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 3in6_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLESVRKEW LEIXDRELLE KARSLINANY ISTTLSTVDR NYEVNIAVIS DATA SEQUENCE VLEXIGDDTI ICARFGADKT YANLKETGKG VFXVLLTDND KSKDGIRVYV DATA SEQUENCE ELSADLQEGE YFDRIKKRLD NTTYKNFPLK NCLVFKIVKI LPVSLLR 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 0 G C 0.000 174.902 174.900 0.003 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 3 E N -1.026 119.173 120.200 -0.002 0.000 2.072 3 E HA -0.130 4.214 4.350 -0.010 0.000 0.191 3 E C 2.037 178.650 176.600 0.022 0.000 0.985 3 E CA 1.266 57.670 56.400 0.006 0.000 0.801 3 E CB -0.546 29.158 29.700 0.007 0.000 0.750 3 E HN 0.529 nan 8.360 nan 0.000 0.452 4 S N -0.019 115.694 115.700 0.021 0.000 2.383 4 S HA -0.174 4.290 4.470 -0.010 0.000 0.229 4 S C 2.094 176.721 174.600 0.045 0.000 1.030 4 S CA 1.408 59.627 58.200 0.030 0.000 1.002 4 S CB -0.341 62.873 63.200 0.023 0.000 0.829 4 S HN 0.305 nan 8.310 nan 0.000 0.467 5 V N 1.734 121.672 119.914 0.039 0.000 2.453 5 V HA -0.045 4.069 4.120 -0.010 0.000 0.247 5 V C 2.573 178.724 176.094 0.095 0.000 1.048 5 V CA 1.883 64.217 62.300 0.056 0.000 1.049 5 V CB -0.737 31.104 31.823 0.030 0.000 0.672 5 V HN 0.445 nan 8.190 nan 0.000 0.457 6 R N 0.456 120.995 120.500 0.064 0.000 2.127 6 R HA -0.212 4.122 4.340 -0.010 0.000 0.238 6 R C 2.395 178.823 176.300 0.214 0.000 1.134 6 R CA 1.826 57.985 56.100 0.100 0.000 0.975 6 R CB -0.182 30.128 30.300 0.018 0.000 0.865 6 R HN 0.517 nan 8.270 nan 0.000 0.447 7 K N 0.590 121.072 120.400 0.138 0.000 2.062 7 K HA -0.148 4.166 4.320 -0.010 0.000 0.205 7 K C 1.585 178.261 176.600 0.125 0.000 1.051 7 K CA 1.519 57.880 56.287 0.124 0.000 0.941 7 K CB 0.039 32.582 32.500 0.073 0.000 0.719 7 K HN 0.241 nan 8.250 nan 0.000 0.440 8 E N -0.096 120.176 120.200 0.120 0.000 2.048 8 E HA -0.266 4.078 4.350 -0.010 0.000 0.202 8 E C 1.693 178.368 176.600 0.126 0.000 1.021 8 E CA 1.837 58.298 56.400 0.101 0.000 0.825 8 E CB -0.382 29.377 29.700 0.099 0.000 0.756 8 E HN 0.463 nan 8.360 nan 0.000 0.454 9 W N 1.611 122.914 121.300 0.004 0.000 2.304 9 W HA -0.243 4.412 4.660 -0.009 0.000 0.315 9 W C 1.946 178.468 176.519 0.006 0.000 1.233 9 W CA 1.683 59.031 57.345 0.005 0.000 1.261 9 W CB -0.344 29.118 29.460 0.004 0.000 1.150 9 W HN 0.004 nan 8.180 nan 0.000 0.494 10 L N -0.005 121.303 121.223 0.141 0.000 2.093 10 L HA -0.187 4.147 4.340 -0.010 0.000 0.208 10 L C 2.399 179.193 176.870 -0.127 0.000 1.085 10 L CA 1.656 56.474 54.840 -0.037 0.000 0.755 10 L CB -0.811 41.327 42.059 0.132 0.000 0.904 10 L HN 0.028 nan 8.230 nan 0.000 0.435 11 E N -0.015 120.147 120.200 -0.063 0.000 2.106 11 E HA -0.135 4.209 4.350 -0.010 0.000 0.192 11 E C 0.793 177.322 176.600 -0.119 0.000 0.984 11 E CA 0.472 56.833 56.400 -0.066 0.000 0.806 11 E CB 0.069 29.755 29.700 -0.024 0.000 0.750 11 E HN 0.249 nan 8.360 nan 0.000 0.458 15 R N 1.693 122.144 120.500 -0.082 0.000 2.075 15 R HA -0.065 4.270 4.340 -0.010 0.000 0.232 15 R C 1.476 177.741 176.300 -0.058 0.000 1.126 15 R CA 1.647 57.712 56.100 -0.059 0.000 0.963 15 R CB -0.113 30.153 30.300 -0.057 0.000 0.858 15 R HN 0.129 nan 8.270 nan 0.000 0.435 16 E N 0.894 121.044 120.200 -0.083 0.000 2.077 16 E HA -0.140 4.204 4.350 -0.010 0.000 0.193 16 E C 2.214 178.784 176.600 -0.050 0.000 0.989 16 E CA 1.294 57.652 56.400 -0.070 0.000 0.800 16 E CB -0.515 29.128 29.700 -0.095 0.000 0.746 16 E HN 0.443 nan 8.360 nan 0.000 0.452 17 L N -0.233 120.957 121.223 -0.055 0.000 2.083 17 L HA -0.125 4.209 4.340 -0.010 0.000 0.209 17 L C 2.588 179.449 176.870 -0.014 0.000 1.083 17 L CA 1.024 55.846 54.840 -0.030 0.000 0.752 17 L CB -0.419 41.624 42.059 -0.026 0.000 0.899 17 L HN 0.243 nan 8.230 nan 0.000 0.433 18 L N -0.336 120.877 121.223 -0.017 0.000 2.017 18 L HA -0.181 4.153 4.340 -0.010 0.000 0.208 18 L C 2.517 179.383 176.870 -0.007 0.000 1.073 18 L CA 1.843 56.679 54.840 -0.006 0.000 0.745 18 L CB -0.631 41.424 42.059 -0.007 0.000 0.894 18 L HN 0.141 nan 8.230 nan 0.000 0.432 19 E N 0.089 120.281 120.200 -0.012 0.000 2.106 19 E HA -0.255 4.089 4.350 -0.010 0.000 0.192 19 E C 2.167 178.764 176.600 -0.005 0.000 0.984 19 E CA 1.234 57.629 56.400 -0.009 0.000 0.806 19 E CB -0.257 29.436 29.700 -0.012 0.000 0.750 19 E HN 0.587 nan 8.360 nan 0.000 0.458 20 K N 0.731 121.127 120.400 -0.007 0.000 2.057 20 K HA -0.070 4.244 4.320 -0.010 0.000 0.207 20 K C 2.075 178.678 176.600 0.005 0.000 1.049 20 K CA 1.199 57.486 56.287 -0.000 0.000 0.931 20 K CB -0.064 32.433 32.500 -0.005 0.000 0.714 20 K HN 0.053 nan 8.250 nan 0.000 0.440 21 A N 1.608 124.428 122.820 0.000 0.000 1.902 21 A HA -0.192 4.122 4.320 -0.010 0.000 0.217 21 A C 2.167 179.746 177.584 -0.008 0.000 1.181 21 A CA 1.573 53.608 52.037 -0.003 