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 3i1p_1_M DATA FIRST_RESID 1 DATA SEQUENCE MLQPKRTKFR KMHKGRNRGL AQGTDVSFGS FGLKAVGRGR LTARQIEAAR DATA SEQUENCE RAMTRAVKRQ GKIWIRVFPD KPITEKPLAV RMGKGKGNVE YWVALIQPGK DATA SEQUENCE VLYEMDGVPE ELAREAFKLA AAKLPIKTTF VTKTVM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 L N 3.069 124.245 121.223 -0.079 0.000 4.667 2 L HA -0.219 4.121 4.340 -0.000 0.000 0.580 2 L C -0.372 176.242 176.870 -0.425 0.000 0.972 2 L CA 1.529 56.244 54.840 -0.208 0.000 0.460 2 L CB -1.083 40.777 42.059 -0.333 0.000 0.381 2 L HN 0.545 nan 8.230 nan 0.000 1.164 3 Q N 2.878 122.513 119.800 -0.276 0.000 2.849 3 Q HA 0.458 4.798 4.340 -0.000 0.000 0.267 3 Q C -2.948 173.018 176.000 -0.056 0.000 0.957 3 Q CA -1.698 53.845 55.803 -0.433 0.000 0.856 3 Q CB 1.411 29.637 28.738 -0.853 0.000 1.740 3 Q HN 0.288 nan 8.270 nan 0.000 0.441 4 P HA -0.039 nan 4.420 nan 0.000 0.262 4 P C 0.008 177.199 177.300 -0.182 0.000 1.182 4 P CA 0.049 63.061 63.100 -0.148 0.000 0.761 4 P CB 0.985 32.555 31.700 -0.217 0.000 0.795 5 K N 3.833 124.176 120.400 -0.096 0.000 2.103 5 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 5 K C 1.124 177.695 176.600 -0.048 0.000 1.048 5 K CA 1.497 57.748 56.287 -0.061 0.000 0.930 5 K CB 0.080 32.555 32.500 -0.041 0.000 0.716 5 K HN 0.696 nan 8.250 nan 0.000 0.444 6 R N -3.397 117.070 120.500 -0.055 0.000 2.795 6 R HA 0.593 4.933 4.340 -0.000 0.000 0.268 6 R C -1.217 175.072 176.300 -0.017 0.000 1.041 6 R CA -0.968 55.120 56.100 -0.019 0.000 0.927 6 R CB 1.321 31.614 30.300 -0.011 0.000 1.235 6 R HN -0.172 nan 8.270 nan 0.000 0.463 7 T N 0.562 115.131 114.554 0.026 0.000 3.291 7 T HA 0.171 4.521 4.350 -0.000 0.000 0.344 7 T C -0.570 174.139 174.700 0.015 0.000 1.293 7 T CA -0.768 61.364 62.100 0.054 0.000 1.108 7 T CB 1.667 70.622 68.868 0.145 0.000 1.231 7 T HN 0.528 nan 8.240 nan 0.000 0.474 8 K N 1.282 121.650 120.400 -0.054 0.000 2.616 8 K HA 0.273 4.593 4.320 -0.000 0.000 0.192 8 K C -0.625 175.571 176.600 -0.674 0.000 1.031 8 K CA 0.482 56.582 56.287 -0.312 0.000 1.004 8 K CB -0.323 31.975 32.500 -0.336 0.000 0.810 8 K HN 0.436 nan 8.250 nan 0.000 0.497 9 F N -0.668 119.311 119.950 0.048 0.000 2.787 9 F HA 0.308 4.835 4.527 0.000 0.000 0.340 9 F C 0.894 176.735 175.800 0.068 0.000 1.232 9 F CA -1.002 57.021 58.000 0.038 0.000 1.051 9 F CB 1.432 40.441 39.000 0.015 0.000 1.330 9 F HN -0.332 nan 8.300 nan 0.000 0.522 10 R N 1.571 122.186 120.500 0.191 0.000 2.070 10 R HA -0.007 4.333 4.340 -0.000 0.000 0.233 10 R C -0.075 176.260 176.300 0.058 0.000 1.137 10 R CA 1.176 57.348 56.100 0.121 0.000 0.945 10 R CB 0.035 30.370 30.300 0.057 0.000 0.845 10 R HN 0.504 nan 8.270 nan 0.000 0.430 11 K N 0.055 120.484 120.400 0.047 0.000 2.316 11 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 11 K C -0.166 176.416 176.600 -0.030 0.000 0.934 11 K CA -0.413 55.855 56.287 -0.031 0.000 0.802 11 K CB 2.718 35.186 32.500 -0.053 0.000 1.171 11 K HN -0.111 nan 8.250 nan 0.000 0.426 12 M N 0.844 120.412 119.600 -0.054 0.000 2.531 12 M HA 0.251 4.731 4.480 -0.000 0.000 0.262 12 M C 1.140 177.402 176.300 -0.063 0.000 1.168 12 M CA -0.325 54.928 55.300 -0.077 0.000 0.926 12 M CB 0.753 33.337 32.600 -0.026 0.000 1.445 12 M HN 0.707 nan 8.290 nan 0.000 0.531 13 H N -0.193 118.843 119.070 -0.057 0.000 2.320 13 H HA 0.006 4.562 4.556 -0.000 0.000 0.312 13 H C 1.348 176.650 175.328 -0.044 0.000 1.051 13 H CA 1.734 57.752 56.048 -0.050 0.000 1.339 13 H CB 0.490 30.222 29.762 -0.051 0.000 1.437 13 H HN 0.494 nan 8.280 nan 0.000 0.538 14 K N -2.471 117.999 120.400 0.118 0.000 1.796 14 K HA 0.040 4.360 4.320 -0.000 0.000 0.105 14 K C 0.807 177.423 176.600 0.027 0.000 2.302 14 K CA 0.697 57.007 56.287 0.039 0.000 1.130 14 K CB -0.081 32.429 32.500 0.016 0.000 2.552 14 K HN 0.560 nan 8.250 nan 0.000 0.410 15 G N 2.227 111.045 108.800 0.030 0.000 2.602 15 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.306 15 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.306 15 G C -0.883 174.021 174.900 0.007 0.000 1.301 15 G CA 0.984 46.094 45.100 0.016 0.000 0.974 15 G HN 0.697 nan 8.290 nan 0.000 0.547 16 R N -1.899 118.607 120.500 0.010 0.000 4.920 16 R HA 0.174 4.514 4.340 -0.000 0.000 0.241 16 R C -0.983 175.323 176.300 0.011 0.000 0.971 16 R CA -0.773 55.332 56.100 0.009 0.000 1.351 16 R CB -0.385 29.916 30.300 0.003 0.000 1.208 16 R HN 0.569 nan 8.270 nan 0.000 0.653 17 N N 1.572 120.280 118.700 0.014 0.000 2.344 17 N HA 0.110 4.850 4.740 -0.000 0.000 0.236 17 N C -0.089 175.428 175.510 0.012 0.000 1.279 17 N CA 0.014 53.073 53.050 0.015 0.000 0.882 17 N CB 0.380 38.878 38.487 0.018 0.000 1.110 17 N HN 0.500 nan 8.380 nan 0.000 0.436 18 R N 0.345 120.852 120.500 0.012 