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 1j85_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDIVLYEPE IPQNTGNIIR LCANTGFRLH LIEPLGFTWD DKRLRRSGLD DATA SEQUENCE YHEFAEIKRH KTFEAFLESE KPKRLFALTT KGCPAHSQVK FKLGDYLMFG DATA SEQUENCE PETRGIPMSI LNEMPMEQKI RIPMTANSRS MNLSNSVAVT VYEAWRQLGY DATA SEQUENCE KGAVNL 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 0.000 175.874 176.300 -0.710 0.000 1.140 1 M CA 0.000 54.831 55.300 -0.781 0.000 0.988 1 M CB 0.000 32.275 32.600 -0.542 0.000 1.302 2 L N -0.290 120.291 121.223 -1.070 0.000 2.183 2 L HA 0.620 4.936 4.340 -0.039 0.000 0.253 2 L C -1.189 175.474 176.870 -0.345 0.000 1.048 2 L CA -0.913 53.617 54.840 -0.518 0.000 0.890 2 L CB 1.747 43.639 42.059 -0.279 0.000 1.476 2 L HN -0.114 nan 8.230 nan 0.000 0.455 3 D N 0.038 120.251 120.400 -0.311 0.000 2.248 3 D HA 0.643 5.260 4.640 -0.039 0.000 0.246 3 D C -0.989 175.321 176.300 0.017 0.000 1.027 3 D CA -0.163 53.685 54.000 -0.254 0.000 0.853 3 D CB 2.413 42.576 40.800 -1.062 0.000 1.243 3 D HN 0.176 nan 8.370 nan 0.000 0.462 4 I N 1.685 122.399 120.570 0.239 0.000 2.569 4 I HA 0.447 4.593 4.170 -0.039 0.000 0.296 4 I C -0.958 175.382 176.117 0.372 0.000 1.028 4 I CA -0.904 60.593 61.300 0.328 0.000 1.082 4 I CB 2.013 40.176 38.000 0.271 0.000 1.264 4 I HN 0.043 nan 8.210 nan 0.000 0.429 5 V N 6.683 126.816 119.914 0.366 0.000 2.531 5 V HA 0.400 4.496 4.120 -0.039 0.000 0.301 5 V C -0.300 175.965 176.094 0.285 0.000 1.034 5 V CA -0.612 61.834 62.300 0.243 0.000 0.865 5 V CB 1.910 33.724 31.823 -0.016 0.000 0.995 5 V HN 0.439 nan 8.190 nan 0.000 0.424 6 L N 4.832 126.188 121.223 0.222 0.000 2.255 6 L HA 0.435 4.752 4.340 -0.039 0.000 0.289 6 L C -0.691 176.274 176.870 0.159 0.000 1.046 6 L CA -0.556 54.415 54.840 0.219 0.000 0.816 6 L CB 0.773 42.937 42.059 0.174 0.000 1.197 6 L HN 0.660 nan 8.230 nan 0.000 0.427 7 Y N 4.148 124.488 120.300 0.068 0.000 2.436 7 Y HA 0.031 4.556 4.550 -0.041 0.000 0.343 7 Y C 0.748 176.667 175.900 0.032 0.000 1.008 7 Y CA -0.374 57.736 58.100 0.016 0.000 1.241 7 Y CB 0.166 38.608 38.460 -0.030 0.000 1.153 7 Y HN 0.643 nan 8.280 nan 0.000 0.521 8 E N 5.335 125.287 120.200 -0.414 0.000 2.149 8 E HA -0.227 4.100 4.350 -0.039 0.000 0.191 8 E C -2.420 174.155 176.600 -0.043 0.000 1.384 8 E CA -0.093 56.148 56.400 -0.266 0.000 0.698 8 E CB -1.228 28.267 29.700 -0.342 0.000 1.086 8 E HN 0.458 nan 8.360 nan 0.000 0.338 9 P HA -0.072 nan 4.420 nan 0.000 0.268 9 P C 0.042 177.447 177.300 0.175 0.000 1.205 9 P CA 0.550 63.736 63.100 0.144 0.000 0.771 9 P CB 0.833 32.666 31.700 0.220 0.000 0.858 10 E N 1.551 121.894 120.200 0.239 0.000 2.206 10 E HA 0.138 4.465 4.350 -0.039 0.000 0.195 10 E C 0.430 177.282 176.600 0.419 0.000 0.935 10 E CA 0.249 56.805 56.400 0.259 0.000 0.875 10 E CB 0.151 29.941 29.700 0.151 0.000 0.841 10 E HN 0.452 nan 8.360 nan 0.000 0.477 11 I N 3.315 124.063 120.570 0.296 0.000 2.336 11 I HA 0.109 4.256 4.170 -0.039 0.000 0.292 11 I C -1.618 174.384 176.117 -0.193 0.000 0.991 11 I CA -2.171 59.192 61.300 0.104 0.000 1.227 11 I CB 1.556 39.581 38.000 0.041 0.000 1.366 11 I HN -0.089 nan 8.210 nan 0.000 0.466 12 P HA -0.212 nan 4.420 nan 0.000 0.215 12 P C 1.068 178.074 177.300 -0.490 0.000 1.157 12 P CA 1.577 64.034 63.100 -1.072 0.000 0.868 12 P CB 0.281 31.518 31.700 -0.772 0.000 0.788 13 Q N -0.471 119.168 119.800 -0.269 0.000 2.124 13 Q HA -0.122 4.194 4.340 -0.039 0.000 0.202 13 Q C 2.219 178.145 176.000 -0.123 0.000 0.977 13 Q CA 1.379 57.084 55.803 -0.162 0.000 0.850 13 Q CB -0.791 27.883 28.738 -0.108 0.000 0.901 13 Q HN 0.304 nan 8.270 nan 0.000 0.429 14 N N -0.621 118.019 118.700 -0.100 0.000 2.106 14 N HA -0.091 4.626 4.740 -0.039 0.000 0.188 14 N C 1.658 177.139 175.510 -0.049 0.000 1.029 14 N CA 1.601 54.616 53.050 -0.057 0.000 0.848 14 N CB -0.431 38.046 38.487 -0.017 0.000 1.007 14 N HN 0.210 nan 8.380 nan 0.000 0.423 15 T N 0.125 114.663 114.554 -0.027 0.000 2.833 15 T HA -0.062 4.265 4.350 -0.039 0.000 0.269 15 T C 1.809 176.504 174.700 -0.008 0.000 1.054 15 T CA 1.326 63.460 62.100 0.057 0.000 1.135 15 T CB -0.533 68.484 68.868 0.249 0.000 0.869 15 T HN 0.401 nan 8.240 nan 0.000 0.466 16 G N 1.536 110.286 108.800 -0.084 0.000 2.408 16 G HA2 -0.207 3.730 3.960 -0.039 0.000 0.217 16 G HA3 -0.207 3.730 3.960 -0.039 0.000 0.217 16 G C 1.655 176.487 174.900 -0.112 0.000 1.150 16 G CA 0.501 45.536 45.100 -0.109 0.000 0.776 16 G HN 0.393 nan 8.290 nan 0.000 0.542 17 N N 0.445 119.089 118.700 -0.094 0.000 2.270 17 N HA 0.031 4.747 4.740 -0.039 0.000 0.181 17 N C 2.116 177.569 175.510 -0.094 0.000 1.016 17 N CA 0.461 53.458 53.050 -0.088 0.000 0.870 17 N CB -0.111 38.329 38.487 -0.077 0.000 0.979 17 N HN 0.350 nan 8.380 nan 0.000 0.431 18 I N 0.379 120.894 120.570 -0.091 0.000 2.439 18 I HA -0.099 4.047 4.170 -0.039 0.000 0.251 18 I C 1.773 177.831 176.117 -0.098 0.000 1.139 18 I CA 0.559 61.797 61.300 -0.104 0.000 1.438 18 I CB -0.028 37.914 38.000 -0.097 0.000 1.085 18 I HN 0.023 nan 8.210 nan 0.000 0.427 19 I N 0.618 121.127 120.570 -0.102 0.000 2.286 19 I HA -0.282 3.865 4.170 -0.039 0.000 0.248 19 I C 2.729 178.744 176.117 -0.169 0.000 1.115 19 I CA 1.109 62.315 61.300 -0.155 0.000 1.392 19 I CB -0.284 37.535 38.000 -0.301 0.000 1.065 19 I HN 0.203 nan 8.210 nan 0.000 0.418 20 R N 1.595 122.004 120.500 -0.152 0.000 2.075 20 R HA -0.188 4.129 4.340 -0.039 0.000 0.232 20 R C 2.173 178.423 176.300 -0.084 0.000 1.126 20 R CA 1.561 57.590 56.100 -0.117 0.000 0.963 20 R CB -0.860 29.381 30.300 -0.097 0.000 0.858 20 R HN 0.266 nan 8.270 nan 0.000 0.435 21 L N 0.166 121.337 121.223 -0.086 0.000 2.012 21 L HA -0.189 4.127 4.340 -0.039 0.000 0.210 21 L C 2.027 178.810 176.870 -0.146 0.000 1.073 21 L CA 1.975 56.764 54.840 -0.085 0.000 0.748 21 L CB -0.939 41.053 42.059 -0.112 0.000 0.891 21 L HN 0.369 nan 8.230 nan 0.000 0.431 22 C N -0.283 118.935 119.300 -0.137 0.000 2.432 22 C HA -0.102 4.335 4.460 -0.039 0.000 0.277 22 C C 3.021 177.956 174.990 -0.092 0.000 1.249 22 C CA 0.725 59.677 59.018 -0.109 0.000 1.725 22 C CB -1.661 26.046 27.740 -0.056 0.000 2.028 22 C HN 0.749 nan 8.230 nan 0.000 0.477 23 A N 1.070 123.840 122.820 -0.083 0.000 1.930 23 A HA -0.152 4.145 4.320 -0.039 0.000 0.217 23 A C 1.774 179.328 177.584 -0.049 0.000 1.175 23 A CA 1.763 53.765 52.037 -0.058 0.000 0.627 23 A CB -0.542 18.425 19.000 -0.055 0.000 0.815 23 A HN 0.640 nan 8.150 nan 0.000 0.443 24 N N -0.392 118.279 118.700 -0.048 0.000 2.512 24 N HA -0.073 4.644 4.740 -0.039 0.000 0.183 24 N C 1.491 176.975 175.510 -0.044 0.000 1.073 24 N CA 1.740 54.792 53.050 0.003 0.000 0.911 24 N CB -0.183 38.342 38.487 0.062 0.000 0.964 24 N HN 0.732 nan 8.380 nan 0.000 0.447 25 T N -5.541 108.859 114.554 -0.257 0.000 2.959 25 T HA 0.351 4.678 4.350 -0.039 0.000 0.254 25 T C 1.312 175.637 174.700 -0.626 0.000 1.003 25 T CA 0.460 62.103 62.100 -0.761 0.000 0.950 25 T CB 0.663 68.958 68.868 -0.956 0.000 1.090 25 T HN 0.141 nan 8.240 nan 0.000 0.503 26 G N 1.042 109.698 108.800 -0.240 0.000 2.141 26 G HA2 -0.182 3.755 3.960 -0.039 0.000 0.242 26 G HA3 -0.182 3.755 3.960 -0.039 0.000 0.242 26 G C -0.124 174.665 174.900 -0.185 0.000 0.982 26 G CA -0.368 44.623 45.100 -0.182 0.000 0.662 26 G HN 0.566 nan 8.290 nan 0.000 0.527 27 F N 1.037 120.763 119.950 -0.373 0.000 2.384 27 F HA 0.551 5.058 4.527 -0.033 0.000 0.338 27 F C 1.433 177.132 175.800 -0.168 0.000 1.103 27 F CA -0.710 57.120 58.000 -0.282 0.000 1.157 27 F CB 0.781 39.593 39.000 -0.314 0.000 1.167 27 F HN -0.092 nan 8.300 nan 0.000 0.529 28 R N 2.922 123.416 120.500 -0.010 0.000 2.265 28 R HA 0.389 4.705 4.340 -0.039 0.000 0.314 28 R C -1.082 175.248 176.300 0.050 0.000 1.053 28 R CA -0.870 55.221 56.100 -0.015 0.000 0.931 28 R CB 1.014 31.292 30.300 -0.038 0.000 1.024 28 R HN 0.401 nan 8.270 nan 0.000 0.457 29 L N 3.356 124.579 121.223 -0.000 0.000 2.295 29 L HA 0.342 4.658 4.340 -0.039 0.000 0.285 29 L C -0.963 175.901 176.870 -0.010 0.000 1.035 29 L CA -0.337 54.546 54.840 0.071 0.000 0.806 29 L CB 0.919 43.014 42.059 0.061 0.000 1.214 29 L HN 0.559 nan 8.230 nan 0.000 0.426 30 H N 4.611 123.794 119.070 0.188 0.000 2.622 30 H HA 0.698 5.230 4.556 -0.040 0.000 0.363 30 H C -1.054 174.374 175.328 0.168 0.000 1.151 30 H CA -0.589 55.612 56.048 0.255 0.000 1.184 30 H CB 1.665 31.669 29.762 0.404 0.000 1.643 30 H HN 0.508 nan 8.280 nan 0.000 0.531 31 L N 3.352 124.724 121.223 0.249 0.000 2.376 31 L HA 0.452 4.769 4.340 -0.039 0.000 0.275 31 L C -0.557 176.364 176.870 0.086 0.000 0.987 31 L CA -0.523 54.378 54.840 0.102 0.000 0.828 31 L CB 1.734 43.772 42.059 -0.035 0.000 1.249 31 L HN 0.475 nan 8.230 nan 0.000 0.409 32 I N 2.955 123.530 120.570 0.008 0.000 2.312 32 I HA 0.188 4.335 4.170 -0.039 0.000 0.291 32 I C 0.511 176.529 176.117 -0.166 0.000 1.031 32 I CA -0.386 60.887 61.300 -0.046 0.000 1.293 32 I CB 1.051 38.997 38.000 -0.090 0.000 1.403 32 I HN 0.647 nan 8.210 nan 0.000 0.484 33 E N 7.858 127.985 120.200 -0.121 0.000 2.392 33 E HA 0.188 4.515 4.350 -0.039 0.000 0.256 33 E C -2.167 174.322 176.600 -0.184 0.000 1.145 33 E CA -1.530 54.773 56.400 -0.161 0.000 0.929 33 E CB 0.233 29.860 29.700 -0.122 0.000 0.998 33 E HN 0.370 nan 8.360 nan 0.000 0.442 34 P HA 0.066 nan 4.420 nan 0.000 0.275 34 P C -0.658 176.519 177.300 -0.204 0.000 1.227 34 P CA 0.217 63.224 63.100 -0.156 0.000 0.781 34 P CB 0.631 32.267 31.700 -0.108 0.000 0.906 35 L N 1.681 122.745 121.223 -0.265 0.000 2.416 35 L HA 0.441 4.757 4.340 -0.039 0.000 0.262 35 L C 1.988 178.628 176.870 -0.383 0.000 1.093 35 L CA -0.518 54.063 54.840 -0.433 0.000 0.801 35 L CB 0.452 42.070 42.059 -0.734 0.000 1.191 35 L HN 0.446 nan 8.230 nan 0.000 0.459 36 G N 0.695 109.277 108.800 -0.363 0.000 3.088 36 G HA2 0.237 4.173 3.960 -0.039 0.000 0.212 36 G HA3 0.237 4.173 3.960 -0.039 0.000 0.212 36 G C -0.135 174.829 174.900 0.107 0.000 1.173 36 G CA 0.161 45.246 45.100 -0.026 0.000 0.779 36 G HN 0.468 nan 8.290 nan 0.000 0.540 37 F N -1.807 118.192 119.950 0.082 0.000 2.686 37 F HA 0.608 5.126 4.527 -0.014 0.000 0.311 37 F C -0.115 175.762 175.800 0.128 0.000 1.128 37 F CA -1.637 56.418 58.000 0.092 0.000 0.946 37 F CB 0.435 39.492 39.000 0.095 0.000 1.336 37 F HN -0.026 nan 8.300 nan 0.000 0.457 38 T N -2.003 112.707 114.554 0.260 0.000 2.913 38 T HA 0.039 4.366 4.350 -0.039 0.000 0.297 38 T C 0.538 175.477 174.700 0.398 0.000 1.029 38 T CA -0.503 61.727 62.100 0.216 0.000 1.104 38 T CB 1.064 70.023 68.868 0.151 0.000 0.964 38 T HN 0.910 nan 8.240 nan 0.000 0.532 39 W N 1.614 122.976 121.300 0.104 0.000 2.424 39 W HA -0.145 4.490 4.660 -0.041 0.000 0.264 39 W C 0.889 177.473 176.519 0.110 0.000 1.229 39 W CA 1.222 58.654 57.345 0.144 0.000 1.208 39 W CB 0.098 29.596 29.460 0.062 0.000 1.127 39 W HN 0.894 