 0.276 120 S C -0.010 174.609 174.600 0.032 0.000 1.254 120 S CA -0.840 57.388 58.200 0.045 0.000 1.053 120 S CB 0.984 64.195 63.200 0.019 0.000 0.958 120 S HN 0.687 nan 8.310 nan 0.000 0.491 121 V N 3.343 123.302 119.914 0.076 0.000 2.409 121 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 121 V C -0.099 176.051 176.094 0.094 0.000 1.020 121 V CA -0.516 61.800 62.300 0.026 0.000 0.848 121 V CB 1.658 33.432 31.823 -0.083 0.000 0.990 121 V HN 0.945 nan 8.190 nan 0.000 0.430 122 T N 4.530 119.126 114.554 0.070 0.000 2.791 122 T HA 0.484 4.834 4.350 -0.000 0.000 0.288 122 T C -0.351 174.422 174.700 0.122 0.000 0.999 122 T CA -0.337 61.833 62.100 0.117 0.000 0.952 122 T CB 1.487 70.431 68.868 0.127 0.000 0.938 122 T HN 0.319 nan 8.240 nan 0.000 0.444 123 V N 3.647 123.641 119.914 0.133 0.000 2.328 123 V HA 0.730 4.849 4.120 -0.000 0.000 0.278 123 V C 0.156 176.327 176.094 0.128 0.000 1.021 123 V CA -0.341 62.024 62.300 0.109 0.000 0.838 123 V CB 0.945 32.824 31.823 0.092 0.000 0.999 123 V HN 0.915 nan 8.190 nan 0.000 0.447 124 S N 3.683 119.463 115.700 0.134 0.000 2.596 124 S HA 0.753 5.223 4.470 -0.000 0.000 0.270 124 S C 0.544 175.172 174.600 0.047 0.000 1.155 124 S CA 0.255 58.514 58.200 0.099 0.000 0.827 124 S CB 2.149 65.475 63.200 0.211 0.000 1.130 124 S HN 0.825 nan 8.310 nan 0.000 0.467 125 A N 1.176 123.979 122.820 -0.027 0.000 2.220 125 A HA 0.715 5.035 4.320 -0.000 0.000 0.211 125 A C 1.112 178.645 177.584 -0.086 0.000 1.176 125 A CA 0.638 52.651 52.037 -0.039 0.000 0.834 125 A CB -0.807 18.163 19.000 -0.052 0.000 0.868 125 A HN 1.379 nan 8.150 nan 0.000 0.488 126 A N 0.476 123.165 122.820 -0.217 0.000 2.483 126 A HA 0.418 4.737 4.320 -0.000 0.000 0.238 126 A C 0.479 178.010 177.584 -0.089 0.000 1.070 126 A CA 0.055 51.864 52.037 -0.381 0.000 0.770 126 A CB 0.193 18.501 19.000 -1.153 0.000 1.008 126 A HN 0.245 nan 8.150 nan 0.000 0.497 127 K N 1.057 121.453 120.400 -0.005 0.000 2.156 127 K HA 0.320 4.640 4.320 -0.000 0.000 0.254 127 K C -0.338 176.436 176.600 0.289 0.000 0.950 127 K CA -0.284 56.092 56.287 0.148 0.000 0.849 127 K CB 1.172 33.716 32.500 0.074 0.000 1.100 127 K HN 0.739 nan 8.250 nan 0.000 0.434 128 T N 2.916 117.657 114.554 0.312 0.000 2.800 128 T HA 0.004 4.353 4.350 -0.000 0.000 0.283 128 T C -0.358 174.508 174.700 0.276 0.000 0.999 128 T CA 0.751 63.038 62.100 0.310 0.000 1.176 128 T CB -0.070 68.897 68.868 0.166 0.000 0.973 128 T HN 0.459 nan 8.240 nan 0.000 0.519 129 T N 6.320 121.081 114.554 0.345 0.000 2.991 129 T HA 0.468 4.818 4.350 -0.000 0.000 0.303 129 T C -2.729 172.112 174.700 0.236 0.000 1.015 129 T CA -1.352 60.895 62.100 0.246 0.000 1.007 129 T CB 2.101 71.091 68.868 0.202 0.000 1.034 129 T HN 0.248 nan 8.240 nan 0.000 0.446 130 P HA 0.367 nan 4.420 nan 0.000 0.276 130 P C -2.630 174.661 177.300 -0.015 0.000 1.244 130 P CA -1.784 61.352 63.100 0.060 0.000 0.801 130 P CB -0.356 31.401 31.700 0.095 0.000 1.006 131 P HA 0.098 nan 4.420 nan 0.000 0.273 131 P C -0.456 176.790 177.300 -0.090 0.000 1.250 131 P CA 0.033 63.100 63.100 -0.054 0.000 0.793 131 P CB 0.379 31.969 31.700 -0.183 0.000 1.011 132 S N 0.021 115.639 115.700 -0.136 0.000 2.530 132 S HA 0.386 4.856 4.470 -0.000 0.000 0.322 132 S C -0.368 173.880 174.600 -0.587 0.000 1.085 132 S CA -0.569 57.412 58.200 -0.365 0.000 1.096 132 S CB 0.527 63.534 63.200 -0.323 0.000 0.988 132 S HN 0.139 nan 8.310 nan 0.000 0.466 133 V N 4.969 124.539 119.914 -0.573 0.000 2.398 133 V HA 0.491 4.610 4.120 -0.000 0.000 0.286 133 V C -1.344 174.499 176.094 -0.418 0.000 1.026 133 V CA -0.585 61.484 62.300 -0.384 0.000 0.868 133 V CB 0.748 32.442 31.823 -0.215 0.000 0.982 133 V HN 0.789 nan 8.190 nan 0.000 0.443 