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 3ct5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYVSNKYLT MSEMKVNAQY ILNYLSSNGW TKQAICGMLG NMQSESTINP DATA SEQUENCE GLWQNLDEGN TSLGFGLVQW TPASNYINWA NSQGLPYKNM DSELKRIIWE DATA SEQUENCE VNNNAQWINL RDMTFKEYIK STKTPRELAM IFLASYERPA NPNQPERGDQ DATA SEQUENCE AEYWYKNLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.168 176.300 -0.220 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.137 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 V N 1.008 120.721 119.914 -0.336 0.000 3.078 2 V HA 0.682 4.801 4.120 -0.002 0.000 0.311 2 V C -1.702 174.154 176.094 -0.396 0.000 1.138 2 V CA -0.772 61.324 62.300 -0.340 0.000 1.007 2 V CB 2.087 33.644 31.823 -0.444 0.000 1.045 2 V HN 0.780 nan 8.190 nan 0.000 0.432 3 Y N 1.282 121.511 120.300 -0.118 0.000 2.326 3 Y HA 0.746 5.294 4.550 -0.002 0.000 0.337 3 Y C 0.130 175.972 175.900 -0.097 0.000 1.023 3 Y CA -0.527 57.523 58.100 -0.084 0.000 1.143 3 Y CB 1.894 40.320 38.460 -0.057 0.000 1.183 3 Y HN 0.529 nan 8.280 nan 0.000 0.485 4 V N 3.675 123.612 119.914 0.037 0.000 2.488 4 V HA 0.642 4.761 4.120 -0.002 0.000 0.293 4 V C -0.854 175.263 176.094 0.038 0.000 1.027 4 V CA -0.606 61.694 62.300 0.001 0.000 0.862 4 V CB 1.239 33.036 31.823 -0.043 0.000 1.008 4 V HN 0.830 nan 8.190 nan 0.000 0.428 5 S N 2.581 118.307 115.700 0.043 0.000 2.595 5 S HA 0.430 4.898 4.470 -0.002 0.000 0.270 5 S C -0.851 173.786 174.600 0.062 0.000 1.145 5 S CA -0.871 57.368 58.200 0.066 0.000 0.825 5 S CB 1.782 65.019 63.200 0.062 0.000 1.107 5 S HN 0.491 nan 8.310 nan 0.000 0.461 6 N N 1.051 119.812 118.700 0.101 0.000 3.324 6 N HA 0.357 5.096 4.740 -0.002 0.000 0.302 6 N C -0.745 174.735 175.510 -0.051 0.000 1.360 6 N CA -0.126 52.988 53.050 0.105 0.000 1.190 6 N CB -0.463 38.172 38.487 0.246 0.000 1.462 6 N HN 0.652 nan 8.380 nan 0.000 0.532 7 K N 0.990 121.300 120.400 -0.149 0.000 2.546 7 K HA 0.181 4.499 4.320 -0.002 0.000 0.264 7 K C -1.285 175.141 176.600 -0.289 0.000 0.937 7 K CA -0.641 55.517 56.287 -0.215 0.000 0.833 7 K CB 0.934 33.398 32.500 -0.060 0.000 1.378 7 K HN 0.022 nan 8.250 nan 0.000 0.432 8 Y N 2.838 123.150 120.300 0.020 0.000 2.377 8 Y HA 0.181 4.731 4.550 0.001 0.000 0.330 8 Y C 0.453 176.338 175.900 -0.025 0.000 1.108 8 Y CA -0.447 57.652 58.100 -0.001 0.000 1.308 8 Y CB 0.628 39.089 38.460 0.002 0.000 1.216 8 Y HN 0.218 nan 8.280 nan 0.000 0.518 9 L N 3.414 124.696 121.223 0.098 0.000 2.375 9 L HA 0.313 4.652 4.340 -0.002 0.000 0.271 9 L C 0.733 177.604 176.870 0.002 0.000 1.107 9 L CA -0.773 54.059 54.840 -0.014 0.000 0.806 9 L CB 1.105 43.127 42.059 -0.062 0.000 1.146 9 L HN 0.713 nan 8.230 nan 0.000 0.447 10 T N -1.301 113.221 114.554 -0.054 0.000 2.788 10 T HA 0.128 4.476 4.350 -0.002 0.000 0.280 10 T C 0.869 175.567 174.700 -0.003 0.000 0.984 10 T CA -0.637 61.446 62.100 -0.028 0.000 0.972 10 T CB 0.924 69.765 68.868 -0.046 0.000 1.039 10 T HN 0.567 nan 8.240 nan 0.000 0.530 11 M N 1.426 121.036 119.600 0.017 0.000 2.159 11 M HA -0.071 4.407 4.480 -0.002 0.000 0.263 11 M C 2.376 178.758 176.300 0.137 0.000 1.063 11 M CA 2.122 57.466 55.300 0.074 0.000 1.110 11 M CB -0.911 31.696 32.600 0.012 0.000 1.374 11 M HN 0.873 nan 8.290 nan 0.000 0.411 12 S N -0.968 114.771 115.700 0.065 0.000 2.383 12 S HA -0.134 4.335 4.470 -0.002 0.000 0.227 12 S C 1.749 176.361 174.600 0.020 0.000 1.026 12 S CA 1.362 59.605 58.200 0.072 0.000 0.981 12 S CB -0.727 62.493 63.200 0.034 0.000 0.818 12 S HN 0.649 nan 8.310 nan 0.000 0.472 13 E N 1.099 121.219 120.200 -0.134 0.000 2.072 13 E HA -0.004 4.344 4.350 -0.002 0.000 0.191 13 E C 2.185 178.713 176.600 -0.120 0.000 0.985 13 E CA 1.343 57.510 56.400 -0.388 0.000 0.801 13 E CB -0.310 28.927 29.700 -0.772 0.000 0.750 13 E HN 0.525 nan 8.360 nan 0.000 0.452 14 M N 0.692 120.279 119.600 -0.020 0.000 2.149 14 M HA -0.196 4.283 4.480 -0.002 0.000 0.261 14 M C 2.401 178.649 176.300 -0.086 0.000 1.064 14 M CA 1.310 56.606 55.300 -0.007 0.000 1.102 14 M CB -0.180 32.516 32.600 0.161 0.000 1.369 14 M HN -0.034 nan 8.290 nan 0.000 0.408 15 K N 0.314 120.807 120.400 0.155 0.000 2.097 15 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 15 K C 1.679 178.319 176.600 0.067 0.000 1.049 15 K CA 1.239 57.633 56.287 0.178 0.000 0.933 15 K CB 0.024 32.755 32.500 0.385 0.000 0.717 15 K HN 0.146 nan 8.250 nan 0.000 0.442 16 V N 2.004 121.985 119.914 0.113 0.000 2.287 16 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 16 V C 1.884 178.028 176.094 0.083 0.000 1.053 16 V CA 2.048 64.432 62.300 0.140 0.000 1.027 16 V CB -0.658 31.335 31.823 0.284 0.000 0.646 16 V HN 0.402 nan 8.190 nan 0.000 0.447 17 N N 0.415 119.140 118.700 0.042 0.000 2.188 17 N HA -0.084 4.654 4.740 -0.002 0.000 0.184 17 N C 1.821 177.279 175.510 -0.086 0.000 1.018 17 N CA 1.598 54.632 53.050 -0.026 0.000 0.858 17 N CB -0.587 37.865 38.487 -0.059 0.000 0.989 17 N HN 0.490 nan 8.380 nan 0.000 0.426 18 A N 0.521 123.192 122.820 -0.248 0.000 1.898 18 A HA -0.174 4.144 4.320 -0.002 0.000 0.216 18 A C 2.206 179.689 177.584 -0.169 0.000 1.181 18 A CA 1.535 53.341 52.037 -0.385 0.000 0.620 18 A CB -0.637 17.793 19.000 -0.950 0.000 0.819 18 A HN 0.264 nan 8.150 nan 0.000 0.442 19 Q N -1.457 118.303 119.800 -0.067 0.000 2.124 19 Q HA -0.203 4.136 4.340 -0.002 0.000 0.202 19 Q C 1.782 177.796 176.000 0.024 0.000 0.977 19 Q CA 2.141 57.945 55.803 0.001 0.000 0.850 19 Q CB -0.628 28.134 28.738 0.040 0.000 0.901 19 Q HN 0.722 nan 8.270 nan 0.000 0.429 20 Y N 0.068 120.335 120.300 -0.055 0.000 2.128 20 Y HA -0.213 