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 2cwo_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKFFLKDGET SRALSRSESL LRRVKELGTN SQQSEISECV DEFNELASFN DATA SEQUENCE HLLVTVEHRE WMEQXXXXXX XXXXXXRIGE MLKEIRAFLK VRVVTPMHKE DATA SEQUENCE TASDTLNAFL EEYCRITGLA REDALREKMR KVKSVVLFHH SELLKFEVTE DATA SEQUENCE NMFSYTELLK LNLSLRVISS QILGMAI 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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 K N 1.625 122.042 120.400 0.028 0.000 2.201 2 K HA 0.518 4.839 4.320 0.001 0.000 0.278 2 K C -1.097 175.468 176.600 -0.058 0.000 1.027 2 K CA -0.209 56.008 56.287 -0.116 0.000 0.909 2 K CB 0.809 33.191 32.500 -0.198 0.000 1.062 2 K HN 0.134 nan 8.250 nan 0.000 0.465 3 F N 1.455 121.215 119.950 -0.316 0.000 2.613 3 F HA 0.628 5.156 4.527 0.001 0.000 0.314 3 F C -1.497 174.050 175.800 -0.421 0.000 1.075 3 F CA -1.325 56.551 58.000 -0.207 0.000 0.945 3 F CB 0.845 39.797 39.000 -0.079 0.000 1.310 3 F HN 0.183 nan 8.300 nan 0.000 0.467 4 F N 1.932 121.922 119.950 0.066 0.000 2.538 4 F HA 0.704 5.232 4.527 0.001 0.000 0.325 4 F C -0.624 175.245 175.800 0.114 0.000 1.066 4 F CA -1.312 56.676 58.000 -0.018 0.000 0.946 4 F CB 1.857 40.850 39.000 -0.012 0.000 1.199 4 F HN 0.422 nan 8.300 nan 0.000 0.473 5 L N 0.128 121.497 121.223 0.243 0.000 2.325 5 L HA 0.654 4.995 4.340 0.001 0.000 0.279 5 L C -0.690 176.298 176.870 0.197 0.000 1.054 5 L CA -1.624 53.343 54.840 0.213 0.000 0.804 5 L CB 0.062 42.201 42.059 0.133 0.000 1.200 5 L HN 0.353 nan 8.230 nan 0.000 0.436 6 K N 1.030 121.541 120.400 0.185 0.000 2.401 6 K HA 0.150 4.470 4.320 0.001 0.000 0.278 6 K C 0.560 177.239 176.600 0.133 0.000 1.018 6 K CA 0.043 56.413 56.287 0.138 0.000 0.981 6 K CB 0.102 32.675 32.500 0.121 0.000 0.933 6 K HN 0.694 nan 8.250 nan 0.000 0.477 7 D N 1.891 122.348 120.400 0.095 0.000 2.183 7 D HA -0.088 4.552 4.640 0.001 0.000 0.203 7 D C 1.073 177.419 176.300 0.077 0.000 0.969 7 D CA 0.897 54.948 54.000 0.087 0.000 0.842 7 D CB -0.551 40.285 40.800 0.060 0.000 0.957 7 D HN 0.674 nan 8.370 nan 0.000 0.484 8 G N 0.287 109.123 108.800 0.060 0.000 3.337 8 G HA2 -0.005 3.956 3.960 0.001 0.000 0.226 8 G HA3 -0.005 3.956 3.960 0.001 0.000 0.226 8 G C 0.940 175.862 174.900 0.037 0.000 1.295 8 G CA -0.029 45.095 45.100 0.041 0.000 1.427 8 G HN 0.125 nan 8.290 nan 0.000 0.535 9 E N -1.072 119.171 120.200 0.071 0.000 2.520 9 E HA 0.057 4.408 4.350 0.001 0.000 0.201 9 E C 2.499 179.100 176.600 0.002 0.000 0.894 9 E CA 0.620 57.069 56.400 0.082 0.000 1.161 9 E CB -0.112 29.739 29.700 0.251 0.000 1.137 9 E HN 0.087 nan 8.360 nan 0.000 0.510 10 T N 0.173 114.818 114.554 0.152 0.000 2.746 10 T HA -0.097 4.253 4.350 0.001 0.000 0.267 10 T C 1.768 176.450 174.700 -0.029 0.000 1.039 10 T CA 1.774 63.955 62.100 0.135 0.000 1.142 10 T CB -0.281 68.708 68.868 0.202 0.000 0.866 10 T HN 0.078 nan 8.240 nan 0.000 0.444 11 S N 0.908 116.601 115.700 -0.012 0.000 2.387 11 S HA -0.016 4.455 4.470 0.001 0.000 0.226 11 S C 2.054 176.609 174.600 -0.075 0.000 1.026 11 S CA 0.538 58.718 58.200 -0.032 0.000 0.972 11 S CB -0.228 62.968 63.200 -0.008 0.000 0.814 11 S HN 0.176 nan 8.310 nan 0.000 0.477 12 R N 2.378 122.823 120.500 -0.091 0.000 2.117 12 R HA 0.032 4.372 4.340 0.001 0.000 0.243 12 R C 1.926 178.115 176.300 -0.184 0.000 1.143 12 R CA 1.697 57.728 56.100 -0.114 0.000 0.968 12 R CB -1.008 29.233 30.300 -0.098 0.000 0.863 12 R HN 0.411 nan 8.270 nan 0.000 0.444 13 A N -0.305 122.325 122.820 -0.317 0.000 2.081 13 A HA 0.096 4.417 4.320 0.001 0.000 0.214 13 A C 2.019 179.465 177.584 -0.230 0.000 1.158 13 A CA 0.374 52.159 52.037 -0.420 0.000 0.724 13 A CB -0.264 18.117 19.000 -1.032 0.000 0.826 13 A HN 0.319 nan 8.150 nan 0.000 0.463 14 L N 0.564 121.699 121.223 -0.147 0.000 2.068 14 L HA -0.071 4.270 4.340 0.001 0.000 0.204 14 L C 2.409 179.249 176.870 -0.050 0.000 1.076 14 L CA 2.428 57.228 54.840 -0.066 0.000 0.753 14 L CB -0.576 41.465 42.059 -0.029 0.000 0.910 14 L HN 0.512 nan 8.230 nan 0.000 0.439 15 S N -1.266 114.402 115.700 -0.053 0.000 2.527 15 S HA -0.121 4.349 4.470 0.001 0.000 0.222 15 S C 1.937 176.512 174.600 -0.041 0.000 0.985 15 S CA 0.222 58.400 58.200 -0.037 0.000 0.921 15 S CB -0.262 62.919 63.200 -0.030 0.000 0.772 15 S HN 0.379 nan 8.310 nan 0.000 0.529 16 R N 1.726 122.187 120.500 -0.064 0.000 2.115 16 R HA -0.022 4.318 4.340 0.001 0.000 0.226 16 R C 2.449 178.727 176.300 -0.037 0.000 1.100 16 R CA 1.465 57.530 56.100 -0.059 0.000 0.980 16 R CB -0.237 30.007 30.300 -0.094 0.000 0.875 16 R HN 0.622 nan 8.270 nan 0.000 0.445 17 S N -0.719 114.959 115.700 -0.038 0.000 2.439 17 S HA 0.003 4.473 4.470 0.001 0.000 0.224 17 S C 1.614 176.222 174.600 0.013 0.000 1.029 17 S CA 0.274 58.472 58.200 -0.003 0.000 0.946 17 S CB 0.116 63.312 63.200 -0.006 0.000 0.797 17 S HN 0.323 nan 8.310 nan 0.000 0.504 18 E N 1.641 121.841 120.200 0.000 0.000 2.097 18 E HA -0.136 4.215 4.350 0.001 0.000 0.196 18 E C 2.029 178.629 176.600 -0.000 0.000 1.000 18 E CA 1.723 58.126 56.400 0.005 0.000 0.804 18 E CB -0.140 29.558 29.700 -0.003 0.000 0.740 18 E HN 0.840 nan 8.360 nan 0.000 0.454 19 S N 0.102 115.797 115.700 -0.008 0.000 2.528 19 S HA -0.015 4.455 4.470 0.001 0.000 0.219 19 S C 1.799 176.393 174.600 -0.010 0.000 0.985 19 S CA -0.032 58.160 58.200 -0.014 0.000 0.914 19 S CB 0.091 63.281 63.200 -0.017 0.000 0.776 19 S HN 0.113 nan 8.310 nan 0.000 0.526 20 L N 1.583 122.810 121.223 0.007 0.000 1.994 20 L HA 0.127 4.468 4.340 0.001 0.000 0.208 20 L C 2.150 179.029 176.870 0.014 0.000 1.071 20 L CA 1.492 56.347 54.840 0.025 0.000 0.745 20 L CB -1.006 41.094 42.059 0.069 0.000 0.892 20 L HN 0.345 nan 8.230 nan 0.000 0.431 21 L N -0.202 121.035 121.223 0.024 