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 1oz7_1_B DATA FIRST_RESID 1 DATA SEQUENCE NcLPDWSVYE GYcYKVFKER MNWADAEKFc TKQHKDGHLV SFRNSKEVDF DATA SEQUENCE VISLAFPMLK NDLVWIGLTD YWRDCNWEWS DGAQLDYKAW DNERHcFIYK DATA SEQUENCE NTDNQWTRRD cTWTFSFVcK CPA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.489 175.510 -0.034 0.000 1.280 1 N CA 0.000 53.040 53.050 -0.016 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 c N 1.274 119.861 118.600 -0.022 0.000 3.171 2 c HA 0.578 5.157 4.570 0.015 0.000 0.308 2 c C 0.200 174.249 174.090 -0.069 0.000 1.334 2 c CA -0.919 55.366 56.329 -0.074 0.000 1.473 2 c CB 1.596 44.132 42.510 0.043 0.000 1.866 2 c HN 0.124 nan 8.230 nan 0.000 0.465 3 L N 2.018 123.113 121.223 -0.215 0.000 2.472 3 L HA 0.285 4.634 4.340 0.015 0.000 0.260 3 L C -2.066 174.881 176.870 0.128 0.000 1.209 3 L CA -1.136 53.640 54.840 -0.108 0.000 0.817 3 L CB 0.279 42.186 42.059 -0.254 0.000 1.106 3 L HN 0.375 nan 8.230 nan 0.000 0.479 4 P HA -0.026 nan 4.420 nan 0.000 0.262 4 P C -0.488 177.014 177.300 0.336 0.000 1.182 4 P CA 0.550 63.771 63.100 0.202 0.000 0.761 4 P CB 0.284 32.066 31.700 0.137 0.000 0.795 5 D N 0.450 120.983 120.400 0.222 0.000 3.017 5 D HA -0.143 4.506 4.640 0.015 0.000 0.220 5 D C -1.428 174.877 176.300 0.009 0.000 1.141 5 D CA 1.140 55.197 54.000 0.095 0.000 0.848 5 D CB -1.445 39.363 40.800 0.013 0.000 1.102 5 D HN 0.335 nan 8.370 nan 0.000 0.427 6 W N 0.619 121.926 121.300 0.010 0.000 2.715 6 W HA 0.566 5.235 4.660 0.015 0.000 0.331 6 W C -0.010 176.570 176.519 0.101 0.000 1.031 6 W CA -0.667 56.696 57.345 0.031 0.000 1.237 6 W CB 1.340 30.798 29.460 -0.003 0.000 1.378 6 W HN -0.249 nan 8.180 nan 0.000 0.454 7 S N 1.340 117.259 115.700 0.365 0.000 2.592 7 S HA 0.564 5.043 4.470 0.015 0.000 0.271 7 S C -0.227 174.691 174.600 0.530 0.000 1.326 7 S CA -0.659 57.799 58.200 0.429 0.000 1.024 7 S CB 0.835 64.332 63.200 0.493 0.000 0.921 7 S HN 0.217 nan 8.310 nan 0.000 0.527 8 V N 3.002 123.150 119.914 0.391 0.000 2.581 8 V HA 0.629 4.758 4.120 0.015 0.000 0.303 8 V C -1.076 175.126 176.094 0.180 0.000 1.041 8 V CA -0.604 61.870 62.300 0.290 0.000 0.907 8 V CB 1.149 33.062 31.823 0.149 0.000 0.994 8 V HN 0.819 nan 8.190 nan 0.000 0.442 9 Y N 1.907 122.220 120.300 0.023 0.000 2.337 9 Y HA 0.297 4.856 4.550 0.015 0.000 0.318 9 Y C 0.091 176.005 175.900 0.024 0.000 1.258 9 Y CA -1.155 56.836 58.100 -0.182 0.000 1.132 9 Y CB 1.315 39.346 38.460 -0.715 0.000 1.307 9 Y HN 0.774 nan 8.280 nan 0.000 0.428 10 E N 3.887 123.828 120.200 -0.433 0.000 2.257 10 E HA -0.225 4.133 4.350 0.015 0.000 0.224 10 E C 1.097 177.298 176.600 -0.666 0.000 1.286 10 E CA 1.894 58.004 56.400 -0.483 0.000 0.716 10 E CB -1.392 28.009 29.700 -0.499 0.000 1.159 10 E HN 1.508 nan 8.360 nan 0.000 0.367 11 G N -1.099 107.431 108.800 -0.451 0.000 2.143 11 G HA2 -0.337 3.631 3.960 0.015 0.000 0.248 11 G HA3 -0.337 3.631 3.960 0.015 0.000 0.248 11 G C -0.288 174.288 174.900 -0.541 0.000 0.991 11 G CA 0.607 45.407 45.100 -0.499 0.000 0.689 11 G HN 0.262 nan 8.290 nan 0.000 0.522 12 Y N -1.189 119.141 120.300 0.049 0.000 2.536 12 Y HA 0.693 5.252 4.550 0.014 0.000 0.347 12 Y C 0.605 176.495 175.900 -0.017 0.000 1.000 12 Y CA -1.783 56.295 58.100 -0.036 0.000 1.051 12 Y CB 1.327 39.748 38.460 -0.065 0.000 1.259 12 Y HN 0.222 nan 8.280 nan 0.000 0.468 13 c N 2.145 120.735 118.600 -0.018 0.000 2.355 13 c HA 0.693 5.272 4.570 0.015 0.000 0.332 13 c C -1.085 173.035 174.090 0.050 0.000 1.255 13 c CA -1.147 55.258 56.329 0.126 0.000 1.792 13 c CB -0.615 41.908 42.510 0.021 0.000 2.300 13 c HN 0.654 nan 8.230 nan 0.000 0.515 14 Y N 1.194 121.775 120.300 0.469 0.000 2.406 14 Y HA 0.617 5.175 4.550 0.013 0.000 0.340 14 Y C 0.032 175.951 175.900 0.032 0.000 0.975 14 Y CA -0.671 57.612 58.100 0.306 0.000 1.056 14 Y CB 1.329 39.959 38.460 0.284 0.000 1.210 14 Y HN 0.573 nan 8.280 nan 0.000 0.448 15 K N 2.191 122.470 120.400 -0.202 0.000 2.427 15 K HA 0.798 5.127 4.320 0.015 0.000 0.252 15 K C -1.818 174.364 176.600 -0.697 0.000 0.931 15 K CA -0.704 55.098 56.287 -0.807 0.000 0.793 15 K CB 1.806 33.084 32.500 -2.037 0.000 1.211 15 K HN 0.517 nan 8.250 nan 0.000 0.426 16 V N 3.845 123.343 119.914 -0.693 0.000 2.612 16 V HA 0.575 4.704 4.120 0.015 