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 3gmy_1_A DATA FIRST_RESID 1 DATA SEQUENCE YTGFTPERYN KIQFGXDRTL VWQLAGADQS cSDQVERIIc YNNPDHYGPQ DATA SEQUENCE GHFFFNAADK LIHKRQXELF PAPKPTXRLA TYNKTQTGXT EAQFWAAVPS DATA SEQUENCE DTcSALAEQY PNWPATNGNL REYVcPSKAE RFAPSAYFTF TDGKLTSRSQ DATA SEQUENCE SQLP 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 176.021 175.900 0.202 0.000 1.272 1 Y CA 0.000 58.192 58.100 0.154 0.000 1.940 1 Y CB 0.000 38.491 38.460 0.051 0.000 1.050 2 T N -0.550 114.200 114.554 0.327 0.000 2.830 2 T HA 0.515 4.865 4.350 0.001 0.000 0.322 2 T C 0.158 174.973 174.700 0.192 0.000 1.501 2 T CA 0.283 62.520 62.100 0.228 0.000 1.036 2 T CB 1.270 70.213 68.868 0.124 0.000 1.379 2 T HN 1.698 nan 8.240 nan 0.000 0.493 3 G N 1.776 110.677 108.800 0.169 0.000 2.218 3 G HA2 -0.149 3.812 3.960 0.001 0.000 0.216 3 G HA3 -0.149 3.812 3.960 0.001 0.000 0.216 3 G C -0.044 174.934 174.900 0.130 0.000 0.994 3 G CA -0.081 45.089 45.100 0.116 0.000 0.637 3 G HN 0.833 nan 8.290 nan 0.000 0.505 4 F N 3.737 123.719 119.950 0.054 0.000 2.529 4 F HA 0.531 5.056 4.527 -0.004 0.000 0.365 4 F C 1.035 176.853 175.800 0.030 0.000 1.102 4 F CA 0.908 58.935 58.000 0.045 0.000 1.271 4 F CB 0.965 39.996 39.000 0.051 0.000 1.120 4 F HN 0.358 nan 8.300 nan 0.000 0.579 5 T N 3.206 117.277 114.554 -0.805 0.000 2.887 5 T HA 0.444 4.795 4.350 0.001 0.000 0.292 5 T C -2.339 171.992 174.700 -0.614 0.000 1.087 5 T CA -1.890 59.908 62.100 -0.504 0.000 1.009 5 T CB 1.823 70.515 68.868 -0.292 0.000 1.203 5 T HN 0.213 nan 8.240 nan 0.000 0.518 6 P HA -0.112 nan 4.420 nan 0.000 0.216 6 P C 1.486 178.770 177.300 -0.026 0.000 1.150 6 P CA 0.843 63.746 63.100 -0.329 0.000 0.837 6 P CB 0.151 31.546 31.700 -0.508 0.000 0.786 7 E N 0.231 120.379 120.200 -0.086 0.000 2.106 7 E HA -0.186 4.164 4.350 0.001 0.000 0.192 7 E C 1.978 178.559 176.600 -0.032 0.000 0.984 7 E CA 1.088 57.481 56.400 -0.012 0.000 0.806 7 E CB -0.159 29.518 29.700 -0.040 0.000 0.750 7 E HN 0.175 nan 8.360 nan 0.000 0.458 8 R N -0.748 119.649 120.500 -0.171 0.000 2.081 8 R HA -0.161 4.179 4.340 0.001 0.000 0.235 8 R C 2.420 178.749 176.300 0.048 0.000 1.131 8 R CA 1.551 57.564 56.100 -0.146 0.000 0.960 8 R CB -0.538 29.578 30.300 -0.307 0.000 0.856 8 R HN 0.250 nan 8.270 nan 0.000 0.436 9 Y N 1.619 121.877 120.300 -0.069 0.000 2.242 9 Y HA -0.215 4.335 4.550 0.000 0.000 0.291 9 Y C 2.039 178.075 175.900 0.226 0.000 1.137 9 Y CA 1.791 60.108 58.100 0.360 0.000 1.181 9 Y CB -0.185 38.538 38.460 0.437 0.000 0.989 9 Y HN 0.030 nan 8.280 nan 0.000 0.527 10 N N 0.005 118.887 118.700 0.304 0.000 2.331 10 N HA -0.126 4.615 4.740 0.001 0.000 0.180 10 N C 1.621 177.153 175.510 0.037 0.000 1.019 10 N CA 1.022 54.173 53.050 0.168 0.000 0.881 10 N CB -0.098 38.504 38.487 0.192 0.000 0.972 10 N HN 0.202 nan 8.380 nan 0.000 0.435 11 K N -0.253 120.161 120.400 0.024 0.000 2.217 11 K HA 0.040 4.361 4.320 0.001 0.000 0.202 11 K C 0.060 176.611 176.600 -0.082 0.000 1.051 11 K CA 0.414 56.689 56.287 -0.020 0.000 0.952 11 K CB 0.105 32.597 32.500 -0.013 0.000 0.736 11 K HN 0.277 nan 8.250 nan 0.000 0.453 12 I N 2.428 122.918 120.570 -0.133 0.000 2.496 12 I HA -0.024 4.147 4.170 0.001 0.000 0.285 12 I C 0.198 176.097 176.117 -0.364 0.000 1.080 12 I CA 0.070 61.208 61.300 -0.269 0.000 1.404 12 I CB 0.825 38.578 38.000 -0.412 0.000 1.403 12 I HN 0.050 nan 8.210 nan 0.000 0.539 13 Q N 5.142 124.719 119.800 -0.371 0.000 2.451 13 Q HA 0.489 4.829 4.340 0.001 0.000 0.281 13 Q C -0.863 174.802 176.000 -0.559 0.000 1.099 13 Q CA -0.910 54.636 55.803 -0.428 0.000 0.806 13 Q CB 2.202 30.817 28.738 -0.205 0.000 1.419 13 Q HN 0.311 nan 8.270 nan 0.000 0.427 14 F N 0.685 120.313 119.950 -0.536 0.000 2.506 14 F HA 0.427 4.956 4.527 0.004 0.000 0.351 14 F C 1.536 176.761 175.800 -0.957 0.000 1.136 14 F CA 1.665 59.104 58.000 -0.935 0.000 1.298 14 F CB 0.219 38.228 39.000 -1.653 0.000 1.145 14 F HN 0.729 nan 8.300 nan 0.000 0.593 18 R N 0.228 120.622 120.500 -0.177 0.000 2.103 18 R HA -0.158 4.183 4.340 0.001 0.000 0.242 18 R C 1.622 177.791 176.300 -0.218 0.000 1.142 18 R CA 2.601 58.371 56.100 -0.550 0.000 0.960 18 R CB -0.429 29.279 30.300 -0.987 0.000 0.858 18 R HN 0.675 nan 8.270 nan 0.000 0.439 19 T N -0.565 113.900 114.554 -0.149 0.000 2.833 19 T HA -0.163 4.188 4.350 0.001 0.000 0.269 19 T C 1.805 176.544 174.700 0.065 0.000 1.054 19 T CA 1.109 63.183 62.100 -0.043 0.000 1.135 19 T CB -0.254 68.583 68.868 -0.052 0.000 0.869 19 T HN 0.218 nan 8.240 nan 0.000 0.466 20 L N 1.227 122.472 121.223 0.038 0.000 2.131 20 L HA 0.239 4.580 4.340 0.001 0.000 0.206 20 L C 2.531 179.424 176.870 0.038 0.000 1.087 20 L CA 1.045 55.909 54.840 0.040 0.000 0.767 20 L CB -0.738 41.333 42.059 0.020 0.000 0.917 20 L HN 0.157 nan 8.230 nan 0.000 0.441 21 V N -0.812 119.128 119.914 0.043 0.000 2.343 