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 3l50_1_A DATA FIRST_RESID 5 DATA SEQUENCE SMVCEVDPEL TEKLRKFRFR KETDNAAIIM KVDKDRQMVV LEEEFQNISP DATA SEQUENCE EELKMELPER QPRFVVYSYK YVHDDGRVSY PLCFIFSSPV GCKPEQQMMY DATA SEQUENCE AGSKNRLVQT AELTKVFEIR TTDDLTEAWL QEKLSF 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.599 174.600 -0.002 0.000 1.055 5 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 5 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 6 M N 1.762 121.362 119.600 0.001 0.000 2.357 6 M HA 0.215 4.693 4.480 -0.004 0.000 0.266 6 M C 0.244 176.541 176.300 -0.006 0.000 1.095 6 M CA 0.925 56.227 55.300 0.003 0.000 1.156 6 M CB 0.361 32.970 32.600 0.014 0.000 1.365 6 M HN 0.507 nan 8.290 nan 0.000 0.447 7 V N 1.837 121.745 119.914 -0.009 0.000 2.644 7 V HA -0.168 3.949 4.120 -0.004 0.000 0.305 7 V C 0.137 176.214 176.094 -0.029 0.000 1.053 7 V CA -0.339 61.948 62.300 -0.021 0.000 1.186 7 V CB -0.834 30.973 31.823 -0.026 0.000 0.895 7 V HN 0.418 nan 8.190 nan 0.000 0.490 8 C N 4.960 124.236 119.300 -0.040 0.000 2.398 8 C HA 0.377 4.835 4.460 -0.004 0.000 0.364 8 C C 0.801 175.764 174.990 -0.046 0.000 1.219 8 C CA -0.820 58.172 59.018 -0.043 0.000 2.312 8 C CB 0.174 27.881 27.740 -0.055 0.000 2.428 8 C HN 0.903 nan 8.230 nan 0.000 0.564 9 E N 0.316 120.493 120.200 -0.038 0.000 2.371 9 E HA 0.372 4.720 4.350 -0.004 0.000 0.257 9 E C -0.896 175.680 176.600 -0.041 0.000 1.134 9 E CA -0.299 56.079 56.400 -0.037 0.000 0.919 9 E CB 0.633 30.316 29.700 -0.027 0.000 1.025 9 E HN 0.423 nan 8.360 nan 0.000 0.438 10 V N 1.826 121.715 119.914 -0.042 0.000 2.435 10 V HA 0.048 4.166 4.120 -0.004 0.000 0.290 10 V C -0.091 175.988 176.094 -0.025 0.000 1.030 10 V CA -0.898 61.378 62.300 -0.040 0.000 0.881 10 V CB 1.501 33.292 31.823 -0.053 0.000 0.983 10 V HN 0.629 nan 8.190 nan 0.000 0.445 11 D N 6.237 126.627 120.400 -0.018 0.000 2.533 11 D HA 0.046 4.683 4.640 -0.004 0.000 0.236 11 D C -1.545 174.749 176.300 -0.010 0.000 1.137 11 D CA -1.200 52.793 54.000 -0.011 0.000 0.867 11 D CB 1.707 42.503 40.800 -0.006 0.000 1.170 11 D HN 0.225 nan 8.370 nan 0.000 0.474 12 P HA -0.144 nan 4.420 nan 0.000 0.217 12 P C 1.138 178.438 177.300 -0.000 0.000 1.150 12 P CA 0.917 64.014 63.100 -0.005 0.000 0.832 12 P CB 0.166 31.864 31.700 -0.003 0.000 0.787 13 E N -0.310 119.890 120.200 0.000 0.000 2.106 13 E HA -0.170 4.178 4.350 -0.004 0.000 0.192 13 E C 1.934 178.536 176.600 0.003 0.000 0.984 13 E CA 0.913 57.315 56.400 0.003 0.000 0.806 13 E CB -1.326 28.375 29.700 0.002 0.000 0.750 13 E HN 0.108 nan 8.360 nan 0.000 0.458 14 L N 0.888 122.110 121.223 -0.002 0.000 2.093 14 L HA -0.029 4.309 4.340 -0.004 0.000 0.208 14 L C 2.545 179.412 176.870 -0.005 0.000 1.085 14 L CA 2.708 57.545 54.840 -0.005 0.000 0.755 14 L CB -1.109 40.946 42.059 -0.007 0.000 0.904 14 L HN 0.329 nan 8.230 nan 0.000 0.435 15 T N -0.354 114.197 114.554 -0.006 0.000 2.720 15 T HA -0.145 4.202 4.350 -0.004 0.000 0.268 15 T C 1.696 176.402 174.700 0.010 0.000 1.037 15 T CA 1.591 63.688 62.100 -0.005 0.000 1.144 15 T CB -0.185 68.678 68.868 -0.008 0.000 0.864 15 T HN 0.373 nan 8.240 nan 0.000 0.444 16 E N 1.220 121.429 120.200 0.015 0.000 2.152 16 E HA -0.015 4.333 4.350 -0.004 0.000 0.192 16 E C 2.239 178.863 176.600 0.041 0.000 0.983 16 E CA 0.776 57.193 56.400 0.028 0.000 0.818 16 E CB -0.168 29.548 29.700 0.026 0.000 0.758 16 E HN 0.499 nan 8.360 nan 0.000 0.467 17 K N 0.589 121.010 120.400 0.035 0.000 2.032 17 K HA -0.071 4.247 4.320 -0.004 0.000 0.209 17 K C 2.368 179.011 176.600 0.072 0.000 1.048 17 K CA 0.914 57.232 56.287 0.051 0.000 0.927 17 K CB -0.232 32.283 32.500 0.026 0.000 0.712 17 K HN 0.099 nan 8.250 nan 0.000 0.441 18 L N 0.467 121.709 121.223 0.031 0.000 2.083 18 L HA -0.170 4.167 4.340 -0.004 0.000 0.209 18 L C 2.548 179.462 176.870 0.073 0.000 1.083 18 L CA 1.193 56.051 54.840 0.031 0.000 0.752 18 L CB -0.350 41.704 42.059 -0.009 0.000 0.899 18 L HN 0.158 nan 8.230 nan 0.000 0.433 19 R N 0.207 120.738 120.500 0.052 0.000 2.092 19 R HA -0.192 4.146 4.340 -0.004 0.000 0.231 19 R C 2.338 178.684 176.300 0.078 0.000 1.119 19 R CA 1.431 57.560 56.100 0.049 0.000 0.970 19 R CB -0.180 30.152 30.300 0.053 0.000 0.864 19 R HN 0.257 nan 8.270 nan 0.000 0.440 20 K N 0.174 120.637 120.400 0.105 0.000 2.097 20 K HA -0.153 4.164 4.320 -0.004 0.000 0.205 20 K C 1.787 178.466 176.600 0.132 0.000 1.050 20 K CA 1.213 57.572 56.287 0.120 0.000 0.938 20 K CB -0.185 32.380 32.500 0.108 0.000 0.718 20 K HN 0.043 nan 8.250 nan 0.000 0.442 21 F N 1.884 121.826 119.950 -0.013 0.000 2.216 21 F HA -0.098 4.427 4.527 -0.002 0.000 0.300 21 F C 1.977 177.721 175.800 -0.094 0.000 1.085 21 F CA 1.331 59.317 58.000 -0.022 