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 1kag_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKRNIFLVGP MGAGKSTIGR QLAQQLNMEF YDSDQEIEKR TGADVGWVFD DATA SEQUENCE LEGEEGFRDR EEKVINELTE KQGIVLATGG GSVKSRETRN RLSARGVVVY DATA SEQUENCE LETTIEKQLA RTXXXXXXPL LHVETPPREV LEALANERNP LYEEIADVTI DATA SEQUENCE XXXXXSAKVV ANQIIHMLE 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.595 176.600 -0.008 0.000 1.382 3 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 K N 0.686 121.082 120.400 -0.007 0.000 2.366 4 K HA 0.109 4.428 4.320 -0.002 0.000 0.198 4 K C 0.536 177.125 176.600 -0.019 0.000 1.044 4 K CA 0.509 56.793 56.287 -0.004 0.000 0.973 4 K CB 0.175 32.676 32.500 0.002 0.000 0.767 4 K HN 0.159 nan 8.250 nan 0.000 0.475 5 R N 2.375 122.854 120.500 -0.035 0.000 2.587 5 R HA -0.082 4.257 4.340 -0.002 0.000 0.268 5 R C -0.567 175.664 176.300 -0.115 0.000 0.978 5 R CA 0.418 56.476 56.100 -0.070 0.000 1.097 5 R CB -0.318 29.938 30.300 -0.073 0.000 0.917 5 R HN 0.322 nan 8.270 nan 0.000 0.414 6 N N 2.888 121.472 118.700 -0.193 0.000 2.441 6 N HA 0.074 4.813 4.740 -0.002 0.000 0.251 6 N C -0.043 175.179 175.510 -0.481 0.000 1.242 6 N CA 0.390 53.243 53.050 -0.329 0.000 0.898 6 N CB 0.587 38.766 38.487 -0.514 0.000 1.100 6 N HN 0.403 nan 8.380 nan 0.000 0.443 7 I N 2.454 122.816 120.570 -0.347 0.000 2.410 7 I HA 0.297 4.465 4.170 -0.002 0.000 0.286 7 I C -0.668 175.421 176.117 -0.046 0.000 1.009 7 I CA -0.454 60.716 61.300 -0.216 0.000 1.111 7 I CB 0.830 38.809 38.000 -0.035 0.000 1.262 7 I HN 0.220 nan 8.210 nan 0.000 0.443 8 F N 6.634 126.621 119.950 0.063 0.000 2.426 8 F HA 0.499 5.024 4.527 -0.003 0.000 0.348 8 F C -0.131 175.714 175.800 0.075 0.000 1.124 8 F CA -1.017 57.023 58.000 0.065 0.000 1.008 8 F CB 1.476 40.506 39.000 0.050 0.000 1.139 8 F HN 0.144 nan 8.300 nan 0.000 0.452 9 L N 5.366 126.755 121.223 0.276 0.000 2.275 9 L HA 0.617 4.956 4.340 -0.002 0.000 0.288 9 L C -0.222 176.736 176.870 0.146 0.000 1.046 9 L CA -0.961 53.989 54.840 0.182 0.000 0.805 9 L CB 1.248 43.402 42.059 0.159 0.000 1.193 9 L HN 0.406 nan 8.230 nan 0.000 0.426 10 V N 0.012 119.998 119.914 0.120 0.000 2.960 10 V HA 1.116 5.234 4.120 -0.002 0.000 0.315 10 V C 0.073 176.097 176.094 -0.118 0.000 1.087 10 V CA -0.272 62.056 62.300 0.048 0.000 0.982 10 V CB 1.549 33.439 31.823 0.113 0.000 1.039 10 V HN 0.937 nan 8.190 nan 0.000 0.437 11 G N 1.505 110.014 108.800 -0.485 0.000 2.361 11 G HA2 0.373 4.332 3.960 -0.002 0.000 0.305 11 G HA3 0.373 4.332 3.960 -0.002 0.000 0.305 11 G C -3.506 171.180 174.900 -0.356 0.000 1.367 11 G CA -0.188 44.471 45.100 -0.734 0.000 0.951 11 G HN 0.826 nan 8.290 nan 0.000 0.615 12 P HA 0.433 nan 4.420 nan 0.000 0.274 12 P C 0.202 177.537 177.300 0.058 0.000 1.246 12 P CA -0.334 62.828 63.100 0.103 0.000 0.795 12 P CB 0.551 32.341 31.700 0.151 0.000 1.006 13 M N -0.843 118.803 119.600 0.077 0.000 2.248 13 M HA 0.410 4.889 4.480 -0.002 0.000 0.345 13 M C 1.051 177.374 176.300 0.040 0.000 1.243 13 M CA 1.147 56.480 55.300 0.055 0.000 1.090 13 M CB -1.208 31.426 32.600 0.058 0.000 1.683 13 M HN 0.682 nan 8.290 nan 0.000 0.450 14 G N 1.354 110.171 108.800 0.029 0.000 2.157 14 G HA2 -0.126 3.832 3.960 -0.002 0.000 0.239 14 G HA3 -0.126 3.832 3.960 -0.002 0.000 0.239 14 G C 0.707 175.609 174.900 0.004 0.000 0.982 14 G CA 0.303 45.413 45.100 0.017 0.000 0.650 14 G HN 1.414 nan 8.290 nan 0.000 0.527 15 A N -0.145 122.675 122.820 0.000 0.000 2.123 15 A HA 0.559 4.877 4.320 -0.002 0.000 0.214 15 A C 2.515 180.086 177.584 -0.022 0.000 1.152 15 A CA 2.015 54.039 52.037 -0.023 0.000 0.728 15 A CB -0.344 18.632 19.000 -0.040 0.000 0.814 15 A HN 2.454 nan 8.150 nan 0.000 0.464 16 G N -0.561 108.236 108.800 -0.005 0.000 2.130 16 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 16 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 16 G C 0.782 175.686 174.900 0.006 0.000 0.999 16 G CA 0.589 45.684 45.100 -0.008 0.000 0.686 16 G HN 0.471 nan 8.290 nan 0.000 0.515 17 K N 0.291 120.712 120.400 0.035 0.000 2.032 17 K HA -0.079 4.240 4.320 -0.002 0.000 0.209 17 K C 2.632 179.305 176.600 0.121 0.000 1.048 17 K CA 1.795 58.131 56.287 0.082 0.000 0.927 17 K CB -0.252 32.310 32.500 0.103 0.000 0.712 17 K HN 0.340 nan 8.250 nan 0.000 0.441 18 S N 0.212 115.983 115.700 0.118 0.000 2.355 18 S HA -0.095 4.374 4.470 -0.002 0.000 0.222 18 S C 2.064 176.568 174.600 -0.159 0.000 1.031 18 S CA 1.525 59.789 58.200 0.107 0.000 0.993 18 S CB -0.215 63.074 63.200 0.149 0.000 0.859 18 S HN 0.336 nan 8.310 nan 0.000 0.453 19 T N 2.479 116.975 114.554 -0.097 0.000 2.737 19 T HA 0.075 4.424 4.350 -0.002 0.000 0.265 19 T C 1.748 176.359 174.700 -0.150 0.000 1.038 19 T CA 1.013 63.033 62.100 -0.133 0.000 1.144 19 T CB -0.332 68.491 68.868 -0.075 0.000 0.866 19 T HN 0.283 nan 8.240 nan 0.000 0.434 20 I N 1.012 121.526 120.570 -0.094 0.000 2.315 20 I HA -0.051 4.118 4.170 -0.002 0.000 0.248 20 I C 2.840 178.903 176.117 -0.091 0.000 1.117 20 I CA 1.070 62.324 61.300 -0.077 0.000 1.404 20 I CB -0.577 37.400 38.000 -0.039 0.000 1.071 20 I HN 0.305 nan 8.210 nan 0.000 0.419 21 G N 0.803 109.551 108.800 -0.087 0.000 2.408 21 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 21 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.217 21 G C 1.799 176.514 174.900 -0.308 0.000 1.150 21 G CA 0.321 45.400 45.100 -0.036 0.000 0.776 21 G HN 0.298 nan 8.290 nan 0.000 0.542 22 R N -0.361 119.716 