0.000 0.301 16 V C -0.743 174.927 176.094 -0.706 0.000 1.046 16 V CA -0.626 61.407 62.300 -0.445 0.000 0.946 16 V CB 0.859 32.547 31.823 -0.226 0.000 1.003 16 V HN 0.584 nan 8.190 nan 0.000 0.459 17 F N 1.439 121.462 119.950 0.121 0.000 2.576 17 F HA 0.527 5.059 4.527 0.008 0.000 0.313 17 F C 0.791 176.766 175.800 0.292 0.000 1.078 17 F CA -0.889 57.239 58.000 0.213 0.000 0.921 17 F CB 2.338 41.483 39.000 0.242 0.000 1.232 17 F HN 0.312 nan 8.300 nan 0.000 0.459 18 K N 0.159 120.768 120.400 0.348 0.000 2.374 18 K HA 0.125 4.454 4.320 0.015 0.000 0.196 18 K C -0.174 176.494 176.600 0.113 0.000 1.023 18 K CA 0.012 56.403 56.287 0.174 0.000 1.103 18 K CB 0.168 32.718 32.500 0.084 0.000 0.848 18 K HN 0.539 nan 8.250 nan 0.000 0.528 19 E N 1.056 121.400 120.200 0.241 0.000 2.409 19 E HA 0.071 4.430 4.350 0.015 0.000 0.257 19 E C -0.123 176.260 176.600 -0.361 0.000 1.150 19 E CA 0.199 56.609 56.400 0.016 0.000 0.942 19 E CB 0.523 30.316 29.700 0.155 0.000 0.979 19 E HN -0.134 nan 8.360 nan 0.000 0.447 20 R N 1.752 122.081 120.500 -0.284 0.000 2.320 20 R HA 0.440 4.788 4.340 0.015 0.000 0.319 20 R C -0.547 175.630 176.300 -0.204 0.000 0.969 20 R CA -0.246 55.668 56.100 -0.310 0.000 0.857 20 R CB 0.550 30.725 30.300 -0.209 0.000 1.160 20 R HN 0.581 nan 8.270 nan 0.000 0.491 21 M N 1.431 120.933 119.600 -0.163 0.000 2.631 21 M HA 0.342 4.831 4.480 0.015 0.000 0.288 21 M C -0.110 176.423 176.300 0.388 0.000 1.260 21 M CA -1.287 54.064 55.300 0.086 0.000 0.842 21 M CB 2.030 34.717 32.600 0.146 0.000 1.743 21 M HN 0.390 nan 8.290 nan 0.000 0.461 22 N N -0.539 118.336 118.700 0.291 0.000 2.445 22 N HA 0.097 4.846 4.740 0.015 0.000 0.264 22 N C 0.163 175.677 175.510 0.007 0.000 1.227 22 N CA -0.512 52.758 53.050 0.366 0.000 0.963 22 N CB 0.500 39.114 38.487 0.211 0.000 1.188 22 N HN 0.809 nan 8.380 nan 0.000 0.491 23 W N 1.111 121.976 121.300 -0.725 0.000 2.289 23 W HA -0.295 4.375 4.660 0.016 0.000 0.331 23 W C 2.289 178.515 176.519 -0.489 0.000 1.283 23 W CA 3.480 60.094 57.345 -1.218 0.000 1.252 23 W CB -0.963 27.861 29.460 -1.058 0.000 1.153 23 W HN 0.731 nan 8.180 nan 0.000 0.467 24 A N 0.134 122.923 122.820 -0.053 0.000 1.884 24 A HA -0.332 3.997 4.320 0.015 0.000 0.219 24 A C 1.755 179.247 177.584 -0.153 0.000 1.197 24 A CA 2.606 54.593 52.037 -0.083 0.000 0.637 24 A CB -1.335 17.700 19.000 0.058 0.000 0.827 24 A HN 0.429 nan 8.150 nan 0.000 0.450 25 D N -0.233 120.130 120.400 -0.061 0.000 2.144 25 D HA -0.024 4.625 4.640 0.015 0.000 0.199 25 D C 2.230 178.546 176.300 0.026 0.000 0.984 25 D CA 1.430 55.429 54.000 -0.002 0.000 0.834 25 D CB -0.542 40.287 40.800 0.050 0.000 0.955 25 D HN 0.470 nan 8.370 nan 0.000 0.465 26 A N 1.071 123.896 122.820 0.009 0.000 1.883 26 A HA -0.244 4.085 4.320 0.015 0.000 0.217 26 A C 2.170 179.721 177.584 -0.055 0.000 1.186 26 A CA 2.077 54.230 52.037 0.193 0.000 0.624 26 A CB -0.583 18.549 19.000 0.220 0.000 0.822 26 A HN 0.200 nan 8.150 nan 0.000 0.444 27 E N 0.112 120.102 120.200 -0.351 0.000 2.058 27 E HA -0.234 4.125 4.350 0.015 0.000 0.194 27 E C 1.965 178.446 176.600 -0.198 0.000 0.997 27 E CA 2.037 58.213 56.400 -0.374 0.000 0.801 27 E CB -0.236 29.073 29.700 -0.651 0.000 0.746 27 E HN 0.427 nan 8.360 nan 0.000 0.450 28 K N -0.274 120.038 120.400 -0.147 0.000 2.032 28 K HA -0.143 4.186 4.320 0.015 0.000 0.209 28 K C 2.044 178.598 176.600 -0.075 0.000 1.048 28 K CA 1.736 57.971 56.287 -0.088 0.000 0.927 28 K CB -0.906 31.568 32.500 -0.043 0.000 0.712 28 K HN 0.300 nan 8.250 nan 0.000 0.441 29 F N 0.192 120.021 119.950 -0.202 0.000 2.126 29 F HA -0.302 4.231 4.527 0.011 0.000 0.299 29 F C 2.031 177.618 175.800 -0.355 0.000 1.096 29 F CA 1.638 59.472 58.000 -0.278 0.000 1.255 29 F CB -0.448 38.350 39.000 -0.336 0.000 0.997 29 F HN 0.097 nan 8.300 nan 0.000 0.479 30 c N 0.467 118.867 118.600 -0.334 0.000 2.436 30 c HA -0.216 4.363 4.570 0.015 0.000 0.277 30 c C 3.025 176.922 174.090 -0.321 0.000 1.241 30 c CA 2.013 58.118 56.329 -0.372 0.000 1.721 30 c CB -1.451 40.946 42.510 -0.187 0.000 2.043 30 c HN 0.722 nan 8.230 nan 0.000 0.472 31 T N -0.276 114.108 114.554 -0.283 0.000 2.822 31 T HA -0.229 4.130 4.350 0.015 0.000 0.270 31 T C 1.488 176.040 174.700 -0.248 0.000 1.064 31 T CA 1.644 63.568 62.100 -0.293 0.000 1.131 31 T CB -0.451 68.276 68.868 -0.236 0.000 0.858 31 T HN 0.637 nan 8.240 nan 0.000 0.483 32 K N 0.252 120.485 120.400 -0.279 0.000 2.228 32 K HA 0.056 4.385 4.320 0.015 0.000 0.202 32 K C 2.705 179.142 176.600 -0.271 0.000 1.051 32 K CA 0.568 56.697 56.287 -0.262 0.000 0.960 32 K CB -0.035 32.307 32.500 -0.263 0.000 0.743 32 K HN 0.313 nan 8.250 nan 0.000 0.458 33 Q N -0.005 119.596 119.800 -0.331 0.000 2.119 33 Q HA -0.061 4.288 4.340 0.015 0.000 0.201 33 Q C 0.324 176.361 176.000 0.062 0.000 0.972 33 Q CA 1.520 57.242 55.803 -0.135 0.000 0.847 33 Q CB -0.073 28.654 28.738 -0.018 0.000 0.903 33 Q HN 0.428 nan 8.270 nan 0.000 0.433 34 H N -1.721 117.267 119.070 -0.136 0.000 3.037 34 H HA 0.285 4.849 4.556 0.013 0.000 0.336 34 H C -1.067 174.135 175.328 -0.209 0.000 1.323 34 H CA -0.769 55.154 56.048 -0.209 0.000 1.159 34 H CB 1.034 30.560 29.762 -0.392 0.000 1.882 34 H HN -0.253 nan 8.280 nan 0.000 0.535 35 K N 1.848 122.108 120.400 -0.235 0.000 2.414 35 K HA 0.074 4.403 4.320 0.015 0.000 0.272 35 K C -0.120 176.465 176.600 -0.025 0.000 0.993 35 K CA 1.005 57.217 56.287 -0.126 0.000 0.964 35 K CB 0.103 32.509 32.500 -0.156 0.000 0.925 35 K HN 0.675 nan 8.250 nan 0.000 0.487 36 D N -0.490 119.849 120.400 -0.101 0.000 3.070 36 D HA -0.163 4.486 4.640 0.015 0.000 0.220 36 D C 0.284 176.484 176.300 -0.168 0.000 1.176 36 D CA 1.557 55.502 54.000 -0.092 0.000 0.924 36 D CB -1.462 39.343 40.800 0.008 0.000 1.124 36 D HN 0.715 nan 8.370 nan 0.000 0.411 37 G N -0.760 107.893 108.800 -0.246 0.000 2.415 37 G HA2 0.469 4.438 3.960 0.015 0.000 0.269 37 G HA3 0.469 4.438 3.960 0.015 0.000 0.269 37 G C -0.108 174.520 174.900 -0.454 0.000 1.209 37 G CA -0.097 44.887 45.100 -0.194 0.000 0.835 37 G HN 0.223 nan 8.290 nan 0.000 0.534 38 H N 0.145 119.187 119.070 -0.047 0.000 2.960 38 H HA 0.252 4.817 4.556 0.015 0.000 0.323 38 H C -0.319 174.961 175.328 -0.080 0.000 1.326 38 H CA -0.692 55.301 56.048 -0.091 0.000 1.124 38 H CB 1.403 31.108 29.762 -0.096 0.000 1.853 38 H HN 0.290 nan 8.280 nan 0.000 0.536 39 L N 1.433 122.672 121.223 0.027 0.000 2.514 39 L HA -0.034 4.314 4.340 0.015 0.000 0.280 39 L C 0.992 177.859 176.870 -0.005 0.000 1.223 39 L CA 0.052 54.895 54.840 0.005 0.000 0.864 39 L CB 0.428 42.443 42.059 -0.074 0.000 1.118 39 L HN 0.244 nan 8.230 nan 0.000 0.494 40 V N 3.836 123.740 119.914 -0.017 0.000 2.814 40 V HA 0.045 4.174 4.120 0.015 0.000 0.307 40 V C 0.483 176.374 176.094 -0.338 0.000 1.089 40 V CA 0.268 62.475 62.300 -0.155 0.000 1.212 40 V CB 1.331 33.030 31.823 -0.206 0.000 0.912 40 V HN 0.914 nan 8.190 nan 0.000 0.497 41 S N 6.583 122.069 115.700 -0.357 0.000 2.536 41 S HA 0.788 5.267 4.470 0.015 0.000 0.298 41 S C -1.140 173.277 174.600 -0.305 0.000 1.083 41 S CA -0.681 57.339 58.200 -0.300 0.000 0.995 41 S CB 1.684 64.806 63.200 -0.130 0.000 1.058 41 S HN 0.522 nan 8.310 nan 0.000 0.488 42 F N 1.012 121.049 119.950 0.145 0.000 2.493 42 F HA 0.591 5.126 4.527 0.014 0.000 0.329 42 F C 1.208 177.223 175.800 0.358 0.000 1.126 42 F CA -1.095 57.081 58.000 0.295 0.000 0.937 42 F CB 2.252 41.535 39.000 0.472 0.000 1.146 42 F HN 0.705 nan 8.300 nan 0.000 0.442 43 R N 0.749 121.538 120.500 0.482 0.000 2.509 43 R HA 0.132 4.480 4.340 0.015 0.000 0.297 43 R C 0.026 176.489 176.300 0.271 0.000 0.951 43 R CA -0.182 56.114 56.100 0.327 0.000 1.103 43 R CB 0.134 30.565 30.300 0.219 0.000 1.283 43 R HN 0.685 nan 8.270 nan 0.000 0.534 44 N N 0.463 119.349 118.700 0.311 0.000 2.861 44 N HA -0.134 4.615 4.740 0.015 0.000 0.247 44 N C -0.753 174.867 175.510 0.184 0.000 1.117 44 N CA 0.667 53.844 53.050 0.212 0.000 0.703 44 N CB -1.454 37.114 38.487 0.135 0.000 1.052 44 N HN 0.040 nan 8.380 nan 0.000 0.555 45 S N 0.740 116.573 115.700 0.222 0.000 2.942 45 S HA 0.071 4.550 4.470 0.015 0.000 0.244 45 S C 0.454 175.178 174.600 0.206 0.000 1.011 45 S CA -0.011 58.286 58.200 0.162 0.000 1.102 45 S CB 0.039 63.335 63.200 0.159 0.000 0.812 45 S HN 0.369 nan 8.310 nan 0.000 0.486 46 K N 0.436 120.974 120.400 0.231 0.000 3.192 46 K HA -0.196 4.133 4.320 0.015 0.000 0.278 46 K C 0.485 177.322 176.600 0.396 0.000 1.164 46 K CA 0.784 57.224 56.287 0.254 0.000 0.816 46 K CB -1.981 30.671 32.500 0.253 0.000 1.256 46 K HN 0.654 nan 8.250 