0.000 1.990 21 L HA -0.234 4.106 4.340 0.001 0.000 0.213 21 L C 2.715 179.531 176.870 -0.090 0.000 1.072 21 L CA 1.733 56.572 54.840 -0.002 0.000 0.755 21 L CB -0.784 41.295 42.059 0.035 0.000 0.889 21 L HN 0.271 nan 8.230 nan 0.000 0.432 22 R N -0.143 120.316 120.500 -0.067 0.000 2.115 22 R HA -0.255 4.085 4.340 0.001 0.000 0.239 22 R C 2.391 178.622 176.300 -0.114 0.000 1.133 22 R CA 2.199 58.246 56.100 -0.088 0.000 0.935 22 R CB -1.177 29.091 30.300 -0.054 0.000 0.853 22 R HN 0.527 nan 8.270 nan 0.000 0.433 23 R N 0.675 121.126 120.500 -0.082 0.000 2.096 23 R HA -0.078 4.263 4.340 0.001 0.000 0.235 23 R C 2.099 178.334 176.300 -0.109 0.000 1.127 23 R CA 1.455 57.508 56.100 -0.078 0.000 0.968 23 R CB -0.180 30.093 30.300 -0.045 0.000 0.861 23 R HN 0.054 nan 8.270 nan 0.000 0.440 24 V N 1.525 121.362 119.914 -0.129 0.000 2.427 24 V HA -0.169 3.951 4.120 0.001 0.000 0.248 24 V C 2.052 177.963 176.094 -0.304 0.000 1.051 24 V CA 1.752 63.959 62.300 -0.155 0.000 1.048 24 V CB -0.342 31.429 31.823 -0.087 0.000 0.666 24 V HN 0.369 nan 8.190 nan 0.000 0.456 25 K N -0.303 119.807 120.400 -0.483 0.000 2.360 25 K HA -0.164 4.156 4.320 0.001 0.000 0.201 25 K C 1.945 178.368 176.600 -0.294 0.000 1.046 25 K CA 0.922 56.830 56.287 -0.632 0.000 0.940 25 K CB -0.046 32.108 32.500 -0.576 0.000 0.748 25 K HN 0.413 nan 8.250 nan 0.000 0.465 26 E N 0.567 120.651 120.200 -0.194 0.000 2.285 26 E HA 0.009 4.360 4.350 0.001 0.000 0.194 26 E C 0.674 177.222 176.600 -0.087 0.000 0.997 26 E CA 0.334 56.665 56.400 -0.115 0.000 0.845 26 E CB -0.001 29.645 29.700 -0.090 0.000 0.782 26 E HN 0.282 nan 8.360 nan 0.000 0.491 27 L N 0.403 121.570 121.223 -0.093 0.000 2.483 27 L HA 0.268 4.609 4.340 0.001 0.000 0.276 27 L C 0.948 177.792 176.870 -0.043 0.000 1.213 27 L CA 0.233 55.034 54.840 -0.065 0.000 0.843 27 L CB 0.457 42.476 42.059 -0.067 0.000 1.107 27 L HN 0.017 nan 8.230 nan 0.000 0.487 28 G N -0.424 108.353 108.800 -0.039 0.000 2.645 28 G HA2 0.395 4.355 3.960 0.001 0.000 0.292 28 G HA3 0.395 4.355 3.960 0.001 0.000 0.292 28 G C -0.654 174.225 174.900 -0.035 0.000 1.415 28 G CA -0.438 44.646 45.100 -0.028 0.000 0.785 28 G HN 0.468 nan 8.290 nan 0.000 0.483 29 T N -0.023 114.512 114.554 -0.031 0.000 4.219 29 T HA 0.332 4.683 4.350 0.001 0.000 0.263 29 T C 0.529 175.210 174.700 -0.032 0.000 1.217 29 T CA 0.202 62.280 62.100 -0.037 0.000 1.145 29 T CB -0.621 68.227 68.868 -0.032 0.000 1.298 29 T HN 1.150 nan 8.240 nan 0.000 0.999 30 N N -1.769 116.910 118.700 -0.036 0.000 2.226 30 N HA -0.103 4.637 4.740 0.001 0.000 0.244 30 N C -0.671 174.819 175.510 -0.033 0.000 1.449 30 N CA -0.412 52.620 53.050 -0.031 0.000 1.568 30 N CB -0.817 37.656 38.487 -0.023 0.000 1.272 30 N HN 0.368 nan 8.380 nan 0.000 0.782 31 S N 1.098 116.774 115.700 -0.039 0.000 2.549 31 S HA 0.332 4.802 4.470 0.001 0.000 0.279 31 S C 0.269 174.843 174.600 -0.043 0.000 1.321 31 S CA -0.399 57.776 58.200 -0.041 0.000 1.054 31 S CB 1.122 64.293 63.200 -0.049 0.000 0.899 31 S HN 0.214 nan 8.310 nan 0.000 0.497 32 Q N 1.619 121.397 119.800 -0.036 0.000 2.417 32 Q HA 0.163 4.503 4.340 0.001 0.000 0.241 32 Q C 1.327 177.302 176.000 -0.042 0.000 1.008 32 Q CA -0.246 55.536 55.803 -0.034 0.000 0.901 32 Q CB 0.331 29.053 28.738 -0.026 0.000 1.259 32 Q HN 0.490 nan 8.270 nan 0.000 0.489 33 Q N 0.535 120.311 119.800 -0.041 0.000 2.152 33 Q HA -0.185 4.156 4.340 0.001 0.000 0.206 33 Q C 1.841 177.819 176.000 -0.037 0.000 0.985 33 Q CA 1.912 57.688 55.803 -0.045 0.000 0.863 33 Q CB -0.409 28.307 28.738 -0.037 0.000 0.904 33 Q HN 0.868 nan 8.270 nan 0.000 0.422 34 S N 0.513 116.198 115.700 -0.026 0.000 2.374 34 S HA -0.194 4.277 4.470 0.001 0.000 0.227 34 S C 1.767 176.353 174.600 -0.023 0.000 1.037 34 S CA 1.212 59.400 58.200 -0.020 0.000 1.024 34 S CB -0.196 62.995 63.200 -0.015 0.000 0.861 34 S HN 0.252 nan 8.310 nan 0.000 0.456 35 E N 1.696 121.878 120.200 -0.030 0.000 1.998 35 E HA -0.037 4.313 4.350 0.001 0.000 0.195 35 E C 2.103 178.679 176.600 -0.041 0.000 0.994 35 E CA 1.253 57.634 56.400 -0.032 0.000 0.835 35 E CB -0.581 29.097 29.700 -0.036 0.000 0.786 35 E HN 0.554 nan 8.360 nan 0.000 0.467 36 I N 1.551 122.086 120.570 -0.058 0.000 2.188 36 I HA -0.434 3.736 4.170 0.001 0.000 0.246 36 I C 2.618 178.688 176.117 -0.079 0.000 1.033 36 I CA 2.073 63.323 61.300 -0.083 0.000 1.307 36 I CB -0.620 37.315 38.000 -0.110 0.000 1.005 36 I HN 0.188 nan 8.210 nan 0.000 0.421 37 S N 0.727 116.393 115.700 -0.057 0.000 2.406 37 S HA -0.199 4.272 4.470 0.001 0.000 0.228 37 S C 1.738 176.331 174.600 -0.011 0.000 1.020 37 S CA 1.147 59.323 58.200 -0.039 0.000 0.965 37 S CB -0.518 62.668 63.200 -0.024 0.000 0.798 37 S HN 0.735 nan 8.310 nan 0.000 0.488 38 E N -0.108 120.087 120.200 -0.007 0.000 2.216 38 E HA -0.013 4.338 4.350 0.001 0.000 0.192 38 E C 2.085 178.698 176.600 0.022 0.000 0.988 38 E CA 0.783 57.189 56.400 0.010 0.000 0.834 38 E CB -0.833 28.870 29.700 0.005 0.000 0.772 38 E HN 0.525 nan 8.360 nan 0.000 0.479 39 C N 0.835 120.137 119.300 0.003 0.000 2.425 39 C HA -0.081 4.380 4.460 0.001 0.000 0.277 39 C C 2.629 177.653 174.990 0.058 0.000 1.280 39 C CA 0.701 59.727 59.018 0.014 0.000 1.744 39 C CB -0.711 27.011 27.740 -0.030 0.000 1.989 39 C HN 0.395 nan 8.230 nan 0.000 0.491 40 V N 0.750 120.682 119.914 0.030 0.000 2.307 40 V HA -0.156 3.964 4.120 0.001 0.000 0.245 40 V C 2.168 178.384 176.094 0.203 0.000 1.045 40 V CA 2.314 64.675 62.300 0.102 0.000 1.024 40 V CB -0.740 31.095 31.823 0.020 0.000 0.651 40 V HN 0.454 nan 8.190 nan 0.000 0.449 41 D N -0.033 120.440 120.400 0.120 0.000 2.204 41 D HA -0.269 4.372 4.640 0.001 0.000 0.189 41 D C 2.103 178.475 176.300 0.121 0.000 1.006 41 D CA 2.136 56.200 54.000 0.106 0.000 