0.000 0.623 21 A CB -0.612 18.387 19.000 -0.002 0.000 0.818 21 A HN 0.401 nan 8.150 nan 0.000 0.443 22 R N -0.161 120.336 120.500 -0.006 0.000 2.080 22 R HA -0.127 4.207 4.340 -0.010 0.000 0.236 22 R C 2.339 178.636 176.300 -0.005 0.000 1.137 22 R CA 1.962 58.056 56.100 -0.010 0.000 0.943 22 R CB -0.358 29.939 30.300 -0.006 0.000 0.846 22 R HN 0.494 nan 8.270 nan 0.000 0.431 23 S N 0.855 116.560 115.700 0.008 0.000 2.382 23 S HA -0.096 4.368 4.470 -0.010 0.000 0.228 23 S C 1.901 176.534 174.600 0.055 0.000 1.027 23 S CA 1.135 59.348 58.200 0.022 0.000 0.991 23 S CB -0.139 63.081 63.200 0.033 0.000 0.823 23 S HN 0.275 nan 8.310 nan 0.000 0.469 24 L N 0.779 122.046 121.223 0.073 0.000 2.072 24 L HA -0.043 4.291 4.340 -0.010 0.000 0.205 24 L C 2.203 179.139 176.870 0.110 0.000 1.079 24 L CA 0.735 55.666 54.840 0.151 0.000 0.752 24 L CB -0.458 41.654 42.059 0.087 0.000 0.906 24 L HN 0.278 nan 8.230 nan 0.000 0.436 25 I N 0.284 120.858 120.570 0.007 0.000 2.163 25 I HA -0.232 3.932 4.170 -0.010 0.000 0.240 25 I C 2.029 178.103 176.117 -0.070 0.000 1.081 25 I CA 1.410 62.669 61.300 -0.069 0.000 1.353 25 I CB -1.234 36.681 38.000 -0.142 0.000 1.054 25 I HN 0.342 nan 8.210 nan 0.000 0.407 26 N N 1.363 120.029 118.700 -0.055 0.000 2.453 26 N HA -0.061 4.673 4.740 -0.010 0.000 0.183 26 N C 1.777 177.234 175.510 -0.088 0.000 1.041 26 N CA 1.103 54.116 53.050 -0.061 0.000 0.900 26 N CB -0.210 38.251 38.487 -0.044 0.000 0.961 26 N HN 0.337 nan 8.380 nan 0.000 0.443 27 A N 0.735 123.488 122.820 -0.112 0.000 2.066 27 A HA -0.051 4.263 4.320 -0.010 0.000 0.218 27 A C 0.492 177.872 177.584 -0.339 0.000 1.157 27 A CA 0.431 52.305 52.037 -0.271 0.000 0.670 27 A CB -0.617 18.134 19.000 -0.415 0.000 0.804 27 A HN 0.510 nan 8.150 nan 0.000 0.453 28 N N -1.630 116.961 118.700 -0.182 0.000 2.738 28 N HA -0.188 4.546 4.740 -0.010 0.000 0.249 28 N C -1.209 174.243 175.510 -0.097 0.000 1.047 28 N CA 0.228 53.218 53.050 -0.100 0.000 0.707 28 N CB -1.398 37.048 38.487 -0.068 0.000 0.937 28 N HN 0.584 nan 8.380 nan 0.000 0.545 29 Y N 0.593 120.894 120.300 0.002 0.000 2.578 29 Y HA -0.002 4.542 4.550 -0.010 0.000 0.339 29 Y C 2.158 178.075 175.900 0.028 0.000 1.231 29 Y CA 0.277 58.384 58.100 0.012 0.000 1.461 29 Y CB 0.345 38.808 38.460 0.004 0.000 1.323 29 Y HN 0.211 nan 8.280 nan 0.000 0.590 30 I N -0.963 119.728 120.570 0.202 0.000 2.676 30 I HA -0.087 4.078 4.170 -0.010 0.000 0.259 30 I C 0.967 177.158 176.117 0.122 0.000 1.194 30 I CA 1.117 62.504 61.300 0.145 0.000 1.473 30 I CB -0.320 37.756 38.000 0.127 0.000 1.096 30 I HN 0.486 nan 8.210 nan 0.000 0.443 31 S N 1.108 116.886 115.700 0.130 0.000 3.149 31 S HA 0.308 4.772 4.470 -0.010 0.000 0.228 31 S C 0.143 174.780 174.600 0.063 0.000 1.393 31 S CA -0.583 57.657 58.200 0.067 0.000 1.224 31 S CB -0.779 62.432 63.200 0.018 0.000 1.112 31 S HN 0.356 nan 8.310 nan 0.000 0.502 32 T N 2.663 117.266 114.554 0.083 0.000 2.812 32 T HA 0.631 4.975 4.350 -0.010 0.000 0.282 32 T C 0.009 174.756 174.700 0.079 0.000 0.990 32 T CA -0.598 61.553 62.100 0.084 0.000 0.960 32 T CB 1.764 70.692 68.868 0.099 0.000 0.948 32 T HN 0.622 nan 8.240 nan 0.000 0.438 33 T N 0.692 115.289 114.554 0.070 0.000 2.930 33 T HA 0.825 5.169 4.350 -0.010 0.000 0.290 33 T C -1.152 173.547 174.700 -0.003 0.000 1.052 33 T CA -0.999 61.115 62.100 0.024 0.000 1.017 33 T CB 1.670 70.524 68.868 -0.024 0.000 1.137 33 T HN 0.348 nan 8.240 nan 0.000 0.511 34 L N 1.317 122.459 121.223 -0.135 0.000 2.406 34 L HA 0.714 5.048 4.340 -0.010 0.000 0.272 34 L C -0.792 175.911 176.870 -0.279 0.000 0.980 34 L CA -0.269 54.333 54.840 -0.397 0.000 0.831 34 L CB 2.122 43.865 42.059 -0.527 0.000 1.253 34 L HN 0.889 nan 8.230 nan 0.000 0.406 35 S N 2.361 117.887 115.700 -0.289 0.000 2.475 35 S HA 0.905 5.369 4.470 -0.010 0.000 0.298 35 S C -0.215 174.280 174.600 -0.175 0.000 1.119 35 S CA -0.354 57.737 58.200 -0.181 0.000 1.085 35 S CB 1.511 64.630 63.200 -0.135 0.000 1.028 35 S HN 0.827 nan 8.310 nan 0.000 0.489 36 T N -1.292 113.194 114.554 -0.113 0.000 2.804 36 T HA 0.830 5.174 4.350 -0.010 0.000 0.290 36 T C -0.934 173.732 174.700 -0.056 0.000 1.099 36 T CA -0.854 61.193 62.100 -0.088 0.000 1.011 36 T CB 1.450 70.268 68.868 -0.082 0.000 1.291 36 T HN 0.569 nan 8.240 nan 0.000 0.523 37 V N 1.244 121.125 119.914 -0.055 0.000 3.048 37 V HA 0.592 4.706 4.120 -0.010 0.000 0.303 37 V C -1.727 174.315 176.094 -0.087 0.000 1.214 37 V CA -0.713 61.556 62.300 -0.053 0.000 0.984 37 V CB 2.118 33.922 31.823 -0.032 0.000 1.054 37 V HN 1.333 nan 8.190 nan 0.000 0.430 38 D N 4.598 124.941 120.400 -0.094 0.000 2.466 38 D HA 0.449 5.083 4.640 -0.010 0.000 0.262 38 D C 1.111 177.285 176.300 -0.209 0.000 1.177 38 D CA 0.241 54.169 54.000 -0.120 0.000 1.035 38 