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 3k1y_1_F DATA FIRST_RESID 2 DATA SEQUENCE RTLAVISAGL STPSSTRQIA DSISEAVTAA VSARGEALSV STIELSELIP DATA SEQUENCE DLXTAXTTRV HTTKLEEITS ALSASDGLVV ATPVFKASYT GLFKXFFDIL DATA SEQUENCE DTDALTGXPT IIAATAGSAR HSLVLDYALR PLLSYXRAVV VPTGVFAATE DATA SEQUENCE DFGGPEGAEF NKRIARAAGE LASLIVEES 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.303 176.300 0.005 0.000 0.893 2 R CA 0.000 56.103 56.100 0.004 0.000 0.921 2 R CB 0.000 30.303 30.300 0.005 0.000 0.687 3 T N -0.243 114.316 114.554 0.007 0.000 2.794 3 T HA 0.710 5.060 4.350 0.001 0.000 0.280 3 T C -0.669 174.038 174.700 0.012 0.000 0.987 3 T CA -0.804 61.301 62.100 0.008 0.000 0.993 3 T CB 1.305 70.178 68.868 0.008 0.000 0.939 3 T HN 0.312 nan 8.240 nan 0.000 0.449 4 L N 3.271 124.502 121.223 0.012 0.000 2.305 4 L HA 0.806 5.146 4.340 0.001 0.000 0.284 4 L C -0.179 176.702 176.870 0.018 0.000 1.013 4 L CA -0.672 54.178 54.840 0.017 0.000 0.819 4 L CB 1.039 43.107 42.059 0.016 0.000 1.227 4 L HN 1.008 nan 8.230 nan 0.000 0.417 5 A N 4.835 127.671 122.820 0.026 0.000 2.306 5 A HA 0.794 5.115 4.320 0.001 0.000 0.314 5 A C -1.055 176.547 177.584 0.031 0.000 1.164 5 A CA -0.485 51.566 52.037 0.025 0.000 0.822 5 A CB 1.142 20.162 19.000 0.033 0.000 1.130 5 A HN 0.560 nan 8.150 nan 0.000 0.496 6 V N 3.081 123.004 119.914 0.015 0.000 2.638 6 V HA 0.397 4.518 4.120 0.001 0.000 0.306 6 V C -1.190 174.901 176.094 -0.006 0.000 1.052 6 V CA -0.278 62.036 62.300 0.023 0.000 0.885 6 V CB 1.601 33.435 31.823 0.018 0.000 0.999 6 V HN 0.722 nan 8.190 nan 0.000 0.424 7 I N 3.613 124.199 120.570 0.027 0.000 2.382 7 I HA 0.505 4.676 4.170 0.001 0.000 0.286 7 I C 0.150 176.310 176.117 0.072 0.000 1.002 7 I CA 0.241 61.523 61.300 -0.030 0.000 1.135 7 I CB 1.841 39.802 38.000 -0.064 0.000 1.288 7 I HN 0.554 nan 8.210 nan 0.000 0.448 8 S N 4.081 119.789 115.700 0.014 0.000 2.473 8 S HA 0.782 5.252 4.470 0.001 0.000 0.307 8 S C 0.476 175.102 174.600 0.043 0.000 1.094 8 S CA -0.327 57.901 58.200 0.046 0.000 1.070 8 S CB 1.246 64.455 63.200 0.015 0.000 1.019 8 S HN 0.670 nan 8.310 nan 0.000 0.480 9 A N 3.751 126.622 122.820 0.086 0.000 2.465 9 A HA 0.555 4.875 4.320 0.001 0.000 0.255 9 A C 1.011 178.599 177.584 0.007 0.000 1.274 9 A CA -0.008 52.077 52.037 0.080 0.000 0.920 9 A CB -0.529 18.611 19.000 0.233 0.000 1.033 9 A HN 0.914 nan 8.150 nan 0.000 0.516 10 G N -1.165 107.638 108.800 0.005 0.000 2.630 10 G HA2 0.333 4.293 3.960 0.001 0.000 0.236 10 G HA3 0.333 4.293 3.960 0.001 0.000 0.236 10 G C 0.374 175.302 174.900 0.047 0.000 1.248 10 G CA -0.075 45.036 45.100 0.019 0.000 0.844 10 G HN 0.199 nan 8.290 nan 0.000 0.588 11 L N 0.195 121.472 121.223 0.090 0.000 2.803 11 L HA 0.263 4.604 4.340 0.001 0.000 0.246 11 L C 1.616 178.535 176.870 0.083 0.000 1.100 11 L CA 0.529 55.431 54.840 0.103 0.000 0.919 11 L CB 0.126 42.292 42.059 0.178 0.000 1.285 11 L HN 0.451 nan 8.230 nan 0.000 0.522 12 S N -0.916 114.832 115.700 0.081 0.000 2.645 12 S HA 0.496 4.967 4.470 0.001 0.000 0.266 12 S C 0.243 174.867 174.600 0.041 0.000 1.258 12 S CA -0.207 58.028 58.200 0.058 0.000 0.990 12 S CB 1.304 64.539 63.200 0.058 0.000 0.967 12 S HN 0.246 nan 8.310 nan 0.000 0.556 13 T N 2.180 116.753 114.554 0.032 0.000 3.050 13 T HA 0.493 4.844 4.350 0.001 0.000 0.310 13 T C -2.605 172.107 174.700 0.020 0.000 0.978 13 T CA -1.455 60.660 62.100 0.024 0.000 1.013 13 T CB 0.366 69.245 68.868 0.019 0.000 1.000 13 T HN 0.512 nan 8.240 nan 0.000 0.447 14 P HA 0.402 nan 4.420 nan 0.000 0.274 14 P C -0.674 176.643 177.300 0.028 0.000 1.246 14 P CA -0.496 62.617 63.100 0.021 0.000 0.795 14 P CB 1.115 32.826 31.700 0.018 0.000 1.006 15 S N -0.054 115.662 115.700 0.027 0.000 2.422 15 S HA 0.222 4.692 4.470 0.001 0.000 0.308 15 S C 1.147 175.767 174.600 0.033 0.000 1.097 15 S CA -0.552 57.667 58.200 0.033 0.000 1.099 15 S CB 0.212 63.430 63.200 0.029 0.000 0.976 15 S HN 0.383 nan 8.310 nan 0.000 0.471 16 S N 3.579 119.302 115.700 0.039 0.000 2.447 16 S HA -0.074 4.397 4.470 0.001 0.000 0.233 16 S C 1.754 176.375 174.600 0.036 0.000 1.006 16 S CA 1.440 59.668 58.200 0.047 0.000 0.957 16 S CB -0.196 63.030 63.200 0.044 0.000 0.773 16 S HN 0.842 nan 8.310 nan 0.000 0.507 17 T N 1.417 115.983 114.554 0.020 0.000 2.857 17 T HA -0.006 4.344 4.350 0.001 0.000 0.266 17 T C 1.920 176.632 174.700 0.019 0.000 1.048 17 T CA 0.982 63.085 62.100 0.006 0.000 1.139 17 T CB -0.129 68.731 68.868 -0.013 0.000 0.874 17 T HN 0.177 nan 8.240 nan 0.000 0.455 18 R N 1.433 121.946 120.500 0.021 0.000 2.115 18 R HA 0.068 4.409 4.340 0.001 0.000 0.226 18 R C 2.292 178.606 176.300 0.023 0.000 1.100 18 R CA 1.407 57.519 56.100 0.020 0.000 0.980 18 R CB -0.502 29.807 30.300 0.015 0.000 0.875 18 R HN 0.435 nan 8.270 nan 0.000 0.445 19 Q N -0.451 119.366 119.800 0.028 0.000 2.020 19 Q HA -0.144 4.196 4.340 0.001 0.000 0.202 19 Q C 1.974 177.998 176.000 0.040 0.000 0.982 19 Q CA 1.852 57.672 55.803 0.027 0.000 0.838 19 Q CB -0.296 28.461 28.738 0.031 0.000 0.899 19 Q HN 0.318 nan 8.270 nan 0.000 0.423 20 I N 0.535 121.148 120.570 0.072 0.000 2.226 20 I HA -0.207 3.964 4.170 0.001 0.000 0.245 20 I C 1.960 178.121 176.117 0.073 0.000 1.100 20 I CA 1.511 62.876 61.300 0.110 0.000 1.374 20 I CB -0.431 37.657 38.000 0.147 0.000 1.057 20 I HN 0.142 nan 8.210 nan 0.000 0.413 21 A N -0.239 122.613 122.820 0.053 0.000 1.972 21 A HA -0.210 4.110 4.320 0.001 0.000 0.219 21 A C 2.000 179.602 177.584 0.031 0.000 1.169 21 A CA 2.079 54.142 52.037 0.044 0.000 0.635 21 A CB -0.803 18.220 19.000 0.039 0.000 0.810 21 A HN 0.495 nan 8.150 nan 0.000 0.446 22 D N -0.389 120.025 120.400 0.023 0.000 2.103 22 D HA -0.037 4.603 