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 1hzi_1_A DATA FIRST_RESID 1 DATA SEQUENCE HKcDITLQAI IKTLNSLTEQ KTLcTELTVT DIFAASKNTT EKETFcRAAT DATA SEQUENCE VLRQFYSHHE KDTRcLGATA QQFHRHKQLI RFLKRLDRNL WGLAGLNScP DATA SEQUENCE VKEANQSTLE NFLERLKTIM REKYSKcSS 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.348 175.328 0.033 0.000 0.993 1 H CA 0.000 56.062 56.048 0.023 0.000 1.023 1 H CB 0.000 29.782 29.762 0.032 0.000 1.292 2 K N 0.500 121.004 120.400 0.174 0.000 2.103 2 K HA 0.055 4.377 4.320 0.003 0.000 0.204 2 K C 0.290 176.946 176.600 0.093 0.000 1.052 2 K CA 1.620 57.974 56.287 0.112 0.000 0.945 2 K CB 0.153 32.695 32.500 0.069 0.000 0.722 2 K HN 0.312 nan 8.250 nan 0.000 0.443 3 c N 2.165 120.800 118.600 0.059 0.000 2.469 3 c HA 0.247 4.819 4.570 0.003 0.000 0.298 3 c C -0.062 174.027 174.090 -0.002 0.000 1.436 3 c CA -1.213 55.121 56.329 0.009 0.000 1.783 3 c CB -1.267 41.225 42.510 -0.029 0.000 2.726 3 c HN 0.407 nan 8.230 nan 0.000 0.541 4 D N 0.593 121.018 120.400 0.041 0.000 2.382 4 D HA -0.013 4.629 4.640 0.003 0.000 0.240 4 D C 1.098 177.400 176.300 0.003 0.000 1.146 4 D CA -0.100 53.914 54.000 0.022 0.000 0.897 4 D CB 0.685 41.519 40.800 0.057 0.000 1.197 4 D HN 0.250 nan 8.370 nan 0.000 0.432 5 I N 2.796 123.362 120.570 -0.007 0.000 2.657 5 I HA -0.224 3.948 4.170 0.003 0.000 0.261 5 I C 2.059 178.187 176.117 0.018 0.000 1.212 5 I CA 1.342 62.645 61.300 0.004 0.000 1.453 5 I CB -0.293 37.708 38.000 0.002 0.000 1.092 5 I HN 0.419 nan 8.210 nan 0.000 0.452 6 T N 0.720 115.279 114.554 0.009 0.000 2.849 6 T HA -0.171 4.181 4.350 0.003 0.000 0.270 6 T C 1.924 176.619 174.700 -0.008 0.000 1.066 6 T CA 1.461 63.561 62.100 0.000 0.000 1.130 6 T CB -0.314 68.553 68.868 -0.002 0.000 0.864 6 T HN 0.362 nan 8.240 nan 0.000 0.481 7 L N 0.765 121.995 121.223 0.012 0.000 2.042 7 L HA -0.172 4.169 4.340 0.003 0.000 0.210 7 L C 2.856 179.773 176.870 0.078 0.000 1.076 7 L CA 1.319 56.181 54.840 0.037 0.000 0.749 7 L CB -0.529 41.583 42.059 0.088 0.000 0.893 7 L HN 0.244 nan 8.230 nan 0.000 0.432 8 Q N 0.385 120.251 119.800 0.109 0.000 2.119 8 Q HA -0.122 4.220 4.340 0.003 0.000 0.201 8 Q C 2.155 178.176 176.000 0.034 0.000 0.972 8 Q CA 1.914 57.782 55.803 0.108 0.000 0.847 8 Q CB -0.232 28.589 28.738 0.138 0.000 0.903 8 Q HN 0.402 nan 8.270 nan 0.000 0.433 9 A N 0.169 123.002 122.820 0.022 0.000 1.933 9 A HA -0.113 4.209 4.320 0.003 0.000 0.218 9 A C 2.137 179.716 177.584 -0.008 0.000 1.175 9 A CA 1.431 53.473 52.037 0.009 0.000 0.628 9 A CB -0.648 18.358 19.000 0.010 0.000 0.814 9 A HN 0.474 nan 8.150 nan 0.000 0.444 10 I N -0.589 119.967 120.570 -0.023 0.000 2.286 10 I HA -0.208 3.964 4.170 0.003 0.000 0.245 10 I C 2.261 178.350 176.117 -0.047 0.000 1.104 10 I CA 1.127 62.401 61.300 -0.043 0.000 1.397 10 I CB -0.259 37.692 38.000 -0.082 0.000 1.072 10 I HN 0.286 nan 8.210 nan 0.000 0.417 11 I N 0.747 121.293 120.570 -0.040 0.000 2.226 11 I HA -0.318 3.854 4.170 0.003 0.000 0.245 11 I C 2.635 178.700 176.117 -0.086 0.000 1.100 11 I CA 1.372 62.632 61.300 -0.066 0.000 1.374 11 I CB -0.373 37.582 38.000 -0.074 0.000 1.057 11 I HN 0.195 nan 8.210 nan 0.000 0.413 12 K N 0.658 121.017 120.400 -0.068 0.000 2.032 12 K HA -0.195 4.127 4.320 0.003 0.000 0.209 12 K C 2.032 178.557 176.600 -0.125 0.000 1.048 12 K CA 2.082 58.322 56.287 -0.078 0.000 0.927 12 K CB -0.101 32.377 32.500 -0.037 0.000 0.712 12 K HN 0.234 nan 8.250 nan 0.000 0.441 13 T N 1.677 116.166 114.554 -0.109 0.000 2.821 13 T HA -0.071 4.280 4.350 0.003 0.000 0.267 13 T C 1.783 176.327 174.700 -0.260 0.000 1.046 13 T CA 1.069 63.060 62.100 -0.182 0.000 1.139 13 T CB -0.062 68.783 68.868 -0.038 0.000 0.871 13 T HN 0.159 nan 8.240 nan 0.000 0.454 14 L N 1.079 122.206 121.223 -0.159 0.000 2.141 14 L HA -0.067 4.275 4.340 0.003 0.000 0.209 14 L C 2.562 179.327 176.870 -0.175 0.000 1.094 14 L CA 0.787 55.540 54.840 -0.144 0.000 0.763 14 L CB -0.488 41.513 42.059 -0.096 0.000 0.908 14 L HN 0.194 nan 8.230 nan 0.000 0.437 15 N N -0.550 118.045 118.700 -0.176 0.000 2.166 15 N HA -0.135 4.607 4.740 0.003 0.000 0.186 15 N C 2.021 177.405 175.510 -0.211 0.000 1.019 15 N CA 1.466 54.418 53.050 -0.163 0.000 0.856 15 N CB -0.125 38.280 38.487 -0.138 0.000 0.993 15 N HN 0.183 nan 8.380 nan 0.000 0.426 16 S N 1.075 116.576 115.700 -0.333 0.000 2.368 16 S HA 0.065 4.537 4.470 0.003 0.000 0.224 16 S C 2.152 176.464 174.600 -0.480 0.000 1.029 16 S CA 0.439 58.352 58.200 -0.480 0.000 0.988 16 S CB -0.160 62.489 63.200 -0.918 0.000 0.838 16 S HN 0.224 nan 8.310 nan 0.000 0.462 17 L N 1.384 122.313 121.223 -0.489 0.000 2.079 17 L HA -0.128 4.214 4.340 0.003 0.000 0.210 17 L C 2.726 179.512 176.870 -0.140 0.000 1.081 17 L CA 1.574 56.249 54.840 -0.275 0.000 0.752 17 L CB -0.873 41.075 42.059 -0.186 0.000 0.896 17 L HN 0.478 nan 8.230 nan 0.000 0.433 18 T N -3.632 110.844 114.554 -0.131 0.000 3.100 18 T HA -0.074 4.278 