nan 0.000 0.497 47 E N -0.021 120.424 120.200 0.409 0.000 2.107 47 E HA -0.100 4.259 4.350 0.015 0.000 0.191 47 E C 1.870 178.539 176.600 0.115 0.000 0.982 47 E CA 1.306 58.001 56.400 0.493 0.000 0.809 47 E CB -0.044 30.048 29.700 0.654 0.000 0.756 47 E HN 0.154 nan 8.360 nan 0.000 0.459 48 V N 2.722 122.505 119.914 -0.219 0.000 2.215 48 V HA -0.353 3.775 4.120 0.015 0.000 0.249 48 V C 2.068 178.014 176.094 -0.247 0.000 1.054 48 V CA 2.299 64.290 62.300 -0.514 0.000 1.012 48 V CB -0.640 31.021 31.823 -0.269 0.000 0.639 48 V HN 0.251 nan 8.190 nan 0.000 0.448 49 D N -0.740 119.606 120.400 -0.090 0.000 2.160 49 D HA -0.243 4.406 4.640 0.015 0.000 0.189 49 D C 1.966 178.205 176.300 -0.103 0.000 1.003 49 D CA 2.198 56.159 54.000 -0.065 0.000 0.846 49 D CB -0.304 40.495 40.800 -0.001 0.000 0.949 49 D HN 0.425 nan 8.370 nan 0.000 0.446 50 F N 2.045 121.848 119.950 -0.244 0.000 2.025 50 F HA -0.263 4.273 4.527 0.016 0.000 0.297 50 F C 2.385 178.006 175.800 -0.299 0.000 1.132 50 F CA 1.238 59.006 58.000 -0.387 0.000 1.191 50 F CB -0.819 37.713 39.000 -0.781 0.000 0.963 50 F HN -0.210 nan 8.300 nan 0.000 0.481 51 V N 2.226 121.836 119.914 -0.506 0.000 2.278 51 V HA -0.343 3.786 4.120 0.015 0.000 0.251 51 V C 2.492 178.331 176.094 -0.426 0.000 1.062 51 V CA 2.459 64.455 62.300 -0.507 0.000 1.038 51 V CB -1.072 30.749 31.823 -0.004 0.000 0.646 51 V HN 0.641 nan 8.190 nan 0.000 0.447 52 I N -0.564 119.787 120.570 -0.364 0.000 2.716 52 I HA -0.027 4.152 4.170 0.015 0.000 0.259 52 I C 2.274 178.240 176.117 -0.250 0.000 1.172 52 I CA 1.514 62.624 61.300 -0.315 0.000 1.478 52 I CB -0.471 37.328 38.000 -0.336 0.000 1.104 52 I HN 0.372 nan 8.210 nan 0.000 0.439 53 S N 0.477 116.022 115.700 -0.258 0.000 2.486 53 S HA 0.223 4.701 4.470 0.015 0.000 0.220 53 S C 1.672 176.136 174.600 -0.227 0.000 1.011 53 S CA -0.020 58.066 58.200 -0.191 0.000 0.921 53 S CB 0.156 63.283 63.200 -0.122 0.000 0.785 53 S HN 0.362 nan 8.310 nan 0.000 0.517 54 L N 0.287 121.265 121.223 -0.408 0.000 2.678 54 L HA 0.531 4.880 4.340 0.015 0.000 0.211 54 L C 1.895 178.465 176.870 -0.500 0.000 1.043 54 L CA 1.083 55.677 54.840 -0.411 0.000 0.881 54 L CB -1.425 40.412 42.059 -0.370 0.000 1.361 54 L HN 0.395 nan 8.230 nan 0.000 0.484 55 A N -1.004 121.335 122.820 -0.803 0.000 2.503 55 A HA 0.498 4.826 4.320 0.015 0.000 0.263 55 A C 1.136 178.523 177.584 -0.328 0.000 1.360 55 A CA 0.813 52.526 52.037 -0.539 0.000 0.969 55 A CB -1.282 17.340 19.000 -0.631 0.000 1.000 55 A HN 0.309 nan 8.150 nan 0.000 0.530 56 F N -1.762 118.019 119.950 -0.283 0.000 2.665 56 F HA 0.288 4.824 4.527 0.015 0.000 0.328 56 F C -1.191 174.522 175.800 -0.145 0.000 0.848 56 F CA 0.262 58.148 58.000 -0.190 0.000 1.071 56 F CB -0.609 38.271 39.000 -0.200 0.000 0.906 56 F HN 0.230 nan 8.300 nan 0.000 0.654 57 P HA -0.097 nan 4.420 nan 0.000 0.226 57 P C 1.228 178.472 177.300 -0.092 0.000 1.146 57 P CA 1.526 64.562 63.100 -0.106 0.000 0.773 57 P CB -0.328 31.310 31.700 -0.102 0.000 0.772 58 M N -1.657 117.875 119.600 -0.112 0.000 2.530 58 M HA 0.168 4.657 4.480 0.015 0.000 0.231 58 M C 0.108 176.353 176.300 -0.093 0.000 1.180 58 M CA -0.002 55.236 55.300 -0.103 0.000 0.985 58 M CB 0.089 32.610 32.600 -0.131 0.000 1.623 58 M HN -0.061 nan 8.290 nan 0.000 0.475 59 L N -1.081 120.095 121.223 -0.078 0.000 2.409 59 L HA 0.349 4.698 4.340 0.015 0.000 0.255 59 L C 0.814 177.660 176.870 -0.041 0.000 1.027 59 L CA -0.411 54.398 54.840 -0.052 0.000 0.834 59 L CB 1.268 43.299 42.059 -0.046 0.000 1.426 59 L HN -0.001 nan 8.230 nan 0.000 0.411 60 K N 1.839 122.224 120.400 -0.026 0.000 2.589 60 K HA -0.172 4.157 4.320 0.015 0.000 0.195 60 K C 0.151 176.736 176.600 -0.026 0.000 1.040 60 K CA 1.012 57.284 56.287 -0.025 0.000 0.950 60 K CB -0.454 32.033 32.500 -0.021 0.000 0.781 60 K HN 0.736 nan 8.250 nan 0.000 0.486 61 N N 1.613 120.294 118.700 -0.032 0.000 2.620 61 N HA -0.198 4.551 4.740 0.015 0.000 0.293 61 N C -0.825 174.678 175.510 -0.011 0.000 1.178 61 N CA 1.163 54.194 53.050 -0.032 0.000 0.750 61 N CB -0.353 38.109 38.487 -0.041 0.000 0.949 61 N HN 0.523 nan 8.380 nan 0.000 0.555 62 D N 0.879 121.281 120.400 0.002 0.000 3.029 62 D HA 0.191 4.840 4.640 0.015 0.000 0.181 62 D C -0.179 176.148 176.300 0.044 0.000 1.356 