0.000 1.326 21 F CB 0.045 39.044 39.000 -0.001 0.000 1.027 21 F HN -0.017 nan 8.300 nan 0.000 0.497 22 R N -0.903 119.560 120.500 -0.061 0.000 2.133 22 R HA -0.214 4.124 4.340 -0.004 0.000 0.247 22 R C 0.606 176.533 176.300 -0.621 0.000 1.151 22 R CA 1.819 57.635 56.100 -0.475 0.000 0.971 22 R CB -0.500 29.182 30.300 -1.030 0.000 0.866 22 R HN 0.291 nan 8.270 nan 0.000 0.447 23 F N 0.368 120.306 119.950 -0.020 0.000 2.815 23 F HA 0.227 4.752 4.527 -0.004 0.000 0.335 23 F C 0.141 175.892 175.800 -0.083 0.000 1.179 23 F CA -0.907 57.066 58.000 -0.044 0.000 1.204 23 F CB 0.079 39.069 39.000 -0.018 0.000 1.050 23 F HN -0.132 nan 8.300 nan 0.000 0.510 24 R N 0.481 120.956 120.500 -0.041 0.000 2.623 24 R HA 0.170 4.508 4.340 -0.004 0.000 0.271 24 R C 0.429 176.666 176.300 -0.105 0.000 1.043 24 R CA -0.091 55.950 56.100 -0.097 0.000 1.083 24 R CB 0.734 30.887 30.300 -0.246 0.000 0.974 24 R HN -0.049 nan 8.270 nan 0.000 0.436 25 K N 1.283 121.629 120.400 -0.090 0.000 2.361 25 K HA 0.099 4.416 4.320 -0.004 0.000 0.194 25 K C -0.128 176.367 176.600 -0.175 0.000 1.032 25 K CA 0.385 56.601 56.287 -0.118 0.000 1.048 25 K CB 0.283 32.738 32.500 -0.075 0.000 0.842 25 K HN 0.607 nan 8.250 nan 0.000 0.526 26 E N 1.143 121.250 120.200 -0.155 0.000 2.413 26 E HA -0.033 4.314 4.350 -0.004 0.000 0.263 26 E C 1.097 177.539 176.600 -0.263 0.000 1.015 26 E CA 0.378 56.683 56.400 -0.158 0.000 0.916 26 E CB 0.835 30.482 29.700 -0.089 0.000 0.947 26 E HN 0.229 nan 8.360 nan 0.000 0.440 27 T N -1.983 112.406 114.554 -0.276 0.000 3.037 27 T HA 0.021 4.368 4.350 -0.004 0.000 0.252 27 T C 0.371 175.016 174.700 -0.091 0.000 1.073 27 T CA -0.355 61.491 62.100 -0.423 0.000 1.091 27 T CB 0.209 68.820 68.868 -0.428 0.000 0.935 27 T HN 0.110 nan 8.240 nan 0.000 0.488 28 D N 3.365 123.748 120.400 -0.028 0.000 2.488 28 D HA 0.110 4.747 4.640 -0.004 0.000 0.238 28 D C 0.004 176.352 176.300 0.079 0.000 1.138 28 D CA 0.030 54.062 54.000 0.053 0.000 0.873 28 D CB 0.263 41.102 40.800 0.064 0.000 1.183 28 D HN 0.148 nan 8.370 nan 0.000 0.458 29 N N 1.251 120.021 118.700 0.117 0.000 2.874 29 N HA 0.120 4.858 4.740 -0.004 0.000 0.316 29 N C -0.410 175.265 175.510 0.275 0.000 1.205 29 N CA -0.007 53.120 53.050 0.129 0.000 1.180 29 N CB -0.384 38.220 38.487 0.194 0.000 1.450 29 N HN 0.314 nan 8.380 nan 0.000 0.528 30 A N 0.572 123.554 122.820 0.269 0.000 2.440 30 A HA 0.629 4.946 4.320 -0.004 0.000 0.251 30 A C 0.303 178.234 177.584 0.578 0.000 1.089 30 A CA -0.451 51.825 52.037 0.397 0.000 0.779 30 A CB 0.428 19.657 19.000 0.382 0.000 1.022 30 A HN 0.454 nan 8.150 nan 0.000 0.492 31 A N 2.426 125.564 122.820 0.529 0.000 2.371 31 A HA 0.708 5.025 4.320 -0.004 0.000 0.311 31 A C -0.611 177.117 177.584 0.239 0.000 1.068 31 A CA -0.450 51.854 52.037 0.445 0.000 0.744 31 A CB 0.785 20.013 19.000 0.381 0.000 1.239 31 A HN 0.739 nan 8.150 nan 0.000 0.435 32 I N 3.281 123.874 120.570 0.037 0.000 2.354 32 I HA 0.328 4.495 4.170 -0.004 0.000 0.286 32 I C -0.775 175.328 176.117 -0.023 0.000 1.007 32 I CA -0.154 61.117 61.300 -0.048 0.000 1.167 32 I CB 1.259 39.136 38.000 -0.205 0.000 1.320 32 I HN 0.493 nan 8.210 nan 0.000 0.458 33 I N 6.987 127.574 120.570 0.028 0.000 2.336 33 I HA 0.437 4.605 4.170 -0.004 0.000 0.292 33 I C -0.253 175.894 176.117 0.050 0.000 0.991 33 I CA -0.341 60.988 61.300 0.047 0.000 1.227 33 I CB 1.365 39.419 38.000 0.090 0.000 1.366 33 I HN 0.456 nan 8.210 nan 0.000 0.466 34 M N 6.897 126.556 119.600 0.099 0.000 2.535 34 M HA 0.505 4.982 4.480 -0.004 0.000 0.314 34 M C -0.648 175.794 176.300 0.236 0.000 1.153 34 M CA -0.626 54.768 55.300 0.157 0.000 0.924 34 M CB 2.524 35.241 32.600 0.195 0.000 1.710 34 M HN 0.488 nan 8.290 nan 0.000 0.451 35 K N 0.375 120.898 120.400 0.205 0.000 2.433 35 K HA 0.804 5.121 4.320 -0.004 0.000 0.252 35 K C -1.505 175.154 176.600 0.097 0.000 1.015 35 K CA -1.000 55.431 56.287 0.240 0.000 0.860 35 K CB 1.731 34.343 32.500 0.187 0.000 1.359 35 K HN 0.432 nan 8.250 nan 0.000 0.452 36 V N 1.718 121.577 119.914 -0.093 0.000 2.498 36 V HA 0.083 4.200 4.120 -0.004 0.000 0.279 36 V C -0.360 175.704 176.094 -0.050 0.000 1.048 36 V CA -0.401 61.779 62.300 -0.201 0.000 0.967 36 V CB 1.180 32.693 31.823 -0.517 0.000 0.988 36 V HN 0.810 nan 8.190 nan 0.000 0.473 37 D N 4.767 125.148 120.400 -0.032 0.000 2.380 37 D HA 0.278 4.916 4.640 -0.004 0.000 0.230 37 D C 0.950 177.239 176.300 -0.018 0.000 1.154 37 D CA 0.029 54.024 54.000 -0.009 0.000 0.859 37 D CB 1.694 42.492 40.800 -0.003 0.000 1.045 37 D HN 0.612 nan 8.370 nan 0.000 0.495 38 K N 3.628 124.024 120.400 -0.007 0.000 2.147 38 K HA -0.155 4.162 4.320 -0.004 0.000 0.205 38 K C 1.320 177.918 176.600 -0.004 0.000 1.049 38 K CA 1.513 57.797 