120.500 -0.706 0.000 2.075 22 R HA -0.009 4.330 4.340 -0.002 0.000 0.232 22 R C 2.731 178.863 176.300 -0.281 0.000 1.126 22 R CA 1.098 56.782 56.100 -0.692 0.000 0.963 22 R CB -0.244 29.650 30.300 -0.676 0.000 0.858 22 R HN 0.236 nan 8.270 nan 0.000 0.435 23 Q N 0.783 120.459 119.800 -0.207 0.000 2.084 23 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 23 Q C 2.293 178.243 176.000 -0.083 0.000 0.978 23 Q CA 1.309 57.039 55.803 -0.122 0.000 0.844 23 Q CB -0.159 28.517 28.738 -0.103 0.000 0.898 23 Q HN 0.387 nan 8.270 nan 0.000 0.426 24 L N -0.033 121.149 121.223 -0.069 0.000 1.994 24 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 24 L C 2.476 179.343 176.870 -0.006 0.000 1.071 24 L CA 1.234 56.057 54.840 -0.028 0.000 0.745 24 L CB -0.677 41.383 42.059 0.003 0.000 0.892 24 L HN 0.127 nan 8.230 nan 0.000 0.431 25 A N -0.873 121.955 122.820 0.012 0.000 1.908 25 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 25 A C 2.247 179.840 177.584 0.014 0.000 1.181 25 A CA 1.498 53.565 52.037 0.049 0.000 0.627 25 A CB -0.394 18.676 19.000 0.117 0.000 0.818 25 A HN 0.419 nan 8.150 nan 0.000 0.445 26 Q N -0.468 119.320 119.800 -0.021 0.000 2.123 26 Q HA -0.127 4.211 4.340 -0.002 0.000 0.199 26 Q C 2.141 178.130 176.000 -0.019 0.000 0.966 26 Q CA 1.497 57.285 55.803 -0.024 0.000 0.845 26 Q CB -0.366 28.346 28.738 -0.044 0.000 0.907 26 Q HN 0.825 nan 8.270 nan 0.000 0.439 27 Q N -0.204 119.581 119.800 -0.025 0.000 2.230 27 Q HA 0.023 4.362 4.340 -0.002 0.000 0.202 27 Q C 1.633 177.626 176.000 -0.012 0.000 0.963 27 Q CA 0.635 56.424 55.803 -0.023 0.000 0.866 27 Q CB 0.271 28.987 28.738 -0.036 0.000 0.931 27 Q HN 0.295 nan 8.270 nan 0.000 0.452 28 L N 0.435 121.655 121.223 -0.004 0.000 2.640 28 L HA 0.127 4.465 4.340 -0.002 0.000 0.230 28 L C -0.335 176.542 176.870 0.012 0.000 1.123 28 L CA -0.274 54.568 54.840 0.004 0.000 0.900 28 L CB 0.154 42.218 42.059 0.007 0.000 1.146 28 L HN 0.174 nan 8.230 nan 0.000 0.484 29 N N 1.014 119.720 118.700 0.011 0.000 2.727 29 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 29 N C -0.354 175.173 175.510 0.028 0.000 1.040 29 N CA 1.104 54.163 53.050 0.016 0.000 0.712 29 N CB -1.040 37.454 38.487 0.012 0.000 0.912 29 N HN 0.404 nan 8.380 nan 0.000 0.545 30 M N 0.011 119.635 119.600 0.041 0.000 2.796 30 M HA 0.320 4.799 4.480 -0.002 0.000 0.303 30 M C 0.357 176.705 176.300 0.080 0.000 1.240 30 M CA -0.701 54.636 55.300 0.062 0.000 0.831 30 M CB 1.685 34.327 32.600 0.071 0.000 1.750 30 M HN -0.071 nan 8.290 nan 0.000 0.484 31 E N 0.798 121.058 120.200 0.101 0.000 2.331 31 E HA 0.312 4.660 4.350 -0.002 0.000 0.272 31 E C -1.591 175.082 176.600 0.122 0.000 1.036 31 E CA -0.231 56.215 56.400 0.078 0.000 0.864 31 E CB 1.310 31.085 29.700 0.126 0.000 1.035 31 E HN 0.311 nan 8.360 nan 0.000 0.408 32 F N 3.165 123.034 119.950 -0.136 0.000 2.469 32 F HA 0.440 4.966 4.527 -0.002 0.000 0.332 32 F C -1.462 174.171 175.800 -0.279 0.000 1.103 32 F CA -0.708 57.238 58.000 -0.090 0.000 0.979 32 F CB 0.675 39.632 39.000 -0.071 0.000 1.137 32 F HN 0.345 nan 8.300 nan 0.000 0.463 33 Y N 2.990 122.661 120.300 -1.048 0.000 2.553 33 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 33 Y C -1.042 174.203 175.900 -1.092 0.000 1.019 33 Y CA -1.004 56.590 58.100 -0.843 0.000 1.032 33 Y CB 1.825 40.079 38.460 -0.344 0.000 1.284 33 Y HN 0.507 nan 8.280 nan 0.000 0.466 34 D N 0.230 120.363 120.400 -0.445 0.000 2.542 34 D HA 0.164 4.803 4.640 -0.002 0.000 0.252 34 D C 0.540 176.810 176.300 -0.050 0.000 1.222 34 D CA -0.222 53.661 54.000 -0.194 0.000 0.895 34 D CB 1.786 42.568 40.800 -0.030 0.000 1.207 34 D HN 0.567 nan 8.370 nan 0.000 0.558 35 S N 2.878 118.558 115.700 -0.034 0.000 2.400 35 S HA -0.200 4.268 4.470 -0.002 0.000 0.232 35 S C 1.154 175.756 174.600 0.003 0.000 1.025 35 S CA 1.005 59.185 58.200 -0.032 0.000 0.993 35 S CB 0.000 63.170 63.200 -0.050 0.000 0.808 35 S HN 0.445 nan 8.310 nan 0.000 0.478 36 D N 1.567 121.996 120.400 0.047 0.000 2.144 36 D HA -0.067 4.572 4.640 -0.002 0.000 0.199 36 D C 2.254 178.599 176.300 0.075 0.000 0.984 36 D CA 1.176 55.231 54.000 0.091 0.000 0.834 36 D CB -0.453 40.414 40.800 0.112 0.000 0.955 36 D HN 0.589 nan 8.370 nan 0.000 0.465 37 Q N -0.071 119.764 119.800 0.058 0.000 2.167 37 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 37 Q C 1.858 177.884 176.000 0.045 0.000 0.970 37 Q CA 0.957 56.793 55.803 0.054 0.000 0.855 37 Q CB 0.103 28.870 28.738 0.048 0.000 0.911 37 Q HN 0.096 nan 8.270 nan 0.000 0.438 38 E N 0.913 121.134 120.200 0.034 0.000 2.107 38 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 38 E C 1.570 178.174 176.600 0.007 0.000 0.982 38 E CA 0.884 57.301 56.400 0.027 0.000 0.809 38 E CB -0.104 29.598 29.700 0.005 0.000 0.756 38 E HN 0.330 nan 8.360 nan 0.000 0.459 39 I N 0.672 121.241 120.570 -0.002 0.000 2.252 39 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 39 I C 2.138 178.281 176.117 0.044 0.000 1.102 39 I CA 1.315 62.609 61.300 -0.010 0.000 1.385 39 I CB -0.253 37.722 38.000 -0.042 0.000 1.064 39 I HN 0.178 nan 8.210 nan 0.000 0.414 40 E N 0.707 120.948 120.200 0.068 0.000 2.110 40 E HA -0.281 4.068 4.350 -0.002 0.000 0.193 40 E C 2.109 178.738 176.600 0.048 0.000 0.988 40 E CA 1.049 57.495 56.400 0.077 0.000 0.804 40 E CB -0.125 29.620 29.700 0.074 0.000 0.745 40 E HN 0.392 nan 8.360 nan 0.000 0.458 41 K N 1.215 121.638 120.400 0.038 0.000 2.097 41 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 