62 D CA -0.051 53.959 54.000 0.016 0.000 1.532 62 D CB -0.229 40.576 40.800 0.009 0.000 1.204 62 D HN 0.159 nan 8.370 nan 0.000 0.184 63 L N 2.293 123.524 121.223 0.014 0.000 2.371 63 L HA 0.460 4.809 4.340 0.015 0.000 0.262 63 L C 0.016 176.831 176.870 -0.092 0.000 1.054 63 L CA -0.866 53.932 54.840 -0.070 0.000 0.924 63 L CB 1.065 42.999 42.059 -0.209 0.000 1.295 63 L HN 0.225 nan 8.230 nan 0.000 0.441 64 V N -1.052 118.833 119.914 -0.048 0.000 2.667 64 V HA 0.629 4.757 4.120 0.015 0.000 0.308 64 V C -0.400 175.721 176.094 0.046 0.000 1.048 64 V CA -0.821 61.492 62.300 0.021 0.000 0.928 64 V CB 1.428 33.314 31.823 0.105 0.000 1.004 64 V HN 0.663 nan 8.190 nan 0.000 0.444 65 W N 3.391 124.783 121.300 0.153 0.000 2.158 65 W HA 0.561 5.228 4.660 0.012 0.000 0.339 65 W C 0.189 176.794 176.519 0.144 0.000 1.294 65 W CA -0.340 57.116 57.345 0.186 0.000 1.231 65 W CB 0.765 30.385 29.460 0.266 0.000 1.143 65 W HN 0.520 nan 8.180 nan 0.000 0.571 66 I N 2.111 122.990 120.570 0.515 0.000 2.474 66 I HA 0.241 4.420 4.170 0.015 0.000 0.294 66 I C 0.996 177.330 176.117 0.362 0.000 1.005 66 I CA -0.721 60.718 61.300 0.231 0.000 1.113 66 I CB 1.799 39.835 38.000 0.060 0.000 1.289 66 I HN 0.596 nan 8.210 nan 0.000 0.436 67 G N 7.665 116.559 108.800 0.156 0.000 3.263 67 G HA2 0.229 4.197 3.960 0.015 0.000 0.246 67 G HA3 0.229 4.197 3.960 0.015 0.000 0.246 67 G C -0.265 174.791 174.900 0.261 0.000 0.982 67 G CA 0.188 45.406 45.100 0.197 0.000 1.897 67 G HN 0.281 nan 8.290 nan 0.000 0.624 68 L N 0.862 122.255 121.223 0.283 0.000 2.541 68 L HA 0.509 4.857 4.340 0.015 0.000 0.266 68 L C -1.014 175.540 176.870 -0.527 0.000 0.966 68 L CA -0.278 54.465 54.840 -0.163 0.000 0.871 68 L CB 1.934 43.706 42.059 -0.479 0.000 1.232 68 L HN 0.021 nan 8.230 nan 0.000 0.408 69 T N 2.060 116.201 114.554 -0.689 0.000 2.947 69 T HA 0.194 4.553 4.350 0.015 0.000 0.337 69 T C -0.135 174.167 174.700 -0.663 0.000 1.139 69 T CA -0.367 61.172 62.100 -0.935 0.000 0.992 69 T CB 0.013 68.036 68.868 -1.408 0.000 1.043 69 T HN 0.563 nan 8.240 nan 0.000 0.498 70 D N 3.991 123.971 120.400 -0.699 0.000 2.767 70 D HA 0.186 4.835 4.640 0.015 0.000 0.231 70 D C 0.486 176.365 176.300 -0.702 0.000 1.105 70 D CA 0.157 53.756 54.000 -0.667 0.000 1.024 70 D CB -0.979 39.372 40.800 -0.749 0.000 1.123 70 D HN 0.703 nan 8.370 nan 0.000 0.470 71 Y N 0.585 120.557 120.300 -0.546 0.000 2.497 71 Y HA 0.274 4.833 4.550 0.015 0.000 0.334 71 Y C 0.716 176.271 175.900 -0.575 0.000 1.199 71 Y CA -1.234 56.534 58.100 -0.553 0.000 1.425 71 Y CB -0.177 38.071 38.460 -0.352 0.000 1.291 71 Y HN 0.271 nan 8.280 nan 0.000 0.562 72 W N 3.526 124.446 121.300 -0.633 0.000 2.293 72 W HA 0.411 5.080 4.660 0.015 0.000 0.342 72 W C 0.762 176.875 176.519 -0.676 0.000 1.274 72 W CA 0.576 57.306 57.345 -1.024 0.000 1.290 72 W CB 0.509 28.452 29.460 -2.527 0.000 1.176 72 W HN 0.899 nan 8.180 nan 0.000 0.570 73 R N 0.387 120.881 120.500 -0.011 0.000 2.867 73 R HA 0.419 4.768 4.340 0.015 0.000 0.268 73 R C -0.355 176.204 176.300 0.433 0.000 1.014 73 R CA -0.928 55.297 56.100 0.209 0.000 0.946 73 R CB 1.200 31.570 30.300 0.116 0.000 1.208 73 R HN 0.309 nan 8.270 nan 0.000 0.477 74 D N 0.127 120.739 120.400 0.354 0.000 2.269 74 D HA -0.118 4.531 4.640 0.015 0.000 0.208 74 D C 1.333 177.761 176.300 0.213 0.000 0.963 74 D CA 0.695 54.874 54.000 0.297 0.000 0.864 74 D CB -0.181 40.734 40.800 0.192 0.000 0.936 74 D HN 0.553 nan 8.370 nan 0.000 0.505 75 C N 0.553 119.955 119.300 0.169 0.000 2.410 75 C HA -0.070 4.399 4.460 0.015 0.000 0.281 75 C C 1.704 176.726 174.990 0.053 0.000 1.318 75 C CA 0.975 60.050 59.018 0.093 0.000 1.776 75 C CB -0.934 26.845 27.740 0.066 0.000 1.942 75 C HN 0.202 nan 8.230 nan 0.000 0.508 76 N N -1.857 116.893 118.700 0.082 0.000 2.160 76 N HA 0.230 4.979 4.740 0.015 0.000 0.226 76 N C -1.265 173.976 175.510 -0.447 0.000 1.256 76 N CA -0.123 52.824 53.050 -0.172 0.000 0.890 76 N CB 0.315 38.658 38.487 -0.241 0.000 1.116 76 N HN 0.601 nan 8.380 nan 0.000 0.517 77 W N 1.194 122.532 121.300 0.064 0.000 3.032 77 W HA 0.508 5.177 4.660 0.015 0.000 0.335 77 W C -0.218 176.258 176.519 -0.072 0.000 1.154 77 W CA -0.613 56.742 57.345 0.018 0.000 1.204 77 W CB 1.223 30.742 29.460 0.099 0.000 1.416 77 W HN -0.139 nan 8.180 nan 0.000 0.521 78 E N 0.724 120.959 120.200 0.059 0.000 2.423 78 E HA 0.271 4.630 4.350 0.015 0.000 0.280 78 E C -1.734 174.804 176.600 -0.105 0.000 1.030 78 E CA -1.008 55.348 56.400 -0.074 0.000 0.812 78 E CB 0.652 30.367 29.700 0.024 0.000 1.313 78 E HN 0.514 nan 8.360 nan 0.000 0.456 79 W N 1.271 122.616 121.300 0.075 0.000 2.202 79 W HA 0.211 4.880 4.660 0.015 0.000 0.332 79 W C 1.973 178.518 176.519 0.043 0.000 1.263 79 W CA 0.173 57.548 57.345 0.050 0.000 1.223 79 W CB 1.280 30.755 29.460 0.025 0.000 1.128 79 W HN 0.664 nan 8.180 nan 0.000 0.573 80 S N -0.198 115.694 115.700 0.321 0.000 2.447 80 S HA -0.234 4.245 4.470 0.015 0.000 0.233 80 S C 1.015 175.703 174.600 0.146 0.000 1.006 80 S CA 1.415 59.724 58.200 0.181 0.000 0.957 80 S CB -0.320 62.968 63.200 0.147 0.000 0.773 80 S HN 0.635 nan 8.310 nan 0.000 0.507 81 D N 0.480 120.977 120.400 0.162 0.000 2.336 81 D HA 0.267 4.915 4.640 0.015 0.000 0.228 81 D C 1.336 177.693 176.300 0.096 0.000 1.120 81 D CA 0.332 54.384 54.000 0.086 0.000 0.839 81 D CB -0.753 40.058 40.800 0.019 0.000 0.932 81 D HN 0.478 nan 8.370 nan 0.000 0.509 82 G N -0.337 108.551 108.800 0.147 0.000 2.186 82 G HA2 -0.266 3.703 3.960 0.015 0.000 0.266 82 G HA3 -0.266 3.703 3.960 0.015 0.000 0.266 82 G C 0.595 175.583 174.900 0.147 0.000 0.982 82 G CA 0.345 45.525 45.100 0.132 0.000 0.670 82 G HN 0.886 nan 8.290 nan 0.000 0.533 83 A N -0.229 122.694 122.820 0.173 0.000 2.425 83 A HA 0.599 4.928 4.320 0.015 0.000 0.249 83 A C 0.708 178.475 177.584 0.304 0.000 1.084 83 A CA 0.152 52.275 52.037 0.143 0.000 0.781 83 A CB 0.306 19.292 19.000 -0.024 0.000 1.019 83 A HN 0.576 nan 8.150 nan 0.000 0.490 84 Q N -0.257 119.668 119.800 0.208 0.000 2.395 84 Q HA 0.143 4.492 4.340 0.015 0.000 0.271 84 Q C -0.438 175.753 176.000 0.318 0.000 1.026 84 Q CA -0.239 55.691 55.803 0.213 0.000 0.900 84 Q CB 0.631 29.446 28.738 0.128 0.000 1.266 84 Q HN 0.584 nan 8.270 nan 0.000 0.430 85 L N 4.755 126.111 121.223 0.221 0.000 2.536 85 L HA 0.045 4.394 4.340 0.015 0.000 0.242 85 L C 0.370 177.302 176.870 0.104 0.000 1.280 85 L CA 0.280 55.215 54.840 0.158 0.000 1.221 85 L CB -0.679 41.325 42.059 -0.092 0.000 1.449 85 L HN 0.653 nan 8.230 nan 0.000 0.405 86 D N 1.609 122.104 120.400 0.159 0.000 2.089 86 D HA -0.174 4.475 4.640 0.015 0.000 0.246 86 D C 0.558 176.906 176.300 0.079 0.000 1.015 86 D CA 0.315 54.381 54.000 0.109 0.000 0.917 86 D CB -0.770 40.103 40.800 0.121 0.000 1.015 86 D HN 0.299 nan 8.370 nan 0.000 0.425 87 Y N 3.227 123.531 120.300 0.008 0.000 2.810 87 Y HA 0.056 4.615 4.550 0.015 0.000 0.332 87 Y C 0.282 176.114 175.900 -0.113 0.000 1.243 87 Y CA 0.039 58.119 58.100 -0.034 0.000 1.537 87 Y CB 0.355 38.804 38.460 -0.019 0.000 1.265 87 Y HN 0.061 nan 8.280 nan 0.000 0.572 88 K N 4.579 124.492 120.400 -0.813 0.000 2.464 88 K HA 0.784 5.112 4.320 0.015 0.000 0.253 88 K C -1.364 174.665 176.600 -0.952 0.000 0.933 88 K CA -0.529 55.202 56.287 -0.927 0.000 0.801 88 K CB 1.885 33.656 32.500 -1.215 0.000 1.271 88 K HN 0.569 nan 8.250 nan 0.000 0.430 89 A N 1.875 124.289 122.820 -0.677 0.000 2.616 89 A HA 0.266 4.595 4.320 0.015 0.000 0.294 89 A C -0.816 176.690 177.584 -0.130 0.000 1.091 89 A CA -0.676 51.163 52.037 -0.329 0.000 0.971 89 A CB -0.283 18.661 19.000 -0.092 0.000 1.222 89 A HN 0.687 nan 8.150 nan 0.000 0.521 90 W N -0.435 120.736 121.300 -0.215 0.000 2.283 90 W HA 0.629 5.298 4.660 0.015 0.000 0.341 90 W C -0.472 176.004 176.519 -0.072 0.000 1.206 90 W CA -2.082 55.107 57.345 -0.259 0.000 1.294 90 W CB -0.028 29.076 29.460 -0.594 0.000 1.154 90 W HN 0.118 nan 8.180 nan 0.000 0.613 91 D N 1.263 121.823 120.400 0.267 0.000 2.348 91 D HA 0.029 4.678 4.640 0.015 0.000 0.253 91 D C 0.652 177.055 176.300 0.172 0.000 1.161 91 D CA 0.126 54.232 54.000 0.177 0.000 0.876 91 D CB 0.645 41.488 40.800 0.072 0.000 1.160 91 D HN 0.391 nan 8.370 nan 0.000 0.459 92 N N 2.867 121.618 118.700 0.085 0.000 2.402 92 N HA -0.080 4.669 4.740 0.015 0.000 0.174 92 N C 0.982 176.423 175.510 -0.115 0.000 1.027 92 N CA 0.183 53.219 53.050 -0.023 0.000 0.891 92 N CB 0.384 38.884 38.487 0.022 0.000 1.016 92 N HN 0.496 nan 8.380 nan 0.000 0.439 93 E N 1.542 121.688 120.200 -0.090 0.000 2.268 93 E HA -0.073 4.285 4.350 