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 3kf6_1_A DATA FIRST_RESID 16 DATA SEQUENCE SRWNPMFISD VHKISFHPHX XXYIGFWMGF PIRWIQIVGY IAAIDIYEGK DATA SEQUENCE HVLTVDDCSG MVLRVVFIIQ DDFSMSKRAI SMSPGNVVCV FGKINSFRSE DATA SEQUENCE VELIAQSFEE LRDPNDEWKA WQKRMRYKKN LTKISKNHH 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.688 174.600 0.146 0.000 1.055 16 S CA 0.000 58.286 58.200 0.144 0.000 1.107 16 S CB 0.000 63.277 63.200 0.128 0.000 0.593 17 R N -0.272 120.348 120.500 0.200 0.000 3.412 17 R HA 0.369 4.963 4.340 0.424 0.000 0.216 17 R C -0.470 176.054 176.300 0.374 0.000 1.677 17 R CA -0.045 56.167 56.100 0.187 0.000 0.931 17 R CB 0.356 30.729 30.300 0.123 0.000 2.019 17 R HN 0.549 nan 8.270 nan 0.000 0.537 18 W N 1.264 122.648 121.300 0.140 0.000 3.005 18 W HA 0.365 5.279 4.660 0.423 0.000 0.374 18 W C -1.034 175.580 176.519 0.159 0.000 1.076 18 W CA -0.943 56.558 57.345 0.260 0.000 1.794 18 W CB -0.927 28.534 29.460 0.002 0.000 1.113 18 W HN 0.402 nan 8.180 nan 0.000 0.584 19 N N 3.971 122.958 118.700 0.478 0.000 2.816 19 N HA -0.181 4.814 4.740 0.424 0.000 0.308 19 N C -2.431 173.101 175.510 0.036 0.000 1.147 19 N CA 1.158 54.307 53.050 0.164 0.000 0.763 19 N CB -0.579 38.083 38.487 0.291 0.000 1.008 19 N HN 0.260 nan 8.380 nan 0.000 0.582 20 P HA 0.197 nan 4.420 nan 0.000 0.282 20 P C -0.137 177.080 177.300 -0.137 0.000 1.274 20 P CA 0.104 63.129 63.100 -0.125 0.000 0.770 20 P CB 0.709 32.424 31.700 0.025 0.000 0.867 21 M N 2.916 122.417 119.600 -0.166 0.000 2.658 21 M HA 0.444 5.179 4.480 0.424 0.000 0.295 21 M C -0.235 175.940 176.300 -0.208 0.000 1.248 21 M CA -0.914 54.270 55.300 -0.193 0.000 0.843 21 M CB 2.186 34.619 32.600 -0.278 0.000 1.749 21 M HN 0.095 nan 8.290 nan 0.000 0.464 22 F N 0.717 120.670 119.950 0.005 0.000 2.375 22 F HA 0.320 5.100 4.527 0.422 0.000 0.333 22 F C 1.406 177.183 175.800 -0.039 0.000 1.104 22 F CA -0.497 57.518 58.000 0.026 0.000 1.149 22 F CB 0.836 39.874 39.000 0.063 0.000 1.190 22 F HN 0.546 nan 8.300 nan 0.000 0.533 23 I N 0.905 121.599 120.570 0.206 0.000 2.264 23 I HA -0.313 4.112 4.170 0.424 0.000 0.248 23 I C 2.381 178.588 176.117 0.150 0.000 1.111 23 I CA 1.577 62.940 61.300 0.106 0.000 1.382 23 I CB -0.401 37.666 38.000 0.111 0.000 1.060 23 I HN 0.717 nan 8.210 nan 0.000 0.418 24 S N 0.118 115.912 115.700 0.156 0.000 2.400 24 S HA -0.214 4.510 4.470 0.424 0.000 0.232 24 S C 1.598 176.267 174.600 0.116 0.000 1.025 24 S CA 1.426 59.708 58.200 0.135 0.000 0.993 24 S CB -0.417 62.822 63.200 0.067 0.000 0.808 24 S HN 0.409 nan 8.310 nan 0.000 0.478 25 D N 1.203 121.645 120.400 0.069 0.000 2.194 25 D HA 0.062 4.956 4.640 0.424 0.000 0.204 25 D C 2.109 178.242 176.300 -0.279 0.000 0.964 25 D CA 0.701 54.658 54.000 -0.070 0.000 0.846 25 D CB -0.280 40.438 40.800 -0.137 0.000 0.962 25 D HN 0.339 nan 8.370 nan 0.000 0.490 26 V N 1.315 121.087 119.914 -0.237 0.000 2.343 26 V HA -0.215 4.159 4.120 0.424 0.000 0.247 26 V C 2.061 178.036 176.094 -0.198 0.000 1.051 26 V CA 1.416 63.547 62.300 -0.281 0.000 1.036 26 V CB -0.580 31.078 31.823 -0.276 0.000 0.654 26 V HN 0.336 nan 8.190 nan 0.000 0.451 27 H N 0.080 119.118 119.070 -0.053 0.000 2.561 27 H HA 0.018 4.828 4.556 0.424 0.000 0.278 27 H C 1.847 177.186 175.328 0.017 0.000 1.014 27 H CA 0.818 56.861 56.048 -0.008 0.000 1.211 27 H CB 0.202 29.958 29.762 -0.010 0.000 1.365 27 H HN 0.470 nan 8.280 nan 0.000 0.594 28 K N 0.292 120.745 120.400 0.089 0.000 2.358 28 K HA 0.188 4.763 4.320 0.424 0.000 0.197 28 K C 0.437 177.097 176.600 0.099 0.000 1.025 28 K CA -0.137 56.215 56.287 0.108 0.000 1.104 28 K CB 1.032 33.621 32.500 0.148 0.000 0.855 28 K HN 0.087 nan 8.250 nan 0.000 0.531 29 I N 2.732 123.317 120.570 0.024 0.000 2.648 29 I HA -0.092 4.333 4.170 0.424 0.000 0.284 29 I C 0.597 176.687 176.117 -0.044 0.000 1.153 29 I CA 0.069 61.350 61.300 -0.030 0.000 1.426 29 I CB 0.696 38.601 38.000 -0.158 0.000 1.381 29 I HN 0.081 nan 8.210 nan 0.000 0.571 30 S N 6.127 121.764 115.700 -0.105 0.000 2.525 30 S HA 0.658 5.382 4.470 0.424 0.000 0.278 30 S C -0.737 173.635 174.600 -0.379 0.000 1.234 30 S CA -0.661 57.465 58.200 -0.123 0.000 1.058 30 S CB 0.979 64.147 63.200 -0.053 0.000 0.983 30 S HN 0.328 nan 8.310 nan 0.000 0.495 31 F N 0.654 120.471 119.950 -0.221 0.000 2.579 31 F HA 0.463 5.262 4.527 0.454 0.000 0.324 31 F C 0.604 176.107 175.800 -0.494 0.000 1.058 31 F CA -0.828 57.046 58.000 -0.211 0.000 0.944 31 F CB 1.881 40.814 39.000 -0.111 0.000 1.245 31 F HN 0.624 nan 8.300 nan 0.000 0.477 32 H N 2.023 121.270 119.070 0.294 0.000 2.429 32 H HA 0.191 5.001 4.556 0.422 0.000 0.231 32 H C -1.999 173.410 175.328 