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 1u7p_1_D DATA FIRST_RESID 2 DATA SEQUENCE TRLPKLAVFD LDYTLWPFWV DTHVDPPFHK SSDGTVRDRR GQNIQLYPEV DATA SEQUENCE PEVLGRLQSL GVPVAAASRT SEIQGANQLL ELFDLGKYFI QREIYPGSKV DATA SEQUENCE THFERLHHKT GVPFSQMVFF DDENRNIIDV GRLGVTCIHI RDGMSLQTLT DATA SEQUENCE QGLETFAKAQ A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.749 174.700 0.082 0.000 1.109 2 T CA 0.000 62.136 62.100 0.060 0.000 1.349 2 T CB 0.000 68.907 68.868 0.066 0.000 0.612 3 R N 2.833 123.399 120.500 0.109 0.000 2.265 3 R HA 0.683 5.024 4.340 0.002 0.000 0.314 3 R C -0.581 175.885 176.300 0.278 0.000 1.053 3 R CA -0.773 55.422 56.100 0.158 0.000 0.931 3 R CB 0.449 30.827 30.300 0.131 0.000 1.024 3 R HN 0.700 nan 8.270 nan 0.000 0.457 4 L N 6.476 127.822 121.223 0.204 0.000 2.334 4 L HA 0.541 4.882 4.340 0.002 0.000 0.275 4 L C -1.766 175.109 176.870 0.008 0.000 1.036 4 L CA -2.350 52.553 54.840 0.105 0.000 0.807 4 L CB 1.704 43.782 42.059 0.031 0.000 1.231 4 L HN 0.593 nan 8.230 nan 0.000 0.438 5 P HA 0.099 nan 4.420 nan 0.000 0.274 5 P C -0.649 176.526 177.300 -0.208 0.000 1.237 5 P CA -0.434 62.254 63.100 -0.685 0.000 0.793 5 P CB 1.006 32.034 31.700 -1.119 0.000 0.977 6 K N 0.275 120.619 120.400 -0.093 0.000 2.404 6 K HA 0.209 4.530 4.320 0.002 0.000 0.194 6 K C 0.282 176.863 176.600 -0.032 0.000 1.023 6 K CA 0.059 56.330 56.287 -0.026 0.000 1.094 6 K CB -0.295 32.218 32.500 0.021 0.000 0.841 6 K HN 0.351 nan 8.250 nan 0.000 0.523 7 L N -0.614 120.571 121.223 -0.063 0.000 2.611 7 L HA 0.417 4.758 4.340 0.002 0.000 0.260 7 L C -2.065 174.775 176.870 -0.049 0.000 0.924 7 L CA -0.481 54.341 54.840 -0.029 0.000 0.901 7 L CB 1.872 43.938 42.059 0.012 0.000 1.369 7 L HN -0.040 nan 8.230 nan 0.000 0.415 8 A N 4.542 127.349 122.820 -0.023 0.000 2.287 8 A HA 0.819 5.140 4.320 0.002 0.000 0.317 8 A C -1.262 176.294 177.584 -0.047 0.000 1.220 8 A CA -0.518 51.491 52.037 -0.047 0.000 0.835 8 A CB 1.285 20.289 19.000 0.008 0.000 1.180 8 A HN 0.551 nan 8.150 nan 0.000 0.500 9 V N 2.726 122.609 119.914 -0.051 0.000 2.459 9 V HA 0.583 4.704 4.120 0.002 0.000 0.295 9 V C -0.854 175.264 176.094 0.040 0.000 1.029 9 V CA -0.285 62.065 62.300 0.084 0.000 0.874 9 V CB 1.040 32.934 31.823 0.119 0.000 0.985 9 V HN 0.734 nan 8.190 nan 0.000 0.438 10 F N 1.821 122.016 119.950 0.408 0.000 2.532 10 F HA 0.519 5.046 4.527 0.002 0.000 0.321 10 F C 0.297 176.249 175.800 0.254 0.000 1.089 10 F CA -0.666 57.528 58.000 0.323 0.000 0.926 10 F CB 1.668 40.782 39.000 0.191 0.000 1.168 10 F HN 0.498 nan 8.300 nan 0.000 0.459 11 D N 1.047 121.655 120.400 0.347 0.000 2.411 11 D HA 0.352 4.993 4.640 0.002 0.000 0.251 11 D C 0.477 176.774 176.300 -0.004 0.000 1.201 11 D CA 0.017 54.131 54.000 0.191 0.000 0.996 11 D CB 1.017 41.892 40.800 0.126 0.000 1.101 11 D HN 0.460 nan 8.370 nan 0.000 0.504 12 L N -0.278 120.846 121.223 -0.164 0.000 2.488 12 L HA 0.183 4.524 4.340 0.002 0.000 0.186 12 L C 0.338 176.680 176.870 -0.879 0.000 1.124 12 L CA -0.223 54.244 54.840 -0.622 0.000 0.838 12 L CB -0.264 41.481 42.059 -0.523 0.000 1.107 12 L HN 0.293 nan 8.230 nan 0.000 0.494 13 D N 0.431 120.616 120.400 -0.359 0.000 2.488 13 D HA -0.024 4.617 4.640 0.002 0.000 0.238 13 D C -0.156 176.123 176.300 -0.035 0.000 1.138 13 D CA 0.447 54.360 54.000 -0.145 0.000 0.873 13 D CB 0.285 41.351 40.800 0.443 0.000 1.183 13 D HN 0.141 nan 8.370 nan 0.000 0.458 14 Y N -0.164 120.078 120.300 -0.098 0.000 4.236 14 Y HA -0.338 4.213 4.550 0.001 0.000 0.220 14 Y C 1.471 177.364 175.900 -0.012 0.000 1.115 14 Y CA 1.098 59.228 58.100 0.050 0.000 1.811 14 Y CB -1.656 36.834 38.460 0.050 0.000 1.581 14 Y HN 0.406 nan 8.280 nan 0.000 0.643 15 T N -2.022 112.503 114.554 -0.048 0.000 3.280 15 T HA 0.231 4.582 4.350 0.002 0.000 0.256 15 T C 1.441 176.019 174.700 -0.203 0.000 0.995 15 T CA 0.558 62.572 62.100 -0.142 0.000 1.144 15 T CB 0.093 68.913 68.868 -0.080 0.000 1.140 15 T HN 0.200 nan 8.240 nan 0.000 0.423 16 L N -0.220 120.786 121.223 -0.362 0.000 2.408 16 L HA 0.350 4.691 4.340 0.002 0.000 0.215 16 L C 0.006 176.805 176.870 -0.118 0.000 1.081 16 L CA 0.073 54.724 54.840 -0.315 0.000 0.840 16 L CB 0.242 41.979 42.059 -0.536 0.000 1.002 16 L HN 0.432 nan 8.230 nan 0.000 0.468 17 W N -1.416 119.751 121.300 -0.222 0.000 3.032 17 W HA 0.458 5.119 4.660 0.001 0.000 0.335 17 W C -2.757 173.229 176.519 -0.889 0.000 1.154 17 W CA -2.804 54.140 57.345 -0.669 0.000 1.204 17 W CB -0.192 28.767 29.460 -0.833 0.000 1.416 17 W HN -0.313 nan 8.180 nan 0.000 0.521 18 P HA 0.140 nan 4.420 nan 0.000 0.225 18 P C -0.960 175.902 177.300 -0.730 0.000 1.768 18 P CA 0.558 63.245 63.100 -0.688 0.000 0.943 18 P CB -0.843 30.517 31.700 -0.567 0.000 1.936 19 F N -2.881 116.401 119.950 -1.114 0.000 2.952 19 F HA 0.475 5.003 4.527 0.001 0.000 0.329 19 F C -2.090 173.531 175.800 -0.298 0.000 1.137 19 F CA -1.745 55.647 58.000 -1.013 0.000 0.889 19 F CB 0.303 38.987 39.000 -0.526 0.000 1.335 19 F HN -0.221 nan 8.300 nan 0.000 0.449 20 W N 2.838 124.502 121.300 0.606 0.000 2.316 20 W HA 0.479 5.141 4.660 0.003 0.000 0.308 20 W C 1.118 178.036 176.519 0.665 0.000 1.106 20 W CA -1.218 56.477 57.345 0.584 0.000 1.262 20 W CB 1.550 31.340 29.460 0.550 0.000 1.233 20 W HN 0.681 nan 8.180 nan 0.000 0.447 21 V N 3.840 124.222 119.914 0.781 0.000 2.720 21 V HA -0.250 3.871 4.120 0.002 0.000 0.256 21 V C 1.666 178.039 176.094 0.466 0.000 1.082 21 V CA 2.630 65.305 62.300 0.626 0.000 1.101 21 V CB -0.362 31.730 31.823 0.449 0.000 0.693 21 V HN 0.558 nan 8.190 nan 0.000 0.479 22 