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 1rrp_1_B DATA FIRST_RESID 17 DATA SEQUENCE HFEPVVPLPD KIEVKTGEED EEEFFCNRAK LFRFDVESKE WKERGIGNVK DATA SEQUENCE ILRHKTSGKI RLLMRREQVL KICANHYISP DMKLTPNAGS DRSFVWHALD DATA SEQUENCE YADELPKPEQ LAIRFKTPEE AALFKCKFEE AQSI 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 17 H HA 0.000 nan 4.556 nan 0.000 0.296 17 H C 0.000 174.940 175.328 -0.646 0.000 0.993 17 H CA 0.000 55.754 56.048 -0.489 0.000 1.023 17 H CB 0.000 29.627 29.762 -0.226 0.000 1.292 18 F N 2.790 122.373 119.950 -0.612 0.000 2.493 18 F HA 0.311 4.841 4.527 0.005 0.000 0.329 18 F C 0.718 176.190 175.800 -0.546 0.000 1.126 18 F CA -0.754 57.013 58.000 -0.389 0.000 0.937 18 F CB 1.559 40.450 39.000 -0.182 0.000 1.146 18 F HN 0.352 nan 8.300 nan 0.000 0.442 19 E N 4.800 124.951 120.200 -0.083 0.000 2.414 19 E HA 0.080 4.432 4.350 0.004 0.000 0.263 19 E C -2.000 174.606 176.600 0.010 0.000 1.000 19 E CA -1.393 55.013 56.400 0.009 0.000 0.914 19 E CB 0.239 30.018 29.700 0.133 0.000 0.948 19 E HN 0.286 nan 8.360 nan 0.000 0.444 20 P HA -0.049 nan 4.420 nan 0.000 0.271 20 P C 0.615 177.923 177.300 0.013 0.000 1.216 20 P CA 0.010 63.114 63.100 0.006 0.000 0.776 20 P CB 1.031 32.737 31.700 0.009 0.000 0.881 21 V N 1.753 121.669 119.914 0.002 0.000 2.575 21 V HA 0.033 4.156 4.120 0.004 0.000 0.242 21 V C 1.170 177.265 176.094 0.001 0.000 1.045 21 V CA 0.573 62.873 62.300 0.001 0.000 1.065 21 V CB -0.660 31.156 31.823 -0.012 0.000 0.717 21 V HN 0.388 nan 8.190 nan 0.000 0.467 22 V N 3.903 123.817 119.914 -0.001 0.000 2.481 22 V HA 0.542 4.664 4.120 0.004 0.000 0.286 22 V C -2.057 174.040 176.094 0.005 0.000 1.042 22 V CA -2.029 60.271 62.300 0.000 0.000 0.928 22 V CB 1.113 32.934 31.823 -0.003 0.000 0.986 22 V HN 0.515 nan 8.190 nan 0.000 0.462 23 P HA 0.077 nan 4.420 nan 0.000 0.266 23 P C -0.292 177.013 177.300 0.008 0.000 1.195 23 P CA -0.401 62.705 63.100 0.009 0.000 0.768 23 P CB 0.579 32.284 31.700 0.008 0.000 0.838 24 L N 4.993 126.221 121.223 0.010 0.000 2.660 24 L HA 0.047 4.390 4.340 0.004 0.000 0.272 24 L C -1.685 175.190 176.870 0.008 0.000 1.194 24 L CA -0.654 54.192 54.840 0.009 0.000 0.945 24 L CB -0.676 41.390 42.059 0.011 0.000 1.212 24 L HN 0.349 nan 8.230 nan 0.000 0.490 25 P HA 0.181 nan 4.420 nan 0.000 0.281 25 P C -0.605 176.699 177.300 0.006 0.000 1.252 25 P CA -0.557 62.546 63.100 0.006 0.000 0.778 25 P CB 0.643 32.346 31.700 0.004 0.000 0.895 26 D N 2.124 122.528 120.400 0.007 0.000 2.419 26 D HA 0.029 4.671 4.640 0.004 0.000 0.236 26 D C 0.845 177.149 176.300 0.007 0.000 1.165 26 D CA 0.291 54.296 54.000 0.007 0.000 0.882 26 D CB 0.626 41.430 40.800 0.007 0.000 1.201 26 D HN 0.202 nan 8.370 nan 0.000 0.443 27 K N 0.358 120.763 120.400 0.007 0.000 2.213 27 K HA 0.221 4.543 4.320 0.004 0.000 0.243 27 K C -0.086 176.518 176.600 0.007 0.000 1.085 27 K CA -0.065 56.226 56.287 0.007 0.000 0.818 27 K CB 0.324 32.828 32.500 0.007 0.000 1.106 27 K HN 0.269 nan 8.250 nan 0.000 0.520 28 I N 0.044 120.618 120.570 0.007 0.000 2.827 28 I HA 0.008 4.180 4.170 0.004 0.000 0.298 28 I C -0.356 175.765 176.117 0.008 0.000 1.235 28 I CA -0.081 61.223 61.300 0.007 0.000 1.021 28 I CB 2.156 40.160 38.000 0.007 0.000 1.259 28 I HN 0.437 nan 8.210 nan 0.000 0.427 29 E N 4.888 125.093 120.200 0.009 0.000 2.323 29 E HA 0.111 4.463 4.350 0.004 0.000 0.313 29 E C -0.196 176.409 176.600 0.009 0.000 1.236 29 E CA -0.232 56.174 56.400 0.009 0.000 1.333 29 E CB 0.063 29.769 29.700 0.010 0.000 1.138 29 E HN 0.505 nan 8.360 nan 0.000 0.492 30 V N 1.633 121.552 119.914 0.007 0.000 3.009 30 V HA -0.225 3.897 4.120 0.004 0.000 0.267 30 V C 1.161 177.260 176.094 0.007 0.000 0.967 30 V CA 0.308 62.612 62.300 0.006 0.000 1.157 30 V CB -0.564 31.262 31.823 0.006 0.000 0.806 30 V HN 0.310 nan 8.190 nan 0.000 0.452 31 K N 3.664 124.068 120.400 0.008 0.000 1.986 31 K HA 0.104 4.427 4.320 0.004 0.000 0.216 31 K C 1.657 178.261 176.600 0.006 0.000 1.012 31 K CA 1.862 58.154 56.287 0.008 0.000 1.025 31 K CB -0.552 31.954 32.500 0.010 0.000 0.975 31 K HN 1.115 nan 8.250 nan 0.000 0.453 32 T N -4.113 110.444 114.554 0.005 0.000 5.268 32 T HA -0.076 4.276 4.350 0.004 0.000 0.266 32 T C 0.758 175.459 174.700 0.001 0.000 2.220 32 T CA 1.431 63.533 62.100 0.003 0.000 3.810 32 T CB -1.821 67.049 68.868 0.004 0.000 0.148 32 T HN 0.776 nan 8.240 nan 0.000 0.666 33 G N 1.520 110.321 108.800 0.002 0.000 2.249 33 G HA2 -0.376 3.586 3.960 0.004 0.000 0.273 33 G HA3 -0.376 3.586 3.960 0.004 0.000 0.273 33 G C 0.558 175.448 174.900 -0.017 0.000 0.995 33 G CA 1.766 46.865 45.100 -0.002 0.000 0.671 