0.015 0.000 0.195 93 E C 0.741 177.253 176.600 -0.147 0.000 0.995 93 E CA 0.387 56.715 56.400 -0.120 0.000 0.836 93 E CB 0.006 29.637 29.700 -0.115 0.000 0.763 93 E HN 0.544 nan 8.360 nan 0.000 0.491 94 R N 0.024 120.422 120.500 -0.171 0.000 2.539 94 R HA 0.203 4.551 4.340 0.015 0.000 0.275 94 R C -0.183 175.945 176.300 -0.287 0.000 1.077 94 R CA -0.238 55.728 56.100 -0.223 0.000 1.097 94 R CB 0.450 30.588 30.300 -0.270 0.000 1.018 94 R HN -0.007 nan 8.270 nan 0.000 0.483 95 H N -1.476 117.496 119.070 -0.163 0.000 3.432 95 H HA -0.118 4.447 4.556 0.014 0.000 0.178 95 H C -0.809 174.409 175.328 -0.184 0.000 0.951 95 H CA -0.415 55.498 56.048 -0.225 0.000 1.196 95 H CB -1.871 27.579 29.762 -0.520 0.000 1.015 95 H HN 0.678 nan 8.280 nan 0.000 0.378 96 c N 2.927 121.504 118.600 -0.038 0.000 2.585 96 c HA 0.294 4.873 4.570 0.015 0.000 0.406 96 c C 1.172 175.431 174.090 0.283 0.000 1.312 96 c CA -0.363 55.861 56.329 -0.175 0.000 1.924 96 c CB -1.028 41.307 42.510 -0.293 0.000 2.578 96 c HN 0.180 nan 8.230 nan 0.000 0.580 97 F N 3.361 123.295 119.950 -0.027 0.000 2.496 97 F HA 0.545 5.080 4.527 0.014 0.000 0.344 97 F C 0.654 176.567 175.800 0.188 0.000 1.155 97 F CA -0.345 57.696 58.000 0.068 0.000 1.302 97 F CB 0.185 39.174 39.000 -0.019 0.000 1.159 97 F HN 0.356 nan 8.300 nan 0.000 0.595 98 I N 1.688 122.334 120.570 0.128 0.000 2.908 98 I HA 0.157 4.335 4.170 0.015 0.000 0.300 98 I C -1.859 174.232 176.117 -0.043 0.000 1.385 98 I CA -0.905 60.396 61.300 0.002 0.000 1.004 98 I CB 2.742 40.582 38.000 -0.268 0.000 1.309 98 I HN 0.360 nan 8.210 nan 0.000 0.449 99 Y N 5.490 125.726 120.300 -0.106 0.000 2.328 99 Y HA 0.447 5.006 4.550 0.015 0.000 0.337 99 Y C -0.749 175.121 175.900 -0.050 0.000 0.966 99 Y CA -0.740 57.356 58.100 -0.008 0.000 1.136 99 Y CB 1.049 39.557 38.460 0.080 0.000 1.170 99 Y HN 0.265 nan 8.280 nan 0.000 0.470 100 K N 5.657 126.047 120.400 -0.017 0.000 2.281 100 K HA 0.184 4.513 4.320 0.015 0.000 0.272 100 K C 0.453 177.149 176.600 0.160 0.000 1.048 100 K CA -0.497 55.810 56.287 0.033 0.000 0.898 100 K CB 0.864 33.321 32.500 -0.071 0.000 1.128 100 K HN 0.758 nan 8.250 nan 0.000 0.460 101 N N 1.128 119.999 118.700 0.284 0.000 2.104 101 N HA -0.153 4.596 4.740 0.015 0.000 0.190 101 N C 1.661 177.253 175.510 0.136 0.000 1.024 101 N CA 1.881 55.103 53.050 0.287 0.000 0.853 101 N CB -0.132 38.432 38.487 0.128 0.000 1.008 101 N HN 0.649 nan 8.380 nan 0.000 0.424 102 T N -1.396 113.195 114.554 0.062 0.000 2.881 102 T HA -0.068 4.291 4.350 0.015 0.000 0.270 102 T C 0.905 175.607 174.700 0.003 0.000 1.068 102 T CA 1.126 63.240 62.100 0.023 0.000 1.131 102 T CB -0.041 68.829 68.868 0.004 0.000 0.871 102 T HN 0.008 nan 8.240 nan 0.000 0.479 103 D N 0.850 121.240 120.400 -0.016 0.000 2.379 103 D HA 0.135 4.784 4.640 0.015 0.000 0.208 103 D C 0.199 176.451 176.300 -0.079 0.000 1.065 103 D CA -0.074 53.894 54.000 -0.053 0.000 0.848 103 D CB -0.286 40.467 40.800 -0.078 0.000 0.949 103 D HN 0.228 nan 8.370 nan 0.000 0.509 104 N N 2.306 120.977 118.700 -0.049 0.000 2.686 104 N HA -0.205 4.544 4.740 0.015 0.000 0.261 104 N C -0.214 175.159 175.510 -0.229 0.000 1.001 104 N CA 0.891 53.917 53.050 -0.041 0.000 0.764 104 N CB -0.767 37.735 38.487 0.026 0.000 0.898 104 N HN 0.532 nan 8.380 nan 0.000 0.544 105 Q N -1.363 118.139 119.800 -0.496 0.000 2.829 105 Q HA 0.224 4.573 4.340 0.015 0.000 0.296 105 Q C -1.260 174.503 176.000 -0.395 0.000 0.893 105 Q CA -0.729 54.810 55.803 -0.439 0.000 0.772 105 Q CB 0.610 29.187 28.738 -0.269 0.000 1.489 105 Q HN 0.028 nan 8.270 nan 0.000 0.420 106 W N 0.536 121.541 121.300 -0.491 0.000 2.089 106 W HA 0.748 5.418 4.660 0.016 0.000 0.362 106 W C 0.004 176.307 176.519 -0.361 0.000 1.362 106 W CA -0.037 57.058 57.345 -0.416 0.000 1.460 106 W CB 0.586 29.805 29.460 -0.402 0.000 1.204 106 W HN 0.635 nan 8.180 nan 0.000 0.657 107 T N 0.692 115.187 114.554 -0.099 0.000 2.886 107 T HA 0.349 4.708 4.350 0.015 0.000 0.330 107 T C -0.880 173.763 174.700 -0.095 0.000 1.488 107 T CA -1.077 60.955 62.100 -0.113 0.000 1.054 107 T CB 1.885 70.704 68.868 -0.082 0.000 1.348 107 T HN 0.140 nan 8.240 nan 0.000 0.489 108 R N 1.297 121.796 120.500 -0.001 0.000 2.346 108 R HA 0.842 5.191 4.340 0.015 0.000 0.311 108 R C -0.477 