4.640 0.001 0.000 0.199 22 D C 2.231 178.534 176.300 0.005 0.000 0.978 22 D CA 1.448 55.455 54.000 0.011 0.000 0.829 22 D CB -0.339 40.464 40.800 0.005 0.000 0.981 22 D HN 0.341 nan 8.370 nan 0.000 0.464 23 S N 0.496 116.200 115.700 0.007 0.000 2.419 23 S HA -0.101 4.369 4.470 0.001 0.000 0.235 23 S C 1.869 176.462 174.600 -0.011 0.000 1.019 23 S CA 0.407 58.603 58.200 -0.007 0.000 0.982 23 S CB 0.096 63.295 63.200 -0.001 0.000 0.789 23 S HN 0.197 nan 8.310 nan 0.000 0.490 24 I N 1.975 122.549 120.570 0.006 0.000 2.206 24 I HA -0.083 4.088 4.170 0.001 0.000 0.239 24 I C 2.773 178.891 176.117 0.002 0.000 1.078 24 I CA 1.467 62.769 61.300 0.003 0.000 1.367 24 I CB -1.872 36.144 38.000 0.026 0.000 1.078 24 I HN 0.368 nan 8.210 nan 0.000 0.413 25 S N 0.843 116.549 115.700 0.010 0.000 2.365 25 S HA -0.256 4.215 4.470 0.001 0.000 0.225 25 S C 1.865 176.465 174.600 -0.000 0.000 1.039 25 S CA 1.599 59.804 58.200 0.008 0.000 1.033 25 S CB -0.854 62.352 63.200 0.010 0.000 0.887 25 S HN 0.462 nan 8.310 nan 0.000 0.447 26 E N 1.933 122.131 120.200 -0.004 0.000 2.033 26 E HA -0.144 4.207 4.350 0.001 0.000 0.199 26 E C 2.541 179.134 176.600 -0.013 0.000 1.011 26 E CA 1.333 57.727 56.400 -0.009 0.000 0.815 26 E CB -0.626 29.067 29.700 -0.013 0.000 0.755 26 E HN 0.687 nan 8.360 nan 0.000 0.451 27 A N 0.655 123.463 122.820 -0.019 0.000 1.917 27 A HA -0.223 4.098 4.320 0.001 0.000 0.219 27 A C 2.509 180.083 177.584 -0.017 0.000 1.182 27 A CA 1.740 53.763 52.037 -0.024 0.000 0.633 27 A CB -0.884 18.093 19.000 -0.038 0.000 0.819 27 A HN 0.161 nan 8.150 nan 0.000 0.448 28 V N -0.428 119.480 119.914 -0.011 0.000 2.295 28 V HA -0.249 3.872 4.120 0.001 0.000 0.246 28 V C 2.744 178.836 176.094 -0.004 0.000 1.049 28 V CA 2.508 64.805 62.300 -0.005 0.000 1.024 28 V CB -1.354 30.470 31.823 0.003 0.000 0.648 28 V HN 0.633 nan 8.190 nan 0.000 0.447 29 T N 0.476 115.028 114.554 -0.003 0.000 2.635 29 T HA -0.274 4.077 4.350 0.001 0.000 0.267 29 T C 2.040 176.737 174.700 -0.005 0.000 1.040 29 T CA 1.984 64.082 62.100 -0.003 0.000 1.156 29 T CB -0.540 68.326 68.868 -0.004 0.000 0.863 29 T HN 0.600 nan 8.240 nan 0.000 0.430 30 A N 1.631 124.446 122.820 -0.008 0.000 1.851 30 A HA 0.082 4.403 4.320 0.001 0.000 0.216 30 A C 2.712 180.291 177.584 -0.008 0.000 1.195 30 A CA 2.185 54.217 52.037 -0.009 0.000 0.622 30 A CB -1.394 17.599 19.000 -0.012 0.000 0.831 30 A HN 0.537 nan 8.150 nan 0.000 0.444 31 A N -0.822 121.992 122.820 -0.009 0.000 1.986 31 A HA -0.062 4.259 4.320 0.001 0.000 0.220 31 A C 2.093 179.674 177.584 -0.005 0.000 1.171 31 A CA 1.964 53.996 52.037 -0.008 0.000 0.640 31 A CB -0.885 18.109 19.000 -0.010 0.000 0.811 31 A HN 0.514 nan 8.150 nan 0.000 0.451 32 V N -0.788 119.124 119.914 -0.004 0.000 3.217 32 V HA -0.083 4.037 4.120 0.001 0.000 0.264 32 V C 2.515 178.608 176.094 -0.002 0.000 1.135 32 V CA 1.847 64.146 62.300 -0.002 0.000 1.142 32 V CB -0.090 31.733 31.823 0.000 0.000 0.754 32 V HN 0.629 nan 8.190 nan 0.000 0.484 33 S N 0.203 115.901 115.700 -0.003 0.000 2.421 33 S HA 0.070 4.541 4.470 0.001 0.000 0.224 33 S C 2.098 176.696 174.600 -0.003 0.000 1.035 33 S CA 0.970 59.168 58.200 -0.003 0.000 0.953 33 S CB -0.075 63.123 63.200 -0.004 0.000 0.810 33 S HN 0.572 nan 8.310 nan 0.000 0.497 34 A N 0.884 123.701 122.820 -0.004 0.000 2.216 34 A HA 0.104 4.424 4.320 0.001 0.000 0.214 34 A C 1.859 179.441 177.584 -0.003 0.000 1.160 34 A CA 0.752 52.786 52.037 -0.004 0.000 0.725 34 A CB -0.276 18.721 19.000 -0.005 0.000 0.784 34 A HN 0.518 nan 8.150 nan 0.000 0.472 35 R N -1.328 119.171 120.500 -0.003 0.000 2.468 35 R HA 0.306 4.647 4.340 0.001 0.000 0.280 35 R C 0.906 177.205 176.300 -0.001 0.000 0.963 35 R CA 0.496 56.595 56.100 -0.002 0.000 1.083 35 R CB 0.217 30.516 30.300 -0.001 0.000 1.200 35 R HN 0.537 nan 8.270 nan 0.000 0.541 36 G N 1.287 110.086 108.800 -0.002 0.000 2.212 36 G HA2 -0.280 3.681 3.960 0.001 0.000 0.255 36 G HA3 -0.280 3.681 3.960 0.001 0.000 0.255 36 G C -0.380 174.519 174.900 -0.001 0.000 1.062 36 G CA 0.043 45.142 45.100 -0.001 0.000 0.815 36 G HN 0.386 nan 8.290 nan 0.000 0.497 37 E N -1.126 119.074 120.200 -0.001 0.000 2.390 37 E HA 0.665 5.016 4.350 0.001 0.000 0.277 37 E C -0.015 176.585 176.600 -0.001 0.000 0.939 37 E CA -0.494 55.906 56.400 -0.001 0.000 0.769 37 E CB 1.912 31.612 29.700 0.000 0.000 1.251 37 E HN 0.781 nan 8.360 nan 0.000 0.450 38 A N 2.310 125.130 122.820 -0.000 0.000 2.310 38 A HA 0.645 4.966 4.320 0.001 0.000 0.299 38 A C -0.926 176.658 177.584 0.001 0.000 1.147 38 A CA -0.427 51.609 52.037 -0.000 0.000 0.818 38 A CB 0.531 19.531 19.000 -0.001 0.000 1.096 38 A HN 0.527 nan 8.150 nan 0.000 0.495 39 L N 1.778 123.001 121.223 0.001 0.000 2.362 39 L HA 0.496 4.836 4.340 0.001 0.000 0.275 39 L C 0.086 176.957 176.870 0.002 0.000 0.998 39 L CA -0.413 54.428 54.840 0.002 0.000 0.820 39 L CB 2.088 44.148 42.059 0.002 0.000 1.270 39 L HN 0.702 nan 8.230 nan 0.000 0.415 40 S N 3.760 119.461 115.700 0.003 0.000 2.410 40 S HA 0.310 4.781 4.470 0.001 0.000 0.304 40 S C -0.738 173.864 174.600 0.003 0.000 1.095 40 S CA -0.435 57.766 58.200 0.002 0.000 1.089 40 S CB 1.066 64.268 63.200 0.002 0.000 0.968 40 S HN 0.411 nan 8.310 nan 0.000 0.480 41 V N 5.796 125.712 119.914 0.002 0.000 2.364 41 V HA 0.595 4.715 4.120 0.001 0.000 0.272 41 V C -0.078 176.016 176.094 0.001 0.000 1.036 41 V CA -0.193 62.108 62.300 0.003 0.000 0.880 41 V CB 1.275 33.100 31.823 0.003 0.000 0.991 41 V HN 0.851 nan 8.190 nan 0.000 0.460 42 S N 5.033 120.733 115.700 0.001 0.000 2.532 42 S HA 0.461 4.932 4.470 0.001 0.000 0.318 42 S C -0.033 174.561 174.600 -0.010 0.000 1.083 42 S CA -0.411 57.786 58.200 -0.004 0.000 1.131 42 