134 Y N 5.700 126.014 120.300 0.025 0.000 2.361 134 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 134 Y C -2.380 173.553 175.900 0.054 0.000 0.965 134 Y CA -3.196 54.925 58.100 0.036 0.000 1.091 134 Y CB 2.005 40.491 38.460 0.042 0.000 1.182 134 Y HN 0.443 nan 8.280 nan 0.000 0.450 135 P HA 0.246 nan 4.420 nan 0.000 0.275 135 P C -0.861 176.541 177.300 0.170 0.000 1.227 135 P CA -0.159 63.043 63.100 0.170 0.000 0.781 135 P CB 1.178 32.956 31.700 0.129 0.000 0.906 136 L N 2.106 123.436 121.223 0.179 0.000 2.366 136 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 136 L C 0.327 177.268 176.870 0.118 0.000 1.010 136 L CA -0.787 54.133 54.840 0.134 0.000 0.879 136 L CB 1.238 43.382 42.059 0.142 0.000 1.228 136 L HN 0.329 nan 8.230 nan 0.000 0.439 137 A N 5.114 127.987 122.820 0.089 0.000 2.301 137 A HA 0.834 5.154 4.320 -0.000 0.000 0.312 137 A C -2.210 175.404 177.584 0.050 0.000 1.182 137 A CA -1.389 50.691 52.037 0.073 0.000 0.826 137 A CB 0.359 19.397 19.000 0.063 0.000 1.134 137 A HN 0.414 nan 8.150 nan 0.000 0.501 138 P HA 0.080 nan 4.420 nan 0.000 0.269 138 P C 0.431 177.745 177.300 0.023 0.000 1.217 138 P CA 0.163 63.279 63.100 0.027 0.000 0.783 138 P CB 0.454 32.166 31.700 0.019 0.000 0.898 139 G N 0.961 109.771 108.800 0.017 0.000 2.821 139 G HA2 0.110 4.070 3.960 -0.000 0.000 0.289 139 G HA3 0.110 4.070 3.960 -0.000 0.000 0.289 139 G C 0.582 175.489 174.900 0.012 0.000 0.771 139 G CA -0.397 44.711 45.100 0.013 0.000 1.908 139 G HN 0.398 nan 8.290 nan 0.000 0.539 140 S N 0.524 116.233 115.700 0.014 0.000 3.530 140 S HA 0.157 4.627 4.470 -0.000 0.000 0.197 140 S C 1.472 176.078 174.600 0.010 0.000 0.922 140 S CA 0.527 58.735 58.200 0.013 0.000 1.124 140 S CB -0.215 62.995 63.200 0.017 0.000 1.401 140 S HN 0.949 nan 8.310 nan 0.000 0.464 141 A N 0.428 123.253 122.820 0.008 0.000 1.472 141 A HA 0.645 4.965 4.320 -0.000 0.000 0.214 141 A C 0.848 178.435 177.584 0.005 0.000 1.836 141 A CA 0.230 52.271 52.037 0.006 0.000 1.436 141 A CB -0.420 18.584 19.000 0.006 0.000 1.362 141 A HN 0.630 nan 8.150 nan 0.000 0.359 142 A N 1.203 124.027 122.820 0.006 0.000 2.981 142 A HA 0.543 4.863 4.320 -0.000 0.000 0.280 142 A C 0.154 177.741 177.584 0.005 0.000 1.743 142 A CA 0.844 52.884 52.037 0.005 0.000 1.430 142 A CB -1.028 17.974 19.000 0.005 0.000 1.085 142 A HN 0.834 nan 8.150 nan 0.000 0.597 143 Q N -0.833 118.969 119.800 0.004 0.000 2.694 143 Q HA 0.706 5.046 4.340 -0.000 0.000 0.353 143 Q C 0.071 176.072 176.000 0.002 0.000 0.704 143 Q CA 0.019 55.824 55.803 0.003 0.000 0.917 143 Q CB 0.397 29.137 28.738 0.003 0.000 1.208 143 Q HN 0.469 nan 8.270 nan 0.000 0.503 144 T N -3.775 110.779 114.554 0.001 0.000 3.978 144 T HA 0.166 4.516 4.350 -0.000 0.000 0.312 144 T C 0.098 174.798 174.700 -0.000 0.000 0.873 144 T CA 0.226 62.327 62.100 0.001 0.000 1.238 144 T CB -0.903 67.966 68.868 0.001 0.000 0.981 144 T HN 0.472 nan 8.240 nan 0.000 0.468 145 N N 0.686 119.384 118.700 -0.002 0.000 2.593 145 N HA 0.587 5.326 4.740 -0.000 0.000 0.304 145 N C -0.612 174.895 175.510 -0.005 0.000 1.296 145 N CA -0.295 52.753 53.050 -0.003 0.000 0.950 145 N CB 1.392 39.877 38.487 -0.003 0.000 1.127 145 N HN 0.242 nan 8.380 nan 0.000 0.587 146 S N 1.009 116.706 115.700 -0.006 0.000 3.363 146 S HA 0.491 4.961 4.470 -0.000 0.000 0.267 146 S C -1.147 173.446 174.600 -0.013 0.000 1.288 146 S CA -0.075 58.120 58.200 -0.009 0.000 0.948 146 S CB -0.932 62.264 63.200 -0.008 0.000 1.397 146 S HN 0.401 nan 8.310 nan 0.000 0.493 147 M N 3.736 123.327 119.600 -0.015 0.000 2.798 147 M HA 0.114 4.593 4.480 -0.000 0.000 0.101 147 M C -1.550 174.738 176.300 -0.020 0.000 0.864 147 M CA -0.004 55.283 55.300 -0.021 0.000 