0.855 41 D CB -0.264 40.573 40.800 0.062 0.000 0.946 41 D HN 0.560 nan 8.370 nan 0.000 0.448 42 E N -0.027 120.242 120.200 0.114 0.000 2.023 42 E HA -0.188 4.163 4.350 0.001 0.000 0.196 42 E C 2.059 178.742 176.600 0.138 0.000 1.003 42 E CA 0.975 57.435 56.400 0.099 0.000 0.809 42 E CB -0.795 28.956 29.700 0.085 0.000 0.755 42 E HN 0.305 nan 8.360 nan 0.000 0.449 43 F N 1.507 121.493 119.950 0.059 0.000 2.087 43 F HA -0.323 4.205 4.527 0.000 0.000 0.299 43 F C 2.122 177.977 175.800 0.093 0.000 1.100 43 F CA 2.377 60.429 58.000 0.088 0.000 1.226 43 F CB -0.569 38.511 39.000 0.133 0.000 0.983 43 F HN 0.135 nan 8.300 nan 0.000 0.479 44 N N 0.166 119.012 118.700 0.243 0.000 2.104 44 N HA -0.223 4.518 4.740 0.001 0.000 0.190 44 N C 1.851 177.343 175.510 -0.029 0.000 1.024 44 N CA 1.773 54.882 53.050 0.098 0.000 0.853 44 N CB -0.203 38.393 38.487 0.182 0.000 1.008 44 N HN 0.544 nan 8.380 nan 0.000 0.424 45 E N 0.682 120.887 120.200 0.009 0.000 2.031 45 E HA -0.169 4.181 4.350 0.001 0.000 0.193 45 E C 2.272 178.877 176.600 0.009 0.000 0.994 45 E CA 0.879 57.289 56.400 0.016 0.000 0.800 45 E CB -0.132 29.585 29.700 0.029 0.000 0.752 45 E HN 0.325 nan 8.360 nan 0.000 0.447 46 L N 0.747 121.944 121.223 -0.044 0.000 2.043 46 L HA -0.255 4.086 4.340 0.001 0.000 0.212 46 L C 2.624 179.449 176.870 -0.074 0.000 1.075 46 L CA 1.236 56.045 54.840 -0.051 0.000 0.752 46 L CB -0.603 41.396 42.059 -0.100 0.000 0.891 46 L HN 0.147 nan 8.230 nan 0.000 0.432 47 A N -0.448 122.201 122.820 -0.285 0.000 1.892 47 A HA -0.263 4.058 4.320 0.001 0.000 0.218 47 A C 2.507 180.060 177.584 -0.051 0.000 1.188 47 A CA 2.419 54.298 52.037 -0.262 0.000 0.631 47 A CB -0.796 17.943 19.000 -0.435 0.000 0.822 47 A HN 0.430 nan 8.150 nan 0.000 0.447 48 S N -1.126 114.566 115.700 -0.014 0.000 2.354 48 S HA -0.170 4.301 4.470 0.001 0.000 0.219 48 S C 1.690 176.350 174.600 0.101 0.000 1.035 48 S CA 1.494 59.716 58.200 0.037 0.000 1.037 48 S CB -0.706 62.514 63.200 0.033 0.000 0.956 48 S HN 0.641 nan 8.310 nan 0.000 0.428 49 F N 3.154 123.103 119.950 -0.002 0.000 2.087 49 F HA -0.291 4.236 4.527 0.001 0.000 0.299 49 F C 2.166 177.990 175.800 0.041 0.000 1.100 49 F CA 1.939 59.953 58.000 0.023 0.000 1.226 49 F CB -0.642 38.362 39.000 0.008 0.000 0.983 49 F HN 0.151 nan 8.300 nan 0.000 0.479 50 N N -0.416 118.437 118.700 0.256 0.000 2.094 50 N HA -0.319 4.421 4.740 0.001 0.000 0.191 50 N C 1.888 177.409 175.510 0.018 0.000 1.023 50 N CA 1.935 55.073 53.050 0.145 0.000 0.857 50 N CB -0.541 38.017 38.487 0.118 0.000 1.013 50 N HN 0.583 nan 8.380 nan 0.000 0.426 51 H N -0.458 118.585 119.070 -0.046 0.000 2.421 51 H HA 0.040 4.597 4.556 0.001 0.000 0.298 51 H C 1.861 177.159 175.328 -0.050 0.000 1.087 51 H CA 1.529 57.553 56.048 -0.041 0.000 1.330 51 H CB -0.112 29.628 29.762 -0.038 0.000 1.388 51 H HN 0.214 nan 8.280 nan 0.000 0.526 52 L N -0.695 120.473 121.223 -0.092 0.000 1.973 52 L HA -0.138 4.202 4.340 0.001 0.000 0.208 52 L C 2.436 179.185 176.870 -0.202 0.000 1.073 52 L CA 1.005 55.786 54.840 -0.098 0.000 0.746 52 L CB -0.712 41.245 42.059 -0.171 0.000 0.891 52 L HN 0.297 nan 8.230 nan 0.000 0.433 53 L N -0.026 120.960 121.223 -0.395 0.000 2.034 53 L HA -0.239 4.101 4.340 0.001 0.000 0.217 53 L C 2.430 179.227 176.870 -0.122 0.000 1.077 53 L CA 1.829 56.515 54.840 -0.258 0.000 0.769 53 L CB -0.629 41.329 42.059 -0.167 0.000 0.890 53 L HN -0.035 nan 8.230 nan 0.000 0.435 54 V N -0.274 119.574 119.914 -0.110 0.000 2.233 54 V HA -0.367 3.754 4.120 0.001 0.000 0.247 54 V C 2.748 178.799 176.094 -0.072 0.000 1.050 54 V CA 2.535 64.792 62.300 -0.071 0.000 1.010 54 V CB -1.407 30.370 31.823 -0.078 0.000 0.637 54 V HN 0.812 nan 8.190 nan 0.000 0.444 55 T N -1.921 112.529 114.554 -0.172 0.000 2.788 55 T HA -0.157 4.194 4.350 0.001 0.000 0.268 55 T C 1.808 176.412 174.700 -0.160 0.000 1.044 55 T CA 1.721 63.723 62.100 -0.164 0.000 1.139 55 T CB -0.575 68.162 68.868 -0.218 0.000 0.867 55 T HN 0.201 nan 8.240 nan 0.000 0.454 56 V N 1.808 121.593 119.914 -0.216 0.000 2.233 56 V HA -0.204 3.916 4.120 0.001 0.000 0.247 56 V C 2.853 178.878 176.094 -0.116 0.000 1.050 56 V CA 2.348 64.487 62.300 -0.270 0.000 1.010 56 V CB -0.854 30.816 31.823 -0.254 0.000 0.637 56 V HN 0.560 nan 8.190 nan 0.000 0.444 57 E N -0.941 119.232 120.200 -0.045 0.000 2.070 57 E HA -0.299 4.052 4.350 0.001 0.000 0.197 57 E C 2.332 178.995 176.600 0.106 0.000 1.004 57 E CA 1.632 58.045 56.400 0.022 0.000 0.805 57 E CB -0.246 29.462 29.700 0.015 0.000 0.744 57 E HN 0.639 nan 8.360 nan 0.000 0.451 58 H N 0.771 119.847 119.070 0.009 0.000 2.353 58 H HA -0.081 4.475 4.556 0.001 0.000 0.300 58 H C 2.160 177.535 175.328 0.079 0.000 1.090 58 H CA 1.571 57.675 56.048 0.093 0.000 1.327 58 H CB 0.037 29.823 29.762 0.040 0.000 1.383 58 H HN 0.001 nan 8.280 nan 0.000 0.508 59 R N 1.127 121.720 120.500 0.154 0.000 2.070 59 R HA -0.121 4.219 4.340 0.001 0.000 0.233 59 R C 2.185 178.485 176.300 0.000 0.000 1.137 59 R CA 1.699 57.798 56.100 -0.002 0.000 0.945 59 R CB -0.261 29.933 30.300 -0.177 0.000 0.845 59 R HN 0.488 nan 8.270 nan 0.000 0.430 60 E N -0.680 119.522 120.200 0.003 0.000 2.130 60 E HA -0.244 4.106 4.350 0.001 0.000 0.196 60 E C 1.614 178.273 176.600 0.098 0.000 0.998 60 E CA 1.548 57.966 56.400 0.030 0.000 0.806 60 E CB -0.387 29.334 29.700 0.035 0.000 0.738 60 E HN 0.438 nan 8.360 nan 0.000 0.459 61 W N 1.413 122.698 121.300 -0.026 0.000 2.335 61 W HA -0.215 4.446 4.660 0.001 0.000 0.311 61 W C 1.793 178.301 176.519 -0.019 0.000 1.213 61 W CA 1.485 58.808 57.345 -0.036 0.000 1.274 61 W CB -0.341 29.070 29.460 -0.081 0.000 1.148 61 W HN -0.024 nan 8.180 nan 0.000 0.498 62 M N 0.826 120.251 119.600 -0.291 0.000 2.426 62 M HA -0.150 4.331 