nan 8.180 nan 0.000 0.588 40 D N 0.032 120.494 120.400 0.103 0.000 2.360 40 D HA -0.042 4.574 4.640 -0.039 0.000 0.210 40 D C 0.099 176.381 176.300 -0.031 0.000 1.047 40 D CA -0.037 53.931 54.000 -0.054 0.000 0.854 40 D CB 0.010 40.805 40.800 -0.009 0.000 0.936 40 D HN -0.124 nan 8.370 nan 0.000 0.514 41 D N 0.114 120.553 120.400 0.065 0.000 2.563 41 D HA -0.096 4.521 4.640 -0.039 0.000 0.229 41 D C 1.081 177.374 176.300 -0.012 0.000 1.159 41 D CA 0.727 54.762 54.000 0.059 0.000 0.869 41 D CB 0.798 41.683 40.800 0.142 0.000 1.203 41 D HN 0.013 nan 8.370 nan 0.000 0.478 42 K N 1.843 122.237 120.400 -0.011 0.000 2.228 42 K HA -0.035 4.262 4.320 -0.039 0.000 0.202 42 K C 1.793 178.370 176.600 -0.038 0.000 1.051 42 K CA 0.619 56.892 56.287 -0.023 0.000 0.960 42 K CB 0.128 32.619 32.500 -0.014 0.000 0.743 42 K HN 0.275 nan 8.250 nan 0.000 0.458 43 R N 0.622 121.090 120.500 -0.054 0.000 2.285 43 R HA -0.021 4.296 4.340 -0.039 0.000 0.213 43 R C 1.940 178.173 176.300 -0.111 0.000 1.068 43 R CA 0.544 56.596 56.100 -0.080 0.000 1.004 43 R CB -0.085 30.157 30.300 -0.096 0.000 0.873 43 R HN 0.187 nan 8.270 nan 0.000 0.467 44 L N -1.082 120.073 121.223 -0.114 0.000 2.347 44 L HA 0.190 4.506 4.340 -0.039 0.000 0.196 44 L C 2.003 178.859 176.870 -0.023 0.000 1.072 44 L CA 0.549 55.326 54.840 -0.105 0.000 0.817 44 L CB 0.035 42.006 42.059 -0.146 0.000 1.029 44 L HN -0.165 nan 8.230 nan 0.000 0.478 45 R N 0.474 120.958 120.500 -0.026 0.000 2.105 45 R HA -0.055 4.261 4.340 -0.039 0.000 0.239 45 R C 1.759 178.067 176.300 0.013 0.000 1.135 45 R CA 1.614 57.732 56.100 0.029 0.000 0.967 45 R CB -0.214 30.096 30.300 0.017 0.000 0.861 45 R HN 0.309 nan 8.270 nan 0.000 0.442 46 R N -0.441 120.053 120.500 -0.011 0.000 2.466 46 R HA 0.113 4.430 4.340 -0.039 0.000 0.279 46 R C 1.181 177.456 176.300 -0.043 0.000 0.976 46 R CA 0.548 56.634 56.100 -0.023 0.000 1.081 46 R CB 0.463 30.756 30.300 -0.012 0.000 1.215 46 R HN 0.211 nan 8.270 nan 0.000 0.546 47 S N -0.303 115.365 115.700 -0.053 0.000 2.547 47 S HA -0.023 4.423 4.470 -0.039 0.000 0.235 47 S C 1.480 176.041 174.600 -0.065 0.000 0.980 47 S CA 0.777 58.940 58.200 -0.062 0.000 0.941 47 S CB 0.089 63.245 63.200 -0.073 0.000 0.763 47 S HN 0.509 nan 8.310 nan 0.000 0.532 48 G N -0.210 108.546 108.800 -0.074 0.000 2.163 48 G HA2 -0.176 3.761 3.960 -0.039 0.000 0.213 48 G HA3 -0.176 3.761 3.960 -0.039 0.000 0.213 48 G C -0.246 174.591 174.900 -0.105 0.000 0.991 48 G CA -0.048 45.005 45.100 -0.079 0.000 0.653 48 G HN 0.466 nan 8.290 nan 0.000 0.518 49 L N 1.462 122.612 121.223 -0.122 0.000 2.397 49 L HA 0.589 4.906 4.340 -0.039 0.000 0.271 49 L C 0.436 177.161 176.870 -0.242 0.000 1.148 49 L CA -0.400 54.358 54.840 -0.136 0.000 0.825 49 L CB 1.090 43.102 42.059 -0.080 0.000 1.117 49 L HN 0.305 nan 8.230 nan 0.000 0.456 50 D N 1.116 121.411 120.400 -0.175 0.000 2.210 50 D HA 0.133 4.749 4.640 -0.039 0.000 0.249 50 D C 0.348 176.598 176.300 -0.083 0.000 1.078 50 D CA -0.086 53.809 54.000 -0.176 0.000 0.875 50 D CB 0.677 41.483 40.800 0.011 0.000 1.175 50 D HN 0.451 nan 8.370 nan 0.000 0.440 51 Y N 1.222 121.632 120.300 0.183 0.000 2.574 51 Y HA -0.133 4.396 4.550 -0.036 0.000 0.294 51 Y C 1.964 177.945 175.900 0.136 0.000 1.142 51 Y CA 0.491 58.708 58.100 0.196 0.000 1.314 51 Y CB -0.068 38.328 38.460 -0.108 0.000 0.991 51 Y HN 0.609 nan 8.280 nan 0.000 0.555 52 H N 0.259 119.475 119.070 0.244 0.000 2.423 52 H HA -0.105 4.426 4.556 -0.041 0.000 0.297 52 H C 1.507 176.918 175.328 0.137 0.000 1.075 52 H CA 1.407 57.554 56.048 0.165 0.000 1.342 52 H CB -0.005 29.812 29.762 0.092 0.000 1.395 52 H HN 0.573 nan 8.280 nan 0.000 0.530 53 E N 0.194 120.504 120.200 0.183 0.000 2.401 53 E HA -0.077 4.250 4.350 -0.039 0.000 0.199 53 E C 0.184 176.726 176.600 -0.096 0.000 1.023 53 E CA 0.324 56.718 56.400 -0.010 0.000 0.859 53 E CB 0.072 29.682 29.700 -0.151 0.000 0.780 53 E HN 0.223 nan 8.360 nan 0.000 0.523 54 F N 0.198 120.209 119.950 0.102 0.000 2.282 54 F HA 0.375 4.878 4.527 -0.040 0.000 0.289 54 F C 1.324 177.211 175.800 0.145 0.000 0.959 54 F CA -0.253 57.841 58.000 0.157 0.000 1.129 54 F CB -0.049 39.059 39.000 0.179 0.000 1.864 54 F HN -0.169 nan 8.300 nan 0.000 0.569 55 A N 0.638 123.728 122.820 0.450 0.000 2.500 55 A HA -0.282 4.014 4.320 -0.039 0.000 0.296 55 A C 0.944 178.617 177.584 0.148 0.000 1.469 55 A CA 1.531 53.721 52.037 0.254 0.000 0.793 55 A CB -1.863 17.252 19.000 0.193 0.000 1.042 55 A HN 0.793 nan 8.150 nan 0.000 0.409 56 E N -1.266 119.007 120.200 0.121 0.000 2.712 56 E HA 0.239 4.566 4.350 -0.039 0.000 0.221 56 E C 0.062 176.665 176.600 0.005 0.000 0.943 56 E CA -0.271 56.157 56.400 0.048 0.000 1.259 56 E CB 0.369 30.091 29.700 0.036 0.000 1.167 56 E HN 0.752 nan 8.360 nan 0.000 0.569 57 I N 2.001 122.608 120.570 0.062 0.000 2.472 57 I HA 0.277 4.424 4.170 -0.039 0.000 0.290 57 I C -0.069 176.005 176.117 -0.073 0.000 1.016 57 I CA -0.413 60.897 61.300 0.017 0.000 1.348 57 I CB 1.215 39.319 38.000 0.174 0.000 1.417 57 I HN -0.128 nan 8.210 nan 0.000 0.521 58 K N 5.120 125.427 120.400 -0.155 0.000 2.324 58 K HA 0.521 4.818 4.320 -0.039 0.000 0.253 58 K C -0.973 175.503 176.600 -0.206 0.000 0.932 58 K CA -0.618 55.561 56.287 -0.179 0.000 0.799 58 K CB 1.635 34.069 32.500 -0.110 0.000 1.154 58 K HN 0.451 nan 8.250 nan 0.000 0.425 59 R N 2.163 122.451 120.500 -0.354 0.000 2.514 59 R HA 