0.617 147 M CB -0.038 32.551 32.600 -0.017 0.000 2.969 147 M HN 0.216 nan 8.290 nan 0.000 0.264 148 V N 1.749 121.646 119.914 -0.028 0.000 2.483 148 V HA 0.834 4.954 4.120 -0.000 0.000 0.295 148 V C 0.064 176.129 176.094 -0.048 0.000 1.035 148 V CA -0.104 62.180 62.300 -0.026 0.000 0.896 148 V CB 2.414 34.226 31.823 -0.019 0.000 0.986 148 V HN 0.705 nan 8.190 nan 0.000 0.447 149 T N 6.885 121.415 114.554 -0.041 0.000 2.772 149 T HA 0.573 4.922 4.350 -0.000 0.000 0.288 149 T C -0.593 174.075 174.700 -0.053 0.000 0.994 149 T CA -0.340 61.722 62.100 -0.064 0.000 0.951 149 T CB 0.953 69.806 68.868 -0.025 0.000 0.933 149 T HN 0.181 nan 8.240 nan 0.000 0.447 150 L N 2.269 123.432 121.223 -0.101 0.000 2.376 150 L HA 0.973 5.313 4.340 -0.000 0.000 0.267 150 L C 0.917 177.775 176.870 -0.020 0.000 1.035 150 L CA -0.334 54.480 54.840 -0.042 0.000 0.800 150 L CB 1.016 43.059 42.059 -0.027 0.000 1.290 150 L HN 0.842 nan 8.230 nan 0.000 0.462 151 G N -1.536 107.385 108.800 0.201 0.000 2.600 151 G HA2 0.542 4.502 3.960 -0.000 0.000 0.293 151 G HA3 0.542 4.502 3.960 -0.000 0.000 0.293 151 G C -2.194 173.032 174.900 0.542 0.000 1.408 151 G CA -0.327 44.992 45.100 0.366 0.000 0.782 151 G HN 0.609 nan 8.290 nan 0.000 0.482 152 c N 0.393 119.286 118.600 0.489 0.000 2.551 152 c HA 0.698 5.268 4.570 -0.000 0.000 0.332 152 c C -0.510 173.724 174.090 0.239 0.000 1.139 152 c CA -0.631 55.873 56.329 0.292 0.000 1.328 152 c CB 0.527 43.111 42.510 0.122 0.000 1.903 152 c HN 0.745 nan 8.230 nan 0.000 0.459 153 L N 5.492 126.847 121.223 0.219 0.000 2.307 153 L HA 0.763 5.103 4.340 -0.000 0.000 0.284 153 L C -0.971 176.019 176.870 0.199 0.000 1.023 153 L CA -0.243 54.738 54.840 0.235 0.000 0.810 153 L CB 1.635 43.855 42.059 0.268 0.000 1.231 153 L HN 0.492 nan 8.230 nan 0.000 0.423 154 V N 5.113 125.142 119.914 0.191 0.000 2.289 154 V HA 0.342 4.462 4.120 -0.000 0.000 0.272 154 V C -0.125 176.133 176.094 0.273 0.000 1.026 154 V CA -0.683 61.708 62.300 0.151 0.000 0.807 154 V CB 1.241 33.112 31.823 0.081 0.000 1.044 154 V HN 0.685 nan 8.190 nan 0.000 0.443 155 K N 2.856 123.389 120.400 0.222 0.000 2.156 155 K HA 0.706 5.026 4.320 -0.000 0.000 0.254 155 K C 0.724 177.433 176.600 0.181 0.000 0.950 155 K CA 0.278 56.697 56.287 0.220 0.000 0.849 155 K CB 1.682 34.351 32.500 0.282 0.000 1.100 155 K HN 0.901 nan 8.250 nan 0.000 0.434 156 G N 3.297 112.165 108.800 0.112 0.000 2.363 156 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.286 156 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.286 156 G C -0.914 174.060 174.900 0.123 0.000 0.975 156 G CA 1.085 46.226 45.100 0.069 0.000 1.309 156 G HN 0.631 nan 8.290 nan 0.000 0.491 157 Y N -1.260 119.090 120.300 0.082 0.000 2.576 157 Y HA 0.880 5.429 4.550 -0.000 0.000 0.346 157 Y C -0.771 175.317 175.900 0.314 0.000 1.018 157 Y CA -3.183 54.935 58.100 0.030 0.000 1.050 157 Y CB 1.601 39.891 38.460 -0.283 0.000 1.280 157 Y HN 0.478 nan 8.280 nan 0.000 0.474 158 F N 3.113 123.275 119.950 0.353 0.000 2.639 158 F HA 0.656 5.183 4.527 -0.000 0.000 0.320 158 F C -3.034 173.058 175.800 0.486 0.000 1.128 158 F CA -2.029 56.216 58.000 0.408 0.000 1.037 158 F CB 2.305 41.431 39.000 0.211 0.000 1.288 158 F HN 0.430 nan 8.300 nan 0.000 0.463 159 P HA 0.352 nan 4.420 nan 0.000 0.349 159 P C -1.069 176.173 177.300 -0.096 0.000 1.263 159 P CA -0.254 62.325 63.100 -0.869 0.000 0.783 159 P CB 1.082 32.040 31.700 -1.236 0.000 1.657 160 E N -0.325 119.720 120.200 -0.259 0.000 2.283 160 E HA 0.422 4.772 4.350 -0.000 0.000 0.271 160 E C -1.896 174.638 176.600 -0.109 0.000 1.031 160 E CA -1.129 55.174 56.400 -0.161 0.000 0.868 160 E CB -0.083 29.428 29.700 -0.316 0.000 1.094 160 E HN 0.362 nan 