41 K C 2.063 178.677 176.600 0.023 0.000 1.049 41 K CA 1.046 57.350 56.287 0.029 0.000 0.933 41 K CB 0.124 32.643 32.500 0.033 0.000 0.717 41 K HN -0.033 nan 8.250 nan 0.000 0.442 42 R N -0.497 120.015 120.500 0.020 0.000 2.200 42 R HA -0.017 4.322 4.340 -0.002 0.000 0.208 42 R C 1.877 178.193 176.300 0.026 0.000 1.033 42 R CA 1.536 57.644 56.100 0.014 0.000 1.000 42 R CB 0.128 30.426 30.300 -0.003 0.000 0.906 42 R HN 0.359 nan 8.270 nan 0.000 0.462 43 T N -3.939 110.643 114.554 0.046 0.000 3.001 43 T HA 0.190 4.539 4.350 -0.002 0.000 0.251 43 T C 1.372 176.105 174.700 0.054 0.000 1.040 43 T CA 0.387 62.533 62.100 0.076 0.000 0.985 43 T CB 0.908 69.860 68.868 0.141 0.000 1.011 43 T HN 0.292 nan 8.240 nan 0.000 0.509 44 G N 1.275 110.092 108.800 0.028 0.000 2.203 44 G HA2 0.063 4.021 3.960 -0.002 0.000 0.263 44 G HA3 0.063 4.021 3.960 -0.002 0.000 0.263 44 G C 0.194 175.068 174.900 -0.044 0.000 1.012 44 G CA 0.131 45.226 45.100 -0.008 0.000 0.749 44 G HN 1.315 nan 8.290 nan 0.000 0.512 45 A N -1.019 121.801 122.820 0.000 0.000 2.527 45 A HA 0.692 5.011 4.320 -0.002 0.000 0.293 45 A C -0.130 177.501 177.584 0.077 0.000 1.117 45 A CA 0.136 52.146 52.037 -0.045 0.000 0.723 45 A CB 1.134 20.064 19.000 -0.117 0.000 1.313 45 A HN 0.421 nan 8.150 nan 0.000 0.411 46 D N 0.623 121.062 120.400 0.066 0.000 2.488 46 D HA -0.019 4.620 4.640 -0.002 0.000 0.238 46 D C 1.274 177.724 176.300 0.251 0.000 1.138 46 D CA 0.447 54.529 54.000 0.137 0.000 0.873 46 D CB 1.385 42.262 40.800 0.127 0.000 1.183 46 D HN 0.293 nan 8.370 nan 0.000 0.458 47 V N 4.687 124.724 119.914 0.206 0.000 2.392 47 V HA -0.162 3.957 4.120 -0.002 0.000 0.249 47 V C 2.112 178.353 176.094 0.244 0.000 1.059 47 V CA 2.637 65.100 62.300 0.271 0.000 1.051 47 V CB -0.507 31.449 31.823 0.222 0.000 0.658 47 V HN 0.788 nan 8.190 nan 0.000 0.455 48 G N -1.788 107.090 108.800 0.130 0.000 2.422 48 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.218 48 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.218 48 G C 1.340 176.351 174.900 0.185 0.000 1.140 48 G CA 0.716 45.846 45.100 0.049 0.000 0.775 48 G HN 0.724 nan 8.290 nan 0.000 0.545 49 W N 0.954 122.299 121.300 0.076 0.000 2.381 49 W HA -0.060 4.599 4.660 -0.000 0.000 0.301 49 W C 2.371 178.955 176.519 0.108 0.000 1.205 49 W CA 1.508 58.901 57.345 0.081 0.000 1.285 49 W CB -0.181 29.317 29.460 0.063 0.000 1.133 49 W HN 0.019 nan 8.180 nan 0.000 0.521 50 V N 0.872 121.009 119.914 0.373 0.000 2.407 50 V HA -0.301 3.818 4.120 -0.002 0.000 0.248 50 V C 2.025 178.211 176.094 0.153 0.000 1.055 50 V CA 2.037 64.486 62.300 0.248 0.000 1.049 50 V CB -1.274 30.810 31.823 0.435 0.000 0.662 50 V HN 0.257 nan 8.190 nan 0.000 0.455 51 F N 1.666 121.610 119.950 -0.009 0.000 2.075 51 F HA -0.201 4.325 4.527 -0.001 0.000 0.297 51 F C 2.271 177.945 175.800 -0.211 0.000 1.113 51 F CA 2.180 60.006 58.000 -0.289 0.000 1.218 51 F CB -0.396 38.194 39.000 -0.683 0.000 0.984 51 F HN 0.215 nan 8.300 nan 0.000 0.472 52 D N 0.324 120.672 120.400 -0.085 0.000 2.123 52 D HA -0.172 4.467 4.640 -0.002 0.000 0.196 52 D C 2.436 178.543 176.300 -0.322 0.000 0.992 52 D CA 1.143 55.036 54.000 -0.178 0.000 0.833 52 D CB -0.424 40.320 40.800 -0.093 0.000 0.954 52 D HN 0.233 nan 8.370 nan 0.000 0.455 53 L N 0.744 121.684 121.223 -0.471 0.000 2.095 53 L HA -0.029 4.309 4.340 -0.002 0.000 0.204 53 L C 2.082 178.757 176.870 -0.325 0.000 1.080 53 L CA 1.361 55.901 54.840 -0.499 0.000 0.759 53 L CB -0.764 40.751 42.059 -0.907 0.000 0.914 53 L HN 0.081 nan 8.230 nan 0.000 0.439 54 E N -0.619 119.419 120.200 -0.271 0.000 2.299 54 E HA 0.154 4.503 4.350 -0.002 0.000 0.193 54 E C 0.817 177.298 176.600 -0.198 0.000 0.998 54 E CA 0.411 56.709 56.400 -0.169 0.000 0.851 54 E CB 0.237 29.900 29.700 -0.061 0.000 0.795 54 E HN 0.501 nan 8.360 nan 0.000 0.492 55 G N 1.956 110.557 108.800 -0.333 0.000 2.758 55 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.686 55 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.686 55 G C 0.323 174.957 174.900 -0.443 0.000 1.389 55 G CA 0.080 44.938 45.100 -0.403 0.000 0.845 55 G HN 0.236 nan 8.290 nan 0.000 0.572 56 E N 0.003 119.918 120.200 -0.474 0.000 2.049 56 E HA -0.199 4.150 4.350 -0.002 0.000 0.198 56 E C 2.120 178.704 176.600 -0.026 0.000 1.007 56 E CA 2.504 58.754 56.400 -0.250 0.000 0.809 56 E CB -0.283 29.361 29.700 -0.094 0.000 0.749 56 E HN 0.751 nan 8.360 nan 0.000 0.450 57 E N -0.795 119.377 120.200 -0.048 0.000 2.033 57 E HA -0.208 4.141 4.350 -0.002 0.000 0.199 57 E C 2.085 178.686 176.600 0.002 0.000 1.011 57 E CA 1.604 57.996 56.400 -0.013 0.000 0.815 57 E CB -0.697 28.983 29.700 -0.033 0.000 0.755 57 E HN 0.418 nan 8.360 nan 0.000 0.451 58 G N -0.098 108.693 108.800 -0.016 0.000 2.402 58 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.216 58 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.216 58 G C 1.378 176.295 174.900 0.028 0.000 1.162 58 G CA 0.616 45.711 45.100 -0.008 0.000 0.777 58 G HN 0.369 nan 8.290 nan 0.000 0.539 59 F N 1.650 121.556 119.950 -0.074 0.000 2.075 59 F HA -0.026 4.499 4.527 -0.003 0.000 0.297 59 F C 2.824 178.642 175.800 0.030 0.000 1.113 59 F CA 1.431 59.429 58.000 -0.003 0.000 1.218 59 F CB 0.087 39.114 39.000 0.044 0.000 0.984 59 F HN -0.086 nan 8.300 nan 0.000 0.472 60 R N 0.881 121.519 120.500 0.230 0.000 2.105 60 R HA -0.155 4.184 4.340 -0.002 0.000 0.239 60 R C 1.835 178.127 176.300 -0.013 