0.000 2.569 18 R HA 0.268 4.608 4.340 -0.000 0.000 0.429 18 R C 0.169 176.475 176.300 0.010 0.000 0.994 18 R CA -0.233 55.873 56.100 0.009 0.000 1.089 18 R CB -0.214 30.090 30.300 0.007 0.000 1.420 18 R HN 0.895 nan 8.270 nan 0.000 0.615 19 G N 1.232 110.040 108.800 0.013 0.000 2.880 19 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.617 19 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.617 19 G C -0.310 174.598 174.900 0.013 0.000 1.493 19 G CA -0.496 44.611 45.100 0.013 0.000 0.916 19 G HN 0.278 nan 8.290 nan 0.000 0.553 20 L N -1.886 119.345 121.223 0.013 0.000 2.586 20 L HA 0.036 4.376 4.340 -0.000 0.000 0.690 20 L C 1.228 178.106 176.870 0.013 0.000 1.053 20 L CA 1.066 55.913 54.840 0.012 0.000 1.383 20 L CB -2.090 39.974 42.059 0.010 0.000 2.057 20 L HN 2.476 nan 8.230 nan 0.000 0.951 21 A N 3.675 126.504 122.820 0.015 0.000 2.310 21 A HA 0.562 4.882 4.320 -0.000 0.000 0.260 21 A C 1.088 178.680 177.584 0.014 0.000 1.112 21 A CA 0.170 52.216 52.037 0.016 0.000 0.804 21 A CB 0.413 19.424 19.000 0.019 0.000 1.081 21 A HN 0.692 nan 8.150 nan 0.000 0.499 22 Q N -0.411 119.398 119.800 0.015 0.000 2.322 22 Q HA 0.138 4.478 4.340 -0.000 0.000 0.250 22 Q C 0.848 176.857 176.000 0.016 0.000 0.853 22 Q CA 0.906 56.717 55.803 0.013 0.000 0.951 22 Q CB 0.252 28.997 28.738 0.012 0.000 1.114 22 Q HN 0.811 nan 8.270 nan 0.000 0.523 23 G N 1.114 109.927 108.800 0.022 0.000 3.058 23 G HA2 0.358 4.318 3.960 -0.000 0.000 0.316 23 G HA3 0.358 4.318 3.960 -0.000 0.000 0.316 23 G C 0.291 175.210 174.900 0.032 0.000 0.951 23 G CA -0.061 45.058 45.100 0.032 0.000 1.535 23 G HN -0.014 nan 8.290 nan 0.000 0.500 24 T N 0.955 115.523 114.554 0.023 0.000 2.967 24 T HA 0.027 4.377 4.350 -0.000 0.000 0.238 24 T C 0.985 175.697 174.700 0.020 0.000 1.024 24 T CA 0.256 62.368 62.100 0.020 0.000 1.234 24 T CB -0.088 68.787 68.868 0.011 0.000 0.931 24 T HN 0.350 nan 8.240 nan 0.000 0.417 25 D N 1.610 122.014 120.400 0.007 0.000 2.335 25 D HA 0.138 4.778 4.640 -0.000 0.000 0.236 25 D C -0.168 176.144 176.300 0.018 0.000 1.297 25 D CA 0.021 54.019 54.000 -0.003 0.000 0.906 25 D CB 0.419 41.205 40.800 -0.024 0.000 1.164 25 D HN 0.032 nan 8.370 nan 0.000 0.469 26 V N 1.050 120.969 119.914 0.008 0.000 2.304 26 V HA 0.097 4.217 4.120 -0.000 0.000 0.262 26 V C 0.904 177.017 176.094 0.032 0.000 1.061 26 V CA -0.244 62.088 62.300 0.054 0.000 0.872 26 V CB 0.605 32.446 31.823 0.030 0.000 1.077 26 V HN 0.380 nan 8.190 nan 0.000 0.480 27 S N 2.662 118.391 115.700 0.050 0.000 2.634 27 S HA 0.362 4.832 4.470 -0.000 0.000 0.221 27 S C 0.631 174.888 174.600 -0.571 0.000 0.952 27 S CA 0.293 58.364 58.200 -0.214 0.000 0.930 27 S CB -0.129 62.901 63.200 -0.282 0.000 0.780 27 S HN 0.736 nan 8.310 nan 0.000 0.498 28 F N 0.052 119.924 119.950 -0.131 0.000 1.901 28 F HA 0.384 4.911 4.527 0.000 0.000 0.239 28 F C 1.576 177.398 175.800 0.037 0.000 1.133 28 F CA -0.338 57.485 58.000 -0.296 0.000 1.271 28 F CB -0.530 37.955 39.000 -0.858 0.000 1.652 28 F HN 0.149 nan 8.300 nan 0.000 0.543 29 G N -0.021 109.157 108.800 0.630 0.000 2.535 29 G HA2 0.382 4.342 3.960 -0.000 0.000 0.303 29 G HA3 0.382 4.342 3.960 -0.000 0.000 0.303 29 G C 0.554 175.605 174.900 0.252 0.000 1.237 29 G CA 0.200 45.677 45.100 0.629 0.000 0.986 29 G HN 0.246 nan 8.290 nan 0.000 0.494 30 S N -1.665 114.113 115.700 0.130 0.000 2.548 30 S HA 0.334 4.804 4.470 -0.000 0.000 0.215 30 S C -0.040 174.248 174.600 -0.520 0.000 0.976 30 S CA -0.129 57.957 58.200 -0.191 0.000 0.908 30 S CB -0.073 62.974 63.200 -0.256 0.000 0.781 30 S HN 0.275 nan 8.310 nan 0.000 0.519 31 F N 0.781 120.787 119.950 0.094 0.000 2.557 31 F HA 0.727 5.254 4.527 0.000 0.000 0.316 31 F C 0.566 176.466 175.800 0.167 0.000 1.141 31 F CA -0.671 57.342 58.000 0.021 0.000 0.922 31 F CB 2.097 41.092 39.000 -0.008 0.000 1.194 31 F HN 0.182 nan 8.300 nan 0.000 0.443 32 G N 2.133 111.119 108.800 0.309 0.000 2.866 32 G HA2 0.706 4.666 3.960 -0.000 0.000 0.289 32 G HA3 0.706 4.666 3.960 -0.000 0.000 0.289 32 G C -2.316 172.862 174.900 0.463 0.000 1.396 32 G CA -0.853 44.516 45.100 0.448 0.000 0.848 32 G HN 0.601 nan 8.290 nan 0.000 0.515 33 L N 0.583 121.980 121.223 0.290 0.000 2.343 33 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 33 L C -0.374 176.565 176.870 0.114 0.000 0.996 33 L CA -0.929 54.011 54.840 0.168 0.000 0.831 33 L CB 1.734 43.662 42.059 -0.220 0.000 1.232 33 L HN 0.400 nan 8.230 nan 0.000 0.413 34 K N 2.589 123.063 120.400 0.123 0.000 2.237 34 K HA 0.433 4.753 4.320 -0.000 0.000 0.270 34 K C 0.636 177.280 176.600 0.074 0.000 1.015 34 K CA 0.702 57.041 56.287 0.086 0.000 0.949 34 K CB 1.710 34.259 32.500 0.082 0.000 0.976 34 K HN 0.638 nan 8.250 nan 0.000 0.472 35 A N 2.602 125.455 