0.136 0.000 1.416 32 H CA -1.765 54.392 56.048 0.183 0.000 1.443 32 H CB 0.576 30.433 29.762 0.158 0.000 1.591 32 H HN 0.306 nan 8.280 nan 0.000 0.507 33 P HA -0.307 nan 4.420 nan 0.000 0.238 33 P C 0.657 177.853 177.300 -0.173 0.000 1.121 33 P CA 1.783 64.793 63.100 -0.150 0.000 0.966 33 P CB 0.164 31.640 31.700 -0.373 0.000 0.749 39 I N -0.807 119.864 120.570 0.169 0.000 2.934 39 I HA 1.027 5.452 4.170 0.424 0.000 0.306 39 I C 0.086 176.107 176.117 -0.159 0.000 1.110 39 I CA -0.962 60.312 61.300 -0.042 0.000 1.019 39 I CB 2.342 40.247 38.000 -0.158 0.000 1.227 39 I HN 0.051 nan 8.210 nan 0.000 0.434 40 G N 2.255 110.759 108.800 -0.494 0.000 3.013 40 G HA2 0.780 4.994 3.960 0.424 0.000 0.278 40 G HA3 0.780 4.994 3.960 0.424 0.000 0.278 40 G C -1.877 172.584 174.900 -0.731 0.000 1.353 40 G CA -0.716 43.855 45.100 -0.883 0.000 1.043 40 G HN 0.491 nan 8.290 nan 0.000 0.523 41 F N -0.699 119.074 119.950 -0.296 0.000 2.547 41 F HA 0.540 5.317 4.527 0.417 0.000 0.316 41 F C -1.148 174.702 175.800 0.082 0.000 1.121 41 F CA -0.777 57.206 58.000 -0.028 0.000 0.911 41 F CB 2.481 41.489 39.000 0.013 0.000 1.179 41 F HN 0.466 nan 8.300 nan 0.000 0.443 42 W N 6.186 127.541 121.300 0.092 0.000 2.499 42 W HA 0.553 5.468 4.660 0.425 0.000 0.320 42 W C -0.322 176.197 176.519 0.001 0.000 1.010 42 W CA -2.051 55.330 57.345 0.059 0.000 1.267 42 W CB 1.096 30.613 29.460 0.096 0.000 1.316 42 W HN 0.582 nan 8.180 nan 0.000 0.431 43 M N 5.654 125.126 119.600 -0.213 0.000 2.682 43 M HA -0.266 4.468 4.480 0.424 0.000 0.196 43 M C 1.304 177.233 176.300 -0.618 0.000 0.542 43 M CA 1.737 56.727 55.300 -0.518 0.000 0.593 43 M CB -1.750 30.358 32.600 -0.820 0.000 2.183 43 M HN 1.126 nan 8.290 nan 0.000 0.663 44 G N -0.712 107.946 108.800 -0.236 0.000 2.199 44 G HA2 -0.282 3.933 3.960 0.424 0.000 0.254 44 G HA3 -0.282 3.933 3.960 0.424 0.000 0.254 44 G C -0.050 174.992 174.900 0.236 0.000 0.982 44 G CA 0.189 45.255 45.100 -0.056 0.000 0.632 44 G HN 0.562 nan 8.290 nan 0.000 0.529 45 F N 2.917 123.020 119.950 0.255 0.000 2.394 45 F HA 0.451 5.231 4.527 0.421 0.000 0.340 45 F C -1.457 174.410 175.800 0.112 0.000 1.105 45 F CA -2.452 55.669 58.000 0.203 0.000 1.124 45 F CB 1.604 40.676 39.000 0.120 0.000 1.145 45 F HN -0.130 nan 8.300 nan 0.000 0.505 46 P HA 0.142 nan 4.420 nan 0.000 0.276 46 P C -0.816 176.408 177.300 -0.127 0.000 1.243 46 P CA 0.149 63.036 63.100 -0.356 0.000 0.768 46 P CB 1.204 32.760 31.700 -0.240 0.000 0.856 47 I N 4.307 124.747 120.570 -0.218 0.000 2.545 47 I HA 0.391 4.815 4.170 0.424 0.000 0.292 47 I C 1.225 177.258 176.117 -0.141 0.000 1.040 47 I CA -0.613 60.652 61.300 -0.059 0.000 1.068 47 I CB 2.534 40.553 38.000 0.031 0.000 1.251 47 I HN 0.500 nan 8.210 nan 0.000 0.424 48 R N 3.656 124.091 120.500 -0.109 0.000 3.059 48 R HA 0.191 4.785 4.340 0.424 0.000 0.161 48 R C -0.770 175.251 176.300 -0.465 0.000 0.758 48 R CA -0.047 55.869 56.100 -0.308 0.000 1.064 48 R CB 0.560 30.642 30.300 -0.364 0.000 1.538 48 R HN 0.497 nan 8.270 nan 0.000 0.574 49 W N 1.882 123.169 121.300 -0.022 0.000 2.361 49 W HA 0.562 5.487 4.660 0.442 0.000 0.309 49 W C -0.419 176.073 176.519 -0.044 0.000 1.122 49 W CA -0.454 56.822 57.345 -0.115 0.000 1.208 49 W CB 1.020 30.494 29.460 0.022 0.000 1.246 49 W HN 0.026 nan 8.180 nan 0.000 0.490 50 I N 1.992 122.567 120.570 0.009 0.000 2.934 50 I HA 0.332 4.756 4.170 0.424 0.000 0.306 50 I C -0.556 175.542 176.117 -0.033 0.000 1.110 50 I CA -1.374 59.929 61.300 0.005 0.000 1.019 50 I CB 2.423 40.364 38.000 -0.098 0.000 1.227 50 I HN 0.289 nan 8.210 nan 0.000 0.434 51 Q N 4.666 124.422 119.800 -0.073 0.000 2.337 51 Q HA 0.678 5.273 4.340 0.424 0.000 0.270 51 Q C -1.734 174.164 176.000 -0.171 0.000 1.043 51 Q CA -0.728 54.975 55.803 -0.166 0.000 0.794 51 Q CB 2.765 31.180 28.738 -0.538 0.000 1.281 51 Q HN 0.600 nan 8.270 nan 0.000 0.446 52 I N 0.024 120.520 120.570 -0.123 0.000 2.892 52 I HA 0.765 5.189 4.170 0.424 0.000 0.306 52 I C -1.378 174.716 176.117 -0.038 0.000 1.078 52 I CA -0.910 60.343 61.300 -0.078 0.000 1.032 52 I CB 2.248 40.214 38.000 -0.057 0.000 1.229 52 I HN 0.257 nan 8.210 nan 0.000 0.435 53 V N 2.945 122.873 119.914 0.022 0.000 2.623 53 V HA 0.992 5.366 4.120 0.424 0.000 0.304 53 V C 0.181 176.366 176.094 0.151 0.000 1.054 53 V CA 0.181 62.516 62.300 0.059 0.000 0.882 53 V CB 1.014 32.853 31.823 0.026 0.000 1.002 53 V HN 1.332 nan 8.190 nan 0.000 0.424 54 G N 2.963 111.842 108.800 0.130 0.000 2.441 54 G HA2 0.539 4.754 3.960 0.424 0.000 0.294 54 G HA3 0.539 4.754 3.960 0.424 0.000 0.294 54 G C -1.678 173.306 174.900 0.140 0.000 1.393 54 G CA -0.603 44.595 45.100 0.163 0.000 