4.336 4.550 -0.001 0.000 0.284 20 Y C 1.731 177.609 175.900 -0.036 0.000 1.154 20 Y CA 2.002 60.081 58.100 -0.035 0.000 1.149 20 Y CB -0.189 38.244 38.460 -0.045 0.000 0.976 20 Y HN 0.169 nan 8.280 nan 0.000 0.505 21 I N -0.318 120.316 120.570 0.106 0.000 2.226 21 I HA -0.330 3.839 4.170 -0.002 0.000 0.245 21 I C 2.590 178.657 176.117 -0.083 0.000 1.100 21 I CA 1.288 62.579 61.300 -0.014 0.000 1.374 21 I CB -0.463 37.481 38.000 -0.092 0.000 1.057 21 I HN 0.330 nan 8.210 nan 0.000 0.413 22 L N 0.810 121.987 121.223 -0.077 0.000 2.046 22 L HA -0.259 4.079 4.340 -0.002 0.000 0.208 22 L C 2.143 178.971 176.870 -0.070 0.000 1.077 22 L CA 2.042 56.846 54.840 -0.060 0.000 0.747 22 L CB -0.499 41.542 42.059 -0.029 0.000 0.896 22 L HN 0.389 nan 8.230 nan 0.000 0.432 23 N N -1.397 117.242 118.700 -0.101 0.000 2.084 23 N HA -0.283 4.456 4.740 -0.002 0.000 0.190 23 N C 1.820 177.240 175.510 -0.150 0.000 1.030 23 N CA 1.497 54.468 53.050 -0.132 0.000 0.849 23 N CB -0.291 38.090 38.487 -0.177 0.000 1.012 23 N HN 0.293 nan 8.380 nan 0.000 0.423 24 Y N 1.701 121.808 120.300 -0.323 0.000 2.114 24 Y HA -0.094 4.455 4.550 -0.001 0.000 0.284 24 Y C 1.991 177.759 175.900 -0.220 0.000 1.143 24 Y CA 1.365 59.294 58.100 -0.285 0.000 1.135 24 Y CB -0.221 38.059 38.460 -0.299 0.000 0.980 24 Y HN 0.001 nan 8.280 nan 0.000 0.499 25 L N -1.217 119.970 121.223 -0.060 0.000 2.217 25 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 25 L C 2.419 179.222 176.870 -0.112 0.000 1.107 25 L CA 1.087 55.771 54.840 -0.261 0.000 0.783 25 L CB -0.560 41.121 42.059 -0.629 0.000 0.919 25 L HN 0.115 nan 8.230 nan 0.000 0.442 26 S N -0.374 115.295 115.700 -0.051 0.000 2.383 26 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 26 S C 2.098 176.689 174.600 -0.015 0.000 1.030 26 S CA 1.616 59.821 58.200 0.008 0.000 1.002 26 S CB -0.145 63.048 63.200 -0.011 0.000 0.829 26 S HN 0.397 nan 8.310 nan 0.000 0.467 27 S N 1.712 117.357 115.700 -0.092 0.000 2.474 27 S HA 0.076 4.545 4.470 -0.002 0.000 0.235 27 S C 1.087 175.642 174.600 -0.075 0.000 0.997 27 S CA 0.461 58.595 58.200 -0.111 0.000 0.949 27 S CB -0.136 62.942 63.200 -0.203 0.000 0.766 27 S HN 0.490 nan 8.310 nan 0.000 0.517 28 N N 0.366 119.047 118.700 -0.033 0.000 2.275 28 N HA 0.216 4.954 4.740 -0.002 0.000 0.236 28 N C 0.844 176.488 175.510 0.223 0.000 1.154 28 N CA 0.517 53.605 53.050 0.063 0.000 0.866 28 N CB 1.127 39.648 38.487 0.057 0.000 1.093 28 N HN 0.473 nan 8.380 nan 0.000 0.515 29 G N 0.402 109.312 108.800 0.184 0.000 2.157 29 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.239 29 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.239 29 G C -0.498 174.548 174.900 0.243 0.000 0.982 29 G CA -0.436 44.764 45.100 0.168 0.000 0.650 29 G HN 0.217 nan 8.290 nan 0.000 0.527 30 W N 1.904 123.200 121.300 -0.006 0.000 2.316 30 W HA 0.609 5.269 4.660 -0.001 0.000 0.321 30 W C 1.238 177.756 176.519 -0.001 0.000 1.203 30 W CA -0.037 57.310 57.345 0.004 0.000 1.214 30 W CB 0.522 30.004 29.460 0.036 0.000 1.169 30 W HN 0.408 nan 8.180 nan 0.000 0.561 31 T N -0.871 113.794 114.554 0.185 0.000 2.860 31 T HA 0.111 4.460 4.350 -0.002 0.000 0.299 31 T C 1.169 175.971 174.700 0.170 0.000 1.045 31 T CA -0.493 61.681 62.100 0.123 0.000 1.071 31 T CB 1.234 70.126 68.868 0.039 0.000 0.985 31 T HN 0.592 nan 8.240 nan 0.000 0.537 32 K N 0.712 121.211 120.400 0.165 0.000 2.063 32 K HA -0.211 4.108 4.320 -0.002 0.000 0.208 32 K C 2.296 179.064 176.600 0.280 0.000 1.048 32 K CA 1.605 58.020 56.287 0.213 0.000 0.928 32 K CB -0.178 32.445 32.500 0.205 0.000 0.713 32 K HN 0.672 nan 8.250 nan 0.000 0.442 33 Q N 0.071 119.999 119.800 0.214 0.000 2.050 33 Q HA -0.113 4.225 4.340 -0.002 0.000 0.202 33 Q C 2.021 178.022 176.000 0.002 0.000 0.980 33 Q CA 1.972 57.792 55.803 0.029 0.000 0.840 33 Q CB -0.298 28.370 28.738 -0.116 0.000 0.898 33 Q HN 0.430 nan 8.270 nan 0.000 0.424 34 A N 0.360 123.158 122.820 -0.037 0.000 1.898 34 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 34 A C 2.109 179.849 177.584 0.260 0.000 1.181 34 A CA 1.270 53.227 52.037 -0.134 0.000 0.620 34 A CB -0.724 18.111 19.000 -0.274 0.000 0.819 34 A HN 0.348 nan 8.150 nan 0.000 0.442 35 I N -0.482 120.281 120.570 0.323 0.000 2.163 35 I HA -0.358 3.811 4.170 -0.002 0.000 0.243 35 I C 2.499 178.701 176.117 0.141 0.000 1.085 35 I CA 1.381 62.831 61.300 0.250 0.000 1.347 35 I CB -0.542 37.546 38.000 0.147 0.000 1.044 35 I HN 0.376 nan 8.210 nan 0.000 0.408 36 C N 0.870 120.277 119.300 0.178 0.000 2.440 36 C HA -0.054 4.405 4.460 -0.002 0.000 0.278 36 C C 3.001 178.091 174.990 0.167 0.000 1.295 36 C CA 0.816 59.959 59.018 0.209 0.000 1.738 36 C CB -1.752 26.193 27.740 0.342 0.000 1.987 36 C HN 0.685 nan 8.230 nan 0.000 0.492 37 G N 0.275 109.161 108.800 0.143 0.000 2.440 37 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.218 37 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.218 37 G C 1.622 176.538 174.900 0.027 0.000 1.154 37 G CA 1.181 46.374 45.100 0.155 0.000 0.767 37 G HN 0.559 nan 8.290 nan 0.000 0.552 38 M N -0.171 119.364 119.600 -0.109 0.000 2.132 38 M HA 0.143 4.622 4.480 -0.002 0.000 0.263 38 M C 2.432 178.525 176.300 -0.344 0.000 1.065 38 M CA 1.078 55.998 55.300 -0.635 0.000 1.122 38 M CB -0.144 32.064 32.600 -0.653 0.000 1.365 38 M HN 0.191 nan 8.290 nan 0.000 0.411 39 L N -0.235 120.898 121.223 -0.149 0.000 2.079 39 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 39 L C 2.569 179.461 176.870 0.035 0.000 1.081 39 L CA 1.317 56.078 54.840 -0.132 0.000 0.752 39 L CB -1.323 40.621 42.059 -0.192 