122.820 0.054 0.000 1.821 35 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 35 A C -0.050 177.564 177.584 0.050 0.000 1.216 35 A CA 1.465 53.529 52.037 0.046 0.000 0.615 35 A CB -0.681 18.339 19.000 0.034 0.000 0.862 35 A HN 0.824 nan 8.150 nan 0.000 0.450 36 V N -1.017 118.924 119.914 0.045 0.000 5.999 36 V HA 0.180 4.300 4.120 -0.000 0.000 0.275 36 V C 0.346 176.464 176.094 0.039 0.000 0.606 36 V CA 0.954 63.281 62.300 0.044 0.000 0.836 36 V CB -2.433 29.423 31.823 0.055 0.000 0.869 36 V HN 2.364 nan 8.190 nan 0.000 0.497 37 G N 2.673 111.493 108.800 0.033 0.000 2.334 37 G HA2 0.353 4.313 3.960 -0.000 0.000 0.566 37 G HA3 0.353 4.313 3.960 -0.000 0.000 0.566 37 G C -1.059 173.858 174.900 0.028 0.000 1.413 37 G CA -0.553 44.565 45.100 0.030 0.000 0.993 37 G HN 0.759 nan 8.290 nan 0.000 0.642 38 R N -0.221 120.294 120.500 0.025 0.000 2.832 38 R HA 0.907 5.247 4.340 -0.000 0.000 0.271 38 R C 0.365 176.680 176.300 0.025 0.000 0.996 38 R CA -0.349 55.766 56.100 0.024 0.000 0.977 38 R CB 2.031 32.344 30.300 0.021 0.000 1.168 38 R HN 2.204 nan 8.270 nan 0.000 0.482 39 G N 0.711 109.527 108.800 0.027 0.000 2.369 39 G HA2 0.053 4.013 3.960 -0.000 0.000 0.295 39 G HA3 0.053 4.013 3.960 -0.000 0.000 0.295 39 G C -1.751 173.170 174.900 0.035 0.000 1.298 39 G CA -1.204 43.914 45.100 0.030 0.000 0.940 39 G HN 0.682 nan 8.290 nan 0.000 0.536 40 R N -0.771 119.755 120.500 0.043 0.000 2.494 40 R HA 0.779 5.119 4.340 -0.000 0.000 0.305 40 R C -1.308 175.029 176.300 0.061 0.000 0.959 40 R CA -0.907 55.225 56.100 0.054 0.000 0.864 40 R CB 1.873 32.213 30.300 0.066 0.000 1.159 40 R HN 0.301 nan 8.270 nan 0.000 0.446 41 L N 2.631 123.887 121.223 0.055 0.000 2.265 41 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 41 L C 0.139 177.052 176.870 0.072 0.000 1.033 41 L CA 0.077 54.949 54.840 0.053 0.000 0.814 41 L CB 1.879 43.957 42.059 0.031 0.000 1.203 41 L HN 0.745 nan 8.230 nan 0.000 0.423 42 T N 2.315 116.919 114.554 0.084 0.000 2.926 42 T HA 0.128 4.478 4.350 -0.000 0.000 0.307 42 T C 1.480 176.227 174.700 0.079 0.000 1.059 42 T CA 0.379 62.550 62.100 0.117 0.000 1.122 42 T CB 1.231 70.121 68.868 0.037 0.000 0.972 42 T HN 0.760 nan 8.240 nan 0.000 0.545 43 A N 3.605 126.493 122.820 0.114 0.000 1.948 43 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 43 A C 2.332 179.934 177.584 0.030 0.000 1.177 43 A CA 1.508 53.574 52.037 0.048 0.000 0.636 43 A CB -0.359 18.703 19.000 0.103 0.000 0.815 43 A HN 0.847 nan 8.150 nan 0.000 0.449 44 R N -0.930 119.591 120.500 0.034 0.000 2.062 44 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 44 R C 2.469 178.779 176.300 0.017 0.000 1.125 44 R CA 1.287 57.396 56.100 0.015 0.000 0.966 44 R CB -0.463 29.831 30.300 -0.010 0.000 0.861 44 R HN 0.687 nan 8.270 nan 0.000 0.433 45 Q N 1.053 120.862 119.800 0.016 0.000 2.062 45 Q HA -0.199 4.141 4.340 -0.000 0.000 0.209 45 Q C 2.366 178.402 176.000 0.060 0.000 0.996 45 Q CA 2.147 57.966 55.803 0.026 0.000 0.859 45 Q CB -0.458 28.296 28.738 0.027 0.000 0.920 45 Q HN 0.509 nan 8.270 nan 0.000 0.415 46 I N -1.773 118.844 120.570 0.078 0.000 2.315 46 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 46 I C 2.182 178.404 176.117 0.175 0.000 1.117 46 I CA 1.303 62.697 61.300 0.156 0.000 1.404 46 I CB -0.397 37.636 38.000 0.054 0.000 1.071 46 I HN 0.100 nan 8.210 nan 0.000 0.419 47 E N 1.870 122.120 120.200 0.084 0.000 2.046 47 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 47 E C 2.367 178.999 176.600 0.052 0.000 0.982 47 E CA 1.543 57.985 56.400 0.070 0.000 0.800 47 E CB -0.034 29.687 29.700 0.035 0.000 0.756 47 E HN 0.593 nan 8.360 nan 0.000 0.449 48 A N 1.245 124.084 122.820 0.032 0.000 1.902 48 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 48 A C 2.369 179.944 177.584 -0.015 0.000 1.181 48 A CA 2.091 54.132 52.037 0.007 0.000 0.623 48 A CB -0.627 18.373 19.000 0.000 0.000 0.818 48 A HN 0.288 nan 8.150 nan 0.000 0.443 49 A N -0.970 121.842 122.820 -0.012 0.000 2.121 49 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 49 A C 2.201 179.633 177.584 -0.253 0.000 1.154 49 A CA 1.444 53.417 52.037 -0.106 0.000 0.679 49 A CB -0.425 18.537 19.000 -0.063 0.000 0.795 49 A HN 0.528 nan 8.150 nan 0.000 0.458 50 R N -0.518 119.925 120.500 -0.094 0.000 2.075 50 R HA -0.005 4.335 4.340 -0.000 0.000 0.220 50 R C 2.391 178.665 176.300 -0.043 0.000 1.118 50 R CA 1.001 57.059 56.100 -0.070 0.000 0.986 50 R CB -0.298 30.101 30.300 0.164 0.000 0.884 50 R HN 0.537 nan 8.270 nan 0.000 0.439 51 R N 0.297 120.789 120.500 -0.013 0.000 2.096 51 R HA -0.122 4.218 4.340 -0.000 0.000 0.240 51 R C 1.946 178.232 176.300 -0.024 0.000 1.139 51 R CA 1.943 58.037 56.100 -0.009 0.000 0.952 51 R CB -0.359 29.939 30.300 -0.002 