21 V HA -0.312 3.809 4.120 0.001 0.000 0.247 21 V C 2.255 178.378 176.094 0.048 0.000 1.051 21 V CA 2.170 64.454 62.300 -0.027 0.000 1.036 21 V CB -1.075 30.756 31.823 0.012 0.000 0.654 21 V HN 0.702 nan 8.190 nan 0.000 0.451 22 W N 0.944 122.193 121.300 -0.086 0.000 2.335 22 W HA -0.305 4.363 4.660 0.013 0.000 0.311 22 W C 2.514 179.015 176.519 -0.030 0.000 1.213 22 W CA 2.395 59.702 57.345 -0.063 0.000 1.274 22 W CB -0.145 29.264 29.460 -0.085 0.000 1.148 22 W HN 0.384 nan 8.180 nan 0.000 0.498 23 Q N 0.379 120.262 119.800 0.138 0.000 2.046 23 Q HA -0.217 4.124 4.340 0.001 0.000 0.200 23 Q C 2.474 178.459 176.000 -0.025 0.000 0.975 23 Q CA 2.057 57.879 55.803 0.031 0.000 0.836 23 Q CB -0.644 28.137 28.738 0.073 0.000 0.896 23 Q HN 0.332 nan 8.270 nan 0.000 0.428 24 L N 0.271 121.491 121.223 -0.006 0.000 2.201 24 L HA -0.075 4.266 4.340 0.001 0.000 0.212 24 L C 2.447 179.337 176.870 0.033 0.000 1.105 24 L CA 0.743 55.581 54.840 -0.003 0.000 0.775 24 L CB -0.427 41.621 42.059 -0.018 0.000 0.913 24 L HN 0.317 nan 8.230 nan 0.000 0.440 25 A N -0.518 122.323 122.820 0.034 0.000 2.066 25 A HA 0.169 4.490 4.320 0.001 0.000 0.218 25 A C 1.780 179.428 177.584 0.106 0.000 1.157 25 A CA 1.161 53.313 52.037 0.192 0.000 0.670 25 A CB -0.318 18.726 19.000 0.073 0.000 0.804 25 A HN 0.521 nan 8.150 nan 0.000 0.453 26 G N -3.227 105.516 108.800 -0.095 0.000 2.159 26 G HA2 0.299 4.260 3.960 0.001 0.000 0.170 26 G HA3 0.299 4.260 3.960 0.001 0.000 0.170 26 G C 0.760 175.458 174.900 -0.336 0.000 1.007 26 G CA 0.715 45.740 45.100 -0.125 0.000 0.672 26 G HN 2.064 nan 8.290 nan 0.000 0.507 27 A N -0.161 122.204 122.820 -0.759 0.000 5.581 27 A HA -0.233 4.088 4.320 0.001 0.000 0.286 27 A C 1.345 178.355 177.584 -0.958 0.000 2.048 27 A CA 1.906 53.168 52.037 -1.292 0.000 0.715 27 A CB -1.296 17.424 19.000 -0.466 0.000 1.192 27 A HN 0.753 nan 8.150 nan 0.000 0.364 28 D N -0.752 119.490 120.400 -0.262 0.000 2.224 28 D HA -0.014 4.627 4.640 0.001 0.000 0.205 28 D C 1.932 178.294 176.300 0.104 0.000 0.965 28 D CA 1.635 55.666 54.000 0.052 0.000 0.852 28 D CB -0.215 40.720 40.800 0.225 0.000 0.947 28 D HN 0.525 nan 8.370 nan 0.000 0.494 29 Q N 0.068 119.882 119.800 0.022 0.000 2.170 29 Q HA -0.027 4.313 4.340 0.001 0.000 0.203 29 Q C 1.829 177.934 176.000 0.174 0.000 0.976 29 Q CA 1.132 56.986 55.803 0.085 0.000 0.858 29 Q CB 0.032 28.789 28.738 0.032 0.000 0.907 29 Q HN 0.055 nan 8.270 nan 0.000 0.433 30 S N -1.775 113.953 115.700 0.047 0.000 2.549 30 S HA 0.221 4.692 4.470 0.001 0.000 0.225 30 S C 0.105 174.644 174.600 -0.101 0.000 1.039 30 S CA -0.342 57.907 58.200 0.082 0.000 0.942 30 S CB 0.767 64.007 63.200 0.066 0.000 0.881 30 S HN 0.253 nan 8.310 nan 0.000 0.503 31 c N 0.946 119.308 118.600 -0.397 0.000 2.779 31 c HA 0.852 5.423 4.570 0.001 0.000 0.314 31 c C 0.198 173.962 174.090 -0.544 0.000 1.231 31 c CA -1.072 54.901 56.329 -0.594 0.000 1.652 31 c CB 1.556 43.615 42.510 -0.750 0.000 2.198 31 c HN 0.334 nan 8.230 nan 0.000 0.483 32 S N 0.611 116.092 115.700 -0.365 0.000 2.502 32 S HA 0.449 4.920 4.470 0.001 0.000 0.304 32 S C -1.356 173.301 174.600 0.094 0.000 1.097 32 S CA -0.190 57.940 58.200 -0.118 0.000 1.045 32 S CB 0.920 63.966 63.200 -0.257 0.000 1.019 32 S HN 0.815 nan 8.310 nan 0.000 0.481 33 D N 3.211 123.683 120.400 0.120 0.000 2.428 33 D HA 0.236 4.877 4.640 0.001 0.000 0.221 33 D C 0.436 176.688 176.300 -0.081 0.000 1.123 33 D CA -0.219 53.746 54.000 -0.057 0.000 0.869 33 D CB 1.121 41.712 40.800 -0.348 0.000 1.032 33 D HN 0.543 nan 8.370 nan 0.000 0.506 34 Q N 2.455 122.198 119.800 -0.094 0.000 2.403 34 Q HA 0.072 4.413 4.340 0.001 0.000 0.203 34 Q C 1.400 177.357 176.000 -0.072 0.000 0.932 34 Q CA -0.155 55.596 55.803 -0.086 0.000 0.945 34 Q CB 0.831 29.496 28.738 -0.122 0.000 1.045 34 Q HN 0.526 nan 8.270 nan 0.000 0.511 35 V N 0.039 119.904 119.914 -0.081 0.000 0.535 35 V HA -0.416 3.705 4.120 0.001 0.000 0.092 35 V C 1.900 177.987 176.094 -0.012 0.000 2.149 35 V CA 2.259 64.523 62.300 -0.059 0.000 3.532 35 V CB -1.108 30.689 31.823 -0.043 0.000 0.823 35 V HN 0.444 nan 8.190 nan 0.000 0.859 36 E N 2.213 122.413 120.200 0.001 0.000 2.204 36 E HA -0.157 4.193 4.350 0.001 0.000 0.195 36 E C 0.914 177.520 176.600 0.011 0.000 0.990 36 E CA 1.698 58.131 56.400 0.055 0.000 0.821 36 E CB 0.238 29.979 29.700 0.067 0.000 0.750 36 E HN 0.838 nan 8.360 nan 0.000 0.477 37 R N -1.358 119.054 120.500 -0.148 0.000 2.712 37 R HA 0.452 4.793 4.340 0.001 0.000 0.272 37 R C -1.225 174.930 176.300 -0.241 0.000 1.032 37 R CA -0.755 55.102 56.100 -0.404 0.000 0.874 37 R CB 0.435 30.127 30.300 -1.014 0.000 1.256 37 R HN -0.108 nan 8.270 nan 0.000 0.468 38 I N 2.028 122.496 120.570 -0.170 0.000 2.377 38 I HA 0.411 4.582 4.170 0.001 0.000 0.293 38 I C -0.287 175.635 176.117 -0.326 0.000 0.987 38 I CA -1.005 60.265 61.300 -0.051 0.000 1.185 38 I CB 1.788 39.967 38.000 0.298 0.000 1.341 38 I HN 0.399 nan 8.210 nan 0.000 0.455 39 I N 5.463 125.773 120.570 -0.434 0.000 2.378 39 I HA 0.378 4.549 4.170 0.001 0.000 0.291 39 I C -0.864 174.801 176.117 -0.753 0.000 0.992 39 I CA -0.395 60.443 61.300 -0.770 0.000 1.154 39 I CB 1.640 39.099 38.000 -0.903 0.000 1.315 39 I HN 0.499 nan 8.210 nan 0.000 0.448 40 c N 5.696 123.803 118.600 -0.821 0.000 2.408 40 c HA 0.554 5.125 4.570 0.001 0.000 0.321 40 c C -0.561 173.160 174.090 -0.615 0.000 1.245 40 c CA -0.781 55.108 56.329 -0.734 0.000 1.523 40 c CB 0.812 42.755 42.510 -0.944 0.000 2.178 40 c HN 0.511 nan 8.230 nan 0.000 0.488 41 Y N 1.905 122.157 120.300 -0.079 0.000 2.360 41 Y HA 0.312 4.861 4.550 -0.002 0.000 0.337 41 Y C 1.551 177.592 175.900 0.236 0.000 1.039 41 Y CA -0.226 57.940 58.100 0.110 0.000 1.109 41 Y CB 0.744 39.299 38.460 0.157 0.000 1.201 41 Y HN 0.712 nan 8.280 nan 0.000 0.458 42 N N 1.905 120.832 118.700 0.379 0.000 2.120 42 N HA -0.193 4.548 4.740 0.001 0.000 0.188 42 N C -0.344 175.295 175.510 0.214 0.000 1.024 42 N CA 1.524 54.728 53.050 0.256 0.000 0.852 42 N CB 0.135 38.717 38.487 0.159 0.000 1.003 42 N HN 0.954 nan 8.380 nan 0.000 0.424 43 N N -2.405 116.439 118.700 0.241 0.000 3.039 43 N HA 0.330 5.071 4.740 0.001 0.000 0.257 43 N C -2.654 172.935 175.510 0.130 0.000 1.497 43 N CA -1.164 51.977 53.050 0.151 0.000 0.861 43 N CB 1.117 39.651 38.487 0.079 0.000 1.479 43 N HN -0.338 nan 8.380 nan 0.000 0.547 44 P HA -0.076 nan 4.420 nan 0.000 0.223 44 P C -0.703 176.211 177.300 -0.643 0.000 1.144 44 P CA 1.196 64.112 63.100 -0.306 0.000 0.783 44 P CB -0.074 31.502 31.700 -0.207 0.000 0.771 45 D N -0.729 119.517 120.400 -0.257 0.000 2.342 45 D HA -0.039 4.601 4.640 0.001 0.000 0.260 45 D C 0.446 176.720 176.300 -0.043 0.000 1.278 45 D CA 0.240 54.142 54.000 -0.163 0.000 0.910 45 D CB -0.195 40.609 40.800 0.005 0.000 1.079 45 D HN 0.317 nan 8.370 nan 0.000 0.496 46 H N 2.865 121.853 119.070 -0.136 0.000 2.539 46 H HA 0.019 4.575 4.556 -0.000 0.000 0.269 46 H C 0.405 175.743 175.328 0.018 0.000 0.980 46 H CA 0.044 55.996 56.048 -0.160 0.000 1.152 46 H CB 0.449 29.895 29.762 -0.527 0.000 1.407 46 H HN 0.466 nan 8.280 nan 0.000 0.564 47 Y N 0.320 120.773 120.300 0.256 0.000 2.490 47 Y HA 0.136 4.687 4.550 0.002 0.000 0.281 47 Y C 1.786 177.807 175.900 0.203 0.000 1.174 47 Y CA -0.006 58.239 58.100 0.242 0.000 1.295 47 Y CB -0.075 38.519 38.460 0.222 0.000 1.062 47 Y HN 0.126 nan 8.280 nan 0.000 0.522 48 G N 0.450 109.429 108.800 0.298 0.000 2.535 48 G HA2 0.314 4.275 3.960 0.001 0.000 0.282 48 G HA3 0.314 4.275 3.960 0.001 0.000 0.282 48 G C -2.534 172.481 174.900 0.191 0.000 1.350 48 G CA -1.390 43.832 45.100 0.205 0.000 1.039 48 G HN -0.129 nan 8.290 nan 0.000 0.509 49 P HA 0.145 nan 4.420 nan 0.000 0.266 49 P C -0.598 176.781 177.300 0.132 0.000 1.195 49 P CA 0.473 63.618 63.100 0.076 0.000 0.768 49 P CB 0.553 32.262 31.700 0.016 0.000 0.838 50 Q N 0.866 120.708 119.800 0.069 0.000 2.527 50 Q HA 0.686 5.027 4.340 0.001 0.000 0.280 50 Q C -1.158 174.814 176.000 -0.046 0.000 0.977 50 Q CA -1.217 54.596 55.803 0.018 0.000 0.837 50 Q CB 1.294 29.966 28.738 -0.110 0.000 1.454 50 Q HN 0.410 nan 8.270 nan 0.000 0.387 51 G N 0.896 109.597 108.800 -0.166 0.000 2.400 51 G HA2 0.618 4.579 3.960 0.001 0.000 0.333 51 G HA3 0.618 4.579 3.960 0.001 0.000 0.333 51 G C -1.212 173.402 174.900 -0.477 0.000 1.143 51 G CA -0.356 44.561 45.100 -0.305 0.000 0.914 51 G HN 0.577 nan 8.290 nan 0.000 0.480 52 H N 0.043 118.631 119.070 -0.803 0.000 2.572 52 H HA 0.508 5.063 4.556 -0.001 0.000 0.359 52 H C -1.265 173.426 175.328 -1.062 0.000 1.134 52 H CA -0.550 54.990 56.048 -0.846 0.000 1.187 52 H CB 2.426 31.887 29.762 -0.501 0.000 1.597 52 H HN 0.321 nan 8.280 nan 0.000 0.524 53 F N 1.985 121.730 119.950 -0.341 0.000 2.556 53 F HA 0.399 4.924 4.527 -0.002 0.000 0.314 53 F C -0.973 174.474 175.800 -0.589 0.000 1.106 53 F CA -0.826 56.972 58.000 -0.336 0.000 0.911 53 F CB 1.255 40.104 39.000 -0.252 0.000 1.190 53 F HN 0.333 nan 8.300 nan 0.000 0.448 54 F N 1.923 121.620 119.950 -0.422 0.000 2.576 54 F HA 0.710 5.239 4.527 0.003 0.000 0.313 54 F C -0.965 174.456 175.800 -0.632 0.000 1.078 54 F CA -1.817 55.986 58.000 -0.329 0.000 0.921 54 F CB 1.478 40.405 39.000 -0.121 0.000 1.232 54 F HN 0.141 nan 8.300 nan 0.000 0.459 55 F N 0.998 121.126 119.950 0.297 0.000 2.522 55 F HA 0.446 4.973 4.527 -0.001 0.000 0.324 55 F C 0.341 176.253 175.800 0.187 0.000 1.077 55 F CA -1.068 57.052 58.000 0.200 0.000 0.944 55 F CB 1.325 40.391 39.000 0.109 0.000 1.175 55 F HN 0.520 nan 8.300 nan 0.000 0.468 56 N N 1.132 120.025 118.700 0.323 0.000 2.322 56 N HA 0.268 5.008 4.740 0.001 0.000 0.270 56 N C 0.808 176.442 175.510 0.206 0.000 1.286 56 N CA 0.013 53.206 53.050 0.237 0.000 0.948 56 N CB -0.045 