D N -2.404 118.246 120.400 0.417 0.000 2.328 22 D HA 0.038 4.679 4.640 0.002 0.000 0.221 22 D C 1.296 177.737 176.300 0.236 0.000 1.072 22 D CA 0.933 55.095 54.000 0.271 0.000 0.850 22 D CB 0.639 41.557 40.800 0.197 0.000 0.922 22 D HN 0.450 nan 8.370 nan 0.000 0.516 23 T N -1.013 113.737 114.554 0.327 0.000 3.361 23 T HA 0.054 4.405 4.350 0.002 0.000 0.241 23 T C 1.082 175.847 174.700 0.108 0.000 0.998 23 T CA 0.097 62.319 62.100 0.203 0.000 1.215 23 T CB -0.296 68.730 68.868 0.262 0.000 1.196 23 T HN 0.096 nan 8.240 nan 0.000 0.376 24 H N 1.433 120.667 119.070 0.272 0.000 2.518 24 H HA 0.212 4.769 4.556 0.001 0.000 0.289 24 H C 0.887 176.193 175.328 -0.036 0.000 1.051 24 H CA 0.806 56.915 56.048 0.102 0.000 1.280 24 H CB -0.171 29.627 29.762 0.061 0.000 1.380 24 H HN 0.233 nan 8.280 nan 0.000 0.566 25 V N -2.647 117.316 119.914 0.083 0.000 3.074 25 V HA 0.390 4.511 4.120 0.002 0.000 0.314 25 V C -0.703 175.425 176.094 0.056 0.000 1.117 25 V CA -1.249 61.060 62.300 0.016 0.000 1.014 25 V CB 3.019 34.815 31.823 -0.045 0.000 1.057 25 V HN -0.084 nan 8.190 nan 0.000 0.438 26 D N 2.349 122.744 120.400 -0.009 0.000 2.464 26 D HA 0.450 5.091 4.640 0.002 0.000 0.243 26 D C -2.784 173.336 176.300 -0.299 0.000 1.104 26 D CA -1.049 52.894 54.000 -0.095 0.000 0.883 26 D CB 1.861 42.620 40.800 -0.068 0.000 1.050 26 D HN 0.425 nan 8.370 nan 0.000 0.524 27 P HA 0.096 nan 4.420 nan 0.000 0.271 27 P C -2.190 174.839 177.300 -0.452 0.000 1.233 27 P CA -0.784 61.799 63.100 -0.862 0.000 0.789 27 P CB 0.115 31.466 31.700 -0.582 0.000 0.951 28 P HA 0.258 nan 4.420 nan 0.000 0.277 28 P C -1.022 175.913 177.300 -0.609 0.000 1.271 28 P CA 0.035 62.828 63.100 -0.511 0.000 0.795 28 P CB 0.642 32.219 31.700 -0.204 0.000 1.101 29 F N -1.194 118.768 119.950 0.019 0.000 2.594 29 F HA 0.551 5.079 4.527 0.001 0.000 0.335 29 F C 0.972 176.822 175.800 0.083 0.000 1.058 29 F CA -0.215 57.790 58.000 0.008 0.000 0.981 29 F CB 1.368 40.303 39.000 -0.107 0.000 1.289 29 F HN 0.466 nan 8.300 nan 0.000 0.490 30 H N -1.379 117.739 119.070 0.081 0.000 3.024 30 H HA 0.338 4.895 4.556 0.002 0.000 0.324 30 H C -2.063 173.237 175.328 -0.047 0.000 1.347 30 H CA -1.327 54.718 56.048 -0.005 0.000 1.182 30 H CB 1.045 30.797 29.762 -0.016 0.000 1.889 30 H HN 0.545 nan 8.280 nan 0.000 0.528 31 K N 1.853 122.186 120.400 -0.111 0.000 2.297 31 K HA 0.318 4.639 4.320 0.002 0.000 0.286 31 K C 0.522 177.079 176.600 -0.071 0.000 1.053 31 K CA -0.128 56.065 56.287 -0.157 0.000 0.940 31 K CB 1.170 33.620 32.500 -0.085 0.000 1.019 31 K HN 0.716 nan 8.250 nan 0.000 0.475 32 S N 0.819 116.437 115.700 -0.136 0.000 2.607 32 S HA 0.038 4.509 4.470 0.002 0.000 0.272 32 S C 1.580 176.189 174.600 0.015 0.000 1.166 32 S CA -0.051 58.143 58.200 -0.010 0.000 1.021 32 S CB 0.944 64.114 63.200 -0.050 0.000 1.113 32 S HN 0.644 nan 8.310 nan 0.000 0.531 33 S N 0.954 116.671 115.700 0.028 0.000 2.392 33 S HA -0.222 4.249 4.470 0.002 0.000 0.232 33 S C 0.929 175.533 174.600 0.005 0.000 1.041 33 S CA 1.619 59.830 58.200 0.018 0.000 1.026 33 S CB -1.065 62.146 63.200 0.017 0.000 0.845 33 S HN 0.904 nan 8.310 nan 0.000 0.465 34 D N -0.774 119.624 120.400 -0.004 0.000 2.501 34 D HA 0.370 5.011 4.640 0.002 0.000 0.226 34 D C 1.289 177.583 176.300 -0.011 0.000 1.198 34 D CA 0.301 54.298 54.000 -0.005 0.000 0.830 34 D CB -0.203 40.594 40.800 -0.005 0.000 1.014 34 D HN 0.577 nan 8.370 nan 0.000 0.496 35 G N 0.849 109.637 108.800 -0.020 0.000 2.284 35 G HA2 -0.317 3.644 3.960 0.002 0.000 0.247 35 G HA3 -0.317 3.644 3.960 0.002 0.000 0.247 35 G C 0.627 175.493 174.900 -0.058 0.000 1.012 35 G CA 0.438 45.520 45.100 -0.030 0.000 0.618 35 G HN 0.810 nan 8.290 nan 0.000 0.521 36 T N -0.109 114.412 114.554 -0.056 0.000 2.928 36 T HA 0.494 4.845 4.350 0.002 0.000 0.305 36 T C 0.559 175.163 174.700 -0.161 0.000 1.035 36 T CA -0.002 62.056 62.100 -0.070 0.000 1.145 36 T CB 2.016 70.857 68.868 -0.045 0.000 0.963 36 T HN 0.930 nan 8.240 nan 0.000 0.545 37 V N 4.706 124.499 119.914 -0.202 0.000 2.555 37 V HA 0.374 4.495 4.120 0.002 0.000 0.286 37 V C 0.786 176.731 176.094 -0.248 0.000 1.044 37 V CA -0.197 61.909 62.300 -0.324 0.000 1.026 37 V CB 0.104 31.600 31.823 -0.545 0.000 0.981 37 V HN 0.865 nan 8.190 nan 0.000 0.480 38 R N 2.365 122.666 120.500 -0.331 0.000 2.808 38 R HA 0.516 4.857 4.340 0.002 0.000 0.272 38 R C -1.147 175.142 176.300 -0.017 0.000 0.995 38 R CA -0.907 55.074 56.100 -0.198 0.000 0.917 38 R CB 1.989 32.153 30.300 -0.226 0.000 1.217 38 R HN 0.862 nan 8.270 nan 0.000 0.471 39 D N -0.128 120.326 120.400 0.089 0.000 2.539 39 D HA 0.107 4.748 4.640 0.002 0.000 0.276 39 D C 0.660 176.993 176.300 0.056 0.000 1.206 39 D CA -0.730 53.335 54.000 0.109 0.000 1.081 39 D CB 0.573 41.429 40.800 0.094 0.000 1.142 39 D HN 0.393 nan 8.370 nan 0.000 0.595 40 R N -1.079 119.397 120.500 -0.040 0.000 2.200 40 R HA -0.061 4.280 4.340 0.002 0.000 0.234 40 R C 1.092 177.383 176.300 -0.014 0.000 1.127 40 R CA 0.902 56.979 56.100 -0.039 0.000 0.989 40 R CB 0.111 30.355 30.300 -0.093 0.000 0.869 40 R HN 0.256 nan 8.270 nan 0.000 0.459 41 R N -1.081 119.412 120.500 -0.011 0.000 2.362 41 R HA 0.140 4.481 4.340 0.002 0.000 0.227 41 R C 0.941 177.242 176.300 0.002 0.000 0.905 41 R CA 0.697 56.792 56.100 -0.008 0.000 1.067 41 R CB 0.804 31.095 30.300 -0.014 0.000 1.078 41 R HN 0.454 nan 8.270 nan 0.000 0.516 42 G N 1.378 110.189 108.800 0.018 0.000 2.159 42 G HA2 -0.306 3.655 3.960 0.002 0.000 0.256 42 G HA3 -0.306 3.655 3.960 0.002 0.000 0.256 42 G C 0.037 174.928 174.900 -0.014 0.000 