4.350 0.003 0.000 0.253 18 T C 1.267 175.928 174.700 -0.066 0.000 1.118 18 T CA 0.599 62.651 62.100 -0.080 0.000 1.058 18 T CB -0.158 68.664 68.868 -0.075 0.000 0.953 18 T HN 0.594 nan 8.240 nan 0.000 0.515 19 E N 0.369 120.520 120.200 -0.082 0.000 2.474 19 E HA 0.140 4.492 4.350 0.003 0.000 0.195 19 E C 0.788 177.371 176.600 -0.029 0.000 1.039 19 E CA -0.457 55.911 56.400 -0.053 0.000 0.881 19 E CB 0.177 29.839 29.700 -0.063 0.000 0.970 19 E HN 0.511 nan 8.360 nan 0.000 0.486 20 Q N 1.638 121.420 119.800 -0.030 0.000 2.331 20 Q HA 0.267 4.609 4.340 0.003 0.000 0.267 20 Q C -1.404 174.608 176.000 0.020 0.000 1.006 20 Q CA -0.689 55.119 55.803 0.009 0.000 0.818 20 Q CB 1.691 30.445 28.738 0.027 0.000 1.276 20 Q HN -0.011 nan 8.270 nan 0.000 0.450 21 K N 2.237 122.658 120.400 0.036 0.000 2.203 21 K HA 0.569 4.891 4.320 0.003 0.000 0.251 21 K C -1.061 175.577 176.600 0.064 0.000 0.944 21 K CA -0.285 56.028 56.287 0.043 0.000 0.829 21 K CB 2.049 34.571 32.500 0.036 0.000 1.125 21 K HN 0.630 nan 8.250 nan 0.000 0.430 22 T N 2.114 116.713 114.554 0.075 0.000 2.888 22 T HA 0.315 4.667 4.350 0.003 0.000 0.288 22 T C 1.075 175.830 174.700 0.092 0.000 1.063 22 T CA -0.693 61.470 62.100 0.103 0.000 1.010 22 T CB 0.952 69.905 68.868 0.142 0.000 1.214 22 T HN 0.533 nan 8.240 nan 0.000 0.533 23 L N 0.137 121.420 121.223 0.099 0.000 2.552 23 L HA 0.120 4.462 4.340 0.003 0.000 0.227 23 L C 1.243 178.150 176.870 0.063 0.000 1.146 23 L CA 0.612 55.494 54.840 0.069 0.000 0.858 23 L CB -0.071 42.022 42.059 0.056 0.000 0.969 23 L HN 0.625 nan 8.230 nan 0.000 0.451 24 c N -1.615 117.043 118.600 0.097 0.000 3.525 24 c HA 0.066 4.638 4.570 0.003 0.000 0.289 24 c C 2.363 176.551 174.090 0.164 0.000 1.496 24 c CA 0.166 56.550 56.329 0.091 0.000 1.804 24 c CB -0.581 41.961 42.510 0.053 0.000 2.708 24 c HN 0.533 nan 8.230 nan 0.000 0.642 25 T N -1.134 113.496 114.554 0.127 0.000 3.098 25 T HA -0.095 4.257 4.350 0.003 0.000 0.266 25 T C 1.213 175.959 174.700 0.076 0.000 1.145 25 T CA 1.380 63.531 62.100 0.085 0.000 1.092 25 T CB -0.122 68.773 68.868 0.045 0.000 0.908 25 T HN 0.432 nan 8.240 nan 0.000 0.526 26 E N 0.619 120.869 120.200 0.083 0.000 2.442 26 E HA 0.278 4.630 4.350 0.003 0.000 0.195 26 E C 0.838 177.495 176.600 0.095 0.000 1.030 26 E CA -0.088 56.356 56.400 0.072 0.000 0.869 26 E CB -0.050 29.681 29.700 0.052 0.000 0.857 26 E HN 0.585 nan 8.360 nan 0.000 0.505 27 L N 1.595 122.894 121.223 0.126 