S CB 0.465 63.663 63.200 -0.003 0.000 0.973 42 S HN 0.888 nan 8.310 nan 0.000 0.468 43 T N 6.085 120.631 114.554 -0.013 0.000 2.749 43 T HA 0.416 4.766 4.350 0.001 0.000 0.295 43 T C -0.179 174.496 174.700 -0.041 0.000 0.936 43 T CA -0.120 61.968 62.100 -0.021 0.000 1.060 43 T CB 0.083 68.944 68.868 -0.012 0.000 0.904 43 T HN 0.480 nan 8.240 nan 0.000 0.500 44 I N 3.732 124.260 120.570 -0.070 0.000 2.353 44 I HA 0.246 4.416 4.170 0.001 0.000 0.293 44 I C 0.502 176.543 176.117 -0.127 0.000 0.992 44 I CA -0.378 60.851 61.300 -0.118 0.000 1.268 44 I CB 1.152 39.029 38.000 -0.206 0.000 1.387 44 I HN 0.418 nan 8.210 nan 0.000 0.478 45 E N 6.623 126.758 120.200 -0.108 0.000 2.092 45 E HA 0.278 4.628 4.350 0.001 0.000 0.271 45 E C 0.703 177.235 176.600 -0.114 0.000 0.919 45 E CA -0.313 56.036 56.400 -0.085 0.000 0.760 45 E CB 1.586 31.259 29.700 -0.044 0.000 1.106 45 E HN 0.555 nan 8.360 nan 0.000 0.408 46 L N 1.420 122.561 121.223 -0.137 0.000 2.275 46 L HA -0.182 4.159 4.340 0.001 0.000 0.215 46 L C 2.193 179.031 176.870 -0.054 0.000 1.119 46 L CA 1.171 55.924 54.840 -0.144 0.000 0.790 46 L CB -0.354 41.618 42.059 -0.145 0.000 0.919 46 L HN 0.380 nan 8.230 nan 0.000 0.443 47 S N -0.913 114.773 115.700 -0.023 0.000 2.474 47 S HA -0.146 4.324 4.470 0.001 0.000 0.235 47 S C 1.442 176.040 174.600 -0.003 0.000 0.997 47 S CA 0.691 58.894 58.200 0.004 0.000 0.949 47 S CB -0.208 63.003 63.200 0.019 0.000 0.766 47 S HN 0.505 nan 8.310 nan 0.000 0.517 48 E N 0.279 120.466 120.200 -0.021 0.000 2.465 48 E HA 0.308 4.659 4.350 0.001 0.000 0.191 48 E C 0.455 177.043 176.600 -0.020 0.000 1.053 48 E CA 0.014 56.404 56.400 -0.018 0.000 0.869 48 E CB 0.143 29.830 29.700 -0.023 0.000 0.977 48 E HN 0.528 nan 8.360 nan 0.000 0.483 49 L N 0.537 121.746 121.223 -0.024 0.000 3.229 49 L HA 0.169 4.510 4.340 0.001 0.000 0.286 49 L C 1.267 178.136 176.870 -0.002 0.000 1.239 49 L CA -0.288 54.543 54.840 -0.015 0.000 1.035 49 L CB 0.348 42.391 42.059 -0.027 0.000 1.408 49 L HN 0.149 nan 8.230 nan 0.000 0.593 50 I N 1.781 122.353 120.570 0.003 0.000 2.068 50 I HA -0.209 3.962 4.170 0.001 0.000 0.238 50 I C 0.143 176.264 176.117 0.006 0.000 1.046 50 I CA 2.077 63.384 61.300 0.011 0.000 1.306 50 I CB -2.109 35.901 38.000 0.017 0.000 1.023 50 I HN 0.236 nan 8.210 nan 0.000 0.399 51 P HA -0.151 nan 4.420 nan 0.000 0.221 51 P C 0.784 178.080 177.300 -0.007 0.000 1.145 51 P CA 1.645 64.745 63.100 0.001 0.000 0.795 51 P CB -0.139 31.562 31.700 0.003 0.000 0.775 52 D N -0.453 119.941 120.400 -0.010 0.000 2.110 52 D HA -0.039 4.602 4.640 0.001 0.000 0.202 52 D C 1.196 177.464 176.300 -0.053 0.000 0.975 52 D CA 0.454 54.439 54.000 -0.025 0.000 0.839 52 D CB -0.488 40.304 40.800 -0.014 0.000 0.996 52 D HN -0.011 nan 8.370 nan 0.000 0.464 59 T N 1.887 116.443 114.554 0.004 0.000 2.940 59 T HA 0.615 4.965 4.350 0.001 0.000 0.288 59 T C 1.029 175.745 174.700 0.026 0.000 1.045 59 T CA -0.664 61.445 62.100 0.014 0.000 1.018 59 T CB 2.387 71.265 68.868 0.016 0.000 1.151 59 T HN 0.485 nan 8.240 nan 0.000 0.529 60 R N -0.240 120.284 120.500 0.040 0.000 2.223 60 R HA 0.288 4.628 4.340 0.001 0.000 0.198 60 R C 0.048 176.419 176.300 0.119 0.000 0.984 60 R CA 0.159 56.296 56.100 0.062 0.000 1.018 60 R CB -0.022 30.301 30.300 0.038 0.000 0.945 60 R HN 0.310 nan 8.270 nan 0.000 0.479 61 V N 2.712 122.692 119.914 0.109 0.000 2.532 61 V HA 0.215 4.335 4.120 0.001 0.000 0.295 61 V C -0.287 175.952 176.094 0.241 0.000 1.041 61 V CA -0.876 61.513 62.300 0.149 0.000 0.926 61 V CB 1.320 33.179 31.823 0.060 0.000 0.992 61 V HN 0.220 nan 8.190 nan 0.000 0.457 62 H N 1.244 120.303 119.070 -0.019 0.000 2.548 62 H HA 0.513 5.069 4.556 0.001 0.000 0.366 62 H C 0.664 175.986 175.328 -0.010 0.000 1.433 62 H CA -0.203 55.835 56.048 -0.018 0.000 1.443 62 H CB 0.554 30.300 29.762 -0.026 0.000 1.594 62 H HN 0.816 nan 8.280 nan 0.000 0.608 63 T N -3.362 111.264 114.554 0.119 0.000 2.936 63 T HA 0.195 4.546 4.350 0.001 0.000 0.282 63 T C 1.266 176.003 174.700 0.061 0.000 1.003 63 T CA -0.454 61.684 62.100 0.062 0.000 1.005 63 T CB 1.037 69.923 68.868 0.030 0.000 1.097 63 T HN 0.445 nan 8.240 nan 0.000 0.532 64 T N 0.598 115.174 114.554 0.038 0.000 2.580 64 T HA -0.136 4.214 4.350 0.001 0.000 0.265 64 T C 1.860 176.580 174.700 0.033 0.000 1.063 64 T CA 1.873 63.991 62.100 0.030 0.000 1.170 64 T CB -0.512 68.367 68.868 0.019 0.000 0.863 64 T HN 0.754 nan 8.240 nan 0.000 0.418 65 K N 0.208 120.625 120.400 0.027 0.000 2.034 65 K HA -0.184 4.136 4.320 0.001 0.000 0.214 65 K C 2.298 178.922 176.600 0.040 0.000 1.051 65 K CA 1.630 57.932 56.287 0.025 0.000 0.931 65 K CB -0.411 32.099 32.500 0.016 0.000 0.715 65 K HN 0.171 nan 8.250 nan 0.000 0.446 66 L N 1.555 122.809 121.223 0.052 0.000 2.046 66 L HA -0.158 4.182 4.340 0.001 0.000 0.208 66 L C 2.219 179.155 176.870 0.110 0.000 1.077 66 L CA 2.080 56.970 54.840 0.082 0.000 0.747 66 L CB -0.616 41.475 42.059 0.053 0.000 0.896 66 L HN 0.261 nan 8.230 nan 0.000 0.432 67 E N 0.022 120.284 120.200 0.104 0.000 2.204 67 E HA -0.227 4.124 4.350 0.001 0.000 0.195 67 E C 1.925 178.548 176.600 0.038 0.000 0.990 67 E CA 1.622 58.064 56.400 0.069 0.000 0.821 67 E CB -0.157 29.567 29.700 0.039 0.000 0.750 67 E HN 0.670 nan 8.360 nan 0.000 0.477 68 E N -0.492 119.730 120.200 0.037 0.000 2.371 68 E HA -0.040 4.311 4.350 0.001 0.000 0.194 68 E C 1.561 178.179 176.600 0.031 0.000 1.012 68 E CA 0.150 56.565 56.400 0.025 0.000 0.860 68 E CB 0.170 29.881 29.700 0.018 0.000 0.811 68 E HN 0.319 nan 8.360 nan 0.000 0.502 69 I N 1.281 121.881 120.570 0.050 0.000 2.296 69 I HA -0.168 4.003 4.170 0.001 0.000 0.242 69 I C 2.749 178.915 176.117 0.081 0.000 1.087 69 I CA 