0.000 0.896 39 L HN 0.521 nan 8.230 nan 0.000 0.433 40 G N -0.433 108.462 108.800 0.157 0.000 2.422 40 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.218 40 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.218 40 G C 1.420 176.383 174.900 0.105 0.000 1.146 40 G CA 0.666 45.894 45.100 0.213 0.000 0.769 40 G HN 0.364 nan 8.290 nan 0.000 0.547 41 N N 0.181 118.897 118.700 0.026 0.000 2.135 41 N HA -0.027 4.711 4.740 -0.002 0.000 0.186 41 N C 2.388 177.895 175.510 -0.004 0.000 1.027 41 N CA 1.042 54.111 53.050 0.030 0.000 0.849 41 N CB -0.221 38.315 38.487 0.081 0.000 1.002 41 N HN 0.291 nan 8.380 nan 0.000 0.425 42 M N 1.080 120.634 119.600 -0.076 0.000 2.202 42 M HA -0.202 4.277 4.480 -0.002 0.000 0.262 42 M C 2.346 178.623 176.300 -0.039 0.000 1.063 42 M CA 1.316 56.557 55.300 -0.098 0.000 1.097 42 M CB -0.260 32.236 32.600 -0.173 0.000 1.382 42 M HN 0.180 nan 8.290 nan 0.000 0.413 43 Q N 0.014 119.830 119.800 0.027 0.000 2.084 43 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 43 Q C 1.888 177.923 176.000 0.058 0.000 0.978 43 Q CA 2.031 57.889 55.803 0.092 0.000 0.844 43 Q CB 0.065 28.953 28.738 0.251 0.000 0.898 43 Q HN 0.395 nan 8.270 nan 0.000 0.426 44 S N 0.450 116.176 115.700 0.044 0.000 2.387 44 S HA -0.091 4.378 4.470 -0.002 0.000 0.226 44 S C 1.620 176.234 174.600 0.022 0.000 1.026 44 S CA 0.958 59.171 58.200 0.023 0.000 0.972 44 S CB -0.094 63.118 63.200 0.020 0.000 0.814 44 S HN 0.400 nan 8.310 nan 0.000 0.477 45 E N 1.346 121.553 120.200 0.013 0.000 2.072 45 E HA -0.043 4.305 4.350 -0.002 0.000 0.191 45 E C 1.730 178.346 176.600 0.027 0.000 0.985 45 E CA 1.466 57.869 56.400 0.004 0.000 0.801 45 E CB -0.140 29.536 29.700 -0.039 0.000 0.750 45 E HN 0.628 nan 8.360 nan 0.000 0.452 46 S N -1.672 114.039 115.700 0.018 0.000 2.904 46 S HA 0.010 4.478 4.470 -0.002 0.000 0.260 46 S C 0.450 175.088 174.600 0.063 0.000 1.000 46 S CA 0.513 58.728 58.200 0.025 0.000 1.274 46 S CB -0.096 63.047 63.200 -0.095 0.000 1.196 46 S HN 0.113 nan 8.310 nan 0.000 0.678 47 T N 1.848 116.452 114.554 0.083 0.000 3.946 47 T HA -0.259 4.090 4.350 -0.002 0.000 0.356 47 T C 0.491 175.193 174.700 0.005 0.000 0.758 47 T CA 0.755 62.901 62.100 0.078 0.000 1.911 47 T CB -3.111 65.845 68.868 0.146 0.000 1.835 47 T HN 1.496 nan 8.240 nan 0.000 0.807 48 I N -2.389 118.151 120.570 -0.049 0.000 6.572 48 I HA -0.236 3.933 4.170 -0.002 0.000 0.126 48 I C 0.328 176.380 176.117 -0.109 0.000 1.771 48 I CA 0.941 62.169 61.300 -0.119 0.000 2.241 48 I CB -1.852 36.029 38.000 -0.199 0.000 3.401 48 I HN 0.662 nan 8.210 nan 0.000 0.227 49 N N 2.234 120.871 118.700 -0.106 0.000 2.479 49 N HA 0.361 5.099 4.740 -0.002 0.000 0.261 49 N C -1.586 173.813 175.510 -0.186 0.000 0.979 49 N CA -2.338 50.648 53.050 -0.107 0.000 0.930 49 N CB 1.753 40.192 38.487 -0.079 0.000 1.172 49 N HN -0.167 nan 8.380 nan 0.000 0.499 50 P HA 0.039 nan 4.420 nan 0.000 0.225 50 P C 0.930 178.015 177.300 -0.358 0.000 1.148 50 P CA 0.757 63.714 63.100 -0.238 0.000 0.779 50 P CB 0.235 31.853 31.700 -0.137 0.000 0.780 51 G N -1.176 107.495 108.800 -0.214 0.000 3.042 51 G HA2 0.068 4.027 3.960 -0.002 0.000 0.212 51 G HA3 0.068 4.027 3.960 -0.002 0.000 0.212 51 G C 0.135 174.966 174.900 -0.115 0.000 1.166 51 G CA -0.123 44.929 45.100 -0.079 0.000 0.767 51 G HN 0.250 nan 8.290 nan 0.000 0.546 52 L N 0.829 121.843 121.223 -0.348 0.000 2.276 52 L HA 0.576 4.915 4.340 -0.002 0.000 0.286 52 L C -0.703 176.072 176.870 -0.157 0.000 1.061 52 L CA -1.107 53.635 54.840 -0.163 0.000 0.807 52 L CB 0.813 42.773 42.059 -0.164 0.000 1.177 52 L HN 0.132 nan 8.230 nan 0.000 0.429 53 W N 3.772 125.146 121.300 0.124 0.000 2.376 53 W HA 0.361 5.016 4.660 -0.008 0.000 0.322 53 W C 0.107 176.701 176.519 0.126 0.000 1.160 53 W CA -0.238 57.248 57.345 0.235 0.000 1.218 53 W CB 0.753 30.364 29.460 0.251 0.000 1.205 53 W HN 0.451 nan 8.180 nan 0.000 0.559 54 Q N 2.449 122.472 119.800 0.371 0.000 2.304 54 Q HA -0.118 4.221 4.340 -0.002 0.000 0.301 54 Q C 0.464 176.613 176.000 0.249 0.000 1.063 54 Q CA 1.205 57.164 55.803 0.259 0.000 0.947 54 Q CB -0.133 28.737 28.738 0.221 0.000 1.201 54 Q HN 0.751 nan 8.270 nan 0.000 0.389 55 N N 2.619 121.452 118.700 0.221 0.000 2.778 55 N HA -0.258 4.481 4.740 -0.002 0.000 0.249 55 N C -0.444 175.169 175.510 0.171 0.000 1.069 55 N CA 0.532 53.699 53.050 0.194 0.000 0.831 55 N CB -1.101 37.471 38.487 0.140 0.000 1.142 55 N HN 0.742 nan 8.380 nan 0.000 0.573 56 L N -1.990 119.332 121.223 0.165 0.000 4.040 56 L HA -0.236 4.103 4.340 -0.002 0.000 0.410 56 L C -0.084 176.842 176.870 0.094 0.000 1.187 56 L CA 0.769 55.672 54.840 0.105 0.000 0.956 56 L CB -1.244 40.828 42.059 0.021 0.000 2.022 56 L HN 0.325 nan 8.230 nan 0.000 0.897 57 D N 1.835 122.312 120.400 0.129 0.000 2.517 57 D HA 0.145 4.784 4.640 -0.002 0.000 0.220 57 D C 0.579 176.750 176.300 -0.216 0.000 1.158 57 D CA -0.011 53.994 54.000 0.009 0.000 0.992 57 D CB 0.367 41.202 40.800 0.058 0.000 1.058 57 D HN 0.292 nan 8.370 nan 0.000 0.516 58 E N 1.160 121.101 120.200 -0.431 0.000 2.415 58 E HA 0.268 4.617 4.350 -0.002 0.000 0.263 58 E C 1.072 177.002 176.600 -1.117 0.000 0.995 58 E CA 0.624 56.357 56.400 -1.111 0.000 0.915 58 E CB 0.263 29.632 29.700 -0.552 0.000 0.951 58 E HN 0.645 nan 8.360 nan 0.000 0.449 59 G N 4.085 111.712 108.800 -1.956 0.000 2.175 59 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.244 59 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.244 59 G C 0.164 174.742 174.900 -0.537 0.000 0.982 59 G CA 0.177 44.681 45.100 -0.992 0.000 0.641 59 G HN 0.604 nan 