4.480 0.001 0.000 0.261 62 M C 0.187 176.315 176.300 -0.286 0.000 1.068 62 M CA 1.539 56.558 55.300 -0.467 0.000 1.066 62 M CB -1.234 31.209 32.600 -0.262 0.000 1.399 62 M HN 0.137 nan 8.290 nan 0.000 0.449 63 E N 1.113 121.221 120.200 -0.154 0.000 2.280 63 E HA 0.246 4.597 4.350 0.001 0.000 0.279 63 E C -0.062 176.505 176.600 -0.055 0.000 1.325 63 E CA -0.098 56.250 56.400 -0.086 0.000 1.486 63 E CB 0.382 30.058 29.700 -0.039 0.000 1.466 63 E HN 0.435 nan 8.360 nan 0.000 0.473 78 I N 1.023 121.625 120.570 0.052 0.000 2.179 78 I HA -0.124 4.046 4.170 0.001 0.000 0.242 78 I C 2.206 178.357 176.117 0.057 0.000 1.088 78 I CA 2.062 63.395 61.300 0.056 0.000 1.357 78 I CB -0.409 37.640 38.000 0.082 0.000 1.051 78 I HN 0.483 nan 8.210 nan 0.000 0.409 79 G N 0.109 108.943 108.800 0.057 0.000 2.432 79 G HA2 -0.223 3.737 3.960 0.001 0.000 0.219 79 G HA3 -0.223 3.737 3.960 0.001 0.000 0.219 79 G C 1.535 176.472 174.900 0.062 0.000 1.135 79 G CA 0.346 45.478 45.100 0.054 0.000 0.767 79 G HN 0.275 nan 8.290 nan 0.000 0.550 80 E N 0.155 120.387 120.200 0.053 0.000 2.085 80 E HA -0.088 4.263 4.350 0.001 0.000 0.194 80 E C 2.554 179.199 176.600 0.074 0.000 0.994 80 E CA 0.789 57.222 56.400 0.055 0.000 0.801 80 E CB -0.291 29.433 29.700 0.041 0.000 0.743 80 E HN 0.452 nan 8.360 nan 0.000 0.453 81 M N -0.082 119.565 119.600 0.077 0.000 2.200 81 M HA -0.104 4.376 4.480 0.001 0.000 0.265 81 M C 2.371 178.758 176.300 0.145 0.000 1.066 81 M CA 0.874 56.233 55.300 0.099 0.000 1.127 81 M CB -0.153 32.494 32.600 0.078 0.000 1.379 81 M HN 0.079 nan 8.290 nan 0.000 0.420 82 L N -0.248 121.057 121.223 0.138 0.000 2.046 82 L HA -0.249 4.092 4.340 0.001 0.000 0.208 82 L C 2.468 179.517 176.870 0.298 0.000 1.077 82 L CA 1.301 56.273 54.840 0.220 0.000 0.747 82 L CB -0.630 41.472 42.059 0.072 0.000 0.896 82 L HN 0.281 nan 8.230 nan 0.000 0.432 83 K N -0.031 120.478 120.400 0.182 0.000 2.059 83 K HA -0.251 4.069 4.320 0.001 0.000 0.212 83 K C 2.065 178.748 176.600 0.138 0.000 1.050 83 K CA 1.743 58.116 56.287 0.144 0.000 0.927 83 K CB -0.025 32.526 32.500 0.086 0.000 0.714 83 K HN 0.342 nan 8.250 nan 0.000 0.447 84 E N 0.261 120.550 120.200 0.148 0.000 2.028 84 E HA -0.175 4.175 4.350 0.001 0.000 0.191 84 E C 2.109 178.865 176.600 0.260 0.000 0.988 84 E CA 1.177 57.673 56.400 0.161 0.000 0.799 84 E CB -0.096 29.722 29.700 0.196 0.000 0.755 84 E HN 0.265 nan 8.360 nan 0.000 0.447 85 I N 0.835 121.589 120.570 0.306 0.000 2.118 85 I HA -0.352 3.818 4.170 0.001 0.000 0.241 85 I C 2.777 179.012 176.117 0.197 0.000 1.070 85 I CA 1.151 62.642 61.300 0.318 0.000 1.327 85 I CB -0.346 37.880 38.000 0.377 0.000 1.034 85 I HN 0.085 nan 8.210 nan 0.000 0.405 86 R N 0.843 121.441 120.500 0.163 0.000 2.136 86 R HA -0.288 4.053 4.340 0.001 0.000 0.242 86 R C 2.365 178.710 176.300 0.074 0.000 1.131 86 R CA 2.297 58.411 56.100 0.023 0.000 0.937 86 R CB -0.694 29.661 30.300 0.092 0.000 0.863 86 R HN 0.450 nan 8.270 nan 0.000 0.435 87 A N -0.013 122.827 122.820 0.033 0.000 1.958 87 A HA -0.207 4.113 4.320 0.001 0.000 0.221 87 A C 2.134 179.635 177.584 -0.138 0.000 1.178 87 A CA 1.661 53.648 52.037 -0.082 0.000 0.642 87 A CB -0.750 18.140 19.000 -0.183 0.000 0.816 87 A HN 0.395 nan 8.150 nan 0.000 0.453 88 F N -1.541 118.403 119.950 -0.010 0.000 2.149 88 F HA -0.028 4.499 4.527 0.001 0.000 0.294 88 F C 2.086 177.834 175.800 -0.087 0.000 1.095 88 F CA 1.117 59.094 58.000 -0.038 0.000 1.276 88 F CB -0.209 38.774 39.000 -0.029 0.000 1.023 88 F HN 0.221 nan 8.300 nan 0.000 0.480 89 L N 0.639 121.906 121.223 0.073 0.000 2.109 89 L HA -0.141 4.200 4.340 0.001 0.000 0.207 89 L C 2.232 178.935 176.870 -0.279 0.000 1.086 89 L CA 1.626 56.375 54.840 -0.152 0.000 0.760 89 L CB -0.775 41.118 42.059 -0.277 0.000 0.910 89 L HN -0.018 nan 8.230 nan 0.000 0.437 90 K N -1.099 119.246 120.400 -0.091 0.000 2.127 90 K HA -0.233 4.087 4.320 0.001 0.000 0.212 90 K C 1.724 178.263 176.600 -0.100 0.000 1.050 90 K CA 2.048 58.353 56.287 0.030 0.000 0.929 90 K CB -0.189 32.389 32.500 0.129 0.000 0.715 90 K HN 0.277 nan 8.250 nan 0.000 0.457 91 V N 0.747 120.603 119.914 -0.096 0.000 3.380 91 V HA -0.077 4.043 4.120 0.001 0.000 0.268 91 V C 1.629 177.637 176.094 -0.144 0.000 1.168 91 V CA 1.123 63.363 62.300 -0.100 0.000 1.156 91 V CB -0.329 31.463 31.823 -0.052 0.000 0.785 91 V HN 0.272 nan 8.190 nan 0.000 0.487 92 R N -0.924 119.462 120.500 -0.190 0.000 2.446 92 R HA 0.259 4.600 4.340 0.001 0.000 0.254 92 R C 0.095 176.239 176.300 -0.259 0.000 0.918 92 R CA 0.080 56.062 56.100 -0.197 0.000 1.069 92 R CB 0.867 31.073 30.300 -0.157 0.000 1.194 92 R HN 0.342 nan 8.270 nan 0.000 0.534 93 V N 3.538 123.251 119.914 -0.335 0.000 2.455 93 V HA 0.158 4.278 4.120 0.001 0.000 0.273 93 V C 0.375 176.260 176.094 -0.349 0.000 1.045 93 V CA -0.528 61.567 62.300 -0.342 0.000 0.976 93 V CB 1.271 32.819 31.823 -0.458 0.000 0.993 93 V HN -0.039 nan 8.190 nan 0.000 0.475 94 V N 2.197 121.929 119.914 -0.304 0.000 2.604 94 V HA 0.866 4.986 4.120 0.001 0.000 0.305 94 V C 0.075 176.091 176.094 -0.131 0.000 1.043 94 V CA -0.370 61.681 62.300 -0.416 0.000 0.888 94 V CB 1.571 33.189 31.823 -0.341 0.000 0.995 94 V HN 0.860 nan 8.190 nan 0.000 0.429 95 T N 0.974 115.576 114.554 0.080 0.000 2.923 95 T HA 0.652 5.002 4.350 0.001 0.000 0.281 95 T C -1.960 172.801 174.700 0.102 0.000 0.995 95 T CA -1.902 60.261 62.100 0.105 0.000 0.985 95 T CB 1.705 70.627 68.868 0.090 0.000 1.114 95 T HN 0.543 nan 8.240 nan 0.000 0.548 96 P HA 0.127 nan 4.420 nan 0.000 0.245 96 P C 1.084 178.378 177.300 -0.010 0.000 1.212 96 P CA 0.365 63.465 63.100 -0.001 0.000 0.774 96 P CB -0.072 31.626 31.700 -0.004 0.000 0.999 97 M N -2.713 116.853 119.600 -0.058 0.000 2.551 97 M