56.287 -0.006 0.000 0.936 38 K CB -0.416 32.093 32.500 0.014 0.000 0.722 38 K HN 0.525 nan 8.250 nan 0.000 0.446 39 D N -0.123 120.277 120.400 -0.000 0.000 2.123 39 D HA -0.066 4.572 4.640 -0.004 0.000 0.200 39 D C 2.059 178.357 176.300 -0.004 0.000 0.976 39 D CA 0.953 54.953 54.000 -0.000 0.000 0.831 39 D CB -0.066 40.735 40.800 0.002 0.000 0.974 39 D HN 0.441 nan 8.370 nan 0.000 0.469 40 R N 0.271 120.767 120.500 -0.006 0.000 2.276 40 R HA 0.052 4.390 4.340 -0.004 0.000 0.203 40 R C 0.261 176.553 176.300 -0.014 0.000 1.017 40 R CA 0.066 56.161 56.100 -0.009 0.000 1.010 40 R CB 0.124 30.419 30.300 -0.008 0.000 0.900 40 R HN 0.084 nan 8.270 nan 0.000 0.469 41 Q N 0.029 119.818 119.800 -0.019 0.000 2.452 41 Q HA -0.213 4.125 4.340 -0.004 0.000 0.318 41 Q C -1.036 174.946 176.000 -0.030 0.000 1.386 41 Q CA 0.918 56.705 55.803 -0.026 0.000 0.872 41 Q CB -0.968 27.759 28.738 -0.019 0.000 1.151 41 Q HN 0.221 nan 8.270 nan 0.000 0.417 42 M N -0.456 119.124 119.600 -0.033 0.000 2.324 42 M HA 0.374 4.851 4.480 -0.004 0.000 0.288 42 M C -1.086 175.196 176.300 -0.029 0.000 1.097 42 M CA -0.524 54.759 55.300 -0.028 0.000 0.928 42 M CB 1.969 34.559 32.600 -0.018 0.000 1.648 42 M HN -0.082 nan 8.290 nan 0.000 0.460 43 V N 5.548 125.447 119.914 -0.024 0.000 2.530 43 V HA 0.604 4.721 4.120 -0.004 0.000 0.282 43 V C -0.287 175.816 176.094 0.015 0.000 1.048 43 V CA -0.349 61.955 62.300 0.007 0.000 0.997 43 V CB 0.719 32.550 31.823 0.012 0.000 0.987 43 V HN 0.760 nan 8.190 nan 0.000 0.477 44 V N 3.529 123.464 119.914 0.035 0.000 3.040 44 V HA 0.691 4.808 4.120 -0.004 0.000 0.312 44 V C -0.448 175.669 176.094 0.038 0.000 1.115 44 V CA -1.412 60.903 62.300 0.025 0.000 0.998 44 V CB 1.845 33.677 31.823 0.015 0.000 1.042 44 V HN 0.649 nan 8.190 nan 0.000 0.433 45 L N 1.766 123.000 121.223 0.017 0.000 2.559 45 L HA 0.224 4.561 4.340 -0.004 0.000 0.282 45 L C 1.202 178.079 176.870 0.011 0.000 1.232 45 L CA 1.293 56.138 54.840 0.008 0.000 0.885 45 L CB 0.252 42.304 42.059 -0.013 0.000 1.131 45 L HN 1.076 nan 8.230 nan 0.000 0.498 46 E N 2.946 123.154 120.200 0.013 0.000 2.152 46 E HA 0.108 4.455 4.350 -0.004 0.000 0.195 46 E C -0.514 176.061 176.600 -0.041 0.000 0.934 46 E CA 0.525 56.927 56.400 0.004 0.000 0.869 46 E CB 0.352 30.070 29.700 0.031 0.000 0.842 46 E HN 0.816 nan 8.360 nan 0.000 0.472 47 E N -0.090 120.067 120.200 -0.072 0.000 2.407 47 E HA 0.333 4.681 4.350 -0.004 0.000 0.279 47 E C -1.217 175.238 176.600 -0.242 0.000 1.012 47 E CA -0.825 55.453 56.400 -0.204 0.000 0.800 47 E CB 1.718 31.245 29.700 -0.289 0.000 1.276 47 E HN 0.056 nan 8.360 nan 0.000 0.452 48 E N 1.782 121.761 120.200 -0.368 0.000 2.272 48 E HA 0.480 4.827 4.350 -0.004 0.000 0.269 48 E C -1.763 174.572 176.600 -0.442 0.000 0.877 48 E CA -0.762 55.486 56.400 -0.254 0.000 0.755 48 E CB 1.408 31.053 29.700 -0.091 0.000 1.192 48 E HN 0.380 nan 8.360 nan 0.000 0.422 49 F N 2.482 122.481 119.950 0.082 0.000 2.495 49 F HA 0.198 4.724 4.527 -0.003 0.000 0.327 49 F C 1.227 177.103 175.800 0.126 0.000 1.103 49 F CA -0.663 57.393 58.000 0.094 0.000 0.949 49 F CB 1.914 40.971 39.000 0.094 0.000 1.142 49 F HN 0.517 nan 8.300 nan 0.000 0.457 50 Q N 1.751 121.709 119.800 0.264 0.000 2.167 50 Q HA -0.073 4.264 4.340 -0.004 0.000 0.202 50 Q C -0.323 175.807 176.000 0.217 0.000 0.970 50 Q CA 1.611 57.533 55.803 0.199 0.000 0.855 50 Q CB 0.030 28.851 28.738 0.137 0.000 0.911 50 Q HN 0.595 nan 8.270 nan 0.000 0.438 51 N N -0.422 118.424 118.700 0.243 0.000 2.812 51 N HA 0.304 5.042 4.740 -0.004 0.000 0.262 51 N C -2.160 173.464 175.510 0.191 0.000 1.241 51 N CA -0.219 52.952 53.050 0.203 0.000 0.854 51 N CB 0.738 39.309 38.487 0.141 0.000 1.506 51 N HN 0.249 nan 8.380 nan 0.000 0.576 52 I N 1.953 122.661 120.570 0.230 0.000 2.656 52 I HA 0.534 4.702 4.170 -0.004 0.000 0.292 52 I C -0.192 176.048 176.117 0.205 0.000 1.144 52 I CA -0.539 60.829 61.300 0.113 0.000 1.038 52 I CB 1.755 39.699 38.000 -0.094 0.000 1.244 52 I HN 0.607 nan 8.210 nan 0.000 0.420 53 S N 6.075 121.837 115.700 0.103 0.000 2.614 53 S HA 0.448 4.916 4.470 -0.004 0.000 0.265 53 S C -2.106 172.539 174.600 0.074 0.000 1.303 53 S CA -0.858 57.434 58.200 0.153 0.000 1.000 53 S CB 1.128 64.373 63.200 0.076 0.000 0.935 53 S HN 0.504 nan 8.310 nan 0.000 0.551 54 P HA -0.091 nan 4.420 nan 0.000 0.216 54 P C 1.415 178.652 177.300 -0.106 0.000 1.150 54 P CA 1.315 64.385 63.100 -0.050 0.000 0.837 54 P CB 0.038 31.722 31.700 -0.026 0.000 0.786 55 E N 0.331 120.491 120.200 -0.067 0.000 2.051 55 E HA -0.225 4.123 4.350 -0.004 0.000 0.192 55 E C 1.846 178.377 176.600 -0.114 0.000 0.991 55 E CA 1.253 57.603 56.400 -0.084 0.000 0.799 55 E CB -0.366 29.301 29.700 -0.055 0.000 0.748 55 