8.290 nan 0.000 0.527 60 N N 1.575 120.011 118.700 -0.440 0.000 2.602 60 N HA 0.352 5.091 4.740 -0.002 0.000 0.238 60 N C 1.626 177.290 175.510 0.256 0.000 1.084 60 N CA 0.636 53.669 53.050 -0.028 0.000 0.952 60 N CB 0.611 39.112 38.487 0.022 0.000 1.244 60 N HN 0.387 nan 8.380 nan 0.000 0.512 61 T N -1.048 113.632 114.554 0.210 0.000 3.160 61 T HA -0.076 4.272 4.350 -0.002 0.000 0.257 61 T C 1.510 176.313 174.700 0.173 0.000 1.147 61 T CA 0.746 63.000 62.100 0.258 0.000 1.064 61 T CB -0.257 68.677 68.868 0.111 0.000 0.949 61 T HN 0.338 nan 8.240 nan 0.000 0.526 62 S N 0.244 116.032 115.700 0.146 0.000 2.528 62 S HA 0.316 4.785 4.470 -0.002 0.000 0.219 62 S C 0.699 175.385 174.600 0.143 0.000 0.985 62 S CA -0.540 57.729 58.200 0.116 0.000 0.914 62 S CB -0.408 62.840 63.200 0.079 0.000 0.776 62 S HN 0.529 nan 8.310 nan 0.000 0.526 63 L N 0.414 121.757 121.223 0.200 0.000 2.491 63 L HA 0.657 4.996 4.340 -0.002 0.000 0.264 63 L C 1.118 178.141 176.870 0.256 0.000 1.053 63 L CA -1.027 53.938 54.840 0.209 0.000 0.858 63 L CB 0.106 42.297 42.059 0.220 0.000 1.519 63 L HN 0.248 nan 8.230 nan 0.000 0.508 64 G N -0.429 108.511 108.800 0.234 0.000 2.483 64 G HA2 0.352 4.311 3.960 -0.002 0.000 0.248 64 G HA3 0.352 4.311 3.960 -0.002 0.000 0.248 64 G C -1.417 173.649 174.900 0.276 0.000 1.248 64 G CA 0.107 45.340 45.100 0.223 0.000 0.838 64 G HN 0.367 nan 8.290 nan 0.000 0.566 65 F N 0.888 120.868 119.950 0.050 0.000 2.601 65 F HA 0.610 5.138 4.527 0.003 0.000 0.309 65 F C 0.474 176.289 175.800 0.026 0.000 1.089 65 F CA 0.718 58.633 58.000 -0.141 0.000 0.940 65 F CB 1.747 40.481 39.000 -0.443 0.000 1.273 65 F HN 1.348 nan 8.300 nan 0.000 0.450 66 G N 3.873 111.983 108.800 -1.150 0.000 2.725 66 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.220 66 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.220 66 G C 0.359 175.034 174.900 -0.375 0.000 1.357 66 G CA -0.286 44.332 45.100 -0.804 0.000 0.866 66 G HN 1.008 nan 8.290 nan 0.000 0.548 67 L N -0.145 120.917 121.223 -0.268 0.000 2.043 67 L HA -0.107 4.232 4.340 -0.002 0.000 0.212 67 L C 2.857 179.536 176.870 -0.318 0.000 1.075 67 L CA 2.452 57.132 54.840 -0.267 0.000 0.752 67 L CB -0.596 41.334 42.059 -0.216 0.000 0.891 67 L HN 1.031 nan 8.230 nan 0.000 0.432 68 V N -5.031 114.560 119.914 -0.539 0.000 3.483 68 V HA 0.190 4.309 4.120 -0.002 0.000 0.301 68 V C 0.485 176.354 176.094 -0.375 0.000 1.389 68 V CA -0.458 61.559 62.300 -0.472 0.000 1.101 68 V CB 0.231 31.694 31.823 -0.601 0.000 0.971 68 V HN 0.480 nan 8.190 nan 0.000 0.434 69 Q N -0.034 119.587 119.800 -0.299 0.000 2.459 69 Q HA -0.188 4.150 4.340 -0.002 0.000 0.322 69 Q C -0.499 175.488 176.000 -0.021 0.000 1.427 69 Q CA 0.860 56.610 55.803 -0.089 0.000 0.861 69 Q CB -1.574 27.145 28.738 -0.031 0.000 1.137 69 Q HN 0.870 nan 8.270 nan 0.000 0.394 70 W N 0.867 122.199 121.300 0.053 0.000 2.476 70 W HA 0.021 4.681 4.660 0.000 0.000 0.338 70 W C 0.470 177.045 176.519 0.092 0.000 1.328 70 W CA 0.681 58.075 57.345 0.082 0.000 1.300 70 W CB 0.219 29.755 29.460 0.126 0.000 1.252 70 W HN 0.060 nan 8.180 nan 0.000 0.568 71 T N 5.762 120.458 114.554 0.236 0.000 2.906 71 T HA 0.238 4.587 4.350 -0.002 0.000 0.302 71 T C -1.950 172.828 174.700 0.131 0.000 1.002 71 T CA -1.060 61.139 62.100 0.165 0.000 0.988 71 T CB 1.992 70.923 68.868 0.104 0.000 0.972 71 T HN 0.120 nan 8.240 nan 0.000 0.447 72 P HA 0.336 nan 4.420 nan 0.000 0.275 72 P C 0.865 178.278 177.300 0.189 0.000 1.228 72 P CA -0.470 62.717 63.100 0.145 0.000 0.786 72 P CB 0.867 32.628 31.700 0.103 0.000 0.927 73 A N 2.885 125.832 122.820 0.212 0.000 1.986 73 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 73 A C 2.251 179.898 177.584 0.105 0.000 1.171 73 A CA 2.413 54.580 52.037 0.217 0.000 0.640 73 A CB -1.663 17.427 19.000 0.150 0.000 0.811 73 A HN 0.706 nan 8.150 nan 0.000 0.451 74 S N 0.345 116.078 115.700 0.056 0.000 2.402 74 S HA -0.290 4.179 4.470 -0.002 0.000 0.233 74 S C 1.573 176.169 174.600 -0.006 0.000 1.030 74 S CA 1.616 59.808 58.200 -0.013 0.000 1.003 74 S CB -1.131 62.068 63.200 -0.002 0.000 0.813 74 S HN 0.754 nan 8.310 nan 0.000 0.477 75 N N 0.146 118.883 118.700 0.061 0.000 2.137 75 N HA -0.176 4.563 4.740 -0.002 0.000 0.190 75 N C 1.661 177.156 175.510 -0.025 0.000 1.017 75 N CA 1.805 54.889 53.050 0.057 0.000 0.859 75 N CB -0.275 38.297 38.487 0.142 0.000 1.002 75 N HN 0.727 nan 8.380 nan 0.000 0.428 76 Y N 0.956 121.129 120.300 -0.213 0.000 2.343 76 Y HA 0.155 4.705 4.550 -0.001 0.000 0.294 76 Y C 2.004 177.796 175.900 -0.180 0.000 1.122 76 Y CA 0.560 58.404 58.100 -0.427 0.000 1.173 76 Y CB 0.009 37.955 38.460 -0.857 0.000 1.077 76 Y HN -0.082 nan 8.280 nan 0.000 0.542 77 I N 1.077 121.374 120.570 -0.456 0.000 2.226 77 I HA -0.332 3.837 4.170 -0.002 0.000 0.245 77 I C 1.783 177.657 176.117 -0.406 0.000 1.100 77 I CA 1.831 62.777 61.300 -0.590 0.000 1.374 77 I CB -0.611 37.049 38.000 -0.566 0.000 1.057 77 I HN 0.383 nan 8.210 nan 0.000 0.413 78 N N -0.054 118.496 118.700 -0.250 0.000 2.104 78 N HA -0.276 4.463 4.740 -0.002 0.000 0.190 78 N C 1.739 177.142 175.510 -0.178 0.000 1.024 78 N CA 1.593 54.539 53.050 -0.172 0.000 0.853 78 N CB -0.263 38.168 38.487 -0.093 0.000 1.008 78 N HN 0.418 nan 8.380 nan 0.000 0.424 79 W N 1.943 123.006 121.300 -0.394 0.000 2.379 79 W HA -0.070 4.590 4.660 -0.000 0.000 0.307 79 W C 2.461 178.729 176.519 -0.419 0.000 1.200 79 W CA 1.685 58.769 57.345 -0.435 0.000 1.297 79 W CB -0.374 28.748 29.460 -0.562 0.000 1.140 79 W HN 0.003 nan 8.180 nan 0.000 0.507 80 A N 0.962 123.547 122.820 -0.392 0.000 1.865 80 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 80 A C 1.902 179.228 177.584 -0.430 0.000 1.191 80 A CA 2.156 53.889 52.037 -0.506 0.000 0.623 80 A CB -1.211 17.528 19.000 -0.434 0.000 0.826 80 A HN 0.453 nan 8.150 nan 0.000 0.444 81 N N 0.371 118.878 118.700 -0.321 0.000 2.069 81 N HA -0.106 4.633 4.740 -0.002 0.000 0.191 81 N C 1.949 177.307 175.510 -0.253 0.000 1.031 81 N CA 1.714 54.627 53.050 -0.228 0.000 0.852 81 N CB -0.577 37.799 38.487 -0.184 0.000 1.018 81 N HN 0.454 nan 8.380 nan 0.000 0.423 82 S N 0.805 116.324 115.700 -0.301 0.000 2.419 82 S HA -0.041 4.427 4.470 -0.002 0.000 0.233 82 S C 1.548 175.940 174.600 -0.347 0.000 1.016 82 S CA 0.800 58.834 58.200 -0.278 0.000 0.974 82 S CB -0.009 63.042 63.200 -0.248 0.000 0.786 82 S HN 0.337 nan 8.310 nan 0.000 0.492 83 Q N -0.001 119.474 119.800 -0.542 0.000 2.403 83 Q HA 0.196 4.535 4.340 -0.002 0.000 0.203 83 Q C 1.268 177.058 176.000 -0.350 0.000 0.932 83 Q CA 0.457 55.927 55.803 -0.555 0.000 0.945 83 Q CB 0.079 28.195 28.738 -1.036 0.000 1.045 83 Q HN 0.625 nan 8.270 nan 0.000 0.511 84 G N 1.255 109.889 108.800 -0.277 0.000 2.176 84 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.252 84 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.252 84 G C -0.107 174.701 174.900 -0.153 0.000 1.024 84 G CA 0.168 45.163 45.100 -0.175 0.000 0.755 84 G HN 0.271 nan 8.290 nan 0.000 0.507 85 L N 1.040 122.144 121.223 -0.199 0.000 2.325 85 L HA 0.517 4.856 4.340 -0.002 0.000 0.278 85 L C -1.636 175.190 176.870 -0.073 0.000 1.023 85 L CA -2.483 52.283 54.840 -0.124 0.000 0.811 85 L CB 1.793 43.767 42.059 -0.142 0.000 1.249 85 L HN -0.073 nan 8.230 nan 0.000 0.431 86 P HA -0.013 nan 4.420 nan 0.000 0.271 86 P C -0.248 177.054 177.300 0.004 0.000 1.226 86 P CA -0.128 62.955 63.100 -0.029 0.000 0.765 86 P CB 0.419 32.090 31.700 -0.050 0.000 0.835 87 Y N 2.860 123.144 120.300 -0.026 0.000 2.263 87 Y HA 0.058 4.601 4.550 -0.012 0.000 0.292 87 Y C 1.048 177.113 175.900 0.275 0.000 1.130 87 Y CA 0.719 58.829 58.100 0.017 0.000 1.179 87 Y CB -0.238 38.097 38.460 -0.209 0.000 0.998 87 Y HN 0.125 nan 8.280 nan 0.000 0.532 88 K N 2.625 122.660 120.400 -0.608 0.000 2.180 88 K HA 0.126 4.445 4.320 -0.002 0.000 0.250 88 K C -1.111 175.448 176.600 -0.069 0.000 1.135 88 K CA -0.123 56.016 56.287 -0.247 0.000 1.037 88 K CB -0.516 31.708 32.500 -0.460 0.000 1.624 88 K HN 0.459 nan 8.250 nan 0.000 0.382 89 N N 4.036 122.761 118.700 0.041 0.000 2.635 89 N HA -0.010 4.729 4.740 -0.002 0.000 0.260 89 N C 0.229 175.737 175.510 -0.003 0.000 1.078 89 N CA -0.289 52.759 53.050 -0.005 0.000 1.012 89 N CB 1.258 39.745 38.487 0.000 0.000 1.677 89 N HN 0.312 nan 8.380 nan 0.000 0.514 90 M N 2.940 122.486 119.600 -0.089 0.000 2.073 90 M HA -0.086 4.393 4.480 -0.002 0.000 0.258 90 M C 0.766 176.997 176.300 -0.115 0.000 1.070 90 M CA 2.133 57.349 55.300 -0.140 0.000 1.103 90 M CB -0.425 31.996 32.600 -0.298 0.000 1.321 90 M HN 0.559 nan 8.290 nan 0.000 0.405 91 D N -0.503 119.839 120.400 -0.096 0.000 2.144 91 D HA -0.102 4.537 4.640 -0.002 0.000 0.199 91 D C 2.068 178.376 176.300 0.013 0.000 0.984 91 D CA 1.589 55.523 54.000 -0.110 0.000 0.834 91 D CB -0.351 40.469 40.800 0.035 0.000 0.955 91 D HN 0.400 nan 8.370 nan 0.000 0.465 92 S N 0.464 116.225 115.700 0.102 0.000 2.368 92 S HA -0.144 4.325 4.470 -0.002 0.000 0.225 92 S C 1.790 176.580 174.600 0.316 0.000 1.030 92 S CA 0.923 59.272 58.200 0.249 0.000 0.999 92 S CB -0.133 63.233 63.200 0.276 0.000 0.844 92 S HN 0.384 nan 8.310 nan 0.000 0.459 93 E N 0.897 121.189 120.200 0.153 0.000 2.106 93 E HA -0.035 4.313 4.350 -0.002 0.000 0.192 93 E C 2.007 178.684 176.600 0.128 0.000 0.984 93 E CA 0.747 57.157 56.400 0.015 0.000 0.806 93 E CB -0.250 29.459 29.700 0.015 0.000 0.750 93 E HN 0.418 nan 8.360 nan 0.000 0.458 94 L N 0.936 122.164 121.223 0.009 0.000 2.083 94 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 94 L C 2.326 179.262 176.870 0.109 0.000 1.083 94 L CA 1.191 55.999 54.840 -0.052 0.000 0.752 94 L CB -0.330 41.468 42.059 -0.436 0.000 0.899 94 L HN 0.039 nan 8.230 nan 0.000 0.433 95 K N -0.114 120.396 120.400 0.183 0.000 2.097 95 K HA -0.223 4.095 4.320 -0.002 0.000 0.206 95 K C 2.215 178.992 176.600 0.297 0.000 1.049 95 K CA 1.215 57.710 56.287 0.348 0.000 0.933 95 K CB -0.139 32.634 32.500 0.454 0.000 0.717 95 K HN 0.034 nan 8.250 nan 0.000 0.442 96 R N 1.699 122.234 120.500 0.058 0.000 2.091 96 R HA -0.080 4.259 4.340 -0.002 0.000 0.238 96 R C 1.822 178.189 176.300 0.113 0.000 1.136 96 R CA 1.458 57.289 56.100 -0.449 0.000 0.959 96 R CB -0.525 29.430 30.300 -0.576 0.000 0.856 96 R HN 0.179 nan 8.270 nan 0.000 0.437 97 I N -0.136 120.639 120.570 0.342 0.000 2.226 97 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 97 I C 2.139 178.510 176.117 0.423 0.000 1.100 97 I CA 1.262 62.867 61.300 0.508 0.000 1.374 97 I CB -0.241 38.027 38.000 0.446 0.000 1.057 97 I HN 0.160 nan 8.210 nan 0.000 0.413 98 I N -0.420 120.355 120.570 0.343 0.000 2.226 98 I HA -0.306 3.863 4.170 -0.002 0.000 0.245 98 I C 2.445 178.728 176.117 0.276 0.000 1.100 98 I CA 1.591 63.082 61.300 0.317 0.000 1.374 98 I CB -0.343 37.844 38.000 0.311 0.000 1.057 98 I HN 0.404 nan 8.210 nan 0.000 0.413 99 W N 2.167 123.533 121.300 0.109 0.000 2.363 99 W HA -0.217 4.445 4.660 0.003 0.000 0.296 99 W C 2.302 178.849 176.519 0.047 0.000 1.212 99 W CA 1.609 59.002 57.345 0.080 0.000 1.260 99 W CB 0.008 29.485 29.460 0.028 0.000 1.131 99 W HN 0.072 nan 8.180 nan 0.000 0.530 100 E N -0.368 120.073 120.200 0.402 0.000 2.072 