33 G HN 0.680 nan 8.290 nan 0.000 0.539 34 E N 1.087 121.280 120.200 -0.013 0.000 2.086 34 E HA 0.036 4.388 4.350 0.004 0.000 0.223 34 E C 1.782 178.362 176.600 -0.033 0.000 0.881 34 E CA 0.675 57.066 56.400 -0.016 0.000 1.137 34 E CB -0.595 29.105 29.700 -0.001 0.000 0.985 34 E HN 0.734 nan 8.360 nan 0.000 0.559 35 E N 1.150 121.338 120.200 -0.020 0.000 3.874 35 E HA -0.325 4.027 4.350 0.004 0.000 0.293 35 E C 0.088 176.651 176.600 -0.062 0.000 1.588 35 E CA 1.523 57.909 56.400 -0.023 0.000 2.405 35 E CB -1.071 28.622 29.700 -0.011 0.000 2.019 35 E HN 0.325 nan 8.360 nan 0.000 0.400 36 D N 0.798 121.165 120.400 -0.055 0.000 2.955 36 D HA -0.214 4.428 4.640 0.004 0.000 0.224 36 D C -0.139 176.049 176.300 -0.187 0.000 1.183 36 D CA 2.061 55.997 54.000 -0.106 0.000 0.765 36 D CB -0.768 39.916 40.800 -0.194 0.000 1.073 36 D HN 0.452 nan 8.370 nan 0.000 0.411 37 E N -1.130 119.023 120.200 -0.077 0.000 2.445 37 E HA 0.442 4.795 4.350 0.004 0.000 0.279 37 E C -0.666 175.952 176.600 0.031 0.000 1.018 37 E CA -0.986 55.403 56.400 -0.019 0.000 0.816 37 E CB 1.933 31.608 29.700 -0.043 0.000 1.356 37 E HN 0.186 nan 8.360 nan 0.000 0.462 38 E N 0.356 120.599 120.200 0.072 0.000 2.292 38 E HA 0.323 4.675 4.350 0.004 0.000 0.272 38 E C -1.074 175.595 176.600 0.115 0.000 0.881 38 E CA -0.828 55.615 56.400 0.071 0.000 0.754 38 E CB 1.692 31.424 29.700 0.053 0.000 1.201 38 E HN 0.319 nan 8.360 nan 0.000 0.425 39 E N 2.171 122.431 120.200 0.100 0.000 1.909 39 E HA -0.037 4.315 4.350 0.004 0.000 0.253 39 E C -0.311 176.408 176.600 0.198 0.000 1.268 39 E CA -0.097 56.392 56.400 0.149 0.000 0.999 39 E CB -0.154 29.610 29.700 0.107 0.000 1.072 39 E HN 0.455 nan 8.360 nan 0.000 0.428 40 F N 2.924 122.933 119.950 0.098 0.000 2.583 40 F HA 0.009 4.538 4.527 0.003 0.000 0.297 40 F C 0.095 176.018 175.800 0.205 0.000 1.131 40 F CA 0.599 58.661 58.000 0.105 0.000 1.467 40 F CB 0.121 39.164 39.000 0.072 0.000 1.097 40 F HN 0.349 nan 8.300 nan 0.000 0.586 41 F N -0.857 119.246 119.950 0.255 0.000 2.767 41 F HA 0.365 4.894 4.527 0.003 0.000 0.317 41 F C -1.807 174.092 175.800 0.165 0.000 1.119 41 F CA -1.816 56.298 58.000 0.190 0.000 0.971 41 F CB 0.342 39.463 39.000 0.201 0.000 1.251 41 F HN -0.225 nan 8.300 nan 0.000 0.450 42 C N 6.809 126.049 119.300 -0.100 0.000 3.080 42 C HA 0.650 5.112 4.460 0.004 0.000 0.388 42 C C -2.222 172.688 174.990 -0.132 0.000 1.079 42 C CA -0.350 58.722 59.018 0.090 0.000 1.289 42 C CB 0.023 27.813 27.740 0.084 0.000 1.702 42 C HN 0.940 nan 8.230 nan 0.000 0.516 43 N N 2.939 121.700 118.700 0.102 0.000 2.284 43 N HA 0.661 5.403 4.740 0.004 0.000 0.289 43 N C -0.771 174.898 175.510 0.265 0.000 1.179 43 N CA -0.415 52.694 53.050 0.099 0.000 0.774 43 N CB 2.324 40.848 38.487 0.061 0.000 1.548 43 N HN 0.920 nan 8.380 nan 0.000 0.473 44 R N 1.260 121.870 120.500 0.185 0.000 2.410 44 R HA 0.870 5.213 4.340 0.004 0.000 0.288 44 R C -0.674 175.744 176.300 0.196 0.000 1.051 44 R CA -0.428 55.766 56.100 0.157 0.000 1.021 44 R CB 1.003 31.354 30.300 0.084 0.000 1.032 44 R HN 0.504 nan 8.270 nan 0.000 0.481 45 A N 1.652 124.521 122.820 0.081 0.000 2.515 45 A HA 0.600 4.922 4.320 0.004 0.000 0.299 45 A C -1.492 176.017 177.584 -0.125 0.000 1.179 45 A CA -1.017 50.976 52.037 -0.073 0.000 0.656 45 A CB 1.293 20.040 19.000 -0.422 0.000 1.306 45 A HN 0.715 nan 8.150 nan 0.000 0.459 46 K N 0.107 120.396 120.400 -0.184 0.000 2.292 46 K HA 0.640 4.962 4.320 0.004 0.000 0.257 46 K C -1.765 174.726 176.600 -0.183 0.000 0.940 46 K CA -0.565 55.613 56.287 -0.182 0.000 0.811 46 K CB 1.463 33.880 32.500 -0.137 0.000 1.120 46 K HN 0.567 nan 8.250 nan 0.000 0.428 47 L N 4.672 125.722 121.223 -0.289 0.000 2.325 47 L HA 0.586 4.928 4.340 0.004 0.000 0.278 47 L C -1.662 174.975 176.870 -0.388 0.000 1.023 47 L CA -0.099 54.641 54.840 -0.167 0.000 0.811 47 L CB 0.803 42.825 42.059 -0.062 0.000 1.249 47 L HN 0.526 nan 8.230 nan 0.000 0.431 48 F N 4.004 123.894 119.950 -0.099 0.000 2.540 48 F HA 0.614 5.144 4.527 0.005 0.000 0.317 48 F C 0.011 175.929 175.800 0.196 0.000 1.104 48 F CA -0.695 57.286 58.000 -0.031 0.000 0.913 48 F CB 1.531 40.370 39.000 -0.268 0.000 1.170 48 F HN 0.325 nan 8.300 nan 0.000 0.450 49 R N 2.679 123.480 120.500 0.503 0.000 2.514 49 R HA 0.445 4.788 4.340 0.004 0.000 0.301 49 R C -1.232 175.334 176.300 0.443 0.000 0.962 49 R CA -0.655 55.719 56.100 0.457 0.000 0.882 49 R CB 1.453 31.862 30.300 0.182 0.000 1.143 49 R HN 0.677 nan 8.270 nan 0.000 0.452 50 F N 1.810 121.669 119.950 -0.152 0.000 2.403 50 F HA 0.033 4.563 4.527 0.004 0.000 0.320 50 F C 1.228 176.833 175.800 -0.324 0.000 