E HN 0.217 nan 8.360 nan 0.000 0.449 56 E N 0.115 120.246 120.200 -0.116 0.000 2.097 56 E HA -0.226 4.121 4.350 -0.004 0.000 0.196 56 E C 2.114 178.564 176.600 -0.251 0.000 1.000 56 E CA 1.179 57.477 56.400 -0.169 0.000 0.804 56 E CB -0.154 29.445 29.700 -0.168 0.000 0.740 56 E HN 0.241 nan 8.360 nan 0.000 0.454 57 L N 1.725 122.783 121.223 -0.275 0.000 2.027 57 L HA -0.187 4.151 4.340 -0.004 0.000 0.206 57 L C 2.195 178.920 176.870 -0.241 0.000 1.074 57 L CA 1.837 56.482 54.840 -0.325 0.000 0.745 57 L CB -0.435 41.353 42.059 -0.453 0.000 0.898 57 L HN -0.075 nan 8.230 nan 0.000 0.433 58 K N -0.266 120.007 120.400 -0.213 0.000 2.044 58 K HA -0.243 4.074 4.320 -0.004 0.000 0.210 58 K C 1.980 178.487 176.600 -0.155 0.000 1.049 58 K CA 2.456 58.633 56.287 -0.183 0.000 0.927 58 K CB -0.363 32.036 32.500 -0.169 0.000 0.713 58 K HN 0.433 nan 8.250 nan 0.000 0.443 59 M N 0.705 120.218 119.600 -0.145 0.000 2.213 59 M HA -0.122 4.355 4.480 -0.004 0.000 0.263 59 M C 1.892 178.129 176.300 -0.105 0.000 1.062 59 M CA 1.313 56.543 55.300 -0.117 0.000 1.105 59 M CB -0.185 32.352 32.600 -0.106 0.000 1.385 59 M HN 0.084 nan 8.290 nan 0.000 0.417 60 E N 0.697 120.820 120.200 -0.129 0.000 2.107 60 E HA 0.041 4.389 4.350 -0.004 0.000 0.191 60 E C 0.852 177.425 176.600 -0.045 0.000 0.982 60 E CA 0.517 56.874 56.400 -0.072 0.000 0.809 60 E CB -0.263 29.387 29.700 -0.085 0.000 0.756 60 E HN 0.477 nan 8.360 nan 0.000 0.459 61 L N 3.611 124.785 121.223 -0.081 0.000 2.485 61 L HA 0.060 4.398 4.340 -0.004 0.000 0.275 61 L C -1.910 174.909 176.870 -0.085 0.000 1.207 61 L CA -1.501 53.290 54.840 -0.082 0.000 0.855 61 L CB -0.205 41.782 42.059 -0.120 0.000 1.114 61 L HN -0.077 nan 8.230 nan 0.000 0.485 62 P HA 0.037 nan 4.420 nan 0.000 0.268 62 P C -0.130 177.102 177.300 -0.114 0.000 1.204 62 P CA -0.091 62.957 63.100 -0.087 0.000 0.768 62 P CB 0.727 32.376 31.700 -0.085 0.000 0.842 63 E N 1.699 121.837 120.200 -0.102 0.000 2.208 63 E HA -0.095 4.253 4.350 -0.004 0.000 0.193 63 E C 1.039 177.566 176.600 -0.121 0.000 0.988 63 E CA 0.884 57.216 56.400 -0.113 0.000 0.828 63 E CB 0.092 29.736 29.700 -0.093 0.000 0.763 63 E HN 0.419 nan 8.360 nan 0.000 0.478 64 R N -0.169 120.263 120.500 -0.113 0.000 2.590 64 R HA 0.211 4.549 4.340 -0.004 0.000 0.410 64 R C -0.436 175.790 176.300 -0.123 0.000 1.010 64 R CA -0.009 56.025 56.100 -0.111 0.000 1.155 64 R CB 0.820 31.071 30.300 -0.081 0.000 1.455 64 R HN -0.006 nan 8.270 nan 0.000 0.567 65 Q N -0.012 119.695 119.800 -0.154 0.000 2.451 65 Q HA 0.435 4.772 4.340 -0.004 0.000 0.281 65 Q C -2.726 173.078 176.000 -0.328 0.000 1.099 65 Q CA -2.249 53.434 55.803 -0.201 0.000 0.806 65 Q CB 2.899 31.555 28.738 -0.137 0.000 1.419 65 Q HN -0.095 nan 8.270 nan 0.000 0.427 66 P HA 0.365 nan 4.420 nan 0.000 0.279 66 P C -1.139 175.676 177.300 -0.807 0.000 1.252 66 P CA -0.582 62.053 63.100 -0.774 0.000 0.811 66 P CB 0.855 31.901 31.700 -1.090 0.000 1.035 67 R N 0.628 120.826 120.500 -0.504 0.000 2.680 67 R HA 0.488 4.826 4.340 -0.004 0.000 0.269 67 R C -1.018 175.200 176.300 -0.138 0.000 1.026 67 R CA -0.610 55.349 56.100 -0.235 0.000 0.889 67 R CB 0.876 31.118 30.300 -0.097 0.000 1.241 67 R HN 0.364 nan 8.270 nan 0.000 0.463 68 F N 0.408 120.473 119.950 0.190 0.000 2.399 68 F HA 0.579 5.102 4.527 -0.007 0.000 0.334 68 F C 0.465 176.150 175.800 -0.192 0.000 1.097 68 F CA -0.797 57.188 58.000 -0.025 0.000 1.076 68 F CB 1.397 40.388 39.000 -0.014 0.000 1.162 68 F HN -0.043 nan 8.300 nan 0.000 0.495 69 V N 3.033 122.820 119.914 -0.212 0.000 2.638 69 V HA 0.558 4.676 4.120 -0.004 0.000 0.306 69 V C -0.693 175.204 176.094 -0.328 0.000 1.052 69 V CA -1.074 61.116 62.300 -0.184 0.000 0.885 69 V CB 1.818 33.603 31.823 -0.064 0.000 0.999 69 V HN 0.646 nan 8.190 nan 0.000 0.424 70 V N 2.154 121.923 119.914 -0.242 0.000 2.472 70 V HA 0.779 4.897 4.120 -0.004 0.000 0.290 70 V C -1.149 174.975 176.094 0.051 0.000 1.037 70 V CA -0.582 61.612 62.300 -0.178 0.000 0.908 70 V CB 1.483 33.044 31.823 -0.436 0.000 0.985 70 V HN 0.801 nan 8.190 nan 0.000 0.454 71 Y N 2.928 123.342 120.300 0.190 0.000 2.421 71 Y HA 0.667 5.214 4.550 -0.005 0.000 0.339 71 Y C -0.164 176.033 175.900 0.494 0.000 0.996 71 Y CA -0.829 57.482 58.100 0.351 0.000 1.046 71 Y CB 2.211 40.822 38.460 0.251 0.000 1.226 71 Y HN 0.946 nan 8.280 nan 0.000 0.445 72 S N 6.095 121.850 115.700 0.091 0.000 2.457 72 S HA 0.430 4.898 4.470 -0.004 0.000 0.289 72 S C -1.745 172.570 174.600 -0.474 0.000 1.163 72 S CA -0.256 57.877 58.200 -0.113 0.000 1.078 72 S CB 0.051 63.206 63.200 -0.074 0.000 0.987 72 S HN 0.546 nan 8.310 nan 0.000 0.482 73 Y N 5.053 125.125 120.300 -0.379 0.000 2.328 73 Y HA 0.409 4.957 4.550 -0.004 0.000 0.333 73 Y C -0.157 175.693 175.900 -0.084 0.000 0.958 73 Y CA -1.046 56.864 58.100 -0.317 0.000 1.167 73 Y CB 0.900 39.238 38.460 -0.203 0.000 1.151 73 Y HN 0.698 nan 8.280 nan 0.000 0.470 74 K N 7.011 127.041 120.400 -0.618 0.000 2.402 74 K HA 0.040 4.358 4.320 -0.004 0.000 0.285 74 K C -1.644 174.282 176.600 -1.125 0.000 1.054 74 K CA 0.006 55.869 56.287 -0.707 0.000 1.001 74 K CB 0.109 32.399 32.500 -0.350 0.000 0.946 74 K HN 0.885 nan 8.250 nan 0.000 0.473 75 Y N 5.310 125.050 120.300 -0.934 0.000 2.478 75 Y HA 0.252 4.799 4.550 -0.004 0.000 0.329 75 Y C -0.920 174.666 175.900 -0.523 0.000 0.967 75 Y CA -1.340 56.328 58.100 -0.721 0.000 1.255 75 Y CB 0.956 39.151 38.460 -0.442 0.000 1.103 75 Y HN 0.208 nan 8.280 nan 0.000 0.497 76 V N 6.444 126.309 119.914 -0.082 0.000 2.432 76 V HA 0.117 4.235 4.120 -0.004 0.000 0.271 76 V C 0.303 176.437 176.094 0.067 0.000 1.046 76 V CA -0.300 61.995 62.300 -0.008 0.000 0.945 76 V CB 0.140 31.943 31.823 -0.034 0.000 0.992 76 V HN 0.733 nan 8.190 nan 0.000 0.471 77 H N 4.139 123.263 119.070 0.091 0.000 2.505 77 H HA 0.111 4.665 4.556 -0.004 0.000 0.355 77 H C 1.065 176.424 175.328 0.053 0.000 1.179 77 H CA 0.023 56.125 56.048 0.091 0.000 1.343 77 H CB 1.314 31.023 29.762 -0.090 0.000 1.501 77 H HN 0.869 nan 8.280 nan 0.000 0.569 78 D N 1.211 121.708 120.400 0.162 0.000 2.218 78 D HA -0.246 4.391 4.640 -0.004 0.000 0.194 78 D C 0.627 176.966 176.300 0.065 0.000 1.007 78 D CA 1.837 55.891 54.000 0.090 0.000 0.879 78 D CB -0.194 40.651 40.800 0.075 0.000 0.918 78 D HN 0.671 nan 8.370 nan 0.000 0.449 79 D N -1.532 118.908 120.400 0.067 0.000 2.342 79 D HA 0.201 4.838 4.640 -0.004 0.000 0.221 79 D C 1.688 178.002 176.300 0.023 0.000 1.101 79 D CA 0.608 54.626 54.000 0.029 0.000 0.837 79 D CB 0.090 40.891 40.800 0.002 0.000 0.938 79 D HN 0.471 nan 8.370 nan 0.000 0.508 80 G N 0.835 109.662 108.800 0.045 0.000 2.225 80 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.254 80 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.254 80 G C 0.494 175.408 174.900 0.023 0.000 0.988 80 G CA 0.158 45.276 45.100 0.030 0.000 0.625 80 G HN 0.676 nan 8.290 nan 0.000 0.527 81 R N 0.498 121.003 120.500 0.009 0.000 2.640 81 R HA 0.426 4.764 4.340 -0.004 0.000 0.270 81 R C -0.068 176.262 176.300 0.050 0.000 1.024 81 R CA 0.647 56.721 56.100 -0.044 0.000 1.085 81 R CB 0.483 30.656 30.300 -0.211 0.000 0.963 81 R HN 0.394 nan 8.270 nan 0.000 0.426 82 V N 4.466 124.369 119.914 -0.018 0.000 2.540 82 V HA 0.500 4.618 4.120 -0.004 0.000 0.302 82 V C -0.618 175.375 176.094 -0.169 0.000 1.035 82 V CA -0.448 61.800 62.300 -0.088 0.000 0.873 82 V CB 1.671 33.398 31.823 -0.160 0.000 0.992 82 V HN 1.026 nan 8.190 nan 0.000 0.428 83 S N 3.234 118.793 115.700 -0.236 0.000 2.634 83 S HA 0.790 5.257 4.470 -0.004 0.000 0.296 83 S C -1.282 173.057 174.600 -0.434 0.000 1.104 83 S CA -0.714 57.364 58.200 -0.203 0.000 0.920 83 S CB 1.756 64.934 63.200 -0.037 0.000 1.111 83 S HN 0.499 nan 8.310 nan 0.000 0.493 84 Y N 1.103 121.393 120.300 -0.016 0.000 2.562 84 Y HA 0.400 4.947 4.550 -0.004 0.000 0.363 84 Y C -2.382 173.514 175.900 -0.007 0.000 0.991 84 Y CA -1.888 56.185 58.100 -0.046 0.000 1.121 84 Y CB 0.548 38.962 38.460 -0.075 0.000 1.159 84 Y HN 0.506 nan 8.280 nan 0.000 0.651 85 P HA 0.175 nan 4.420 nan 0.000 0.272 85 P C -0.459 176.935 177.300 0.156 0.000 1.223 85 P CA 0.038 63.232 63.100 0.158 0.000 0.784 85 P CB 1.812 33.642 31.700 0.216 0.000 0.923 86 L N 1.882 123.189 121.223 0.140 0.000 2.334 86 L HA 0.654 4.992 4.340 -0.004 0.000 0.273 86 L C 0.506 177.500 176.870 0.207 0.000 1.013 86 L CA -0.751 54.200 54.840 0.186 0.000 0.816 86 L CB 1.721 43.877 42.059 0.162 0.000 1.278 86 L HN 0.604 nan 8.230 nan 0.000 0.431 87 C N -0.089 119.370 119.300 0.266 0.000 3.173 87 C HA 0.643 5.101 4.460 -0.004 0.000 0.310 87 C C -0.848 174.274 174.990 0.220 0.000 1.306 87 C CA -1.170 57.941 59.018 0.155 0.000 1.426 87 C CB 1.295 29.150 27.740 0.192 0.000 1.800 87 C HN 0.707 nan 8.230 nan 0.000 0.470 88 F N 1.843 121.769 119.950 -0.039 0.000 2.427 88 F HA 0.825 5.348 4.527 -0.007 0.000 0.346 88 F C -0.456 175.422 175.800 0.129 0.000 1.120 88 F CA -0.832 57.193 58.000 0.041 0.000 1.033 88 F CB 0.742 39.726 39.000 -0.026 0.000 1.126 88 F HN 0.598 nan 8.300 nan 0.000 0.462 89 I N 7.008 127.570 120.570 -0.012 0.000 2.436 89 I HA 0.233 4.401 4.170 -0.004 0.000 0.289 89 I C -1.330 174.920 176.117 0.222 0.000 1.010 89 I CA -0.879 60.585 61.300 0.274 0.000 1.098 89 I CB 1.716 39.897 38.000 0.302 0.000 1.266 89 I HN 0.451 nan 8.210 nan 0.000 0.434 90 F N 6.443 126.567 119.950 0.291 0.000 2.313 90 F HA 0.370 4.896 4.527 -0.002 0.000 0.369 90 F C 0.351 176.203 175.800 0.087 0.000 1.109 90 F CA -0.994 