0.000 0.854 51 R HN 0.267 nan 8.270 nan 0.000 0.436 52 A N 0.692 123.489 122.820 -0.038 0.000 2.119 52 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 52 A C 2.084 179.645 177.584 -0.038 0.000 1.153 52 A CA 1.211 53.226 52.037 -0.037 0.000 0.692 52 A CB -0.473 18.503 19.000 -0.040 0.000 0.799 52 A HN 0.592 nan 8.150 nan 0.000 0.458 53 M N -0.894 118.672 119.600 -0.055 0.000 2.160 53 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 53 M C 1.814 178.115 176.300 0.001 0.000 1.073 53 M CA 2.173 57.459 55.300 -0.024 0.000 1.142 53 M CB -0.316 32.235 32.600 -0.081 0.000 1.358 53 M HN 0.276 nan 8.290 nan 0.000 0.422 54 T N 0.455 115.004 114.554 -0.007 0.000 2.915 54 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 54 T C 1.716 176.407 174.700 -0.015 0.000 1.071 54 T CA 1.229 63.325 62.100 -0.007 0.000 1.132 54 T CB -0.312 68.554 68.868 -0.004 0.000 0.878 54 T HN 0.327 nan 8.240 nan 0.000 0.479 55 R N 1.721 122.211 120.500 -0.017 0.000 2.083 55 R HA -0.001 4.339 4.340 -0.000 0.000 0.237 55 R C 2.418 178.704 176.300 -0.024 0.000 1.137 55 R CA 1.762 57.851 56.100 -0.019 0.000 0.951 55 R CB -1.027 29.262 30.300 -0.019 0.000 0.851 55 R HN 0.384 nan 8.270 nan 0.000 0.434 56 A N -0.105 122.699 122.820 -0.027 0.000 1.841 56 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 56 A C 2.278 179.836 177.584 -0.043 0.000 1.199 56 A CA 2.369 54.384 52.037 -0.036 0.000 0.621 56 A CB -1.344 17.631 19.000 -0.041 0.000 0.835 56 A HN 0.296 nan 8.150 nan 0.000 0.445 57 V N -2.913 116.973 119.914 -0.046 0.000 2.453 57 V HA -0.145 3.975 4.120 -0.000 0.000 0.252 57 V C 1.105 177.174 176.094 -0.041 0.000 1.068 57 V CA 2.014 64.282 62.300 -0.053 0.000 1.070 57 V CB -1.454 30.335 31.823 -0.057 0.000 0.664 57 V HN 0.700 nan 8.190 nan 0.000 0.461 58 K N -0.991 119.389 120.400 -0.032 0.000 1.968 58 K HA -0.267 4.053 4.320 -0.000 0.000 0.393 58 K C 0.649 177.233 176.600 -0.026 0.000 1.775 58 K CA 1.357 57.628 56.287 -0.026 0.000 0.654 58 K CB -0.985 31.500 32.500 -0.025 0.000 1.066 58 K HN 0.416 nan 8.250 nan 0.000 0.701 59 R N 2.472 122.958 120.500 -0.023 0.000 4.154 59 R HA 0.025 4.365 4.340 -0.000 0.000 0.186 59 R C -0.692 175.591 176.300 -0.027 0.000 1.750 59 R CA 0.564 56.650 56.100 -0.023 0.000 1.431 59 R CB -0.318 29.972 30.300 -0.017 0.000 1.383 59 R HN 0.209 nan 8.270 nan 0.000 0.788 60 Q N -0.096 119.683 119.800 -0.035 0.000 2.315 60 Q HA 0.412 4.752 4.340 -0.000 0.000 0.273 60 Q C -0.214 175.754 176.000 -0.053 0.000 1.053 60 Q CA -0.386 55.392 55.803 -0.041 0.000 0.817 60 Q CB 2.450 31.162 28.738 -0.043 0.000 1.326 60 Q HN 0.600 nan 8.270 nan 0.000 0.423 61 G N 1.949 110.716 108.800 -0.054 0.000 2.698 61 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.233 61 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.233 61 G C -0.918 173.905 174.900 -0.129 0.000 1.352 61 G CA -0.205 44.850 45.100 -0.075 0.000 0.879 61 G HN 0.501 nan 8.290 nan 0.000 0.567 62 K N -1.064 119.209 120.400 -0.212 0.000 2.208 62 K HA 0.838 5.158 4.320 -0.000 0.000 0.247 62 K C -0.872 175.446 176.600 -0.470 0.000 0.953 62 K CA -0.790 55.239 56.287 -0.431 0.000 0.837 62 K CB 1.303 33.373 32.500 -0.716 0.000 1.131 62 K HN 0.638 nan 8.250 nan 0.000 0.431 63 I N 2.810 123.034 120.570 -0.577 0.000 2.548 63 I HA 0.415 4.585 4.170 -0.000 0.000 0.287 63 I C -1.297 174.609 176.117 -0.351 0.000 1.103 63 I CA -0.302 60.812 61.300 -0.310 0.000 1.049 63 I CB 1.231 39.193 38.000 -0.064 0.000 1.232 63 I HN 0.481 nan 8.210 nan 0.000 0.429 64 W N 6.470 127.826 121.300 0.094 0.000 2.850 64 W HA 0.736 5.396 4.660 0.000 0.000 0.349 64 W C -0.779 175.718 176.519 -0.037 0.000 1.133 64 W CA -0.874 56.456 57.345 -0.025 0.000 1.117 64 W CB 1.644 31.009 29.460 -0.159 0.000 1.442 64 W HN 0.110 nan 8.180 nan 0.000 0.575 65 I N 1.668 122.310 120.570 0.120 0.000 2.534 65 I HA 0.282 4.452 4.170 -0.000 0.000 0.286 65 I C 0.868 176.925 176.117 -0.100 0.000 1.094 65 I CA -0.644 60.607 61.300 -0.081 0.000 1.055 65 I CB 2.413 40.358 38.000 -0.092 0.000 1.225 65 I HN 0.358 nan 8.210 nan 0.000 0.435 66 R N 2.770 123.193 120.500 -0.128 0.000 2.173 66 R HA 0.111 4.451 4.340 -0.000 0.000 0.208 66 R C 0.478 176.755 176.300 -0.039 0.000 1.035 66 R CA 0.598 56.647 56.100 -0.085 0.000 1.004 66 R CB 0.426 30.699 30.300 -0.046 0.000 0.917 66 R HN 0.570 nan 8.270 nan 0.000 0.462 67 V N -0.345 119.522 119.914 -0.077 0.000 2.432 67 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 67 V C -0.510 175.600 176.094 0.026 0.000 1.046 67 V CA -0.563 61.718 62.300 -0.032 0.000 0.945 67 V CB 0.477 32.251 31.823 -0.082 0.000 0.992 67 V HN -0.076 nan 8.190 nan 0.000 0.471 68 F N 7.226 127.136 119.950 -0.066 0.000 2.482 68 F HA 0.649 5.176 4.527 -0.000 0.000 0.331 68 F C -1.463 