1.176 50 F CA 0.405 57.947 58.000 -0.764 0.000 1.206 50 F CB 1.014 39.292 39.000 -1.203 0.000 1.235 50 F HN 0.663 nan 8.300 nan 0.000 0.565 51 D N 0.594 120.511 120.400 -0.805 0.000 2.490 51 D HA 0.012 4.654 4.640 0.004 0.000 0.244 51 D C 1.548 177.801 176.300 -0.077 0.000 0.979 51 D CA 1.692 55.485 54.000 -0.345 0.000 0.924 51 D CB 0.305 40.870 40.800 -0.392 0.000 1.075 51 D HN 0.427 nan 8.370 nan 0.000 0.488 52 V N 0.138 120.090 119.914 0.065 0.000 0.456 52 V HA -0.448 3.674 4.120 0.004 0.000 0.092 52 V C 1.936 178.053 176.094 0.038 0.000 2.503 52 V CA 2.416 64.847 62.300 0.218 0.000 3.694 52 V CB -1.522 30.379 31.823 0.131 0.000 0.970 52 V HN 0.363 nan 8.190 nan 0.000 1.019 53 E N 0.980 121.169 120.200 -0.018 0.000 2.233 53 E HA -0.214 4.139 4.350 0.004 0.000 0.199 53 E C 1.655 178.230 176.600 -0.042 0.000 1.004 53 E CA 2.408 58.789 56.400 -0.032 0.000 0.819 53 E CB -0.050 29.623 29.700 -0.045 0.000 0.738 53 E HN 1.027 nan 8.360 nan 0.000 0.478 54 S N -2.070 113.585 115.700 -0.074 0.000 3.385 54 S HA 0.351 4.823 4.470 0.004 0.000 0.176 54 S C 1.081 175.639 174.600 -0.069 0.000 0.851 54 S CA 0.079 58.233 58.200 -0.078 0.000 1.039 54 S CB 0.485 63.618 63.200 -0.110 0.000 1.241 54 S HN 0.113 nan 8.310 nan 0.000 0.859 55 K N 0.822 121.114 120.400 -0.179 0.000 1.999 55 K HA 0.042 4.365 4.320 0.004 0.000 0.135 55 K C -1.017 175.324 176.600 -0.431 0.000 1.975 55 K CA 0.198 56.406 56.287 -0.131 0.000 0.980 55 K CB -0.098 32.423 32.500 0.035 0.000 2.013 55 K HN 0.701 nan 8.250 nan 0.000 0.408 56 E N 0.118 120.046 120.200 -0.452 0.000 2.343 56 E HA 0.099 4.452 4.350 0.004 0.000 0.269 56 E C -0.915 175.328 176.600 -0.596 0.000 1.047 56 E CA -0.740 55.446 56.400 -0.356 0.000 0.874 56 E CB 0.639 30.245 29.700 -0.158 0.000 1.033 56 E HN 0.100 nan 8.360 nan 0.000 0.409 57 W N 1.811 122.898 121.300 -0.355 0.000 2.315 57 W HA 0.254 4.916 4.660 0.003 0.000 0.316 57 W C 0.169 176.653 176.519 -0.057 0.000 1.211 57 W CA -0.533 56.673 57.345 -0.231 0.000 1.201 57 W CB 1.294 30.721 29.460 -0.055 0.000 1.184 57 W HN 0.312 nan 8.180 nan 0.000 0.544 58 K N 2.432 123.043 120.400 0.352 0.000 2.259 58 K HA 0.175 4.497 4.320 0.004 0.000 0.252 58 K C -0.656 176.051 176.600 0.179 0.000 0.936 58 K CA -1.076 55.335 56.287 0.207 0.000 0.810 58 K CB 1.978 34.509 32.500 0.053 0.000 1.143 58 K HN 0.404 nan 8.250 nan 0.000 0.427 59 E N 2.137 122.329 120.200 -0.014 0.000 2.328 59 E HA -0.074 4.278 4.350 0.004 0.000 0.265 59 E C 0.555 177.010 176.600 -0.242 0.000 1.057 59 E CA 0.101 56.283 56.400 -0.363 0.000 0.916 59 E CB 0.562 30.086 29.700 -0.293 0.000 0.993 59 E HN 0.340 nan 8.360 nan 0.000 0.446 60 R N 3.131 123.456 120.500 -0.292 0.000 2.206 60 R HA 0.284 4.626 4.340 0.004 0.000 0.198 60 R C -0.088 176.123 176.300 -0.149 0.000 0.986 60 R CA 0.976 56.993 56.100 -0.139 0.000 1.029 60 R CB 0.793 31.062 30.300 -0.051 0.000 0.966 60 R HN 0.568 nan 8.270 nan 0.000 0.487 61 G N -0.743 107.919 108.800 -0.229 0.000 2.355 61 G HA2 0.377 4.339 3.960 0.004 0.000 0.296 61 G HA3 0.377 4.339 3.960 0.004 0.000 0.296 61 G C -2.081 172.710 174.900 -0.181 0.000 1.507 61 G CA -0.576 44.426 45.100 -0.164 0.000 0.823 61 G HN 0.054 nan 8.290 nan 0.000 0.569 62 I N 0.879 121.378 120.570 -0.119 0.000 2.478 62 I HA 0.860 5.032 4.170 0.004 0.000 0.287 62 I C 0.402 176.492 176.117 -0.046 0.000 1.042 62 I CA 0.843 62.087 61.300 -0.093 0.000 1.067 62 I CB 1.521 39.468 38.000 -0.089 0.000 1.233 62 I HN 1.660 nan 8.210 nan 0.000 0.431 63 G N 5.512 114.299 108.800 -0.023 0.000 2.452 63 G HA2 0.085 4.047 3.960 0.004 0.000 0.224 63 G HA3 0.085 4.047 3.960 0.004 0.000 0.224 63 G C -1.603 173.323 174.900 0.044 0.000 1.208 63 G CA -0.834 44.271 45.100 0.009 0.000 0.946 63 G HN 0.445 nan 8.290 nan 0.000 0.481 64 N N 1.349 120.088 118.700 0.064 0.000 2.437 64 N HA 0.451 5.194 4.740 0.004 0.000 0.259 64 N C 0.184 175.787 175.510 0.156 0.000 0.983 64 N CA -0.120 53.000 53.050 0.116 0.000 0.937 64 N CB 1.909 40.457 38.487 0.102 0.000 1.122 64 N HN 0.816 nan 8.380 nan 0.000 0.499 65 V N 0.224 120.279 119.914 0.235 0.000 2.455 65 V HA 0.421 4.543 4.120 0.004 0.000 0.273 65 V C 0.367 176.702 176.094 0.402 0.000 1.045 65 V CA -0.411 62.052 62.300 0.273 0.000 0.976 65 V CB 0.163 32.143 31.823 0.262 0.000 0.993 65 V HN 0.381 nan 8.190 nan 0.000 0.475 66 K N 4.721 125.300 120.400 0.299 0.000 2.238 66 K HA 0.759 5.082 4.320 0.004 0.000 0.239 66 K C -0.943 175.812 176.600 0.259 0.000 0.987 66 K CA -0.852 55.625 56.287 0.316 0.000 0.857 66 K CB 2.633 35.249 32.500 0.193 0.000 1.154 66 K HN 0.672 nan 8.250 nan 0.000 0.439 67 I N 3.677 124.406 120.570 