0.977 42 G CA -0.051 45.058 45.100 0.015 0.000 0.652 42 G HN 0.375 nan 8.290 nan 0.000 0.531 43 Q N 0.191 119.975 119.800 -0.027 0.000 2.361 43 Q HA 0.210 4.551 4.340 0.002 0.000 0.276 43 Q C 0.243 176.199 176.000 -0.073 0.000 1.022 43 Q CA -0.244 55.525 55.803 -0.056 0.000 0.898 43 Q CB 0.483 29.170 28.738 -0.086 0.000 1.246 43 Q HN 0.232 nan 8.270 nan 0.000 0.410 44 N N 3.126 121.783 118.700 -0.073 0.000 2.402 44 N HA 0.069 4.810 4.740 0.002 0.000 0.252 44 N C -1.079 174.385 175.510 -0.077 0.000 1.118 44 N CA -0.081 52.929 53.050 -0.065 0.000 0.945 44 N CB 0.354 38.816 38.487 -0.043 0.000 1.147 44 N HN 0.418 nan 8.380 nan 0.000 0.495 45 I N 3.432 123.959 120.570 -0.072 0.000 2.337 45 I HA 0.215 4.386 4.170 0.002 0.000 0.291 45 I C 0.535 176.774 176.117 0.204 0.000 1.046 45 I CA -0.081 61.197 61.300 -0.036 0.000 1.324 45 I CB 0.367 38.282 38.000 -0.142 0.000 1.409 45 I HN 0.372 nan 8.210 nan 0.000 0.494 46 Q N 5.415 125.316 119.800 0.168 0.000 2.451 46 Q HA 0.659 5.000 4.340 0.002 0.000 0.281 46 Q C -0.943 174.980 176.000 -0.129 0.000 1.099 46 Q CA -0.981 54.873 55.803 0.086 0.000 0.806 46 Q CB 3.288 32.029 28.738 0.005 0.000 1.419 46 Q HN 0.436 nan 8.270 nan 0.000 0.427 47 L N 0.586 121.578 121.223 -0.385 0.000 2.416 47 L HA 0.416 4.757 4.340 0.002 0.000 0.262 47 L C -0.451 176.262 176.870 -0.262 0.000 1.093 47 L CA -0.948 53.661 54.840 -0.385 0.000 0.801 47 L CB 0.323 42.065 42.059 -0.528 0.000 1.191 47 L HN 0.566 nan 8.230 nan 0.000 0.459 48 Y N 1.765 121.961 120.300 -0.174 0.000 2.597 48 Y HA -0.012 4.539 4.550 0.001 0.000 0.336 48 Y C -1.059 174.755 175.900 -0.144 0.000 1.216 48 Y CA -0.930 57.087 58.100 -0.137 0.000 1.463 48 Y CB -0.056 38.315 38.460 -0.149 0.000 1.303 48 Y HN 0.468 nan 8.280 nan 0.000 0.576 49 P HA -0.291 nan 4.420 nan 0.000 0.219 49 P C 0.149 177.425 177.300 -0.040 0.000 1.161 49 P CA 2.066 65.158 63.100 -0.013 0.000 0.909 49 P CB 0.300 32.002 31.700 0.002 0.000 0.793 50 E N -1.015 119.155 120.200 -0.050 0.000 2.465 50 E HA 0.067 4.418 4.350 0.002 0.000 0.191 50 E C 1.877 178.383 176.600 -0.157 0.000 1.053 50 E CA -0.314 56.029 56.400 -0.094 0.000 0.869 50 E CB -0.141 29.502 29.700 -0.095 0.000 0.977 50 E HN 0.018 nan 8.360 nan 0.000 0.483 51 V N 1.760 121.574 119.914 -0.166 0.000 2.252 51 V HA -0.250 3.871 4.120 0.002 0.000 0.249 51 V C -0.700 175.203 176.094 -0.318 0.000 1.056 51 V CA 2.188 64.330 62.300 -0.263 0.000 1.022 51 V CB -1.194 30.490 31.823 -0.232 0.000 0.641 51 V HN 0.250 nan 8.190 nan 0.000 0.445 52 P HA -0.158 nan 4.420 nan 0.000 0.215 52 P C 1.602 178.749 177.300 -0.254 0.000 1.153 52 P CA 1.480 64.448 63.100 -0.219 0.000 0.853 52 P CB -0.026 31.654 31.700 -0.033 0.000 0.788 53 E N -0.918 119.178 120.200 -0.174 0.000 2.150 53 E HA -0.096 4.255 4.350 0.002 0.000 0.193 53 E C 1.941 178.419 176.600 -0.203 0.000 0.985 53 E CA 0.744 57.057 56.400 -0.145 0.000 0.814 53 E CB -0.507 29.135 29.700 -0.096 0.000 0.752 53 E HN 0.041 nan 8.360 nan 0.000 0.466 54 V N 1.416 121.168 119.914 -0.271 0.000 2.295 54 V HA -0.250 3.871 4.120 0.002 0.000 0.246 54 V C 2.234 178.102 176.094 -0.377 0.000 1.049 54 V CA 1.494 63.610 62.300 -0.307 0.000 1.024 54 V CB -0.355 31.236 31.823 -0.387 0.000 0.648 54 V HN 0.280 nan 8.190 nan 0.000 0.447 55 L N 0.217 121.093 121.223 -0.578 0.000 2.093 55 L HA -0.053 4.288 4.340 0.002 0.000 0.208 55 L C 2.593 179.165 176.870 -0.497 0.000 1.085 55 L CA 1.621 56.017 54.840 -0.741 0.000 0.755 55 L CB -1.108 40.111 42.059 -1.399 0.000 0.904 55 L HN 0.476 nan 8.230 nan 0.000 0.435 56 G N -0.048 108.527 108.800 -0.376 0.000 2.422 56 G HA2 -0.267 3.694 3.960 0.002 0.000 0.218 56 G HA3 -0.267 3.694 3.960 0.002 0.000 0.218 56 G C 1.721 176.589 174.900 -0.053 0.000 1.140 56 G CA 0.523 45.587 45.100 -0.059 0.000 0.775 56 G HN 0.198 nan 8.290 nan 0.000 0.545 57 R N 0.515 120.956 120.500 -0.100 0.000 2.075 57 R HA 0.137 4.478 4.340 0.002 0.000 0.232 57 R C 2.374 178.646 176.300 -0.046 0.000 1.126 57 R CA 1.080 57.142 56.100 -0.063 0.000 0.963 57 R CB -0.870 29.384 30.300 -0.075 0.000 0.858 57 R HN 0.369 nan 8.270 nan 0.000 0.435 58 L N 0.171 121.353 121.223 -0.068 0.000 2.083 58 L HA -0.129 4.212 4.340 0.002 0.000 0.209 58 L C 2.740 179.599 176.870 -0.017 0.000 1.083 58 L CA 1.743 56.563 54.840 -0.034 0.000 0.752 58 L CB -0.434 41.608 42.059 -0.029 0.000 0.899 58 L HN 0.400 nan 8.230 nan 0.000 0.433 59 Q N -0.754 119.040 119.800 -0.010 0.000 2.079 59 Q HA -0.219 4.122 4.340 0.002 0.000 0.200 59 Q C 2.413 178.421 176.000 0.013 0.000 0.974 59 Q CA 1.739 57.555 55.803 0.021 0.000 0.840 59 Q CB 0.005 28.787 28.738 0.073 0.000 0.898 59 Q HN 0.351 nan 8.270 nan 0.000 0.430 60 S N -0.133 115.572 115.700 0.008 0.000 2.383 60 S HA -0.101 4.370 4.470 0.002 0.000 0.229 60 S C 1.685 176.287 174.600 0.004 0.000 1.030 60 S CA 0.955 59.158 58.200 0.006 0.000 1.002 60 S CB -0.134 63.066 63.200 0.001 0.000 0.829 60 S HN 0.465 nan 8.310 nan 0.000 0.467 61 L N 0.457 121.681 121.223 0.001 0.000 2.554 61 L HA 0.247 4.588 4.340 0.002 0.000 0.226 61 L C 1.638 178.510 176.870 0.003 0.000 1.137 61 L CA 0.436 55.278 54.840 0.003 0.000 0.863 61 L CB -0.414 41.646 42.059 0.002 0.000 0.985 61 L HN 0.557 nan 8.230 nan 0.000 0.451 62 G N 0.506 109.308 108.800 0.003 0.000 2.160 62 G HA2 -0.231 3.730 3.960 0.002 0.000 0.244 62 G HA3 -0.231 3.730 3.960 0.002 0.000 0.244 62 G C -0.003 174.896 174.900 -0.003 0.000 1.022 62 G CA 0.018 45.120 45.100 0.002 0.000 0.741 62 G HN 0.111 nan 8.290 nan 0.000 0.508 63 V N 1.444 121.354 119.914 -0.007 0.000 2.333 63 V HA 0.396 4.517 