0.398 4.715 4.340 -0.039 0.000 0.301 59 R C -0.774 175.260 176.300 -0.444 0.000 0.962 59 R CA -0.822 55.086 56.100 -0.320 0.000 0.882 59 R CB 1.282 31.354 30.300 -0.380 0.000 1.143 59 R HN 0.630 nan 8.270 nan 0.000 0.452 60 H N 1.999 121.074 119.070 0.008 0.000 2.538 60 H HA 0.173 4.704 4.556 -0.040 0.000 0.353 60 H C 0.076 175.406 175.328 0.002 0.000 1.109 60 H CA -0.637 55.444 56.048 0.055 0.000 1.192 60 H CB 2.530 32.397 29.762 0.176 0.000 1.555 60 H HN 0.402 nan 8.280 nan 0.000 0.518 61 K N 0.876 121.325 120.400 0.082 0.000 2.097 61 K HA -0.042 4.255 4.320 -0.039 0.000 0.205 61 K C 0.753 177.386 176.600 0.055 0.000 1.050 61 K CA 1.427 57.734 56.287 0.033 0.000 0.938 61 K CB 0.327 32.836 32.500 0.016 0.000 0.718 61 K HN 0.678 nan 8.250 nan 0.000 0.442 62 T N -4.282 110.338 114.554 0.111 0.000 2.838 62 T HA 0.203 4.529 4.350 -0.039 0.000 0.292 62 T C 0.362 175.193 174.700 0.218 0.000 1.113 62 T CA -0.910 61.273 62.100 0.137 0.000 1.008 62 T CB 0.846 69.789 68.868 0.126 0.000 1.259 62 T HN 0.053 nan 8.240 nan 0.000 0.520 63 F N 0.923 120.956 119.950 0.139 0.000 2.234 63 F HA 0.080 4.583 4.527 -0.040 0.000 0.299 63 F C 2.198 178.122 175.800 0.207 0.000 1.087 63 F CA 1.255 59.372 58.000 0.195 0.000 1.340 63 F CB -0.014 39.141 39.000 0.258 0.000 1.031 63 F HN 0.526 nan 8.300 nan 0.000 0.500 64 E N 0.637 120.893 120.200 0.092 0.000 2.208 64 E HA -0.091 4.236 4.350 -0.039 0.000 0.193 64 E C 2.333 178.889 176.600 -0.074 0.000 0.988 64 E CA 0.928 57.301 56.400 -0.046 0.000 0.828 64 E CB -0.547 29.182 29.700 0.049 0.000 0.763 64 E HN 0.517 nan 8.360 nan 0.000 0.478 65 A N 0.672 123.502 122.820 0.017 0.000 1.897 65 A HA -0.138 4.159 4.320 -0.039 0.000 0.215 65 A C 2.087 179.688 177.584 0.029 0.000 1.181 65 A CA 1.062 53.122 52.037 0.039 0.000 0.620 65 A CB -0.814 18.248 19.000 0.104 0.000 0.821 65 A HN 0.320 nan 8.150 nan 0.000 0.443 66 F N 0.864 120.721 119.950 -0.155 0.000 2.095 66 F HA -0.199 4.307 4.527 -0.036 0.000 0.298 66 F C 1.848 177.374 175.800 -0.456 0.000 1.104 66 F CA 1.928 59.681 58.000 -0.411 0.000 1.232 66 F CB -0.279 38.361 39.000 -0.598 0.000 0.987 66 F HN 0.139 nan 8.300 nan 0.000 0.475 67 L N 0.267 121.101 121.223 -0.648 0.000 2.079 67 L HA -0.223 4.093 4.340 -0.039 0.000 0.210 67 L C 2.545 179.113 176.870 -0.503 0.000 1.081 67 L CA 2.012 56.416 54.840 -0.726 0.000 0.752 67 L CB -0.885 40.853 42.059 -0.535 0.000 0.896 67 L HN 0.354 nan 8.230 nan 0.000 0.433 68 E N 0.297 120.305 120.200 -0.320 0.000 2.047 68 E HA -0.226 4.100 4.350 -0.039 0.000 0.191 68 E C 2.240 178.724 176.600 -0.194 0.000 0.987 68 E CA 1.724 58.002 56.400 -0.203 0.000 0.799 68 E CB 0.049 29.680 29.700 -0.114 0.000 0.752 68 E HN 0.447 nan 8.360 nan 0.000 0.449 69 S N -0.489 115.106 115.700 -0.175 0.000 2.436 69 S HA -0.015 4.432 4.470 -0.039 0.000 0.228 69 S C 1.619 176.110 174.600 -0.180 0.000 1.014 69 S CA 0.582 58.720 58.200 -0.104 0.000 0.950 69 S CB 0.064 63.288 63.200 0.040 0.000 0.784 69 S HN 0.208 nan 8.310 nan 0.000 0.504 70 E N 1.108 121.046 120.200 -0.438 0.000 2.307 70 E HA 0.183 4.510 4.350 -0.039 0.000 0.195 70 E C -0.105 176.150 176.600 -0.576 0.000 0.975 70 E CA 0.048 56.124 56.400 -0.540 0.000 0.878 70 E CB -0.224 28.839 29.700 -1.061 0.000 0.845 70 E HN 0.520 nan 8.360 nan 0.000 0.488 71 K N 2.102 122.157 120.400 -0.575 0.000 4.116 71 K HA -0.141 4.156 4.320 -0.039 0.000 0.277 71 K C -2.322 174.004 176.600 -0.456 0.000 0.835 71 K CA 0.147 56.176 56.287 -0.430 0.000 0.740 71 K CB -1.113 31.239 32.500 -0.248 0.000 1.714 71 K HN 0.186 nan 8.250 nan 0.000 0.433 72 P HA -0.072 nan 4.420 nan 0.000 0.265 72 P C 0.623 177.802 177.300 -0.201 0.000 1.193 72 P CA 0.213 62.938 63.100 -0.625 0.000 0.765 72 P CB 0.978 32.227 31.700 -0.752 0.000 0.823 73 K N 3.310 123.697 120.400 -0.021 0.000 2.026 73 K HA -0.093 4.203 4.320 -0.039 0.000 0.208 73 K C 0.604 177.209 176.600 0.008 0.000 1.048 73 K CA 1.248 57.541 56.287 0.011 0.000 0.929 73 K CB 0.204 32.749 32.500 0.075 0.000 0.713 73 K HN 0.413 nan 8.250 nan 0.000 0.439 74 R N 0.296 120.838 120.500 0.069 0.000 2.621 74 R HA 0.311 4.628 4.340 -0.039 0.000 0.284 74 R C -1.758 174.587 176.300 0.076 0.000 0.998 74 R CA -0.856 55.248 56.100 0.007 0.000 0.895 74 R CB 1.819 32.139 30.300 0.033 0.000 1.195 74 R HN 0.040 nan 8.270 nan 0.000 0.450 75 L N 3.266 124.465 121.223 -0.039 0.000 2.313 75 L HA 0.552 4.868 4.340 -0.039 0.000 0.283 75 L C -1.498 175.324 176.870 -0.082 0.000 1.013 75 L CA -0.163 54.732 54.840 0.091 0.000 0.816 75 L CB 0.904 43.038 42.059 0.125 0.000 1.236 75 L HN 0.426 nan 8.230 nan 0.000 0.419 76 F N 3.666 123.704 119.950 0.147 0.000 2.432 76 F HA 0.793 5.296 4.527 -0.039 0.000 0.329 76 F C 0.441 176.234 175.800 -0.012 0.000 1.076 76 F CA -0.267 57.787 58.000 0.089 0.000 1.018 76 F CB 1.974 41.078 39.000 0.175 0.000 1.201 76 F HN 0.604 nan 8.300 nan 0.000 0.489 77 A N 3.062 125.954 122.820 0.119 0.000 2.335 77 A HA 0.630 4.927 4.320 -0.039 0.000 0.304 77 A C -1.644 175.917 177.584 -0.039 0.000 1.118 77 A CA -0.664 51.352 52.037 -0.036 0.000 0.757 77 A CB 1.021 19.976 19.000 -0.075 0.000 1.188 77 A HN 0.673 nan 8.150 nan 0.000 0.460 78 L N 3.014 124.135 121.223 -0.170 0.000 2.315 78 L HA 0.671 4.987 4.340 -0.039 0.000 0.283 78 L C 0.176 177.033 176.870 -0.022 0.000 1.089 78 L CA 0.958 55.748 54.840 -0.084 0.000 0.833 78 L CB 0.702 42.676 42.059 -0.142 0.000 1.170 78 L HN 