57.171 58.000 0.275 0.000 1.132 90 F CB 1.075 40.355 39.000 0.467 0.000 1.291 90 F HN 0.323 nan 8.300 nan 0.000 0.496 91 S N 4.442 120.126 115.700 -0.026 0.000 2.422 91 S HA 0.269 4.736 4.470 -0.004 0.000 0.283 91 S C 0.104 174.348 174.600 -0.594 0.000 1.163 91 S CA -0.115 57.915 58.200 -0.283 0.000 1.054 91 S CB -0.044 63.030 63.200 -0.210 0.000 0.967 91 S HN 0.649 nan 8.310 nan 0.000 0.499 92 S N 6.791 122.058 115.700 -0.721 0.000 2.130 92 S HA 0.446 4.914 4.470 -0.004 0.000 0.165 92 S C -2.793 171.559 174.600 -0.413 0.000 1.677 92 S CA -1.550 56.192 58.200 -0.764 0.000 1.227 92 S CB 0.208 62.727 63.200 -1.136 0.000 1.115 92 S HN 0.534 nan 8.310 nan 0.000 0.452 93 P HA 0.073 nan 4.420 nan 0.000 0.267 93 P C -0.284 176.910 177.300 -0.177 0.000 1.209 93 P CA -0.155 62.809 63.100 -0.227 0.000 0.763 93 P CB 0.520 32.099 31.700 -0.202 0.000 0.816 94 V N 3.445 123.272 119.914 -0.144 0.000 2.617 94 V HA 0.217 4.334 4.120 -0.004 0.000 0.304 94 V C 1.768 177.805 176.094 -0.095 0.000 1.040 94 V CA 1.939 64.176 62.300 -0.104 0.000 1.149 94 V CB -0.459 31.313 31.823 -0.086 0.000 0.914 94 V HN 1.044 nan 8.190 nan 0.000 0.487 95 G N 2.927 111.681 108.800 -0.077 0.000 2.259 95 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.217 95 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.217 95 G C 0.395 175.253 174.900 -0.070 0.000 1.001 95 G CA -0.121 44.938 45.100 -0.068 0.000 0.627 95 G HN 0.818 nan 8.290 nan 0.000 0.501 96 C N 2.063 121.309 119.300 -0.089 0.000 2.703 96 C HA 0.612 5.070 4.460 -0.004 0.000 0.411 96 C C 1.432 176.392 174.990 -0.050 0.000 1.290 96 C CA 0.381 59.348 59.018 -0.085 0.000 2.054 96 C CB 0.204 27.870 27.740 -0.123 0.000 2.732 96 C HN 1.065 nan 8.230 nan 0.000 0.650 97 K N 3.572 123.953 120.400 -0.031 0.000 2.436 97 K HA 0.173 4.490 4.320 -0.004 0.000 0.275 97 K C -1.087 175.516 176.600 0.005 0.000 0.999 97 K CA -0.484 55.798 56.287 -0.009 0.000 0.980 97 K CB -0.827 31.675 32.500 0.004 0.000 0.919 97 K HN 0.719 nan 8.250 nan 0.000 0.484 98 P HA -0.200 nan 4.420 nan 0.000 0.217 98 P C 1.449 178.776 177.300 0.046 0.000 1.150 98 P CA 1.897 65.011 63.100 0.024 0.000 0.832 98 P CB 0.115 31.826 31.700 0.019 0.000 0.787 99 E N 0.706 120.933 120.200 0.044 0.000 2.106 99 E HA -0.250 4.097 4.350 -0.004 0.000 0.192 99 E C 2.115 178.768 176.600 0.088 0.000 0.984 99 E CA 1.708 58.142 56.400 0.057 0.000 0.806 99 E CB -1.439 28.287 29.700 0.043 0.000 0.750 99 E HN 0.336 nan 8.360 nan 0.000 0.458 100 Q N -0.009 119.845 119.800 0.090 0.000 2.050 100 Q HA -0.259 4.078 4.340 -0.004 0.000 0.202 100 Q C 2.460 178.592 176.000 0.220 0.000 0.980 100 Q CA 2.609 58.500 55.803 0.148 0.000 0.840 100 Q CB -0.158 28.631 28.738 0.085 0.000 0.898 100 Q HN 0.630 nan 8.270 nan 0.000 0.424 101 Q N 0.037 119.913 119.800 0.127 0.000 2.079 101 Q HA -0.186 4.152 4.340 -0.004 0.000 0.200 101 Q C 2.008 178.156 176.000 0.247 0.000 0.974 101 Q CA 2.115 58.007 55.803 0.148 0.000 0.840 101 Q CB -0.571 28.196 28.738 0.049 0.000 0.898 101 Q HN 0.555 nan 8.270 nan 0.000 0.430 102 M N -0.684 119.019 119.600 0.172 0.000 2.108 102 M HA -0.168 4.310 4.480 -0.004 0.000 0.261 102 M C 2.217 178.616 176.300 0.165 0.000 1.066 102 M CA 2.046 57.437 55.300 0.152 0.000 1.107 102 M CB -0.091 32.568 32.600 0.098 0.000 1.356 102 M HN 0.528 nan 8.290 nan 0.000 0.406 103 M N -0.739 118.961 119.600 0.166 0.000 2.117 103 M HA -0.238 4.239 4.480 -0.004 0.000 0.262 103 M C 1.722 178.093 176.300 0.118 0.000 1.065 103 M CA 1.865 57.231 55.300 0.111 0.000 1.114 103 M CB -0.250 32.391 32.600 0.067 0.000 1.361 103 M HN 0.286 nan 8.290 nan 0.000 0.408 104 Y N -0.033 120.340 120.300 0.122 0.000 2.145 104 Y HA -0.157 4.395 4.550 0.003 0.000 0.286 104 Y C 2.583 178.570 175.900 0.146 0.000 1.145 104 Y CA 1.701 59.888 58.100 0.145 0.000 1.148 104 Y CB -1.022 37.491 38.460 0.088 0.000 0.981 104 Y HN 0.363 nan 8.280 nan 0.000 0.507 105 A N 0.119 123.152 122.820 0.356 0.000 1.917 105 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 105 A C 2.549 180.199 177.584 0.110 0.000 1.182 105 A CA 2.028 54.207 52.037 0.237 0.000 0.633 105 A CB -1.572 17.591 19.000 0.271 0.000 0.819 105 A HN 0.494 nan 8.150 nan 0.000 0.448 106 G N -1.717 107.146 108.800 0.104 0.000 2.471 106 G HA2 0.029 3.987 3.960 -0.004 0.000 0.219 106 G HA3 0.029 3.987 3.960 -0.004 0.000 0.219 106 G C 1.471 176.375 174.900 0.007 0.000 1.125 106 G CA 1.194 46.322 45.100 0.047 0.000 0.775 106 G HN 0.507 nan 8.290 nan 0.000 0.548 107 S N -0.728 114.985 115.700 0.020 0.000 2.524 107 S HA 0.148 4.615 4.470 -0.004 0.000 0.215 107 S C 1.860 176.352 174.600 -0.179 0.000 0.986 107 S CA -0.014 58.156 58.200 -0.051 0.000 0.911 107 S CB 0.404 63.589 63.200 -0.026 0.000 0.805 107 S HN 