0.000 1.135 60 R CA 1.559 57.736 56.100 0.127 0.000 0.967 60 R CB -1.360 29.023 30.300 0.140 0.000 0.861 60 R HN 0.388 nan 8.270 nan 0.000 0.442 61 D N 0.036 120.420 120.400 -0.026 0.000 2.097 61 D HA -0.151 4.488 4.640 -0.002 0.000 0.195 61 D C 1.932 178.176 176.300 -0.094 0.000 0.989 61 D CA 0.890 54.860 54.000 -0.050 0.000 0.827 61 D CB -0.256 40.521 40.800 -0.038 0.000 0.966 61 D HN 0.199 nan 8.370 nan 0.000 0.456 62 R N 1.021 121.438 120.500 -0.138 0.000 2.081 62 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 62 R C 2.097 178.260 176.300 -0.228 0.000 1.131 62 R CA 1.579 57.571 56.100 -0.180 0.000 0.960 62 R CB -0.104 30.064 30.300 -0.221 0.000 0.856 62 R HN 0.193 nan 8.270 nan 0.000 0.436 63 E N 0.392 120.399 120.200 -0.322 0.000 2.077 63 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 63 E C 1.846 178.354 176.600 -0.154 0.000 0.989 63 E CA 1.517 57.749 56.400 -0.280 0.000 0.800 63 E CB -0.063 29.468 29.700 -0.282 0.000 0.746 63 E HN 0.451 nan 8.360 nan 0.000 0.452 64 E N -0.056 120.076 120.200 -0.114 0.000 2.077 64 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 64 E C 1.954 178.498 176.600 -0.094 0.000 0.989 64 E CA 1.045 57.394 56.400 -0.085 0.000 0.800 64 E CB 0.183 29.848 29.700 -0.059 0.000 0.746 64 E HN 0.070 nan 8.360 nan 0.000 0.452 65 K N 0.211 120.553 120.400 -0.097 0.000 2.057 65 K HA -0.077 4.242 4.320 -0.002 0.000 0.206 65 K C 2.218 178.756 176.600 -0.104 0.000 1.050 65 K CA 0.654 56.887 56.287 -0.089 0.000 0.935 65 K CB -0.620 31.832 32.500 -0.080 0.000 0.715 65 K HN 0.101 nan 8.250 nan 0.000 0.439 66 V N 2.063 121.905 119.914 -0.121 0.000 2.287 66 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 66 V C 2.366 178.371 176.094 -0.148 0.000 1.053 66 V CA 1.602 63.825 62.300 -0.128 0.000 1.027 66 V CB -0.359 31.384 31.823 -0.134 0.000 0.646 66 V HN 0.200 nan 8.190 nan 0.000 0.447 67 I N 0.435 120.914 120.570 -0.151 0.000 2.252 67 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 67 I C 2.394 178.401 176.117 -0.183 0.000 1.102 67 I CA 1.910 63.100 61.300 -0.183 0.000 1.385 67 I CB -0.588 37.309 38.000 -0.171 0.000 1.064 67 I HN 0.427 nan 8.210 nan 0.000 0.414 68 N N 1.277 119.895 118.700 -0.137 0.000 2.104 68 N HA -0.240 4.499 4.740 -0.002 0.000 0.190 68 N C 1.743 177.186 175.510 -0.111 0.000 1.024 68 N CA 1.771 54.754 53.050 -0.111 0.000 0.853 68 N CB -0.041 38.397 38.487 -0.081 0.000 1.008 68 N HN 0.337 nan 8.380 nan 0.000 0.424 69 E N -0.295 119.834 120.200 -0.119 0.000 2.072 69 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 69 E C 2.047 178.550 176.600 -0.162 0.000 0.985 69 E CA 0.884 57.212 56.400 -0.120 0.000 0.801 69 E CB -0.101 29.531 29.700 -0.114 0.000 0.750 69 E HN 0.411 nan 8.360 nan 0.000 0.452 70 L N 0.847 121.939 121.223 -0.219 0.000 2.046 70 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 70 L C 2.808 179.561 176.870 -0.195 0.000 1.077 70 L CA 1.601 56.258 54.840 -0.305 0.000 0.747 70 L CB -0.937 40.910 42.059 -0.354 0.000 0.896 70 L HN 0.298 nan 8.230 nan 0.000 0.432 71 T N -3.616 110.829 114.554 -0.182 0.000 3.051 71 T HA -0.134 4.215 4.350 -0.002 0.000 0.269 71 T C 1.397 176.137 174.700 0.065 0.000 1.127 71 T CA 0.836 62.894 62.100 -0.069 0.000 1.107 71 T CB -0.240 68.485 68.868 -0.238 0.000 0.898 71 T HN 0.412 nan 8.240 nan 0.000 0.517 72 E N 0.694 120.886 120.200 -0.013 0.000 2.435 72 E HA 0.096 4.444 4.350 -0.002 0.000 0.195 72 E C 0.703 177.307 176.600 0.007 0.000 1.029 72 E CA 0.174 56.575 56.400 0.002 0.000 0.865 72 E CB 0.190 29.874 29.700 -0.027 0.000 0.833 72 E HN 0.603 nan 8.360 nan 0.000 0.510 73 K N 1.053 121.449 120.400 -0.007 0.000 2.132 73 K HA 0.171 4.490 4.320 -0.002 0.000 0.240 73 K C 0.110 176.737 176.600 0.046 0.000 1.036 73 K CA 0.185 56.472 56.287 -0.001 0.000 0.888 73 K CB 0.526 32.996 32.500 -0.049 0.000 1.071 73 K HN -0.073 nan 8.250 nan 0.000 0.502 74 Q N -0.765 119.063 119.800 0.046 0.000 2.353 74 Q HA 0.354 4.693 4.340 -0.002 0.000 0.268 74 Q C -0.167 175.866 176.000 0.055 0.000 1.045 74 Q CA -0.444 55.386 55.803 0.044 0.000 0.811 74 Q CB 2.087 30.842 28.738 0.029 0.000 1.305 74 Q HN 0.866 nan 8.270 nan 0.000 0.447 75 G N 2.052 110.877 108.800 0.041 0.000 2.225 75 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.264 75 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.264 75 G C -0.129 174.824 174.900 0.088 0.000 1.060 75 G CA 0.703 45.831 45.100 0.047 0.000 0.833 75 G HN 0.636 nan 8.290 nan 0.000 0.498 76 I N -3.197 117.441 120.570 0.114 0.000 2.846 76 I HA 0.886 5.055 4.170 -0.002 0.000 0.307 76 I C -0.226 176.004 176.117 0.189 0.000 1.053 76 I CA -1.690 59.728 61.300 0.196 0.000 1.050 76 I CB 2.430 40.605 38.000 0.292 0.000 1.239 76 I HN -0.100 nan 8.210 nan 0.000 0.439 77 V N 4.849 124.909 119.914 0.244 0.000 2.384 77 V HA 0.442 4.561 4.120 -0.002 0.000 0.287 77 V C -0.495 175.783 176.094 0.308 0.000 1.020 77 V CA -0.504 61.958 62.300 0.271 0.000 0.850 77 V CB 1.395 33.397 31.823 0.298 0.000 0.987 77 V HN 0.583 nan 8.190 nan 0.000 0.436 78 L N 5.266 126.697 121.223 0.347 0.000 2.333 78 L HA 0.872 5.211 4.340 -0.002 0.000 0.280 78 L C 0.265 177.257 176.870 0.203 0.000 1.004 78 L CA -0.268 54.702 54.840 0.216 0.000 0.820 78 L CB 1.506 43.681 42.059 0.194 0.000 1.247 78 L HN 0.688 nan 8.230 nan 0.000 0.416 79 A N 3.388 126.285 122.820 0.128 0.000 2.316 79 A HA 0.587 4.906 4.320 -0.002 0.000 0.311 79 A C 0.264 177.899 177.584 0.084 0.000 1.339 79 A CA -0.032 