HA 0.242 4.723 4.480 0.001 0.000 0.252 97 M C -0.645 175.763 176.300 0.180 0.000 1.219 97 M CA 0.086 55.343 55.300 -0.072 0.000 0.978 97 M CB -1.342 30.913 32.600 -0.575 0.000 1.533 97 M HN -0.102 nan 8.290 nan 0.000 0.474 98 H N 2.205 121.413 119.070 0.229 0.000 2.820 98 H HA 0.464 5.020 4.556 0.001 0.000 0.278 98 H C -0.424 175.023 175.328 0.198 0.000 1.142 98 H CA 0.405 56.613 56.048 0.267 0.000 1.346 98 H CB 0.576 30.394 29.762 0.093 0.000 1.438 98 H HN 0.070 nan 8.280 nan 0.000 0.473 99 K N 2.184 122.771 120.400 0.312 0.000 2.350 99 K HA 0.157 4.478 4.320 0.001 0.000 0.241 99 K C 0.781 177.544 176.600 0.271 0.000 0.994 99 K CA -0.814 55.617 56.287 0.240 0.000 0.839 99 K CB 1.951 34.556 32.500 0.174 0.000 1.244 99 K HN 0.439 nan 8.250 nan 0.000 0.443 100 E N 0.418 120.730 120.200 0.187 0.000 2.208 100 E HA -0.006 4.345 4.350 0.001 0.000 0.193 100 E C -0.286 176.452 176.600 0.231 0.000 0.988 100 E CA 1.109 57.621 56.400 0.187 0.000 0.828 100 E CB 0.317 30.087 29.700 0.115 0.000 0.763 100 E HN 0.507 nan 8.360 nan 0.000 0.478 101 T N -0.724 113.912 114.554 0.136 0.000 2.885 101 T HA 0.535 4.885 4.350 0.001 0.000 0.285 101 T C 0.992 175.481 174.700 -0.351 0.000 1.019 101 T CA -0.179 61.918 62.100 -0.005 0.000 1.010 101 T CB 1.788 70.628 68.868 -0.047 0.000 1.022 101 T HN 0.036 nan 8.240 nan 0.000 0.466 102 A N 2.209 124.543 122.820 -0.811 0.000 1.896 102 A HA -0.189 4.131 4.320 0.001 0.000 0.220 102 A C 2.566 179.878 177.584 -0.453 0.000 1.206 102 A CA 2.781 54.192 52.037 -1.043 0.000 0.647 102 A CB -1.362 17.265 19.000 -0.621 0.000 0.828 102 A HN 0.820 nan 8.150 nan 0.000 0.455 103 S N 0.123 115.672 115.700 -0.252 0.000 2.359 103 S HA -0.272 4.198 4.470 0.001 0.000 0.223 103 S C 1.547 176.090 174.600 -0.096 0.000 1.039 103 S CA 2.253 60.369 58.200 -0.140 0.000 1.042 103 S CB -0.702 62.446 63.200 -0.086 0.000 0.915 103 S HN 0.640 nan 8.310 nan 0.000 0.439 104 D N 0.161 120.519 120.400 -0.069 0.000 2.224 104 D HA 0.033 4.674 4.640 0.001 0.000 0.205 104 D C 2.032 178.338 176.300 0.010 0.000 0.965 104 D CA 1.219 55.211 54.000 -0.013 0.000 0.852 104 D CB -0.737 40.074 40.800 0.018 0.000 0.947 104 D HN 0.364 nan 8.370 nan 0.000 0.494 105 T N 0.895 115.438 114.554 -0.018 0.000 2.665 105 T HA -0.165 4.186 4.350 0.001 0.000 0.268 105 T C 1.878 176.637 174.700 0.098 0.000 1.035 105 T CA 0.700 62.838 62.100 0.063 0.000 1.151 105 T CB -0.380 68.503 68.868 0.025 0.000 0.862 105 T HN 0.139 nan 8.240 nan 0.000 0.438 106 L N 1.102 122.312 121.223 -0.021 0.000 1.976 106 L HA -0.149 4.192 4.340 0.001 0.000 0.209 106 L C 2.507 179.408 176.870 0.051 0.000 1.071 106 L CA 1.529 56.361 54.840 -0.014 0.000 0.746 106 L CB -0.450 41.561 42.059 -0.081 0.000 0.890 106 L HN 0.219 nan 8.230 nan 0.000 0.432 107 N N 0.182 118.895 118.700 0.022 0.000 2.037 107 N HA -0.283 4.457 4.740 0.001 0.000 0.196 107 N C 1.792 177.333 175.510 0.053 0.000 1.034 107 N CA 1.856 54.925 53.050 0.031 0.000 0.861 107 N CB -0.433 38.063 38.487 0.015 0.000 1.039 107 N HN 0.549 nan 8.380 nan 0.000 0.427 108 A N 0.863 123.716 122.820 0.054 0.000 1.892 108 A HA -0.169 4.152 4.320 0.001 0.000 0.218 108 A C 2.128 179.706 177.584 -0.010 0.000 1.188 108 A CA 1.399 53.443 52.037 0.012 0.000 0.631 108 A CB -1.080 17.918 19.000 -0.004 0.000 0.822 108 A HN 0.247 nan 8.150 nan 0.000 0.447 109 F N -0.847 119.078 119.950 -0.042 0.000 2.186 109 F HA -0.104 4.424 4.527 0.001 0.000 0.299 109 F C 2.057 177.860 175.800 0.005 0.000 1.090 109 F CA 1.409 59.385 58.000 -0.039 0.000 1.307 109 F CB -0.279 38.655 39.000 -0.111 0.000 1.019 109 F HN 0.307 nan 8.300 nan 0.000 0.489 110 L N 0.520 121.842 121.223 0.165 0.000 1.976 110 L HA -0.189 4.151 4.340 0.001 0.000 0.209 110 L C 2.071 179.019 176.870 0.131 0.000 1.071 110 L CA 1.967 56.874 54.840 0.112 0.000 0.746 110 L CB -1.059 41.033 42.059 0.055 0.000 0.890 110 L HN 0.130 nan 8.230 nan 0.000 0.432 111 E N -0.754 119.493 120.200 0.079 0.000 2.160 111 E HA -0.272 4.078 4.350 0.001 0.000 0.195 111 E C 2.050 178.681 176.600 0.052 0.000 0.991 111 E CA 1.249 57.683 56.400 0.056 0.000 0.810 111 E CB -0.063 29.656 29.700 0.032 0.000 0.742 111 E HN 0.516 nan 8.360 nan 0.000 0.466 112 E N 0.261 120.491 120.200 0.051 0.000 2.072 112 E HA -0.172 4.179 4.350 0.001 0.000 0.190 112 E C 1.682 178.310 176.600 0.046 0.000 0.982 112 E CA 0.845 57.264 56.400 0.030 0.000 0.803 112 E CB -0.265 29.426 29.700 -0.015 0.000 0.755 112 E HN 0.351 nan 8.360 nan 0.000 0.453 113 Y N -0.297 119.993 120.300 -0.017 0.000 2.242 113 Y HA -0.226 4.325 4.550 0.001 0.000 0.291 113 Y C 2.221 178.104 175.900 -0.030 0.000 1.137 113 Y CA 1.660 59.753 58.100 -0.012 0.000 1.181 113 Y CB -0.422 38.057 38.460 0.032 0.000 0.989 113 Y HN 0.127 nan 8.280 nan 0.000 0.527 114 C N 0.448 119.803 119.300 0.091 0.000 2.425 114 C HA -0.158 4.303 4.460 0.001 0.000 0.277 114 C C 2.838 177.776 174.990 -0.087 0.000 1.280 114 C CA 1.317 60.330 59.018 -0.007 0.000 1.744 114 C CB -1.172 26.597 27.740 0.049 0.000 1.989 114 C HN 0.532 nan 8.230 nan 0.000 0.491 115 R N 0.518 120.974 120.500 -0.073 0.000 2.066 115 R HA -0.084 4.256 4.340 0.001 0.000 0.232 115 R C 2.058 178.260 176.300 -0.164 0.000 1.131 115 R CA 1.394 57.437 56.100 -0.094 0.000 0.955 115 R CB -0.206 30.051 30.300 -0.072 0.000 0.851 115 R HN 0.408 nan 8.270 nan 0.000 0.432 116 I N 0.376 120.799 120.570 -0.246 0.000 2.202 116 I HA -0.207 3.964 4.170 0.001 0.000 0.242 116 I C 2.513 178.473 176.117 -0.262 0.000 1.091 116 I CA 1.924 63.029 61.300 -0.326 0.000 1.368 116 I CB -1.736 36.021 38.000 -0.404 0.000 1.058 116 I HN 0.290 nan 8.210 nan 0.000 0.410 117 T N -1.631 112.712 114.554 -0.352 0.000 3.067 117 T HA 0.190 4.541 4.350 0.001 0.000 0.257 117 T C 1.655 176.232 174.700 -0.204 0.000 1.105 117 T CA 0.784 62.683 62.100 -0.335 0.000 1.104 117 T CB -0.081 68.439 68.868 -0.579 0.000 0.925 117 T HN 0.533 nan 8.240 nan 0.000 0.498 118 G N 1.133 109.831 108.800 -0.169 0.000 2.155 118 G HA2 -0.188 3.772 3.960 0.001 0.000 0.257 118 G HA3 -0.188 3.772 3.960 0.001 0.000 0.257 118 G C -0.127 174.729 174.900 -0.074 0.000 0.983 118 G CA 0.185 45.227 45.100 -0.098 0.000 0.676 118 G HN 0.562 nan 8.290 nan 0.000 0.528 119 L N 0.849 122.018 121.223 -0.090 0.000 2.452 119 L HA 0.703 5.044 4.340 0.001 0.000 0.267 119 L C 1.364 178.235 176.870 0.002 0.000 1.188 119 L CA 0.149 54.971 54.840 -0.031 0.000 0.821 119 L CB 0.460 42.521 42.059 0.003 0.000 1.102 119 L HN 0.556 nan 8.230 nan 0.000 0.470 120 A N 3.753 126.581 122.820 0.014 0.000 2.386 120 A HA 0.191 4.512 4.320 0.001 0.000 0.246 120 A C 1.483 179.091 177.584 0.039 0.000 1.089 120 A CA 0.060 52.108 52.037 0.019 0.000 0.790 120 A CB 0.085 19.094 19.000 0.015 0.000 1.042 120 A HN 0.818 nan 8.150 nan 0.000 0.497 121 R N -0.760 119.760 120.500 0.034 0.000 2.066 121 R HA -0.118 4.222 4.340 0.001 0.000 0.232 121 R C 1.762 178.083 176.300 0.035 0.000 1.131 121 R CA 1.571 57.695 56.100 0.041 0.000 0.955 121 R CB -0.191 30.124 30.300 0.026 0.000 0.851 121 R HN 0.840 nan 8.270 nan 0.000 0.432 122 E N 0.879 121.093 120.200 0.023 0.000 2.097 122 E HA -0.199 4.152 4.350 0.001 0.000 0.196 122 E C 1.361 177.973 176.600 0.020 0.000 1.000 122 E CA 1.654 58.063 56.400 0.016 0.000 0.804 122 E CB -0.207 29.500 29.700 0.011 0.000 0.740 122 E HN 0.275 nan 8.360 nan 0.000 0.454 123 D N -0.723 119.696 120.400 0.032 0.000 2.162 123 D HA -0.027 4.613 4.640 0.001 0.000 0.203 123 D C 1.726 178.064 176.300 0.063 0.000 0.967 123 D CA 1.272 55.297 54.000 0.042 0.000 0.840 123 D CB -0.417 40.412 40.800 0.049 0.000 0.972 123 D HN 0.232 nan 8.370 nan 0.000 0.482 124 A N 0.937 123.815 122.820 0.097 0.000 1.933 124 A HA -0.092 4.228 4.320 0.001 0.000 0.218 124 A C 2.307 179.888 177.584 -0.006 0.000 1.175 124 A CA 0.748 52.860 52.037 0.125 0.000 0.628 124 A CB -0.818 18.312 19.000 0.217 0.000 0.814 124 A HN 0.188 nan 8.150 nan 0.000 0.444 125 L N -1.439 119.785 121.223 0.002 0.000 2.187 125 L HA -0.172 4.168 4.340 0.001 0.000 0.213 125 L C 2.704 179.549 176.870 -0.041 0.000 1.100 125 L CA 1.243 56.067 54.840 -0.026 0.000 0.765 125 L CB -0.259 41.793 42.059 -0.012 0.000 0.904 125 L HN 0.283 nan 8.230 nan 0.000 0.437 126 R N -0.669 119.814 120.500 -0.028 0.000 2.200 126 R HA 0.016 4.356 4.340 0.001 0.000 0.208 126 R C 0.652 176.921 176.300 -0.052 0.000 1.033 126 R CA 0.177 56.258 56.100 -0.032 0.000 1.000 126 R CB 0.024 30.315 30.300 -0.014 0.000 0.906 126 R HN 0.118 nan 8.270 nan 0.000 0.462 127 E N 1.781 121.935 120.200 -0.077 0.000 2.398 127 E HA -0.002 4.348 4.350 0.001 0.000 0.263 127 E C -0.369 176.141 176.600 -0.149 0.000 1.046 127 E CA 0.178 56.506 56.400 -0.119 0.000 0.908 127 E CB 0.639 30.218 29.700 -0.201 0.000 0.963 127 E HN 0.020 nan 8.360 nan 0.000 0.431 128 K N 3.038 123.362 120.400 -0.128 0.000 2.401 128 K HA -0.017 4.304 4.320 0.001 0.000 0.278 128 K C 1.141 177.637 176.600 -0.173 0.000 1.018 128 K CA -0.206 56.006 56.287 -0.125 0.000 0.981 128 K CB 0.514 32.959 32.500 -0.092 0.000 0.933 128 K HN 0.454 nan 8.250 nan 0.000 0.477 129 M N 3.935 123.432 119.600 -0.172 0.000 2.088 129 M HA -0.257 4.224 4.480 0.001 0.000 0.256 129 M C 1.917 178.094 176.300 -0.205 0.000 1.071 129 M CA 1.961 57.133 55.300 -0.213 0.000 1.097 129 M CB -0.350 32.126 32.600 -0.206 0.000 1.315 129 M HN 0.600 nan 8.290 nan 0.000 0.406 130 R N -0.148 120.261 120.500 -0.153 0.000 2.143 130 R HA -0.272 4.069 4.340 0.001 0.000 0.239 130 R C 2.160 178.396 176.300 -0.105 0.000 1.126 130 R CA 2.652 58.682 56.100 -0.117 0.000 0.927 130 R CB -0.487 29.765 30.300 -0.081 0.000 0.860 130 R HN 0.365 nan 8.270 nan 0.000 0.433 131 K N -0.186 120.151 120.400 -0.105 0.000 1.987 131 K HA -0.162 4.159 4.320 0.001 0.000 0.216 131 K C 2.027 178.578 176.600 -0.081 0.000 1.051 131 K CA 1.745 57.982 56.287 -0.084 0.000 0.942 131 K CB -0.811 31.653 32.500 -0.060 0.000 0.722 131 K HN -0.010 nan 8.250 nan 0.000 0.444 132 V N 1.948 121.722 119.914 -0.233 0.000 2.313 132 V HA -0.390 3.731 4.120 0.001 0.000 0.253 132 V C 2.272 178.393 176.094 0.046 0.000 1.070 132 V CA 2.493 64.594 62.300 -0.330 0.000 1.057 132 V CB -0.748 30.754 31.823 -0.535 0.000 0.653 132 V HN 0.475 nan 8.190 nan 0.000 0.450 133 K N 1.993 122.370 120.400 -0.037 0.000 2.007 133 K HA -0.128 4.193 4.320 0.001 0.000 0.206 133 K C 2.086 178.799 176.600 0.188 0.000 1.047 133 K CA 2.119 58.435 56.287 0.047 0.000 0.937 133 K CB -1.043 31.271 32.500 -0.310 0.000 0.718 133 K HN 0.523 nan 8.250 nan 0.000 0.438 134 S N 0.404 116.135 115.700 0.052 0.000 2.453 134 S HA -0.050 4.420 4.470 0.001 0.000 0.231 134 S C 2.017 176.518 174.600 -0.164 0.000 1.005 134 S CA 0.783 58.983 58.200 -0.001 0.000 0.949 134 S CB -0.687 62.435 63.200 -0.131 0.000 0.774 134 S HN 0.121 nan 8.310 nan 0.000 0.510 135 V N 1.625 121.521 119.914 -0.030 0.000 2.295 135 V HA -0.123 3.997 4.120 0.001 0.000 0.246 135 V C 2.625 178.847 176.094 0.213 0.000 1.049 135 V CA 1.658 63.989 62.300 0.051 0.000 1.024 135 V CB -0.805 31.149 31.823 0.217 0.000 0.648 135 V HN 0.457 nan 8.190 nan 0.000 0.447 136 V N -0.441 119.660 119.914 0.311 0.000 2.427 136 V HA -0.200 3.920 4.120 0.001 0.000 0.248 136 V C 2.239 178.594 176.094 0.436 0.000 1.051 136 V CA 1.711 64.210 62.300 0.332 0.000 1.048 136 V CB -0.354 31.620 31.823 0.253 0.000 0.666 136 V HN 0.424 nan 8.190 nan 0.000 0.456 137 L N -1.499 120.005 121.223 0.468 0.000 2.044 137 L HA -0.105 4.236 4.340 0.001 0.000 0.205 137 L C 2.415 179.617 176.870 0.553 0.000 1.075 137 L CA 1.727 56.877 