100 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 100 E C 2.090 178.717 176.600 0.046 0.000 0.985 100 E CA 1.838 58.437 56.400 0.331 0.000 0.801 100 E CB -0.494 29.601 29.700 0.659 0.000 0.750 100 E HN 0.151 nan 8.360 nan 0.000 0.452 101 V N 2.101 121.890 119.914 -0.208 0.000 2.343 101 V HA -0.256 3.863 4.120 -0.002 0.000 0.247 101 V C 1.907 177.825 176.094 -0.293 0.000 1.051 101 V CA 1.582 63.532 62.300 -0.584 0.000 1.036 101 V CB -0.489 30.884 31.823 -0.749 0.000 0.654 101 V HN 0.309 nan 8.190 nan 0.000 0.451 102 N N 0.779 119.354 118.700 -0.208 0.000 2.309 102 N HA -0.100 4.639 4.740 -0.002 0.000 0.182 102 N C 1.126 176.479 175.510 -0.262 0.000 1.018 102 N CA 1.414 54.346 53.050 -0.196 0.000 0.876 102 N CB -0.201 38.204 38.487 -0.137 0.000 0.972 102 N HN 0.623 nan 8.380 nan 0.000 0.434 103 N N 0.496 118.960 118.700 -0.393 0.000 2.204 103 N HA 0.035 4.774 4.740 -0.002 0.000 0.219 103 N C -0.597 174.767 175.510 -0.243 0.000 1.151 103 N CA -0.183 52.605 53.050 -0.437 0.000 0.867 103 N CB 0.307 38.237 38.487 -0.928 0.000 1.043 103 N HN -0.022 nan 8.380 nan 0.000 0.516 104 N N 0.876 119.500 118.700 -0.127 0.000 2.705 104 N HA -0.230 4.509 4.740 -0.002 0.000 0.255 104 N C -1.102 174.456 175.510 0.079 0.000 1.008 104 N CA 0.623 53.684 53.050 0.017 0.000 0.742 104 N CB -0.959 37.535 38.487 0.011 0.000 0.906 104 N HN 0.423 nan 8.380 nan 0.000 0.541 105 A N 0.236 123.130 122.820 0.123 0.000 2.299 105 A HA 0.708 5.027 4.320 -0.002 0.000 0.332 105 A C 1.115 178.865 177.584 0.276 0.000 1.131 105 A CA 0.810 52.965 52.037 0.196 0.000 0.844 105 A CB 1.042 20.213 19.000 0.285 0.000 1.251 105 A HN 0.608 nan 8.150 nan 0.000 0.486 106 Q N -0.885 119.001 119.800 0.143 0.000 3.582 106 Q HA -0.166 4.173 4.340 -0.002 0.000 0.212 106 Q C 0.021 175.930 176.000 -0.151 0.000 2.682 106 Q CA 2.329 58.084 55.803 -0.080 0.000 0.372 106 Q CB -1.410 27.169 28.738 -0.265 0.000 0.312 106 Q HN 0.868 nan 8.270 nan 0.000 0.562 107 W N 2.202 123.380 121.300 -0.204 0.000 2.266 107 W HA 0.533 5.191 4.660 -0.003 0.000 0.317 107 W C -0.342 176.083 176.519 -0.157 0.000 1.310 107 W CA 0.002 57.187 57.345 -0.267 0.000 1.207 107 W CB 0.066 29.404 29.460 -0.203 0.000 1.199 107 W HN 0.305 nan 8.180 nan 0.000 0.544 108 I N 6.007 126.347 120.570 -0.383 0.000 2.436 108 I HA 0.033 4.202 4.170 -0.002 0.000 0.289 108 I C 0.293 176.220 176.117 -0.316 0.000 1.010 108 I CA -0.788 60.382 61.300 -0.217 0.000 1.098 108 I CB 1.570 39.445 38.000 -0.208 0.000 1.266 108 I HN 0.301 nan 8.210 nan 0.000 0.434 109 N N 7.046 125.736 118.700 -0.015 0.000 2.605 109 N HA 0.209 4.948 4.740 -0.002 0.000 0.258 109 N C 0.265 175.763 175.510 -0.020 0.000 1.156 109 N CA 0.206 53.301 53.050 0.075 0.000 1.008 109 N CB 0.411 39.023 38.487 0.208 0.000 1.354 109 N HN 0.626 nan 8.380 nan 0.000 0.509 110 L N 1.572 122.726 121.223 -0.115 0.000 2.554 110 L HA 0.255 4.594 4.340 -0.002 0.000 0.225 110 L C 1.160 177.999 176.870 -0.051 0.000 1.104 110 L CA 0.178 54.959 54.840 -0.097 0.000 0.866 110 L CB 0.240 42.206 42.059 -0.156 0.000 1.047 110 L HN 0.187 nan 8.230 nan 0.000 0.468 111 R N -0.149 120.341 120.500 -0.016 0.000 2.629 111 R HA 0.113 4.452 4.340 -0.002 0.000 0.408 111 R C -0.340 176.003 176.300 0.071 0.000 1.057 111 R CA -0.085 56.028 56.100 0.023 0.000 1.119 111 R CB -0.114 30.200 30.300 0.022 0.000 1.403 111 R HN 0.015 nan 8.270 nan 0.000 0.576 112 D N 1.233 121.679 120.400 0.076 0.000 2.701 112 D HA -0.223 4.416 4.640 -0.002 0.000 0.235 112 D C -0.715 175.659 176.300 0.123 0.000 1.155 112 D CA 0.982 55.034 54.000 0.087 0.000 0.649 112 D CB -0.667 40.166 40.800 0.055 0.000 1.050 112 D HN 0.348 nan 8.370 nan 0.000 0.425 113 M N 0.836 120.559 119.600 0.204 0.000 2.271 113 M HA 0.309 4.788 4.480 -0.002 0.000 0.285 113 M C -0.250 176.272 176.300 0.370 0.000 1.059 113 M CA -0.490 54.962 55.300 0.253 0.000 0.940 113 M CB 1.613 34.402 32.600 0.314 0.000 1.636 113 M HN 0.120 nan 8.290 nan 0.000 0.460 114 T N 1.132 115.777 114.554 0.152 0.000 2.849 114 T HA 0.267 4.615 4.350 -0.002 0.000 0.284 114 T C 0.790 175.178 174.700 -0.519 0.000 1.004 114 T CA -0.542 61.536 62.100 -0.037 0.000 1.021 114 T CB 0.678 69.512 68.868 -0.056 0.000 1.013 114 T HN 0.584 nan 8.240 nan 0.000 0.527 115 F N 1.376 120.467 119.950 -1.430 0.000 2.126 115 F HA 0.014 4.540 4.527 -0.003 0.000 0.299 115 F C 2.252 177.639 175.800 -0.688 0.000 1.096 115 F CA 1.214 58.293 58.000 -1.534 0.000 1.255 115 F CB -0.731 37.611 39.000 -1.096 0.000 0.997 115 F HN 0.661 nan 8.300 nan 0.000 0.479 116 K N -0.094 120.133 120.400 -0.288 0.000 2.097 116 K HA -0.168 4.150 4.320 -0.002 0.000 0.205 116 K C 1.946 178.428 176.600 -0.197 0.000 1.050 116 K CA 1.595 57.727 56.287 -0.257 0.000 0.938 116 K CB -0.209 32.177 32.500 -0.189 0.000 0.718 116 K HN 0.328 nan 8.250 nan 0.000 0.442 117 E N -0.027 120.091 120.200 -0.137 0.000 2.051 117 E HA -0.239 4.110 4.350 -0.002 0.000 0.192 117 E C 1.845 178.397 176.600 -0.081 0.000 0.991 117 E CA 1.289 57.639 56.400 -0.083 0.000 0.799 117 E CB -0.227 29.461 29.700 -0.020 0.000 0.748 117 E HN 0.315 nan 8.360 nan 0.000 0.449 118 Y N 2.002 122.195 120.300 -0.178 0.000 2.081 118 Y HA -0.268 4.281 4.550 -0.002 0.000 0.280 118 Y C 2.222 178.015 175.900 -0.178 0.000 1.163 118 Y CA 2.186 60.223 58.100 -0.106 0.000 1.135 118 Y CB -0.261 38.132 38.460 -0.113 0.000 0.970 118 Y HN 0.094 nan 8.280 nan 0.000 0.498 119 I N -2.139 118.242 120.570 -0.317 0.000 2.830 119 I HA -0.095 4.074 4.170 -0.002 0.000 0.263 119 I C 1.294 177.191 176.117 -0.366 0.000 1.230 119 I CA 1.250 62.180 61.300 -0.616 