0.725 nan 8.230 nan 0.000 0.442 79 T N 1.464 116.026 114.554 0.012 0.000 2.993 79 T HA 0.283 4.609 4.350 -0.039 0.000 0.312 79 T C 1.008 175.723 174.700 0.026 0.000 1.115 79 T CA 0.106 62.211 62.100 0.008 0.000 1.027 79 T CB 1.152 70.008 68.868 -0.021 0.000 1.116 79 T HN 0.755 nan 8.240 nan 0.000 0.464 80 T N 1.590 116.160 114.554 0.026 0.000 3.025 80 T HA 0.030 4.357 4.350 -0.039 0.000 0.270 80 T C 1.309 176.022 174.700 0.022 0.000 1.126 80 T CA 0.854 62.972 62.100 0.029 0.000 1.105 80 T CB -0.251 68.632 68.868 0.025 0.000 0.884 80 T HN 0.665 nan 8.240 nan 0.000 0.522 81 K N 0.899 121.306 120.400 0.011 0.000 2.444 81 K HA 0.260 4.557 4.320 -0.039 0.000 0.193 81 K C 1.307 177.913 176.600 0.010 0.000 1.024 81 K CA -0.121 56.169 56.287 0.005 0.000 1.077 81 K CB 0.181 32.675 32.500 -0.010 0.000 0.833 81 K HN 0.482 nan 8.250 nan 0.000 0.517 82 G N -0.273 108.541 108.800 0.022 0.000 2.539 82 G HA2 0.082 4.019 3.960 -0.039 0.000 0.258 82 G HA3 0.082 4.019 3.960 -0.039 0.000 0.258 82 G C 0.593 175.515 174.900 0.037 0.000 1.202 82 G CA -0.755 44.365 45.100 0.033 0.000 0.851 82 G HN 0.144 nan 8.290 nan 0.000 0.556 83 C N 0.393 119.714 119.300 0.035 0.000 2.480 83 C HA 0.254 4.690 4.460 -0.039 0.000 0.304 83 C C -1.441 173.571 174.990 0.037 0.000 1.399 83 C CA 0.402 59.438 59.018 0.031 0.000 1.900 83 C CB -0.388 27.363 27.740 0.019 0.000 2.194 83 C HN 0.550 nan 8.230 nan 0.000 0.550 84 P HA 0.373 nan 4.420 nan 0.000 0.275 84 P C -0.634 176.698 177.300 0.055 0.000 1.228 84 P CA 0.458 63.578 63.100 0.033 0.000 0.786 84 P CB 0.492 32.209 31.700 0.028 0.000 0.927 85 A N 2.051 124.895 122.820 0.040 0.000 2.296 85 A HA 0.168 4.465 4.320 -0.039 0.000 0.264 85 A C 1.576 179.199 177.584 0.065 0.000 1.097 85 A CA -0.188 51.897 52.037 0.081 0.000 0.811 85 A CB -0.321 18.699 19.000 0.033 0.000 1.072 85 A HN 0.828 nan 8.150 nan 0.000 0.495 86 H N 0.041 119.159 119.070 0.080 0.000 2.457 86 H HA -0.087 4.449 4.556 -0.034 0.000 0.294 86 H C 1.390 176.799 175.328 0.134 0.000 1.064 86 H CA 1.868 57.994 56.048 0.130 0.000 1.330 86 H CB -0.595 29.272 29.762 0.175 0.000 1.395 86 H HN 0.561 nan 8.280 nan 0.000 0.541 87 S N -0.264 115.063 115.700 -0.622 0.000 2.575 87 S HA 0.051 4.497 4.470 -0.039 0.000 0.215 87 S C 1.538 176.023 174.600 -0.193 0.000 0.966 87 S CA -0.228 57.759 58.200 -0.356 0.000 0.911 87 S CB 0.159 63.115 63.200 -0.407 0.000 0.780 87 S HN 0.417 nan 8.310 nan 0.000 0.514 88 Q N 1.149 120.850 119.800 -0.165 0.000 2.360 88 Q HA 0.210 4.527 4.340 -0.039 0.000 0.202 88 Q C 0.356 176.273 176.000 -0.138 0.000 0.915 88 Q CA 0.034 55.769 55.803 -0.115 0.000 0.943 88 Q CB 0.676 29.375 28.738 -0.065 0.000 1.064 88 Q HN 0.714 nan 8.270 nan 0.000 0.511 89 V N -2.421 117.341 119.914 -0.253 0.000 2.881 89 V HA 0.489 4.585 4.120 -0.039 0.000 0.316 89 V C -0.819 174.987 176.094 -0.480 0.000 1.070 89 V CA -1.193 60.903 62.300 -0.339 0.000 0.976 89 V CB 1.920 33.480 31.823 -0.438 0.000 1.038 89 V HN -0.052 nan 8.190 nan 0.000 0.446 90 K N 2.957 123.147 120.400 -0.350 0.000 2.334 90 K HA 0.540 4.837 4.320 -0.039 0.000 0.265 90 K C -1.107 175.337 176.600 -0.260 0.000 1.039 90 K CA -0.106 56.033 56.287 -0.247 0.000 0.920 90 K CB 1.045 33.493 32.500 -0.087 0.000 1.160 90 K HN 0.595 nan 8.250 nan 0.000 0.451 91 F N 2.933 122.857 119.950 -0.043 0.000 2.450 91 F HA 0.143 4.648 4.527 -0.037 0.000 0.339 91 F C 0.968 176.792 175.800 0.040 0.000 1.146 91 F CA 0.191 58.172 58.000 -0.031 0.000 1.267 91 F CB 0.670 39.634 39.000 -0.060 0.000 1.178 91 F HN 0.378 nan 8.300 nan 0.000 0.585 92 K N 1.350 121.930 120.400 0.300 0.000 2.536 92 K HA 0.580 4.877 4.320 -0.039 0.000 0.269 92 K C -1.507 175.187 176.600 0.156 0.000 0.965 92 K CA -1.074 55.325 56.287 0.186 0.000 0.860 92 K CB 1.523 34.109 32.500 0.143 0.000 1.423 92 K HN 0.444 nan 8.250 nan 0.000 0.438 93 L N 1.313 122.592 121.223 0.092 0.000 2.559 93 L HA 0.077 4.393 4.340 -0.039 0.000 0.282 93 L C 1.288 178.211 176.870 0.088 0.000 1.232 93 L CA 1.758 56.630 54.840 0.053 0.000 0.885 93 L CB -0.049 42.028 42.059 0.030 0.000 1.131 93 L HN 1.192 nan 8.230 nan 0.000 0.498 94 G N 1.217 110.067 108.800 0.084 0.000 2.234 94 G HA2 -0.216 3.720 3.960 -0.039 0.000 0.235 94 G HA3 -0.216 3.720 3.960 -0.039 0.000 0.235 94 G C 0.060 175.115 174.900 0.258 0.000 0.997 94 G CA -0.270 44.922 45.100 0.153 0.000 0.623 94 G HN 0.607 nan 8.290 nan 0.000 0.514 95 D N 0.215 120.765 120.400 0.250 0.000 2.382 95 D HA 0.502 5.119 4.640 -0.039 0.000 0.245 95 D C -0.290 176.203 176.300 0.323 0.000 1.120 95 D CA 0.476 54.709 54.000 0.390 0.000 0.890 95 D CB 0.485 41.580 40.800 0.491 0.000 1.201 95 D HN 0.200 nan 8.370 nan 0.000 0.433 96 Y N 1.187 121.643 120.300 0.260 0.000 2.341 96 Y HA 0.319 4.846 4.550 -0.039 0.000 0.338 96 Y C -0.347 175.723 175.900 0.283 0.000 0.965 96 Y CA -0.956 57.284 58.100 0.233 0.000 1.108 96 Y CB 1.157 39.750 38.460 0.221 0.000 1.180 96 Y HN 0.075 nan 8.280 nan 0.000 0.458 97 L N 4.963 126.362 121.223 0.295 0.000 2.298 97 L HA 0.485 4.802 4.340 -0.039 0.000 0.284 97 L C -0.266 176.592 176.870 -0.020 0.000 1.013 97 L CA -0.800 54.127 54.840 0.146 0.000 0.824 97 L CB 1.212 43.308 42.059 0.061 0.000 1.221 97 L HN 0.667 nan 8.230 nan 0.000 0.418 98 M N 3.489 122.991 119.600 -0.163 0.000 2.404 98 M HA 0.662 5.118 4.480 -0.039 0.000 0.338 98 M C -1.540 174.462 176.300 -0.497 0.000 1.150 98 M CA -0.135 55.065 55.300 -0.166 0.000 1.016 98 M CB 1.258 33.847 32.600 -0.018 0.000 1.672 98 M HN 0.314 nan 8.290 nan 0.000 0.448 99 F N 1.746 121.746 119.950 0.083 0.000 2.551 99 F HA 0.733 5.245 4.527 -0.026 0.000 0.316 99 F C 0.660 176.514 175.800 0.090 0.000 1.089 99 F CA -0.761 57.282 58.000 0.071 0.000 0.915 99 F CB 1.675 40.713 39.000 0.063 0.000 1.186 99 F HN 0.636 nan 8.300 nan 0.000 0.456 100 G N 1.052 109.987 108.800 0.225 0.000 2.557 100 G HA2 0.599 4.536 3.960 -0.039 0.000 0.292 100 G HA3 0.599 4.536 3.960 -0.039 0.000 0.292 100 G C -2.854 172.171 174.900 0.209 0.000 1.237 100 G CA -1.709 43.504 45.100 0.189 0.000 0.978 100 G HN 0.313 nan 8.290 nan 0.000 0.498 101 P HA 0.103 nan 4.420 nan 0.000 0.271 101 P C 0.644 178.016 177.300 0.119 0.000 1.233 101 P CA -0.273 62.920 63.100 0.155 0.000 0.789 101 P CB 0.630 32.416 31.700 0.145 0.000 0.951 102 E N -0.200 120.062 120.200 0.104 0.000 2.482 102 E HA -0.072 4.255 4.350 -0.039 0.000 0.196 102 E C 0.767 177.406 176.600 0.065 0.000 1.047 102 E CA 1.183 57.630 56.400 0.079 0.000 0.869 102 E CB -1.104 28.635 29.700 0.066 0.000 0.836 102 E HN 0.542 nan 8.360 nan 0.000 0.520 103 T N -1.689 112.906 114.554 0.068 0.000 3.040 103 T HA 0.277 4.603 4.350 -0.039 0.000 0.266 103 T C 0.630 175.359 174.700 0.050 0.000 1.005 103 T CA -0.637 61.495 62.100 0.054 0.000 0.906 103 T CB 0.123 69.022 68.868 0.052 0.000 1.082 103 T HN 0.246 nan 8.240 nan 0.000 0.531 104 R N -0.994 119.540 120.500 0.057 0.000 2.728 104 R HA 0.678 4.995 4.340 -0.039 0.000 0.274 104 R C -0.308 176.019 176.300 0.046 0.000 1.030 104 R CA -1.111 55.016 56.100 0.045 0.000 0.876 104 R CB 0.323 30.652 30.300 0.048 0.000 1.259 104 R HN 0.054 nan 8.270 nan 0.000 0.468 105 G N 0.561 109.372 108.800 0.018 0.000 2.535 105 G HA2 0.508 4.445 3.960 -0.039 0.000 0.303 105 G HA3 0.508 4.445 3.960 -0.039 0.000 0.303 105 G C -0.104 174.763 174.900 -0.056 0.000 1.237 105 G CA -1.189 43.908 45.100 -0.005 0.000 0.986 105 G HN 0.438 nan 8.290 nan 0.000 0.494 106 I N 1.567 122.062 120.570 -0.125 0.000 2.710 106 I HA 0.064 4.211 4.170 -0.039 0.000 0.286 106 I C -1.695 174.227 176.117 -0.324 0.000 1.181 106 I CA -1.039 60.065 61.300 -0.327 0.000 1.430 106 I CB 0.993 38.784 38.000 -0.348 0.000 1.367 106 I HN 0.194 nan 8.210 nan 0.000 0.577 107 P HA -0.075 nan 4.420 nan 0.000 0.264 107 P C 0.553 177.713 177.300 -0.233 0.000 1.179 107 P CA -0.022 62.913 63.100 -0.276 0.000 0.763 107 P CB 0.398 31.924 31.700 -0.291 0.000 0.806 108 M N 2.112 121.626 119.600 -0.143 0.000 2.213 108 M HA -0.117 4.340 4.480 -0.039 0.000 0.263 108 M C 1.836 178.067 176.300 -0.114 0.000 1.062 108 M CA 1.723 56.956 55.300 -0.111 0.000 1.105 108 M CB -1.734 30.825 32.600 -0.070 0.000 1.385 108 M HN 0.400 nan 8.290 nan 0.000 0.417 109 S N -0.259 115.371 115.700 -0.116 0.000 2.368 109 S HA -0.107 4.339 4.470 -0.039 0.000 0.225 109 S C 2.063 176.586 174.600 -0.129 0.000 1.030 109 S CA 1.110 59.253 58.200 -0.095 0.000 0.999 109 S CB -0.787 62.370 63.200 -0.071 0.000 0.844 109 S HN 0.477 nan 8.310 nan 0.000 0.459 110 I N 0.799 121.231 120.570 -0.231 0.000 2.193 110 I HA -0.099 4.048 4.170 -0.039 0.000 0.240 110 I C 2.125 178.113 176.117 -0.215 0.000 1.084 110 I CA 0.781 61.893 61.300 -0.314 0.000 1.365 110 I CB -0.329 37.268 38.000 -0.672 0.000 1.064 110 I HN 0.227 nan 8.210 nan 0.000 0.410 111 L N 0.576 121.673 121.223 -0.212 0.000 2.129 111 L HA -0.248 4.069 4.340 -0.039 0.000 0.212 111 L C 1.890 178.704 176.870 -0.093 0.000 1.087 111 L CA 1.808 56.563 54.840 -0.142 0.000 0.757 111 L CB -1.494 40.489 42.059 -0.127 0.000 0.896 111 L HN 0.299 nan 8.230 nan 0.000 0.434 112 N N -0.667 117.983 118.700 -0.085 0.000 2.520 112 N HA -0.134 4.583 4.740 -0.039 0.000 0.185 112 N C 0.844 176.327 175.510 -0.045 0.000 1.068 112 N CA 0.460 53.476 53.050 -0.057 0.000 0.911 112 N CB 0.075 38.533 38.487 -0.049 0.000 0.961 112 N HN 0.479 nan 8.380 nan 0.000 0.446 113 E N -0.203 119.969 120.200 -0.047 0.000 2.501 113 E HA 0.174 4.501 4.350 -0.039 0.000 0.200 113 E C -0.423 176.161 176.600 -0.027 0.000 1.016 113 E CA -0.012 56.373 56.400 -0.025 0.000 0.921 113 E CB 0.515 30.215 29.700 0.000 0.000 1.034 113 E HN 0.304 nan 8.360 nan 0.000 0.468 114 M N 1.826 121.399 119.600 -0.045 0.000 2.508 114 M HA 0.394 4.850 4.480 -0.039 0.000 0.327 114 M C -2.438 173.826 176.300 -0.060 0.000 1.160 114 M CA -2.289 52.977 55.300 -0.056 0.000 0.980 114 M CB 1.542 34.102 32.600 -0.067 0.000 1.693 114 M HN -0.222 nan 8.290 nan 0.000 0.452 115 P HA 0.120 nan 4.420 nan 0.000 0.274 115 P C 0.198 177.465 177.300 -0.055 0.000 1.231 115 P CA -0.301 62.762 63.100 -0.062 0.000 0.790 115 P CB 0.704 32.361 31.700 -0.072 0.000 0.951 116 M N 1.345 120.924 119.600 -0.035 0.000 2.195 116 M HA -0.166 4.291 4.480 -0.039 0.000 0.260 116 M C 1.420 177.715 176.300 -0.007 0.000 1.066 116 M CA 1.982 57.271 55.300 -0.019 0.000 1.089 116 M CB -1.568 31.024 32.600 -0.012 0.000 1.377 116 M HN 0.428 nan 8.290 nan 0.000 0.411 117 E N 0.041 120.231 120.200 -0.017 0.000 2.409 117 E HA -0.144 4.183 4.350 -0.039 0.000 0.198 117 E C 1.489 178.105 176.600 0.026 0.000 1.024 117 E CA 0.749 57.152 56.400 0.004 0.000 0.861 117 E CB -0.125 29.568 29.700 -0.011 0.000 0.788 117 E HN 0.590 nan 8.360 nan 0.000 0.521 118 Q N -0.440 119.324 119.800 -0.060 0.000 2.217 118 Q HA 0.167 4.483 4.340 -0.039 0.000 0.217 118 Q C -0.377 175.663 176.000 0.068 0.000 0.844 118 Q