0.796 54 G HN 0.908 nan 8.290 nan 0.000 0.494 55 Y N -0.556 119.819 120.300 0.126 0.000 2.403 55 Y HA 0.798 5.604 4.550 0.426 0.000 0.323 55 Y C 0.266 176.208 175.900 0.070 0.000 1.226 55 Y CA -1.626 56.529 58.100 0.092 0.000 1.235 55 Y CB 0.909 39.425 38.460 0.094 0.000 1.248 55 Y HN 0.409 nan 8.280 nan 0.000 0.489 56 I N 3.224 123.888 120.570 0.158 0.000 2.436 56 I HA 0.198 4.622 4.170 0.424 0.000 0.289 56 I C 0.736 176.930 176.117 0.128 0.000 1.083 56 I CA 0.143 61.478 61.300 0.059 0.000 1.372 56 I CB 1.228 39.265 38.000 0.061 0.000 1.408 56 I HN 0.996 nan 8.210 nan 0.000 0.516 57 A N 5.546 128.363 122.820 -0.005 0.000 2.044 57 A HA 0.644 5.218 4.320 0.424 0.000 0.213 57 A C 0.905 178.530 177.584 0.068 0.000 1.169 57 A CA 0.809 52.893 52.037 0.078 0.000 0.724 57 A CB 0.196 19.184 19.000 -0.020 0.000 0.840 57 A HN 0.767 nan 8.150 nan 0.000 0.463 58 A N -1.142 121.698 122.820 0.034 0.000 2.608 58 A HA 0.667 5.241 4.320 0.424 0.000 0.292 58 A C -1.531 176.067 177.584 0.023 0.000 1.066 58 A CA -0.425 51.632 52.037 0.032 0.000 0.676 58 A CB 0.557 19.578 19.000 0.034 0.000 1.277 58 A HN 0.263 nan 8.150 nan 0.000 0.413 59 I N 1.420 122.002 120.570 0.019 0.000 2.499 59 I HA 0.389 4.813 4.170 0.424 0.000 0.288 59 I C -1.404 174.735 176.117 0.036 0.000 1.048 59 I CA -0.448 60.860 61.300 0.013 0.000 1.062 59 I CB 2.204 40.184 38.000 -0.035 0.000 1.238 59 I HN 0.532 nan 8.210 nan 0.000 0.426 60 D N 6.672 127.132 120.400 0.100 0.000 2.646 60 D HA 0.512 5.406 4.640 0.424 0.000 0.245 60 D C -0.836 175.594 176.300 0.217 0.000 1.099 60 D CA -0.371 53.709 54.000 0.134 0.000 0.849 60 D CB 3.256 44.208 40.800 0.254 0.000 1.448 60 D HN 0.123 nan 8.370 nan 0.000 0.489 61 I N 2.382 123.011 120.570 0.097 0.000 2.359 61 I HA 0.274 4.698 4.170 0.424 0.000 0.294 61 I C -0.461 175.700 176.117 0.074 0.000 0.987 61 I CA -0.324 61.092 61.300 0.194 0.000 1.225 61 I CB 0.597 38.662 38.000 0.107 0.000 1.366 61 I HN 0.239 nan 8.210 nan 0.000 0.466 62 Y N 2.014 122.366 120.300 0.087 0.000 2.686 62 Y HA 0.426 5.235 4.550 0.431 0.000 0.330 62 Y C 0.324 176.231 175.900 0.012 0.000 1.082 62 Y CA -1.117 57.002 58.100 0.032 0.000 1.158 62 Y CB 0.807 39.273 38.460 0.009 0.000 1.333 62 Y HN 0.426 nan 8.280 nan 0.000 0.519 63 E N 0.500 120.806 120.200 0.178 0.000 2.104 63 E HA 0.356 4.960 4.350 0.424 0.000 0.278 63 E C 0.441 177.070 176.600 0.048 0.000 1.127 63 E CA 0.802 57.252 56.400 0.083 0.000 0.897 63 E CB -0.262 29.475 29.700 0.060 0.000 1.043 63 E HN 0.852 nan 8.360 nan 0.000 0.410 64 G N 4.371 113.176 108.800 0.008 0.000 2.159 64 G HA2 -0.299 3.915 3.960 0.424 0.000 0.256 64 G HA3 -0.299 3.915 3.960 0.424 0.000 0.256 64 G C -0.190 174.652 174.900 -0.097 0.000 0.977 64 G CA 0.647 45.726 45.100 -0.035 0.000 0.652 64 G HN 0.576 nan 8.290 nan 0.000 0.531 65 K N -0.830 119.498 120.400 -0.120 0.000 2.578 65 K HA 0.626 5.200 4.320 0.424 0.000 0.269 65 K C -1.532 175.014 176.600 -0.089 0.000 0.941 65 K CA -1.206 54.986 56.287 -0.158 0.000 0.847 65 K CB 1.379 33.820 32.500 -0.097 0.000 1.397 65 K HN 0.100 nan 8.250 nan 0.000 0.422 66 H N 0.745 119.887 119.070 0.119 0.000 2.469 66 H HA 0.508 5.320 4.556 0.426 0.000 0.342 66 H C -0.870 174.553 175.328 0.159 0.000 1.115 66 H CA -0.933 55.185 56.048 0.118 0.000 1.204 66 H CB 2.106 31.871 29.762 0.005 0.000 1.492 66 H HN 0.350 nan 8.280 nan 0.000 0.499 67 V N 4.769 124.841 119.914 0.264 0.000 2.444 67 V HA 0.263 4.637 4.120 0.424 0.000 0.294 67 V C 0.034 176.209 176.094 0.135 0.000 1.022 67 V CA -0.670 61.726 62.300 0.160 0.000 0.850 67 V CB 1.895 33.746 31.823 0.046 0.000 0.992 67 V HN 0.494 nan 8.190 nan 0.000 0.426 68 L N 3.951 125.252 121.223 0.130 0.000 2.296 68 L HA 0.513 5.107 4.340 0.424 0.000 0.286 68 L C 0.269 177.154 176.870 0.025 0.000 1.023 68 L CA -0.204 54.672 54.840 0.061 0.000 0.812 68 L CB 1.920 44.012 42.059 0.055 0.000 1.223 68 L HN 0.575 nan 8.230 nan 0.000 0.421 69 T N 3.042 117.600 114.554 0.008 0.000 2.743 69 T HA 0.417 5.021 4.350 0.424 0.000 0.293 69 T C -0.008 174.656 174.700 -0.061 0.000 0.945 69 T CA -0.297 61.793 62.100 -0.016 0.000 1.030 69 T CB 1.369 70.235 68.868 -0.004 0.000 0.912 69 T HN 0.176 nan 8.240 nan 0.000 0.483 70 V N 3.421 123.286 119.914 -0.081 0.000 2.628 70 V HA 0.506 4.880 4.120 0.424 0.000 0.306 70 V C -0.373 175.603 176.094 -0.196 0.000 1.045 70 V CA -0.876 61.339 62.300 -0.142 0.000 0.905 70 V CB 2.074 33.852 31.823 -0.074 0.000 0.997 70 V HN 0.790 nan 8.190 nan 0.000 0.436 71 D N 2.301 122.453 120.400 -0.413 0.000 2.492 71 D HA 0.393 5.287 4.640 0.424 0.000 0.248 71 D C -0.158 176.020 176.300 -0.204 0.000 1.101 71 D CA -0.520 53.255 54.000 -0.374 0.000 