D CB 1.224 41.975 40.800 -0.082 0.000 1.105 38 D HN 0.683 nan 8.370 nan 0.000 0.551 39 R N -0.050 120.329 120.500 -0.202 0.000 2.193 39 R HA -0.121 4.213 4.340 -0.010 0.000 0.229 39 R C 1.630 177.721 176.300 -0.349 0.000 1.110 39 R CA 1.736 57.669 56.100 -0.279 0.000 0.988 39 R CB -1.610 28.591 30.300 -0.164 0.000 0.871 39 R HN 0.636 nan 8.270 nan 0.000 0.458 40 N N -1.090 117.495 118.700 -0.192 0.000 2.313 40 N HA 0.038 4.773 4.740 -0.010 0.000 0.207 40 N C -0.854 174.706 175.510 0.083 0.000 1.141 40 N CA -0.200 52.825 53.050 -0.041 0.000 0.830 40 N CB -0.316 38.176 38.487 0.007 0.000 1.008 40 N HN 0.546 nan 8.380 nan 0.000 0.481 41 Y N -1.182 119.110 120.300 -0.013 0.000 4.668 41 Y HA -0.252 4.293 4.550 -0.008 0.000 0.234 41 Y C -0.423 175.469 175.900 -0.013 0.000 1.056 41 Y CA 0.355 58.447 58.100 -0.012 0.000 2.025 41 Y CB -2.144 36.311 38.460 -0.010 0.000 1.613 41 Y HN 0.204 nan 8.280 nan 0.000 0.653 42 E N 1.125 121.364 120.200 0.066 0.000 2.166 42 E HA 0.345 4.689 4.350 -0.010 0.000 0.279 42 E C 0.259 176.871 176.600 0.019 0.000 1.095 42 E CA -0.203 56.221 56.400 0.040 0.000 0.888 42 E CB 1.143 30.851 29.700 0.014 0.000 1.041 42 E HN 0.091 nan 8.360 nan 0.000 0.414 43 V N 3.773 123.703 119.914 0.026 0.000 2.649 43 V HA 0.182 4.296 4.120 -0.010 0.000 0.292 43 V C 0.512 176.600 176.094 -0.010 0.000 1.055 43 V CA -0.529 61.776 62.300 0.007 0.000 1.023 43 V CB 1.140 32.972 31.823 0.015 0.000 0.992 43 V HN 0.544 nan 8.190 nan 0.000 0.480 44 N N 2.493 121.177 118.700 -0.027 0.000 2.380 44 N HA 0.711 5.446 4.740 -0.010 0.000 0.290 44 N C -1.383 174.096 175.510 -0.052 0.000 1.236 44 N CA -0.643 52.386 53.050 -0.035 0.000 0.780 44 N CB 2.142 40.607 38.487 -0.037 0.000 1.438 44 N HN 0.766 nan 8.380 nan 0.000 0.491 45 I N 0.530 121.069 120.570 -0.052 0.000 2.752 45 I HA 0.802 4.966 4.170 -0.010 0.000 0.295 45 I C -1.713 174.367 176.117 -0.060 0.000 1.219 45 I CA -0.532 60.728 61.300 -0.066 0.000 1.030 45 I CB 1.619 39.585 38.000 -0.056 0.000 1.259 45 I HN 0.677 nan 8.210 nan 0.000 0.423 46 A N 5.812 128.588 122.820 -0.073 0.000 2.572 46 A HA 0.703 5.017 4.320 -0.010 0.000 0.295 46 A C -1.552 175.995 177.584 -0.061 0.000 1.072 46 A CA -0.548 51.448 52.037 -0.069 0.000 0.691 46 A CB 1.770 20.718 19.000 -0.086 0.000 1.291 46 A HN 0.423 nan 8.150 nan 0.000 0.404 47 V N 2.674 122.555 119.914 -0.054 0.000 2.470 47 V HA 0.282 4.397 4.120 -0.010 0.000 0.276 47 V C -0.462 175.597 176.094 -0.058 0.000 1.040 47 V CA 0.200 62.481 62.300 -0.032 0.000 1.008 47 V CB 0.305 32.120 31.823 -0.013 0.000 0.990 47 V HN 0.545 nan 8.190 nan 0.000 0.477 48 I N 5.251 125.821 120.570 -0.001 0.000 2.503 48 I HA 0.282 4.446 4.170 -0.010 0.000 0.282 48 I C 0.674 176.835 176.117 0.074 0.000 1.059 48 I CA 0.002 61.310 61.300 0.012 0.000 1.081 48 I CB 1.680 39.730 38.000 0.083 0.000 1.210 48 I HN 0.705 nan 8.210 nan 0.000 0.450 49 S N 3.571 119.304 115.700 0.056 0.000 2.549 49 S HA 0.143 4.607 4.470 -0.010 0.000 0.225 49 S C 0.537 175.176 174.600 0.066 0.000 1.039 49 S CA -0.096 58.145 58.200 0.068 0.000 0.942 49 S CB 0.427 63.686 63.200 0.099 0.000 0.881 49 S HN 0.237 nan 8.310 nan 0.000 0.503 50 V N 3.729 123.707 119.914 0.107 0.000 2.242 50 V HA 0.400 4.514 4.120 -0.010 0.000 0.242 50 V C -0.353 175.780 176.094 0.064 0.000 1.240 50 V CA 0.261 62.630 62.300 0.116 0.000 1.211 50 V CB -0.974 30.981 31.823 0.220 0.000 1.338 50 V HN 0.448 nan 8.190 nan 0.000 0.499 51 L N 2.838 124.065 121.223 0.005 0.000 2.350 51 L HA 0.783 5.118 4.340 -0.010 0.000 0.260 51 L C -0.237 176.605 176.870 -0.046 0.000 1.015 51 L CA -0.524 54.289 54.840 -0.044 0.000 0.821 51 L CB 2.816 44.768 42.059 -0.178 0.000 1.370 51 L HN 0.447 nan 8.230 nan 0.000 0.416 55 G N 5.375 114.201 108.800 0.043 0.000 2.574 55 G HA2 -0.257 3.697 3.960 -0.010 0.000 0.286 55 G HA3 -0.257 3.697 3.960 -0.010 0.000 0.286 55 G C 0.092 175.009 174.900 0.029 0.000 1.212 55 G CA 0.873 45.994 45.100 0.036 0.000 0.979 55 G HN 0.667 nan 8.290 nan 0.000 0.557 56 D N 1.050 121.468 120.400 0.030 0.000 2.417 56 D HA 0.221 4.856 4.640 -0.010 0.000 0.207 56 D C 1.307 177.628 176.300 0.034 0.000 1.075 56 D CA 1.215 55.231 54.000 0.026 0.000 0.851 56 D CB 0.301 41.114 40.800 0.020 0.000 0.976 56 D HN 0.566 nan 8.370 nan 0.000 0.505 57 D N -0.762 119.664 120.400 0.044 0.000 2.594 57 D HA 0.062 4.696 4.640 -0.010 0.000 0.256 57 D C -0.313 176.030 176.300 0.072 0.000 1.393 57 D CA -0.144 53.888 54.000 0.054 0.000 0.797 57 D CB -0.005 40.823 40.800 0.047 0.000 1.110 57 D HN -0.259 nan 8.370 nan 0.000 0.495 58 T N 0.604 115.202 114.554 0.074 0.000 2.916 58 T HA 0.602 4.946 4.350 -0.010 0.000 0.298 58 T C -0.405 174.356 174.700 0.101 0.000 1.031 58 T CA -0.485 61.673 62.100 0.096 0.000 0.993 58 T CB 2.026 70.942 68.868 0.080 