CA -0.009 55.700 55.803 -0.157 0.000 0.957 118 Q CB 0.746 29.144 28.738 -0.567 0.000 1.127 118 Q HN -0.040 nan 8.270 nan 0.000 0.503 119 K N 1.968 122.406 120.400 0.064 0.000 2.299 119 K HA 0.332 4.629 4.320 -0.039 0.000 0.268 119 K C -0.540 176.121 176.600 0.102 0.000 1.075 119 K CA -0.244 56.082 56.287 0.065 0.000 0.936 119 K CB 0.759 33.264 32.500 0.009 0.000 1.228 119 K HN 0.147 nan 8.250 nan 0.000 0.454 120 I N -0.115 120.541 120.570 0.144 0.000 2.707 120 I HA 0.605 4.752 4.170 -0.039 0.000 0.309 120 I C -0.384 175.804 176.117 0.118 0.000 1.001 120 I CA -1.274 60.114 61.300 0.146 0.000 1.129 120 I CB 1.655 39.778 38.000 0.205 0.000 1.308 120 I HN 0.443 nan 8.210 nan 0.000 0.466 121 R N 4.134 124.713 120.500 0.131 0.000 2.744 121 R HA 0.683 5.000 4.340 -0.039 0.000 0.279 121 R C -1.520 174.883 176.300 0.172 0.000 0.977 121 R CA -0.871 55.300 56.100 0.119 0.000 0.906 121 R CB 1.771 32.122 30.300 0.084 0.000 1.197 121 R HN 0.630 nan 8.270 nan 0.000 0.463 122 I N 2.799 123.439 120.570 0.118 0.000 2.371 122 I HA 0.257 4.404 4.170 -0.039 0.000 0.290 122 I C -1.870 174.317 176.117 0.115 0.000 1.028 122 I CA -2.223 59.137 61.300 0.100 0.000 1.345 122 I CB 1.247 39.221 38.000 -0.044 0.000 1.407 122 I HN 0.437 nan 8.210 nan 0.000 0.501 123 P HA 0.270 nan 4.420 nan 0.000 0.269 123 P C -0.672 176.670 177.300 0.070 0.000 1.215 123 P CA 0.008 63.169 63.100 0.101 0.000 0.780 123 P CB 0.660 32.424 31.700 0.106 0.000 0.898 124 M N 0.305 119.937 119.600 0.052 0.000 2.520 124 M HA 0.282 4.739 4.480 -0.039 0.000 0.283 124 M C 0.154 176.473 176.300 0.032 0.000 1.237 124 M CA -0.677 54.646 55.300 0.038 0.000 0.885 124 M CB 2.580 35.200 32.600 0.033 0.000 1.727 124 M HN 0.317 nan 8.290 nan 0.000 0.468 125 T N -0.466 114.104 114.554 0.026 0.000 2.770 125 T HA 0.691 5.017 4.350 -0.039 0.000 0.281 125 T C 0.458 175.170 174.700 0.019 0.000 0.981 125 T CA -0.819 61.294 62.100 0.022 0.000 0.955 125 T CB 0.746 69.625 68.868 0.018 0.000 1.060 125 T HN 0.758 nan 8.240 nan 0.000 0.531 126 A N 1.486 124.316 122.820 0.016 0.000 2.546 126 A HA 0.268 4.564 4.320 -0.039 0.000 0.243 126 A C 0.901 178.493 177.584 0.013 0.000 1.063 126 A CA -0.260 51.785 52.037 0.014 0.000 0.757 126 A CB -1.046 17.961 19.000 0.012 0.000 0.991 126 A HN 0.934 nan 8.150 nan 0.000 0.503 127 N N 0.247 118.955 118.700 0.013 0.000 2.727 127 N HA -0.163 4.554 4.740 -0.039 0.000 0.251 127 N C 0.256 175.773 175.510 0.012 0.000 1.040 127 N CA 1.139 54.196 53.050 0.011 0.000 0.712 127 N CB -1.572 36.920 38.487 0.010 0.000 0.912 127 N HN 1.052 nan 8.380 nan 0.000 0.545 128 S N -0.544 115.165 115.700 0.014 0.000 2.686 128 S HA 0.698 5.145 4.470 -0.039 0.000 0.270 128 S C 0.512 175.120 174.600 0.014 0.000 1.194 128 S CA -0.644 57.565 58.200 0.014 0.000 0.990 128 S CB 2.235 65.445 63.200 0.017 0.000 1.029 128 S HN 0.315 nan 8.310 nan 0.000 0.560 129 R N 0.001 120.509 120.500 0.014 0.000 2.892 129 R HA 0.547 4.863 4.340 -0.039 0.000 0.265 129 R C -0.460 175.849 176.300 0.016 0.000 1.025 129 R CA -0.716 55.393 56.100 0.014 0.000 0.982 129 R CB 1.603 31.909 30.300 0.011 0.000 1.185 129 R HN 0.886 nan 8.270 nan 0.000 0.484 130 S N 1.202 116.913 115.700 0.017 0.000 2.546 130 S HA 0.032 4.479 4.470 -0.039 0.000 0.290 130 S C 0.312 174.922 174.600 0.017 0.000 1.290 130 S CA -0.402 57.810 58.200 0.021 0.000 1.069 130 S CB 0.458 63.672 63.200 0.025 0.000 0.846 130 S HN 0.562 nan 8.310 nan 0.000 0.495 131 M N 3.620 123.231 119.600 0.018 0.000 2.250 131 M HA 0.170 4.626 4.480 -0.039 0.000 0.344 131 M C 0.517 176.822 176.300 0.008 0.000 1.150 131 M CA -0.387 54.919 55.300 0.009 0.000 1.147 131 M CB 0.587 33.190 32.600 0.006 0.000 1.498 131 M HN 0.902 nan 8.290 nan 0.000 0.461 132 N N 3.692 122.390 118.700 -0.003 0.000 2.458 132 N HA -0.073 4.644 4.740 -0.039 0.000 0.258 132 N C 0.674 176.174 175.510 -0.017 0.000 1.219 132 N CA -0.191 52.855 53.050 -0.007 0.000 0.902 132 N CB 0.772 39.249 38.487 -0.017 0.000 1.076 132 N HN 0.853 nan 8.380 nan 0.000 0.455 133 L N 4.930 126.148 121.223 -0.009 0.000 2.010 133 L HA -0.282 4.035 4.340 -0.039 0.000 0.219 133 L C 2.651 179.462 176.870 -0.098 0.000 1.077 133 L CA 2.664 57.489 54.840 -0.026 0.000 0.773 133 L CB -1.545 40.516 42.059 0.003 0.000 0.892 133 L HN 0.860 nan 8.230 nan 0.000 0.436 134 S N -1.018 114.629 115.700 -0.088 0.000 2.382 134 S HA -0.197 4.250 4.470 -0.039 0.000 0.228 134 S C 1.869 176.400 174.600 -0.115 0.000 1.027 134 S CA 1.304 59.433 58.200 -0.118 0.000 0.991 134 S CB -0.806 62.342 63.200 -0.086 0.000 0.823 134 S HN 0.597 nan 8.310 nan 0.000 0.469 135 N N 1.830 120.482 118.700 -0.079 0.000 2.142 135 N HA 0.046 4.762 4.740 -0.039 0.000 0.186 135 N C 1.955 177.417 175.510 -0.079 0.000 1.023 135 N CA 1.454 54.465 53.050 -0.066 0.000 0.852 135 N CB -0.868 37.593 38.487 -0.043 0.000 0.998 135 N HN 0.486 nan 8.380 nan 0.000 0.424 136 S N 0.032 115.683 115.700 -0.083 0.000 2.368 136 S HA -0.055 4.391 4.470 -0.039 0.000 0.225 136 S C 2.156 176.671 174.600 -0.142 0.000 1.030 136 S CA 0.822 58.983 58.200 -0.064 0.000 0.999 136 S CB -0.208 62.999 63.200 0.013 0.000 0.844 136 S HN 0.096 nan 8.310 nan 0.000 0.459 137 V N 1.796 121.496 119.914 -0.357 0.000 2.379 137 V HA -0.123 3.974 4.120 -0.039 0.000 0.245 137 V C 2.595 178.503 176.094 -0.310 0.000 1.044 137 V CA 1.524 63.434 62.300 -0.650 0.000 1.036 137 V CB -1.189 30.156 31.823 -0.798 0.000 