4.120 0.002 0.000 0.274 63 V C -1.406 174.683 176.094 -0.008 0.000 1.028 63 V CA -1.632 60.659 62.300 -0.016 0.000 0.851 63 V CB 1.528 33.334 31.823 -0.027 0.000 1.000 63 V HN 0.137 nan 8.190 nan 0.000 0.456 64 P HA 0.172 nan 4.420 nan 0.000 0.268 64 P C -0.699 176.605 177.300 0.007 0.000 1.208 64 P CA 0.117 63.218 63.100 0.001 0.000 0.777 64 P CB 0.676 32.378 31.700 0.004 0.000 0.875 65 V N 1.554 121.466 119.914 -0.003 0.000 2.735 65 V HA 0.806 4.927 4.120 0.002 0.000 0.310 65 V C 0.020 176.176 176.094 0.104 0.000 1.061 65 V CA -0.527 61.776 62.300 0.004 0.000 0.913 65 V CB 1.758 33.464 31.823 -0.195 0.000 1.005 65 V HN 0.737 nan 8.190 nan 0.000 0.428 66 A N 2.729 125.713 122.820 0.273 0.000 2.566 66 A HA 1.027 5.348 4.320 0.002 0.000 0.292 66 A C -0.719 177.199 177.584 0.557 0.000 1.112 66 A CA -0.290 51.992 52.037 0.409 0.000 0.707 66 A CB 1.944 21.026 19.000 0.137 0.000 1.302 66 A HN 1.494 nan 8.150 nan 0.000 0.409 67 A N -0.280 122.746 122.820 0.343 0.000 2.350 67 A HA 0.870 5.191 4.320 0.002 0.000 0.324 67 A C -0.235 177.375 177.584 0.043 0.000 1.118 67 A CA -0.037 52.093 52.037 0.155 0.000 0.783 67 A CB 1.289 20.165 19.000 -0.207 0.000 1.236 67 A HN 2.441 nan 8.150 nan 0.000 0.457 68 A N 1.386 124.248 122.820 0.070 0.000 2.569 68 A HA 0.672 4.993 4.320 0.002 0.000 0.282 68 A C -0.399 177.204 177.584 0.033 0.000 1.165 68 A CA 0.074 52.118 52.037 0.012 0.000 0.747 68 A CB 0.617 19.549 19.000 -0.114 0.000 1.215 68 A HN 1.579 nan 8.150 nan 0.000 0.431 69 S N 1.390 117.090 115.700 0.000 0.000 2.513 69 S HA 0.572 5.043 4.470 0.002 0.000 0.299 69 S C 0.490 175.109 174.600 0.033 0.000 1.087 69 S CA -0.621 57.590 58.200 0.019 0.000 1.012 69 S CB 1.337 64.571 63.200 0.057 0.000 1.044 69 S HN 0.648 nan 8.310 nan 0.000 0.485 70 R N 1.341 121.871 120.500 0.051 0.000 2.334 70 R HA 0.135 4.476 4.340 0.002 0.000 0.216 70 R C 0.606 176.988 176.300 0.136 0.000 0.905 70 R CA -0.028 56.140 56.100 0.113 0.000 1.064 70 R CB 0.160 30.497 30.300 0.061 0.000 1.046 70 R HN 0.644 nan 8.270 nan 0.000 0.508 71 T N -0.108 114.533 114.554 0.144 0.000 2.903 71 T HA -0.026 4.325 4.350 0.002 0.000 0.314 71 T C 1.434 176.230 174.700 0.160 0.000 1.078 71 T CA 0.149 62.346 62.100 0.161 0.000 1.114 71 T CB 0.943 69.943 68.868 0.221 0.000 0.987 71 T HN 0.313 nan 8.240 nan 0.000 0.548 72 S N 1.850 117.635 115.700 0.141 0.000 2.503 72 S HA 0.120 4.591 4.470 0.002 0.000 0.217 72 S C 0.879 175.560 174.600 0.135 0.000 0.999 72 S CA -0.124 58.153 58.200 0.129 0.000 0.914 72 S CB 0.026 63.283 63.200 0.096 0.000 0.782 72 S HN 0.705 nan 8.310 nan 0.000 0.520 73 E N 1.884 122.180 120.200 0.160 0.000 2.110 73 E HA 0.347 4.698 4.350 0.002 0.000 0.300 73 E C 0.600 177.313 176.600 0.190 0.000 1.278 73 E CA -0.389 56.114 56.400 0.172 0.000 1.365 73 E CB -1.145 28.682 29.700 0.211 0.000 1.283 73 E HN 0.552 nan 8.360 nan 0.000 0.490 74 I N 1.458 122.125 120.570 0.162 0.000 2.179 74 I HA -0.330 3.841 4.170 0.002 0.000 0.242 74 I C 2.421 178.630 176.117 0.153 0.000 1.088 74 I CA 1.039 62.435 61.300 0.160 0.000 1.357 74 I CB -0.384 37.704 38.000 0.147 0.000 1.051 74 I HN 0.468 nan 8.210 nan 0.000 0.409 75 Q N 1.500 121.379 119.800 0.133 0.000 2.084 75 Q HA -0.130 4.211 4.340 0.002 0.000 0.202 75 Q C 2.174 178.274 176.000 0.168 0.000 0.978 75 Q CA 2.060 57.937 55.803 0.122 0.000 0.844 75 Q CB -1.236 27.552 28.738 0.084 0.000 0.898 75 Q HN 0.484 nan 8.270 nan 0.000 0.426 76 G N 1.334 110.264 108.800 0.217 0.000 2.404 76 G HA2 -0.121 3.840 3.960 0.002 0.000 0.215 76 G HA3 -0.121 3.840 3.960 0.002 0.000 0.215 76 G C 1.698 176.784 174.900 0.310 0.000 1.174 76 G CA 1.587 46.927 45.100 0.400 0.000 0.780 76 G HN 0.571 nan 8.290 nan 0.000 0.537 77 A N 1.289 124.263 122.820 0.257 0.000 1.883 77 A HA -0.139 4.182 4.320 0.002 0.000 0.217 77 A C 2.278 180.002 177.584 0.233 0.000 1.186 77 A CA 1.886 54.091 52.037 0.279 0.000 0.624 77 A CB -0.536 18.663 19.000 0.332 0.000 0.822 77 A HN 0.372 nan 8.150 nan 0.000 0.444 78 N N -0.726 118.081 118.700 0.178 0.000 2.188 78 N HA -0.178 4.563 4.740 0.002 0.000 0.184 78 N C 1.983 177.568 175.510 0.126 0.000 1.018 78 N CA 1.521 54.651 53.050 0.133 0.000 0.858 78 N CB -0.294 38.258 38.487 0.109 0.000 0.989 78 N HN 0.789 nan 8.380 nan 0.000 0.426 79 Q N 0.874 120.759 119.800 0.142 0.000 2.124 79 Q HA -0.041 4.300 4.340 0.002 0.000 0.202 79 Q C 2.161 178.202 176.000 0.069 0.000 0.977 79 Q CA 0.849 56.731 55.803 0.131 0.000 0.850 79 Q CB 0.030 28.898 28.738 0.218 0.000 0.901 79 Q HN 0.321 nan 8.270 nan 0.000 0.429 80 L N 0.257 121.483 121.223 0.004 0.000 2.046 80 L HA -0.208 4.133 4.340 0.002 0.000 0.208 80 L C 2.417 179.403 176.870 0.194 0.000 1.077 80 L CA 0.892 55.679 54.840 -0.088 0.000 0.747 80 L CB -0.402 41.418 42.059 -0.399 0.000 0.896 80 L HN 0.330 nan 8.230 nan 0.000 0.432 81 L N -0.622 120.748 121.223 0.246 0.000 2.079 81 L HA -0.226 4.115 4.340 0.002 0.000 0.210 81 L C 2.558 179.553 176.870 0.208 0.000 1.081 81 L CA 1.008 56.007 54.840 0.266 0.000 0.752 81 L CB -0.353 41.791 42.059 0.142 0.000 0.896 81 L HN 0.246 nan 8.230 nan 0.000 0.433 82 E N 0.120 120.398 120.200 0.130 0.000 2.028 82 E HA -0.107 4.244 4.350 0.002 0.000 0.190 82 E C 2.260 178.891 176.600 0.052 0.000 0.984 82 E CA 0.925 57.379 56.400 0.088 0.000 0.800 82 E CB -0.326 29.413 29.700 0.064 0.000 0.758 82 E HN 0.306 nan 8.360 nan 0.000 0.448 83 L N -0.526 120.683 121.223 -0.024 0.000 2.079 83 L HA -0.141 4.200 4.340 0.002 0.000 0.210 83 L C 1.718 178.476 176.870 -0.186 0.000 1.081 83 L CA 1.067 55.811 54.840 -0.160 0.000 0.752 83 L CB -0.325 41.536 42.059 -0.330 0.000 0.896 83 L HN 0.125 nan 8.230 nan 0.000 0.433 84 F N -0.531 119.446 119.950 0.046 0.000 2.773 84 F HA -0.003 4.525 4.527 0.001 0.000 0.304 84 F C 0.704 176.564 175.800 0.099 0.000 1.129 84 F CA -0.083 57.958 58.000 0.068 0.000 1.378 84 F CB -0.119 38.938 39.000 0.095 0.000 1.095 84 F HN 0.083 nan 8.300 nan 0.000 0.565 85 D N 0.931 121.465 120.400 0.222 0.000 2.697 85 D HA -0.221 4.420 4.640 0.002 0.000 0.238 85 D C 0.410 176.838 176.300 0.213 0.000 1.152 85 D CA 0.541 54.636 54.000 0.159 0.000 0.666 85 D CB -1.052 39.812 40.800 0.107 0.000 1.037 85 D HN 0.362 nan 8.370 nan 0.000 0.423 86 L N -1.009 120.399 121.223 0.307 0.000 2.638 86 L HA 0.326 4.667 4.340 0.002 0.000 0.232 86 L C 2.655 179.809 176.870 0.473 0.000 1.099 86 L CA 0.334 55.469 54.840 0.493 0.000 0.883 86 L CB 0.023 42.398 42.059 0.527 0.000 1.136 86 L HN 0.296 nan 8.230 nan 0.000 0.492 87 G N 1.821 110.791 108.800 0.282 0.000 2.475 87 G HA2 -0.291 3.670 3.960 0.002 0.000 0.220 87 G HA3 -0.291 3.670 3.960 0.002 0.000 0.220 87 G C 1.552 176.567 174.900 0.192 0.000 1.125 87 G CA 0.982 46.233 45.100 0.251 0.000 0.755 87 G HN 0.537 nan 8.290 nan 0.000 0.565 88 K N -0.608 119.798 120.400 0.010 0.000 2.442 88 K HA -0.029 4.292 4.320 0.002 0.000 0.198 88 K C 1.585 178.077 176.600 -0.181 0.000 1.042 88 K CA 0.937 57.139 56.287 -0.141 0.000 0.958 88 K CB -0.338 31.977 32.500 -0.308 0.000 0.766 88 K HN 0.482 nan 8.250 nan 0.000 0.474 89 Y N 0.006 120.338 120.300 0.054 0.000 2.503 89 Y HA 0.202 4.753 4.550 0.002 0.000 0.278 89 Y C 0.254 175.960 175.900 -0.323 0.000 1.111 89 Y CA -0.656 57.341 58.100 -0.171 0.000 1.270 89 Y CB 0.398 38.653 38.460 -0.342 0.000 1.063 89 Y HN -0.127 nan 8.280 nan 0.000 0.548 90 F N 0.710 120.762 119.950 0.170 0.000 2.420 90 F HA 0.265 4.793 4.527 0.001 0.000 0.342 90 F C 1.010 176.858 175.800 0.081 0.000 1.113 90 F CA -1.388 56.687 58.000 0.126 0.000 1.059 90 F CB 0.962 40.034 39.000 0.120 0.000 1.128 90 F HN -0.137 nan 8.300 nan 0.000 0.475 91 I N -1.285 119.407 120.570 0.203 0.000 3.783 91 I HA 0.262 4.433 4.170 0.002 0.000 0.310 91 I C -0.180 176.012 176.117 0.125 0.000 1.274 91 I CA 0.442 61.817 61.300 0.125 0.000 1.294 91 I CB 0.074 38.115 38.000 0.068 0.000 1.051 91 I HN 0.368 nan 8.210 nan 0.000 0.435 92 Q N 1.901 121.805 119.800 0.174 0.000 2.391 92 Q HA 0.568 4.909 4.340 0.002 0.000 0.279 92 Q C -1.298 174.788 176.000 0.143 0.000 1.028 92 Q CA -0.423 55.455 55.803 0.126 0.000 0.836 92 Q CB 3.042 31.826 28.738 0.078 0.000 1.414 92 Q HN 0.349 nan 8.270 nan 0.000 0.397 93 R N 1.156 121.706 120.500 0.084 0.000 2.515 93 R HA 0.409 4.750 4.340 0.002 0.000 0.291 93 R C -0.865 175.453 176.300 0.030 0.000 1.046 93 R CA -0.685 55.436 56.100 0.034 0.000 0.914 93 R CB 1.867 32.170 30.300 0.005 0.000 1.191 93 R HN 0.311 nan 8.270 nan 0.000 0.435 94 E N 4.372 124.556 120.200 -0.025 0.000 2.183 94 E HA 0.334 4.685 4.350 0.002 0.000 0.250 94 E C -0.556 175.865 176.600 -0.297 0.000 0.901 94 E CA -0.297 56.019 56.400 -0.141 0.000 0.741 94 E CB 1.552 31.177 29.700 -0.125 0.000 1.182 94 E HN 0.512 nan 8.360 nan 0.000 0.425 95 I N 4.803 125.201 120.570 -0.286 0.000 2.466 95 I HA 0.350 4.521 4.170 0.002 0.000 0.279 95 I C -1.181 174.905 176.117 -0.052 0.000 1.033 95 I CA -0.958 60.251 61.300 -0.151 0.000 1.123 95 I CB 0.347 38.364 38.000 0.029 0.000 1.237 95 I HN 0.312 nan 8.210 nan 0.000 0.460 96 Y N 3.857 124.260 120.300 0.171 0.000 2.717 96 Y HA 0.528 5.079 4.550 0.002 0.000 0.345 96 Y C -3.336 172.682 175.900 0.197 0.000 1.187 96 Y CA -2.951 55.218 58.100 0.116 0.000 1.128 96 Y CB 0.208 38.672 38.460 0.007 0.000 1.360 96 Y HN 0.155 nan 8.280 nan 0.000 0.467 97 P HA 0.512 nan 4.420 nan 0.000 0.271 97 P C 0.144 177.653 177.300 0.348 0.000 1.233 97 P CA 1.452 64.717 63.100 0.276 0.000 0.789 97 P CB 0.818 32.622 31.700 0.173 0.000 0.951 98 G N -0.488 108.477 108.800 0.274 0.000 2.392 98 G HA2 0.051 4.012 3.960 0.002 0.000 0.677 98 G HA3 0.051 4.012 3.960 0.002 0.000 0.677 98 G C -0.569 174.496 174.900 0.276 0.000 1.334 98 G CA -0.556 44.703 45.100 0.266 0.000 0.961 98 G HN 0.523 nan 8.290 nan 0.000 0.616 99 S N -0.575 115.242 115.700 0.195 0.000 2.537 99 S HA 0.203 4.674 4.470 0.002 0.000 0.286 99 S C 1.558 176.285 174.600 0.213 0.000 1.299 99 S CA 0.634 58.916 58.200 0.137 0.000 1.067 99 S CB 0.419 63.671 63.200 0.087 0.000 0.864 99 S HN 0.584 nan 8.310 nan 0.000 0.494 100 K N 3.614 124.053 120.400 0.065 0.000 2.574 100 K HA -0.010 4.311 4.320 0.002 0.000 0.193 100 K C 1.553 178.271 176.600 0.196 0.000 1.035 100 K CA 0.357 56.649 56.287 0.009 0.000 0.982 100 K CB -0.122 32.280 32.500 -0.163 0.000 0.795 100 K HN 0.490 nan 8.250 nan 0.000 0.491 101 V N 0.913 120.897 119.914 0.117 0.000 2.515 101 V HA -0.217 3.904 4.120 0.002 0.000 0.250 101 V C 2.009 178.221 176.094 0.197 0.000 1.058 101 V CA 1.847 64.182 62.300 0.060 0.000 1.064 101 V CB -0.352 31.459 31.823 -0.020 0.000 0.675 101 V HN 0.377 nan 8.190 nan 0.000 0.461 102 T N -0.885 113.832 114.554 0.273 0.000 2.708 102 T HA -0.195 4.156 4.350 0.002 0.000 0.266 102 T C 1.762 176.654 174.700 0.319 0.000 1.037 102 T CA 1.927 64.185 62.100 0.262 0.000 1.146 102 T CB -0.308 68.699 68.868 0.231 0.000 0.865 102 T HN 0.607 nan 8.240 nan 0.000 0.435 103 H N 0.356 119.566 119.070 0.235 0.000 2.319 103 H HA 0.017 4.574 4.556 0.002 0.000 0.299 103 H C 1.915 177.277 175.328 0.056 0.000 1.092 103 H CA 1.293 57.417 56.048 0.128 0.000 1.302 103 H CB -0.784 28.950 29.762 -0.047 0.000 1.373 103 H HN 0.316 nan 8.280 nan 0.000 0.497 104 F N 1.093 