1.521 62.858 61.300 0.062 0.000 1.393 69 I CB -1.498 36.554 38.000 0.086 0.000 1.093 69 I HN 0.165 nan 8.210 nan 0.000 0.421 70 T N -1.108 113.500 114.554 0.090 0.000 2.720 70 T HA -0.144 4.207 4.350 0.001 0.000 0.268 70 T C 2.103 176.816 174.700 0.022 0.000 1.037 70 T CA 1.825 63.956 62.100 0.051 0.000 1.144 70 T CB -0.733 68.136 68.868 0.003 0.000 0.864 70 T HN 0.136 nan 8.240 nan 0.000 0.444 71 S N 2.137 117.845 115.700 0.014 0.000 2.353 71 S HA 0.021 4.492 4.470 0.001 0.000 0.222 71 S C 2.667 177.273 174.600 0.010 0.000 1.035 71 S CA 1.154 59.356 58.200 0.003 0.000 1.025 71 S CB -0.956 62.244 63.200 -0.001 0.000 0.902 71 S HN 0.780 nan 8.310 nan 0.000 0.440 72 A N 0.982 123.812 122.820 0.017 0.000 1.972 72 A HA -0.032 4.288 4.320 0.001 0.000 0.219 72 A C 2.095 179.692 177.584 0.022 0.000 1.169 72 A CA 1.236 53.282 52.037 0.016 0.000 0.635 72 A CB -0.589 18.420 19.000 0.015 0.000 0.810 72 A HN 0.407 nan 8.150 nan 0.000 0.446 73 L N -0.048 121.195 121.223 0.034 0.000 1.988 73 L HA -0.067 4.274 4.340 0.001 0.000 0.207 73 L C 2.341 179.232 176.870 0.034 0.000 1.071 73 L CA 2.629 57.496 54.840 0.044 0.000 0.744 73 L CB -0.701 41.405 42.059 0.078 0.000 0.893 73 L HN 0.236 nan 8.230 nan 0.000 0.433 74 S N -0.330 115.383 115.700 0.022 0.000 2.537 74 S HA 0.014 4.485 4.470 0.001 0.000 0.240 74 S C 1.606 176.212 174.600 0.010 0.000 0.981 74 S CA 0.778 58.985 58.200 0.012 0.000 0.948 74 S CB -0.400 62.798 63.200 -0.003 0.000 0.759 74 S HN 0.632 nan 8.310 nan 0.000 0.531 75 A N 0.524 123.351 122.820 0.012 0.000 2.382 75 A HA 0.440 4.761 4.320 0.001 0.000 0.228 75 A C 0.985 178.575 177.584 0.011 0.000 1.217 75 A CA -0.316 51.726 52.037 0.008 0.000 0.923 75 A CB 0.243 19.246 19.000 0.005 0.000 0.979 75 A HN 0.314 nan 8.150 nan 0.000 0.515 76 S N 0.941 116.651 115.700 0.017 0.000 2.600 76 S HA 0.142 4.612 4.470 0.001 0.000 0.265 76 S C 0.315 174.926 174.600 0.018 0.000 1.325 76 S CA -0.212 57.998 58.200 0.018 0.000 1.002 76 S CB 0.618 63.832 63.200 0.024 0.000 0.921 76 S HN 0.430 nan 8.310 nan 0.000 0.554 77 D N 0.614 121.023 120.400 0.016 0.000 2.201 77 D HA 0.141 4.782 4.640 0.001 0.000 0.209 77 D C 1.049 177.361 176.300 0.021 0.000 0.961 77 D CA 0.703 54.712 54.000 0.015 0.000 0.861 77 D CB -0.156 40.651 40.800 0.011 0.000 0.997 77 D HN 0.570 nan 8.370 nan 0.000 0.486 78 G N -0.097 108.717 108.800 0.024 0.000 2.735 78 G HA2 0.587 4.547 3.960 0.001 0.000 0.301 78 G HA3 0.587 4.547 3.960 0.001 0.000 0.301 78 G C -1.518 173.407 174.900 0.042 0.000 1.279 78 G CA -0.321 44.798 45.100 0.030 0.000 1.019 78 G HN 0.112 nan 8.290 nan 0.000 0.497 79 L N -1.048 120.206 121.223 0.053 0.000 2.612 79 L HA 0.747 5.088 4.340 0.001 0.000 0.256 79 L C -1.542 175.378 176.870 0.082 0.000 0.949 79 L CA -0.669 54.214 54.840 0.072 0.000 0.867 79 L CB 2.135 44.251 42.059 0.096 0.000 1.417 79 L HN 0.504 nan 8.230 nan 0.000 0.414 80 V N 3.799 123.769 119.914 0.095 0.000 2.623 80 V HA 0.710 4.831 4.120 0.001 0.000 0.304 80 V C -0.822 175.363 176.094 0.152 0.000 1.054 80 V CA -0.416 61.946 62.300 0.104 0.000 0.882 80 V CB 2.137 34.004 31.823 0.074 0.000 1.002 80 V HN 0.731 nan 8.190 nan 0.000 0.424 81 V N 1.947 121.980 119.914 0.199 0.000 2.448 81 V HA 1.042 5.163 4.120 0.001 0.000 0.295 81 V C -0.031 176.196 176.094 0.223 0.000 1.025 81 V CA -0.569 61.923 62.300 0.320 0.000 0.859 81 V CB 1.330 33.453 31.823 0.500 0.000 0.988 81 V HN 1.127 nan 8.190 nan 0.000 0.431 82 A N 3.302 126.240 122.820 0.196 0.000 2.401 82 A HA 0.989 5.309 4.320 0.001 0.000 0.310 82 A C -0.243 177.272 177.584 -0.116 0.000 1.075 82 A CA -0.290 51.766 52.037 0.032 0.000 0.746 82 A CB 2.214 21.239 19.000 0.043 0.000 1.277 82 A HN 1.574 nan 8.150 nan 0.000 0.425 83 T N 1.150 115.549 114.554 -0.258 0.000 2.886 83 T HA 0.670 5.020 4.350 0.001 0.000 0.330 83 T C -3.198 171.348 174.700 -0.257 0.000 1.488 83 T CA -0.934 60.932 62.100 -0.390 0.000 1.054 83 T CB 1.740 70.022 68.868 -0.976 0.000 1.348 83 T HN 0.340 nan 8.240 nan 0.000 0.489 84 P HA 0.474 nan 4.420 nan 0.000 0.277 84 P C -1.147 176.064 177.300 -0.149 0.000 1.271 84 P CA -0.533 62.471 63.100 -0.161 0.000 0.795 84 P CB 0.555 32.155 31.700 -0.167 0.000 1.101 85 V N 1.815 121.779 119.914 0.084 0.000 2.284 85 V HA 0.312 4.432 4.120 0.001 0.000 0.274 85 V C -0.705 175.647 176.094 0.430 0.000 1.023 85 V CA -0.240 62.167 62.300 0.180 0.000 0.808 85 V CB -0.475 31.503 31.823 0.260 0.000 1.035 85 V HN 0.312 nan 8.190 nan 0.000 0.445 86 F N 4.277 124.258 119.950 0.053 0.000 2.420 86 F HA 0.608 5.136 4.527 0.001 0.000 0.342 86 F C 1.001 176.808 175.800 0.012 0.000 1.113 86 F CA -1.830 56.197 58.000 0.045 0.000 1.059 86 F CB 1.588 40.622 39.000 0.056 0.000 1.128 86 F HN 0.380 nan 8.300 nan 0.000 0.475 87 K N 1.738 122.246 120.400 0.180 0.000 3.071 87 K HA -0.216 4.105 4.320 0.001 0.000 0.265 87 K C 0.524 177.100 176.600 -0.040 0.000 1.060 87 K CA 0.780 57.105 56.287 0.063 0.000 0.767 87 K CB -1.903 30.634 32.500 0.060 0.000 1.241 87 K HN 1.150 nan 8.250 nan 0.000 0.486 88 A N -1.612 121.150 122.820 -0.096 0.000 2.860 88 A HA -0.238 4.082 4.320 0.001 0.000 0.267 88 A C 0.515 177.904 177.584 -0.325 0.000 1.421 88 A CA 1.818 53.566 52.037 -0.482 0.000 0.831 88 A CB -1.487 17.122 19.000 -0.650 0.000 1.041 88 A HN 1.089 nan 8.150 nan 0.000 0.623 89 S N -2.588 113.023 115.700 -0.148 0.000 2.724 89 S HA 0.650 5.120 4.470 0.001 0.000 0.278 89 S C -0.206 174.339 174.600 -0.092 0.000 1.190 89 S CA -0.066 58.018 58.200 -0.193 0.000 0.860 89 S CB 0.352 63.355 63.200 -0.329 0.000 1.206 89 S HN 1.649 nan 8.310 nan 0.000 0.507 90 Y N 0.695 120.971 120.300 -0.040 0.000 2.385 90 Y HA 0.582 5.132 4.550 0.000 0.000 0.346 90 Y C 0.810 176.663 175.900 -0.078 0.000 1.270 90 Y CA -0.553 57.475 58.100 -0.120 0.000 1.472 90 Y CB -1.142 37.236 38.460 -0.137 0.000 1.354 90 Y HN 0.416 nan 8.280 nan 0.000 0.611 91 T N 1.631 116.244 114.554 0.099 0.000 2.926 91 T HA 0.243 4.593 4.350 0.001 0.000 0.307 91 T C 1.353 176.214 174.700 0.268 0.000 1.059 91 T CA 0.570 62.668 62.100 -0.003 0.000 1.122 91 T CB 0.742 69.451 68.868 -0.264 0.000 0.972 91 T HN 0.972 nan 8.240 nan 0.000 0.545 92 G N 1.910 110.842 108.800 0.219 0.000 2.394 92 G HA2 -0.111 3.850 3.960 0.001 0.000 0.215 92 G HA3 -0.111 3.850 3.960 0.001 0.000 0.215 92 G C 1.496 176.510 174.900 0.191 0.000 1.165 92 G CA 0.402 45.639 45.100 0.228 0.000 0.784 92 G HN 0.604 nan 8.290 nan 0.000 0.535 93 L N -0.239 121.083 121.223 0.165 0.000 2.079 93 L HA 0.077 4.417 4.340 0.001 0.000 0.210 93 L C 2.403 179.378 176.870 0.175 0.000 1.081 93 L CA 1.659 56.582 54.840 0.139 0.000 0.752 93 L CB -0.626 41.500 42.059 0.111 0.000 0.896 93 L HN 0.211 nan 8.230 nan 0.000 0.433 94 F N 0.644 120.624 119.950 0.049 0.000 2.102 94 F HA -0.096 4.431 4.527 0.001 0.000 0.298 94 F C 1.821 177.741 175.800 0.200 0.000 1.105 94 F CA 1.307 59.364 58.000 0.095 0.000 1.239 94 F CB -0.283 38.727 39.000 0.017 0.000 0.991 94 F HN 0.063 nan 8.300 nan 0.000 0.474 98 F N 2.152 121.912 119.950 -0.317 0.000 2.234 98 F HA -0.051 4.477 4.527 0.001 0.000 0.299 98 F C 2.059 177.708 175.800 -0.253 0.000 1.087 98 F CA 1.806 59.600 58.000 -0.343 0.000 1.340 98 F CB -0.472 38.370 39.000 -0.262 0.000 1.031 98 F HN -0.029 nan 8.300 nan 0.000 0.500 99 D N 0.104 120.490 120.400 -0.023 0.000 2.178 99 D HA -0.146 4.494 4.640 0.001 0.000 0.201 99 D C 2.157 178.413 176.300 -0.074 0.000 0.980 99 D CA 1.082 55.070 54.000 -0.021 0.000 0.842 99 D CB -0.291 40.507 40.800 -0.003 0.000 0.948 99 D HN 0.206 nan 8.370 nan 0.000 0.472 100 I N 0.602 121.064 120.570 -0.179 0.000 2.928 100 I HA -0.055 4.116 4.170 0.001 0.000 0.266 100 I C 0.861 176.905 176.117 -0.122 0.000 1.234 100 I CA 0.327 61.525 61.300 -0.171 0.000 1.483 100 I CB -0.061 37.760 38.000 -0.298 0.000 1.097 100 I HN -0.109 nan 8.210 nan 0.000 0.455 101 L N 0.439 121.516 121.223 -0.242 0.000 2.464 101 L HA 0.090 4.430 4.340 0.001 0.000 0.264 101 L C 0.355 177.181 176.870 -0.074 0.000 1.199 101 L CA -0.315 54.408 54.840 -0.194 0.000 0.818 101 L CB 0.034 41.940 42.059 -0.254 0.000 1.102 101 L HN 0.040 nan 8.230 nan 0.000 0.473 102 D N 0.369 120.728 120.400 -0.067 0.000 2.339 102 D HA 0.041 4.681 4.640 0.001 0.000 0.245 102 D C 1.100 177.386 176.300 -0.024 0.000 1.115 102 D CA -0.114 53.859 54.000 -0.045 0.000 0.917 102 D CB 1.409 42.173 40.800 -0.060 0.000 1.192 102 D HN 0.585 nan 8.370 nan 0.000 0.428 103 T N 0.854 115.401 114.554 -0.012 0.000 2.594 103 T HA -0.229 4.122 4.350 0.001 0.000 0.266 103 T C 0.984 175.662 174.700 -0.036 0.000 1.070 103 T CA 1.819 63.911 62.100 -0.012 0.000 1.166 103 T CB -0.213 68.644 68.868 -0.018 0.000 0.862 103 T HN 0.562 nan 8.240 nan 0.000 0.436 104 D N 0.744 121.122 120.400 -0.037 0.000 2.561 104 D HA 0.399 5.039 4.640 0.001 0.000 0.232 104 D C 1.344 177.627 176.300 -0.028 0.000 1.198 104 D CA 0.250 54.227 54.000 -0.039 0.000 0.826 104 D CB -0.199 40.579 40.800 -0.037 0.000 0.992 104 D HN 0.386 nan 8.370 nan 0.000 0.490 105 A N 0.183 122.989 122.820 -0.024 0.000 2.014 105 A HA 0.051 4.372 4.320 0.001 0.000 0.218 105 A C 1.820 179.405 177.584 0.002 0.000 1.163 105 A CA 0.616 52.641 52.037 -0.021 0.000 0.652 105 A CB -0.170 18.806 19.000 -0.041 0.000 0.808 105 A HN 0.381 nan 8.150 nan 0.000 0.449 106 L N -0.077 121.155 121.223 0.015 0.000 3.267 106 L HA 0.140 4.480 4.340 0.001 0.000 0.289 106 L C -0.358 176.522 176.870 0.017 0.000 1.260 106 L CA -0.427 54.434 54.840 0.035 0.000 1.034 106 L CB 0.553 42.662 42.059 0.083 0.000 1.413 106 L HN -0.011 nan 8.230 nan 0.000 0.594 107 T N 1.825 116.376 114.554 -0.005 0.000 2.792 107 T HA 0.392 4.743 4.350 0.001 0.000 0.286 107 T C 0.827 175.523 174.700 -0.007 0.000 0.970 107 T CA 0.961 63.051 62.100 -0.018 0.000 1.187 107 T CB 0.429 69.279 68.868 -0.030 0.000 0.915 107 T HN 0.632 nan 8.240 nan 0.000 0.529 111 T N 1.975 116.556 114.554 0.045 0.000 2.916 111 T HA 0.613 4.963 4.350 0.001 0.000 0.305 111 T C -0.709 174.025 174.700 0.057 0.000 1.119 111 T CA -0.605 61.532 62.100 0.061 0.000 1.008 111 T CB 1.310 70.224 68.868 0.077 0.000 1.129 111 T HN 0.220 nan 8.240 nan 0.000 0.480 112 I N 3.579 124.189 120.570 0.067 0.000 2.441 112 I HA 0.532 4.703 4.170 0.001 0.000 0.295 112 I C 0.035 176.205 176.117 0.087 0.000 0.994 112 I CA -1.054 60.285 61.300 0.065 0.000 1.144 112 I CB 1.509 39.542 38.000 0.056 0.000 1.314 112 I HN 0.671 nan 8.210 nan 0.000 0.445 113 I N 2.671 123.293 120.570 0.087 0.000 2.474 113 I HA 0.953 5.123 4.170 0.001 0.000 0.294 113 I C -0.376 175.805 176.117 0.107 0.000 1.005 113 I CA -0.531 60.830 61.300 0.102 0.000 1.113 113 I CB 2.043 40.098 38.000 0.090 0.000 1.289 113 I HN 0.606 nan 8.210 nan 0.000 0.436 114 A N 4.046 126.926 122.820 0.101 0.000 2.594 114 A HA 1.020 5.340 4.320 0.001 0.000 0.291 114 A C -1.155 176.465 177.584 0.060 0.000 1.105 114 A CA -0.312 51.791 52.037 0.110 0.000 0.694 114 A CB 1.805 20.868 19.000 0.105 0.000 1.291 114 A HN 1.439 nan 8.150 nan 0.000 0.410 115 A N -0.487 122.372 122.820 0.065 0.000 2.609 115 A HA 0.913 5.233 4.320 0.001 0.000 0.291 115 A C -0.653 176.750 177.584 -0.303 0.000 1.096 115 A CA 0.100 52.120 52.037 -0.029 0.000 0.684 115 A CB 1.418 20.530 19.000 0.187 0.000 1.282 115 A HN 2.010 nan 8.150 nan 0.000 0.412 116 T N -0.467 113.890 114.554 -0.328 0.000 2.991 116 T HA 0.754 5.104 4.350 0.001 0.000 0.303 116 T C -0.619 173.886 174.700 -0.326 0.000 1.015 116 T CA 0.543 62.367 62.100 -0.460 