0.000 1.045 58 T HN 0.020 nan 8.240 nan 0.000 0.454 59 I N 3.605 124.271 120.570 0.160 0.000 2.498 59 I HA 0.542 4.706 4.170 -0.010 0.000 0.290 59 I C -0.366 175.899 176.117 0.247 0.000 1.032 59 I CA -1.186 60.196 61.300 0.138 0.000 1.073 59 I CB 1.779 39.800 38.000 0.035 0.000 1.251 59 I HN 0.603 nan 8.210 nan 0.000 0.426 60 I N 3.261 123.932 120.570 0.168 0.000 2.562 60 I HA 0.745 4.909 4.170 -0.010 0.000 0.301 60 I C -0.769 175.456 176.117 0.179 0.000 1.003 60 I CA -0.441 60.967 61.300 0.181 0.000 1.127 60 I CB 1.952 40.050 38.000 0.164 0.000 1.304 60 I HN 0.604 nan 8.210 nan 0.000 0.446 61 C N 4.967 124.396 119.300 0.215 0.000 2.535 61 C HA 0.829 5.283 4.460 -0.010 0.000 0.319 61 C C 0.368 175.451 174.990 0.156 0.000 1.171 61 C CA -0.139 59.013 59.018 0.224 0.000 1.394 61 C CB 0.848 28.869 27.740 0.468 0.000 1.990 61 C HN 1.062 nan 8.230 nan 0.000 0.466 62 A N 5.883 128.781 122.820 0.129 0.000 2.409 62 A HA 0.640 4.954 4.320 -0.010 0.000 0.267 62 A C 0.168 177.810 177.584 0.097 0.000 1.127 62 A CA -0.047 52.071 52.037 0.135 0.000 0.795 62 A CB 0.253 19.381 19.000 0.213 0.000 1.061 62 A HN 0.851 nan 8.150 nan 0.000 0.502 63 R N 3.497 124.040 120.500 0.072 0.000 2.310 63 R HA 0.412 4.746 4.340 -0.010 0.000 0.316 63 R C -0.892 175.402 176.300 -0.009 0.000 1.004 63 R CA -0.325 55.735 56.100 -0.067 0.000 0.900 63 R CB 0.208 30.477 30.300 -0.052 0.000 1.152 63 R HN 0.825 nan 8.270 nan 0.000 0.513 64 F N 1.150 121.059 119.950 -0.068 0.000 2.747 64 F HA 0.489 5.009 4.527 -0.011 0.000 0.305 64 F C 0.777 176.532 175.800 -0.075 0.000 1.065 64 F CA 0.087 58.061 58.000 -0.043 0.000 1.230 64 F CB 0.122 39.120 39.000 -0.002 0.000 1.027 64 F HN 0.396 nan 8.300 nan 0.000 0.607 65 G N -0.109 108.375 108.800 -0.527 0.000 3.414 65 G HA2 0.426 4.380 3.960 -0.010 0.000 0.196 65 G HA3 0.426 4.380 3.960 -0.010 0.000 0.196 65 G C 0.608 175.349 174.900 -0.265 0.000 1.486 65 G CA -0.198 44.712 45.100 -0.316 0.000 0.811 65 G HN 0.899 nan 8.290 nan 0.000 0.704 66 A N -0.151 122.521 122.820 -0.246 0.000 2.745 66 A HA -0.170 4.144 4.320 -0.010 0.000 0.296 66 A C 1.282 178.845 177.584 -0.035 0.000 1.500 66 A CA 1.568 53.518 52.037 -0.145 0.000 0.766 66 A CB -1.767 17.133 19.000 -0.168 0.000 1.030 66 A HN 0.442 nan 8.150 nan 0.000 0.489 67 D N -0.063 120.324 120.400 -0.021 0.000 2.092 67 D HA -0.144 4.490 4.640 -0.010 0.000 0.193 67 D C 1.763 178.109 176.300 0.076 0.000 0.994 67 D CA 1.867 55.892 54.000 0.042 0.000 0.828 67 D CB -0.042 40.773 40.800 0.027 0.000 0.963 67 D HN 0.698 nan 8.370 nan 0.000 0.450 68 K N 0.294 120.711 120.400 0.028 0.000 2.057 68 K HA -0.036 4.278 4.320 -0.010 0.000 0.206 68 K C 2.002 178.610 176.600 0.012 0.000 1.050 68 K CA 1.277 57.573 56.287 0.015 0.000 0.935 68 K CB -0.657 31.840 32.500 -0.005 0.000 0.715 68 K HN -0.021 nan 8.250 nan 0.000 0.439 69 T N -0.007 114.553 114.554 0.009 0.000 2.720 69 T HA -0.185 4.159 4.350 -0.010 0.000 0.268 69 T C 1.436 176.167 174.700 0.052 0.000 1.037 69 T CA 1.713 63.816 62.100 0.005 0.000 1.144 69 T CB -0.548 68.311 68.868 -0.015 0.000 0.864 69 T HN 0.338 nan 8.240 nan 0.000 0.444 70 Y N 1.947 122.225 120.300 -0.036 0.000 2.163 70 Y HA 0.021 4.563 4.550 -0.014 0.000 0.288 70 Y C 2.493 178.379 175.900 -0.023 0.000 1.136 70 Y CA 0.866 58.953 58.100 -0.022 0.000 1.147 70 Y CB -0.788 37.656 38.460 -0.026 0.000 0.987 70 Y HN 0.169 nan 8.280 nan 0.000 0.509 71 A N 0.701 123.494 122.820 -0.045 0.000 1.902 71 A HA -0.235 4.079 4.320 -0.010 0.000 0.217 71 A C 2.065 179.555 177.584 -0.157 0.000 1.181 71 A CA 1.958 53.915 52.037 -0.134 0.000 0.623 71 A CB -0.858 18.131 19.000 -0.019 0.000 0.818 71 A HN 0.593 nan 8.150 nan 0.000 0.443 72 N N 0.282 118.922 118.700 -0.100 0.000 2.069 72 N HA -0.127 4.607 4.740 -0.010 0.000 0.191 72 N C 1.634 177.076 175.510 -0.114 0.000 1.031 72 N CA 1.551 54.544 53.050 -0.095 0.000 0.852 72 N CB -0.619 37.828 38.487 -0.067 0.000 1.018 72 N HN 0.511 nan 8.380 nan 0.000 0.423 73 L N 0.860 122.013 121.223 -0.117 0.000 2.079 73 L HA -0.143 4.191 4.340 -0.010 0.000 0.210 73 L C 2.095 178.861 176.870 -0.174 0.000 1.081 73 L CA 1.082 55.859 54.840 -0.104 0.000 0.752 73 L CB -0.273 41.757 42.059 -0.047 0.000 0.896 73 L HN 0.081 nan 8.230 nan 0.000 0.433 74 K N 0.120 120.346 120.400 -0.291 0.000 2.155 74 K HA -0.107 4.207 4.320 -0.010 0.000 0.203 74 K C 1.880 178.377 176.600 -0.172 0.000 1.052 74 K CA 1.119 57.240 56.287 -0.277 0.000 0.948 74 K CB -0.090 32.170 32.500 -0.399 0.000 0.728 74 K HN 0.486 nan 8.250 nan 0.000 0.448 75 E N -0.145 119.964 120.200 -0.151 0.000 2.060 75 E HA -0.074 4.270 4.350 -0.010 0.000 0.189 75 E C 1.749 178.286 176.600 -0.105 0.000 0.974 75 E CA 1.643 57.973 56.400 -0.117 0.000 0.808 75 E CB 0.152 29.784 29.700 -0.113 0.000 0.768 75 E HN 