0.840 71 D CB 1.916 42.342 40.800 -0.623 0.000 1.209 71 D HN 0.680 nan 8.370 nan 0.000 0.524 72 D N 1.931 122.342 120.400 0.018 0.000 2.462 72 D HA 0.058 4.952 4.640 0.424 0.000 0.221 72 D C 0.451 176.822 176.300 0.118 0.000 1.173 72 D CA -0.287 53.827 54.000 0.190 0.000 0.831 72 D CB -0.923 40.051 40.800 0.289 0.000 1.001 72 D HN 0.398 nan 8.370 nan 0.000 0.499 73 C N 0.485 119.821 119.300 0.061 0.000 4.392 73 C HA -0.192 4.522 4.460 0.424 0.000 0.280 73 C C 1.976 176.899 174.990 -0.112 0.000 1.381 73 C CA 0.862 59.873 59.018 -0.011 0.000 1.871 73 C CB -3.193 24.519 27.740 -0.047 0.000 1.323 73 C HN 0.606 nan 8.230 nan 0.000 0.772 74 S N -0.401 115.244 115.700 -0.091 0.000 2.603 74 S HA 0.412 5.136 4.470 0.424 0.000 0.220 74 S C 1.516 176.062 174.600 -0.090 0.000 0.967 74 S CA 1.375 59.482 58.200 -0.155 0.000 0.920 74 S CB 0.329 63.471 63.200 -0.096 0.000 0.773 74 S HN 2.240 nan 8.310 nan 0.000 0.529 75 G N 0.291 109.057 108.800 -0.056 0.000 2.218 75 G HA2 -0.133 4.081 3.960 0.424 0.000 0.216 75 G HA3 -0.133 4.081 3.960 0.424 0.000 0.216 75 G C -0.089 174.784 174.900 -0.044 0.000 0.994 75 G CA 0.149 45.221 45.100 -0.047 0.000 0.637 75 G HN 0.399 nan 8.290 nan 0.000 0.505 76 M N 0.476 120.059 119.600 -0.028 0.000 2.531 76 M HA 0.641 5.375 4.480 0.424 0.000 0.286 76 M C 0.180 176.484 176.300 0.006 0.000 1.232 76 M CA -0.872 54.396 55.300 -0.052 0.000 0.877 76 M CB 2.015 34.560 32.600 -0.091 0.000 1.726 76 M HN 0.632 nan 8.290 nan 0.000 0.463 77 V N 0.340 120.253 119.914 -0.002 0.000 2.975 77 V HA 0.907 5.281 4.120 0.424 0.000 0.318 77 V C -1.259 174.914 176.094 0.131 0.000 1.077 77 V CA -0.859 61.454 62.300 0.021 0.000 1.000 77 V CB 2.236 34.044 31.823 -0.026 0.000 1.066 77 V HN 0.791 nan 8.190 nan 0.000 0.452 78 L N 1.936 123.198 121.223 0.065 0.000 2.410 78 L HA 0.642 5.236 4.340 0.424 0.000 0.270 78 L C -0.056 176.805 176.870 -0.014 0.000 0.983 78 L CA -0.573 54.296 54.840 0.050 0.000 0.822 78 L CB 1.942 43.980 42.059 -0.034 0.000 1.285 78 L HN 0.776 nan 8.230 nan 0.000 0.409 79 R N 3.394 123.879 120.500 -0.026 0.000 2.267 79 R HA 0.557 5.151 4.340 0.424 0.000 0.319 79 R C -1.172 175.067 176.300 -0.102 0.000 1.067 79 R CA -0.462 55.608 56.100 -0.050 0.000 0.936 79 R CB 1.091 31.359 30.300 -0.054 0.000 1.006 79 R HN 0.463 nan 8.270 nan 0.000 0.452 80 V N 5.120 124.978 119.914 -0.093 0.000 2.347 80 V HA 0.217 4.591 4.120 0.424 0.000 0.280 80 V C -0.035 175.943 176.094 -0.193 0.000 1.021 80 V CA -0.745 61.450 62.300 -0.176 0.000 0.847 80 V CB 1.693 33.431 31.823 -0.141 0.000 0.990 80 V HN 0.446 nan 8.190 nan 0.000 0.444 81 V N 5.799 125.527 119.914 -0.309 0.000 2.407 81 V HA 0.453 4.828 4.120 0.424 0.000 0.278 81 V C -0.503 175.338 176.094 -0.422 0.000 1.037 81 V CA -0.313 61.832 62.300 -0.258 0.000 0.900 81 V CB 1.177 32.856 31.823 -0.239 0.000 0.983 81 V HN 0.670 nan 8.190 nan 0.000 0.459 82 F N 4.783 124.673 119.950 -0.100 0.000 2.325 82 F HA 0.526 5.310 4.527 0.429 0.000 0.369 82 F C 0.409 176.147 175.800 -0.103 0.000 1.095 82 F CA -0.545 57.409 58.000 -0.076 0.000 1.082 82 F CB 1.004 39.978 39.000 -0.044 0.000 1.289 82 F HN 0.297 nan 8.300 nan 0.000 0.462 83 I N 5.405 125.980 120.570 0.009 0.000 2.389 83 I HA 0.029 4.453 4.170 0.424 0.000 0.295 83 I C 1.441 177.569 176.117 0.018 0.000 1.117 83 I CA 0.124 61.410 61.300 -0.023 0.000 1.317 83 I CB 0.295 38.269 38.000 -0.044 0.000 1.431 83 I HN 0.709 nan 8.210 nan 0.000 0.521 84 I N 5.029 125.579 120.570 -0.032 0.000 2.091 84 I HA -0.414 4.011 4.170 0.424 0.000 0.240 84 I C 2.601 178.792 176.117 0.123 0.000 1.046 84 I CA 2.066 63.372 61.300 0.009 0.000 1.306 84 I CB -0.456 37.513 38.000 -0.052 0.000 1.018 84 I HN 0.738 nan 8.210 nan 0.000 0.404 85 Q N 0.453 120.306 119.800 0.088 0.000 2.291 85 Q HA -0.228 4.366 4.340 0.424 0.000 0.206 85 Q C 1.275 177.327 176.000 0.087 0.000 0.976 85 Q CA 1.847 57.706 55.803 0.093 0.000 0.875 85 Q CB -0.367 28.397 28.738 0.043 0.000 0.927 85 Q HN 0.462 nan 8.270 nan 0.000 0.450 86 D N 0.917 121.361 120.400 0.074 0.000 2.183 86 D HA -0.044 4.850 4.640 0.424 0.000 0.203 86 D C -0.097 176.264 176.300 0.102 0.000 0.969 86 D CA 1.172 55.215 54.000 0.071 0.000 0.842 86 D CB 0.198 41.028 40.800 0.050 0.000 0.957 86 D HN 0.257 nan 8.370 nan 0.000 0.484 87 D N -1.292 119.190 120.400 0.138 0.000 2.634 87 D HA -0.046 4.848 4.640 0.424 0.000 0.236 87 D C 0.134 176.551 176.300 0.195 0.000 1.323 87 D CA -0.446 53.651 54.000 0.162 0.000 0.884 87 D CB -0.410 40.485 40.800 0.158 0.000 1.496 87 D HN -0.163 nan 8.370 nan 0.000 0.525 88 F N 2.206 122.196 119.950 0.068 0.000 2.120 88 F HA -0.201 4.579 4.527 0.422 0.000 0.300 88 F C 2.236 