0.000 1.480 119 I CB -0.256 36.934 38.000 -1.348 0.000 1.095 119 I HN -0.025 nan 8.210 nan 0.000 0.455 120 K N 1.087 121.330 120.400 -0.262 0.000 2.358 120 K HA 0.301 4.620 4.320 -0.002 0.000 0.197 120 K C 0.635 177.157 176.600 -0.130 0.000 1.025 120 K CA 0.066 56.261 56.287 -0.154 0.000 1.104 120 K CB 0.140 32.567 32.500 -0.122 0.000 0.855 120 K HN 0.286 nan 8.250 nan 0.000 0.531 121 S N 1.321 116.909 115.700 -0.187 0.000 2.565 121 S HA 0.106 4.575 4.470 -0.002 0.000 0.276 121 S C 0.801 175.328 174.600 -0.122 0.000 1.326 121 S CA -0.163 57.945 58.200 -0.153 0.000 1.045 121 S CB 0.547 63.627 63.200 -0.200 0.000 0.918 121 S HN 0.399 nan 8.310 nan 0.000 0.505 122 T N 1.672 116.180 114.554 -0.077 0.000 3.248 122 T HA 0.353 4.701 4.350 -0.002 0.000 0.271 122 T C 0.245 174.904 174.700 -0.067 0.000 1.005 122 T CA -0.569 61.495 62.100 -0.059 0.000 0.902 122 T CB -0.189 68.664 68.868 -0.025 0.000 1.102 122 T HN 0.504 nan 8.240 nan 0.000 0.548 123 K N 2.313 122.668 120.400 -0.075 0.000 2.188 123 K HA 0.267 4.585 4.320 -0.002 0.000 0.246 123 K C 0.877 177.413 176.600 -0.105 0.000 1.026 123 K CA -0.009 56.239 56.287 -0.065 0.000 0.871 123 K CB 0.194 32.672 32.500 -0.036 0.000 1.042 123 K HN 0.495 nan 8.250 nan 0.000 0.509 124 T N -1.322 113.174 114.554 -0.097 0.000 2.900 124 T HA 0.060 4.409 4.350 -0.002 0.000 0.307 124 T C -1.973 172.636 174.700 -0.151 0.000 1.065 124 T CA -1.503 60.504 62.100 -0.155 0.000 1.105 124 T CB 0.800 69.603 68.868 -0.107 0.000 0.979 124 T HN 0.239 nan 8.240 nan 0.000 0.544 125 P HA -0.138 nan 4.420 nan 0.000 0.216 125 P C 1.694 178.987 177.300 -0.012 0.000 1.150 125 P CA 1.059 64.084 63.100 -0.125 0.000 0.843 125 P CB 0.029 31.625 31.700 -0.174 0.000 0.787 126 R N 0.373 120.861 120.500 -0.021 0.000 2.073 126 R HA -0.174 4.165 4.340 -0.002 0.000 0.234 126 R C 2.040 178.365 176.300 0.041 0.000 1.134 126 R CA 1.809 57.920 56.100 0.020 0.000 0.952 126 R CB -0.425 29.879 30.300 0.007 0.000 0.850 126 R HN 0.204 nan 8.270 nan 0.000 0.433 127 E N 0.381 120.597 120.200 0.027 0.000 2.077 127 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 127 E C 2.121 178.789 176.600 0.113 0.000 0.989 127 E CA 1.355 57.786 56.400 0.052 0.000 0.800 127 E CB -0.100 29.619 29.700 0.032 0.000 0.746 127 E HN 0.360 nan 8.360 nan 0.000 0.452 128 L N 0.613 121.910 121.223 0.123 0.000 2.093 128 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 128 L C 2.599 179.705 176.870 0.393 0.000 1.085 128 L CA 0.702 55.709 54.840 0.279 0.000 0.755 128 L CB -0.482 41.640 42.059 0.105 0.000 0.904 128 L HN 0.156 nan 8.230 nan 0.000 0.435 129 A N -0.021 122.938 122.820 0.232 0.000 1.892 129 A HA -0.261 4.058 4.320 -0.002 0.000 0.218 129 A C 2.240 179.935 177.584 0.185 0.000 1.188 129 A CA 1.869 54.025 52.037 0.199 0.000 0.631 129 A CB -0.391 18.685 19.000 0.127 0.000 0.822 129 A HN 0.281 nan 8.150 nan 0.000 0.447 130 M N -0.589 119.092 119.600 0.135 0.000 2.175 130 M HA 0.051 4.530 4.480 -0.002 0.000 0.264 130 M C 2.077 178.420 176.300 0.071 0.000 1.063 130 M CA 0.844 56.195 55.300 0.084 0.000 1.119 130 M CB -1.325 31.307 32.600 0.054 0.000 1.377 130 M HN 0.420 nan 8.290 nan 0.000 0.415 131 I N -1.015 119.635 120.570 0.134 0.000 2.179 131 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 131 I C 2.344 178.440 176.117 -0.035 0.000 1.088 131 I CA 1.232 62.594 61.300 0.104 0.000 1.357 131 I CB -0.482 37.688 38.000 0.284 0.000 1.051 131 I HN 0.086 nan 8.210 nan 0.000 0.409 132 F N 1.123 121.024 119.950 -0.082 0.000 2.171 132 F HA -0.247 4.278 4.527 -0.003 0.000 0.300 132 F C 2.232 177.877 175.800 -0.258 0.000 1.090 132 F CA 1.368 59.190 58.000 -0.298 0.000 1.293 132 F CB -0.138 38.727 39.000 -0.225 0.000 1.013 132 F HN -0.038 nan 8.300 nan 0.000 0.486 133 L N 0.877 122.125 121.223 0.041 0.000 2.012 133 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 133 L C 2.345 179.102 176.870 -0.188 0.000 1.073 133 L CA 2.368 57.187 54.840 -0.036 0.000 0.748 133 L CB -1.368 40.702 42.059 0.018 0.000 0.891 133 L HN 0.117 nan 8.230 nan 0.000 0.431 134 A N -2.061 120.629 122.820 -0.216 0.000 2.014 134 A HA -0.045 4.273 4.320 -0.002 0.000 0.218 134 A C 2.263 179.590 177.584 -0.428 0.000 1.163 134 A CA 1.601 53.485 52.037 -0.256 0.000 0.652 134 A CB -0.481 18.407 19.000 -0.185 0.000 0.808 134 A HN 0.553 nan 8.150 nan 0.000 0.449 135 S N -2.766 112.509 115.700 -0.709 0.000 2.468 135 S HA 0.121 4.590 4.470 -0.002 0.000 0.226 135 S C 1.640 175.526 174.600 -1.189 0.000 1.051 135 S CA 0.766 58.265 58.200 -1.168 0.000 0.943 135 S CB -0.288 61.663 63.200 -2.082 0.000 0.810 135 S HN 0.682 nan 8.310 nan 0.000 0.509 136 Y N 1.719 121.261 120.300 -1.263 0.000 2.472 136 Y HA 0.282 4.831 4.550 -0.003 0.000 0.288 136 Y C 2.116 177.620 175.900 -0.661 0.000 1.154 136 Y CA 0.691 58.154 58.100 -1.061 0.000 1.238 136 Y CB 0.071 37.506 38.460 -1.709 0.000 1.287 136 Y HN -0.023 nan 8.280 nan 0.000 0.524 137 E N 0.822 120.846 120.200 -0.293 0.000 2.033 137 E HA -0.030 4.319 4.350 -0.002 0.000 0.189 137 E C 0.170 176.673 176.600 -0.162 0.000 0.979 137 E CA 1.021 57.353 56.400 -0.113 0.000 0.802 137 E CB -0.154 29.538 29.700 -0.013 0.000 0.763 137 E HN 0.344 nan 8.360 nan 0.000 0.449 138 R N 1.088 121.482 120.500 -0.177 0.000 3.264 138 R HA -0.127 4.212 4.340 -0.002 0.000 0.251 138 R C -2.094 174.150 176.300 -0.094 0.000 0.971 138 R CA 0.278 56.287 56.100 -0.152 0.000 0.658 138 R CB -1.904 28.282 30.300 -0.189 0.000 1.095 138 R HN 0.304 nan 8.270 nan 0.000 0.443 139 P HA 0.104 nan 4.420 nan 0.000 0.297 139 P C 0.874 178.154 177.300 -0.034 0.000 1.303 139 