174.320 175.800 -0.028 0.000 1.115 68 F CA -2.120 55.846 58.000 -0.057 0.000 0.955 68 F CB 2.329 41.290 39.000 -0.065 0.000 1.136 68 F HN 0.414 nan 8.300 nan 0.000 0.452 69 P HA -0.295 nan 4.420 nan 0.000 0.211 69 P C 0.569 177.858 177.300 -0.019 0.000 1.038 69 P CA 2.783 65.700 63.100 -0.305 0.000 0.988 69 P CB 0.068 31.436 31.700 -0.554 0.000 0.758 70 D N -3.085 117.346 120.400 0.052 0.000 4.295 70 D HA -0.226 4.414 4.640 -0.000 0.000 0.191 70 D C 0.217 176.679 176.300 0.270 0.000 1.005 70 D CA 2.029 56.159 54.000 0.218 0.000 2.235 70 D CB -1.652 39.285 40.800 0.229 0.000 1.149 70 D HN 0.281 nan 8.370 nan 0.000 0.414 71 K N 1.339 121.880 120.400 0.234 0.000 2.412 71 K HA 0.266 4.586 4.320 -0.000 0.000 0.281 71 K C -2.096 174.671 176.600 0.279 0.000 1.027 71 K CA -0.731 55.690 56.287 0.223 0.000 0.989 71 K CB 1.315 33.881 32.500 0.110 0.000 0.935 71 K HN -0.012 nan 8.250 nan 0.000 0.475 72 P HA -0.097 nan 4.420 nan 0.000 0.209 72 P C -0.586 176.472 177.300 -0.402 0.000 1.053 72 P CA 0.145 63.102 63.100 -0.239 0.000 0.855 72 P CB 0.104 31.672 31.700 -0.220 0.000 0.566 73 I N -2.969 117.380 120.570 -0.369 0.000 6.991 73 I HA -0.094 4.076 4.170 -0.000 0.000 0.305 73 I C -0.590 175.263 176.117 -0.440 0.000 1.833 73 I CA 0.155 61.204 61.300 -0.418 0.000 2.037 73 I CB -1.890 35.735 38.000 -0.625 0.000 3.577 73 I HN 0.344 nan 8.210 nan 0.000 0.169 74 T N 3.694 118.091 114.554 -0.261 0.000 2.893 74 T HA 0.891 5.241 4.350 -0.000 0.000 0.293 74 T C -0.599 174.045 174.700 -0.095 0.000 1.027 74 T CA -0.852 61.138 62.100 -0.182 0.000 0.988 74 T CB 3.065 71.854 68.868 -0.132 0.000 1.043 74 T HN 0.481 nan 8.240 nan 0.000 0.461 75 E N 1.084 121.252 120.200 -0.053 0.000 2.256 75 E HA 0.349 4.699 4.350 -0.000 0.000 0.268 75 E C -0.979 175.616 176.600 -0.008 0.000 0.877 75 E CA -0.934 55.462 56.400 -0.006 0.000 0.757 75 E CB 2.626 32.352 29.700 0.042 0.000 1.183 75 E HN 0.564 nan 8.360 nan 0.000 0.418 76 K N 3.420 123.817 120.400 -0.006 0.000 2.368 76 K HA 0.160 4.480 4.320 -0.000 0.000 0.282 76 K C -1.909 174.691 176.600 0.001 0.000 1.035 76 K CA -1.335 54.949 56.287 -0.005 0.000 0.973 76 K CB 0.460 32.958 32.500 -0.004 0.000 0.957 76 K HN 0.225 nan 8.250 nan 0.000 0.474 77 P HA -0.196 nan 4.420 nan 0.000 0.296 77 P C 0.544 177.845 177.300 0.003 0.000 1.407 77 P CA -0.218 62.884 63.100 0.003 0.000 0.793 77 P CB 0.297 31.998 31.700 0.001 0.000 1.675 78 L N -1.385 119.839 121.223 0.002 0.000 2.562 78 L HA 0.252 4.592 4.340 -0.000 0.000 0.188 78 L C 1.339 178.210 176.870 0.001 0.000 1.342 78 L CA 0.918 55.759 54.840 0.002 0.000 1.104 78 L CB -1.157 40.903 42.059 0.001 0.000 1.257 78 L HN 0.137 nan 8.230 nan 0.000 0.632 79 A N 0.687 123.507 122.820 0.001 0.000 2.604 79 A HA 0.275 4.595 4.320 -0.000 0.000 0.248 79 A C -0.039 177.545 177.584 0.000 0.000 1.466 79 A CA 0.118 52.155 52.037 0.000 0.000 1.222 79 A CB -1.030 17.971 19.000 0.000 0.000 0.945 79 A HN 0.186 nan 8.150 nan 0.000 0.600 80 V N -0.085 119.829 119.914 0.000 0.000 2.581 80 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 80 V C 0.304 176.398 176.094 -0.000 0.000 1.041 80 V CA -1.082 61.218 62.300 -0.000 0.000 0.907 80 V CB 1.441 33.263 31.823 -0.001 0.000 0.994 80 V HN 0.763 nan 8.190 nan 0.000 0.442 81 R N 4.858 125.358 120.500 -0.000 0.000 2.801 81 R HA 0.392 4.732 4.340 -0.000 0.000 0.273 81 R C 0.201 176.501 176.300 -0.001 0.000 1.080 81 R CA -0.292 55.808 56.100 -0.000 0.000 1.197 81 R CB 0.289 30.589 30.300 -0.000 0.000 1.109 81 R HN 0.626 nan 8.270 nan 0.000 0.535 82 M N 0.259 119.858 119.600 -0.001 0.000 2.267 82 M HA 0.193 4.673 4.480 -0.000 0.000 0.303 82 M C 0.771 177.071 176.300 -0.001 0.000 1.164 82 M CA -0.127 55.172 55.300 -0.001 0.000 1.060 82 M CB 0.787 33.386 32.600 -0.001 0.000 1.455 82 M HN 0.857 nan 8.290 nan 0.000 0.483 83 G N 2.291 111.090 108.800 -0.001 0.000 2.290 83 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.270 83 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.270 83 G C 0.378 175.278 174.900 0.001 0.000 0.891 83 G CA 0.297 45.397 45.100 0.000 0.000 1.321 83 G HN 0.621 nan 8.290 nan 0.000 0.425 84 K N 0.046 120.446 120.400 0.001 0.000 2.589 84 K HA 0.442 4.762 4.320 -0.000 0.000 0.198 84 K C 0.707 177.308 176.600 0.001 0.000 1.114 84 K CA 0.404 56.691 56.287 0.001 0.000 1.070 84 K CB 0.791 33.291 32.500 0.000 0.000 0.860 84 K HN 1.868 nan 8.250 nan 0.000 0.536 85 G N 1.547 110.347 108.800 0.002 0.000 2.627 85 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.680 85 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.680 85 G C -1.305 173.594 174.900 -0.002 0.000 1.341 85 G CA -1.028 44.073 45.100 0.001 0.000 0.835 85 G HN 0.045 nan 8.290 nan 0.000 0.643 86 K N 1.353 121.752 120.400 -0.002 