121.147 119.950 0.173 0.000 2.186 104 F HA -0.092 4.436 4.527 0.001 0.000 0.299 104 F C 2.282 178.315 175.800 0.388 0.000 1.090 104 F CA 1.166 59.273 58.000 0.179 0.000 1.307 104 F CB -0.196 38.807 39.000 0.006 0.000 1.019 104 F HN 0.240 nan 8.300 nan 0.000 0.489 105 E N -0.246 120.238 120.200 0.474 0.000 2.110 105 E HA -0.186 4.165 4.350 0.002 0.000 0.193 105 E C 2.277 179.094 176.600 0.360 0.000 0.988 105 E CA 0.878 57.572 56.400 0.489 0.000 0.804 105 E CB -0.169 29.720 29.700 0.315 0.000 0.745 105 E HN 0.421 nan 8.360 nan 0.000 0.458 106 R N 0.404 121.060 120.500 0.259 0.000 2.090 106 R HA -0.038 4.303 4.340 0.002 0.000 0.228 106 R C 2.454 178.861 176.300 0.179 0.000 1.110 106 R CA 0.735 56.958 56.100 0.204 0.000 0.973 106 R CB -0.208 30.194 30.300 0.170 0.000 0.869 106 R HN 0.181 nan 8.270 nan 0.000 0.440 107 L N -0.611 120.690 121.223 0.131 0.000 2.093 107 L HA -0.175 4.166 4.340 0.002 0.000 0.208 107 L C 2.540 179.457 176.870 0.078 0.000 1.085 107 L CA 1.290 56.158 54.840 0.047 0.000 0.755 107 L CB -0.528 41.469 42.059 -0.103 0.000 0.904 107 L HN 0.243 nan 8.230 nan 0.000 0.435 108 H N -0.658 118.450 119.070 0.062 0.000 2.353 108 H HA -0.248 4.309 4.556 0.002 0.000 0.300 108 H C 2.330 177.639 175.328 -0.031 0.000 1.090 108 H CA 2.254 58.246 56.048 -0.092 0.000 1.327 108 H CB -0.069 29.495 29.762 -0.331 0.000 1.383 108 H HN 0.342 nan 8.280 nan 0.000 0.508 109 H N 0.399 119.387 119.070 -0.137 0.000 2.321 109 H HA -0.026 4.531 4.556 0.002 0.000 0.300 109 H C 1.970 177.215 175.328 -0.138 0.000 1.087 109 H CA 2.141 58.089 56.048 -0.165 0.000 1.319 109 H CB 0.076 29.823 29.762 -0.024 0.000 1.379 109 H HN 0.334 nan 8.280 nan 0.000 0.501 110 K N -0.958 119.335 120.400 -0.179 0.000 2.155 110 K HA -0.052 4.269 4.320 0.002 0.000 0.203 110 K C 1.960 178.454 176.600 -0.176 0.000 1.052 110 K CA 1.577 57.741 56.287 -0.205 0.000 0.948 110 K CB 0.171 32.646 32.500 -0.040 0.000 0.728 110 K HN 0.554 nan 8.250 nan 0.000 0.448 111 T N -3.905 110.561 114.554 -0.147 0.000 3.015 111 T HA 0.195 4.546 4.350 0.002 0.000 0.250 111 T C 1.559 176.167 174.700 -0.153 0.000 1.057 111 T CA 0.482 62.513 62.100 -0.115 0.000 1.066 111 T CB 0.579 69.412 68.868 -0.059 0.000 0.959 111 T HN 0.288 nan 8.240 nan 0.000 0.488 112 G N 1.190 109.833 108.800 -0.261 0.000 2.184 112 G HA2 -0.254 3.707 3.960 0.002 0.000 0.264 112 G HA3 -0.254 3.707 3.960 0.002 0.000 0.264 112 G C 0.147 174.940 174.900 -0.178 0.000 0.975 112 G CA 0.153 45.072 45.100 -0.302 0.000 0.642 112 G HN 0.750 nan 8.290 nan 0.000 0.536 113 V N 2.292 122.155 119.914 -0.085 0.000 2.572 113 V HA 0.333 4.454 4.120 0.002 0.000 0.291 113 V C -1.274 174.877 176.094 0.096 0.000 1.039 113 V CA -0.942 61.366 62.300 0.014 0.000 1.055 113 V CB 1.193 33.033 31.823 0.028 0.000 0.969 113 V HN 0.126 nan 8.190 nan 0.000 0.482 114 P HA 0.180 nan 4.420 nan 0.000 0.271 114 P C 0.548 177.839 177.300 -0.015 0.000 1.216 114 P CA -0.047 63.044 63.100 -0.015 0.000 0.776 114 P CB 0.391 32.113 31.700 0.037 0.000 0.881 115 F N 0.768 120.730 119.950 0.021 0.000 2.120 115 F HA -0.279 4.249 4.527 0.002 0.000 0.300 115 F C 2.523 178.371 175.800 0.081 0.000 1.095 115 F CA 1.838 59.863 58.000 0.042 0.000 1.249 115 F CB -0.855 38.116 39.000 -0.049 0.000 0.995 115 F HN 0.319 nan 8.300 nan 0.000 0.480 116 S N -0.729 115.114 115.700 0.239 0.000 2.419 116 S HA -0.200 4.271 4.470 0.002 0.000 0.235 116 S C 1.463 176.227 174.600 0.274 0.000 1.019 116 S CA 0.942 59.251 58.200 0.181 0.000 0.982 116 S CB -0.351 62.908 63.200 0.098 0.000 0.789 116 S HN 0.380 nan 8.310 nan 0.000 0.490 117 Q N 0.462 120.433 119.800 0.285 0.000 2.222 117 Q HA 0.409 4.750 4.340 0.002 0.000 0.206 117 Q C -0.213 175.935 176.000 0.247 0.000 0.877 117 Q CA 0.184 56.216 55.803 0.381 0.000 0.958 117 Q CB -0.028 28.844 28.738 0.223 0.000 1.075 117 Q HN 0.664 nan 8.270 nan 0.000 0.483 118 M N 0.290 120.057 119.600 0.279 0.000 2.404 118 M HA 0.409 4.890 4.480 0.002 0.000 0.338 118 M C -0.527 175.854 176.300 0.135 0.000 1.150 118 M CA -0.751 54.645 55.300 0.160 0.000 1.016 118 M CB 2.608 35.385 32.600 0.295 0.000 1.672 118 M HN -0.217 nan 8.290 nan 0.000 0.448 119 V N 3.689 123.581 119.914 -0.037 0.000 2.715 119 V HA 0.699 4.820 4.120 0.002 0.000 0.310 119 V C -1.935 174.170 176.094 0.018 0.000 1.054 119 V CA -0.432 61.826 62.300 -0.070 0.000 0.928 119 V CB 2.033 33.701 31.823 -0.258 0.000 1.007 119 V HN 0.693 nan 8.190 nan 0.000 0.437 120 F N 6.759 126.533 119.950 -0.294 0.000 2.557 120 F HA 0.722 5.251 4.527 0.002 0.000 0.316 120 F C -1.664 173.899 175.800 -0.395 0.000 1.141 120 F CA -1.741 56.144 58.000 -0.191 0.000 0.922 120 F CB 1.698 40.689 39.000 -0.015 0.000 1.194 120 F HN 0.391 nan 8.300 nan 0.000 0.443 121 F N 5.142 124.804 119.950 -0.479 0.000 2.426 121 F HA 0.463 4.990 4.527 0.001 0.000 0.348 121 F C -0.092 175.329 175.800 -0.632 0.000 1.124 121 F CA -0.561 57.157 58.000 -0.471 0.000 1.008 121 F CB 1.257 40.133 39.000 -0.207 0.000 1.139 121 F HN 0.402 nan 8.300 nan 0.000 0.452 122 D N 1.696 121.826 120.400 -0.451 0.000 2.753 122 D HA 0.084 4.725 4.640 0.002 0.000 0.224 122 D C -0.489 175.806 176.300 -0.008 0.000 1.213 122 D CA -0.254 53.549 54.000 -0.328 0.000 0.833 122 D CB 2.543 42.955 40.800 -0.646 0.000 1.607 122 D HN 0.650 nan 8.370 nan 0.000 0.463 123 D N 1.122 121.578 120.400 0.092 0.000 2.349 123 D HA 0.011 4.652 4.640 0.002 0.000 0.215 123 D C -0.428 176.015 176.300 0.238 0.000 1.016 123 D CA 0.509 54.636 54.000 0.212 0.000 0.870 123 D CB 0.472 41.392 40.800 0.200 0.000 0.917 123 D HN 0.227 nan 8.370 nan 