52.117 52.037 0.187 0.000 0.960 79 A CB -0.386 18.806 19.000 0.319 0.000 1.152 79 A HN 0.793 nan 8.150 nan 0.000 0.547 80 T N 0.703 115.302 114.554 0.075 0.000 2.913 80 T HA 0.586 4.934 4.350 -0.002 0.000 0.287 80 T C 0.716 175.458 174.700 0.071 0.000 1.008 80 T CA 0.011 62.132 62.100 0.034 0.000 1.067 80 T CB 1.352 70.226 68.868 0.010 0.000 0.996 80 T HN 0.998 nan 8.240 nan 0.000 0.513 81 G N 0.325 109.167 108.800 0.070 0.000 2.491 81 G HA2 0.400 4.358 3.960 -0.002 0.000 0.238 81 G HA3 0.400 4.358 3.960 -0.002 0.000 0.238 81 G C 1.148 176.129 174.900 0.136 0.000 1.277 81 G CA -0.443 44.722 45.100 0.108 0.000 0.851 81 G HN 1.068 nan 8.290 nan 0.000 0.573 82 G N 1.254 110.136 108.800 0.138 0.000 2.469 82 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.219 82 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.219 82 G C 1.456 176.494 174.900 0.230 0.000 1.150 82 G CA 1.242 46.462 45.100 0.200 0.000 0.763 82 G HN 1.047 nan 8.290 nan 0.000 0.561 83 G N 0.176 109.065 108.800 0.150 0.000 3.189 83 G HA2 0.226 4.185 3.960 -0.002 0.000 0.225 83 G HA3 0.226 4.185 3.960 -0.002 0.000 0.225 83 G C 1.756 176.719 174.900 0.105 0.000 1.159 83 G CA 1.034 46.202 45.100 0.113 0.000 0.763 83 G HN 0.573 nan 8.290 nan 0.000 0.549 84 S N 0.511 116.280 115.700 0.115 0.000 2.447 84 S HA -0.147 4.322 4.470 -0.002 0.000 0.233 84 S C 2.270 176.891 174.600 0.034 0.000 1.006 84 S CA 1.270 59.513 58.200 0.071 0.000 0.957 84 S CB -0.450 62.779 63.200 0.048 0.000 0.773 84 S HN 0.607 nan 8.310 nan 0.000 0.507 85 V N -0.752 119.183 119.914 0.035 0.000 3.305 85 V HA 0.117 4.235 4.120 -0.002 0.000 0.269 85 V C 1.975 178.035 176.094 -0.057 0.000 1.157 85 V CA 0.912 63.200 62.300 -0.020 0.000 1.157 85 V CB -1.013 30.769 31.823 -0.068 0.000 0.772 85 V HN 0.360 nan 8.190 nan 0.000 0.498 86 K N 1.520 121.899 120.400 -0.035 0.000 2.097 86 K HA -0.028 4.290 4.320 -0.002 0.000 0.206 86 K C 1.428 178.015 176.600 -0.022 0.000 1.049 86 K CA 1.336 57.604 56.287 -0.032 0.000 0.933 86 K CB -0.223 32.280 32.500 0.004 0.000 0.717 86 K HN 0.525 nan 8.250 nan 0.000 0.442 87 S N 1.492 117.186 115.700 -0.011 0.000 2.488 87 S HA 0.029 4.497 4.470 -0.002 0.000 0.278 87 S C 1.254 175.841 174.600 -0.021 0.000 1.259 87 S CA -0.659 57.533 58.200 -0.014 0.000 1.061 87 S CB 0.624 63.816 63.200 -0.014 0.000 0.910 87 S HN 0.240 nan 8.310 nan 0.000 0.491 88 R N 4.221 124.709 120.500 -0.020 0.000 2.096 88 R HA -0.101 4.238 4.340 -0.002 0.000 0.235 88 R C 1.409 177.699 176.300 -0.017 0.000 1.127 88 R CA 1.555 57.643 56.100 -0.019 0.000 0.968 88 R CB -0.592 29.698 30.300 -0.017 0.000 0.861 88 R HN 0.695 nan 8.270 nan 0.000 0.440 89 E N 0.691 120.880 120.200 -0.018 0.000 2.077 89 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 89 E C 1.886 178.471 176.600 -0.025 0.000 0.989 89 E CA 1.852 58.241 56.400 -0.019 0.000 0.800 89 E CB -0.088 29.599 29.700 -0.022 0.000 0.746 89 E HN 0.391 nan 8.360 nan 0.000 0.452 90 T N 1.213 115.747 114.554 -0.032 0.000 2.746 90 T HA -0.196 4.153 4.350 -0.002 0.000 0.267 90 T C 1.893 176.571 174.700 -0.035 0.000 1.039 90 T CA 1.689 63.761 62.100 -0.047 0.000 1.142 90 T CB -0.235 68.603 68.868 -0.049 0.000 0.866 90 T HN 0.303 nan 8.240 nan 0.000 0.444 91 R N 1.458 121.946 120.500 -0.020 0.000 2.096 91 R HA -0.049 4.289 4.340 -0.002 0.000 0.235 91 R C 1.901 178.208 176.300 0.012 0.000 1.127 91 R CA 1.691 57.789 56.100 -0.003 0.000 0.968 91 R CB -0.438 29.856 30.300 -0.009 0.000 0.861 91 R HN 0.262 nan 8.270 nan 0.000 0.440 92 N N 0.852 119.555 118.700 0.005 0.000 2.270 92 N HA -0.074 4.665 4.740 -0.002 0.000 0.181 92 N C 1.735 177.261 175.510 0.026 0.000 1.016 92 N CA 1.123 54.182 53.050 0.015 0.000 0.870 92 N CB -0.180 38.311 38.487 0.007 0.000 0.979 92 N HN 0.371 nan 8.380 nan 0.000 0.431 93 R N 0.522 121.027 120.500 0.009 0.000 2.073 93 R HA 0.104 4.443 4.340 -0.002 0.000 0.229 93 R C 2.283 178.617 176.300 0.058 0.000 1.120 93 R CA 0.598 56.706 56.100 0.014 0.000 0.967 93 R CB -0.291 29.991 30.300 -0.031 0.000 0.862 93 R HN 0.160 nan 8.270 nan 0.000 0.436 94 L N 0.596 121.836 121.223 0.028 0.000 2.012 94 L HA -0.235 4.104 4.340 -0.002 0.000 0.210 94 L C 2.695 179.743 176.870 0.296 0.000 1.073 94 L CA 1.777 56.689 54.840 0.119 0.000 0.748 94 L CB -0.691 41.394 42.059 0.045 0.000 0.891 94 L HN 0.327 nan 8.230 nan 0.000 0.431 95 S N 0.100 115.895 115.700 0.160 0.000 2.356 95 S HA -0.189 4.280 4.470 -0.002 0.000 0.223 95 S C 2.128 176.796 174.600 0.114 0.000 1.032 95 S CA 0.963 59.239 58.200 0.127 0.000 1.005 95 S CB -0.562 62.683 63.200 0.076 0.000 0.867 95 S HN 0.361 nan 8.310 nan 0.000 0.449 96 A N 1.892 124.774 122.820 0.103 0.000 1.968 96 A HA 0.147 4.466 4.320 -0.002 0.000 0.217 96 A C 2.295 179.938 177.584 0.099 0.000 1.169 96 A CA 0.858 52.943 52.037 0.080 0.000 0.638 96 A CB -0.383 18.652 19.000 0.058 0.000 0.812 96 A HN 0.583 nan 8.150 nan 0.000 0.446 97 R N -1.104 119.510 120.500 0.190 0.000 2.317 97 R HA 0.318 4.657 4.340 -0.002 0.000 0.208 97 R C 0.706 177.062 176.300 0.093 0.000 0.914 97 R CA 0.464 56.697 56.100 0.223 0.000 1.060 97 R CB 0.339 30.837 30.300 0.331 0.000 1.015 97 R HN 0.492 nan 8.270 nan 0.000 0.498 98 G N -0.725 108.044 108.800 -0.051 0.000 2.430 98 G HA2 0.232 4.191 3.960 -0.002 0.000 0.300 98 G HA3 0.232 4.191 3.960 -0.002 0.000 0.300 98 G C -1.603 173.134 174.900 -0.273 0.000 1.330 98 G CA -0.789 44.028 45.100 -0.471 0.000 0.813 98 G HN -0.123 nan 8.290 nan 0.000 