0.000 2.473 27 L HA 0.045 4.387 4.340 0.003 0.000 0.268 27 L C 1.104 178.134 176.870 0.268 0.000 1.215 27 L CA 0.126 55.049 54.840 0.138 0.000 0.823 27 L CB 0.164 42.192 42.059 -0.052 0.000 1.099 27 L HN 0.015 nan 8.230 nan 0.000 0.483 28 T N -0.773 113.923 114.554 0.238 0.000 2.944 28 T HA 0.683 5.035 4.350 0.003 0.000 0.284 28 T C -0.309 174.541 174.700 0.252 0.000 1.010 28 T CA -0.743 61.482 62.100 0.209 0.000 1.025 28 T CB 1.891 70.835 68.868 0.126 0.000 1.079 28 T HN 0.488 nan 8.240 nan 0.000 0.516 29 V N -2.065 117.911 119.914 0.103 0.000 3.078 29 V HA 0.689 4.811 4.120 0.003 0.000 0.311 29 V C -0.060 175.998 176.094 -0.061 0.000 1.138 29 V CA -1.128 61.160 62.300 -0.020 0.000 1.007 29 V CB 1.366 33.001 31.823 -0.312 0.000 1.045 29 V HN 1.013 nan 8.190 nan 0.000 0.432 30 T N 2.095 116.594 114.554 -0.092 0.000 2.888 30 T HA 0.127 4.479 4.350 0.003 0.000 0.301 30 T C -0.080 174.590 174.700 -0.050 0.000 1.001 30 T CA 0.647 62.715 62.100 -0.053 0.000 1.147 30 T CB 0.138 68.972 68.868 -0.056 0.000 0.931 30 T HN 0.964 nan 8.240 nan 0.000 0.541 31 D N 3.365 123.783 120.400 0.030 0.000 2.455 31 D HA 0.055 4.697 4.640 0.003 0.000 0.234 31 D C 1.540 177.832 176.300 -0.014 0.000 1.224 31 D CA -0.646 53.414 54.000 0.099 0.000 0.999 31 D CB -0.235 40.642 40.800 0.129 0.000 1.072 31 D HN 0.620 nan 8.370 nan 0.000 0.514 32 I N -0.876 119.599 120.570 -0.159 0.000 2.916 32 I HA -0.069 4.103 4.170 0.003 0.000 0.267 32 I C 0.411 176.335 176.117 -0.323 0.000 1.263 32 I CA 0.698 61.823 61.300 -0.291 0.000 1.471 32 I CB -0.339 37.420 38.000 -0.401 0.000 1.089 32 I HN 0.024 nan 8.210 nan 0.000 0.468 33 F N 1.604 121.594 119.950 0.066 0.000 2.660 33 F HA 0.468 4.997 4.527 0.003 0.000 0.302 33 F C 2.104 177.908 175.800 0.006 0.000 1.103 33 F CA -0.100 57.896 58.000 -0.006 0.000 1.340 33 F CB -0.313 38.645 39.000 -0.070 0.000 1.048 33 F HN 0.093 nan 8.300 nan 0.000 0.551 34 A N -0.059 122.833 122.820 0.120 0.000 2.308 34 A HA 0.602 4.924 4.320 0.003 0.000 0.217 34 A C 1.370 178.988 177.584 0.055 0.000 1.216 34 A CA 0.208 52.295 52.037 0.085 0.000 0.864 34 A CB -0.607 18.432 19.000 0.065 0.000 0.902 34 A HN 0.126 nan 8.150 nan 0.000 0.499 35 A N 0.658 123.509 122.820 0.051 0.000 2.425 35 A HA 0.443 4.765 4.320 0.003 0.000 0.249 35 A C 1.223 178.827 177.584 0.034 0.000 1.084 35 A CA 0.339 52.395 52.037 0.032 0.000 0.781 35 A CB 0.101 19.112 19.000 0.020 0.000 1.019 35 A HN 0.934 nan 8.150 nan 0.000 0.490 36 