0.000 0.524 124 E N -0.049 120.189 120.200 0.063 0.000 2.134 124 E HA 0.172 4.523 4.350 0.002 0.000 0.278 124 E C 0.239 176.662 176.600 -0.295 0.000 0.959 124 E CA -0.373 56.000 56.400 -0.046 0.000 0.783 124 E CB 1.339 31.054 29.700 0.024 0.000 1.095 124 E HN 0.168 nan 8.360 nan 0.000 0.399 125 N N 1.867 120.303 118.700 -0.440 0.000 2.137 125 N HA -0.209 4.532 4.740 0.002 0.000 0.190 125 N C 1.575 176.945 175.510 -0.233 0.000 1.017 125 N CA 1.042 53.801 53.050 -0.485 0.000 0.859 125 N CB 0.019 38.325 38.487 -0.301 0.000 1.002 125 N HN 0.218 nan 8.380 nan 0.000 0.428 126 R N 0.826 121.245 120.500 -0.136 0.000 2.115 126 R HA 0.120 4.461 4.340 0.002 0.000 0.230 126 R C 1.256 177.523 176.300 -0.056 0.000 1.111 126 R CA 0.975 57.029 56.100 -0.078 0.000 0.976 126 R CB -0.262 30.010 30.300 -0.046 0.000 0.870 126 R HN 0.274 nan 8.270 nan 0.000 0.445 127 N N 0.102 118.780 118.700 -0.037 0.000 2.216 127 N HA -0.087 4.654 4.740 0.002 0.000 0.183 127 N C 1.489 177.040 175.510 0.068 0.000 1.017 127 N CA 0.992 54.071 53.050 0.048 0.000 0.861 127 N CB -0.082 38.486 38.487 0.135 0.000 0.986 127 N HN 0.153 nan 8.380 nan 0.000 0.428 128 I N 1.381 121.924 120.570 -0.045 0.000 2.226 128 I HA -0.178 3.993 4.170 0.002 0.000 0.245 128 I C 2.182 178.257 176.117 -0.069 0.000 1.100 128 I CA 0.805 62.062 61.300 -0.070 0.000 1.374 128 I CB -0.790 37.103 38.000 -0.178 0.000 1.057 128 I HN 0.073 nan 8.210 nan 0.000 0.413 129 I N 0.582 121.100 120.570 -0.087 0.000 2.133 129 I HA -0.293 3.878 4.170 0.002 0.000 0.238 129 I C 2.280 178.342 176.117 -0.091 0.000 1.074 129 I CA 1.381 62.631 61.300 -0.083 0.000 1.342 129 I CB -0.439 37.516 38.000 -0.076 0.000 1.053 129 I HN 0.174 nan 8.210 nan 0.000 0.404 130 D N 0.675 121.024 120.400 -0.084 0.000 2.106 130 D HA -0.162 4.479 4.640 0.002 0.000 0.191 130 D C 2.276 178.467 176.300 -0.182 0.000 0.997 130 D CA 1.382 55.319 54.000 -0.106 0.000 0.834 130 D CB -0.429 40.326 40.800 -0.076 0.000 0.956 130 D HN 0.146 nan 8.370 nan 0.000 0.448 131 V N 0.958 120.731 119.914 -0.235 0.000 2.626 131 V HA -0.109 4.012 4.120 0.002 0.000 0.252 131 V C 2.502 178.370 176.094 -0.377 0.000 1.067 131 V CA 1.707 63.723 62.300 -0.473 0.000 1.081 131 V CB -0.887 30.456 31.823 -0.800 0.000 0.686 131 V HN 0.233 nan 8.190 nan 0.000 0.468 132 G N 0.199 108.870 108.800 -0.214 0.000 2.432 132 G HA2 -0.229 3.732 3.960 0.002 0.000 0.219 132 G HA3 -0.229 3.732 3.960 0.002 0.000 0.219 132 G C 1.671 176.471 174.900 -0.166 0.000 1.135 132 G CA 0.362 45.366 45.100 -0.161 0.000 0.767 132 G HN 0.448 nan 8.290 nan 0.000 0.550 133 R N -0.259 120.135 120.500 -0.176 0.000 2.293 133 R HA 0.091 4.432 4.340 0.002 0.000 0.219 133 R C 2.041 178.220 176.300 -0.201 0.000 1.091 133 R CA 0.423 56.428 56.100 -0.158 0.000 1.004 133 R CB -0.255 29.961 30.300 -0.140 0.000 0.865 133 R HN 0.383 nan 8.270 nan 0.000 0.469 134 L N -1.131 119.909 121.223 -0.305 0.000 2.509 134 L HA 0.160 4.501 4.340 0.002 0.000 0.222 134 L C 1.356 178.099 176.870 -0.210 0.000 1.123 134 L CA 0.582 55.165 54.840 -0.428 0.000 0.856 134 L CB 0.220 41.741 42.059 -0.897 0.000 0.985 134 L HN 0.426 nan 8.230 nan 0.000 0.456 135 G N -0.258 108.461 108.800 -0.135 0.000 2.179 135 G HA2 -0.229 3.732 3.960 0.002 0.000 0.220 135 G HA3 -0.229 3.732 3.960 0.002 0.000 0.220 135 G C 0.275 175.182 174.900 0.012 0.000 0.990 135 G CA -0.087 44.992 45.100 -0.034 0.000 0.646 135 G HN 0.042 nan 8.290 nan 0.000 0.517 136 V N 1.758 121.654 119.914 -0.029 0.000 2.740 136 V HA 0.393 4.513 4.120 0.002 0.000 0.303 136 V C 1.188 177.299 176.094 0.029 0.000 1.054 136 V CA 0.796 63.118 62.300 0.036 0.000 1.106 136 V CB 1.377 33.132 31.823 -0.115 0.000 0.957 136 V HN 0.298 nan 8.190 nan 0.000 0.486 137 T N 4.448 119.076 114.554 0.122 0.000 2.727 137 T HA 0.190 4.541 4.350 0.002 0.000 0.295 137 T C -0.112 174.590 174.700 0.003 0.000 0.915 137 T CA -0.127 62.020 62.100 0.078 0.000 1.066 137 T CB -0.241 68.758 68.868 0.220 0.000 0.891 137 T HN 0.770 nan 8.240 nan 0.000 0.516 138 C N 5.782 125.056 119.300 -0.043 0.000 2.273 138 C HA 0.512 4.973 4.460 0.002 0.000 0.328 138 C C 0.272 175.151 174.990 -0.185 0.000 1.275 138 C CA -1.202 57.767 59.018 -0.083 0.000 1.704 138 C CB -0.565 27.170 27.740 -0.009 0.000 2.326 138 C HN 0.659 nan 8.230 nan 0.000 0.517 139 I N 3.517 123.877 120.570 -0.351 0.000 2.328 139 I HA 0.229 4.400 4.170 0.002 0.000 0.287 139 I C 0.506 176.524 176.117 -0.165 0.000 1.012 139 I CA 0.096 61.212 61.300 -0.307 0.000 1.195 139 I CB 0.105 37.753 38.000 -0.587 0.000 1.350 139 I HN 0.768 nan 8.210 nan 0.000 0.464 140 H N 7.525 126.492 119.070 -0.172 0.000 2.690 140 H HA 0.463 5.020 4.556 0.002 0.000 0.314 140 H C -0.413 174.871 175.328 -0.073 0.000 1.069 140 H CA -0.509 55.461 56.048 -0.130 0.000 1.436 140 H CB 1.185 30.890 29.762 -0.095 0.000 1.462 140 H HN 0.623 nan 8.280 nan 0.000 0.511 141 I N 2.037 122.539 120.570 -0.114 0.000 2.707 141 I HA 0.393 4.564 4.170 0.002 0.000 0.309 141 I C 0.258 176.176 176.117 -0.333 0.000 1.001 141 I CA -1.083 60.106 61.300 -0.184 0.000 1.129 141 I CB 2.461 40.431 38.000 -0.049 0.000 1.308 141 I HN 0.610 nan 8.210 nan 0.000 0.466 142 R N 0.759 121.103 120.500 -0.260 0.000 2.287 142 R HA 0.207 4.548 4.340 0.002 0.000 0.197 142 R C -0.351 175.872 176.300 -0.129 0.000 0.900 142 R CA 0.083 56.051 56.100 -0.220 0.000 1.052 142 R CB 0.483 30.664 30.300 -0.198 0.000 1.117 142 R HN 0.693 nan 8.270 nan 0.000 0.568 143 D N 0.533 120.847 120.400 -0.144 0.000 2.819 143 D HA 0.216 4.857 4.640 0.002 0.000 0.326 143 D C 0.212 176.261 176.300 -0.419 