0.487 99 V N 0.725 120.461 119.914 -0.297 0.000 2.432 99 V HA 0.388 4.506 4.120 -0.002 0.000 0.271 99 V C 0.340 176.399 176.094 -0.058 0.000 1.046 99 V CA -0.477 61.753 62.300 -0.117 0.000 0.945 99 V CB 1.111 32.881 31.823 -0.087 0.000 0.992 99 V HN 0.538 nan 8.190 nan 0.000 0.471 100 V N 6.547 126.495 119.914 0.057 0.000 2.408 100 V HA 0.258 4.377 4.120 -0.002 0.000 0.267 100 V C 0.111 176.281 176.094 0.126 0.000 1.047 100 V CA -0.319 62.067 62.300 0.144 0.000 0.937 100 V CB 1.400 33.326 31.823 0.172 0.000 0.999 100 V HN 0.608 nan 8.190 nan 0.000 0.472 101 V N 6.206 126.202 119.914 0.137 0.000 2.347 101 V HA 0.282 4.401 4.120 -0.002 0.000 0.280 101 V C -0.577 175.621 176.094 0.174 0.000 1.021 101 V CA -0.754 61.620 62.300 0.124 0.000 0.847 101 V CB 1.253 33.124 31.823 0.079 0.000 0.990 101 V HN 0.744 nan 8.190 nan 0.000 0.444 102 Y N 6.411 126.721 120.300 0.017 0.000 2.367 102 Y HA 0.517 5.066 4.550 -0.002 0.000 0.342 102 Y C -0.177 175.691 175.900 -0.053 0.000 0.979 102 Y CA -1.617 56.466 58.100 -0.029 0.000 1.161 102 Y CB 0.960 39.427 38.460 0.012 0.000 1.155 102 Y HN 0.545 nan 8.280 nan 0.000 0.503 103 L N 6.996 128.164 121.223 -0.091 0.000 2.356 103 L HA 0.235 4.573 4.340 -0.002 0.000 0.282 103 L C 0.423 176.975 176.870 -0.530 0.000 1.132 103 L CA -0.164 54.519 54.840 -0.261 0.000 0.923 103 L CB 0.092 42.086 42.059 -0.108 0.000 1.278 103 L HN 0.623 nan 8.230 nan 0.000 0.436 104 E N 2.506 122.171 120.200 -0.892 0.000 2.366 104 E HA 0.122 4.471 4.350 -0.002 0.000 0.266 104 E C -0.771 175.645 176.600 -0.305 0.000 1.015 104 E CA 0.080 55.986 56.400 -0.822 0.000 0.906 104 E CB 0.661 29.947 29.700 -0.690 0.000 0.979 104 E HN 0.413 nan 8.360 nan 0.000 0.443 105 T N 3.536 118.002 114.554 -0.147 0.000 2.886 105 T HA 0.249 4.598 4.350 -0.002 0.000 0.292 105 T C -0.329 174.366 174.700 -0.008 0.000 1.012 105 T CA -0.902 61.160 62.100 -0.063 0.000 0.982 105 T CB 1.531 70.375 68.868 -0.039 0.000 1.018 105 T HN 0.596 nan 8.240 nan 0.000 0.451 106 T N 0.642 115.190 114.554 -0.011 0.000 2.813 106 T HA 0.281 4.630 4.350 -0.002 0.000 0.297 106 T C 1.667 176.377 174.700 0.017 0.000 1.036 106 T CA -0.872 61.232 62.100 0.007 0.000 1.044 106 T CB 0.374 69.242 68.868 -0.001 0.000 0.993 106 T HN 0.323 nan 8.240 nan 0.000 0.535 107 I N 0.526 121.110 120.570 0.023 0.000 2.264 107 I HA -0.134 4.034 4.170 -0.002 0.000 0.248 107 I C 2.571 178.695 176.117 0.013 0.000 1.111 107 I CA 1.572 62.886 61.300 0.022 0.000 1.382 107 I CB -1.401 36.612 38.000 0.020 0.000 1.060 107 I HN 0.925 nan 8.210 nan 0.000 0.418 108 E N 1.205 121.410 120.200 0.008 0.000 2.038 108 E HA -0.315 4.034 4.350 -0.002 0.000 0.195 108 E C 2.172 178.773 176.600 0.002 0.000 1.000 108 E CA 1.830 58.232 56.400 0.003 0.000 0.803 108 E CB 0.042 29.743 29.700 0.001 0.000 0.750 108 E HN 0.156 nan 8.360 nan 0.000 0.448 109 K N 0.848 121.248 120.400 -0.001 0.000 2.097 109 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 109 K C 2.022 178.623 176.600 0.002 0.000 1.049 109 K CA 1.673 57.958 56.287 -0.004 0.000 0.933 109 K CB -0.148 32.345 32.500 -0.011 0.000 0.717 109 K HN 0.200 nan 8.250 nan 0.000 0.442 110 Q N -0.262 119.543 119.800 0.008 0.000 2.170 110 Q HA -0.073 4.266 4.340 -0.002 0.000 0.203 110 Q C 1.772 177.779 176.000 0.012 0.000 0.976 110 Q CA 1.357 57.169 55.803 0.015 0.000 0.858 110 Q CB -0.065 28.688 28.738 0.026 0.000 0.907 110 Q HN 0.311 nan 8.270 nan 0.000 0.433 111 L N 0.017 121.244 121.223 0.007 0.000 2.554 111 L HA 0.104 4.443 4.340 -0.002 0.000 0.226 111 L C 0.741 177.613 176.870 0.004 0.000 1.137 111 L CA -0.529 54.314 54.840 0.004 0.000 0.863 111 L CB -0.044 42.016 42.059 0.002 0.000 0.985 111 L HN 0.025 nan 8.230 nan 0.000 0.451 112 A N -0.291 122.531 122.820 0.003 0.000 2.316 112 A HA 0.331 4.650 4.320 -0.002 0.000 0.284 112 A C 1.086 178.672 177.584 0.002 0.000 1.115 112 A CA -0.527 51.511 52.037 0.001 0.000 0.812 112 A CB 0.480 19.480 19.000 -0.002 0.000 1.064 112 A HN 0.294 nan 8.150 nan 0.000 0.489 113 R N 0.329 120.829 120.500 0.001 0.000 2.312 113 R HA -0.232 4.107 4.340 -0.002 0.000 0.270 113 R C 1.292 177.595 176.300 0.004 0.000 1.165 113 R CA 2.111 58.213 56.100 0.003 0.000 1.006 113 R CB -1.642 28.658 30.300 0.000 0.000 0.893 113 R HN 0.940 nan 8.270 nan 0.000 0.479 122 L N 1.999 123.239 121.223 0.029 0.000 2.372 122 L HA 0.343 4.682 4.340 -0.002 0.000 0.274 122 L C 0.992 177.824 176.870 -0.063 0.000 0.988 122 L CA -0.339 54.502 54.840 0.000 0.000 0.833 122 L CB 1.677 43.747 42.059 0.017 0.000 1.236 122 L HN 0.453 nan 8.230 nan 0.000 0.410 123 L N 2.503 123.626 121.223 -0.167 0.000 2.141 123 L HA 0.027 4.366 4.340 -0.002 0.000 0.209 123 L C 0.093 176.576 176.870 -0.646 0.000 1.094 123 L CA 1.604 56.173 54.840 -0.452 0.000 0.763 123 L CB -0.398 41.269 42.059 -0.653 0.000 0.908 123 L HN 0.646 nan 8.230 nan 0.000 0.437 124 H N -3.026 115.967 119.070 -0.129 0.000 2.689 124 H HA 0.308 4.862 4.556 -0.003 0.000 0.346 124 H C 0.870 176.176 175.328 -0.036 0.000 1.037 124 H CA -0.513 55.477 56.048 -0.096 0.000 1.234 124 H CB 1.591 31.282 29.762 -0.119 0.000 1.572 124 H HN -0.282 nan 8.280 nan 0.000 0.524 125 V N 1.926 121.902 119.914 0.103 0.000 2.332 125 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 125 V C 0.353 176.481 176.094 0.057 0.000 1.055 125 V CA 1.641 63.983 62.300 0.069 0.000 1.038 125 V CB -0.401 31.461 31.823 0.066 0.000 0.651 125 V HN 0.747 nan 8.190 nan 0.000 0.450 126 E N -1.618 118.616 