0.000 1.007 116 T CB 0.885 69.623 68.868 -0.217 0.000 1.034 116 T HN 2.243 nan 8.240 nan 0.000 0.446 117 A N 3.087 125.647 122.820 -0.433 0.000 2.552 117 A HA 0.902 5.223 4.320 0.001 0.000 0.288 117 A C 1.132 178.612 177.584 -0.173 0.000 1.193 117 A CA -0.146 51.809 52.037 -0.135 0.000 0.713 117 A CB 0.537 19.606 19.000 0.116 0.000 1.305 117 A HN 1.021 nan 8.150 nan 0.000 0.424 118 G N 0.166 108.913 108.800 -0.087 0.000 2.556 118 G HA2 0.205 4.166 3.960 0.001 0.000 0.215 118 G HA3 0.205 4.166 3.960 0.001 0.000 0.215 118 G C 1.224 176.045 174.900 -0.131 0.000 1.258 118 G CA 1.636 46.665 45.100 -0.119 0.000 0.811 118 G HN 1.619 nan 8.290 nan 0.000 0.557 119 S N -0.372 115.282 115.700 -0.076 0.000 2.632 119 S HA 0.590 5.060 4.470 0.001 0.000 0.267 119 S C 1.116 175.760 174.600 0.072 0.000 1.193 119 S CA 0.408 58.575 58.200 -0.056 0.000 1.003 119 S CB 1.487 64.635 63.200 -0.086 0.000 1.073 119 S HN 0.888 nan 8.310 nan 0.000 0.553 120 A N -0.156 122.701 122.820 0.061 0.000 2.431 120 A HA 0.238 4.558 4.320 0.001 0.000 0.239 120 A C 1.971 179.512 177.584 -0.073 0.000 1.230 120 A CA 0.141 52.261 52.037 0.139 0.000 0.928 120 A CB -0.510 18.532 19.000 0.070 0.000 1.006 120 A HN 0.875 nan 8.150 nan 0.000 0.520 121 R N -0.478 119.963 120.500 -0.098 0.000 2.303 121 R HA -0.130 4.211 4.340 0.001 0.000 0.225 121 R C 0.390 176.648 176.300 -0.069 0.000 1.114 121 R CA 1.913 57.936 56.100 -0.128 0.000 1.007 121 R CB -0.714 29.483 30.300 -0.171 0.000 0.861 121 R HN 0.705 nan 8.270 nan 0.000 0.471 122 H N 0.226 119.204 119.070 -0.153 0.000 2.528 122 H HA 0.139 4.695 4.556 0.001 0.000 0.282 122 H C 1.308 176.311 175.328 -0.542 0.000 1.097 122 H CA 0.075 56.009 56.048 -0.191 0.000 1.121 122 H CB 0.897 30.660 29.762 0.003 0.000 1.590 122 H HN 0.412 nan 8.280 nan 0.000 0.553 123 S N 0.435 115.640 115.700 -0.825 0.000 2.469 123 S HA -0.123 4.348 4.470 0.001 0.000 0.238 123 S C 1.721 176.011 174.600 -0.516 0.000 0.998 123 S CA 0.623 58.012 58.200 -1.352 0.000 0.957 123 S CB -0.270 62.372 63.200 -0.929 0.000 0.764 123 S HN 0.432 nan 8.310 nan 0.000 0.514 124 L N 1.146 122.229 121.223 -0.234 0.000 2.622 124 L HA 0.089 4.430 4.340 0.001 0.000 0.233 124 L C 2.430 179.346 176.870 0.076 0.000 1.156 124 L CA 0.343 55.186 54.840 0.004 0.000 0.866 124 L CB -0.370 41.716 42.059 0.046 0.000 0.980 124 L HN 0.328 nan 8.230 nan 0.000 0.448 125 V N 0.025 119.918 119.914 -0.035 0.000 2.720 125 V HA -0.252 3.869 4.120 0.001 0.000 0.256 125 V C 2.153 178.288 176.094 0.070 0.000 1.082 125 V CA 1.451 63.761 62.300 0.016 0.000 1.101 125 V CB -0.002 31.836 31.823 0.025 0.000 0.693 125 V HN 0.378 nan 8.190 nan 0.000 0.479 126 L N -0.351 120.910 121.223 0.063 0.000 2.005 126 L HA -0.099 4.242 4.340 0.001 0.000 0.207 126 L C 2.289 179.177 176.870 0.030 0.000 1.072 126 L CA 2.079 56.965 54.840 0.077 0.000 0.744 126 L CB -0.615 41.496 42.059 0.086 0.000 0.895 126 L HN 0.314 nan 8.230 nan 0.000 0.433 127 D N -1.582 118.805 120.400 -0.021 0.000 2.333 127 D HA -0.080 4.561 4.640 0.001 0.000 0.208 127 D C 1.402 177.492 176.300 -0.349 0.000 0.984 127 D CA 0.987 54.872 54.000 -0.192 0.000 0.873 127 D CB 0.257 40.872 40.800 -0.308 0.000 0.935 127 D HN 0.342 nan 8.370 nan 0.000 0.521 128 Y N -0.307 119.981 120.300 -0.021 0.000 2.467 128 Y HA 0.414 4.965 4.550 0.001 0.000 0.250 128 Y C 1.532 177.407 175.900 -0.041 0.000 1.155 128 Y CA -0.130 57.950 58.100 -0.033 0.000 1.249 128 Y CB 0.811 39.236 38.460 -0.058 0.000 1.146 128 Y HN -0.055 nan 8.280 nan 0.000 0.524 129 A N -1.251 121.621 122.820 0.087 0.000 1.803 129 A HA 0.202 4.522 4.320 0.001 0.000 0.202 129 A C 1.284 179.025 177.584 0.263 0.000 1.802 129 A CA 0.125 52.208 52.037 0.077 0.000 1.096 129 A CB -0.521 18.410 19.000 -0.114 0.000 1.046 129 A HN 0.172 nan 8.150 nan 0.000 0.568 130 L N 0.356 121.720 121.223 0.233 0.000 2.072 130 L HA 0.136 4.477 4.340 0.001 0.000 0.205 130 L C 2.456 179.374 176.870 0.081 0.000 1.079 130 L CA 1.724 56.674 54.840 0.184 0.000 0.752 130 L CB -0.467 41.675 42.059 0.138 0.000 0.906 130 L HN 0.451 nan 8.230 nan 0.000 0.436 131 R N -0.037 120.494 120.500 0.051 0.000 2.082 131 R HA -0.153 4.187 4.340 0.001 0.000 0.234 131 R C -0.381 175.934 176.300 0.024 0.000 1.136 131 R CA 1.823 57.932 56.100 0.015 0.000 0.935 131 R CB -1.291 28.989 30.300 -0.033 0.000 0.842 131 R HN 0.193 nan 8.270 nan 0.000 0.430 132 P HA -0.180 nan 4.420 nan 0.000 0.216 132 P C 1.094 178.449 177.300 0.092 0.000 1.153 132 P CA 0.982 64.114 63.100 0.053 0.000 0.858 132 P CB -0.062 31.666 31.700 0.046 0.000 0.789 133 L N -0.848 120.426 121.223 0.085 0.000 1.970 133 L HA -0.161 4.180 4.340 0.001 0.000 0.212 133 L C 2.102 178.992 176.870 0.033 0.000 1.071 133 L CA 2.055 56.923 54.840 0.046 0.000 0.751 133 L CB -1.484 40.544 42.059 -0.051 0.000 0.889 133 L HN -0.109 nan 8.230 nan 0.000 0.432 134 L N -0.827 120.385 121.223 -0.017 0.000 2.083 134 L HA -0.146 4.195 4.340 0.001 0.000 0.209 134 L C 2.551 179.445 176.870 0.041 0.000 1.083 134 L CA 1.686 56.526 54.840 -0.000 0.000 0.752 134 L CB -1.560 40.500 42.059 0.002 0.000 0.899 134 L HN 0.356 nan 8.230 nan 0.000 0.433 135 S N -1.442 114.288 115.700 0.051 0.000 2.368 135 S HA -0.156 4.314 4.470 0.001 0.000 0.224 135 S C 0.970 175.605 174.600 0.059 0.000 1.029 135 S CA 0.350 58.576 58.200 0.045 0.000 0.988 135 S CB -0.364 62.861 63.200 0.040 0.000 0.838 135 S HN 0.366 nan 8.310 nan 0.000 0.462 139 A N 0.866 123.684 122.820 -0.004 0.000 2.322 139 A HA 0.506 4.827 4.320 0.001 0.000 0.269 139 A C 0.080 177.673 177.584 0.014 0.000 1.094 139 A CA -0.277 51.771 52.037 0.017 0.000 0.807 139 A CB 1.133 20.159 19.000 0.043 0.000 1.047 139 A HN 0.056 nan 8.150 nan 0.000 0.487 140 V