0.480 nan 8.310 nan 0.000 0.501 108 K N 2.488 122.800 120.400 -0.148 0.000 2.009 108 K HA -0.176 4.141 4.320 -0.004 0.000 0.210 108 K C 1.898 178.267 176.600 -0.386 0.000 1.049 108 K CA 1.737 57.823 56.287 -0.335 0.000 0.929 108 K CB -0.225 32.121 32.500 -0.256 0.000 0.714 108 K HN 0.188 nan 8.250 nan 0.000 0.440 109 N N 0.787 119.342 118.700 -0.242 0.000 2.120 109 N HA -0.184 4.554 4.740 -0.004 0.000 0.188 109 N C 1.879 177.245 175.510 -0.239 0.000 1.024 109 N CA 1.339 54.252 53.050 -0.228 0.000 0.852 109 N CB -0.090 38.318 38.487 -0.132 0.000 1.003 109 N HN 0.216 nan 8.380 nan 0.000 0.424 110 R N -0.243 120.134 120.500 -0.205 0.000 2.083 110 R HA -0.120 4.218 4.340 -0.004 0.000 0.237 110 R C 2.013 178.179 176.300 -0.224 0.000 1.137 110 R CA 1.347 57.340 56.100 -0.178 0.000 0.951 110 R CB -0.530 29.688 30.300 -0.136 0.000 0.851 110 R HN 0.281 nan 8.270 nan 0.000 0.434 111 L N 0.570 121.605 121.223 -0.313 0.000 2.056 111 L HA -0.112 4.225 4.340 -0.004 0.000 0.207 111 L C 2.203 178.863 176.870 -0.350 0.000 1.078 111 L CA 1.351 56.001 54.840 -0.317 0.000 0.749 111 L CB -0.322 41.448 42.059 -0.482 0.000 0.901 111 L HN 0.045 nan 8.230 nan 0.000 0.433 112 V N -0.605 118.944 119.914 -0.608 0.000 2.255 112 V HA -0.325 3.793 4.120 -0.004 0.000 0.247 112 V C 2.648 178.532 176.094 -0.349 0.000 1.051 112 V CA 1.789 63.653 62.300 -0.728 0.000 1.018 112 V CB -0.632 30.727 31.823 -0.775 0.000 0.641 112 V HN 0.512 nan 8.190 nan 0.000 0.445 113 Q N -0.383 119.261 119.800 -0.260 0.000 2.170 113 Q HA -0.157 4.181 4.340 -0.004 0.000 0.203 113 Q C 2.327 178.257 176.000 -0.116 0.000 0.976 113 Q CA 2.059 57.767 55.803 -0.157 0.000 0.858 113 Q CB -0.793 27.869 28.738 -0.127 0.000 0.907 113 Q HN 0.689 nan 8.270 nan 0.000 0.433 114 T N 0.877 115.357 114.554 -0.123 0.000 2.737 114 T HA -0.054 4.294 4.350 -0.004 0.000 0.265 114 T C 1.807 176.471 174.700 -0.059 0.000 1.038 114 T CA 1.360 63.412 62.100 -0.079 0.000 1.144 114 T CB -0.198 68.623 68.868 -0.078 0.000 0.866 114 T HN 0.394 nan 8.240 nan 0.000 0.434 115 A N 0.778 123.561 122.820 -0.062 0.000 2.015 115 A HA -0.022 4.296 4.320 -0.004 0.000 0.219 115 A C 1.029 178.589 177.584 -0.041 0.000 1.163 115 A CA 1.215 53.244 52.037 -0.013 0.000 0.646 115 A CB -0.448 18.598 19.000 0.077 0.000 0.806 115 A HN 0.632 nan 8.150 nan 0.000 0.448 116 E N -1.612 118.543 120.200 -0.075 0.000 2.476 116 E HA -0.177 4.170 4.350 -0.004 0.000 0.251 116 E C -0.927 175.633 176.600 -0.068 0.000 1.130 116 E CA 0.388 56.744 56.400 -0.074 0.000 0.736 116 E CB -1.832 27.827 29.700 -0.068 0.000 1.298 116 E HN 0.636 nan 8.360 nan 0.000 0.400 117 L N 0.283 121.475 121.223 -0.053 0.000 2.309 117 L HA 0.275 4.613 4.340 -0.004 0.000 0.282 117 L C 1.879 178.714 176.870 -0.058 0.000 1.036 117 L CA 0.114 54.941 54.840 -0.022 0.000 0.806 117 L CB 1.194 43.291 42.059 0.063 0.000 1.220 117 L HN 0.132 nan 8.230 nan 0.000 0.429 118 T N -2.028 112.503 114.554 -0.039 0.000 3.057 118 T HA 0.066 4.414 4.350 -0.004 0.000 0.254 118 T C 0.744 175.398 174.700 -0.076 0.000 1.094 118 T CA 0.112 62.185 62.100 -0.044 0.000 1.088 118 T CB 0.007 68.874 68.868 -0.002 0.000 0.934 118 T HN 0.360 nan 8.240 nan 0.000 0.497 119 K N 2.289 122.613 120.400 -0.126 0.000 2.206 119 K HA 0.490 4.807 4.320 -0.004 0.000 0.268 119 K C -1.302 174.873 176.600 -0.709 0.000 1.111 119 K CA -0.306 55.777 56.287 -0.340 0.000 0.955 119 K CB 1.169 33.540 32.500 -0.215 0.000 1.406 119 K HN 0.122 nan 8.250 nan 0.000 0.427 120 V N 5.061 124.654 119.914 -0.535 0.000 2.378 120 V HA 0.411 4.528 4.120 -0.004 0.000 0.288 120 V C -0.720 175.347 176.094 -0.045 0.000 1.016 120 V CA -0.831 61.320 62.300 -0.247 0.000 0.840 120 V CB 0.324 32.097 31.823 -0.084 0.000 0.994 120 V HN 0.422 nan 8.190 nan 0.000 0.431 121 F N 2.148 122.320 119.950 0.371 0.000 2.522 121 F HA 0.669 5.194 4.527 -0.003 0.000 0.324 121 F C 0.209 176.273 175.800 0.441 0.000 1.077 121 F CA -1.571 56.657 58.000 0.380 0.000 0.944 121 F CB 1.826 41.077 39.000 0.419 0.000 1.175 121 F HN 0.447 nan 8.300 nan 0.000 0.468 122 E N 3.285 123.828 120.200 0.572 0.000 2.224 122 E HA 0.633 4.981 4.350 -0.004 0.000 0.265 122 E C -1.416 175.312 176.600 0.214 0.000 0.878 122 E CA -0.657 55.969 56.400 0.377 0.000 0.759 122 E CB 1.798 31.697 29.700 0.332 0.000 1.164 122 E HN 0.658 nan 8.360 nan 0.000 0.414 123 I N 1.227 121.808 120.570 0.020 0.000 2.433 123 I HA 0.508 4.675 4.170 -0.004 0.000 0.292 123 I C 0.304 176.291 176.117 -0.216 0.000 1.001 123 I CA -0.884 60.321 61.300 -0.157 0.000 1.119 123 I CB 1.955 39.729 38.000 -0.375 0.000 1.289 123 I HN 0.480 nan 8.210 nan 0.000 0.438 124 R N 2.398 122.784 120.500 -0.190 0.000 2.362 124 R HA 0.224 4.562 4.340 -0.004 0.000 0.227 124 R C 0.102 