120.200 0.055 0.000 2.277 126 E HA 0.471 4.820 4.350 -0.002 0.000 0.266 126 E C -0.374 176.232 176.600 0.008 0.000 0.901 126 E CA -0.572 55.845 56.400 0.027 0.000 0.782 126 E CB 0.903 30.613 29.700 0.017 0.000 1.228 126 E HN -0.070 nan 8.360 nan 0.000 0.424 127 T N 2.832 117.386 114.554 0.000 0.000 2.900 127 T HA 0.253 4.601 4.350 -0.002 0.000 0.307 127 T C -1.908 172.769 174.700 -0.039 0.000 1.065 127 T CA -0.696 61.394 62.100 -0.016 0.000 1.105 127 T CB 0.214 69.078 68.868 -0.006 0.000 0.979 127 T HN 0.421 nan 8.240 nan 0.000 0.544 128 P HA 0.545 nan 4.420 nan 0.000 0.304 128 P C -2.894 174.381 177.300 -0.042 0.000 1.310 128 P CA -1.958 61.100 63.100 -0.070 0.000 0.796 128 P CB -0.049 31.581 31.700 -0.116 0.000 1.297 129 P HA 0.282 nan 4.420 nan 0.000 0.272 129 P C 1.200 178.488 177.300 -0.020 0.000 1.223 129 P CA -0.220 62.866 63.100 -0.023 0.000 0.784 129 P CB 0.525 32.213 31.700 -0.021 0.000 0.923 130 R N 1.114 121.607 120.500 -0.012 0.000 2.103 130 R HA -0.223 4.116 4.340 -0.002 0.000 0.242 130 R C 1.765 178.062 176.300 -0.006 0.000 1.142 130 R CA 1.871 57.968 56.100 -0.006 0.000 0.960 130 R CB -0.310 29.989 30.300 -0.002 0.000 0.858 130 R HN 0.631 nan 8.270 nan 0.000 0.439 131 E N -0.216 119.979 120.200 -0.007 0.000 2.130 131 E HA -0.206 4.143 4.350 -0.002 0.000 0.196 131 E C 1.992 178.586 176.600 -0.009 0.000 0.998 131 E CA 1.592 57.988 56.400 -0.006 0.000 0.806 131 E CB -0.106 29.590 29.700 -0.007 0.000 0.738 131 E HN 0.140 nan 8.360 nan 0.000 0.459 132 V N 1.312 121.215 119.914 -0.018 0.000 2.358 132 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 132 V C 2.256 178.339 176.094 -0.018 0.000 1.047 132 V CA 1.477 63.761 62.300 -0.027 0.000 1.035 132 V CB -0.394 31.398 31.823 -0.052 0.000 0.658 132 V HN 0.267 nan 8.190 nan 0.000 0.452 133 L N -0.386 120.829 121.223 -0.013 0.000 2.141 133 L HA -0.158 4.181 4.340 -0.002 0.000 0.209 133 L C 2.560 179.441 176.870 0.019 0.000 1.094 133 L CA 1.503 56.346 54.840 0.005 0.000 0.763 133 L CB -0.635 41.428 42.059 0.007 0.000 0.908 133 L HN 0.415 nan 8.230 nan 0.000 0.437 134 E N 0.395 120.603 120.200 0.014 0.000 2.072 134 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 134 E C 2.350 178.960 176.600 0.018 0.000 0.985 134 E CA 1.103 57.514 56.400 0.019 0.000 0.801 134 E CB -0.153 29.555 29.700 0.013 0.000 0.750 134 E HN 0.491 nan 8.360 nan 0.000 0.452 135 A N 1.445 124.270 122.820 0.009 0.000 1.902 135 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 135 A C 2.214 179.803 177.584 0.007 0.000 1.181 135 A CA 0.982 53.022 52.037 0.005 0.000 0.623 135 A CB -0.605 18.394 19.000 -0.001 0.000 0.818 135 A HN 0.123 nan 8.150 nan 0.000 0.443 136 L N -0.881 120.348 121.223 0.011 0.000 2.046 136 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 136 L C 3.102 179.987 176.870 0.025 0.000 1.077 136 L CA 1.069 55.919 54.840 0.017 0.000 0.747 136 L CB -0.483 41.593 42.059 0.028 0.000 0.896 136 L HN 0.450 nan 8.230 nan 0.000 0.432 137 A N 0.028 122.877 122.820 0.049 0.000 1.972 137 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 137 A C 1.960 179.569 177.584 0.041 0.000 1.169 137 A CA 1.729 53.811 52.037 0.075 0.000 0.635 137 A CB -0.516 18.539 19.000 0.091 0.000 0.810 137 A HN 0.452 nan 8.150 nan 0.000 0.446 138 N N -0.263 118.450 118.700 0.022 0.000 2.244 138 N HA -0.146 4.593 4.740 -0.002 0.000 0.183 138 N C 1.684 177.186 175.510 -0.014 0.000 1.016 138 N CA 1.477 54.532 53.050 0.009 0.000 0.866 138 N CB -0.257 38.234 38.487 0.007 0.000 0.980 138 N HN 0.829 nan 8.380 nan 0.000 0.430 139 E N 0.870 121.054 120.200 -0.027 0.000 2.102 139 E HA 0.013 4.362 4.350 -0.002 0.000 0.190 139 E C 1.552 178.083 176.600 -0.114 0.000 0.971 139 E CA 0.326 56.693 56.400 -0.054 0.000 0.821 139 E CB 0.275 29.949 29.700 -0.044 0.000 0.777 139 E HN 0.237 nan 8.360 nan 0.000 0.460 140 R N 0.045 120.456 120.500 -0.148 0.000 2.156 140 R HA 0.104 4.443 4.340 -0.002 0.000 0.207 140 R C 2.051 178.071 176.300 -0.468 0.000 1.040 140 R CA 0.532 56.410 56.100 -0.370 0.000 1.013 140 R CB -0.126 29.926 30.300 -0.414 0.000 0.931 140 R HN 0.105 nan 8.270 nan 0.000 0.465 141 N N 1.346 119.973 118.700 -0.122 0.000 2.094 141 N HA -0.127 4.612 4.740 -0.002 0.000 0.191 141 N C -1.126 174.345 175.510 -0.066 0.000 1.023 141 N CA 1.383 54.458 53.050 0.041 0.000 0.857 141 N CB -1.190 37.386 38.487 0.149 0.000 1.013 141 N HN 0.224 nan 8.380 nan 0.000 0.426 142 P HA -0.070 nan 4.420 nan 0.000 0.221 142 P C 1.515 178.739 177.300 -0.127 0.000 1.150 142 P CA 0.904 63.961 63.100 -0.072 0.000 0.800 142 P CB 0.076 31.745 31.700 -0.052 0.000 0.787 143 L N -1.960 119.124 121.223 -0.232 0.000 2.072 143 L HA -0.111 4.228 4.340 -0.002 0.000 0.205 143 L C 2.936 179.662 176.870 -0.241 0.000 1.079 143 L CA 1.403 56.093 54.840 -0.250 0.000 0.752 143 L CB -1.199 40.658 42.059 -0.336 0.000 0.906 143 L HN -0.095 nan 8.230 nan 0.000 0.436 144 Y N 0.551 120.675 120.300 -0.294 0.000 2.181 144 Y HA -0.243 4.306 4.550 -0.002 0.000 0.288 144 Y C 2.626 178.223 175.900 -0.505 0.000 1.146 144 Y CA 0.967 58.733 58.100 -0.557 0.000 1.164 144 Y CB -0.159 37.564 38.460 -1.229 0.000 0.982 144 Y HN 0.211 nan 8.280 nan 0.000 0.515 145 E N 0.162 120.234 120.200 -0.213 0.000 2.150 145 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 145 E C 1.959 178.558 176.600 -0.002 0.000 0.985 145 E CA 0.974 57.352 56.400 -0.036 0.000 0.814 145 E CB -0.125 29.604 29.700 0.048 0.000 0.752 145 E HN 0.531 