0.000 2.294 86 K HA 0.466 4.786 4.320 -0.000 0.000 0.288 86 K C 1.273 177.861 176.600 -0.019 0.000 1.072 86 K CA 0.304 56.586 56.287 -0.008 0.000 0.960 86 K CB -0.183 32.314 32.500 -0.005 0.000 1.043 86 K HN 1.192 nan 8.250 nan 0.000 0.455 87 G N 3.894 112.681 108.800 -0.021 0.000 2.349 87 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 87 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 87 G C -0.127 174.745 174.900 -0.046 0.000 1.240 87 G CA -0.426 44.657 45.100 -0.027 0.000 0.870 87 G HN 0.923 nan 8.290 nan 0.000 0.528 88 N N -0.167 118.505 118.700 -0.046 0.000 2.371 88 N HA 0.265 5.005 4.740 -0.000 0.000 0.243 88 N C 0.447 175.890 175.510 -0.110 0.000 1.287 88 N CA -0.174 52.835 53.050 -0.069 0.000 0.911 88 N CB 0.570 39.026 38.487 -0.050 0.000 1.142 88 N HN 0.618 nan 8.380 nan 0.000 0.451 89 V N -2.705 117.106 119.914 -0.172 0.000 3.096 89 V HA 0.161 4.281 4.120 -0.000 0.000 0.306 89 V C 0.565 176.527 176.094 -0.220 0.000 1.088 89 V CA 0.051 62.178 62.300 -0.288 0.000 1.129 89 V CB 0.273 31.806 31.823 -0.484 0.000 1.014 89 V HN 0.908 nan 8.190 nan 0.000 0.486 90 E N 1.074 121.133 120.200 -0.234 0.000 2.603 90 E HA 0.245 4.595 4.350 -0.000 0.000 0.218 90 E C -0.980 175.652 176.600 0.053 0.000 0.878 90 E CA 0.167 56.538 56.400 -0.048 0.000 1.348 90 E CB 1.461 31.204 29.700 0.072 0.000 1.318 90 E HN 0.931 nan 8.360 nan 0.000 0.673 91 Y N -2.254 117.900 120.300 -0.243 0.000 2.573 91 Y HA 0.443 4.993 4.550 -0.000 0.000 0.328 91 Y C -1.768 173.995 175.900 -0.229 0.000 1.170 91 Y CA -1.963 56.043 58.100 -0.156 0.000 1.078 91 Y CB -0.130 38.308 38.460 -0.036 0.000 1.341 91 Y HN -0.195 nan 8.280 nan 0.000 0.459 92 W N 2.546 123.838 121.300 -0.014 0.000 2.260 92 W HA 0.770 5.430 4.660 -0.000 0.000 0.366 92 W C -0.579 175.933 176.519 -0.012 0.000 1.315 92 W CA -0.808 56.482 57.345 -0.092 0.000 1.458 92 W CB 1.225 30.651 29.460 -0.057 0.000 1.255 92 W HN 0.586 nan 8.180 nan 0.000 0.671 93 V N 0.416 120.452 119.914 0.205 0.000 3.036 93 V HA 0.704 4.824 4.120 -0.000 0.000 0.288 93 V C -1.599 174.550 176.094 0.091 0.000 1.407 93 V CA -1.106 61.278 62.300 0.141 0.000 0.983 93 V CB 1.549 33.459 31.823 0.144 0.000 1.128 93 V HN 0.828 nan 8.190 nan 0.000 0.439 94 A N 6.146 128.999 122.820 0.055 0.000 2.258 94 A HA 0.772 5.093 4.320 -0.000 0.000 0.316 94 A C -0.808 176.801 177.584 0.042 0.000 1.279 94 A CA -0.506 51.557 52.037 0.043 0.000 0.876 94 A CB 0.727 19.733 19.000 0.010 0.000 1.170 94 A HN 0.972 nan 8.150 nan 0.000 0.520 95 L N 4.022 125.272 121.223 0.045 0.000 2.623 95 L HA 0.150 4.490 4.340 -0.000 0.000 0.281 95 L C 0.427 177.316 176.870 0.031 0.000 1.150 95 L CA 0.684 55.547 54.840 0.038 0.000 0.965 95 L CB -0.946 41.135 42.059 0.036 0.000 1.303 95 L HN 0.648 nan 8.230 nan 0.000 0.467 96 I N 1.887 122.472 120.570 0.026 0.000 2.488 96 I HA 0.605 4.775 4.170 -0.000 0.000 0.299 96 I C -0.249 175.881 176.117 0.022 0.000 0.984 96 I CA -0.468 60.844 61.300 0.021 0.000 1.250 96 I CB 1.281 39.288 38.000 0.013 0.000 1.389 96 I HN 0.573 nan 8.210 nan 0.000 0.488 97 Q N 4.354 124.166 119.800 0.021 0.000 2.458 97 Q HA 0.626 4.966 4.340 -0.000 0.000 0.282 97 Q C -2.963 173.051 176.000 0.023 0.000 1.106 97 Q CA -2.548 53.267 55.803 0.021 0.000 0.814 97 Q CB 0.718 29.468 28.738 0.020 0.000 1.425 97 Q HN 0.409 nan 8.270 nan 0.000 0.437 98 P HA 0.037 nan 4.420 nan 0.000 0.258 98 P C 0.590 177.905 177.300 0.025 0.000 1.172 98 P CA 2.242 65.358 63.100 0.026 0.000 0.762 98 P CB -0.041 31.674 31.700 0.024 0.000 0.764 99 G N 2.989 111.806 108.800 0.029 0.000 2.659 99 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.202 99 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.202 99 G C -0.095 174.822 174.900 0.029 0.000 1.186 99 G CA -0.577 44.539 45.100 0.028 0.000 0.783 99 G HN 0.456 nan 8.290 nan 0.000 0.521 100 K N 1.855 122.269 120.400 0.024 0.000 2.404 100 K HA 0.211 4.531 4.320 -0.000 0.000 0.271 100 K C 0.570 177.183 176.600 0.021 0.000 1.130 100 K CA 0.389 56.688 56.287 0.019 0.000 1.181 100 K CB 0.640 33.147 32.500 0.011 0.000 0.840 100 K HN 0.761 nan 8.250 nan 0.000 0.483 101 V N 6.248 126.179 119.914 0.029 0.000 2.521 101 V HA -0.061 4.059 4.120 -0.000 0.000 0.286 101 V C 1.209 177.301 176.094 -0.003 0.000 1.034 101 V CA -0.221 62.103 62.300 0.041 0.000 1.045 101 V CB 0.299 32.166 31.823 0.073 0.000 0.974 101 V HN 0.522 nan 8.190 nan 0.000 0.480 102 L N 6.926 128.135 121.223 -0.023 0.000 2.062 102 L HA 0.256 4.596 4.340 -0.000 0.000 0.202 102 L C 0.570 177.216 176.870 -0.372 0.000 1.079 102 L CA 1.502 56.222 54.840 -0.199 0.000 0.755 102 L CB -1.346 40.651 42.059 -0.104 0.000 0.913 102 L HN 0.686 nan 8.230 nan 0.000 0.445 103 Y N -1.258 119.004 120.300 -0.063 0.000 2.753 103 Y HA 0.614 