176.288 176.300 -0.190 0.000 0.905 124 R CA 0.106 56.094 56.100 -0.186 0.000 1.067 124 R CB 0.498 30.724 30.300 -0.123 0.000 1.078 124 R HN 0.786 nan 8.270 nan 0.000 0.516 125 T N -0.382 114.042 114.554 -0.217 0.000 3.041 125 T HA 0.061 4.409 4.350 -0.004 0.000 0.321 125 T C 0.982 175.529 174.700 -0.254 0.000 1.184 125 T CA -0.508 61.467 62.100 -0.209 0.000 1.050 125 T CB 1.777 70.541 68.868 -0.173 0.000 1.159 125 T HN 0.193 nan 8.240 nan 0.000 0.469 126 T N 1.010 115.427 114.554 -0.227 0.000 2.977 126 T HA -0.072 4.276 4.350 -0.004 0.000 0.271 126 T C 1.183 175.734 174.700 -0.249 0.000 1.105 126 T CA 1.484 63.440 62.100 -0.240 0.000 1.116 126 T CB -0.379 68.373 68.868 -0.193 0.000 0.878 126 T HN 0.597 nan 8.240 nan 0.000 0.509 127 D N 1.851 122.120 120.400 -0.218 0.000 2.182 127 D HA -0.087 4.551 4.640 -0.004 0.000 0.201 127 D C 1.727 177.873 176.300 -0.256 0.000 0.986 127 D CA 1.076 54.957 54.000 -0.199 0.000 0.847 127 D CB -0.456 40.249 40.800 -0.158 0.000 0.942 127 D HN 0.416 nan 8.370 nan 0.000 0.467 128 D N -0.276 119.905 120.400 -0.364 0.000 2.264 128 D HA -0.079 4.559 4.640 -0.004 0.000 0.208 128 D C 0.765 176.615 176.300 -0.750 0.000 0.966 128 D CA 0.139 53.807 54.000 -0.553 0.000 0.864 128 D CB -0.135 40.229 40.800 -0.726 0.000 0.933 128 D HN 0.143 nan 8.370 nan 0.000 0.499 129 L N 1.892 122.750 121.223 -0.609 0.000 2.448 129 L HA 0.201 4.539 4.340 -0.004 0.000 0.278 129 L C 0.017 176.771 176.870 -0.193 0.000 1.201 129 L CA 0.138 54.680 54.840 -0.497 0.000 1.036 129 L CB -0.791 41.043 42.059 -0.374 0.000 1.325 129 L HN -0.097 nan 8.230 nan 0.000 0.441 130 T N -0.975 113.553 114.554 -0.043 0.000 2.916 130 T HA 0.369 4.716 4.350 -0.004 0.000 0.292 130 T C 0.776 175.494 174.700 0.031 0.000 1.064 130 T CA -0.491 61.606 62.100 -0.004 0.000 1.011 130 T CB 1.373 70.236 68.868 -0.008 0.000 1.152 130 T HN 0.474 nan 8.240 nan 0.000 0.510 131 E N 0.588 120.755 120.200 -0.054 0.000 2.058 131 E HA -0.170 4.178 4.350 -0.004 0.000 0.194 131 E C 2.331 178.842 176.600 -0.149 0.000 0.997 131 E CA 1.585 57.894 56.400 -0.153 0.000 0.801 131 E CB -0.523 29.125 29.700 -0.087 0.000 0.746 131 E HN 0.783 nan 8.360 nan 0.000 0.450 132 A N 0.417 123.199 122.820 -0.063 0.000 1.908 132 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 132 A C 1.886 179.453 177.584 -0.028 0.000 1.181 132 A CA 1.601 53.607 52.037 -0.051 0.000 0.627 132 A CB -1.186 17.807 19.000 -0.011 0.000 0.818 132 A HN 0.694 nan 8.150 nan 0.000 0.445 133 W N 0.468 121.671 121.300 -0.161 0.000 2.355 133 W HA -0.123 4.534 4.660 -0.005 0.000 0.309 133 W C 1.755 178.140 176.519 -0.224 0.000 1.206 133 W CA 1.744 58.988 57.345 -0.169 0.000 1.284 133 W CB -0.365 29.001 29.460 -0.157 0.000 1.145 133 W HN 0.237 nan 8.180 nan 0.000 0.502 134 L N 0.455 121.543 121.223 -0.226 0.000 2.042 134 L HA -0.293 4.045 4.340 -0.004 0.000 0.210 134 L C 2.731 179.334 176.870 -0.446 0.000 1.076 134 L CA 1.831 56.373 54.840 -0.496 0.000 0.749 134 L CB -0.889 40.923 42.059 -0.411 0.000 0.893 134 L HN 0.135 nan 8.230 nan 0.000 0.432 135 Q N -0.527 119.045 119.800 -0.380 0.000 2.079 135 Q HA -0.223 4.115 4.340 -0.004 0.000 0.200 135 Q C 2.092 178.017 176.000 -0.126 0.000 0.974 135 Q CA 1.361 56.966 55.803 -0.330 0.000 0.840 135 Q CB -0.060 28.415 28.738 -0.438 0.000 0.898 135 Q HN 0.527 nan 8.270 nan 0.000 0.430 136 E N 0.467 120.560 120.200 -0.177 0.000 2.085 136 E HA -0.181 4.166 4.350 -0.004 0.000 0.194 136 E C 1.940 178.426 176.600 -0.192 0.000 0.994 136 E CA 0.833 57.153 56.400 -0.134 0.000 0.801 136 E CB 0.128 29.737 29.700 -0.151 0.000 0.743 136 E HN 0.121 nan 8.360 nan 0.000 0.453 137 K N 0.249 120.363 120.400 -0.477 0.000 2.228 137 K HA -0.004 4.314 4.320 -0.004 0.000 0.202 137 K C 2.028 178.500 176.600 -0.213 0.000 1.051 137 K CA 0.536 56.436 56.287 -0.646 0.000 0.960 137 K CB 0.076 31.566 32.500 -1.684 0.000 0.743 137 K HN 0.190 nan 8.250 nan 0.000 0.458 138 L N 0.415 121.597 121.223 -0.069 0.000 2.529 138 L HA 0.057 4.394 4.340 -0.004 0.000 0.223 138 L C 1.754 178.737 176.870 0.189 0.000 1.113 138 L CA 0.151 55.103 54.840 0.188 0.000 0.861 138 L CB 0.080 42.302 42.059 0.272 0.000 1.012 138 L HN -0.065 nan 8.230 nan 0.000 0.461 139 S N -0.399 115.377 115.700 0.128 0.000 2.507 139 S HA 0.073 4.540 4.470 -0.004 0.000 0.235 139 S C 0.254 174.640 174.600 -0.356 0.000 0.988 139 S CA 0.820 58.978 58.200 -0.071 0.000 0.944 139 S CB -0.047 63.083 63.200 -0.116 0.000 0.762 139 S HN 0.115 nan 8.310 nan 0.000 0.526 140 F N 0.000 120.000 119.950 0.083 0.000 2.286 140 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 140 F CA 0.000 58.038 58.000 0.063 0.000 1.383 140 F CB 0.000 39.030 39.000 0.049 0.000 1.145 140 F HN 0.000 nan 8.300 nan 0.000 0.574