0.267 0.000 2.521 67 I HA 0.230 4.402 4.170 0.004 0.000 0.277 67 I C -0.990 175.222 176.117 0.159 0.000 1.054 67 I CA -0.544 60.843 61.300 0.145 0.000 1.117 67 I CB 0.648 38.688 38.000 0.067 0.000 1.217 67 I HN 0.274 nan 8.210 nan 0.000 0.469 68 L N 6.009 127.292 121.223 0.100 0.000 2.295 68 L HA 0.621 4.963 4.340 0.004 0.000 0.285 68 L C 0.064 176.997 176.870 0.106 0.000 1.035 68 L CA -0.849 54.057 54.840 0.110 0.000 0.806 68 L CB 1.250 43.345 42.059 0.061 0.000 1.214 68 L HN 0.613 nan 8.230 nan 0.000 0.426 69 R N 0.876 121.473 120.500 0.163 0.000 2.338 69 R HA 0.400 4.742 4.340 0.004 0.000 0.317 69 R C -0.158 176.253 176.300 0.186 0.000 0.968 69 R CA -0.678 55.529 56.100 0.177 0.000 0.849 69 R CB 0.861 31.303 30.300 0.237 0.000 1.128 69 R HN 0.491 nan 8.270 nan 0.000 0.448 70 H N 2.833 121.966 119.070 0.106 0.000 2.972 70 H HA 0.024 4.582 4.556 0.004 0.000 0.343 70 H C 0.080 175.451 175.328 0.072 0.000 1.054 70 H CA 0.663 56.765 56.048 0.089 0.000 1.412 70 H CB 1.120 30.937 29.762 0.093 0.000 1.385 70 H HN 0.732 nan 8.280 nan 0.000 0.600 71 K N 2.008 122.680 120.400 0.454 0.000 2.057 71 K HA -0.069 4.253 4.320 0.004 0.000 0.206 71 K C 1.689 178.399 176.600 0.183 0.000 1.050 71 K CA 1.722 58.161 56.287 0.254 0.000 0.935 71 K CB 0.241 32.855 32.500 0.188 0.000 0.715 71 K HN 0.526 nan 8.250 nan 0.000 0.439 72 T N 0.451 115.103 114.554 0.162 0.000 3.139 72 T HA -0.110 4.242 4.350 0.004 0.000 0.226 72 T C 2.030 176.583 174.700 -0.245 0.000 1.010 72 T CA 1.223 63.246 62.100 -0.129 0.000 1.487 72 T CB -0.487 68.240 68.868 -0.235 0.000 1.204 72 T HN 0.319 nan 8.240 nan 0.000 0.437 73 S N 1.143 116.493 115.700 -0.584 0.000 2.400 73 S HA -0.080 4.392 4.470 0.004 0.000 0.234 73 S C 1.965 176.501 174.600 -0.106 0.000 1.049 73 S CA 1.836 59.841 58.200 -0.324 0.000 1.039 73 S CB -1.307 61.686 63.200 -0.345 0.000 0.856 73 S HN 1.302 nan 8.310 nan 0.000 0.465 74 G N 0.769 109.574 108.800 0.009 0.000 2.143 74 G HA2 -0.262 3.700 3.960 0.004 0.000 0.248 74 G HA3 -0.262 3.700 3.960 0.004 0.000 0.248 74 G C -0.110 174.852 174.900 0.104 0.000 0.991 74 G CA 0.330 45.482 45.100 0.086 0.000 0.689 74 G HN 0.658 nan 8.290 nan 0.000 0.522 75 K N 0.566 121.062 120.400 0.160 0.000 2.292 75 K HA 0.413 4.736 4.320 0.004 0.000 0.290 75 K C 0.803 177.572 176.600 0.283 0.000 1.083 75 K CA -0.356 56.033 56.287 0.171 0.000 0.918 75 K CB 0.705 33.279 32.500 0.124 0.000 1.089 75 K HN 0.371 nan 8.250 nan 0.000 0.473 76 I N 5.037 125.710 120.570 0.172 0.000 2.471 76 I HA 0.092 4.264 4.170 0.004 0.000 0.286 76 I C 0.733 176.943 176.117 0.156 0.000 1.079 76 I CA -0.114 61.245 61.300 0.098 0.000 1.398 76 I CB 0.279 38.229 38.000 -0.084 0.000 1.403 76 I HN 0.565 nan 8.210 nan 0.000 0.530 77 R N 6.151 126.682 120.500 0.052 0.000 2.930 77 R HA 0.810 5.152 4.340 0.004 0.000 0.257 77 R C -1.440 174.834 176.300 -0.044 0.000 1.107 77 R CA -1.041 55.022 56.100 -0.062 0.000 0.999 77 R CB 1.696 31.790 30.300 -0.343 0.000 1.209 77 R HN 0.568 nan 8.270 nan 0.000 0.486 78 L N 2.271 123.442 121.223 -0.087 0.000 2.353 78 L HA 0.451 4.793 4.340 0.004 0.000 0.270 78 L C -1.609 175.183 176.870 -0.129 0.000 1.003 78 L CA -1.154 53.656 54.840 -0.051 0.000 0.862 78 L CB 1.456 43.530 42.059 0.025 0.000 1.221 78 L HN 0.604 nan 8.230 nan 0.000 0.430 79 L N 5.633 126.839 121.223 -0.029 0.000 2.287 79 L HA 0.584 4.926 4.340 0.004 0.000 0.287 79 L C -0.530 176.364 176.870 0.040 0.000 1.022 79 L CA 0.095 54.923 54.840 -0.020 0.000 0.814 79 L CB 1.491 43.543 42.059 -0.012 0.000 1.217 79 L HN 0.745 nan 8.230 nan 0.000 0.420 80 M N 5.421 125.042 119.600 0.035 0.000 2.528 80 M HA 0.599 5.081 4.480 0.004 0.000 0.321 80 M C -1.059 175.261 176.300 0.032 0.000 1.153 80 M CA -0.531 54.804 55.300 0.058 0.000 0.951 80 M CB 1.628 34.272 32.600 0.074 0.000 1.705 80 M HN 0.710 nan 8.290 nan 0.000 0.451 81 R N 2.202 122.721 120.500 0.031 0.000 2.808 81 R HA 0.621 4.963 4.340 0.004 0.000 0.272 81 R C -1.432 174.870 176.300 0.004 0.000 0.995 81 R CA -0.773 55.335 56.100 0.013 0.000 0.917 81 R CB 2.139 32.448 30.300 0.016 0.000 1.217 81 R HN 0.789 nan 8.270 nan 0.000 0.471 82 R N 1.493 121.988 120.500 -0.008 0.000 2.368 82 R HA 0.168 4.511 4.340 0.004 0.000 0.302 82 R C -0.209 176.084 176.300 -0.012 0.000 1.002 82 R CA -0.680 55.410 56.100 -0.018 0.000 0.929 82 R CB 1.429 31.712 30.300 -0.029 0.000 1.073 82 R HN 0.660 nan 8.270 nan 0.000 0.464 83 E N 2.655 122.848 120.200 -0.012 0.000 2.416 83 E HA -0.072 4.280 4.350 0.004 0.000 0.254 83 E C -0.119 176.474 176.600 -0.011 0.000 1.241 83 E CA -0.477 55.918 56.400 -0.008 0.000 0.969 83 E CB 0.512 30.208 29.700 -0.006 0.000 0.999 83 E HN 0.608 nan 8.360 nan 0.000 0.481 84 Q N -1.771 118.024 119.800 -0.008 0.000 2.171 84 Q HA -0.309 4.033 4.340 0.004 0.000 0.177 84 Q C 1.470 177.464 176.000 -0.009 0.000 2.915 84 Q CA 1.970 57.768 55.803 -0.009 0.000 0.195 84 Q CB -1.634 27.096 28.738 -0.012 0.000 0.201 84 Q HN 0.530 nan 8.270 nan 0.000 0.378 85 V N 1.000 120.907 119.914 -0.012 0.000 2.992 85 V HA 0.175 4.297 4.120 0.004 0.000 0.250 85 V C 0.487 176.574 176.094 -0.011 0.000 1.090 85 V CA 1.302 63.594 62.300 -0.013 0.000 1.101 85 V CB -0.072 31.741 31.823 -0.017 0.000 0.743 85 V HN 0.369 nan 8.190 nan 0.000 0.468 86 L N 1.658 122.875 121.223 -0.011 0.000 3.177 86 L HA -0.142 4.200 4.340 0.004 0.000 0.640 86 L C -0.572 176.292 176.870 -0.011 0.000 1.018 86 L CA 0.616 55.452 54.840 -0.008 0.000 1.288 86 L CB -1.087 40.969 42.059 -0.004 0.000 1.594 86 L HN 0.335 nan 8.230 nan 0.000 0.796 87 K N 3.280 123.672 120.400 -0.014 0.000 2.525 87 K HA 0.602 4.925 4.320 0.004 0.000 0.254 87 K C -0.193 176.397 176.600 -0.017 0.000 0.934 87 K CA -0.935 55.340 56.287 -0.019 0.000 0.802 87 K CB 2.424 34.909 32.500 -0.024 0.000 1.295 87 K HN 0.251 nan 8.250 nan 0.000 0.433 88 I N 1.234 121.792 120.570 -0.020 0.000 2.813 88 I HA -0.083 4.089 4.170 0.004 0.000 0.287 88 I C 1.265 177.374 176.117 -0.013 0.000 1.196 88 I CA -0.007 61.284 61.300 -0.015 0.000 1.421 88 I CB 0.175 38.161 38.000 -0.023 0.000 1.365 88 I HN 0.796 nan 8.210 nan 0.000 0.591 89 C N 2.560 121.861 119.300 0.003 0.000 3.692 89 C HA 0.823 5.286 4.460 0.004 0.000 0.277 89 C C -0.010 175.009 174.990 0.048 0.000 2.095 89 C CA -0.182 58.843 59.018 0.011 0.000 1.666 89 C CB -1.068 26.669 27.740 -0.006 0.000 3.354 89 C HN 0.966 nan 8.230 nan 0.000 0.474 90 A N 0.662 123.509 122.820 0.045 0.000 2.580 90 A HA 0.702 5.025 4.320 0.004 0.000 0.301 90 A C -0.517 177.048 177.584 -0.033 0.000 1.054 90 A CA 0.238 52.307 52.037 0.054 0.000 0.751 90 A CB 0.227 19.281 19.000 0.090 0.000 1.275 90 A HN 0.338 nan 8.150 nan 0.000 0.403 91 N N -0.745 117.910 118.700 -0.074 0.000 1.885 91 N HA 0.070 4.812 4.740 0.004 0.000 0.229 91 N C 0.005 175.445 175.510 -0.117 0.000 1.411 91 N CA 0.099 53.106 53.050 -0.071 0.000 0.790 91 N CB 0.247 38.771 38.487 0.061 0.000 1.064 91 N HN 0.963 nan 8.380 nan 0.000 0.492 92 H N -0.774 118.351 119.070 0.090 0.000 2.895 92 H HA 0.057 4.615 4.556 0.004 0.000 0.371 92 H C -0.926 174.396 175.328 -0.010 0.000 1.219 92 H CA 0.254 56.346 56.048 0.073 0.000 1.431 92 H CB 0.044 29.912 29.762 0.176 0.000 1.414 92 H HN 0.007 nan 8.280 nan 0.000 0.617 93 Y N 0.347 120.796 120.300 0.248 0.000 2.313 93 Y HA 0.228 4.781 4.550 0.004 0.000 0.332 93 Y C 0.563 176.564 175.900 0.168 0.000 1.071 93 Y CA -0.636 57.548 58.100 0.141 0.000 1.169 93 Y CB 0.647 39.145 38.460 0.065 0.000 1.192 93 Y HN 0.488 nan 8.280 nan 0.000 0.487 94 I N 2.703 123.408 120.570 0.225 0.000 2.618 94 I HA 0.032 4.204 4.170 0.004 0.000 0.284 94 I C 0.491 176.597 176.117 -0.019 0.000 1.146 94 I CA 0.530 61.854 61.300 0.039 0.000 1.425 94 I CB 0.546 38.360 38.000 -0.311 0.000 1.383 94 I HN 0.528 nan 8.210 nan 0.000 0.562 95 S N 6.568 122.250 115.700 -0.030 0.000 2.638 95 S HA 0.533 5.005 4.470 0.004 0.000 0.302 95 S C -2.123 172.425 174.600 -0.087 0.000 1.096 95 S CA -1.568 56.608 58.200 -0.040 0.000 0.953 95 S CB 1.874 65.084 63.200 0.016 0.000 1.107 95 S HN 0.297 nan 8.310 nan 0.000 0.503 96 P HA 0.134 nan 4.420 nan 0.000 0.241 96 P C -0.092 177.191 177.300 -0.028 0.000 1.191 96 P CA 0.540 63.595 63.100 -0.075 0.000 0.771 96 P CB 0.105 31.766 31.700 -0.066 0.000 0.929 97 D N -1.094 119.306 120.400 0.001 0.000 2.213 97 D HA 0.017 4.659 4.640 0.004 0.000 0.205 97 D C 0.897 177.242 176.300 0.075 0.000 0.961 97 D CA 0.676 54.697 54.000 0.035 0.000 0.853 97 D CB -0.498 40.327 40.800 0.042 0.000 0.967 97 D HN 0.210 nan 8.370 nan 0.000 0.496 98 M N 0.886 120.542 119.600 0.093 0.000 2.246 98 M HA 0.087 4.569 4.480 0.004 0.000 0.350 98 M C 0.319 176.733 176.300 0.191 0.000 1.406 98 M CA 0.455 55.872 55.300 0.195 0.000 1.089 98 M CB 0.604 33.368 32.600 0.274 0.000 1.782 98 M HN -0.289 nan 8.290 nan 0.000 0.457 99 K N 4.733 125.268 120.400 0.224 0.000 2.535 99 K HA 0.392 4.715 4.320 0.004 0.000 0.253 99 K C -1.142 175.581 176.600 0.205 0.000 0.953 99 K CA -0.449 55.943 56.287 0.174 0.000 0.863 99 K CB 0.997 33.569 32.500 0.120 0.000 1.111 99 K HN 0.757 nan 8.250 nan 0.000 0.431 100 L N 5.574 126.878 121.223 0.136 0.000 2.505 100 L HA 0.072 4.414 4.340 0.004 0.000 0.279 100 L C 0.332 177.258 176.870 0.092 0.000 1.211 100 L CA -0.074 54.793 54.840 0.045 0.000 1.059 100 L CB -0.415 