8.360 nan 0.000 0.401 161 P HA 0.455 nan 4.420 nan 0.000 0.319 161 P C -0.996 176.271 177.300 -0.055 0.000 1.291 161 P CA -0.732 62.333 63.100 -0.058 0.000 0.817 161 P CB 0.954 32.616 31.700 -0.063 0.000 1.349 162 V N -1.152 118.682 119.914 -0.133 0.000 2.914 162 V HA 0.527 4.647 4.120 -0.000 0.000 0.314 162 V C -0.399 175.614 176.094 -0.135 0.000 1.084 162 V CA -0.314 61.856 62.300 -0.217 0.000 0.963 162 V CB 2.274 33.767 31.823 -0.550 0.000 1.025 162 V HN 0.550 nan 8.190 nan 0.000 0.432 163 T N 2.773 117.253 114.554 -0.122 0.000 2.792 163 T HA 0.635 4.985 4.350 -0.000 0.000 0.280 163 T C -0.787 173.849 174.700 -0.108 0.000 0.990 163 T CA -0.263 61.784 62.100 -0.088 0.000 0.960 163 T CB 1.431 70.256 68.868 -0.071 0.000 0.939 163 T HN 0.384 nan 8.240 nan 0.000 0.439 164 V N 4.163 124.023 119.914 -0.091 0.000 2.513 164 V HA 0.735 4.854 4.120 -0.000 0.000 0.299 164 V C 0.241 176.253 176.094 -0.136 0.000 1.035 164 V CA -0.853 61.359 62.300 -0.145 0.000 0.889 164 V CB 1.875 33.625 31.823 -0.122 0.000 0.988 164 V HN 1.063 nan 8.190 nan 0.000 0.440 165 T N 0.049 114.462 114.554 -0.235 0.000 2.916 165 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 165 T C -1.324 173.218 174.700 -0.263 0.000 1.055 165 T CA -0.611 61.410 62.100 -0.132 0.000 1.009 165 T CB 1.664 70.493 68.868 -0.064 0.000 1.118 165 T HN 0.523 nan 8.240 nan 0.000 0.497 166 W N 1.827 123.117 121.300 -0.016 0.000 2.318 166 W HA 0.523 5.183 4.660 -0.000 0.000 0.315 166 W C 0.626 177.138 176.519 -0.012 0.000 1.033 166 W CA -0.171 57.167 57.345 -0.011 0.000 1.275 166 W CB 0.642 30.094 29.460 -0.013 0.000 1.250 166 W HN 0.843 nan 8.180 nan 0.000 0.421 167 N N 2.024 120.813 118.700 0.147 0.000 2.747 167 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 167 N C -0.060 175.475 175.510 0.041 0.000 1.107 167 N CA 1.739 54.843 53.050 0.090 0.000 0.707 167 N CB -1.428 37.139 38.487 0.133 0.000 1.054 167 N HN 0.416 nan 8.380 nan 0.000 0.555 168 S N -2.447 113.257 115.700 0.008 0.000 3.968 168 S HA -0.016 4.454 4.470 -0.000 0.000 0.373 168 S C 1.280 175.887 174.600 0.013 0.000 0.974 168 S CA 1.431 59.629 58.200 -0.005 0.000 1.124 168 S CB -1.580 61.615 63.200 -0.008 0.000 0.862 168 S HN 1.601 nan 8.310 nan 0.000 0.492 169 G N -0.010 108.806 108.800 0.026 0.000 2.353 169 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.258 169 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.258 169 G C 1.129 176.056 174.900 0.044 0.000 1.013 169 G CA 1.092 46.213 45.100 0.035 0.000 0.622 169 G HN 1.460 nan 8.290 nan 0.000 0.535 170 S N 0.027 115.753 115.700 0.043 0.000 2.381 170 S HA -0.090 4.380 4.470 -0.000 0.000 0.230 170 S C 1.284 175.909 174.600 0.040 0.000 1.052 170 S CA 1.292 59.515 58.200 0.038 0.000 1.068 170 S CB -0.128 63.096 63.200 0.039 0.000 0.918 170 S HN 0.555 nan 8.310 nan 0.000 0.448 171 L N 2.300 123.565 121.223 0.070 0.000 2.312 171 L HA 0.223 4.563 4.340 -0.000 0.000 0.287 171 L C 0.149 177.052 176.870 0.054 0.000 1.091 171 L CA -0.291 54.584 54.840 0.058 0.000 0.846 171 L CB 0.761 42.880 42.059 0.101 0.000 1.219 171 L HN 0.211 nan 8.230 nan 0.000 0.439 172 S N -0.734 114.971 115.700 0.008 0.000 2.604 172 S HA 0.051 4.520 4.470 -0.000 0.000 0.235 172 S C 0.517 175.083 174.600 -0.057 0.000 1.043 172 S CA -0.350 57.845 58.200 -0.007 0.000 0.997 172 S CB 0.611 63.811 63.200 -0.001 0.000 0.956 172 S HN 0.630 nan 8.310 nan 0.000 0.535 173 S N 0.985 116.647 115.700 -0.062 0.000 2.475 173 S HA 0.695 5.165 4.470 -0.000 0.000 0.281 173 S C 1.044 175.563 174.600 -0.135 0.000 1.198 173 S CA 0.287 58.435 58.200 -0.087 0.000 1.063 173 S CB 1.163 64.328 63.200 -0.059 0.000 0.972 173 S HN 0.776 nan 8.310 nan 0.000 0.486 174 G N 2.109 110.795 