5.164 4.550 -0.000 0.000 0.324 103 Y C 0.098 176.106 175.900 0.181 0.000 1.147 103 Y CA -1.139 56.956 58.100 -0.008 0.000 1.173 103 Y CB 1.093 39.438 38.460 -0.192 0.000 1.361 103 Y HN -0.038 nan 8.280 nan 0.000 0.545 104 E N 0.299 120.813 120.200 0.523 0.000 2.407 104 E HA 0.490 4.840 4.350 -0.000 0.000 0.279 104 E C -1.684 175.192 176.600 0.460 0.000 1.012 104 E CA -0.913 55.828 56.400 0.568 0.000 0.800 104 E CB 3.153 33.201 29.700 0.580 0.000 1.276 104 E HN 0.488 nan 8.360 nan 0.000 0.452 105 M N 0.939 120.765 119.600 0.377 0.000 2.727 105 M HA 0.353 4.833 4.480 -0.000 0.000 0.300 105 M C -0.880 175.521 176.300 0.168 0.000 1.246 105 M CA 0.122 55.519 55.300 0.161 0.000 0.835 105 M CB 1.832 34.444 32.600 0.020 0.000 1.755 105 M HN 0.551 nan 8.290 nan 0.000 0.473 106 D N -0.689 119.756 120.400 0.076 0.000 1.769 106 D HA 0.167 4.807 4.640 -0.000 0.000 0.521 106 D C 0.780 177.129 176.300 0.081 0.000 0.976 106 D CA 0.682 54.752 54.000 0.118 0.000 1.053 106 D CB 0.038 40.863 40.800 0.041 0.000 1.746 106 D HN 0.711 nan 8.370 nan 0.000 0.532 107 G N 1.061 109.864 108.800 0.005 0.000 3.414 107 G HA2 0.444 4.404 3.960 -0.000 0.000 0.258 107 G HA3 0.444 4.404 3.960 -0.000 0.000 0.258 107 G C -0.221 174.673 174.900 -0.010 0.000 1.348 107 G CA 0.474 45.573 45.100 -0.001 0.000 1.319 107 G HN 0.386 nan 8.290 nan 0.000 0.555 108 V N -0.768 119.145 119.914 -0.001 0.000 2.872 108 V HA 0.345 4.465 4.120 -0.000 0.000 0.257 108 V C -2.656 173.384 176.094 -0.090 0.000 1.698 108 V CA -1.423 60.851 62.300 -0.044 0.000 0.913 108 V CB 2.284 34.055 31.823 -0.087 0.000 1.269 108 V HN 0.143 nan 8.190 nan 0.000 0.463 109 P HA 0.249 nan 4.420 nan 0.000 0.272 109 P C -0.630 176.455 177.300 -0.358 0.000 1.254 109 P CA -0.190 62.855 63.100 -0.092 0.000 0.795 109 P CB 0.255 31.959 31.700 0.007 0.000 1.022 110 E N 0.343 120.311 120.200 -0.388 0.000 1.800 110 E HA -0.005 4.345 4.350 -0.000 0.000 0.262 110 E C 0.121 176.583 176.600 -0.230 0.000 1.219 110 E CA 0.079 56.232 56.400 -0.412 0.000 1.051 110 E CB -0.095 29.570 29.700 -0.058 0.000 1.074 110 E HN 0.364 nan 8.360 nan 0.000 0.433 111 E N 2.482 122.514 120.200 -0.280 0.000 2.876 111 E HA -0.072 4.278 4.350 -0.000 0.000 0.286 111 E C 0.744 177.204 176.600 -0.233 0.000 1.128 111 E CA -0.368 55.904 56.400 -0.213 0.000 2.071 111 E CB -0.666 28.952 29.700 -0.136 0.000 2.256 111 E HN 0.327 nan 8.360 nan 0.000 1.056 112 L N 1.076 122.176 121.223 -0.204 0.000 2.622 112 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 112 L C 1.407 178.121 176.870 -0.259 0.000 1.156 112 L CA 1.780 56.506 54.840 -0.190 0.000 0.866 112 L CB -0.838 41.138 42.059 -0.139 0.000 0.980 112 L HN 0.418 nan 8.230 nan 0.000 0.448 113 A N 0.019 122.624 122.820 -0.359 0.000 1.881 113 A HA -0.092 4.228 4.320 -0.000 0.000 0.210 113 A C 2.395 179.624 177.584 -0.591 0.000 1.239 113 A CA 0.596 52.340 52.037 -0.488 0.000 0.629 113 A CB -0.439 18.180 19.000 -0.637 0.000 0.906 113 A HN 0.351 nan 8.150 nan 0.000 0.460 114 R N -0.355 119.750 120.500 -0.658 0.000 2.096 114 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 114 R C 1.938 177.910 176.300 -0.546 0.000 1.127 114 R CA 1.564 57.021 56.100 -1.072 0.000 0.968 114 R CB -0.148 29.379 30.300 -1.288 0.000 0.861 114 R HN 0.521 nan 8.270 nan 0.000 0.440 115 E N -0.058 119.922 120.200 -0.366 0.000 2.274 115 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 115 E C 1.401 177.920 176.600 -0.135 0.000 0.996 115 E CA 0.926 57.199 56.400 -0.212 0.000 0.840 115 E CB 0.193 29.791 29.700 -0.172 0.000 0.772 115 E HN 0.468 nan 8.360 nan 0.000 0.491 116 A N -0.040 122.683 122.820 -0.161 0.000 2.119 116 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 116 A C 1.187 178.875 177.584 0.174 0.000 1.152 116 A CA 0.279 52.285 52.037 -0.051 0.000 0.708 116 A CB -0.216 18.720 19.000 -0.107 0.000 0.805 116 A HN 0.116 nan 8.150 nan 0.000 0.460 117 F N -0.334 119.565 119.950 -0.084 0.000 2.664 117 F HA 0.281 4.808 4.527 -0.000 0.000 0.301 117 F C 1.752 177.512 175.800 -0.067 0.000 1.126 117 F CA -0.018 57.954 58.000 -0.047 0.000 1.373 117 F CB 0.180 39.229 39.000 0.082 0.000 1.042 117 F HN 0.158 nan 8.300 nan 0.000 0.535 118 K N 0.005 120.455 120.400 0.082 0.000 2.350 118 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 118 K C 1.516 178.116 176.600 -0.000 0.000 1.084 118 K CA 0.305 56.600 56.287 0.013 0.000 0.967 118 K CB 0.226 32.703 32.500 -0.038 0.000 0.950 118 K HN 0.329 nan 8.250 nan 0.000 0.512 119 L N 0.481 121.703 121.223 -0.001 0.000 2.653 119 L HA 0.185 4.525 4.340 -0.000 0.000 0.231 119 L C 1.151 178.004 176.870 -0.028 0.000 1.153 119 L CA 0.147 54.977 54.840 -0.017 0.000 0.933 119 L CB 0.250 42.297 42.059 -0.021 0.000 1.175 119 L HN 0.075 nan 8.230 nan 