N 3.702 123.626 119.914 0.018 0.000 2.318 140 V HA 0.475 4.596 4.120 0.001 0.000 0.271 140 V C -0.574 175.533 176.094 0.022 0.000 1.030 140 V CA -0.368 61.941 62.300 0.015 0.000 0.844 140 V CB 0.704 32.533 31.823 0.010 0.000 1.015 140 V HN 0.601 nan 8.190 nan 0.000 0.460 141 V N 8.043 127.970 119.914 0.021 0.000 2.385 141 V HA 0.288 4.409 4.120 0.001 0.000 0.269 141 V C 0.509 176.615 176.094 0.021 0.000 1.043 141 V CA -0.247 62.069 62.300 0.027 0.000 0.906 141 V CB 1.389 33.228 31.823 0.027 0.000 0.995 141 V HN 0.900 nan 8.190 nan 0.000 0.467 142 V N 4.373 124.302 119.914 0.024 0.000 2.788 142 V HA 0.124 4.245 4.120 0.001 0.000 0.307 142 V C -1.164 174.941 176.094 0.017 0.000 1.069 142 V CA -0.556 61.755 62.300 0.018 0.000 1.173 142 V CB 0.105 31.939 31.823 0.018 0.000 0.925 142 V HN 0.682 nan 8.190 nan 0.000 0.492 143 P HA -0.078 nan 4.420 nan 0.000 0.216 143 P C 0.716 178.027 177.300 0.018 0.000 1.150 143 P CA 1.389 64.495 63.100 0.010 0.000 0.843 143 P CB -0.206 31.499 31.700 0.007 0.000 0.787 144 T N 1.119 115.685 114.554 0.020 0.000 2.775 144 T HA 0.390 4.741 4.350 0.001 0.000 0.287 144 T C 0.758 175.484 174.700 0.043 0.000 0.909 144 T CA -0.236 61.881 62.100 0.028 0.000 1.081 144 T CB 0.152 69.029 68.868 0.015 0.000 0.891 144 T HN 0.009 nan 8.240 nan 0.000 0.544 145 G N 1.800 110.638 108.800 0.063 0.000 2.451 145 G HA2 0.538 4.499 3.960 0.001 0.000 0.303 145 G HA3 0.538 4.499 3.960 0.001 0.000 0.303 145 G C -0.753 174.229 174.900 0.136 0.000 1.166 145 G CA -0.533 44.622 45.100 0.092 0.000 0.884 145 G HN 0.591 nan 8.290 nan 0.000 0.514 146 V N 1.422 121.438 119.914 0.171 0.000 2.376 146 V HA 0.368 4.489 4.120 0.001 0.000 0.287 146 V C -1.152 175.154 176.094 0.353 0.000 1.015 146 V CA -0.600 61.848 62.300 0.248 0.000 0.834 146 V CB 1.038 32.960 31.823 0.164 0.000 1.001 146 V HN 0.605 nan 8.190 nan 0.000 0.428 147 F N 4.674 124.785 119.950 0.267 0.000 2.382 147 F HA 0.748 5.275 4.527 0.001 0.000 0.361 147 F C 0.514 176.368 175.800 0.091 0.000 1.109 147 F CA -0.759 57.334 58.000 0.154 0.000 1.031 147 F CB 1.078 40.129 39.000 0.085 0.000 1.234 147 F HN 0.540 nan 8.300 nan 0.000 0.445 148 A N 5.368 127.973 122.820 -0.358 0.000 2.415 148 A HA 0.630 4.951 4.320 0.001 0.000 0.309 148 A C 0.021 177.112 177.584 -0.823 0.000 1.356 148 A CA -0.101 51.621 52.037 -0.526 0.000 0.998 148 A CB -0.534 18.423 19.000 -0.072 0.000 1.145 148 A HN 0.988 nan 8.150 nan 0.000 0.545 149 A N 3.461 125.800 122.820 -0.801 0.000 2.650 149 A HA 0.453 4.774 4.320 0.001 0.000 0.320 149 A C 1.286 178.306 177.584 -0.941 0.000 1.466 149 A CA -0.015 51.656 52.037 -0.611 0.000 1.099 149 A CB -0.703 18.151 19.000 -0.243 0.000 1.136 149 A HN 0.820 nan 8.150 nan 0.000 0.532 150 T N 1.034 115.033 114.554 -0.925 0.000 2.837 150 T HA -0.234 4.117 4.350 0.001 0.000 0.266 150 T C 1.407 175.663 174.700 -0.741 0.000 1.077 150 T CA 2.408 63.884 62.100 -1.040 0.000 1.133 150 T CB -0.176 68.489 68.868 -0.337 0.000 0.830 150 T HN 0.838 nan 8.240 nan 0.000 0.512 151 E N 0.682 120.590 120.200 -0.486 0.000 2.190 151 E HA -0.031 4.320 4.350 0.001 0.000 0.191 151 E C 1.119 177.582 176.600 -0.228 0.000 0.978 151 E CA 0.556 56.802 56.400 -0.257 0.000 0.839 151 E CB 0.057 29.657 29.700 -0.166 0.000 0.787 151 E HN 0.437 nan 8.360 nan 0.000 0.473 152 D N 0.600 120.802 120.400 -0.330 0.000 2.323 152 D HA 0.028 4.669 4.640 0.001 0.000 0.239 152 D C -0.210 176.038 176.300 -0.087 0.000 1.129 152 D CA 0.306 54.193 54.000 -0.189 0.000 0.865 152 D CB -0.139 40.556 40.800 -0.175 0.000 0.913 152 D HN -0.035 nan 8.370 nan 0.000 0.517 153 F N 1.243 121.138 119.950 -0.092 0.000 2.406 153 F HA 0.417 4.945 4.527 0.001 0.000 0.327 153 F C 1.751 177.545 175.800 -0.009 0.000 1.153 153 F CA -0.562 57.405 58.000 -0.055 0.000 1.218 153 F CB 0.082 39.050 39.000 -0.054 0.000 1.215 153 F HN 0.064 nan 8.300 nan 0.000 0.570 154 G N 0.566 109.504 108.800 0.231 0.000 2.881 154 G HA2 0.405 4.366 3.960 0.001 0.000 0.681 154 G HA3 0.405 4.366 3.960 0.001 0.000 0.681 154 G C 0.117 175.077 174.900 0.100 0.000 1.567 154 G CA -0.108 45.066 45.100 0.124 0.000 1.013 154 G HN 1.928 nan 8.290 nan 0.000 0.580 155 G N 0.763 109.606 108.800 0.071 0.000 2.584 155 G HA2 0.130 4.090 3.960 0.001 0.000 0.229 155 G HA3 0.130 4.090 3.960 0.001 0.000 0.229 155 G C -0.771 174.167 174.900 0.063 0.000 1.320 155 G CA 0.625 45.760 45.100 0.057 0.000 0.891 155 G HN 1.204 nan 8.290 nan 0.000 0.573 156 P HA 0.073 nan 4.420 nan 0.000 0.214 156 P C 1.666 179.013 177.300 0.077 0.000 1.162 156 P CA 1.890 65.024 63.100 0.056 0.000 0.879 156 P CB -0.111 31.615 31.700 0.043 0.000 0.786 157 E N -0.657 119.591 120.200 0.079 0.000 2.160 157 E HA -0.119 4.232 4.350 0.001 0.000 0.195 157 E C 2.232 178.930 176.600 0.163 0.000 0.991 157 E CA 1.219 57.680 56.400 0.102 0.000 0.810 157 E CB -0.877 28.864 29.700 0.069 0.000 0.742 157 E HN 0.285 nan 8.360 nan 0.000 0.466 158 G N 1.274 110.170 108.800 0.161 0.000 2.422 158 G HA2 -0.197 3.764 3.960 0.001 0.000 0.218 158 G HA3 -0.197 3.764 3.960 0.001 0.000 0.218 158 G C 1.683 176.714 174.900 0.217 0.000 1.140 158 G CA 0.728 45.967 45.100 0.231 0.000 0.775 158 G HN 0.341 nan 8.290 nan 0.000 0.545 159 A N 0.606 123.510 122.820 0.140 0.000 1.873 159 A HA 0.037 4.358 4.320 0.001 0.000 0.215 159 A C 2.202 179.849 177.584 0.106 0.000 1.186 159 A CA 1.698 53.795 52.037 0.101 0.000 0.616 159 A CB -0.318 18.722 19.000 0.067 0.000 0.823 159 A HN 0.260 nan 8.150 nan 0.000 0.442 160 E N -1.015 119.260 120.200 0.124 0.000 2.110 160 E HA -0.181 4.169 4.350 0.001 0.000 0.193 160 E C 1.728 178.418 176.600 0.150 0.000 0.988 160 E CA 1.084 57.553 56.400 0.116 0.000 0.804 160 E CB -0.349 29.422 29.700 0.119 0.000 