108.800 -0.190 0.000 2.784 174 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.204 174 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.204 174 G C 0.285 174.937 174.900 -0.414 0.000 1.300 174 G CA -0.176 44.771 45.100 -0.255 0.000 0.863 174 G HN 2.029 nan 8.290 nan 0.000 0.541 175 V N 2.739 122.435 119.914 -0.363 0.000 2.644 175 V HA 0.465 4.584 4.120 -0.000 0.000 0.305 175 V C 0.029 175.873 176.094 -0.416 0.000 1.053 175 V CA 0.772 62.864 62.300 -0.347 0.000 1.186 175 V CB 0.135 31.850 31.823 -0.181 0.000 0.895 175 V HN 0.608 nan 8.190 nan 0.000 0.490 176 H N 3.280 122.256 119.070 -0.156 0.000 2.800 176 H HA 0.483 5.039 4.556 -0.000 0.000 0.322 176 H C -0.385 174.696 175.328 -0.411 0.000 0.979 176 H CA -0.520 55.339 56.048 -0.314 0.000 1.277 176 H CB 1.633 31.101 29.762 -0.490 0.000 1.484 176 H HN 0.746 nan 8.280 nan 0.000 0.512 177 T N 4.690 119.122 114.554 -0.203 0.000 2.756 177 T HA 0.225 4.575 4.350 -0.000 0.000 0.290 177 T C -0.308 174.249 174.700 -0.238 0.000 0.985 177 T CA -0.656 61.369 62.100 -0.125 0.000 0.955 177 T CB -0.037 68.858 68.868 0.046 0.000 0.930 177 T HN 0.242 nan 8.240 nan 0.000 0.451 178 F N 4.540 124.568 119.950 0.131 0.000 2.456 178 F HA 0.331 4.857 4.527 -0.000 0.000 0.358 178 F C -1.561 174.299 175.800 0.100 0.000 1.095 178 F CA -2.428 55.630 58.000 0.097 0.000 1.216 178 F CB -0.210 38.843 39.000 0.088 0.000 1.125 178 F HN 0.335 nan 8.300 nan 0.000 0.549 179 P HA 0.040 nan 4.420 nan 0.000 0.269 179 P C -0.657 176.766 177.300 0.206 0.000 1.211 179 P CA -0.261 62.943 63.100 0.172 0.000 0.781 179 P CB 0.423 32.208 31.700 0.141 0.000 0.877 180 A N 1.746 124.677 122.820 0.186 0.000 2.407 180 A HA 0.417 4.737 4.320 -0.000 0.000 0.248 180 A C -0.373 177.375 177.584 0.272 0.000 1.082 180 A CA -0.132 52.045 52.037 0.232 0.000 0.785 180 A CB 0.092 19.175 19.000 0.139 0.000 1.020 180 A HN 0.353 nan 8.150 nan 0.000 0.489 181 V N 3.360 123.436 119.914 0.269 0.000 2.483 181 V HA 0.259 4.379 4.120 -0.000 0.000 0.297 181 V C -0.625 175.521 176.094 0.086 0.000 1.027 181 V CA -0.520 61.883 62.300 0.172 0.000 0.855 181 V CB 1.472 33.354 31.823 0.098 0.000 0.995 181 V HN 0.810 nan 8.190 nan 0.000 0.424 182 L N 6.343 127.544 121.223 -0.037 0.000 2.342 182 L HA 0.431 4.771 4.340 -0.000 0.000 0.285 182 L C 0.385 177.142 176.870 -0.189 0.000 1.095 182 L CA 0.103 54.743 54.840 -0.334 0.000 0.843 182 L CB 1.048 42.822 42.059 -0.475 0.000 1.201 182 L HN 0.832 nan 8.230 nan 0.000 0.445 183 Q N 2.731 122.415 119.800 -0.194 0.000 2.730 183 Q HA 0.492 4.832 4.340 -0.000 0.000 0.244 183 Q C -0.107 175.804 176.000 -0.149 0.000 1.176 183 Q CA -0.375 55.356 55.803 -0.121 0.000 1.024 183 Q CB 0.132 28.826 28.738 -0.074 0.000 1.215 183 Q HN 0.539 nan 8.270 nan 0.000 0.542 184 S N 1.740 117.347 115.700 -0.156 0.000 3.371 184 S HA -0.230 4.240 4.470 -0.000 0.000 0.353 184 S C -0.295 174.185 174.600 -0.200 0.000 0.849 184 S CA 0.888 58.994 58.200 -0.157 0.000 1.356 184 S CB -1.469 61.669 63.200 -0.104 0.000 1.217 184 S HN 0.938 nan 8.310 nan 0.000 0.559 185 D N -0.657 119.571 120.400 -0.286 0.000 2.811 185 D HA -0.195 4.445 4.640 -0.000 0.000 0.231 185 D C -0.391 175.681 176.300 -0.380 0.000 1.157 185 D CA 1.616 55.364 54.000 -0.420 0.000 0.716 185 D CB -0.933 39.597 40.800 -0.450 0.000 1.077 185 D HN 0.699 nan 8.370 nan 0.000 0.428 186 L N -0.524 120.520 121.223 -0.299 0.000 2.455 186 L HA 0.537 4.876 4.340 -0.000 0.000 0.264 186 L C -0.382 176.289 176.870 -0.331 0.000 0.968 186 L CA -1.148 53.580 54.840 -0.187 0.000 0.827 186 L CB 1.287 43.290 42.059 -0.094 0.000 1.317 186 L HN -0.175 nan 8.230 nan 0.000 0.407 187 Y N 0.272 120.359 120.300 -0.356 0.000 2.354 187 Y HA 0.645 5.195 4.550 -0.000 