P CA 0.371 63.449 63.100 -0.038 0.000 0.753 139 P CB 0.383 32.070 31.700 -0.022 0.000 1.281 140 A N 0.165 122.973 122.820 -0.020 0.000 1.915 140 A HA -0.203 4.115 4.320 -0.002 0.000 0.220 140 A C 0.806 178.376 177.584 -0.023 0.000 1.198 140 A CA 1.869 53.896 52.037 -0.017 0.000 0.647 140 A CB -1.204 17.791 19.000 -0.008 0.000 0.825 140 A HN 0.660 nan 8.150 nan 0.000 0.456 141 N N -1.210 117.477 118.700 -0.022 0.000 2.354 141 N HA 0.368 5.107 4.740 -0.002 0.000 0.287 141 N C -2.497 172.997 175.510 -0.026 0.000 1.016 141 N CA -1.944 51.093 53.050 -0.022 0.000 0.871 141 N CB 1.754 40.232 38.487 -0.016 0.000 1.299 141 N HN 0.071 nan 8.380 nan 0.000 0.482 142 P HA 0.022 nan 4.420 nan 0.000 0.236 142 P C -0.623 176.662 177.300 -0.025 0.000 1.177 142 P CA 0.586 63.665 63.100 -0.035 0.000 0.773 142 P CB 0.495 32.172 31.700 -0.037 0.000 0.878 143 N N 1.497 120.186 118.700 -0.018 0.000 2.699 143 N HA 0.164 4.903 4.740 -0.002 0.000 0.232 143 N C -0.264 175.241 175.510 -0.009 0.000 1.027 143 N CA -0.019 53.023 53.050 -0.013 0.000 0.920 143 N CB 0.928 39.408 38.487 -0.012 0.000 1.148 143 N HN 0.235 nan 8.380 nan 0.000 0.509 144 Q N 1.756 121.553 119.800 -0.004 0.000 2.907 144 Q HA 0.220 4.559 4.340 -0.002 0.000 0.262 144 Q C -1.666 174.338 176.000 0.007 0.000 0.997 144 Q CA -1.578 54.225 55.803 0.000 0.000 0.797 144 Q CB 1.901 30.641 28.738 0.002 0.000 1.228 144 Q HN 0.273 nan 8.270 nan 0.000 0.466 145 P HA -0.323 nan 4.420 nan 0.000 0.217 145 P C 1.243 178.547 177.300 0.006 0.000 1.162 145 P CA 1.676 64.779 63.100 0.004 0.000 0.901 145 P CB 0.238 31.937 31.700 -0.002 0.000 0.793 146 E N 1.075 121.274 120.200 -0.001 0.000 2.153 146 E HA -0.207 4.142 4.350 -0.002 0.000 0.194 146 E C 2.026 178.631 176.600 0.009 0.000 0.988 146 E CA 1.015 57.411 56.400 -0.007 0.000 0.811 146 E CB -0.665 29.023 29.700 -0.019 0.000 0.746 146 E HN 0.219 nan 8.360 nan 0.000 0.466 147 R N 0.387 120.902 120.500 0.024 0.000 2.117 147 R HA -0.100 4.239 4.340 -0.002 0.000 0.243 147 R C 2.591 178.930 176.300 0.065 0.000 1.143 147 R CA 1.449 57.580 56.100 0.051 0.000 0.968 147 R CB -0.558 29.777 30.300 0.059 0.000 0.863 147 R HN 0.402 nan 8.270 nan 0.000 0.444 148 G N 0.809 109.639 108.800 0.050 0.000 2.403 148 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.216 148 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.216 148 G C 0.822 175.749 174.900 0.044 0.000 1.154 148 G CA 0.585 45.716 45.100 0.051 0.000 0.784 148 G HN 0.179 nan 8.290 nan 0.000 0.538 149 D N 0.660 121.075 120.400 0.026 0.000 2.097 149 D HA -0.099 4.539 4.640 -0.002 0.000 0.195 149 D C 2.641 178.953 176.300 0.019 0.000 0.989 149 D CA 0.967 54.977 54.000 0.015 0.000 0.827 149 D CB -0.266 40.529 40.800 -0.008 0.000 0.966 149 D HN 0.370 nan 8.370 nan 0.000 0.456 150 Q N 0.395 120.200 119.800 0.008 0.000 2.084 150 Q HA -0.066 4.273 4.340 -0.002 0.000 0.202 150 Q C 2.243 178.307 176.000 0.107 0.000 0.978 150 Q CA 1.432 57.225 55.803 -0.016 0.000 0.844 150 Q CB -0.142 28.622 28.738 0.044 0.000 0.898 150 Q HN 0.229 nan 8.270 nan 0.000 0.426 151 A N 1.211 124.138 122.820 0.178 0.000 1.908 151 A HA -0.232 4.086 4.320 -0.002 0.000 0.218 151 A C 1.943 179.657 177.584 0.216 0.000 1.181 151 A CA 1.473 53.651 52.037 0.235 0.000 0.627 151 A CB -0.332 18.758 19.000 0.151 0.000 0.818 151 A HN 0.218 nan 8.150 nan 0.000 0.445 152 E N -1.345 118.933 120.200 0.129 0.000 2.072 152 E HA -0.168 4.181 4.350 -0.002 0.000 0.190 152 E C 1.817 178.491 176.600 0.124 0.000 0.982 152 E CA 1.253 57.724 56.400 0.119 0.000 0.803 152 E CB -0.565 29.171 29.700 0.060 0.000 0.755 152 E HN 0.783 nan 8.360 nan 0.000 0.453 153 Y N 0.384 120.627 120.300 -0.096 0.000 2.081 153 Y HA -0.288 4.261 4.550 -0.002 0.000 0.280 153 Y C 2.073 177.826 175.900 -0.245 0.000 1.163 153 Y CA 2.076 60.015 58.100 -0.269 0.000 1.135 153 Y CB -0.693 37.461 38.460 -0.509 0.000 0.970 153 Y HN 0.039 nan 8.280 nan 0.000 0.498 154 W N -1.673 119.804 121.300 0.296 0.000 2.363 154 W HA -0.222 4.438 4.660 -0.001 0.000 0.296 154 W C 2.405 178.989 176.519 0.109 0.000 1.212 154 W CA 1.278 58.733 57.345 0.183 0.000 1.260 154 W CB -1.040 28.527 29.460 0.179 0.000 1.131 154 W HN 0.129 nan 8.180 nan 0.000 0.530 155 Y N 1.522 121.942 120.300 0.201 0.000 2.165 155 Y HA -0.333 4.215 4.550 -0.002 0.000 0.286 155 Y C 2.619 178.537 175.900 0.030 0.000 1.155 155 Y CA 2.212 60.373 58.100 0.102 0.000 1.164 155 Y CB -0.241 38.261 38.460 0.070 0.000 0.978 155 Y HN -0.142 nan 8.280 nan 0.000 0.513 156 K N -0.340 120.080 120.400 0.034 0.000 2.103 156 K HA -0.117 4.202 4.320 -0.002 0.000 0.204 156 K C 1.110 177.613 176.600 -0.160 0.000 1.052 156 K CA 1.481 57.708 56.287 -0.100 0.000 0.945 156 K CB 0.012 32.434 32.500 -0.131 0.000 0.722 156 K HN 0.291 nan 8.250 nan 0.000 0.443 157 N N 0.064 118.661 118.700 -0.172 0.000 2.236 157 N HA 0.122 4.860 4.740 -0.002 0.000 0.196 157 N C -0.198 175.323 175.510 0.018 0.000 1.114 157 N CA 0.193 53.147 53.050 -0.160 0.000 0.859 157 N CB 0.661 38.896 38.487 -0.421 0.000 0.982 157 N HN 0.094 nan 8.380 nan 0.000 0.493 158 L N -0.100 121.159 121.223 0.060 0.000 2.313 158 L HA 0.452 4.790 4.340 -0.002 0.000 0.268 158 L C 0.437 177.293 176.870 -0.022 0.000 1.010 158 L CA -0.602 54.278 54.840 0.067 0.000 0.814 158 L CB 1.637 43.770 42.059 0.123 0.000 1.304 158 L HN -0.192 nan 8.230 nan 0.000 0.441 159 S N 0.000 115.690 115.700 -0.017 0.000 2.498 159 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 159 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 159 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517