38.568 38.487 0.210 0.000 1.164 56 N HN 0.650 nan 8.380 nan 0.000 0.551 57 A N -1.061 121.848 122.820 0.148 0.000 2.019 57 A HA 0.063 4.384 4.320 0.001 0.000 0.219 57 A C 1.886 179.526 177.584 0.094 0.000 1.164 57 A CA 1.740 53.841 52.037 0.108 0.000 0.644 57 A CB -1.315 17.735 19.000 0.083 0.000 0.805 57 A HN 0.868 nan 8.150 nan 0.000 0.449 58 A N -1.488 121.399 122.820 0.112 0.000 2.278 58 A HA 0.325 4.646 4.320 0.001 0.000 0.212 58 A C 0.579 178.221 177.584 0.097 0.000 1.213 58 A CA 0.760 52.854 52.037 0.095 0.000 0.840 58 A CB -0.292 18.770 19.000 0.103 0.000 0.866 58 A HN 0.374 nan 8.150 nan 0.000 0.489 59 D N -0.729 119.747 120.400 0.125 0.000 2.870 59 D HA -0.099 4.541 4.640 0.001 0.000 0.228 59 D C -0.456 175.976 176.300 0.218 0.000 1.147 59 D CA 1.061 55.116 54.000 0.091 0.000 0.757 59 D CB -0.615 40.141 40.800 -0.074 0.000 1.091 59 D HN 0.375 nan 8.370 nan 0.000 0.429 60 K N 0.194 120.794 120.400 0.334 0.000 2.164 60 K HA 0.456 4.777 4.320 0.001 0.000 0.258 60 K C 0.198 177.034 176.600 0.394 0.000 0.951 60 K CA -1.147 55.346 56.287 0.343 0.000 0.844 60 K CB 1.485 34.139 32.500 0.256 0.000 1.099 60 K HN 0.074 nan 8.250 nan 0.000 0.435 61 L N 4.049 125.415 121.223 0.239 0.000 2.513 61 L HA 0.061 4.402 4.340 0.001 0.000 0.272 61 L C 0.870 177.768 176.870 0.046 0.000 1.187 61 L CA 0.700 55.469 54.840 -0.119 0.000 0.895 61 L CB -0.104 41.801 42.059 -0.257 0.000 1.147 61 L HN 0.740 nan 8.230 nan 0.000 0.483 62 I N 0.959 121.607 120.570 0.130 0.000 4.240 62 I HA 0.356 4.527 4.170 0.001 0.000 0.331 62 I C -0.031 176.375 176.117 0.482 0.000 1.381 62 I CA -0.410 61.088 61.300 0.329 0.000 1.136 62 I CB -0.084 38.068 38.000 0.253 0.000 1.137 62 I HN 0.670 nan 8.210 nan 0.000 0.411 63 H N 1.833 121.092 119.070 0.316 0.000 3.128 63 H HA 0.479 5.036 4.556 0.002 0.000 0.336 63 H C -1.572 173.946 175.328 0.317 0.000 1.026 63 H CA -0.739 55.478 56.048 0.281 0.000 1.376 63 H CB 1.479 31.247 29.762 0.010 0.000 1.882 63 H HN 0.062 nan 8.280 nan 0.000 0.479 64 K N 4.543 125.274 120.400 0.551 0.000 2.323 64 K HA 0.396 4.716 4.320 0.001 0.000 0.259 64 K C -0.766 176.072 176.600 0.397 0.000 0.947 64 K CA -0.848 55.633 56.287 0.324 0.000 0.819 64 K CB 2.791 35.342 32.500 0.085 0.000 1.109 64 K HN 0.458 nan 8.250 nan 0.000 0.429 65 R N 2.517 123.168 120.500 0.252 0.000 2.686 65 R HA 0.221 4.562 4.340 0.001 0.000 0.283 65 R C -1.315 175.013 176.300 0.047 0.000 0.978 65 R CA -0.466 55.741 56.100 0.180 0.000 0.897 65 R CB 1.607 31.990 30.300 0.139 0.000 1.192 65 R HN 0.788 nan 8.270 nan 0.000 0.457 69 L N -0.354 120.738 121.223 -0.218 0.000 2.209 69 L HA 0.189 4.530 4.340 0.001 0.000 0.207 69 L C 0.416 176.841 176.870 -0.741 0.000 1.094 69 L CA 1.189 55.732 54.840 -0.495 0.000 0.790 69 L CB 0.105 41.781 42.059 -0.639 0.000 0.932 69 L HN 0.010 nan 8.230 nan 0.000 0.447 70 F N 0.295 120.191 119.950 -0.091 0.000 2.710 70 F HA 0.353 4.885 4.527 0.008 0.000 0.345 70 F C -2.287 173.505 175.800 -0.014 0.000 1.362 70 F CA -2.305 55.669 58.000 -0.043 0.000 1.175 70 F CB 0.178 39.161 39.000 -0.029 0.000 1.561 70 F HN -0.189 nan 8.300 nan 0.000 0.593 71 P HA 0.196 nan 4.420 nan 0.000 0.272 71 P C -0.164 177.193 177.300 0.095 0.000 1.230 71 P CA -0.314 62.829 63.100 0.073 0.000 0.788 71 P CB 0.904 32.613 31.700 0.016 0.000 0.949 72 A N 3.562 126.434 122.820 0.088 0.000 2.545 72 A HA 0.161 4.482 4.320 0.001 0.000 0.253 72 A C -1.057 176.560 177.584 0.055 0.000 1.074 72 A CA -0.568 51.521 52.037 0.086 0.000 0.760 72 A CB -0.964 18.091 19.000 0.090 0.000 1.005 72 A HN 0.446 nan 8.150 nan 0.000 0.506 73 P HA 0.006 nan 4.420 nan 0.000 0.224 73 P C -0.021 177.291 177.300 0.020 0.000 1.157 73 P CA 1.164 64.282 63.100 0.030 0.000 0.799 73 P CB 0.316 32.031 31.700 0.024 0.000 0.809 74 K N 0.517 120.931 120.400 0.022 0.000 2.687 74 K HA 0.345 4.666 4.320 0.001 0.000 0.197 74 K C -2.831 173.785 176.600 0.027 0.000 1.049 74 K CA -1.918 54.379 56.287 0.018 0.000 1.030 74 K CB 1.571 34.078 32.500 0.010 0.000 1.261 74 K HN 0.084 nan 8.250 nan 0.000 0.565 75 P HA 0.082 nan 4.420 nan 0.000 0.276 75 P C -0.062 177.256 177.300 0.029 0.000 1.253 75 P CA 0.213 63.333 63.100 0.033 0.000 0.766 75 P CB 0.808 32.522 31.700 0.024 0.000 0.845 79 L N 1.954 123.230 121.223 0.087 0.000 2.093 79 L HA 0.019 4.359 4.340 0.001 0.000 0.208 79 L C 2.036 178.999 176.870 0.156 0.000 1.085 79 L CA 2.628 57.546 54.840 0.129 0.000 0.755 79 L CB -0.523 41.585 42.059 0.082 0.000 0.904 79 L HN 0.876 nan 8.230 nan 0.000 0.435 80 A N -1.510 121.367 122.820 0.095 0.000 1.933 80 A HA -0.200 4.121 4.320 0.001 0.000 0.218 80 A C 2.229 179.854 177.584 0.068 0.000 1.175 80 A CA 2.242 54.322 52.037 0.070 0.000 0.628 80 A CB -1.136 17.889 19.000 0.041 0.000 0.814 80 A HN 0.513 nan 8.150 nan 0.000 0.444 81 T N -1.576 113.024 114.554 0.078 0.000 2.777 81 T HA -0.168 4.182 4.350 