0.000 1.408 143 D CA 0.266 54.195 54.000 -0.119 0.000 0.811 143 D CB 1.148 41.909 40.800 -0.065 0.000 1.148 143 D HN 0.309 nan 8.370 nan 0.000 0.457 144 G N 1.424 109.880 108.800 -0.572 0.000 2.828 144 G HA2 -0.235 3.726 3.960 0.002 0.000 0.463 144 G HA3 -0.235 3.726 3.960 0.002 0.000 0.463 144 G C -0.086 174.352 174.900 -0.770 0.000 1.394 144 G CA -0.840 43.530 45.100 -1.216 0.000 0.862 144 G HN 0.037 nan 8.290 nan 0.000 0.540 145 M N 0.741 119.929 119.600 -0.687 0.000 2.241 145 M HA 0.624 5.105 4.480 0.002 0.000 0.335 145 M C 0.930 177.020 176.300 -0.349 0.000 1.122 145 M CA 0.126 55.171 55.300 -0.425 0.000 1.164 145 M CB 0.726 33.074 32.600 -0.419 0.000 1.459 145 M HN 1.707 nan 8.290 nan 0.000 0.461 146 S N 1.369 116.913 115.700 -0.260 0.000 2.615 146 S HA 0.527 4.998 4.470 0.002 0.000 0.269 146 S C 0.486 174.991 174.600 -0.157 0.000 1.161 146 S CA -0.961 57.131 58.200 -0.179 0.000 0.817 146 S CB 0.890 64.009 63.200 -0.135 0.000 1.131 146 S HN 0.621 nan 8.310 nan 0.000 0.467 147 L N 1.077 122.229 121.223 -0.118 0.000 2.042 147 L HA -0.124 4.217 4.340 0.002 0.000 0.210 147 L C 3.039 179.870 176.870 -0.064 0.000 1.076 147 L CA 1.878 56.661 54.840 -0.094 0.000 0.749 147 L CB -0.470 41.547 42.059 -0.071 0.000 0.893 147 L HN 0.870 nan 8.230 nan 0.000 0.432 148 Q N -0.266 119.501 119.800 -0.055 0.000 2.050 148 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 148 Q C 2.096 178.087 176.000 -0.015 0.000 0.980 148 Q CA 2.290 58.074 55.803 -0.030 0.000 0.840 148 Q CB -0.041 28.678 28.738 -0.031 0.000 0.898 148 Q HN 0.430 nan 8.270 nan 0.000 0.424 149 T N 1.942 116.474 114.554 -0.037 0.000 2.720 149 T HA -0.178 4.173 4.350 0.002 0.000 0.268 149 T C 1.763 176.510 174.700 0.078 0.000 1.037 149 T CA 1.304 63.406 62.100 0.003 0.000 1.144 149 T CB -0.320 68.512 68.868 -0.061 0.000 0.864 149 T HN 0.239 nan 8.240 nan 0.000 0.444 150 L N 1.131 122.333 121.223 -0.033 0.000 1.994 150 L HA -0.091 4.250 4.340 0.002 0.000 0.208 150 L C 2.514 179.459 176.870 0.126 0.000 1.071 150 L CA 1.972 56.806 54.840 -0.010 0.000 0.745 150 L CB -1.357 40.638 42.059 -0.106 0.000 0.892 150 L HN 0.166 nan 8.230 nan 0.000 0.431 151 T N -0.666 113.923 114.554 0.059 0.000 2.720 151 T HA -0.250 4.101 4.350 0.002 0.000 0.268 151 T C 1.854 176.607 174.700 0.088 0.000 1.037 151 T CA 1.884 64.022 62.100 0.064 0.000 1.144 151 T CB -0.239 68.647 68.868 0.029 0.000 0.864 151 T HN 0.473 nan 8.240 nan 0.000 0.444 152 Q N 0.031 119.883 119.800 0.087 0.000 2.084 152 Q HA -0.039 4.302 4.340 0.002 0.000 0.202 152 Q C 2.752 178.815 176.000 0.106 0.000 0.978 152 Q CA 1.345 57.195 55.803 0.079 0.000 0.844 152 Q CB -0.427 28.346 28.738 0.058 0.000 0.898 152 Q HN 0.613 nan 8.270 nan 0.000 0.426 153 G N 0.661 109.579 108.800 0.196 0.000 2.402 153 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 153 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 153 G C 1.364 176.345 174.900 0.134 0.000 1.162 153 G CA 0.422 45.606 45.100 0.140 0.000 0.777 153 G HN 0.184 nan 8.290 nan 0.000 0.539 154 L N -0.023 121.318 121.223 0.197 0.000 2.141 154 L HA -0.011 4.330 4.340 0.002 0.000 0.209 154 L C 2.819 179.796 176.870 0.179 0.000 1.094 154 L CA 0.960 55.903 54.840 0.172 0.000 0.763 154 L CB -0.342 41.797 42.059 0.133 0.000 0.908 154 L HN 0.294 nan 8.230 nan 0.000 0.437 155 E N -0.336 119.938 120.200 0.123 0.000 2.047 155 E HA -0.158 4.193 4.350 0.002 0.000 0.191 155 E C 2.119 178.765 176.600 0.076 0.000 0.987 155 E CA 1.657 58.110 56.400 0.089 0.000 0.799 155 E CB -0.059 29.674 29.700 0.056 0.000 0.752 155 E HN 0.399 nan 8.360 nan 0.000 0.449 156 T N 1.176 115.770 114.554 0.067 0.000 2.699 156 T HA -0.202 4.149 4.350 0.002 0.000 0.268 156 T C 1.495 176.220 174.700 0.041 0.000 1.036 156 T CA 1.253 63.372 62.100 0.032 0.000 1.147 156 T CB -0.387 68.486 68.868 0.008 0.000 0.862 156 T HN 0.176 nan 8.240 nan 0.000 0.446 157 F N 2.129 122.058 119.950 -0.036 0.000 2.102 157 F HA 0.011 4.539 4.527 0.001 0.000 0.298 157 F C 2.444 178.237 175.800 -0.011 0.000 1.105 157 F CA 1.028 59.010 58.000 -0.029 0.000 1.239 157 F CB -0.732 38.257 39.000 -0.020 0.000 0.991 157 F HN 0.140 nan 8.300 nan 0.000 0.474 158 A N 0.705 123.567 122.820 0.070 0.000 1.865 158 A HA -0.245 4.076 4.320 0.002 0.000 0.217 158 A C 2.238 179.751 177.584 -0.119 0.000 1.191 158 A CA 2.184 54.208 52.037 -0.021 0.000 0.623 158 A CB -0.819 18.230 19.000 0.082 0.000 0.826 158 A HN 0.495 nan 8.150 nan 0.000 0.444 159 K N -0.266 120.090 120.400 -0.073 0.000 2.020 159 K HA -0.137 4.184 4.320 0.002 0.000 0.212 159 K C 2.295 178.821 176.600 -0.124 0.000 1.050 159 K CA 1.375 57.617 56.287 -0.075 0.000 0.929 159 K CB -0.476 31.996 32.500 -0.047 0.000 0.714 159 K HN 0.432 nan 8.250 nan 0.000 0.443 160 A N 1.350 124.071 122.820 -0.165 0.000 1.986 160 A HA -0.201 4.120 4.320 0.002 0.000 0.220 160 A C 1.951 179.389 177.584 -0.243 0.000 1.171 160 A CA 1.476 53.398 52.037 -0.190 0.000 0.640 160 A CB -0.256 18.622 19.000 -0.204 0.000 0.811 160 A HN 0.247 nan 8.150 nan 0.000 0.451 161 Q N -0.738 118.851 119.800 -0.352 0.000 2.392 161 Q HA 0.336 4.677 4.340 0.002 0.000 0.203 161 Q C 1.116 177.015 176.000 -0.169 0.000 0.917 161 Q CA 0.581 56.194 55.803 -0.317 0.000 0.939 161 Q CB -0.411 28.026 28.738 -0.502 0.000 1.063 161 Q HN 0.647 nan 8.270 nan 0.000 0.516 162 A N 0.000 122.740 122.820 -0.133 0.000 2.254 162 A HA 0.000 4.321 4.320 0.002 0.000 0.244 162 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 162 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 162 A HN 0.000 nan 8.150 nan 0.000 0.486