41.438 42.059 -0.344 0.000 1.340 100 L HN 0.724 nan 8.230 nan 0.000 0.447 101 T N 0.553 115.232 114.554 0.209 0.000 2.904 101 T HA 0.303 4.655 4.350 0.004 0.000 0.290 101 T C -1.980 172.907 174.700 0.312 0.000 1.018 101 T CA -1.668 60.555 62.100 0.206 0.000 1.075 101 T CB 1.554 70.525 68.868 0.171 0.000 0.986 101 T HN 0.163 nan 8.240 nan 0.000 0.523 102 P HA 0.061 nan 4.420 nan 0.000 0.212 102 P C -0.136 177.255 177.300 0.152 0.000 1.180 102 P CA 0.680 63.954 63.100 0.290 0.000 0.770 102 P CB 0.038 31.846 31.700 0.181 0.000 0.568 103 N N -3.244 115.495 118.700 0.066 0.000 6.334 103 N HA 0.243 4.986 4.740 0.004 0.000 0.126 103 N C -0.921 174.578 175.510 -0.020 0.000 1.087 103 N CA 0.738 53.795 53.050 0.012 0.000 1.116 103 N CB -1.201 37.247 38.487 -0.065 0.000 1.481 103 N HN 0.447 nan 8.380 nan 0.000 1.167 104 A N 2.301 125.126 122.820 0.008 0.000 2.832 104 A HA 0.164 4.486 4.320 0.004 0.000 0.280 104 A C 2.060 179.639 177.584 -0.008 0.000 1.464 104 A CA 2.073 54.109 52.037 -0.001 0.000 0.804 104 A CB -2.214 16.774 19.000 -0.019 0.000 1.020 104 A HN 2.559 nan 8.150 nan 0.000 0.563 105 G N -1.952 106.852 108.800 0.006 0.000 2.189 105 G HA2 -0.121 3.841 3.960 0.004 0.000 0.267 105 G HA3 -0.121 3.841 3.960 0.004 0.000 0.267 105 G C 0.715 175.607 174.900 -0.015 0.000 0.975 105 G CA 1.264 46.369 45.100 0.008 0.000 0.644 105 G HN 2.312 nan 8.290 nan 0.000 0.537 106 S N 1.896 117.565 115.700 -0.050 0.000 2.858 106 S HA 0.292 4.764 4.470 0.004 0.000 0.328 106 S C 1.451 175.979 174.600 -0.121 0.000 1.149 106 S CA 0.614 58.756 58.200 -0.097 0.000 1.421 106 S CB -0.228 62.879 63.200 -0.154 0.000 1.461 106 S HN 0.532 nan 8.310 nan 0.000 0.587 107 D N 3.691 124.051 120.400 -0.066 0.000 2.355 107 D HA -0.041 4.601 4.640 0.004 0.000 0.253 107 D C 0.921 177.163 176.300 -0.097 0.000 1.187 107 D CA 0.207 54.182 54.000 -0.042 0.000 0.900 107 D CB -0.120 40.692 40.800 0.020 0.000 0.915 107 D HN 0.583 nan 8.370 nan 0.000 0.516 108 R N -0.619 119.768 120.500 -0.189 0.000 2.531 108 R HA 0.210 4.552 4.340 0.004 0.000 0.316 108 R C -0.230 175.886 176.300 -0.308 0.000 0.955 108 R CA -0.031 55.982 56.100 -0.145 0.000 1.120 108 R CB 0.827 31.087 30.300 -0.067 0.000 1.361 108 R HN 0.217 nan 8.270 nan 0.000 0.534 109 S N -0.460 114.881 115.700 -0.599 0.000 2.550 109 S HA 0.682 5.154 4.470 0.004 0.000 0.270 109 S C -0.933 173.171 174.600 -0.827 0.000 1.145 109 S CA -0.938 56.839 58.200 -0.706 0.000 0.852 109 S CB 1.471 64.400 63.200 -0.452 0.000 1.119 109 S HN 0.031 nan 8.310 nan 0.000 0.465 110 F N 0.051 120.007 119.950 0.011 0.000 2.640 110 F HA 0.859 5.388 4.527 0.004 0.000 0.324 110 F C -0.267 175.650 175.800 0.195 0.000 1.077 110 F CA -1.219 56.840 58.000 0.098 0.000 0.965 110 F CB 1.735 40.817 39.000 0.137 0.000 1.351 110 F HN 0.632 nan 8.300 nan 0.000 0.487 111 V N 1.760 121.955 119.914 0.468 0.000 2.709 111 V HA 0.839 4.962 4.120 0.004 0.000 0.308 111 V C -2.158 174.255 176.094 0.532 0.000 1.062 111 V CA -0.684 61.861 62.300 0.408 0.000 0.901 111 V CB 1.780 33.743 31.823 0.233 0.000 1.003 111 V HN 0.900 nan 8.190 nan 0.000 0.425 112 W N 4.711 126.110 121.300 0.165 0.000 3.137 112 W HA 0.741 5.403 4.660 0.003 0.000 0.324 112 W C -1.643 174.982 176.519 0.176 0.000 1.253 112 W CA -0.884 56.549 57.345 0.147 0.000 1.183 112 W CB 0.757 30.278 29.460 0.101 0.000 1.424 112 W HN 0.891 nan 8.180 nan 0.000 0.566 113 H N 1.891 120.967 119.070 0.009 0.000 2.472 113 H HA 0.809 5.368 4.556 0.004 0.000 0.335 113 H C -1.055 174.212 175.328 -0.101 0.000 1.136 113 H CA -0.044 55.931 56.048 -0.122 0.000 1.264 113 H CB 1.607 31.352 29.762 -0.029 0.000 1.486 113 H HN 0.917 nan 8.280 nan 0.000 0.517 114 A N 4.943 127.299 122.820 -0.772 0.000 2.566 114 A HA 0.289 4.611 4.320 0.004 0.000 0.297 114 A C -1.369 175.944 177.584 -0.452 0.000 1.059 114 A CA -0.820 50.822 52.037 -0.658 0.000 0.691 114 A CB 1.228 19.747 19.000 -0.803 0.000 1.282 114 A HN 0.744 nan 8.150 nan 0.000 0.401 115 L N 2.674 123.745 121.223 -0.254 0.000 2.437 115 L HA 0.196 4.538 4.340 0.004 0.000 0.243 115 L C 0.122 177.056 176.870 0.107 0.000 1.346 115 L CA 0.238 55.059 54.840 -0.032 0.000 1.233 115 L CB -1.393 40.672 42.059 0.011 0.000 1.436 115 L HN 0.955 nan 8.230 nan 0.000 0.416 116 D N 0.655 121.143 120.400 0.147 0.000 2.390 116 D HA -0.157 4.485 4.640 0.004 0.000 0.236 116 D C -0.120 176.363 176.300 0.305 0.000 1.189 116 D CA 0.597 54.779 54.000 0.304 0.000 0.887 116 D CB 0.593 41.585 40.800 0.320 0.000 1.198 116 D HN 0.393 nan 8.370 nan 0.000 0.444 117 Y N 1.596 121.964 120.300 0.114 0.000 2.738 117 Y HA 0.432 4.985 4.550 0.004 0.000 0.249 117 Y