0.000 0.322 187 Y C 0.428 176.069 175.900 -0.431 0.000 1.253 187 Y CA -0.285 57.530 58.100 -0.474 0.000 1.272 187 Y CB 2.106 40.026 38.460 -0.900 0.000 1.255 187 Y HN 0.412 nan 8.280 nan 0.000 0.500 188 T N 3.461 118.024 114.554 0.014 0.000 2.886 188 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 188 T C -1.531 173.295 174.700 0.210 0.000 1.012 188 T CA -0.647 61.519 62.100 0.110 0.000 0.982 188 T CB 1.235 70.158 68.868 0.092 0.000 1.018 188 T HN 0.535 nan 8.240 nan 0.000 0.451 189 L N 2.331 123.727 121.223 0.288 0.000 2.376 189 L HA 0.886 5.226 4.340 -0.000 0.000 0.258 189 L C -1.022 176.003 176.870 0.259 0.000 1.013 189 L CA -0.438 54.577 54.840 0.292 0.000 0.822 189 L CB 2.136 44.406 42.059 0.352 0.000 1.388 189 L HN 0.805 nan 8.230 nan 0.000 0.413 190 S N 1.151 117.026 115.700 0.292 0.000 2.569 190 S HA 0.817 5.287 4.470 -0.000 0.000 0.280 190 S C -0.968 173.907 174.600 0.458 0.000 1.111 190 S CA -0.698 57.694 58.200 0.320 0.000 0.887 190 S CB 1.787 65.127 63.200 0.235 0.000 1.095 190 S HN 0.670 nan 8.310 nan 0.000 0.476 191 S N 0.768 116.747 115.700 0.464 0.000 2.541 191 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 191 S C -0.956 173.986 174.600 0.570 0.000 1.112 191 S CA -0.431 58.091 58.200 0.537 0.000 0.925 191 S CB 1.424 65.004 63.200 0.633 0.000 1.067 191 S HN 1.398 nan 8.310 nan 0.000 0.479 192 S N 2.261 118.186 115.700 0.375 0.000 2.542 192 S HA 0.850 5.320 4.470 -0.000 0.000 0.293 192 S C -1.186 173.196 174.600 -0.364 0.000 1.089 192 S CA -0.702 57.552 58.200 0.091 0.000 0.961 192 S CB 1.616 64.963 63.200 0.245 0.000 1.062 192 S HN 0.817 nan 8.310 nan 0.000 0.483 193 V N 1.771 121.263 119.914 -0.703 0.000 2.709 193 V HA 0.711 4.830 4.120 -0.000 0.000 0.308 193 V C -0.960 174.886 176.094 -0.414 0.000 1.062 193 V CA -0.203 61.634 62.300 -0.772 0.000 0.901 193 V CB 2.360 33.363 31.823 -1.367 0.000 1.003 193 V HN 1.128 nan 8.190 nan 0.000 0.425 194 T N 6.136 120.518 114.554 -0.287 0.000 2.788 194 T HA 0.561 4.911 4.350 -0.000 0.000 0.296 194 T C -0.454 174.164 174.700 -0.138 0.000 1.009 194 T CA -0.236 61.763 62.100 -0.169 0.000 0.949 194 T CB 1.017 69.820 68.868 -0.109 0.000 0.946 194 T HN 0.935 nan 8.240 nan 0.000 0.453 195 V N 2.130 121.978 119.914 -0.110 0.000 2.919 195 V HA 0.890 5.010 4.120 -0.000 0.000 0.316 195 V C -2.946 173.120 176.094 -0.047 0.000 1.077 195 V CA -3.279 58.977 62.300 -0.072 0.000 0.977 195 V CB 1.907 33.691 31.823 -0.064 0.000 1.039 195 V HN 0.426 nan 8.190 nan 0.000 0.441 196 P HA 0.244 nan 4.420 nan 0.000 0.274 196 P C 0.347 177.638 177.300 -0.016 0.000 1.237 196 P CA -0.206 62.882 63.100 -0.021 0.000 0.793 196 P CB 0.719 32.408 31.700 -0.017 0.000 0.977 197 S N -0.502 115.192 115.700 -0.011 0.000 3.237 197 S HA 0.101 4.571 4.470 -0.000 0.000 0.255 197 S C -0.208 174.391 174.600 -0.002 0.000 1.127 197 S CA -0.149 58.047 58.200 -0.006 0.000 1.254 197 S CB -1.698 61.500 63.200 -0.004 0.000 1.022 197 S HN 0.368 nan 8.310 nan 0.000 0.477 198 S N 0.445 116.143 115.700 -0.003 0.000 2.769 198 S HA 0.330 4.800 4.470 -0.000 0.000 0.150 198 S C -3.304 171.296 174.600 -0.000 0.000 1.034 198 S CA -1.062 57.139 58.200 0.000 0.000 1.096 198 S CB 0.723 63.923 63.200 0.000 0.000 1.567 198 S HN 0.327 nan 8.310 nan 0.000 0.435 199 P HA 0.558 nan 4.420 nan 0.000 0.297 199 P C -0.083 177.222 177.300 0.008 0.000 1.319 199 P CA -0.566 62.540 63.100 0.010 0.000 0.810 199 P CB 0.993 32.705 31.700 0.019 0.000 0.947 200 R N 4.294 124.801 120.500 0.011 0.000 2.917 200 R HA 0.424 4.764 4.340 -0.000 0.000 0.220 200 R C -1.522 174.790 176.300 0.019 0.000 1.485 200 R CA -2.245 53.862 56.100 0.013 0.000 1.037 200 R CB -0.275 30.030 30.300 0.009 0.000 1.929 200 R HN 