178.084 175.800 0.080 0.000 1.095 88 F CA 2.194 60.234 58.000 0.067 0.000 1.249 88 F CB -0.038 38.990 39.000 0.047 0.000 0.995 88 F HN 0.344 nan 8.300 nan 0.000 0.480 89 S N 0.133 115.922 115.700 0.149 0.000 2.351 89 S HA -0.320 4.404 4.470 0.424 0.000 0.220 89 S C 2.258 176.866 174.600 0.014 0.000 1.035 89 S CA 1.813 60.048 58.200 0.058 0.000 1.031 89 S CB -0.615 62.644 63.200 0.099 0.000 0.928 89 S HN 0.585 nan 8.310 nan 0.000 0.433 90 M N 0.819 120.477 119.600 0.097 0.000 2.159 90 M HA -0.095 4.639 4.480 0.424 0.000 0.263 90 M C 2.060 178.439 176.300 0.131 0.000 1.063 90 M CA 1.863 57.279 55.300 0.193 0.000 1.110 90 M CB -0.348 32.444 32.600 0.320 0.000 1.374 90 M HN 0.337 nan 8.290 nan 0.000 0.411 91 S N 0.492 116.226 115.700 0.056 0.000 2.382 91 S HA -0.179 4.546 4.470 0.424 0.000 0.228 91 S C 1.775 176.298 174.600 -0.127 0.000 1.027 91 S CA 1.622 59.812 58.200 -0.016 0.000 0.991 91 S CB -0.335 62.879 63.200 0.022 0.000 0.823 91 S HN 0.501 nan 8.310 nan 0.000 0.469 92 K N 1.158 121.413 120.400 -0.242 0.000 2.057 92 K HA -0.038 4.536 4.320 0.424 0.000 0.206 92 K C 2.269 178.773 176.600 -0.161 0.000 1.050 92 K CA 0.991 57.115 56.287 -0.272 0.000 0.935 92 K CB -0.058 32.232 32.500 -0.349 0.000 0.715 92 K HN 0.176 nan 8.250 nan 0.000 0.439 93 R N 0.037 120.496 120.500 -0.070 0.000 2.120 93 R HA -0.092 4.502 4.340 0.424 0.000 0.234 93 R C 2.359 178.689 176.300 0.050 0.000 1.123 93 R CA 1.153 57.271 56.100 0.031 0.000 0.975 93 R CB -0.327 30.032 30.300 0.099 0.000 0.866 93 R HN 0.244 nan 8.270 nan 0.000 0.446 94 A N 1.927 124.640 122.820 -0.178 0.000 1.877 94 A HA -0.143 4.431 4.320 0.424 0.000 0.216 94 A C 2.120 179.443 177.584 -0.435 0.000 1.186 94 A CA 1.544 53.190 52.037 -0.650 0.000 0.620 94 A CB -0.606 17.502 19.000 -1.487 0.000 0.822 94 A HN 0.444 nan 8.150 nan 0.000 0.443 95 I N -1.216 119.124 120.570 -0.383 0.000 3.564 95 I HA 0.033 4.458 4.170 0.424 0.000 0.294 95 I C 1.713 177.703 176.117 -0.212 0.000 1.289 95 I CA 1.140 62.232 61.300 -0.347 0.000 1.325 95 I CB -0.195 37.483 38.000 -0.537 0.000 1.039 95 I HN 0.288 nan 8.210 nan 0.000 0.474 96 S N -0.059 115.550 115.700 -0.152 0.000 2.558 96 S HA 0.228 4.952 4.470 0.424 0.000 0.217 96 S C 1.024 175.591 174.600 -0.055 0.000 0.975 96 S CA -0.341 57.807 58.200 -0.087 0.000 0.912 96 S CB -0.064 63.102 63.200 -0.057 0.000 0.776 96 S HN 0.235 nan 8.310 nan 0.000 0.526 97 M N 2.296 121.858 119.600 -0.063 0.000 2.202 97 M HA 0.430 5.164 4.480 0.424 0.000 0.316 97 M C -0.012 176.269 176.300 -0.032 0.000 1.138 97 M CA 0.224 55.508 55.300 -0.027 0.000 1.151 97 M CB 0.703 33.281 32.600 -0.037 0.000 1.422 97 M HN 0.139 nan 8.290 nan 0.000 0.471 98 S N 0.826 116.525 115.700 -0.002 0.000 2.568 98 S HA 0.599 5.324 4.470 0.424 0.000 0.293 98 S C -2.496 172.123 174.600 0.032 0.000 1.089 98 S CA -1.205 56.998 58.200 0.004 0.000 0.945 98 S CB 1.925 65.129 63.200 0.007 0.000 1.077 98 S HN 0.361 nan 8.310 nan 0.000 0.485 99 P HA 0.256 nan 4.420 nan 0.000 0.265 99 P C 0.920 178.279 177.300 0.099 0.000 1.193 99 P CA 1.088 64.237 63.100 0.082 0.000 0.765 99 P CB 0.294 32.036 31.700 0.070 0.000 0.823 100 G N 2.076 110.982 108.800 0.176 0.000 2.259 100 G HA2 -0.201 4.013 3.960 0.424 0.000 0.217 100 G HA3 -0.201 4.013 3.960 0.424 0.000 0.217 100 G C 0.314 175.295 174.900 0.135 0.000 1.001 100 G CA -0.506 44.668 45.100 0.123 0.000 0.627 100 G HN 0.515 nan 8.290 nan 0.000 0.501 101 N N 0.574 119.347 118.700 0.123 0.000 2.479 101 N HA 0.437 5.431 4.740 0.424 0.000 0.257 101 N C 0.218 175.819 175.510 0.152 0.000 1.232 101 N CA 0.163 53.277 53.050 0.108 0.000 0.920 101 N CB 1.530 40.068 38.487 0.085 0.000 1.105 101 N HN 0.243 nan 8.380 nan 0.000 0.444 102 V N 1.981 121.973 119.914 0.130 0.000 2.427 102 V HA 0.450 4.824 4.120 0.424 0.000 0.286 102 V C 0.274 176.440 176.094 0.120 0.000 1.034 102 V CA -0.703 61.681 62.300 0.140 0.000 0.893 102 V CB 1.334 33.220 31.823 0.106 0.000 0.982 102 V HN 0.474 nan 8.190 nan 0.000 0.452 103 V N 2.031 122.023 119.914 0.130 0.000 2.914 103 V HA 0.700 5.074 4.120 0.424 0.000 0.314 103 V C -0.503 175.664 176.094 0.122 0.000 1.084 103 V CA -0.865 61.540 62.300 0.174 0.000 0.963 103 V CB 1.635 33.602 31.823 0.240 0.000 1.025 103 V HN 0.938 nan 8.190 nan 0.000 0.432 104 C N 4.152 123.527 119.300 0.126 0.000 2.281 104 C HA 0.844 5.559 4.460 0.424 0.000 0.323 104 C C -0.282 174.774 174.990 0.110 0.000 1.270 104 C CA -0.047 58.995 59.018 0.039 0.000 1.559 104 C CB -0.294 27.418 27.740 -0.046 0.000 2.239 104 C HN 0.894 nan 8.230 nan 0.000 0.488 105 V N 6.728 126.685 119.914 0.071 0.000 2.495 105 V HA 0.523 4.897 4.120 0.424 0.000 0.298 105 V C -0.492 