S N 0.030 115.743 115.700 0.022 0.000 2.803 36 S HA 0.293 4.765 4.470 0.003 0.000 0.228 36 S C 0.052 174.659 174.600 0.012 0.000 0.953 36 S CA 0.232 58.443 58.200 0.017 0.000 0.983 36 S CB -0.875 62.332 63.200 0.011 0.000 0.784 36 S HN 1.012 nan 8.310 nan 0.000 0.498 37 K N -0.340 120.069 120.400 0.015 0.000 2.530 37 K HA 0.254 4.576 4.320 0.003 0.000 0.328 37 K C -2.017 174.587 176.600 0.007 0.000 1.266 37 K CA -0.370 55.921 56.287 0.007 0.000 1.084 37 K CB -0.580 31.921 32.500 0.001 0.000 1.379 37 K HN -0.097 nan 8.250 nan 0.000 0.491 38 N N 3.050 121.756 118.700 0.010 0.000 2.422 38 N HA 0.153 4.895 4.740 0.003 0.000 0.264 38 N C 0.163 175.659 175.510 -0.023 0.000 1.063 38 N CA 0.248 53.301 53.050 0.005 0.000 0.959 38 N CB 1.606 40.114 38.487 0.035 0.000 1.087 38 N HN 0.903 nan 8.380 nan 0.000 0.483 39 T N -0.172 114.364 114.554 -0.030 0.000 3.871 39 T HA -0.113 4.239 4.350 0.003 0.000 0.451 39 T C 1.078 175.743 174.700 -0.059 0.000 1.085 39 T CA 0.156 62.233 62.100 -0.037 0.000 1.121 39 T CB -0.403 68.445 68.868 -0.033 0.000 1.364 39 T HN 0.404 nan 8.240 nan 0.000 0.491 40 T N -0.911 113.607 114.554 -0.059 0.000 2.856 40 T HA 0.082 4.434 4.350 0.003 0.000 0.306 40 T C 1.296 175.912 174.700 -0.141 0.000 1.062 40 T CA 0.297 62.351 62.100 -0.076 0.000 1.083 40 T CB 0.340 69.177 68.868 -0.051 0.000 0.984 40 T HN 0.735 nan 8.240 nan 0.000 0.542 41 E N 1.400 121.493 120.200 -0.179 0.000 2.085 41 E HA -0.165 4.187 4.350 0.003 0.000 0.194 41 E C 2.010 178.334 176.600 -0.461 0.000 0.994 41 E CA 1.433 57.616 56.400 -0.362 0.000 0.801 41 E CB 0.005 29.545 29.700 -0.267 0.000 0.743 41 E HN 0.645 nan 8.360 nan 0.000 0.453 42 K N 0.127 120.428 120.400 -0.165 0.000 2.097 42 K HA -0.196 4.125 4.320 0.003 0.000 0.206 42 K C 2.156 178.751 176.600 -0.008 0.000 1.049 42 K CA 1.409 57.692 56.287 -0.006 0.000 0.933 42 K CB -0.072 32.449 32.500 0.035 0.000 0.717 42 K HN 0.074 nan 8.250 nan 0.000 0.442 43 E N 0.417 120.583 120.200 -0.056 0.000 2.106 43 E HA -0.114 4.238 4.350 0.003 0.000 0.192 43 E C 1.612 178.178 176.600 -0.056 0.000 0.984 43 E CA 1.452 57.835 56.400 -0.028 0.000 0.806 43 E CB 0.099 29.780 29.700 -0.031 0.000 0.750 43 E HN 0.129 nan 8.360 nan 0.000 0.458 44 T N 0.138 114.601 114.554 -0.150 0.000 2.777 44 T HA -0.105 4.247 4.350 0.003 0.000 0.266 44 T C 1.175 175.846 174.700 -0.048 0.000 1.040 44 T CA 1.155 63.170 62.100 -0.142 0.000 1.141 44 T CB -0.322 68.401 68.868 -0.241 0.000 0.868 