0.403 nan 8.360 nan 0.000 0.453 76 T N -3.990 110.503 114.554 -0.102 0.000 2.969 76 T HA 0.304 4.648 4.350 -0.010 0.000 0.250 76 T C 1.674 176.341 174.700 -0.055 0.000 1.021 76 T CA 0.530 62.578 62.100 -0.086 0.000 1.003 76 T CB 0.890 69.698 68.868 -0.101 0.000 1.040 76 T HN 0.291 nan 8.240 nan 0.000 0.492 77 G N 2.033 110.803 108.800 -0.050 0.000 2.245 77 G HA2 -0.278 3.676 3.960 -0.010 0.000 0.264 77 G HA3 -0.278 3.676 3.960 -0.010 0.000 0.264 77 G C 0.043 174.964 174.900 0.035 0.000 0.985 77 G CA 0.546 45.637 45.100 -0.014 0.000 0.625 77 G HN 0.708 nan 8.290 nan 0.000 0.536 78 K N 0.477 120.886 120.400 0.016 0.000 2.110 78 K HA 0.652 4.967 4.320 -0.010 0.000 0.263 78 K C 0.402 176.998 176.600 -0.005 0.000 0.975 78 K CA -0.052 56.253 56.287 0.029 0.000 0.895 78 K CB 1.941 34.457 32.500 0.027 0.000 1.060 78 K HN 0.542 nan 8.250 nan 0.000 0.448 79 G N -0.176 108.602 108.800 -0.037 0.000 2.600 79 G HA2 0.505 4.459 3.960 -0.010 0.000 0.293 79 G HA3 0.505 4.459 3.960 -0.010 0.000 0.293 79 G C -1.943 172.817 174.900 -0.234 0.000 1.408 79 G CA -0.512 44.487 45.100 -0.169 0.000 0.782 79 G HN 0.411 nan 8.290 nan 0.000 0.482 80 V N -0.244 119.437 119.914 -0.388 0.000 2.777 80 V HA 0.771 4.885 4.120 -0.010 0.000 0.306 80 V C -1.367 174.417 176.094 -0.517 0.000 1.112 80 V CA -0.907 61.111 62.300 -0.470 0.000 0.917 80 V CB 1.198 32.677 31.823 -0.574 0.000 1.018 80 V HN 0.640 nan 8.190 nan 0.000 0.426 84 L N 6.293 127.468 121.223 -0.081 0.000 2.325 84 L HA 0.780 5.114 4.340 -0.010 0.000 0.281 84 L C -0.923 175.864 176.870 -0.139 0.000 1.004 84 L CA -0.053 54.732 54.840 -0.091 0.000 0.823 84 L CB 1.422 43.449 42.059 -0.054 0.000 1.236 84 L HN 0.591 nan 8.230 nan 0.000 0.415 85 L N 4.509 125.634 121.223 -0.163 0.000 2.341 85 L HA 0.751 5.086 4.340 -0.010 0.000 0.278 85 L C -0.129 176.676 176.870 -0.107 0.000 1.005 85 L CA -0.414 54.311 54.840 -0.191 0.000 0.818 85 L CB 1.975 43.868 42.059 -0.276 0.000 1.259 85 L HN 0.634 nan 8.230 nan 0.000 0.418 86 T N -0.760 113.746 114.554 -0.079 0.000 2.932 86 T HA 0.201 4.545 4.350 -0.010 0.000 0.318 86 T C -0.230 174.451 174.700 -0.032 0.000 1.265 86 T CA -0.483 61.588 62.100 -0.048 0.000 1.036 86 T CB 1.655 70.502 68.868 -0.036 0.000 1.209 86 T HN 0.581 nan 8.240 nan 0.000 0.484 87 D N 2.252 122.638 120.400 -0.023 0.000 2.355 87 D HA 0.078 4.713 4.640 -0.010 0.000 0.218 87 D C 0.686 176.980 176.300 -0.009 0.000 1.004 87 D CA 0.370 54.362 54.000 -0.013 0.000 0.880 87 D CB 0.075 40.869 40.800 -0.010 0.000 0.911 87 D HN 0.623 nan 8.370 nan 0.000 0.528 88 N N 0.868 119.561 118.700 -0.010 0.000 2.741 88 N HA -0.220 4.514 4.740 -0.010 0.000 0.251 88 N C 0.310 175.817 175.510 -0.004 0.000 1.112 88 N CA 1.389 54.435 53.050 -0.006 0.000 0.750 88 N CB -0.666 37.819 38.487 -0.003 0.000 1.119 88 N HN 0.401 nan 8.380 nan 0.000 0.561 89 D N -0.958 119.439 120.400 -0.005 0.000 3.000 89 D HA 0.198 4.832 4.640 -0.010 0.000 0.190 89 D C 1.078 177.375 176.300 -0.004 0.000 1.503 89 D CA 0.571 54.569 54.000 -0.003 0.000 1.496 89 D CB 0.190 40.989 40.800 -0.002 0.000 1.163 89 D HN -0.058 nan 8.370 nan 0.000 0.231 90 K N -0.165 120.233 120.400 -0.005 0.000 2.474 90 K HA 0.370 4.684 4.320 -0.010 0.000 0.202 90 K C 0.122 176.718 176.600 -0.007 0.000 1.248 90 K CA 0.036 56.321 56.287 -0.004 0.000 0.946 90 K CB 0.681 33.180 32.500 -0.002 0.000 1.102 90 K HN 0.029 nan 8.250 nan 0.000 0.541 91 S N 2.044 117.739 115.700 -0.009 0.000 2.565 91 S HA 0.296 4.760 4.470 -0.010 0.000 0.274 91 S C -0.097 174.491 174.600 -0.020 0.000 1.309 91 S CA -0.626 57.566 58.200 -0.013 0.000 1.043 91 S CB 1.339 64.530 63.200 -0.014 0.000 0.939 91 S HN 0.221 nan 8.310 nan 0.000 0.504 92 K N 1.218 121.605 120.400 -0.022 0.000 2.523 92 K HA 0.771 5.085 4.320 -0.010 0.000 0.257 92 K C -1.868 174.712 176.600 -0.033 0.000 0.932 92 K CA -0.902 55.367 56.287 -0.030 0.000 0.812 92 K CB 2.042 34.529 32.500 -0.022 0.000 1.326 92 K HN 0.672 nan 8.250 nan 0.000 0.433 93 D N -1.086 119.284 120.400 -0.050 0.000 2.665 93 D HA 0.825 5.459 4.640 -0.010 0.000 0.287 93 D C 0.183 176.442 176.300 -0.070 0.000 1.266 93 D CA 0.876 54.845 54.000 -0.051 0.000 0.830 93 D CB 1.887 42.655 40.800 -0.053 0.000 1.356 93 D HN 1.178 nan 8.370 nan 0.000 0.437 94 G N -0.503 108.262 108.800 -0.059 0.000 2.334 94 G HA2 0.413 4.367 3.960 -0.010 0.000 0.249 94 G HA3 0.413 4.367 3.960 -0.010 0.000 0.249 94 G C -1.845 173.036 174.900 -0.033 0.000 1.327 94 G CA -0.004 45.057 45.100 -0.065 0.000 0.979 94 G HN 0.761 nan 8.290 nan 0.000 0.471 95 I N -0.572 119.981 120.570 -0.027 0.000 2.947 95 I HA 0.724 4.888 4.170 -0.010 0.000 0.301 95 I C -1.253 174.851 176.117 -0.022 0.000 1.453 95 I CA -0.802 60.492 61.300 -0.011 0.000 0.984 95 I CB 2.273 40.270 38.000 -0.005 0.000 1.333 95 I