175.638 176.094 0.061 0.000 1.031 105 V CA -0.464 61.901 62.300 0.109 0.000 0.871 105 V CB 1.535 33.383 31.823 0.041 0.000 0.988 105 V HN 0.760 nan 8.190 nan 0.000 0.432 106 F N 3.382 123.292 119.950 -0.067 0.000 2.458 106 F HA 0.913 5.699 4.527 0.432 0.000 0.336 106 F C 0.347 176.156 175.800 0.015 0.000 1.114 106 F CA -0.131 57.816 58.000 -0.087 0.000 0.987 106 F CB 1.568 40.497 39.000 -0.119 0.000 1.130 106 F HN 0.684 nan 8.300 nan 0.000 0.458 107 G N 4.836 113.285 108.800 -0.585 0.000 2.554 107 G HA2 0.426 4.640 3.960 0.424 0.000 0.306 107 G HA3 0.426 4.640 3.960 0.424 0.000 0.306 107 G C -2.113 172.584 174.900 -0.338 0.000 1.320 107 G CA -1.148 43.736 45.100 -0.360 0.000 0.800 107 G HN 0.730 nan 8.290 nan 0.000 0.481 108 K N -0.478 119.678 120.400 -0.406 0.000 2.203 108 K HA 0.729 5.303 4.320 0.424 0.000 0.251 108 K C 0.251 176.597 176.600 -0.422 0.000 0.944 108 K CA -0.853 55.029 56.287 -0.676 0.000 0.829 108 K CB 2.397 34.217 32.500 -1.133 0.000 1.125 108 K HN 0.676 nan 8.250 nan 0.000 0.430 109 I N -0.343 120.021 120.570 -0.343 0.000 2.634 109 I HA 0.244 4.668 4.170 0.424 0.000 0.284 109 I C -0.655 175.315 176.117 -0.245 0.000 1.124 109 I CA -0.463 60.710 61.300 -0.212 0.000 1.417 109 I CB 0.545 38.540 38.000 -0.008 0.000 1.396 109 I HN 0.673 nan 8.210 nan 0.000 0.571 110 N N 3.112 121.643 118.700 -0.282 0.000 2.399 110 N HA 0.319 5.313 4.740 0.424 0.000 0.284 110 N C -0.348 174.918 175.510 -0.407 0.000 1.025 110 N CA -0.597 52.267 53.050 -0.312 0.000 0.885 110 N CB 1.710 40.045 38.487 -0.254 0.000 1.339 110 N HN 0.675 nan 8.380 nan 0.000 0.487 111 S N 2.752 118.120 115.700 -0.553 0.000 2.624 111 S HA 0.130 4.854 4.470 0.424 0.000 0.246 111 S C 0.961 175.349 174.600 -0.354 0.000 1.072 111 S CA -0.695 57.101 58.200 -0.674 0.000 1.045 111 S CB -0.802 61.513 63.200 -1.475 0.000 0.851 111 S HN 0.571 nan 8.310 nan 0.000 0.480 112 F N 2.913 122.663 119.950 -0.332 0.000 2.134 112 F HA 0.122 4.560 4.527 -0.147 0.000 0.299 112 F C 1.243 176.928 175.800 -0.191 0.000 1.097 112 F CA 1.019 58.877 58.000 -0.237 0.000 1.264 112 F CB 0.188 39.068 39.000 -0.200 0.000 1.001 112 F HN 0.171 nan 8.300 nan 0.000 0.479 113 R N 0.039 120.473 120.500 -0.110 0.000 2.607 113 R HA 0.179 4.773 4.340 0.424 0.000 0.261 113 R C 1.678 177.882 176.300 -0.160 0.000 1.051 113 R CA 0.428 56.435 56.100 -0.155 0.000 1.110 113 R CB 0.492 30.775 30.300 -0.028 0.000 1.158 113 R HN 0.205 nan 8.270 nan 0.000 0.543 114 S N -0.737 114.889 115.700 -0.123 0.000 2.419 114 S HA -0.145 4.580 4.470 0.424 0.000 0.235 114 S C 0.640 175.208 174.600 -0.054 0.000 1.019 114 S CA 0.864 59.011 58.200 -0.089 0.000 0.982 114 S CB -0.049 63.114 63.200 -0.061 0.000 0.789 114 S HN 0.602 nan 8.310 nan 0.000 0.490 115 E N 1.203 121.378 120.200 -0.041 0.000 2.134 115 E HA 0.434 5.038 4.350 0.424 0.000 0.278 115 E C -0.663 175.910 176.600 -0.045 0.000 0.959 115 E CA -0.621 55.785 56.400 0.011 0.000 0.783 115 E CB 1.666 31.386 29.700 0.033 0.000 1.095 115 E HN 0.189 nan 8.360 nan 0.000 0.399 116 V N 4.463 124.338 119.914 -0.066 0.000 2.963 116 V HA 0.107 4.482 4.120 0.424 0.000 0.306 116 V C -0.344 175.636 176.094 -0.190 0.000 1.077 116 V CA 0.556 62.739 62.300 -0.194 0.000 1.124 116 V CB 0.893 32.587 31.823 -0.215 0.000 0.987 116 V HN 0.855 nan 8.190 nan 0.000 0.487 117 E N 4.841 124.912 120.200 -0.214 0.000 2.433 117 E HA 0.610 5.214 4.350 0.424 0.000 0.273 117 E C -1.654 174.809 176.600 -0.229 0.000 0.950 117 E CA -1.119 55.162 56.400 -0.198 0.000 0.796 117 E CB 2.075 31.671 29.700 -0.174 0.000 1.330 117 E HN 0.504 nan 8.360 nan 0.000 0.455 118 L N 1.700 122.785 121.223 -0.229 0.000 2.325 118 L HA 0.401 4.995 4.340 0.424 0.000 0.281 118 L C -1.381 175.314 176.870 -0.293 0.000 1.004 118 L CA -0.861 53.826 54.840 -0.255 0.000 0.823 118 L CB 1.426 43.343 42.059 -0.237 0.000 1.236 118 L HN 0.543 nan 8.230 nan 0.000 0.415 119 I N 5.429 125.823 120.570 -0.295 0.000 2.301 119 I HA 0.332 4.756 4.170 0.424 0.000 0.292 119 I C 0.765 176.694 176.117 -0.313 0.000 1.046 119 I CA -0.339 60.780 61.300 -0.301 0.000 1.282 119 I CB 0.656 38.509 38.000 -0.245 0.000 1.409 119 I HN 0.751 nan 8.210 nan 0.000 0.484 120 A N 5.917 128.455 122.820 -0.470 0.000 2.477 120 A HA 0.132 4.706 4.320 0.424 0.000 0.246 120 A C 1.031 178.506 177.584 -0.180 0.000 1.078 120 A CA -0.029 51.740 52.037 -0.446 0.000 0.770 120 A CB 0.415 18.800 19.000 -1.026 0.000 1.011 120 A HN 0.837 nan 8.150 nan 0.000 0.494 121 Q N 1.141 120.929 119.800 -0.020 0.000 2.423 121 Q HA 0.189 4.783 4.340 0.424 0.000 0.231 121 Q C 0.200 176.307 176.000 0.179 0.000 0.894 121 Q CA 0.944 56.809 55.803 0.104 0.000 0.938 121 Q CB 