175.908 176.300 0.141 0.000 0.983 108 R CA -0.916 55.266 56.100 0.137 0.000 0.880 108 R CB 1.460 31.909 30.300 0.247 0.000 1.100 108 R HN 0.307 nan 8.270 nan 0.000 0.453 109 R N 0.536 121.151 120.500 0.191 0.000 2.734 109 R HA 0.101 4.449 4.340 0.015 0.000 0.271 109 R C -1.645 174.813 176.300 0.262 0.000 1.021 109 R CA -0.970 55.274 56.100 0.240 0.000 0.893 109 R CB 0.989 31.453 30.300 0.274 0.000 1.244 109 R HN 0.595 nan 8.270 nan 0.000 0.464 110 D N 0.501 121.025 120.400 0.207 0.000 2.581 110 D HA -0.069 4.579 4.640 0.015 0.000 0.238 110 D C 0.530 176.977 176.300 0.244 0.000 1.145 110 D CA 0.498 54.494 54.000 -0.007 0.000 0.866 110 D CB 0.532 40.978 40.800 -0.592 0.000 1.151 110 D HN 0.494 nan 8.370 nan 0.000 0.500 111 c N 2.727 121.396 118.600 0.115 0.000 2.422 111 c HA -0.085 4.494 4.570 0.015 0.000 0.286 111 c C 2.278 176.494 174.090 0.210 0.000 1.412 111 c CA 0.956 57.368 56.329 0.139 0.000 1.786 111 c CB -1.045 41.408 42.510 -0.094 0.000 1.835 111 c HN 0.738 nan 8.230 nan 0.000 0.533 112 T N -0.973 113.627 114.554 0.076 0.000 3.067 112 T HA -0.022 4.336 4.350 0.015 0.000 0.261 112 T C 0.660 175.464 174.700 0.173 0.000 1.110 112 T CA 0.441 62.564 62.100 0.037 0.000 1.113 112 T CB 0.006 68.785 68.868 -0.149 0.000 0.917 112 T HN 0.466 nan 8.240 nan 0.000 0.499 113 W N 2.819 124.291 121.300 0.286 0.000 2.030 113 W HA 0.431 5.100 4.660 0.014 0.000 0.371 113 W C 0.847 177.430 176.519 0.106 0.000 1.456 113 W CA -0.860 56.556 57.345 0.118 0.000 1.570 113 W CB -0.240 29.239 29.460 0.031 0.000 1.249 113 W HN -0.066 nan 8.180 nan 0.000 0.677 114 T N -0.702 113.782 114.554 -0.116 0.000 2.859 114 T HA 0.765 5.124 4.350 0.015 0.000 0.281 114 T C -1.062 172.969 174.700 -1.116 0.000 1.005 114 T CA -0.348 61.577 62.100 -0.292 0.000 1.025 114 T CB 1.478 70.215 68.868 -0.218 0.000 0.977 114 T HN 0.099 nan 8.240 nan 0.000 0.458 115 F N -0.306 119.480 119.950 -0.274 0.000 2.713 115 F HA 0.575 5.111 4.527 0.015 0.000 0.311 115 F C 0.503 175.960 175.800 -0.572 0.000 1.141 115 F CA -1.089 56.546 58.000 -0.609 0.000 0.939 115 F CB 1.785 40.024 39.000 -1.269 0.000 1.325 115 F HN 0.656 nan 8.300 nan 0.000 0.453 116 S N 1.145 116.711 115.700 -0.223 0.000 2.617 116 S HA 0.682 5.161 4.470 0.015 0.000 0.255 116 S C -0.857 173.688 174.600 -0.092 0.000 1.318 116 S CA -0.269 57.771 58.200 -0.267 0.000 0.978 116 S CB 0.198 63.379 63.200 -0.032 0.000 0.961 116 S HN 0.479 nan 8.310 nan 0.000 0.582 117 F N -2.243 117.846 119.950 0.233 0.000 2.654 117 F HA 0.723 5.255 4.527 0.010 0.000 0.308 117 F C -1.502 174.474 175.800 0.293 0.000 1.108 117 F CA -1.404 56.773 58.000 0.294 0.000 0.957 117 F CB 1.395 40.604 39.000 0.348 0.000 1.309 117 F HN 0.143 nan 8.300 nan 0.000 0.446 118 V N 1.605 121.792 119.914 0.456 0.000 2.409 118 V HA 0.294 4.423 4.120 0.015 0.000 0.290 118 V C -0.319 175.922 176.094 0.246 0.000 1.017 118 V CA -0.717 61.755 62.300 0.287 0.000 0.841 118 V CB 1.192 33.129 31.823 0.191 0.000 1.003 118 V HN 0.996 nan 8.190 nan 0.000 0.426 119 c N 4.266 123.020 118.600 0.256 0.000 2.443 119 c HA 0.720 5.299 4.570 0.015 0.000 0.369 119 c C 0.275 174.476 174.090 0.184 0.000 1.241 119 c CA -0.561 55.883 56.329 0.193 0.000 2.413 119 c CB 0.780 43.423 42.510 0.221 0.000 2.451 119 c HN 0.949 nan 8.230 nan 0.000 0.595 120 K N 0.921 121.383 120.400 0.104 0.000 2.550 120 K HA 0.632 4.961 4.320 0.015 0.000 0.252 120 K C -1.380 175.193 176.600 -0.046 0.000 0.943 120 K CA -0.299 55.954 56.287 -0.057 0.000 0.806 120 K CB 1.434 33.811 32.500 -0.205 0.000 1.289 120 K HN 1.023 nan 8.250 nan 0.000 0.435 121 C N 1.647 120.895 119.300 -0.086 0.000 2.608 121 C HA 0.628 5.096 4.460 0.015 0.000 0.325 121 C C -2.953 172.022 174.990 -0.024 0.000 1.147 121 C CA -2.224 56.760 59.018 -0.057 0.000 1.359 121 C CB 1.122 28.798 27.740 -0.107 0.000 1.912 121 C HN 0.578 nan 8.230 nan 0.000 0.466 122 P HA 0.354 nan 4.420 nan 0.000 0.271 122 P C 0.435 177.751 177.300 0.026 0.000 1.226 122 P CA 0.747 63.962 63.100 0.192 0.000 0.765 122 P CB 0.664 32.512 31.700 0.247 0.000 0.835 123 A N 0.000 122.803 122.820 -0.028 0.000 2.254 123 A HA 0.000 4.329 4.320 0.015 0.000 0.244 123 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 123 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486