C 1.253 177.180 175.900 0.046 0.000 1.157 117 Y CA 0.031 58.172 58.100 0.069 0.000 1.189 117 Y CB -0.111 38.385 38.460 0.059 0.000 1.262 117 Y HN 0.484 nan 8.280 nan 0.000 0.554 118 A N -0.223 122.631 122.820 0.057 0.000 1.997 118 A HA -0.207 4.115 4.320 0.004 0.000 0.221 118 A C 1.679 179.195 177.584 -0.113 0.000 1.172 118 A CA 2.358 54.382 52.037 -0.021 0.000 0.645 118 A CB -0.274 18.741 19.000 0.025 0.000 0.813 118 A HN 0.487 nan 8.150 nan 0.000 0.454 119 D N -1.296 119.019 120.400 -0.141 0.000 2.340 119 D HA 0.163 4.805 4.640 0.004 0.000 0.217 119 D C -0.085 176.032 176.300 -0.304 0.000 1.081 119 D CA 0.305 54.209 54.000 -0.162 0.000 0.842 119 D CB 0.065 40.817 40.800 -0.081 0.000 0.934 119 D HN 0.581 nan 8.370 nan 0.000 0.511 120 E N -0.170 119.630 120.200 -0.666 0.000 2.694 120 E HA -0.178 4.174 4.350 0.004 0.000 0.272 120 E C -0.851 175.318 176.600 -0.719 0.000 1.040 120 E CA 0.302 55.999 56.400 -1.171 0.000 0.809 120 E CB -1.078 28.323 29.700 -0.498 0.000 1.389 120 E HN 0.326 nan 8.360 nan 0.000 0.413 121 L N -0.181 120.829 121.223 -0.355 0.000 2.543 121 L HA 0.443 4.786 4.340 0.004 0.000 0.265 121 L C -2.455 174.611 176.870 0.326 0.000 0.945 121 L CA -2.117 52.818 54.840 0.159 0.000 0.869 121 L CB 1.845 43.936 42.059 0.053 0.000 1.294 121 L HN -0.204 nan 8.230 nan 0.000 0.405 122 P HA 0.168 nan 4.420 nan 0.000 0.271 122 P C -1.363 176.041 177.300 0.173 0.000 1.233 122 P CA -0.102 63.170 63.100 0.288 0.000 0.764 122 P CB 0.680 32.475 31.700 0.158 0.000 0.825 123 K N 5.061 125.556 120.400 0.158 0.000 2.507 123 K HA 0.359 4.681 4.320 0.004 0.000 0.251 123 K C -2.575 174.099 176.600 0.124 0.000 0.943 123 K CA -2.167 54.190 56.287 0.117 0.000 0.794 123 K CB 2.811 35.369 32.500 0.095 0.000 1.188 123 K HN 0.274 nan 8.250 nan 0.000 0.428 124 P HA 0.107 nan 4.420 nan 0.000 0.247 124 P C -1.085 176.378 177.300 0.272 0.000 1.756 124 P CA -0.156 63.108 63.100 0.273 0.000 1.117 124 P CB 0.188 32.068 31.700 0.300 0.000 1.869 125 E N 1.555 121.860 120.200 0.174 0.000 2.277 125 E HA 0.249 4.601 4.350 0.004 0.000 0.274 125 E C -0.009 176.670 176.600 0.132 0.000 1.022 125 E CA -0.578 55.892 56.400 0.116 0.000 0.853 125 E CB 0.986 30.730 29.700 0.075 0.000 1.086 125 E HN 0.364 nan 8.360 nan 0.000 0.397 126 Q N 2.030 121.870 119.800 0.068 0.000 2.257 126 Q HA 0.425 4.767 4.340 0.004 0.000 0.255 126 Q C -0.646 175.416 176.000 0.103 0.000 0.920 126 Q CA -0.264 55.562 55.803 0.038 0.000 0.927 126 Q CB 1.133 29.832 28.738 -0.065 0.000 1.229 126 Q HN 0.328 nan 8.270 nan 0.000 0.433 127 L N 0.877 121.992 121.223 -0.180 0.000 2.286 127 L HA 0.944 5.286 4.340 0.004 0.000 0.265 127 L C -0.613 176.109 176.870 -0.246 0.000 1.012 127 L CA -1.140 53.515 54.840 -0.308 0.000 0.818 127 L CB 1.783 43.155 42.059 -1.145 0.000 1.337 127 L HN 0.627 nan 8.230 nan 0.000 0.438 128 A N 1.489 124.165 122.820 -0.240 0.000 2.488 128 A HA 0.776 5.099 4.320 0.004 0.000 0.298 128 A C -1.690 175.919 177.584 0.041 0.000 1.044 128 A CA -0.303 51.596 52.037 -0.230 0.000 0.693 128 A CB 1.723 20.163 19.000 -0.934 0.000 1.272 128 A HN 0.497 nan 8.150 nan 0.000 0.402 129 I N 1.195 121.820 120.570 0.093 0.000 2.498 129 I HA 0.641 4.813 4.170 0.004 0.000 0.290 129 I C -0.268 175.605 176.117 -0.406 0.000 1.032 129 I CA -0.360 60.882 61.300 -0.096 0.000 1.073 129 I CB 1.571 39.466 38.000 -0.176 0.000 1.251 129 I HN 0.720 nan 8.210 nan 0.000 0.426 130 R N 6.201 126.441 120.500 -0.433 0.000 2.599 130 R HA 0.586 4.928 4.340 0.004 0.000 0.295 130 R C -1.872 174.081 176.300 -0.578 0.000 0.963 130 R CA -0.504 55.320 56.100 -0.460 0.000 0.883 130 R CB 1.150 31.303 30.300 -0.245 0.000 1.171 130 R HN 0.466 nan 8.270 nan 0.000 0.450 131 F N 2.386 122.259 119.950 -0.129 0.000 2.492 131 F HA 0.296 4.825 4.527 0.003 0.000 0.327 131 F C 1.401 177.172 175.800 -0.047 0.000 1.079 131 F CA -0.894 57.066 58.000 -0.067 0.000 0.967 131 F CB 1.561 40.536 39.000 -0.042 0.000 1.169 131 F HN 0.529 nan 8.300 nan 0.000 0.472 132 K N 0.701 121.217 120.400 0.194 0.000 2.044 132 K HA -0.136 4.187 4.320 0.004 0.000 0.210 132 K C 0.589 177.240 176.600 0.085 0.000 1.049 132 K CA 2.015 58.363 56.287 0.102 0.000 0.927 132 K CB -0.283 32.272 32.500 0.091 0.000 0.713 132 K HN 0.824 nan 8.250 nan 0.000 0.443 133 T N -4.273 110.346 114.554 0.108 0.000 2.888 133 T HA 0.422 4.774 4.350 0.004 0.000 0.288 133 T C -2.234 172.511 174.700 0.075 0.000 1.063 133 T CA -1.681 60.459 62.100 0.068 0.000 1.010 133 T CB 1.997 70.892 68.868 0.045 0.000 1.214 133 T HN -0.102 nan 8.240 nan 0.000 0.533 134 P HA 0.089 nan 4.420 nan 0.000 0.219 134 P C 0.956 178.293 177.300 0.061 0.000 