0.148 nan 8.270 nan 0.000 0.526 201 P HA -0.125 nan 4.420 nan 0.000 0.223 201 P C 0.786 178.098 177.300 0.021 0.000 1.140 201 P CA 1.238 64.352 63.100 0.024 0.000 0.783 201 P CB -0.062 31.650 31.700 0.021 0.000 0.759 202 S N -1.000 114.710 115.700 0.017 0.000 2.422 202 S HA -0.224 4.245 4.470 -0.000 0.000 0.241 202 S C 0.813 175.423 174.600 0.017 0.000 1.076 202 S CA 1.617 59.826 58.200 0.014 0.000 1.066 202 S CB -0.488 62.718 63.200 0.011 0.000 0.890 202 S HN 0.383 nan 8.310 nan 0.000 0.465 203 E N -1.718 118.495 120.200 0.022 0.000 2.394 203 E HA 0.426 4.775 4.350 -0.000 0.000 0.266 203 E C -1.257 175.364 176.600 0.035 0.000 1.065 203 E CA -0.558 55.857 56.400 0.025 0.000 0.885 203 E CB 1.150 30.864 29.700 0.024 0.000 1.659 203 E HN -0.091 nan 8.360 nan 0.000 0.462 204 T N 0.674 115.251 114.554 0.039 0.000 2.889 204 T HA 0.542 4.892 4.350 -0.000 0.000 0.291 204 T C -0.852 173.891 174.700 0.073 0.000 0.995 204 T CA -0.467 61.664 62.100 0.051 0.000 1.092 204 T CB 0.636 69.529 68.868 0.041 0.000 0.954 204 T HN 0.144 nan 8.240 nan 0.000 0.506 205 V N 2.479 122.455 119.914 0.104 0.000 2.668 205 V HA 0.634 4.754 4.120 -0.000 0.000 0.304 205 V C -0.114 176.089 176.094 0.183 0.000 1.071 205 V CA -0.820 61.586 62.300 0.176 0.000 0.894 205 V CB 2.037 33.993 31.823 0.222 0.000 1.008 205 V HN 0.972 nan 8.190 nan 0.000 0.425 206 T N 3.946 118.607 114.554 0.177 0.000 2.879 206 T HA 0.464 4.813 4.350 -0.000 0.000 0.290 206 T C -0.400 174.217 174.700 -0.138 0.000 0.993 206 T CA -0.404 61.720 62.100 0.040 0.000 0.975 206 T CB 0.794 69.668 68.868 0.009 0.000 0.981 206 T HN 1.123 nan 8.240 nan 0.000 0.439 207 c N 4.978 123.343 118.600 -0.393 0.000 2.350 207 c HA 0.852 5.422 4.570 -0.000 0.000 0.348 207 c C -0.305 173.504 174.090 -0.470 0.000 1.260 207 c CA -0.799 54.984 56.329 -0.910 0.000 1.966 207 c CB -0.985 40.568 42.510 -1.595 0.000 2.380 207 c HN 0.941 nan 8.230 nan 0.000 0.535 208 N N 2.343 120.783 118.700 -0.434 0.000 2.354 208 N HA 0.602 5.342 4.740 -0.000 0.000 0.287 208 N C -0.939 174.423 175.510 -0.246 0.000 1.016 208 N CA -0.637 52.257 53.050 -0.260 0.000 0.871 208 N CB 2.064 40.446 38.487 -0.176 0.000 1.299 208 N HN 0.893 nan 8.380 nan 0.000 0.482 209 V N 0.184 119.978 119.914 -0.200 0.000 2.656 209 V HA 0.944 5.064 4.120 -0.000 0.000 0.307 209 V C -1.170 174.843 176.094 -0.134 0.000 1.051 209 V CA -0.667 61.525 62.300 -0.179 0.000 0.893 209 V CB 1.252 32.953 31.823 -0.203 0.000 0.999 209 V HN 0.835 nan 8.190 nan 0.000 0.426 210 A N 4.440 127.190 122.820 -0.118 0.000 2.343 210 A HA 0.648 4.968 4.320 -0.000 0.000 0.316 210 A C -0.701 176.850 177.584 -0.056 0.000 1.104 210 A CA -0.549 51.442 52.037 -0.077 0.000 0.768 210 A CB 0.913 19.871 19.000 -0.070 0.000 1.213 210 A HN 1.173 nan 8.150 nan 0.000 0.456 211 H N 4.297 123.271 119.070 -0.161 0.000 2.486 211 H HA 0.233 4.789 4.556 -0.000 0.000 0.239 211 H C -1.997 173.266 175.328 -0.109 0.000 1.480 211 H CA -2.084 53.863 56.048 -0.169 0.000 1.324 211 H CB 0.849 30.516 29.762 -0.157 0.000 1.486 211 H HN 0.405 nan 8.280 nan 0.000 0.544 212 P HA -0.284 nan 4.420 nan 0.000 0.222 212 P C 1.336 178.465 177.300 -0.284 0.000 1.159 212 P CA 2.430 65.415 63.100 -0.192 0.000 0.920 212 P CB 0.172 31.776 31.700 -0.159 0.000 0.793 213 A N -1.067 121.450 122.820 -0.506 0.000 2.178 213 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 213 A C 1.979 179.352 177.584 -0.351 0.000 1.157 213 A CA 2.018 53.782 52.037 -0.456 0.000 0.689 213 A CB -1.057 17.640 19.000 -0.505 0.000 0.787 213 A HN 0.382 nan 8.150 nan 0.000 0.465 214 S N -3.792 111.704 115.700 -0.341 0.000 2.733 214 S HA 0.303 4.773 4.470 -0.000 0.000 0.247 214 S C 0.660 175.250 174.600 -0.018 0.000 1.043 