0.000 0.473 120 A N -1.593 121.206 122.820 -0.036 0.000 1.977 120 A HA 0.341 4.661 4.320 -0.000 0.000 0.197 120 A C 2.133 179.653 177.584 -0.108 0.000 1.554 120 A CA 0.622 52.596 52.037 -0.105 0.000 1.037 120 A CB -0.284 18.600 19.000 -0.193 0.000 1.083 120 A HN 0.267 nan 8.150 nan 0.000 0.471 121 A N 0.615 123.396 122.820 -0.066 0.000 1.948 121 A HA 0.107 4.427 4.320 -0.000 0.000 0.220 121 A C 2.148 179.721 177.584 -0.018 0.000 1.177 121 A CA 2.078 54.095 52.037 -0.034 0.000 0.636 121 A CB -0.907 18.101 19.000 0.013 0.000 0.815 121 A HN 1.270 nan 8.150 nan 0.000 0.449 122 A N -1.276 121.534 122.820 -0.017 0.000 2.258 122 A HA 0.074 4.394 4.320 -0.000 0.000 0.206 122 A C 1.522 179.098 177.584 -0.014 0.000 1.222 122 A CA 0.959 52.989 52.037 -0.011 0.000 0.822 122 A CB -0.173 18.820 19.000 -0.011 0.000 0.804 122 A HN 0.358 nan 8.150 nan 0.000 0.483 123 K N -0.683 119.705 120.400 -0.020 0.000 2.355 123 K HA 0.327 4.647 4.320 -0.000 0.000 0.198 123 K C 0.127 176.728 176.600 0.001 0.000 1.039 123 K CA 0.088 56.366 56.287 -0.015 0.000 1.075 123 K CB 0.119 32.603 32.500 -0.026 0.000 0.870 123 K HN 0.458 nan 8.250 nan 0.000 0.540 124 L N 2.224 123.451 121.223 0.008 0.000 2.416 124 L HA 0.270 4.610 4.340 -0.000 0.000 0.262 124 L C -1.404 175.478 176.870 0.020 0.000 1.093 124 L CA -1.489 53.367 54.840 0.026 0.000 0.801 124 L CB 0.528 42.611 42.059 0.041 0.000 1.191 124 L HN -0.131 nan 8.230 nan 0.000 0.459 125 P HA 0.289 nan 4.420 nan 0.000 0.266 125 P C -0.967 176.347 177.300 0.024 0.000 1.561 125 P CA 0.117 63.230 63.100 0.021 0.000 1.089 125 P CB 0.158 31.871 31.700 0.021 0.000 1.534 126 I N -2.922 117.665 120.570 0.028 0.000 2.685 126 I HA 0.328 4.498 4.170 -0.000 0.000 0.289 126 I C -0.284 175.854 176.117 0.034 0.000 1.292 126 I CA -1.979 59.339 61.300 0.030 0.000 1.050 126 I CB 1.168 39.186 38.000 0.031 0.000 1.301 126 I HN -0.216 nan 8.210 nan 0.000 0.425 127 K N 2.831 123.251 120.400 0.033 0.000 2.543 127 K HA 0.291 4.611 4.320 -0.000 0.000 0.279 127 K C -0.185 176.444 176.600 0.049 0.000 1.001 127 K CA 0.350 56.660 56.287 0.038 0.000 1.088 127 K CB -0.480 32.041 32.500 0.036 0.000 0.863 127 K HN 0.846 nan 8.250 nan 0.000 0.488 128 T N -0.528 114.061 114.554 0.059 0.000 2.900 128 T HA 0.355 4.705 4.350 -0.000 0.000 0.295 128 T C -0.440 174.325 174.700 0.109 0.000 1.044 128 T CA -0.860 61.286 62.100 0.077 0.000 0.995 128 T CB 2.101 71.013 68.868 0.073 0.000 1.072 128 T HN 0.566 nan 8.240 nan 0.000 0.473 129 T N 0.965 115.598 114.554 0.133 0.000 2.940 129 T HA 0.642 4.992 4.350 -0.000 0.000 0.288 129 T C -1.409 173.460 174.700 0.281 0.000 1.045 129 T CA -0.656 61.553 62.100 0.182 0.000 1.018 129 T CB 0.841 69.793 68.868 0.140 0.000 1.151 129 T HN 0.528 nan 8.240 nan 0.000 0.529 130 F N 2.788 122.824 119.950 0.143 0.000 2.396 130 F HA 0.631 5.158 4.527 -0.000 0.000 0.343 130 F C -0.558 175.358 175.800 0.192 0.000 1.104 130 F CA -0.671 57.451 58.000 0.203 0.000 1.161 130 F CB 0.699 39.807 39.000 0.179 0.000 1.146 130 F HN 0.189 nan 8.300 nan 0.000 0.522 131 V N 5.284 124.965 119.914 -0.389 0.000 2.680 131 V HA 0.401 4.521 4.120 -0.000 0.000 0.309 131 V C 0.286 176.129 176.094 -0.419 0.000 1.052 131 V CA -0.233 61.908 62.300 -0.265 0.000 0.908 131 V CB 1.466 33.244 31.823 -0.076 0.000 1.001 131 V HN 0.958 nan 8.190 nan 0.000 0.431 132 T N 1.111 115.520 114.554 -0.242 0.000 3.241 132 T HA 0.267 4.617 4.350 -0.000 0.000 0.191 132 T C 0.990 175.481 174.700 -0.349 0.000 0.706 132 T CA 0.841 62.771 62.100 -0.284 0.000 2.251 132 T CB 0.429 69.214 68.868 -0.140 0.000 2.592 132 T HN 0.637 nan 8.240 nan 0.000 0.351 133 K N -0.640 119.599 120.400 -0.269 0.000 2.703 133 K HA 0.209 4.529 4.320 -0.000 0.000 0.196 133 K C -0.909 175.613 176.600 -0.129 0.000 1.457 133 K CA 0.527 56.675 56.287 -0.232 0.000 1.115 133 K CB 0.582 32.900 32.500 -0.305 0.000 1.661 133 K HN 0.638 nan 8.250 nan 0.000 0.552 134 T N 1.168 115.659 114.554 -0.105 0.000 0.561 134 T HA -0.102 4.248 4.350 -0.000 0.000 0.771 134 T C 0.569 175.233 174.700 -0.060 0.000 0.992 134 T CA 0.328 62.388 62.100 -0.067 0.000 4.065 134 T CB -0.582 68.254 68.868 -0.053 0.000 2.296 134 T HN 0.103 nan 8.240 nan 0.000 0.396 135 V N 3.888 123.775 119.914 -0.046 0.000 2.273 135 V HA 0.041 4.161 4.120 -0.000 0.000 0.206 135 V C 1.750 177.821 176.094 -0.039 0.000 0.970 135 V CA 1.353 63.629 62.300 -0.039 0.000 1.050 135 V CB -0.187 31.619 31.823 -0.028 0.000 0.672 135 V HN 0.882 nan 8.190 nan 0.000 0.471 136 M N 0.000 119.581 119.600 -0.031 0.000 2.572 136 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 136 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 136 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 136 M HN 0.000 nan 8.290 nan 0.000 0.411