0.001 0.000 0.266 81 T C 1.805 176.563 174.700 0.098 0.000 1.040 81 T CA 1.557 63.689 62.100 0.054 0.000 1.141 81 T CB -0.457 68.441 68.868 0.051 0.000 0.868 81 T HN 0.584 nan 8.240 nan 0.000 0.444 82 Y N 2.740 123.092 120.300 0.087 0.000 2.224 82 Y HA -0.115 4.436 4.550 0.001 0.000 0.289 82 Y C 1.949 177.926 175.900 0.128 0.000 1.146 82 Y CA 1.049 59.252 58.100 0.172 0.000 1.182 82 Y CB -0.499 38.048 38.460 0.145 0.000 0.983 82 Y HN 0.088 nan 8.280 nan 0.000 0.524 83 N N 0.461 119.187 118.700 0.043 0.000 2.512 83 N HA -0.085 4.656 4.740 0.001 0.000 0.183 83 N C 1.241 176.703 175.510 -0.081 0.000 1.073 83 N CA 0.886 53.910 53.050 -0.043 0.000 0.911 83 N CB -0.133 38.390 38.487 0.060 0.000 0.964 83 N HN 0.500 nan 8.380 nan 0.000 0.447 84 K N 0.059 120.412 120.400 -0.078 0.000 2.366 84 K HA -0.005 4.316 4.320 0.001 0.000 0.198 84 K C 0.842 177.371 176.600 -0.119 0.000 1.044 84 K CA 0.478 56.712 56.287 -0.089 0.000 0.973 84 K CB 0.044 32.488 32.500 -0.093 0.000 0.767 84 K HN 0.229 nan 8.250 nan 0.000 0.475 85 T N -1.014 113.444 114.554 -0.160 0.000 2.922 85 T HA 0.361 4.712 4.350 0.001 0.000 0.285 85 T C -0.383 174.249 174.700 -0.114 0.000 1.005 85 T CA -0.832 61.190 62.100 -0.130 0.000 1.061 85 T CB 1.812 70.621 68.868 -0.099 0.000 1.007 85 T HN -0.149 nan 8.240 nan 0.000 0.502 86 Q N 1.118 120.881 119.800 -0.061 0.000 2.353 86 Q HA 0.419 4.759 4.340 0.001 0.000 0.275 86 Q C -0.670 175.307 176.000 -0.040 0.000 1.029 86 Q CA -0.483 55.289 55.803 -0.051 0.000 0.848 86 Q CB 1.861 30.574 28.738 -0.043 0.000 1.390 86 Q HN 1.056 nan 8.270 nan 0.000 0.401 87 T N 0.183 114.713 114.554 -0.040 0.000 2.937 87 T HA 0.568 4.919 4.350 0.001 0.000 0.316 87 T C 0.775 175.453 174.700 -0.037 0.000 1.079 87 T CA 0.416 62.483 62.100 -0.054 0.000 1.131 87 T CB 0.337 69.177 68.868 -0.046 0.000 1.000 87 T HN 1.390 nan 8.240 nan 0.000 0.549 91 E N 0.382 120.499 120.200 -0.139 0.000 2.118 91 E HA -0.074 4.277 4.350 0.001 0.000 0.195 91 E C 2.404 178.965 176.600 -0.065 0.000 0.992 91 E CA 1.424 57.566 56.400 -0.430 0.000 0.804 91 E CB -0.343 29.116 29.700 -0.402 0.000 0.741 91 E HN 0.708 nan 8.360 nan 0.000 0.458 92 A N 1.109 123.957 122.820 0.046 0.000 1.902 92 A HA -0.270 4.051 4.320 0.001 0.000 0.217 92 A C 2.053 179.687 177.584 0.083 0.000 1.181 92 A CA 1.485 53.589 52.037 0.112 0.000 0.623 92 A CB -0.410 18.632 19.000 0.071 0.000 0.818 92 A HN 0.184 nan 8.150 nan 0.000 0.443 93 Q N -1.936 117.895 119.800 0.051 0.000 2.079 93 Q HA -0.125 4.216 4.340 0.001 0.000 0.200 93 Q C 1.905 177.909 176.000 0.007 0.000 0.974 93 Q CA 1.505 57.326 55.803 0.030 0.000 0.840 93 Q CB -0.285 28.473 28.738 0.033 0.000 0.898 93 Q HN 0.757 nan 8.270 nan 0.000 0.430 94 F N -0.376 119.469 119.950 -0.175 0.000 2.095 94 F HA -0.221 4.306 4.527 0.001 0.000 0.298 94 F C 1.249 176.842 175.800 -0.345 0.000 1.104 94 F CA 1.559 59.357 58.000 -0.336 0.000 1.232 94 F CB -0.227 38.516 39.000 -0.428 0.000 0.987 94 F HN 0.092 nan 8.300 nan 0.000 0.475 95 W N -0.219 121.046 121.300 -0.059 0.000 2.699 95 W HA 0.110 4.770 4.660 0.001 0.000 0.249 95 W C 2.315 178.714 176.519 -0.200 0.000 1.280 95 W CA 0.522 57.752 57.345 -0.192 0.000 1.345 95 W CB -0.430 28.978 29.460 -0.087 0.000 1.128 95 W HN 0.080 nan 8.180 nan 0.000 0.642 96 A N 0.149 122.984 122.820 0.026 0.000 2.067 96 A HA 0.164 4.485 4.320 0.001 0.000 0.217 96 A C 2.003 179.537 177.584 -0.084 0.000 1.156 96 A CA 1.551 53.578 52.037 -0.016 0.000 0.683 96 A CB -0.594 18.402 19.000 -0.007 0.000 0.808 96 A HN 0.163 nan 8.150 nan 0.000 0.455 97 A N -1.052 121.653 122.820 -0.192 0.000 1.997 97 A HA 0.471 4.791 4.320 0.001 0.000 0.212 97 A C 0.561 177.974 177.584 -0.284 0.000 1.178 97 A CA 0.700 52.598 52.037 -0.233 0.000 0.698 97 A CB 0.184 19.015 19.000 -0.282 0.000 0.842 97 A HN 0.335 nan 8.150 nan 0.000 0.458 98 V N 1.660 121.314 119.914 -0.434 0.000 2.444 98 V HA 0.354 4.475 4.120 0.001 0.000 0.294 98 V C -2.861 173.186 176.094 -0.078 0.000 1.022 98 V CA -2.019 60.047 62.300 -0.390 0.000 0.850 98 V CB 1.638 32.894 31.823 -0.944 0.000 0.992 98 V HN 0.130 nan 8.190 nan 0.000 0.426 99 P HA 0.114 nan 4.420 nan 0.000 0.271 99 P C 0.919 178.286 177.300 0.110 0.000 1.220 99 P CA 0.245 63.374 63.100 0.047 0.000 0.768 99 P CB 1.007 32.716 31.700 0.016 0.000 0.848 100 S N 2.400 118.084 115.700 -0.028 0.000 2.400 100 S HA -0.172 4.299 4.470 0.001 0.000 0.232 100 S C 1.290 175.826 174.600 -0.108 0.000 1.025 100 S CA 1.469 59.489 58.200 -0.300 0.000 0.993 100 S CB -0.723 62.025 63.200 -0.754 0.000 0.808 100 S HN 0.380 nan 8.310 nan 0.000 0.478 101 D N 0.297 120.662 120.400 -0.059 0.000 2.378 101 D HA -0.008 4.632 4.640 0.001 0.000 0.222 101 D C 1.519 177.843 176.300 0.039 0.000 0.980 101 D CA 0.736 54.727 54.000 -0.016 0.000 0.907 101 D CB -0.229 40.559 40.800 -0.020 0.000 0.899 101 D HN 0.392 nan 8.370 nan 0.000 