54.840 0.517 0.000 0.747 137 L CB -0.580 41.793 42.059 0.523 0.000 0.903 137 L HN 0.269 nan 8.230 nan 0.000 0.435 138 F N -0.494 119.588 119.950 0.220 0.000 2.095 138 F HA -0.330 4.197 4.527 0.000 0.000 0.298 138 F C 2.705 178.592 175.800 0.146 0.000 1.104 138 F CA 1.333 59.427 58.000 0.157 0.000 1.232 138 F CB -0.459 38.615 39.000 0.122 0.000 0.987 138 F HN 0.192 nan 8.300 nan 0.000 0.475 139 H N -0.399 118.848 119.070 0.295 0.000 2.251 139 H HA -0.225 4.332 4.556 0.000 0.000 0.294 139 H C 2.295 177.653 175.328 0.050 0.000 1.078 139 H CA 2.452 58.566 56.048 0.109 0.000 1.246 139 H CB -0.442 29.329 29.762 0.014 0.000 1.358 139 H HN 0.182 nan 8.280 nan 0.000 0.488 140 H N -0.706 118.523 119.070 0.266 0.000 2.457 140 H HA -0.063 4.493 4.556 0.001 0.000 0.294 140 H C 2.521 177.924 175.328 0.125 0.000 1.064 140 H CA 1.132 57.290 56.048 0.183 0.000 1.330 140 H CB 0.057 29.951 29.762 0.219 0.000 1.395 140 H HN 0.373 nan 8.280 nan 0.000 0.541 141 S N 0.677 116.523 115.700 0.243 0.000 2.353 141 S HA -0.177 4.294 4.470 0.001 0.000 0.222 141 S C 2.112 176.755 174.600 0.071 0.000 1.035 141 S CA 1.416 59.705 58.200 0.148 0.000 1.025 141 S CB -0.089 63.151 63.200 0.066 0.000 0.902 141 S HN 0.372 nan 8.310 nan 0.000 0.440 142 E N 1.029 121.235 120.200 0.011 0.000 2.118 142 E HA -0.093 4.258 4.350 0.001 0.000 0.195 142 E C 1.827 178.392 176.600 -0.059 0.000 0.992 142 E CA 0.848 57.221 56.400 -0.045 0.000 0.804 142 E CB -0.300 29.342 29.700 -0.097 0.000 0.741 142 E HN 0.468 nan 8.360 nan 0.000 0.458 143 L N -0.750 120.420 121.223 -0.088 0.000 2.270 143 L HA 0.125 4.465 4.340 0.001 0.000 0.210 143 L C 1.569 178.452 176.870 0.022 0.000 1.104 143 L CA 0.566 55.357 54.840 -0.082 0.000 0.804 143 L CB 0.182 42.140 42.059 -0.169 0.000 0.937 143 L HN 0.151 nan 8.230 nan 0.000 0.450 144 L N -1.115 120.159 121.223 0.084 0.000 2.607 144 L HA 0.111 4.452 4.340 0.001 0.000 0.228 144 L C 0.473 177.425 176.870 0.137 0.000 1.123 144 L CA -0.186 54.721 54.840 0.113 0.000 0.890 144 L CB 0.050 42.200 42.059 0.151 0.000 1.103 144 L HN 0.067 nan 8.230 nan 0.000 0.468 145 K N 0.318 120.790 120.400 0.121 0.000 3.077 145 K HA -0.226 4.094 4.320 0.001 0.000 0.264 145 K C -0.658 176.096 176.600 0.257 0.000 1.008 145 K CA 0.665 57.035 56.287 0.138 0.000 0.740 145 K CB -1.458 31.112 32.500 0.116 0.000 1.273 145 K HN 0.210 nan 8.250 nan 0.000 0.477 146 F N -0.152 119.826 119.950 0.046 0.000 2.596 146 F HA 0.263 4.790 4.527 0.001 0.000 0.311 146 F C -0.295 175.524 175.800 0.030 0.000 1.116 146 F CA -1.115 56.908 58.000 0.037 0.000 0.957 146 F CB 1.610 40.604 39.000 -0.010 0.000 1.250 146 F HN 0.036 nan 8.300 nan 0.000 0.444 147 E N 4.138 124.086 120.200 -0.419 0.000 2.324 147 E HA 0.403 4.754 4.350 0.001 0.000 0.271 147 E C -1.426 175.124 176.600 -0.084 0.000 1.028 147 E CA -0.151 56.105 56.400 -0.240 0.000 0.890 147 E CB 0.866 30.387 29.700 -0.298 0.000 1.004 147 E HN 0.453 nan 8.360 nan 0.000 0.431 148 V N 5.390 125.369 119.914 0.108 0.000 2.350 148 V HA 0.219 4.339 4.120 0.001 0.000 0.285 148 V C 0.315 176.561 176.094 0.252 0.000 1.014 148 V CA -0.699 61.743 62.300 0.236 0.000 0.831 148 V CB 1.204 33.222 31.823 0.325 0.000 1.000 148 V HN 0.813 nan 8.190 nan 0.000 0.433 149 T N 0.700 115.386 114.554 0.220 0.000 2.936 149 T HA 0.459 4.809 4.350 0.001 0.000 0.282 149 T C 0.902 175.811 174.700 0.348 0.000 1.003 149 T CA -0.663 61.574 62.100 0.229 0.000 1.005 149 T CB 1.825 70.768 68.868 0.126 0.000 1.097 149 T HN 0.534 nan 8.240 nan 0.000 0.532 150 E N 1.089 121.462 120.200 0.287 0.000 2.153 150 E HA -0.123 4.227 4.350 0.001 0.000 0.194 150 E C 1.573 178.370 176.600 0.328 0.000 0.988 150 E CA 1.070 57.653 56.400 0.304 0.000 0.811 150 E CB -0.202 29.574 29.700 0.126 0.000 0.746 150 E HN 0.729 nan 8.360 nan 0.000 0.466 151 N N 0.501 119.321 118.700 0.199 0.000 2.413 151 N HA -0.049 4.691 4.740 0.001 0.000 0.207 151 N C 0.667 176.244 175.510 0.112 0.000 1.206 151 N CA 0.336 53.467 53.050 0.135 0.000 0.832 151 N CB 0.062 38.595 38.487 0.077 0.000 1.037 151 N HN 0.231 nan 8.380 nan 0.000 0.467 152 M N -0.460 119.227 119.600 0.145 0.000 2.383 152 M HA 0.280 4.760 4.480 0.001 0.000 0.247 152 M C -0.800 175.372 176.300 -0.214 0.000 1.117 152 M CA 0.122 55.405 55.300 -0.030 0.000 0.995 152 M CB 0.189 32.752 32.600 -0.061 0.000 1.480 152 M HN -0.073 nan 8.290 nan 0.000 0.485 153 F N -1.364 118.625 119.950 0.066 0.000 2.561 153 F HA 0.260 4.787 4.527 0.000 0.000 0.321 153 F C 1.380 177.123 175.800 -0.094 0.000 1.065 153 F CA -0.818 57.169 58.000 -0.022 0.000 0.934 153 F CB 1.496 40.472 39.000 -0.041 0.000 1.215 153 F HN -0.088 nan 8.300 nan 0.000 0.471 154 S N -0.558 115.098 115.700 -0.072 0.000 2.522 154 S HA -0.072 4.398 4.470 0.001 0.000 0.227 154 S C 0.394 174.722 174.600 -0.454 0.000 0.986 154 S CA 0.583 58.580 58.200 -0.340 0.000 0.929 154 S CB -0.591 62.316 63.200 -0.489 0.000 0.769 154 S HN 0.598 nan 8.310 nan 0.000 0.529 155 Y N 2.648 123.012 120.300 0.106 0.000 2.867 155 Y HA 0.324 4.874 4.550 0.001 0.000 0.351 155 Y C 1.810 177.703 175.900 -0.012 0.000 1.046 155 Y CA -0.648 57.467 58.100 0.025 0.000 1.520 155 Y CB -0.739 37.713 38.460 -0.014 0.000 1.337 155 Y HN 0.102 nan 8.280 nan 0.000 0.525 156 T N -0.858 113.749 114.554 0.089 0.000 2.597 156 T HA -0.230 4.120 4.350 0.001 0.000 0.267 156 T C 1.802 176.512 174.700 0.016 0.000 1.053 156 T CA 1.773 63.910 62.100 0.062 0.000 1.165 156 T CB 0.027 68.932 68.868 0.062 0.000 0.863 156 T HN 0.376 nan 8.240 nan 0.000 0.427 157 E N 0.774 120.988 120.200 0.024 0.000 2.118 157 E HA -0.102 4.249 4.350 0.001 0.000 0.195 157 E C 2.209 178.796 176.600 -0.023 0.000 0.992 157 E CA 0.674 57.076 56.400 0.003 0.000 0.804 157 E CB -0.611 29.097 29.700 0.013 0.000 