0.664 137 V HN 0.520 nan 8.190 nan 0.000 0.453 138 A N -0.014 122.702 122.820 -0.172 0.000 1.877 138 A HA -0.161 4.136 4.320 -0.039 0.000 0.216 138 A C 2.416 180.033 177.584 0.055 0.000 1.186 138 A CA 2.085 54.104 52.037 -0.030 0.000 0.620 138 A CB -0.776 18.226 19.000 0.003 0.000 0.822 138 A HN 0.303 nan 8.150 nan 0.000 0.443 139 V N -0.029 119.883 119.914 -0.004 0.000 2.287 139 V HA -0.270 3.827 4.120 -0.039 0.000 0.248 139 V C 2.791 178.903 176.094 0.031 0.000 1.053 139 V CA 2.613 64.919 62.300 0.011 0.000 1.027 139 V CB -1.269 30.497 31.823 -0.096 0.000 0.646 139 V HN 0.648 nan 8.190 nan 0.000 0.447 140 T N -0.363 114.183 114.554 -0.014 0.000 2.737 140 T HA -0.149 4.177 4.350 -0.039 0.000 0.265 140 T C 1.948 176.625 174.700 -0.039 0.000 1.038 140 T CA 1.566 63.710 62.100 0.073 0.000 1.144 140 T CB -0.268 68.755 68.868 0.258 0.000 0.866 140 T HN 0.262 nan 8.240 nan 0.000 0.434 141 V N 0.286 120.085 119.914 -0.193 0.000 2.287 141 V HA -0.197 3.900 4.120 -0.039 0.000 0.248 141 V C 2.143 177.955 176.094 -0.471 0.000 1.053 141 V CA 1.666 63.610 62.300 -0.594 0.000 1.027 141 V CB -0.718 30.591 31.823 -0.856 0.000 0.646 141 V HN 0.484 nan 8.190 nan 0.000 0.447 142 Y N 0.285 120.533 120.300 -0.086 0.000 2.352 142 Y HA -0.162 4.362 4.550 -0.043 0.000 0.292 142 Y C 2.512 178.535 175.900 0.204 0.000 1.136 142 Y CA 1.722 59.921 58.100 0.165 0.000 1.227 142 Y CB -0.151 38.409 38.460 0.167 0.000 0.991 142 Y HN 0.365 nan 8.280 nan 0.000 0.545 143 E N 0.236 120.595 120.200 0.265 0.000 2.072 143 E HA -0.113 4.214 4.350 -0.039 0.000 0.190 143 E C 2.214 178.915 176.600 0.169 0.000 0.982 143 E CA 1.310 57.861 56.400 0.251 0.000 0.803 143 E CB -0.435 29.486 29.700 0.369 0.000 0.755 143 E HN 0.241 nan 8.360 nan 0.000 0.453 144 A N 0.145 122.978 122.820 0.023 0.000 1.933 144 A HA -0.146 4.151 4.320 -0.039 0.000 0.218 144 A C 2.092 179.797 177.584 0.201 0.000 1.175 144 A CA 1.423 53.415 52.037 -0.076 0.000 0.628 144 A CB -1.255 17.410 19.000 -0.557 0.000 0.814 144 A HN 0.576 nan 8.150 nan 0.000 0.444 145 W N 0.945 122.263 121.300 0.031 0.000 2.358 145 W HA -0.126 4.510 4.660 -0.040 0.000 0.303 145 W C 2.477 178.785 176.519 -0.351 0.000 1.208 145 W CA 1.372 58.752 57.345 0.058 0.000 1.274 145 W CB -0.532 29.005 29.460 0.129 0.000 1.138 145 W HN 0.429 nan 8.180 nan 0.000 0.515 146 R N 0.320 120.633 120.500 -0.312 0.000 2.083 146 R HA -0.228 4.089 4.340 -0.039 0.000 0.237 146 R C 2.160 178.225 176.300 -0.391 0.000 1.137 146 R CA 2.186 57.826 56.100 -0.767 0.000 0.951 146 R CB -0.702 29.500 30.300 -0.163 0.000 0.851 146 R HN 0.258 nan 8.270 nan 0.000 0.434 147 Q N 0.059 119.800 119.800 -0.098 0.000 2.170 147 Q HA -0.111 4.205 4.340 -0.039 0.000 0.203 147 Q C 1.746 177.734 176.000 -0.020 0.000 0.976 147 Q CA 1.260 57.058 55.803 -0.009 0.000 0.858 147 Q CB 0.043 28.858 28.738 0.130 0.000 0.907 147 Q HN 0.410 nan 8.270 nan 0.000 0.433 148 L N -0.543 120.678 121.223 -0.002 0.000 2.629 148 L HA 0.193 4.509 4.340 -0.039 0.000 0.230 148 L C 0.864 177.708 176.870 -0.043 0.000 1.151 148 L CA 0.158 55.017 54.840 0.033 0.000 0.924 148 L CB 0.014 42.155 42.059 0.137 0.000 1.137 148 L HN 0.353 nan 8.230 nan 0.000 0.457 149 G N -0.933 107.741 108.800 -0.211 0.000 2.160 149 G HA2 -0.363 3.574 3.960 -0.039 0.000 0.251 149 G HA3 -0.363 3.574 3.960 -0.039 0.000 0.251 149 G C 0.294 175.044 174.900 -0.250 0.000 1.008 149 G CA 0.075 45.041 45.100 -0.223 0.000 0.724 149 G HN 0.490 nan 8.290 nan 0.000 0.514 150 Y N -1.905 118.112 120.300 -0.471 0.000 3.305 150 Y HA -0.240 4.286 4.550 -0.040 0.000 0.212 150 Y C 1.299 176.923 175.900 -0.460 0.000 1.248 150 Y CA 0.770 58.133 58.100 -1.228 0.000 1.359 150 Y CB -1.312 36.572 38.460 -0.960 0.000 1.407 150 Y HN 0.445 nan 8.280 nan 0.000 0.572 151 K N 0.636 121.146 120.400 0.184 0.000 2.401 151 K HA 0.358 4.655 4.320 -0.039 0.000 0.278 151 K C 1.150 178.024 176.600 0.457 0.000 1.018 151 K CA 1.173 57.614 56.287 0.257 0.000 0.981 151 K CB 0.642 33.261 32.500 0.198 0.000 0.933 151 K HN 0.476 nan 8.250 nan 0.000 0.477 152 G N 0.978 109.955 108.800 0.296 0.000 2.213 152 G HA2 -0.255 3.682 3.960 -0.039 0.000 0.236 152 G HA3 -0.255 3.682 3.960 -0.039 0.000 0.236 152 G C 0.249 175.349 174.900 0.333 0.000 0.991 152 G CA -0.116 45.171 45.100 0.313 0.000 0.629 152 G HN 0.854 nan 8.290 nan 0.000 0.517 153 A N -0.187 122.802 122.820 0.281 0.000 2.407 153 A HA 0.808 5.105 4.320 -0.039 0.000 0.248 153 A C 0.598 178.225 177.584 0.071 0.000 1.082 153 A CA 0.663 52.783 52.037 0.138 0.000 0.785 153 A CB 0.862 19.733 19.000 -0.215 0.000 1.020 153 A HN 2.043 nan 8.150 nan 0.000 0.489 154 V N 0.332 120.283 119.914 0.061 0.000 3.087 154 V HA 0.497 4.594 4.120 -0.039 0.000 0.306 154 V C -0.280 175.822 176.094 0.013 0.000 1.187 154 V CA -1.302 61.017 62.300 0.032 0.000 0.999 154 V CB 1.522 33.373 31.823 0.047 0.000 1.049 154 V HN 0.913 nan 8.190 nan 0.000 0.431 155 N N 0.925 119.624 118.700 -0.002 0.000 2.294 155 N HA 0.382 5.099 4.740 -0.039 0.000 0.248 155 N C 0.214 175.724 175.510 -0.000 0.000 1.300 155 N CA -0.294 52.750 53.050 -0.010 0.000 0.925 155 N CB 0.810 39.288 38.487 -0.015 0.000 1.188 155 N HN 0.761 nan 8.380 nan 0.000 0.512 156 L N 0.000 121.219 121.223 -0.006 0.000 2.949 156 L HA 0.000 4.317 4.340 -0.039 0.000 0.249 156 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 156 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502