0.313 29.142 28.738 0.150 0.000 1.079 121 Q HN 1.047 nan 8.270 nan 0.000 0.552 122 S N -0.845 114.996 115.700 0.234 0.000 2.578 122 S HA 0.600 5.324 4.470 0.424 0.000 0.272 122 S C -1.066 173.755 174.600 0.368 0.000 1.145 122 S CA -0.854 57.514 58.200 0.279 0.000 0.835 122 S CB 1.248 64.557 63.200 0.182 0.000 1.104 122 S HN 0.363 nan 8.310 nan 0.000 0.458 123 F N -0.672 119.358 119.950 0.134 0.000 2.713 123 F HA 0.894 5.676 4.527 0.425 0.000 0.311 123 F C -1.624 174.208 175.800 0.054 0.000 1.141 123 F CA -0.727 57.338 58.000 0.107 0.000 0.939 123 F CB 1.151 40.276 39.000 0.208 0.000 1.325 123 F HN 0.967 nan 8.300 nan 0.000 0.453 124 E N 0.598 120.685 120.200 -0.188 0.000 2.331 124 E HA 0.324 4.929 4.350 0.424 0.000 0.275 124 E C -1.847 174.707 176.600 -0.077 0.000 0.895 124 E CA -0.995 55.202 56.400 -0.339 0.000 0.753 124 E CB 2.494 32.081 29.700 -0.189 0.000 1.216 124 E HN 0.827 nan 8.360 nan 0.000 0.434 125 E N 3.639 123.781 120.200 -0.097 0.000 2.313 125 E HA 0.213 4.817 4.350 0.424 0.000 0.276 125 E C -0.896 175.700 176.600 -0.006 0.000 1.031 125 E CA -0.572 55.855 56.400 0.045 0.000 0.857 125 E CB 0.810 30.539 29.700 0.047 0.000 1.040 125 E HN 0.492 nan 8.360 nan 0.000 0.408 126 L N 5.941 127.171 121.223 0.012 0.000 2.262 126 L HA 0.386 4.980 4.340 0.424 0.000 0.288 126 L C 1.028 177.886 176.870 -0.020 0.000 1.035 126 L CA -0.381 54.442 54.840 -0.028 0.000 0.820 126 L CB 0.989 43.019 42.059 -0.047 0.000 1.204 126 L HN 0.618 nan 8.230 nan 0.000 0.424 127 R N 0.184 120.665 120.500 -0.031 0.000 2.397 127 R HA 0.089 4.684 4.340 0.424 0.000 0.241 127 R C -0.144 176.138 176.300 -0.030 0.000 0.914 127 R CA -0.254 55.834 56.100 -0.021 0.000 1.071 127 R CB 0.481 30.771 30.300 -0.017 0.000 1.116 127 R HN 0.506 nan 8.270 nan 0.000 0.524 128 D N 1.363 121.732 120.400 -0.052 0.000 2.313 128 D HA 0.117 5.011 4.640 0.424 0.000 0.239 128 D C -1.862 174.395 176.300 -0.071 0.000 1.142 128 D CA -2.364 51.602 54.000 -0.058 0.000 0.847 128 D CB 1.907 42.658 40.800 -0.082 0.000 1.082 128 D HN -0.174 nan 8.370 nan 0.000 0.480 129 P HA -0.082 nan 4.420 nan 0.000 0.220 129 P C 0.784 178.060 177.300 -0.040 0.000 1.144 129 P CA 0.739 63.831 63.100 -0.013 0.000 0.800 129 P CB 0.337 32.059 31.700 0.037 0.000 0.772 130 N N -1.028 117.618 118.700 -0.090 0.000 2.446 130 N HA -0.061 4.933 4.740 0.424 0.000 0.179 130 N C 0.990 176.044 175.510 -0.760 0.000 1.054 130 N CA 0.694 53.573 53.050 -0.285 0.000 0.905 130 N CB -0.300 38.136 38.487 -0.086 0.000 0.973 130 N HN 0.196 nan 8.380 nan 0.000 0.448 131 D N 1.358 121.483 120.400 -0.458 0.000 2.144 131 D HA -0.134 4.760 4.640 0.424 0.000 0.199 131 D C 1.581 177.563 176.300 -0.531 0.000 0.984 131 D CA 0.893 54.622 54.000 -0.451 0.000 0.834 131 D CB 0.063 40.708 40.800 -0.259 0.000 0.955 131 D HN 0.422 nan 8.370 nan 0.000 0.465 132 E N 0.397 120.278 120.200 -0.531 0.000 2.047 132 E HA -0.107 4.497 4.350 0.424 0.000 0.191 132 E C 2.329 178.209 176.600 -1.200 0.000 0.987 132 E CA 0.732 56.692 56.400 -0.733 0.000 0.799 132 E CB -0.159 29.169 29.700 -0.620 0.000 0.752 132 E HN 0.528 nan 8.360 nan 0.000 0.449 133 W N 1.219 121.966 121.300 -0.922 0.000 2.425 133 W HA -0.083 4.831 4.660 0.424 0.000 0.277 133 W C 1.274 177.669 176.519 -0.208 0.000 1.231 133 W CA 0.409 57.381 57.345 -0.622 0.000 1.248 133 W CB -0.443 28.911 29.460 -0.177 0.000 1.117 133 W HN -0.085 nan 8.180 nan 0.000 0.568 134 K N 1.049 121.022 120.400 -0.711 0.000 2.097 134 K HA -0.063 4.512 4.320 0.424 0.000 0.205 134 K C 2.615 179.120 176.600 -0.157 0.000 1.050 134 K CA 1.683 57.673 56.287 -0.496 0.000 0.938 134 K CB -0.387 31.655 32.500 -0.763 0.000 0.718 134 K HN 0.135 nan 8.250 nan 0.000 0.442 135 A N 0.840 123.514 122.820 -0.244 0.000 1.930 135 A HA -0.144 4.430 4.320 0.424 0.000 0.217 135 A C 1.612 179.265 177.584 0.117 0.000 1.175 135 A CA 0.969 52.948 52.037 -0.097 0.000 0.627 135 A CB -0.618 18.288 19.000 -0.157 0.000 0.815 135 A HN 0.348 nan 8.150 nan 0.000 0.443 136 W N -0.006 121.395 121.300 0.169 0.000 2.381 136 W HA -0.104 4.809 4.660 0.422 0.000 0.301 136 W C 2.459 179.156 176.519 0.296 0.000 1.205 136 W CA 0.781 58.316 57.345 0.315 0.000 1.285 136 W CB -1.260 28.450 29.460 0.417 0.000 1.133 136 W HN 0.623 nan 8.180 nan 0.000 0.521 137 Q N 1.172 121.264 119.800 0.487 0.000 2.061 137 Q HA -0.251 4.343 4.340 0.424 0.000 0.204 137 Q C 2.346 178.515 176.000 0.281 0.000 0.984 137 Q CA 2.339 58.373 55.803 0.385 0.000 0.846 137 Q CB -0.364 28.607 28.738 0.388 0.000 0.902 137 Q HN 0.208 nan 8.270 nan 0.000 0.421 138 K N 0.008 120.532 120.400 0.207 0.000 2.063 138 K HA -0.204 4.370 4.320 0.424 0.000 0.208 138 K C 2.123 