1.154 134 P CA 0.892 64.026 63.100 0.057 0.000 0.826 134 P CB 0.196 31.924 31.700 0.045 0.000 0.795 135 E N 0.990 121.215 120.200 0.041 0.000 2.097 135 E HA -0.206 4.146 4.350 0.004 0.000 0.196 135 E C 2.079 178.688 176.600 0.014 0.000 1.000 135 E CA 1.529 57.949 56.400 0.033 0.000 0.804 135 E CB -0.812 28.900 29.700 0.019 0.000 0.740 135 E HN 0.452 nan 8.360 nan 0.000 0.454 136 E N -0.014 120.169 120.200 -0.028 0.000 2.077 136 E HA -0.152 4.200 4.350 0.004 0.000 0.193 136 E C 2.031 178.409 176.600 -0.370 0.000 0.989 136 E CA 0.939 57.243 56.400 -0.160 0.000 0.800 136 E CB -0.158 29.458 29.700 -0.141 0.000 0.746 136 E HN 0.295 nan 8.360 nan 0.000 0.452 137 A N 1.610 124.325 122.820 -0.175 0.000 1.855 137 A HA -0.098 4.224 4.320 0.004 0.000 0.215 137 A C 2.440 180.238 177.584 0.356 0.000 1.191 137 A CA 1.634 53.733 52.037 0.104 0.000 0.613 137 A CB -0.820 18.325 19.000 0.243 0.000 0.829 137 A HN 0.289 nan 8.150 nan 0.000 0.442 138 A N -0.365 122.604 122.820 0.248 0.000 1.892 138 A HA -0.156 4.166 4.320 0.004 0.000 0.218 138 A C 2.172 179.848 177.584 0.152 0.000 1.188 138 A CA 2.019 54.178 52.037 0.203 0.000 0.631 138 A CB -0.760 18.319 19.000 0.130 0.000 0.822 138 A HN 0.814 nan 8.150 nan 0.000 0.447 139 L N -1.653 119.661 121.223 0.152 0.000 2.046 139 L HA -0.090 4.252 4.340 0.004 0.000 0.208 139 L C 2.197 179.262 176.870 0.327 0.000 1.077 139 L CA 2.345 57.319 54.840 0.224 0.000 0.747 139 L CB -0.849 41.341 42.059 0.218 0.000 0.896 139 L HN 0.422 nan 8.230 nan 0.000 0.432 140 F N 0.641 120.657 119.950 0.110 0.000 2.095 140 F HA -0.244 4.286 4.527 0.004 0.000 0.298 140 F C 2.557 178.188 175.800 -0.282 0.000 1.104 140 F CA 2.320 60.093 58.000 -0.380 0.000 1.232 140 F CB -0.393 38.378 39.000 -0.383 0.000 0.987 140 F HN 0.169 nan 8.300 nan 0.000 0.475 141 K N -0.065 120.273 120.400 -0.105 0.000 1.987 141 K HA -0.283 4.039 4.320 0.004 0.000 0.216 141 K C 2.450 178.918 176.600 -0.220 0.000 1.051 141 K CA 1.993 58.085 56.287 -0.325 0.000 0.942 141 K CB -1.147 31.209 32.500 -0.241 0.000 0.722 141 K HN 0.498 nan 8.250 nan 0.000 0.444 142 C N 1.572 120.820 119.300 -0.086 0.000 2.458 142 C HA -0.164 4.298 4.460 0.004 0.000 0.284 142 C C 2.570 177.519 174.990 -0.068 0.000 1.191 142 C CA 1.673 60.667 59.018 -0.040 0.000 1.781 142 C CB -0.918 26.843 27.740 0.036 0.000 1.996 142 C HN 0.555 nan 8.230 nan 0.000 0.431 143 K N -0.193 120.207 120.400 -0.000 0.000 2.107 143 K HA -0.223 4.099 4.320 0.004 0.000 0.211 143 K C 1.738 178.174 176.600 -0.274 0.000 1.049 143 K CA 2.060 58.370 56.287 0.037 0.000 0.927 143 K CB -1.203 31.462 32.500 0.275 0.000 0.714 143 K HN 0.737 nan 8.250 nan 0.000 0.452 144 F N 2.280 121.820 119.950 -0.684 0.000 2.069 144 F HA -0.212 4.317 4.527 0.004 0.000 0.298 144 F C 2.142 177.631 175.800 -0.519 0.000 1.113 144 F CA 1.790 59.312 58.000 -0.796 0.000 1.214 144 F CB -0.251 38.077 39.000 -1.121 0.000 0.978 144 F HN 0.136 nan 8.300 nan 0.000 0.474 145 E N -0.322 119.674 120.200 -0.341 0.000 2.106 145 E HA -0.265 4.088 4.350 0.004 0.000 0.192 145 E C 2.128 178.559 176.600 -0.281 0.000 0.984 145 E CA 1.197 57.406 56.400 -0.319 0.000 0.806 145 E CB -0.415 29.188 29.700 -0.163 0.000 0.750 145 E HN 0.603 nan 8.360 nan 0.000 0.458 146 E N 0.857 120.936 120.200 -0.202 0.000 2.209 146 E HA -0.187 4.165 4.350 0.004 0.000 0.196 146 E C 1.684 178.137 176.600 -0.245 0.000 0.993 146 E CA 0.959 57.302 56.400 -0.095 0.000 0.819 146 E CB -0.022 29.748 29.700 0.117 0.000 0.745 146 E HN 0.213 nan 8.360 nan 0.000 0.477 147 A N 0.098 122.577 122.820 -0.569 0.000 2.238 147 A HA -0.025 4.298 4.320 0.004 0.000 0.208 147 A C 1.715 179.014 177.584 -0.475 0.000 1.177 147 A CA 0.399 51.988 52.037 -0.747 0.000 0.804 147 A CB 0.024 18.444 19.000 -0.966 0.000 0.823 147 A HN 0.301 nan 8.150 nan 0.000 0.482 148 Q N -1.150 118.406 119.800 -0.407 0.000 2.396 148 Q HA 0.066 4.408 4.340 0.004 0.000 0.220 148 Q C 1.548 177.434 176.000 -0.190 0.000 0.900 148 Q CA 0.628 56.243 55.803 -0.313 0.000 0.925 148 Q CB 0.306 28.838 28.738 -0.343 0.000 1.065 148 Q HN 0.534 nan 8.270 nan 0.000 0.535 149 S N 0.686 116.291 115.700 -0.159 0.000 2.595 149 S HA 0.032 4.504 4.470 0.004 0.000 0.235 149 S C 0.823 175.388 174.600 -0.057 0.000 0.974 149 S CA 0.657 58.806 58.200 -0.085 0.000 0.942 149 S CB -0.052 63.118 63.200 -0.050 0.000 0.766 149 S HN 0.218 nan 8.310 nan 0.000 0.536 150 I N 0.000 120.523 120.570 -0.078 0.000 2.984 150 I HA 0.000 4.172 4.170 0.004 0.000 0.288 150 I CA 0.000 61.274 61.300 -0.043 0.000 1.566 150 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 150 I HN 0.000 nan 8.210 nan 0.000 0.494