HN 0.691 nan 8.210 nan 0.000 0.475 96 R N 4.435 124.926 120.500 -0.015 0.000 2.439 96 R HA 0.779 5.114 4.340 -0.010 0.000 0.310 96 R C -1.645 174.599 176.300 -0.093 0.000 0.955 96 R CA -0.864 55.170 56.100 -0.109 0.000 0.853 96 R CB 2.100 32.320 30.300 -0.133 0.000 1.171 96 R HN 0.334 nan 8.270 nan 0.000 0.449 97 V N 4.607 124.437 119.914 -0.139 0.000 2.350 97 V HA 0.282 4.396 4.120 -0.010 0.000 0.285 97 V C -0.846 175.176 176.094 -0.121 0.000 1.014 97 V CA -0.910 61.377 62.300 -0.021 0.000 0.831 97 V CB 0.695 32.545 31.823 0.045 0.000 1.000 97 V HN 0.598 nan 8.190 nan 0.000 0.433 98 Y N 4.289 124.607 120.300 0.030 0.000 2.335 98 Y HA 0.567 5.110 4.550 -0.011 0.000 0.331 98 Y C 0.487 176.397 175.900 0.016 0.000 1.094 98 Y CA -0.356 57.744 58.100 0.001 0.000 1.253 98 Y CB 1.434 39.895 38.460 0.001 0.000 1.203 98 Y HN 0.558 nan 8.280 nan 0.000 0.508 99 V N -0.421 119.546 119.914 0.087 0.000 3.160 99 V HA 0.735 4.849 4.120 -0.010 0.000 0.310 99 V C -0.977 175.203 176.094 0.142 0.000 1.181 99 V CA -1.243 61.118 62.300 0.101 0.000 1.047 99 V CB 2.478 34.294 31.823 -0.011 0.000 1.068 99 V HN 0.705 nan 8.190 nan 0.000 0.441 100 E N 1.124 121.467 120.200 0.238 0.000 2.292 100 E HA 0.501 4.845 4.350 -0.010 0.000 0.272 100 E C -1.534 175.238 176.600 0.286 0.000 0.881 100 E CA -0.960 55.570 56.400 0.216 0.000 0.754 100 E CB 2.692 32.461 29.700 0.115 0.000 1.201 100 E HN 0.777 nan 8.360 nan 0.000 0.425 101 L N 2.432 123.767 121.223 0.186 0.000 2.513 101 L HA 0.050 4.384 4.340 -0.010 0.000 0.272 101 L C 0.402 177.217 176.870 -0.091 0.000 1.187 101 L CA 1.069 55.852 54.840 -0.095 0.000 0.895 101 L CB 0.689 42.653 42.059 -0.157 0.000 1.147 101 L HN 0.531 nan 8.230 nan 0.000 0.483 102 S N 3.325 118.941 115.700 -0.140 0.000 2.510 102 S HA 0.533 4.997 4.470 -0.010 0.000 0.230 102 S C 0.320 174.849 174.600 -0.118 0.000 1.066 102 S CA 0.358 58.504 58.200 -0.091 0.000 0.941 102 S CB 0.206 63.365 63.200 -0.068 0.000 0.829 102 S HN 0.810 nan 8.310 nan 0.000 0.530 103 A N 1.085 123.806 122.820 -0.166 0.000 2.539 103 A HA 0.658 4.972 4.320 -0.010 0.000 0.296 103 A C -2.008 175.500 177.584 -0.126 0.000 1.073 103 A CA -0.508 51.449 52.037 -0.132 0.000 0.700 103 A CB 1.486 20.403 19.000 -0.138 0.000 1.296 103 A HN 0.077 nan 8.150 nan 0.000 0.405 104 D N 1.745 122.111 120.400 -0.056 0.000 2.420 104 D HA 0.514 5.148 4.640 -0.010 0.000 0.255 104 D C -1.200 175.120 176.300 0.034 0.000 1.185 104 D CA 0.032 54.041 54.000 0.016 0.000 0.904 104 D CB 0.275 41.109 40.800 0.057 0.000 1.102 104 D HN 0.416 nan 8.370 nan 0.000 0.534 105 L N 2.907 124.168 121.223 0.065 0.000 2.325 105 L HA 0.410 4.744 4.340 -0.010 0.000 0.278 105 L C 0.959 177.876 176.870 0.078 0.000 1.023 105 L CA -0.653 54.231 54.840 0.072 0.000 0.811 105 L CB 1.999 44.133 42.059 0.124 0.000 1.249 105 L HN 0.198 nan 8.230 nan 0.000 0.431 106 Q N 0.695 120.400 119.800 -0.159 0.000 2.378 106 Q HA 0.106 4.440 4.340 -0.010 0.000 0.216 106 Q C -0.238 174.960 176.000 -1.338 0.000 0.892 106 Q CA 0.370 55.827 55.803 -0.577 0.000 0.931 106 Q CB 0.730 29.264 28.738 -0.341 0.000 1.086 106 Q HN 0.637 nan 8.270 nan 0.000 0.528 107 E N -1.556 118.277 120.200 -0.611 0.000 2.458 107 E HA 0.670 5.014 4.350 -0.010 0.000 0.278 107 E C -0.218 176.411 176.600 0.049 0.000 1.004 107 E CA -0.647 55.531 56.400 -0.371 0.000 0.823 107 E CB 1.203 30.756 29.700 -0.245 0.000 1.396 107 E HN 0.039 nan 8.360 nan 0.000 0.463 108 G N -0.082 108.806 108.800 0.148 0.000 2.408 108 G HA2 -0.200 3.754 3.960 -0.010 0.000 0.682 108 G HA3 -0.200 3.754 3.960 -0.010 0.000 0.682 108 G C 0.100 175.110 174.900 0.183 0.000 1.303 108 G CA 0.047 45.254 45.100 0.179 0.000 0.966 108 G HN 0.456 nan 8.290 nan 0.000 0.560 109 E N -1.083 119.155 120.200 0.063 0.000 2.208 109 E HA -0.007 4.338 4.350 -0.010 0.000 0.193 109 E C 2.118 178.620 176.600 -0.162 0.000 0.988 109 E CA 2.500 58.839 56.400 -0.102 0.000 0.828 109 E CB -0.368 29.179 29.700 -0.254 0.000 0.763 109 E HN 0.554 nan 8.360 nan 0.000 0.478 110 Y N -1.115 119.239 120.300 0.091 0.000 2.184 110 Y HA 0.070 4.619 4.550 -0.002 0.000 0.290 110 Y C 2.040 178.002 175.900 0.103 0.000 1.129 110 Y CA 1.353 59.502 58.100 0.081 0.000 1.144 110 Y CB -0.644 37.864 38.460 0.080 0.000 0.995 110 Y HN 0.311 nan 8.280 nan 0.000 0.513 111 F N 1.200 121.257 119.950 0.178 0.000 2.134 111 F HA -0.230 4.291 4.527 -0.010 0.000 0.299 111 F C 2.047 177.886 175.800 0.066 0.000 1.097 111 F CA 1.975 60.039 58.000 0.106 0.000 1.264 111 F CB -0.307 38.743 39.000 0.084 0.000 1.001 111 F HN 0.037 nan 8.300 nan 0.000 0.479 112 D N -0.299 120.192 120.400 0.152 0.000 2.183 112 D HA -0.152 4.482 4.640 -0.010 0.000 0.203 112 D C 2.358 178.627 176.300 -0.051 0.000 0.969 112 D CA 0.993 55.014 54.000 0.035 0.000 0.842 112 D CB -0.216 40.637 40.800 0.088 0.000 0.957 112 D HN 0.296 nan 8.370 nan 0.000 0.484 113 R N -0.317 120.157 120.500 -0.044 0.000 2.090 113 R HA -0.037 4.297 4.340 -0.010 0.000 0.228 113 R C 2.106 178.373 176.300 -0.054 0.000 1.110 113 R CA 0.827 56.895 56.100 -0.054 0.000 0.973 113 R CB -0.342 29.920 30.300 -0.064 0.000 0.869 113 R HN 0.160 nan 8.270 nan 0.000 0.440 114 I N 1.686 122.220 120.570 -0.059 0.000 2.546 114 I HA -0.113 4.051 4.170 -0.010 0.000 0.255 114 I C 2.417 178.465 176.117 -0.115 0.000 1.163 114 I CA 1.796 63.060 61.300 -0.059 0.000 1.457 114 I CB -0.205 37.779 38.000 -0.027 0.000 1.092 114 I HN 0.237 nan 8.210 nan 0.000 0.434 115 K N 0.164 120.435 120.400 -0.214 0.000 2.057 115 K HA -0.143 4.171 4.320 -0.010 0.000 0.206 115 K C 2.260 178.794 176.600 -0.111 0.000 1.050 115 K CA 1.789 57.940 56.287 -0.226 0.000 0.935 115 K CB -1.170 31.136 32.500 -0.322 0.000 0.715 115 K HN 0.331 nan 8.250 nan 0.000 0.439 116 K N -0.166 120.184 120.400 -0.083 0.000 2.057 116 K HA -0.096 4.218 4.320 -0.010 0.000 0.207 116 K C 2.366 178.940 176.600 -0.044 0.000 1.049 116 K CA 1.396 57.651 56.287 -0.052 0.000 0.931 116 K CB -0.366 32.108 32.500 -0.042 0.000 0.714 116 K HN 0.686 nan 8.250 nan 0.000 0.440 117 R N 0.259 120.735 120.500 -0.041 0.000 2.075 117 R HA -0.059 4.275 4.340 -0.010 0.000 0.232 117 R C 2.342 178.632 176.300 -0.017 0.000 1.126 117 R CA 1.567 57.652 56.100 -0.025 0.000 0.963 117 R CB -0.423 29.868 30.300 -0.015 0.000 0.858 117 R HN 0.244 nan 8.270 nan 0.000 0.435 118 L N 1.607 122.816 121.223 -0.023 0.000 2.083 118 L HA -0.145 4.189 4.340 -0.010 0.000 0.209 118 L C 1.188 178.034 176.870 -0.039 0.000 1.083 118 L CA 1.914 56.741 54.840 -0.022 0.000 0.752 118 L CB -0.480 41.553 42.059 -0.043 0.000 0.899 118 L HN 0.162 nan 8.230 nan 0.000 0.433 119 D N 0.068 120.441 120.400 -0.044 0.000 2.263 119 D HA -0.115 4.519 4.640 -0.010 0.000 0.208 119 D C 1.414 177.690 176.300 -0.040 0.000 0.971 119 D CA 1.290 55.265 54.000 -0.043 0.000 0.867 119 D CB -0.468 40.309 40.800 -0.040 0.000 0.929 119 D HN 0.654 nan 8.370 nan 0.000 0.492 120 N N 0.246 118.924 118.700 -0.035 0.000 2.378 120 N HA 0.185 4.919 4.740 -0.010 0.000 0.243 120 N C 0.168 175.656 175.510 -0.037 0.000 1.137 120 N CA 0.005 53.034 53.050 -0.036 0.000 0.862 120 N CB 0.056 38.523 38.487 -0.032 0.000 1.116 120 N HN -0.022 nan 8.380 nan 0.000 0.499 121 T N -2.533 111.995 114.554 -0.043 0.000 2.838 121 T HA 0.307 4.651 4.350 -0.010 0.000 0.292 121 T C 1.217 175.838 174.700 -0.132 0.000 1.113 121 T CA -0.085 61.982 62.100 -0.054 0.000 1.008 121 T CB 1.107 69.990 68.868 0.025 0.000 1.259 121 T HN 0.154 nan 8.240 nan 0.000 0.520 122 T N 0.443 114.836 114.554 -0.268 0.000 2.881 122 T HA -0.073 4.271 4.350 -0.010 0.000 0.270 122 T C 0.807 175.238 174.700 -0.449 0.000 1.068 122 T CA 1.512 63.358 62.100 -0.423 0.000 1.131 122 T CB -0.406 68.058 68.868 -0.672 0.000 0.871 122 T HN 0.574 nan 8.240 nan 0.000 0.479 123 Y N 0.960 121.219 120.300 -0.068 0.000 2.537 123 Y HA 0.282 4.827 4.550 -0.009 0.000 0.303 123 Y C 2.090 177.905 175.900 -0.141 0.000 1.176 123 Y CA -0.948 57.078 58.100 -0.122 0.000 1.273 123 Y CB -0.560 37.489 38.460 -0.686 0.000 1.110 123 Y HN -0.018 nan 8.280 nan 0.000 0.518 124 K N 0.940 121.324 120.400 -0.026 0.000 2.113 124 K HA -0.186 4.128 4.320 -0.010 0.000 0.208 124 K C 1.393 177.969 176.600 -0.038 0.000 1.047 124 K CA 1.967 58.227 56.287 -0.044 0.000 0.928 124 K CB -0.501 31.967 32.500 -0.054 0.000 0.716 124 K HN 0.513 nan 8.250 nan 0.000 0.446 125 N N -0.237 118.435 118.700 -0.048 0.000 2.521 125 N HA 0.057 4.791 4.740 -0.010 0.000 0.188 125 N C -0.366 175.012 175.510 -0.221 0.000 1.146 125 N CA 0.382 53.349 53.050 -0.139 0.000 0.893 125 N CB -0.198 38.162 38.487 -0.211 0.000 0.975 125 N HN 0.307 nan 8.380 nan 0.000 0.451 126 F N 2.575 122.465 119.950 -0.102 0.000 2.411 126 F HA 0.282 4.803 4.527 -0.011 0.000 0.355 126 F C -1.603 174.173 175.800 -0.040 0.000 1.117 126 F CA -2.371 55.587 58.000 -0.069 0.000 1.139 126 F CB 0.792 39.704 39.000 -0.146 0.000 1.120 126 F HN -0.149 nan 8.300 nan 0.000 0.493 127 P HA -0.050 nan 4.420 nan 0.000 0.264 127 P C -0.510 176.909 177.300 0.199 0.000 1.193 127 P CA -0.207 62.977 63.100 0.140 0.000 0.763 127 P CB 0.886 32.655 31.700 0.115 0.000 0.810 128 L N 4.464 125.784 121.223 0.161 0.000 2.407 128 L HA 0.075 4.409 4.340 -0.010 0.000 0.282 128 L C 1.316 178.344 176.870 0.263 0.000 1.110 128 L CA 0.583 55.524 54.840 0.167 0.000 0.863 128 L CB -0.169 41.861 42.059 -0.047 0.000 1.207 128 L HN 0.277 nan 8.230 nan 0.000 0.454 129 K N 2.864 123.384 120.400 0.200 0.000 2.098 129 K HA 0.129 4.443 4.320 -0.010 0.000 0.203 129 K C -0.072 176.624 176.600 0.161 0.000 1.051 129 K CA 0.821 57.186 56.287 0.129 0.000 0.957 129 