214 S CA 0.966 59.137 58.200 -0.048 0.000 1.066 214 S CB -0.055 63.277 63.200 0.220 0.000 1.045 214 S HN 0.886 nan 8.310 nan 0.000 0.586 215 S N 0.669 116.333 115.700 -0.060 0.000 3.476 215 S HA -0.149 4.321 4.470 -0.000 0.000 0.309 215 S C 0.155 174.744 174.600 -0.018 0.000 1.222 215 S CA 1.067 59.243 58.200 -0.040 0.000 0.922 215 S CB -2.079 61.101 63.200 -0.034 0.000 1.023 215 S HN 0.811 nan 8.310 nan 0.000 0.591 216 T N 2.338 116.894 114.554 0.004 0.000 2.832 216 T HA 0.471 4.821 4.350 -0.000 0.000 0.296 216 T C -0.216 174.473 174.700 -0.017 0.000 0.968 216 T CA -0.080 62.025 62.100 0.008 0.000 1.107 216 T CB 1.095 69.991 68.868 0.046 0.000 0.916 216 T HN 0.137 nan 8.240 nan 0.000 0.517 217 K N 3.039 123.419 120.400 -0.034 0.000 2.397 217 K HA 0.680 5.000 4.320 -0.000 0.000 0.253 217 K C -1.663 174.901 176.600 -0.059 0.000 0.932 217 K CA -0.968 55.288 56.287 -0.051 0.000 0.795 217 K CB 1.623 34.093 32.500 -0.049 0.000 1.159 217 K HN 0.378 nan 8.250 nan 0.000 0.424 218 V N 3.178 123.044 119.914 -0.082 0.000 2.760 218 V HA 0.430 4.549 4.120 -0.000 0.000 0.309 218 V C -1.173 174.858 176.094 -0.105 0.000 1.077 218 V CA -0.943 61.303 62.300 -0.089 0.000 0.910 218 V CB 2.354 34.112 31.823 -0.108 0.000 1.008 218 V HN 0.716 nan 8.190 nan 0.000 0.424 219 D N 2.989 123.335 120.400 -0.090 0.000 2.375 219 D HA 0.602 5.242 4.640 -0.000 0.000 0.247 219 D C -0.678 175.568 176.300 -0.089 0.000 1.061 219 D CA -0.572 53.369 54.000 -0.097 0.000 0.834 219 D CB 2.404 43.162 40.800 -0.070 0.000 1.247 219 D HN 0.256 nan 8.370 nan 0.000 0.489 220 K N 1.552 121.886 120.400 -0.110 0.000 2.507 220 K HA 0.304 4.623 4.320 -0.000 0.000 0.252 220 K C -1.178 175.387 176.600 -0.058 0.000 0.943 220 K CA -0.914 55.326 56.287 -0.077 0.000 0.808 220 K CB 0.954 33.407 32.500 -0.078 0.000 1.142 220 K HN 0.008 nan 8.250 nan 0.000 0.426 221 K N 4.750 125.144 120.400 -0.010 0.000 2.267 221 K HA 0.299 4.619 4.320 -0.000 0.000 0.282 221 K C 0.406 177.042 176.600 0.060 0.000 1.078 221 K CA -0.432 55.870 56.287 0.025 0.000 0.903 221 K CB 0.335 32.848 32.500 0.022 0.000 1.111 221 K HN 0.253 nan 8.250 nan 0.000 0.475 222 I N 1.219 121.853 120.570 0.106 0.000 3.691 222 I HA 0.112 4.282 4.170 -0.000 0.000 0.226 222 I C 0.079 176.257 176.117 0.101 0.000 1.020 222 I CA -0.229 61.153 61.300 0.136 0.000 1.479 222 I CB -0.883 37.252 38.000 0.225 0.000 1.350 222 I HN 0.442 nan 8.210 nan 0.000 0.438 223 V N 0.578 120.559 119.914 0.113 0.000 3.524 223 V HA -0.121 3.999 4.120 -0.000 0.000 0.504 223 V C -2.512 173.623 176.094 0.069 0.000 0.682 223 V CA -1.041 61.308 62.300 0.081 0.000 2.055 223 V CB -1.441 30.420 31.823 0.062 0.000 2.484 223 V HN 0.399 nan 8.190 nan 0.000 0.508 224 P HA 0.107 nan 4.420 nan 0.000 0.245 224 P C -0.010 177.312 177.300 0.037 0.000 1.670 224 P CA 0.250 63.374 63.100 0.041 0.000 1.146 224 P CB 0.051 31.767 31.700 0.027 0.000 1.954 225 R N 2.077 122.603 120.500 0.043 0.000 2.948 225 R HA 0.444 4.784 4.340 -0.000 0.000 0.216 225 R C -0.310 176.010 176.300 0.034 0.000 1.557 225 R CA -0.165 55.957 56.100 0.037 0.000 0.970 225 R CB -0.699 29.627 30.300 0.043 0.000 2.255 225 R HN 0.261 nan 8.270 nan 0.000 0.527 226 D N -0.561 119.858 120.400 0.032 0.000 10.896 226 D HA -0.219 4.420 4.640 -0.000 0.000 0.348 226 D C -0.603 175.711 176.300 0.023 0.000 3.059 226 D CA 1.358 55.375 54.000 0.029 0.000 2.627 226 D CB -0.810 40.012 40.800 0.036 0.000 1.130 226 D HN 0.993 nan 8.370 nan 0.000 0.915 227 C N 0.000 119.312 119.300 0.020 0.000 2.653 227 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 227 C CA 0.000 59.027 59.018 0.015 0.000 1.963 227 C CB 0.000 27.748 27.740 0.013 0.000 2.134 227 C HN 0.000 nan 8.230 nan 0.000 0.568