178.831 176.600 0.181 0.000 1.048 138 K CA 1.579 57.969 56.287 0.171 0.000 0.928 138 K CB -0.010 32.568 32.500 0.129 0.000 0.713 138 K HN 0.158 nan 8.250 nan 0.000 0.442 139 R N -0.144 120.407 120.500 0.086 0.000 2.092 139 R HA -0.002 4.592 4.340 0.424 0.000 0.231 139 R C 2.426 178.852 176.300 0.211 0.000 1.119 139 R CA 1.712 57.782 56.100 -0.050 0.000 0.970 139 R CB -0.141 29.668 30.300 -0.818 0.000 0.864 139 R HN 0.271 nan 8.270 nan 0.000 0.440 140 M N -0.455 119.355 119.600 0.351 0.000 2.175 140 M HA -0.118 4.616 4.480 0.424 0.000 0.264 140 M C 2.408 178.890 176.300 0.302 0.000 1.063 140 M CA 1.421 56.971 55.300 0.416 0.000 1.119 140 M CB -0.162 32.679 32.600 0.401 0.000 1.377 140 M HN 0.069 nan 8.290 nan 0.000 0.415 141 R N -0.381 120.280 120.500 0.269 0.000 2.075 141 R HA -0.186 4.408 4.340 0.424 0.000 0.232 141 R C 2.201 178.639 176.300 0.230 0.000 1.126 141 R CA 1.580 57.810 56.100 0.217 0.000 0.963 141 R CB -0.364 30.054 30.300 0.197 0.000 0.858 141 R HN 0.347 nan 8.270 nan 0.000 0.435 142 Y N 1.281 121.674 120.300 0.156 0.000 2.145 142 Y HA -0.263 4.540 4.550 0.422 0.000 0.286 142 Y C 2.405 178.419 175.900 0.190 0.000 1.145 142 Y CA 2.180 60.378 58.100 0.164 0.000 1.148 142 Y CB -0.001 38.578 38.460 0.198 0.000 0.981 142 Y HN 0.004 nan 8.280 nan 0.000 0.507 143 K N 0.390 121.000 120.400 0.350 0.000 2.057 143 K HA -0.207 4.367 4.320 0.424 0.000 0.207 143 K C 1.990 178.639 176.600 0.081 0.000 1.049 143 K CA 1.742 58.187 56.287 0.264 0.000 0.931 143 K CB -0.083 32.690 32.500 0.454 0.000 0.714 143 K HN 0.266 nan 8.250 nan 0.000 0.440 144 K N 0.232 120.700 120.400 0.114 0.000 2.057 144 K HA -0.088 4.486 4.320 0.424 0.000 0.207 144 K C 1.959 178.565 176.600 0.010 0.000 1.049 144 K CA 1.428 57.755 56.287 0.066 0.000 0.931 144 K CB -0.100 32.455 32.500 0.092 0.000 0.714 144 K HN 0.181 nan 8.250 nan 0.000 0.440 145 N N 1.077 119.766 118.700 -0.018 0.000 2.142 145 N HA -0.110 4.884 4.740 0.424 0.000 0.186 145 N C 1.856 177.311 175.510 -0.092 0.000 1.023 145 N CA 1.023 54.037 53.050 -0.059 0.000 0.852 145 N CB -0.183 38.252 38.487 -0.086 0.000 0.998 145 N HN 0.128 nan 8.380 nan 0.000 0.424 146 L N 0.749 121.868 121.223 -0.175 0.000 2.083 146 L HA -0.126 4.468 4.340 0.424 0.000 0.209 146 L C 2.107 179.000 176.870 0.038 0.000 1.083 146 L CA 1.053 55.856 54.840 -0.062 0.000 0.752 146 L CB -0.751 41.190 42.059 -0.197 0.000 0.899 146 L HN 0.171 nan 8.230 nan 0.000 0.433 147 T N -0.403 114.101 114.554 -0.083 0.000 2.746 147 T HA -0.180 4.424 4.350 0.424 0.000 0.267 147 T C 1.905 176.591 174.700 -0.023 0.000 1.039 147 T CA 1.218 63.264 62.100 -0.091 0.000 1.142 147 T CB -0.051 68.776 68.868 -0.069 0.000 0.866 147 T HN 0.311 nan 8.240 nan 0.000 0.444 148 K N 0.631 121.034 120.400 0.004 0.000 2.026 148 K HA 0.038 4.612 4.320 0.424 0.000 0.208 148 K C 2.255 178.891 176.600 0.060 0.000 1.048 148 K CA 1.131 57.433 56.287 0.024 0.000 0.929 148 K CB -0.344 32.167 32.500 0.018 0.000 0.713 148 K HN 0.324 nan 8.250 nan 0.000 0.439 149 I N 0.731 121.357 120.570 0.094 0.000 2.179 149 I HA -0.299 4.126 4.170 0.424 0.000 0.242 149 I C 2.682 178.960 176.117 0.269 0.000 1.088 149 I CA 1.073 62.474 61.300 0.169 0.000 1.357 149 I CB -0.369 37.738 38.000 0.177 0.000 1.051 149 I HN 0.166 nan 8.210 nan 0.000 0.409 150 S N 0.758 116.607 115.700 0.249 0.000 2.382 150 S HA -0.198 4.526 4.470 0.424 0.000 0.228 150 S C 1.999 176.679 174.600 0.134 0.000 1.027 150 S CA 1.476 59.731 58.200 0.092 0.000 0.991 150 S CB -0.118 62.899 63.200 -0.304 0.000 0.823 150 S HN 0.352 nan 8.310 nan 0.000 0.469 151 K N 0.640 121.079 120.400 0.066 0.000 2.155 151 K HA 0.077 4.651 4.320 0.424 0.000 0.203 151 K C 1.778 178.427 176.600 0.080 0.000 1.052 151 K CA 1.059 57.378 56.287 0.053 0.000 0.948 151 K CB -0.150 32.361 32.500 0.018 0.000 0.728 151 K HN 0.347 nan 8.250 nan 0.000 0.448 152 N N 0.301 119.063 118.700 0.102 0.000 2.354 152 N HA -0.118 4.876 4.740 0.424 0.000 0.179 152 N C 1.593 177.180 175.510 0.128 0.000 1.021 152 N CA 1.052 54.159 53.050 0.094 0.000 0.887 152 N CB -0.008 38.528 38.487 0.082 0.000 0.974 152 N HN 0.275 nan 8.380 nan 0.000 0.437 153 H N -0.408 118.685 119.070 0.038 0.000 2.547 153 H HA 0.189 4.998 4.556 0.423 0.000 0.272 153 H C 0.098 175.323 175.328 -0.173 0.000 0.971 153 H CA 0.679 56.700 56.048 -0.044 0.000 1.245 153 H CB 0.178 29.931 29.762 -0.015 0.000 1.440 153 H HN 0.193 nan 8.280 nan 0.000 0.540 154 H N 0.000 119.026 119.070 -0.073 0.000 2.539 154 H HA 0.000 4.810 4.556 0.423 0.000 0.296 154 H CA 0.000 55.962 56.048 -0.143 0.000 1.023 154 H CB 0.000 29.687 29.762 -0.125 0.000 1.292 154 H HN 0.000 nan 8.280 nan 0.000 0.496