44 T HN 0.141 nan 8.240 nan 0.000 0.444 45 F N 0.877 120.818 119.950 -0.015 0.000 2.146 45 F HA -0.006 4.522 4.527 0.003 0.000 0.298 45 F C 2.815 178.512 175.800 -0.171 0.000 1.096 45 F CA -0.551 57.412 58.000 -0.063 0.000 1.275 45 F CB -1.486 37.489 39.000 -0.043 0.000 1.008 45 F HN 0.253 nan 8.300 nan 0.000 0.480 46 c N 1.273 119.912 118.600 0.065 0.000 2.425 46 c HA -0.139 4.433 4.570 0.003 0.000 0.277 46 c C 2.986 176.988 174.090 -0.146 0.000 1.280 46 c CA 0.972 57.270 56.329 -0.052 0.000 1.744 46 c CB -0.984 41.603 42.510 0.130 0.000 1.989 46 c HN 0.386 nan 8.230 nan 0.000 0.491 47 R N 0.702 121.166 120.500 -0.060 0.000 2.073 47 R HA -0.024 4.318 4.340 0.003 0.000 0.229 47 R C 2.521 178.769 176.300 -0.087 0.000 1.120 47 R CA 1.484 57.544 56.100 -0.067 0.000 0.967 47 R CB -0.720 29.541 30.300 -0.064 0.000 0.862 47 R HN 0.598 nan 8.270 nan 0.000 0.436 48 A N 1.657 124.462 122.820 -0.026 0.000 1.902 48 A HA -0.104 4.218 4.320 0.003 0.000 0.217 48 A C 2.417 179.962 177.584 -0.064 0.000 1.181 48 A CA 1.723 53.831 52.037 0.120 0.000 0.623 48 A CB -0.608 18.548 19.000 0.259 0.000 0.818 48 A HN 0.380 nan 8.150 nan 0.000 0.443 49 A N -1.097 121.521 122.820 -0.337 0.000 1.972 49 A HA -0.061 4.261 4.320 0.003 0.000 0.219 49 A C 2.266 179.545 177.584 -0.508 0.000 1.169 49 A CA 2.242 53.845 52.037 -0.724 0.000 0.635 49 A CB -1.091 16.817 19.000 -1.819 0.000 0.810 49 A HN 0.448 nan 8.150 nan 0.000 0.446 50 T N -0.088 114.263 114.554 -0.338 0.000 2.770 50 T HA -0.111 4.241 4.350 0.003 0.000 0.263 50 T C 2.045 176.701 174.700 -0.073 0.000 1.039 50 T CA 1.956 64.047 62.100 -0.015 0.000 1.142 50 T CB -0.754 68.143 68.868 0.048 0.000 0.868 50 T HN 0.621 nan 8.240 nan 0.000 0.435 51 V N 0.607 120.435 119.914 -0.144 0.000 2.427 51 V HA -0.038 4.084 4.120 0.003 0.000 0.248 51 V C 2.296 178.265 176.094 -0.209 0.000 1.051 51 V CA 1.434 63.607 62.300 -0.212 0.000 1.048 51 V CB -1.230 30.373 31.823 -0.366 0.000 0.666 51 V HN 0.411 nan 8.190 nan 0.000 0.456 52 L N -0.184 120.932 121.223 -0.179 0.000 2.093 52 L HA -0.055 4.287 4.340 0.003 0.000 0.208 52 L C 2.986 179.819 176.870 -0.061 0.000 1.085 52 L CA 2.073 56.876 54.840 -0.063 0.000 0.755 52 L CB -0.597 41.482 42.059 0.034 0.000 0.904 52 L HN 0.297 nan 8.230 nan 0.000 0.435 53 R N 0.532 120.932 120.500 -0.167 0.000 2.081 53 R HA -0.204 4.138 4.340 0.003 0.000 0.235 53 R C 2.445 178.333 176.300 -0.687 0.000 1.131 53 R CA 1.673 57.432 56.100 -0.568 