0.527 102 T N -0.765 113.836 114.554 0.077 0.000 3.107 102 T HA 0.074 4.425 4.350 0.001 0.000 0.249 102 T C 0.265 175.061 174.700 0.160 0.000 1.096 102 T CA -0.079 62.082 62.100 0.103 0.000 1.012 102 T CB -0.123 68.802 68.868 0.094 0.000 0.977 102 T HN 0.033 nan 8.240 nan 0.000 0.527 103 c N 0.904 119.631 118.600 0.212 0.000 2.561 103 c HA 0.783 5.353 4.570 0.001 0.000 0.319 103 c C 0.213 174.476 174.090 0.288 0.000 1.198 103 c CA -1.160 55.355 56.329 0.310 0.000 1.665 103 c CB 1.435 44.252 42.510 0.512 0.000 2.258 103 c HN 0.373 nan 8.230 nan 0.000 0.493 104 S N 1.224 117.105 115.700 0.302 0.000 2.489 104 S HA 0.673 5.144 4.470 0.001 0.000 0.291 104 S C -0.056 174.779 174.600 0.390 0.000 1.151 104 S CA -0.341 58.025 58.200 0.276 0.000 1.082 104 S CB 0.875 64.184 63.200 0.183 0.000 1.019 104 S HN 1.024 nan 8.310 nan 0.000 0.492 105 A N 5.137 128.164 122.820 0.344 0.000 2.666 105 A HA 0.294 4.615 4.320 0.001 0.000 0.301 105 A C 0.937 178.602 177.584 0.135 0.000 1.470 105 A CA -0.402 51.785 52.037 0.251 0.000 1.159 105 A CB -0.481 18.647 19.000 0.213 0.000 1.116 105 A HN 0.946 nan 8.150 nan 0.000 0.548 106 L N 2.879 124.155 121.223 0.087 0.000 2.072 106 L HA 0.358 4.698 4.340 0.001 0.000 0.205 106 L C 0.968 177.895 176.870 0.096 0.000 1.079 106 L CA 2.248 57.144 54.840 0.092 0.000 0.752 106 L CB -0.321 41.800 42.059 0.103 0.000 0.906 106 L HN 0.763 nan 8.230 nan 0.000 0.436 107 A N -1.079 121.766 122.820 0.042 0.000 2.604 107 A HA 0.667 4.988 4.320 0.001 0.000 0.295 107 A C -1.398 176.193 177.584 0.012 0.000 1.067 107 A CA -0.487 51.613 52.037 0.105 0.000 0.683 107 A CB 1.125 20.205 19.000 0.134 0.000 1.281 107 A HN 0.087 nan 8.150 nan 0.000 0.407 108 E N 0.544 120.802 120.200 0.097 0.000 2.263 108 E HA 0.599 4.950 4.350 0.001 0.000 0.268 108 E C -1.266 175.319 176.600 -0.026 0.000 0.884 108 E CA -0.146 56.254 56.400 -0.000 0.000 0.766 108 E CB 1.478 31.283 29.700 0.174 0.000 1.196 108 E HN 0.547 nan 8.360 nan 0.000 0.416 109 Q N 2.998 122.579 119.800 -0.365 0.000 2.347 109 Q HA 0.416 4.757 4.340 0.001 0.000 0.271 109 Q C -1.298 174.340 176.000 -0.602 0.000 1.064 109 Q CA -0.830 54.739 55.803 -0.391 0.000 0.800 109 Q CB 2.289 30.724 28.738 -0.506 0.000 1.304 109 Q HN 0.555 nan 8.270 nan 0.000 0.438 110 Y N 1.255 121.376 120.300 -0.299 0.000 2.837 110 Y HA 0.258 4.809 4.550 0.000 0.000 0.356 110 Y C -1.933 173.981 175.900 0.024 0.000 1.035 110 Y CA -2.049 55.966 58.100 -0.143 0.000 1.165 110 Y CB 1.168 39.562 38.460 -0.111 0.000 1.147 110 Y HN 0.582 nan 8.280 nan 0.000 0.628 111 P HA -0.120 nan 4.420 nan 0.000 0.221 111 P C 0.076 177.466 177.300 0.150 0.000 1.145 111 P CA 1.605 64.763 63.100 0.097 0.000 0.795 111 P CB 0.276 31.988 31.700 0.020 0.000 0.775 112 N N -2.882 115.916 118.700 0.164 0.000 2.238 112 N HA 0.010 4.751 4.740 0.001 0.000 0.222 112 N C -0.181 175.415 175.510 0.143 0.000 1.133 112 N CA -0.448 52.677 53.050 0.124 0.000 0.854 112 N CB -0.044 38.480 38.487 0.061 0.000 1.041 112 N HN 0.136 nan 8.380 nan 0.000 0.510 113 W N 3.697 125.029 121.300 0.053 0.000 2.409 113 W HA -0.007 4.655 4.660 0.004 0.000 0.338 113 W C -1.573 174.968 176.519 0.037 0.000 1.273 113 W CA -0.493 56.868 57.345 0.026 0.000 1.299 113 W CB 0.699 30.197 29.460 0.065 0.000 1.192 113 W HN 0.188 nan 8.180 nan 0.000 0.565 114 P HA 0.072 nan 4.420 nan 0.000 0.249 114 P C -0.012 176.770 177.300 -0.863 0.000 1.229 114 P CA 0.187 62.611 63.100 -1.127 0.000 0.788 114 P CB 0.050 31.369 31.700 -0.635 0.000 1.072 115 A N 0.704 123.281 122.820 -0.405 0.000 2.351 115 A HA 0.395 4.716 4.320 0.001 0.000 0.257 115 A C 1.279 178.729 177.584 -0.223 0.000 1.087 115 A CA 0.218 52.088 52.037 -0.278 0.000 0.798 115 A CB 0.161 19.089 19.000 -0.121 0.000 1.033 115 A HN 0.201 nan 8.150 nan 0.000 0.488 116 T N -0.938 113.523 114.554 -0.156 0.000 3.054 116 T HA 0.067 4.418 4.350 0.001 0.000 0.255 116 T C 0.497 175.298 174.700 0.168 0.000 1.035 116 T CA -0.066 62.051 62.100 0.029 0.000 0.941 116 T CB -0.613 68.210 68.868 -0.074 0.000 1.026 116 T HN 0.773 nan 8.240 nan 0.000 0.533 117 N N 1.568 120.306 118.700 0.065 0.000 2.467 117 N HA 0.329 5.069 4.740 0.001 0.000 0.262 117 N C 1.136 176.671 175.510 0.043 0.000 1.234 117 N CA 0.473 53.551 53.050 0.047 0.000 0.952 117 N CB 0.432 38.927 38.487 0.013 0.000 1.158 117 N HN 0.399 nan 8.380 nan 0.000 0.463 118 G N -0.175 108.630 108.800 0.008 0.000 2.147 118 G HA2 -0.325 3.636 3.960 0.001 0.000 0.244 118 G HA3 -0.325 3.636 3.960 0.001 0.000 0.244 118 G C -0.042 174.815 174.900 -0.072 0.000 1.005 118 G CA 0.344 45.431 45.100 -0.022 0.000 0.713 118 G HN 1.049 nan 8.290 nan 0.000 0.515 119 N N 0.013 118.656 118.700 -0.096 0.000 2.447 119 N HA 0.404 5.145 4.740 0.001 0.000 0.263 119 N C 0.408 175.772 175.510 -0.244 0.000 1.226 119 N CA 0.068 52.940 53.050 -0.297 0.000 0.906 119 N CB 0.180 38.489 38.487 -0.297 0.000 1.060 119 N HN 0.376 nan 8.380 nan 0.000 0.468 120 L N 3.236 124.274 121.223 -0.309 0.000 2.322 120 L HA 0.504 4.845 4.340 0.001 0.000 0.281 120 L C 0.309 177.035 176.870 -0.241 0.000 1.014 120 L CA -0.820 53.885 54.840 -0.225 0.000 0.815 120 L CB 1.626 43.541 42.059 -0.240 0.000 1.247 120 L HN 0.543 nan 8.230 nan 0.000 0.421 121 R N 2.852 123.274 120.500 -0.130 0.000 2.476 121 R HA 0.461 4.801 4.340 0.001 0.000 0.305 121 R C -1.204 174.986 176.300 -0.183 0.000 0.965 121 R CA -0.445 55.558 56.100 -0.161 0.000 0.867 121 R CB 1.535 31.795 30.300 -0.068 0.000 1.176 121 R HN 0.649 nan 8.270 nan 0.000 0.447 122 E N 3.451 123.455 120.200 -0.326 0.000 2.199 122 E HA 0.297 4.648 4.350 0.001 0.000 0.269 122 E C -1.503 174.879 176.600 -0.363 0.000 0.899 122 E CA -0.776 55.496 56.400 -0.214 0.000 0.772 122 E CB 2.023 31.675 29.700 -0.079 0.000 1.155 122 E HN 0.413 nan 8.360 nan 0.000 0.408 123 Y N 0.220 120.657 120.300 0.228 0.000 2.462 123 Y HA 0.416 4.967 4.550 0.001 0.000 0.346 123 Y C -0.369 175.652 175.900 0.201 0.000 0.976 123 Y CA -0.972 57.293 58.100 0.276 0.000 1.044 123 Y CB 1.760 40.461 38.460 0.402 0.000 1.230 123 Y HN 0.202 nan 8.280 nan 0.000 0.455 124 V N 2.105 122.183 119.914 0.273 0.000 2.448 124 V HA 0.395 4.516 4.120 0.001 0.000 0.295 124 V C -0.886 175.248 176.094 0.067 0.000 1.025 124 V CA -0.863 61.415 62.300 -0.036 0.000 0.859 124 V CB 1.359 33.109 31.823 -0.121 0.000 0.988 124 V HN 0.909 nan 8.190 nan 0.000 0.431 125 c N 7.098 125.692 118.600 -0.009 0.000 2.362 125 c HA 0.530 5.101 4.570 0.001 0.000 0.309 125 c C -2.333 171.768 174.090 0.017 0.000 1.110 125 c CA -1.369 55.033 56.329 0.121 0.000 1.485 125 c CB 0.436 43.129 42.510 0.304 0.000 1.949 125 c HN 0.628 nan 8.230 nan 0.000 0.419 126 P HA 0.280 nan 4.420 nan 0.000 0.278 126 P C 0.578 177.891 177.300 0.020 0.000 1.258 126 P CA -0.156 62.940 63.100 -0.006 0.000 0.811 126 P CB 0.895 32.592 31.700 -0.005 0.000 1.063 127 S N -0.515 115.194 115.700 0.015 0.000 2.503 127 S HA 0.097 4.567 4.470 0.001 0.000 0.217 127 S C 0.524 175.136 174.600 0.020 0.000 0.999 127 S CA 0.197 58.411 58.200 0.023 0.000 0.914 127 S CB -0.565 62.647 63.200 0.021 0.000 0.782 127 S HN 0.624 nan 8.310 nan 0.000 0.520 128 K N -1.519 118.889 120.400 0.014 0.000 2.578 128 K HA 0.756 5.076 4.320 0.001 0.000 0.287 128 K C 0.142 176.742 176.600 -0.001 0.000 1.010 128 K CA -0.507 55.785 56.287 0.009 0.000 0.889 128 K CB 0.792 33.298 32.500 0.010 0.000 1.514 128 K HN -0.120 nan 8.250 nan 0.000 0.424 129 A N 0.342 123.158 122.820 -0.006 0.000 2.123 129 A HA -0.006 4.315 4.320 0.001 0.000 0.214 129 A C 0.404 177.964 177.584 -0.041 0.000 1.152 129 A CA 0.697 52.723 52.037 -0.018 0.000 0.728 129 A CB -0.826 18.166 19.000 -0.013 0.000 0.814 129 A HN 0.761 nan 8.150 nan 0.000 0.464 130 E N 0.773 120.952 120.200 -0.036 0.000 2.437 130 E HA 0.132 4.483 4.350 0.001 0.000 0.263 130 E C -0.428 176.101 176.600 -0.119 0.000 1.030 130 E CA -0.522 55.845 56.400 -0.056 0.000 0.934 130 E CB 0.383 30.072 29.700 -0.018 0.000 0.943 130 E HN 0.279 nan 8.360 nan 0.000 0.444 131 R N 1.479 121.845 120.500 -0.223 0.000 2.623 131 R HA -0.005 4.336 4.340 0.001 0.000 0.271 131 R C -0.286 175.760 176.300 -0.422 0.000 1.043 131 R CA 0.127 55.890 56.100 -0.563 0.000 1.083 131 R CB -0.179 29.561 30.300 -0.933 0.000 0.974 131 R HN 0.727 nan 8.270 nan 0.000 0.436 132 F N -1.904 118.057 119.950 0.018 0.000 3.074 132 F HA -0.258 4.270 4.527 0.001 0.000 0.289 132 F C 0.699 176.512 175.800 0.021 0.000 0.863 132 F CA 0.432 58.445 58.000 0.022 0.000 1.121 132 F CB -2.410 36.592 39.000 0.003 0.000 1.169 132 F HN 0.671 nan 8.300 nan 0.000 0.570 133 A N -0.356 122.518 122.820 0.089 0.000 2.445 133 A HA 0.554 4.874 4.320 0.001 0.000 0.242 133 A C -1.720 175.909 177.584 0.074 0.000 1.075 133 A CA -1.102 50.974 52.037 0.066 0.000 0.777 133 A CB -0.069 18.945 19.000 0.022 0.000 1.013 133 A HN 0.068 nan 8.150 nan 0.000 0.493 134 P HA 0.191 nan 4.420 nan 0.000 0.265 134 P C -0.454 176.853 177.300 0.013 0.000 1.187 134 P CA 0.536 63.664 63.100 0.046 0.000 0.766 134 P CB 0.682 32.397 31.700 0.025 0.000 0.820 135 S N 0.609 116.306 115.700 -0.005 0.000 2.579 135 S HA 0.760 5.231 4.470 0.001 0.000 0.272 135 S C -0.951 173.523 174.600 -0.211 0.000 1.141 135 S CA -0.621 57.497 58.200 -0.136 0.000 0.843 135 S CB 1.965 64.989 63.200 -0.295 0.000 1.122 135 S HN 0.492 nan 8.310 nan 0.000 0.468 136 A N 0.996 123.647 122.820 -0.281 0.000 2.306 136 A HA 0.834 5.155 4.320 0.001 0.000 0.330 136 A C -1.761 175.435 177.584 -0.647 0.000 1.146 136 A CA -0.399 51.430 52.037 -0.347 0.000 0.827 136 A CB 0.374 19.322 19.000 -0.087 0.000 1.178 136 A HN 0.681 nan 8.150 nan 0.000 0.490 137 Y N -0.042 119.966 120.300 -0.488 0.000 2.376 137 Y HA 0.654 5.204 4.550 0.000 0.000 0.340 137 Y C -0.911 174.622 175.900 -0.612 0.000 