K CB 0.156 32.650 32.500 -0.011 0.000 0.738 129 K HN 0.633 nan 8.250 nan 0.000 0.447 130 N N -1.148 117.645 118.700 0.156 0.000 2.416 130 N HA 0.179 4.913 4.740 -0.010 0.000 0.276 130 N C -1.862 173.786 175.510 0.229 0.000 1.261 130 N CA -0.700 52.465 53.050 0.192 0.000 0.790 130 N CB 2.186 40.681 38.487 0.014 0.000 1.554 130 N HN 0.022 nan 8.380 nan 0.000 0.481 131 C N 2.367 121.843 119.300 0.293 0.000 2.291 131 C HA 0.556 5.010 4.460 -0.010 0.000 0.322 131 C C -0.882 174.175 174.990 0.112 0.000 1.205 131 C CA -0.735 58.401 59.018 0.197 0.000 1.495 131 C CB -1.671 26.231 27.740 0.271 0.000 2.127 131 C HN 0.583 nan 8.230 nan 0.000 0.452 132 L N 6.600 127.854 121.223 0.053 0.000 2.290 132 L HA 0.545 4.879 4.340 -0.010 0.000 0.284 132 L C -0.113 176.624 176.870 -0.222 0.000 1.078 132 L CA -0.362 54.401 54.840 -0.128 0.000 0.815 132 L CB 1.173 43.125 42.059 -0.179 0.000 1.162 132 L HN 0.354 nan 8.230 nan 0.000 0.435 133 V N 3.778 123.501 119.914 -0.317 0.000 2.398 133 V HA 0.433 4.547 4.120 -0.010 0.000 0.286 133 V C -0.308 175.582 176.094 -0.341 0.000 1.026 133 V CA -0.359 61.813 62.300 -0.213 0.000 0.868 133 V CB 1.311 33.032 31.823 -0.170 0.000 0.982 133 V HN 0.374 nan 8.190 nan 0.000 0.443 134 F N 2.189 122.180 119.950 0.069 0.000 2.522 134 F HA 0.567 5.093 4.527 -0.001 0.000 0.324 134 F C 0.256 176.093 175.800 0.061 0.000 1.077 134 F CA -0.795 57.256 58.000 0.084 0.000 0.944 134 F CB 2.083 41.186 39.000 0.171 0.000 1.175 134 F HN 0.308 nan 8.300 nan 0.000 0.468 135 K N 3.761 124.310 120.400 0.249 0.000 2.183 135 K HA 0.583 4.897 4.320 -0.010 0.000 0.274 135 K C -0.569 176.134 176.600 0.172 0.000 1.009 135 K CA -0.434 55.948 56.287 0.157 0.000 0.888 135 K CB 0.588 33.146 32.500 0.098 0.000 1.078 135 K HN 0.644 nan 8.250 nan 0.000 0.459 136 I N 5.048 125.699 120.570 0.135 0.000 2.416 136 I HA 0.094 4.258 4.170 -0.010 0.000 0.288 136 I C 1.290 177.470 176.117 0.105 0.000 1.051 136 I CA -0.231 61.143 61.300 0.123 0.000 1.375 136 I CB 1.508 39.566 38.000 0.095 0.000 1.407 136 I HN 0.490 nan 8.210 nan 0.000 0.516 137 V N 5.000 124.986 119.914 0.121 0.000 2.672 137 V HA 0.121 4.235 4.120 -0.010 0.000 0.242 137 V C 0.400 176.542 176.094 0.080 0.000 1.059 137 V CA 0.999 63.355 62.300 0.094 0.000 1.081 137 V CB -0.116 31.767 31.823 0.100 0.000 0.752 137 V HN 0.726 nan 8.190 nan 0.000 0.472 138 K N -0.590 119.888 120.400 0.129 0.000 2.578 138 K HA 0.566 4.880 4.320 -0.010 0.000 0.269 138 K C -1.909 174.818 176.600 0.211 0.000 0.941 138 K CA -0.318 56.032 56.287 0.105 0.000 0.847 138 K CB 1.715 34.206 32.500 -0.015 0.000 1.397 138 K HN 0.082 nan 8.250 nan 0.000 0.422 139 I N 4.916 125.571 120.570 0.142 0.000 2.418 139 I HA 0.439 4.603 4.170 -0.010 0.000 0.287 139 I C -0.686 175.511 176.117 0.133 0.000 1.008 139 I CA -0.851 60.538 61.300 0.148 0.000 1.104 139 I CB 1.256 39.299 38.000 0.072 0.000 1.264 139 I HN 0.345 nan 8.210 nan 0.000 0.438 140 L N 7.220 128.558 121.223 0.191 0.000 2.323 140 L HA 0.631 4.965 4.340 -0.010 0.000 0.265 140 L C -2.308 174.618 176.870 0.093 0.000 1.012 140 L CA -1.979 52.946 54.840 0.142 0.000 0.820 140 L CB 2.379 44.561 42.059 0.204 0.000 1.334 140 L HN 0.277 nan 8.230 nan 0.000 0.427 141 P HA 0.022 nan 4.420 nan 0.000 0.272 141 P C 0.894 178.220 177.300 0.043 0.000 1.240 141 P CA -0.277 62.846 63.100 0.039 0.000 0.791 141 P CB 1.043 32.761 31.700 0.031 0.000 0.978 142 V N 0.280 120.207 119.914 0.021 0.000 2.469 142 V HA -0.170 3.944 4.120 -0.010 0.000 0.251 142 V C 1.198 177.306 176.094 0.023 0.000 1.064 142 V CA 2.697 65.005 62.300 0.013 0.000 1.066 142 V CB -0.791 31.027 31.823 -0.007 0.000 0.667 142 V HN 0.902 nan 8.190 nan 0.000 0.461 143 S N -1.034 114.682 115.700 0.026 0.000 2.461 143 S HA 0.409 4.873 4.470 -0.010 0.000 0.245 143 S C -1.055 173.563 174.600 0.030 0.000 1.039 143 S CA -0.773 57.444 58.200 0.028 0.000 1.077 143 S CB 0.125 63.336 63.200 0.018 0.000 1.171 143 S HN 0.126 nan 8.310 nan 0.000 0.433 144 L N 3.468 124.713 121.223 0.036 0.000 2.456 144 L HA 0.449 4.783 4.340 -0.010 0.000 0.277 144 L C -0.499 176.388 176.870 0.028 0.000 1.124 144 L CA -0.340 54.522 54.840 0.035 0.000 0.880 144 L CB 0.379 42.460 42.059 0.037 0.000 1.192 144 L HN 0.632 nan 8.230 nan 0.000 0.463 145 L N 4.100 125.339 121.223 0.026 0.000 2.415 145 L HA 0.608 4.942 4.340 -0.010 0.000 0.268 145 L C 0.308 177.190 176.870 0.019 0.000 0.984 145 L CA 0.092 54.944 54.840 0.020 0.000 0.853 145 L CB 1.130 43.199 42.059 0.016 0.000 1.215 145 L HN 0.653 nan 8.230 nan 0.000 0.419 146 R N 0.000 120.510 120.500 0.017 0.000 2.786 146 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 146 R CA 0.000 56.108 56.100 0.014 0.000 0.921 146 R CB 0.000 30.308 30.300 0.013 0.000 0.687 146 R HN 0.000 nan 8.270 nan 0.000 0.535