0.000 0.960 53 R CB -0.109 30.148 30.300 -0.072 0.000 0.856 53 R HN 0.540 nan 8.270 nan 0.000 0.436 54 Q N -1.020 118.545 119.800 -0.393 0.000 2.224 54 Q HA -0.182 4.160 4.340 0.003 0.000 0.203 54 Q C 1.832 177.516 176.000 -0.526 0.000 0.970 54 Q CA 1.196 56.679 55.803 -0.533 0.000 0.865 54 Q CB -0.437 28.051 28.738 -0.417 0.000 0.922 54 Q HN 0.357 nan 8.270 nan 0.000 0.445 55 F N 2.472 122.211 119.950 -0.351 0.000 2.084 55 F HA -0.191 4.338 4.527 0.003 0.000 0.296 55 F C 2.202 178.001 175.800 -0.002 0.000 1.111 55 F CA 1.461 59.394 58.000 -0.113 0.000 1.224 55 F CB -0.430 38.573 39.000 0.004 0.000 0.991 55 F HN 0.206 nan 8.300 nan 0.000 0.471 56 Y N 0.224 120.716 120.300 0.321 0.000 2.373 56 Y HA 0.035 4.586 4.550 0.003 0.000 0.293 56 Y C 2.352 178.296 175.900 0.073 0.000 1.129 56 Y CA 0.607 58.849 58.100 0.236 0.000 1.226 56 Y CB -1.983 36.605 38.460 0.212 0.000 1.000 56 Y HN 0.102 nan 8.280 nan 0.000 0.549 57 S N -0.818 114.784 115.700 -0.162 0.000 2.428 57 S HA -0.161 4.311 4.470 0.003 0.000 0.230 57 S C 1.454 176.067 174.600 0.022 0.000 1.014 57 S CA 1.247 59.416 58.200 -0.051 0.000 0.957 57 S CB -1.060 61.996 63.200 -0.240 0.000 0.784 57 S HN 0.768 nan 8.310 nan 0.000 0.499 58 H N -0.696 118.217 119.070 -0.262 0.000 2.547 58 H HA 0.199 4.757 4.556 0.003 0.000 0.272 58 H C 1.125 176.149 175.328 -0.506 0.000 0.971 58 H CA 0.841 56.634 56.048 -0.425 0.000 1.245 58 H CB 0.218 29.598 29.762 -0.635 0.000 1.440 58 H HN 0.476 nan 8.280 nan 0.000 0.540 59 H N -0.496 118.554 119.070 -0.034 0.000 2.755 59 H HA 0.038 4.596 4.556 0.005 0.000 0.273 59 H C 1.595 177.037 175.328 0.190 0.000 1.055 59 H CA 0.091 56.118 56.048 -0.035 0.000 1.191 59 H CB 0.720 30.301 29.762 -0.302 0.000 1.536 59 H HN 0.491 nan 8.280 nan 0.000 0.529 60 E N 1.610 121.990 120.200 0.300 0.000 2.110 60 E HA -0.116 4.236 4.350 0.003 0.000 0.193 60 E C 0.835 177.668 176.600 0.389 0.000 0.988 60 E CA 0.993 57.609 56.400 0.360 0.000 0.804 60 E CB 0.342 30.192 29.700 0.251 0.000 0.745 60 E HN 0.004 nan 8.360 nan 0.000 0.458 61 K N 1.190 121.720 120.400 0.218 0.000 2.514 61 K HA 0.098 4.420 4.320 0.003 0.000 0.207 61 K C -0.598 176.043 176.600 0.069 0.000 1.035 61 K CA -0.157 56.209 56.287 0.133 0.000 1.113 61 K CB 0.603 33.160 32.500 0.095 0.000 0.846 61 K HN 0.100 nan 8.250 nan 0.000 0.491 62 D N 1.901 122.353 120.400 0.087 0.000 2.348 62 D HA -0.020 4.622 4.640 0.003 0.000 0.253 62 D C 1.190 177.481 176.300 -0.015 0.000 