0.745 160 E HN 0.658 nan 8.360 nan 0.000 0.458 161 F N 2.506 122.504 119.950 0.079 0.000 2.186 161 F HA -0.130 4.398 4.527 0.001 0.000 0.299 161 F C 1.874 177.720 175.800 0.078 0.000 1.090 161 F CA 1.146 59.206 58.000 0.100 0.000 1.307 161 F CB -0.197 38.901 39.000 0.164 0.000 1.019 161 F HN -0.036 nan 8.300 nan 0.000 0.489 162 N N 0.574 119.258 118.700 -0.026 0.000 2.223 162 N HA -0.167 4.574 4.740 0.001 0.000 0.185 162 N C 1.774 177.185 175.510 -0.164 0.000 1.016 162 N CA 1.114 54.080 53.050 -0.141 0.000 0.863 162 N CB -0.256 38.218 38.487 -0.021 0.000 0.983 162 N HN 0.242 nan 8.380 nan 0.000 0.429 163 K N 1.241 121.586 120.400 -0.091 0.000 2.026 163 K HA -0.012 4.308 4.320 0.001 0.000 0.208 163 K C 2.037 178.573 176.600 -0.107 0.000 1.048 163 K CA 0.729 56.974 56.287 -0.070 0.000 0.929 163 K CB -0.210 32.276 32.500 -0.022 0.000 0.713 163 K HN 0.072 nan 8.250 nan 0.000 0.439 164 R N 0.562 120.979 120.500 -0.138 0.000 2.103 164 R HA -0.132 4.208 4.340 0.001 0.000 0.242 164 R C 2.040 178.223 176.300 -0.195 0.000 1.142 164 R CA 1.677 57.695 56.100 -0.138 0.000 0.960 164 R CB -0.337 29.893 30.300 -0.116 0.000 0.858 164 R HN 0.190 nan 8.270 nan 0.000 0.439 165 I N 0.342 120.708 120.570 -0.340 0.000 2.226 165 I HA -0.249 3.921 4.170 0.001 0.000 0.245 165 I C 2.530 178.564 176.117 -0.139 0.000 1.100 165 I CA 1.283 62.422 61.300 -0.270 0.000 1.374 165 I CB -0.447 37.351 38.000 -0.337 0.000 1.057 165 I HN 0.304 nan 8.210 nan 0.000 0.413 166 A N 0.742 123.491 122.820 -0.119 0.000 1.898 166 A HA -0.216 4.105 4.320 0.001 0.000 0.216 166 A C 2.470 180.024 177.584 -0.050 0.000 1.181 166 A CA 1.432 53.428 52.037 -0.070 0.000 0.620 166 A CB -0.604 18.362 19.000 -0.057 0.000 0.819 166 A HN 0.326 nan 8.150 nan 0.000 0.442 167 R N -0.261 120.209 120.500 -0.051 0.000 2.083 167 R HA -0.154 4.187 4.340 0.001 0.000 0.237 167 R C 2.312 178.598 176.300 -0.023 0.000 1.137 167 R CA 1.631 57.713 56.100 -0.030 0.000 0.951 167 R CB -0.440 29.845 30.300 -0.024 0.000 0.851 167 R HN 0.434 nan 8.270 nan 0.000 0.434 168 A N 0.719 123.521 122.820 -0.029 0.000 1.902 168 A HA -0.099 4.222 4.320 0.001 0.000 0.217 168 A C 2.379 179.956 177.584 -0.012 0.000 1.181 168 A CA 1.702 53.731 52.037 -0.014 0.000 0.623 168 A CB -0.812 18.181 19.000 -0.011 0.000 0.818 168 A HN 0.566 nan 8.150 nan 0.000 0.443 169 A N -0.337 122.469 122.820 -0.023 0.000 1.873 169 A HA 0.032 4.353 4.320 0.001 0.000 0.218 169 A C 2.502 180.080 177.584 -0.010 0.000 1.193 169 A CA 2.244 54.271 52.037 -0.017 0.000 0.629 169 A CB -1.618 17.366 19.000 -0.027 0.000 0.826 169 A HN 0.840 nan 8.150 nan 0.000 0.447 170 G N -0.767 108.025 108.800 -0.014 0.000 2.476 170 G HA2 -0.277 3.683 3.960 0.001 0.000 0.218 170 G HA3 -0.277 3.683 3.960 0.001 0.000 0.218 170 G C 1.434 176.331 174.900 -0.004 0.000 1.164 170 G CA 1.216 46.311 45.100 -0.009 0.000 0.768 170 G HN 0.668 nan 8.290 nan 0.000 0.560 171 E N -0.490 119.708 120.200 -0.003 0.000 2.038 171 E HA -0.148 4.203 4.350 0.001 0.000 0.195 171 E C 2.407 179.010 176.600 0.005 0.000 1.000 171 E CA 1.130 57.532 56.400 0.002 0.000 0.803 171 E CB -0.239 29.464 29.700 0.004 0.000 0.750 171 E HN 0.337 nan 8.360 nan 0.000 0.448 172 L N 0.686 121.913 121.223 0.007 0.000 2.046 172 L HA -0.133 4.208 4.340 0.001 0.000 0.208 172 L C 2.155 179.030 176.870 0.008 0.000 1.077 172 L CA 1.921 56.768 54.840 0.011 0.000 0.747 172 L CB -0.556 41.512 42.059 0.016 0.000 0.896 172 L HN 0.085 nan 8.230 nan 0.000 0.432 173 A N -1.192 121.631 122.820 0.005 0.000 1.873 173 A HA -0.263 4.058 4.320 0.001 0.000 0.218 173 A C 2.395 179.981 177.584 0.003 0.000 1.193 173 A CA 2.324 54.362 52.037 0.003 0.000 0.629 173 A CB -1.178 17.821 19.000 -0.000 0.000 0.826 173 A HN 0.540 nan 8.150 nan 0.000 0.447 174 S N -0.334 115.368 115.700 0.002 0.000 2.365 174 S HA -0.171 4.300 4.470 0.001 0.000 0.225 174 S C 1.773 176.375 174.600 0.004 0.000 1.039 174 S CA 1.706 59.907 58.200 0.002 0.000 1.033 174 S CB -0.453 62.748 63.200 0.002 0.000 0.887 174 S HN 0.362 nan 8.310 nan 0.000 0.447 175 L N 1.200 122.427 121.223 0.005 0.000 2.083 175 L HA 0.003 4.343 4.340 0.001 0.000 0.209 175 L C 2.079 178.953 176.870 0.007 0.000 1.083 175 L CA 1.342 56.186 54.840 0.007 0.000 0.752 175 L CB -0.804 41.261 42.059 0.010 0.000 0.899 175 L HN 0.320 nan 8.230 nan 0.000 0.433 176 I N -0.735 119.840 120.570 0.008 0.000 2.163 176 I HA -0.242 3.929 4.170 0.001 0.000 0.240 176 I C 2.286 178.406 176.117 0.005 0.000 1.081 176 I CA 1.480 62.785 61.300 0.008 0.000 1.353 176 I CB -0.339 37.666 38.000 0.009 0.000 1.054 176 I HN 0.208 nan 8.210 nan 0.000 0.407 177 V N -1.651 118.265 119.914 0.004 0.000 2.913 177 V HA -0.176 3.945 4.120 0.001 0.000 0.260 177 V C 2.059 178.154 176.094 0.002 0.000 1.098 177 V CA 1.682 63.983 62.300 0.002 0.000 1.121 177 V CB -0.810 31.014 31.823 0.001 0.000 0.714 177 V HN 0.519 nan 8.190 nan 0.000 0.487 178 E N 0.727 120.928 120.200 0.003 0.000 2.285 178 E HA -0.055 4.296 4.350 0.001 0.000 0.194 178 E C 0.774 177.376 176.600 0.002 0.000 0.997 178 E CA 0.067 56.468 56.400 0.002 0.000 0.845 178 E CB 0.121 29.822 29.700 0.002 0.000 0.782 178 E HN 0.815 nan 8.360 nan 0.000 0.491 179 E N 1.089 121.291 120.200 0.003 0.000 2.289 179 E HA 0.106 4.456 4.350 0.001 0.000 0.278 179 E C -0.720 175.881 176.600 0.002 0.000 1.032 179 E CA -0.301 56.100 56.400 0.003 0.000 0.854 179 E CB 1.659 31.362 29.700 0.004 0.000 1.046 179 E HN -0.031 nan 8.360 nan 0.000 0.409 180 S N 0.000 115.701 115.700 0.001 0.000 2.498 180 S HA 0.000 4.471 4.470 0.001 0.000 0.327 180 S CA 0.000 58.200 58.200 0.000 0.000 1.107 180 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 180 S HN 0.000 nan 8.310 nan 0.000 0.517