nan 8.360 nan 0.000 0.466 146 E N 1.107 121.290 120.200 -0.028 0.000 2.110 146 E HA -0.185 4.163 4.350 -0.002 0.000 0.193 146 E C 2.019 178.625 176.600 0.011 0.000 0.988 146 E CA 1.269 57.663 56.400 -0.009 0.000 0.804 146 E CB -0.008 29.676 29.700 -0.027 0.000 0.745 146 E HN 0.438 nan 8.360 nan 0.000 0.458 147 I N -2.654 117.924 120.570 0.013 0.000 3.968 147 I HA 0.366 4.535 4.170 -0.002 0.000 0.328 147 I C 0.657 176.817 176.117 0.072 0.000 1.290 147 I CA -0.407 60.920 61.300 0.044 0.000 1.163 147 I CB 0.377 38.409 38.000 0.053 0.000 1.024 147 I HN -0.115 nan 8.210 nan 0.000 0.413 148 A N 1.903 124.770 122.820 0.078 0.000 2.492 148 A HA 0.117 4.435 4.320 -0.002 0.000 0.254 148 A C 0.492 178.138 177.584 0.104 0.000 1.091 148 A CA 0.065 52.178 52.037 0.127 0.000 0.768 148 A CB 0.064 19.188 19.000 0.206 0.000 1.028 148 A HN 0.401 nan 8.150 nan 0.000 0.498 149 D N 0.990 121.448 120.400 0.097 0.000 2.324 149 D HA 0.148 4.787 4.640 -0.002 0.000 0.212 149 D C -0.086 176.254 176.300 0.068 0.000 0.984 149 D CA 1.067 55.108 54.000 0.068 0.000 0.885 149 D CB 0.545 41.375 40.800 0.050 0.000 0.996 149 D HN 0.265 nan 8.370 nan 0.000 0.505 150 V N 0.685 120.649 119.914 0.083 0.000 2.686 150 V HA 0.350 4.469 4.120 -0.002 0.000 0.306 150 V C -0.417 175.733 176.094 0.093 0.000 1.065 150 V CA -0.547 61.795 62.300 0.070 0.000 0.894 150 V CB 2.407 34.259 31.823 0.048 0.000 1.004 150 V HN -0.149 nan 8.190 nan 0.000 0.424 151 T N 5.846 120.441 114.554 0.068 0.000 2.824 151 T HA 0.696 5.044 4.350 -0.002 0.000 0.282 151 T C -0.583 174.090 174.700 -0.045 0.000 0.993 151 T CA -0.291 61.830 62.100 0.035 0.000 0.967 151 T CB 1.187 70.105 68.868 0.083 0.000 0.960 151 T HN 0.307 nan 8.240 nan 0.000 0.441 159 A N 1.476 124.268 122.820 -0.048 0.000 1.898 159 A HA 0.047 4.365 4.320 -0.002 0.000 0.216 159 A C 1.946 179.493 177.584 -0.061 0.000 1.181 159 A CA 1.672 53.675 52.037 -0.057 0.000 0.620 159 A CB -0.890 18.070 19.000 -0.067 0.000 0.819 159 A HN 0.826 nan 8.150 nan 0.000 0.442 160 K N -0.441 119.924 120.400 -0.058 0.000 2.032 160 K HA -0.107 4.211 4.320 -0.002 0.000 0.209 160 K C 1.913 178.473 176.600 -0.065 0.000 1.048 160 K CA 1.582 57.833 56.287 -0.060 0.000 0.927 160 K CB -0.406 32.064 32.500 -0.050 0.000 0.712 160 K HN 0.302 nan 8.250 nan 0.000 0.441 161 V N 0.854 120.735 119.914 -0.055 0.000 2.261 161 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 161 V C 2.265 178.318 176.094 -0.069 0.000 1.047 161 V CA 1.628 63.894 62.300 -0.056 0.000 1.015 161 V CB -0.372 31.429 31.823 -0.037 0.000 0.642 161 V HN 0.101 nan 8.190 nan 0.000 0.446 162 V N 0.354 120.233 119.914 -0.059 0.000 2.332 162 V HA -0.276 3.842 4.120 -0.002 0.000 0.248 162 V C 2.718 178.768 176.094 -0.073 0.000 1.055 162 V CA 2.010 64.274 62.300 -0.059 0.000 1.038 162 V CB -1.245 30.547 31.823 -0.052 0.000 0.651 162 V HN 0.564 nan 8.190 nan 0.000 0.450 163 A N 0.480 123.254 122.820 -0.077 0.000 1.883 163 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 163 A C 2.083 179.595 177.584 -0.121 0.000 1.186 163 A CA 2.165 54.153 52.037 -0.081 0.000 0.624 163 A CB -0.663 18.291 19.000 -0.076 0.000 0.822 163 A HN 0.597 nan 8.150 nan 0.000 0.444 164 N N -0.284 118.315 118.700 -0.168 0.000 2.270 164 N HA -0.123 4.616 4.740 -0.002 0.000 0.181 164 N C 1.905 177.143 175.510 -0.453 0.000 1.016 164 N CA 1.332 54.192 53.050 -0.317 0.000 0.870 164 N CB -0.377 37.916 38.487 -0.323 0.000 0.979 164 N HN 0.677 nan 8.380 nan 0.000 0.431 165 Q N 0.575 120.231 119.800 -0.240 0.000 2.050 165 Q HA -0.012 4.327 4.340 -0.002 0.000 0.202 165 Q C 2.153 178.115 176.000 -0.064 0.000 0.980 165 Q CA 0.902 56.633 55.803 -0.120 0.000 0.840 165 Q CB -0.081 28.632 28.738 -0.043 0.000 0.898 165 Q HN 0.378 nan 8.270 nan 0.000 0.424 166 I N 0.702 121.233 120.570 -0.066 0.000 2.163 166 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 166 I C 2.262 178.366 176.117 -0.021 0.000 1.085 166 I CA 1.235 62.518 61.300 -0.029 0.000 1.347 166 I CB -0.318 37.665 38.000 -0.027 0.000 1.044 166 I HN 0.205 nan 8.210 nan 0.000 0.408 167 I N 0.056 120.588 120.570 -0.065 0.000 2.163 167 I HA -0.366 3.803 4.170 -0.002 0.000 0.243 167 I C 2.459 178.608 176.117 0.052 0.000 1.085 167 I CA 1.771 63.049 61.300 -0.037 0.000 1.347 167 I CB -0.646 37.299 38.000 -0.091 0.000 1.044 167 I HN 0.302 nan 8.210 nan 0.000 0.408 168 H N -0.281 118.786 119.070 -0.005 0.000 2.421 168 H HA -0.148 4.408 4.556 -0.001 0.000 0.298 168 H C 2.395 177.721 175.328 -0.004 0.000 1.087 168 H CA 1.108 57.154 56.048 -0.005 0.000 1.330 168 H CB 0.014 29.773 29.762 -0.006 0.000 1.388 168 H HN 0.315 nan 8.280 nan 0.000 0.526 169 M N 0.102 119.774 119.600 0.120 0.000 2.200 169 M HA -0.108 4.371 4.480 -0.002 0.000 0.265 169 M C 1.906 178.233 176.300 0.045 0.000 1.066 169 M CA 1.098 56.437 55.300 0.065 0.000 1.127 169 M CB 0.142 32.769 32.600 0.044 0.000 1.379 169 M HN 0.241 nan 8.290 nan 0.000 0.420 170 L N -0.533 120.714 121.223 0.040 0.000 2.291 170 L HA -0.062 4.277 4.340 -0.002 0.000 0.214 170 L C 0.943 177.829 176.870 0.027 0.000 1.120 170 L CA 0.448 55.303 54.840 0.024 0.000 0.799 170 L CB -0.496 41.570 42.059 0.012 0.000 0.925 170 L HN 0.304 nan 8.230 nan 0.000 0.446 171 E N 0.000 120.227 120.200 0.044 0.000 2.725 171 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 171 E CA 0.000 56.422 56.400 0.037 0.000 0.976 171 E CB 0.000 29.735 29.700 0.058 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440