0.741 157 E HN 0.374 nan 8.360 nan 0.000 0.458 158 L N 0.697 121.914 121.223 -0.011 0.000 1.989 158 L HA -0.171 4.169 4.340 0.001 0.000 0.211 158 L C 2.226 179.007 176.870 -0.148 0.000 1.071 158 L CA 1.604 56.405 54.840 -0.064 0.000 0.749 158 L CB -0.569 41.463 42.059 -0.046 0.000 0.890 158 L HN 0.080 nan 8.230 nan 0.000 0.431 159 L N -0.724 120.380 121.223 -0.200 0.000 2.353 159 L HA -0.182 4.158 4.340 0.001 0.000 0.220 159 L C 2.321 179.056 176.870 -0.226 0.000 1.133 159 L CA 1.080 55.713 54.840 -0.344 0.000 0.798 159 L CB -0.643 41.146 42.059 -0.449 0.000 0.922 159 L HN 0.312 nan 8.230 nan 0.000 0.445 160 K N -0.038 120.284 120.400 -0.130 0.000 2.356 160 K HA 0.153 4.474 4.320 0.001 0.000 0.195 160 K C 0.562 177.113 176.600 -0.081 0.000 1.037 160 K CA -0.119 56.117 56.287 -0.084 0.000 1.014 160 K CB 0.215 32.689 32.500 -0.043 0.000 0.815 160 K HN 0.194 nan 8.250 nan 0.000 0.507 161 L N 2.646 123.814 121.223 -0.092 0.000 2.601 161 L HA -0.063 4.277 4.340 0.001 0.000 0.277 161 L C 0.755 177.575 176.870 -0.083 0.000 1.219 161 L CA 0.157 54.950 54.840 -0.079 0.000 0.915 161 L CB -0.061 41.947 42.059 -0.085 0.000 1.160 161 L HN 0.234 nan 8.230 nan 0.000 0.494 162 N N 5.964 124.626 118.700 -0.063 0.000 3.245 162 N HA 0.287 5.028 4.740 0.001 0.000 0.296 162 N C -1.130 174.345 175.510 -0.060 0.000 1.254 162 N CA -0.160 52.854 53.050 -0.061 0.000 1.190 162 N CB 0.173 38.633 38.487 -0.045 0.000 1.460 162 N HN 0.476 nan 8.380 nan 0.000 0.538 163 L N 0.822 122.001 121.223 -0.073 0.000 2.434 163 L HA 0.282 4.623 4.340 0.001 0.000 0.260 163 L C 0.376 177.197 176.870 -0.081 0.000 0.983 163 L CA -0.989 53.811 54.840 -0.067 0.000 0.820 163 L CB 2.045 44.067 42.059 -0.062 0.000 1.361 163 L HN 0.205 nan 8.230 nan 0.000 0.410 164 S N 1.136 116.793 115.700 -0.071 0.000 2.566 164 S HA 0.175 4.645 4.470 0.001 0.000 0.280 164 S C 1.155 175.704 174.600 -0.086 0.000 1.343 164 S CA -0.484 57.669 58.200 -0.079 0.000 1.036 164 S CB 0.566 63.730 63.200 -0.060 0.000 0.866 164 S HN 0.588 nan 8.310 nan 0.000 0.526 165 L N 1.062 122.225 121.223 -0.100 0.000 2.083 165 L HA -0.105 4.236 4.340 0.001 0.000 0.209 165 L C 3.005 179.833 176.870 -0.069 0.000 1.083 165 L CA 1.700 56.483 54.840 -0.096 0.000 0.752 165 L CB -0.672 41.326 42.059 -0.101 0.000 0.899 165 L HN 0.806 nan 8.230 nan 0.000 0.433 166 R N 0.518 120.985 120.500 -0.056 0.000 2.083 166 R HA -0.152 4.188 4.340 0.001 0.000 0.237 166 R C 2.245 178.519 176.300 -0.043 0.000 1.137 166 R CA 1.950 58.025 56.100 -0.042 0.000 0.951 166 R CB -0.237 30.044 30.300 -0.033 0.000 0.851 166 R HN 0.200 nan 8.270 nan 0.000 0.434 167 V N 1.509 121.396 119.914 -0.045 0.000 2.287 167 V HA -0.282 3.838 4.120 0.001 0.000 0.248 167 V C 2.472 178.537 176.094 -0.048 0.000 1.053 167 V CA 2.026 64.301 62.300 -0.042 0.000 1.027 167 V CB -0.586 31.212 31.823 -0.042 0.000 0.646 167 V HN 0.338 nan 8.190 nan 0.000 0.447 168 I N 1.511 122.045 120.570 -0.060 0.000 2.151 168 I HA -0.285 3.886 4.170 0.001 0.000 0.243 168 I C 2.787 178.866 176.117 -0.063 0.000 1.080 168 I CA 2.204 63.464 61.300 -0.067 0.000 1.339 168 I CB -0.653 37.294 38.000 -0.088 0.000 1.039 168 I HN 0.540 nan 8.210 nan 0.000 0.409 169 S N 0.302 115.965 115.700 -0.061 0.000 2.406 169 S HA -0.142 4.329 4.470 0.001 0.000 0.228 169 S C 2.095 176.668 174.600 -0.045 0.000 1.020 169 S CA 1.391 59.557 58.200 -0.056 0.000 0.965 169 S CB -0.332 62.837 63.200 -0.051 0.000 0.798 169 S HN 0.577 nan 8.310 nan 0.000 0.488 170 S N 0.596 116.272 115.700 -0.039 0.000 2.427 170 S HA 0.156 4.626 4.470 0.001 0.000 0.224 170 S C 2.006 176.588 174.600 -0.029 0.000 1.047 170 S CA 0.069 58.250 58.200 -0.031 0.000 0.953 170 S CB -0.567 62.617 63.200 -0.027 0.000 0.824 170 S HN 0.602 nan 8.310 nan 0.000 0.502 171 Q N -0.049 119.732 119.800 -0.031 0.000 2.376 171 Q HA 0.377 4.718 4.340 0.001 0.000 0.206 171 Q C 1.795 177.777 176.000 -0.030 0.000 0.921 171 Q CA 0.452 56.238 55.803 -0.028 0.000 0.911 171 Q CB 0.150 28.871 28.738 -0.027 0.000 1.032 171 Q HN 0.562 nan 8.270 nan 0.000 0.510 172 I N 0.121 120.669 120.570 -0.037 0.000 2.810 172 I HA -0.087 4.084 4.170 0.001 0.000 0.262 172 I C 0.382 176.475 176.117 -0.040 0.000 1.131 172 I CA 0.573 61.849 61.300 -0.038 0.000 1.453 172 I CB 0.645 38.618 38.000 -0.046 0.000 1.161 172 I HN 0.103 nan 8.210 nan 0.000 0.444 173 L N -1.251 119.945 121.223 -0.046 0.000 3.059 173 L HA 0.584 4.925 4.340 0.001 0.000 0.298 173 L C 0.804 177.649 176.870 -0.040 0.000 1.304 173 L CA -0.701 54.111 54.840 -0.047 0.000 0.855 173 L CB -0.254 41.765 42.059 -0.067 0.000 1.266 173 L HN 0.042 nan 8.230 nan 0.000 0.572 174 G N 0.669 109.450 108.800 -0.032 0.000 2.379 174 G HA2 -0.318 3.642 3.960 0.001 0.000 0.281 174 G HA3 -0.318 3.642 3.960 0.001 0.000 0.281 174 G C 0.355 175.239 174.900 -0.027 0.000 0.855 174 G CA 0.894 45.978 45.100 -0.026 0.000 1.105 174 G HN 0.522 nan 8.290 nan 0.000 0.482 175 M N -0.169 119.411 119.600 -0.032 0.000 2.227 175 M HA 0.514 4.994 4.480 0.001 0.000 0.316 175 M C 0.996 177.282 176.300 -0.023 0.000 1.144 175 M CA -0.003 55.280 55.300 -0.029 0.000 1.121 175 M CB 1.025 33.604 32.600 -0.036 0.000 1.440 175 M HN 0.377 nan 8.290 nan 0.000 0.473 176 A N 1.698 124.507 122.820 -0.019 0.000 2.271 176 A HA 0.611 4.931 4.320 0.001 0.000 0.288 176 A C 0.339 177.914 177.584 -0.016 0.000 1.094 176 A CA -0.701 51.327 52.037 -0.015 0.000 0.828 176 A CB 0.119 19.112 19.000 -0.011 0.000 1.091 176 A HN 0.897 nan 8.150 nan 0.000 0.493 177 I N 0.000 120.562 120.570 -0.013 0.000 2.984 177 I HA 0.000 4.170 4.170 0.001 0.000 0.288 177 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 177 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 177 I HN 0.000 nan 8.210 nan 0.000 0.494