0.965 137 Y CA -0.459 57.430 58.100 -0.351 0.000 1.078 137 Y CB 1.902 40.250 38.460 -0.187 0.000 1.193 137 Y HN 0.538 nan 8.280 nan 0.000 0.452 138 F N 0.572 120.612 119.950 0.149 0.000 2.556 138 F HA 0.620 5.148 4.527 0.001 0.000 0.314 138 F C -0.231 175.488 175.800 -0.135 0.000 1.106 138 F CA -0.934 57.030 58.000 -0.060 0.000 0.911 138 F CB 2.458 41.332 39.000 -0.210 0.000 1.190 138 F HN 0.221 nan 8.300 nan 0.000 0.448 139 T N 3.360 117.850 114.554 -0.106 0.000 2.812 139 T HA 0.552 4.903 4.350 0.001 0.000 0.282 139 T C -0.989 173.476 174.700 -0.393 0.000 0.990 139 T CA -0.486 61.520 62.100 -0.156 0.000 0.960 139 T CB 0.537 69.340 68.868 -0.109 0.000 0.948 139 T HN 0.170 nan 8.240 nan 0.000 0.438 140 F N 1.790 121.689 119.950 -0.085 0.000 2.404 140 F HA 0.443 4.970 4.527 0.001 0.000 0.339 140 F C 1.114 176.855 175.800 -0.097 0.000 1.105 140 F CA -0.697 57.245 58.000 -0.096 0.000 1.087 140 F CB 1.401 40.351 39.000 -0.084 0.000 1.143 140 F HN 0.324 nan 8.300 nan 0.000 0.491 141 T N 3.203 117.787 114.554 0.051 0.000 2.756 141 T HA 0.158 4.509 4.350 0.001 0.000 0.290 141 T C -0.459 174.264 174.700 0.039 0.000 0.985 141 T CA -0.663 61.440 62.100 0.005 0.000 0.955 141 T CB 0.500 69.353 68.868 -0.025 0.000 0.930 141 T HN 0.596 nan 8.240 nan 0.000 0.451 142 D N 2.815 123.225 120.400 0.017 0.000 2.702 142 D HA -0.221 4.420 4.640 0.001 0.000 0.233 142 D C 1.265 177.597 176.300 0.053 0.000 1.164 142 D CA 1.708 55.723 54.000 0.024 0.000 0.638 142 D CB -1.116 39.694 40.800 0.017 0.000 1.041 142 D HN 1.224 nan 8.370 nan 0.000 0.422 143 G N -0.970 107.884 108.800 0.091 0.000 2.175 143 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 143 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 143 G C 0.134 175.142 174.900 0.181 0.000 0.982 143 G CA 0.353 45.492 45.100 0.064 0.000 0.641 143 G HN 0.315 nan 8.290 nan 0.000 0.527 144 K N -0.053 120.494 120.400 0.245 0.000 2.270 144 K HA 0.595 4.916 4.320 0.001 0.000 0.255 144 K C -0.384 176.296 176.600 0.134 0.000 0.936 144 K CA -1.190 55.226 56.287 0.216 0.000 0.809 144 K CB 2.402 34.950 32.500 0.080 0.000 1.131 144 K HN 0.216 nan 8.250 nan 0.000 0.427 145 L N 3.275 124.468 121.223 -0.050 0.000 2.433 145 L HA 0.076 4.417 4.340 0.001 0.000 0.275 145 L C 0.877 177.584 176.870 -0.271 0.000 1.128 145 L CA 0.968 55.476 54.840 -0.552 0.000 0.875 145 L CB 0.186 41.924 42.059 -0.534 0.000 1.171 145 L HN 0.841 nan 8.230 nan 0.000 0.463 146 T N -0.996 113.402 114.554 -0.260 0.000 2.975 146 T HA 0.330 4.680 4.350 0.001 0.000 0.257 146 T C 0.554 175.185 174.700 -0.115 0.000 1.003 146 T CA 0.006 62.024 62.100 -0.136 0.000 0.932 146 T CB 0.077 68.888 68.868 -0.094 0.000 1.087 146 T HN 0.465 nan 8.240 nan 0.000 0.512 147 S N 1.490 117.104 115.700 -0.143 0.000 2.548 147 S HA 0.714 5.185 4.470 0.001 0.000 0.276 147 S C -1.086 173.501 174.600 -0.021 0.000 1.129 147 S CA -1.123 57.035 58.200 -0.070 0.000 0.931 147 S CB 2.099 65.257 63.200 -0.070 0.000 1.068 147 S HN 0.684 nan 8.310 nan 0.000 0.480 148 R N 0.121 120.640 120.500 0.031 0.000 2.604 148 R HA 0.836 5.176 4.340 0.001 0.000 0.281 148 R C -1.230 175.132 176.300 0.103 0.000 1.020 148 R CA -0.758 55.391 56.100 0.082 0.000 0.899 148 R CB 1.607 32.072 30.300 0.275 0.000 1.205 148 R HN 0.651 nan 8.270 nan 0.000 0.450 149 S N 1.306 117.017 115.700 0.017 0.000 2.588 149 S HA 0.607 5.078 4.470 0.001 0.000 0.269 149 S C -1.380 173.065 174.600 -0.257 0.000 1.157 149 S CA -0.876 57.315 58.200 -0.015 0.000 0.824 149 S CB 2.166 65.338 63.200 -0.047 0.000 1.126 149 S HN 0.871 nan 8.310 nan 0.000 0.464 150 Q N -0.358 119.204 119.800 -0.398 0.000 2.534 150 Q HA 0.820 5.161 4.340 0.001 0.000 0.290 150 Q C -1.375 174.501 176.000 -0.206 0.000 0.991 150 Q CA -0.657 54.916 55.803 -0.383 0.000 0.783 150 Q CB 1.429 29.694 28.738 -0.789 0.000 1.470 150 Q HN 1.238 nan 8.270 nan 0.000 0.406 151 S N 0.571 116.215 115.700 -0.093 0.000 2.540 151 S HA 0.483 4.953 4.470 0.001 0.000 0.275 151 S C -0.476 174.101 174.600 -0.038 0.000 1.123 151 S CA -0.607 57.556 58.200 -0.062 0.000 0.907 151 S CB 1.564 64.744 63.200 -0.032 0.000 1.081 151 S HN 0.697 nan 8.310 nan 0.000 0.476 152 Q N 0.377 120.156 119.800 -0.036 0.000 2.450 152 Q HA -0.170 4.171 4.340 0.001 0.000 0.255 152 Q C -0.377 175.614 176.000 -0.015 0.000 1.003 152 Q CA 0.808 56.600 55.803 -0.017 0.000 1.097 152 Q CB -1.971 26.767 28.738 0.001 0.000 1.544 152 Q HN 0.817 nan 8.270 nan 0.000 0.531 153 L N 1.980 123.182 121.223 -0.035 0.000 2.456 153 L HA 0.205 4.546 4.340 0.001 0.000 0.272 153 L C -0.959 175.912 176.870 0.001 0.000 1.189 153 L CA -1.059 53.772 54.840 -0.016 0.000 0.846 153 L CB -0.106 41.940 42.059 -0.021 0.000 1.111 153 L HN -0.018 nan 8.230 nan 0.000 0.475 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.112 63.100 0.021 0.000 0.800 154 P CB 0.000 31.713 31.700 0.021 0.000 0.726