1.161 62 D CA 0.290 54.326 54.000 0.060 0.000 0.876 62 D CB 1.465 42.364 40.800 0.165 0.000 1.160 62 D HN 0.203 nan 8.370 nan 0.000 0.459 63 T N 1.872 116.414 114.554 -0.021 0.000 2.929 63 T HA -0.139 4.213 4.350 0.003 0.000 0.271 63 T C 1.639 176.310 174.700 -0.047 0.000 1.085 63 T CA 0.818 62.891 62.100 -0.045 0.000 1.125 63 T CB 0.009 68.856 68.868 -0.034 0.000 0.874 63 T HN 0.393 nan 8.240 nan 0.000 0.494 64 R N -0.196 120.286 120.500 -0.030 0.000 2.189 64 R HA 0.140 4.482 4.340 0.003 0.000 0.218 64 R C 1.953 178.232 176.300 -0.035 0.000 1.074 64 R CA 1.202 57.286 56.100 -0.027 0.000 0.991 64 R CB -0.324 29.964 30.300 -0.021 0.000 0.883 64 R HN 0.509 nan 8.270 nan 0.000 0.457 65 c N -0.780 117.779 118.600 -0.068 0.000 3.188 65 c HA 0.267 4.839 4.570 0.003 0.000 0.315 65 c C 2.157 176.042 174.090 -0.342 0.000 1.285 65 c CA -0.530 55.745 56.329 -0.091 0.000 1.729 65 c CB -0.388 42.149 42.510 0.044 0.000 2.257 65 c HN 0.352 nan 8.230 nan 0.000 0.645 66 L N 1.978 122.969 121.223 -0.387 0.000 2.079 66 L HA 0.094 4.436 4.340 0.003 0.000 0.210 66 L C 1.496 178.336 176.870 -0.050 0.000 1.081 66 L CA 1.851 56.484 54.840 -0.344 0.000 0.752 66 L CB -1.015 40.925 42.059 -0.199 0.000 0.896 66 L HN 0.635 nan 8.230 nan 0.000 0.433 67 G N -2.293 106.485 108.800 -0.037 0.000 2.719 67 G HA2 -0.011 3.951 3.960 0.003 0.000 0.686 67 G HA3 -0.011 3.951 3.960 0.003 0.000 0.686 67 G C 0.231 175.131 174.900 -0.000 0.000 1.201 67 G CA -0.320 44.804 45.100 0.039 0.000 0.768 67 G HN 0.228 nan 8.290 nan 0.000 0.629 68 A N 0.722 123.552 122.820 0.017 0.000 1.901 68 A HA 0.611 4.933 4.320 0.003 0.000 0.210 68 A C 1.931 179.527 177.584 0.020 0.000 1.208 68 A CA 2.315 54.351 52.037 -0.002 0.000 0.644 68 A CB -0.594 18.407 19.000 0.002 0.000 0.863 68 A HN 2.488 nan 8.150 nan 0.000 0.454 69 T N -3.375 111.212 114.554 0.056 0.000 2.849 69 T HA 0.566 4.918 4.350 0.003 0.000 0.284 69 T C 1.203 175.982 174.700 0.131 0.000 1.004 69 T CA 0.028 62.172 62.100 0.074 0.000 1.021 69 T CB 1.445 70.355 68.868 0.070 0.000 1.013 69 T HN 0.609 nan 8.240 nan 0.000 0.527 70 A N 0.234 123.131 122.820 0.128 0.000 1.902 70 A HA -0.118 4.204 4.320 0.003 0.000 0.217 70 A C 2.424 180.133 177.584 0.209 0.000 1.181 70 A CA 1.918 54.066 52.037 0.185 0.000 0.623 70 A CB -1.193 17.878 19.000 0.118 0.000 0.818 70 A HN 0.992 nan 8.150 nan 0.000 0.443 71 Q N -0.682 119.209 119.800 0.152 0.000 2.084 71 Q HA -0.255 4.087 4.340 0.003 0.000 0.202 71 Q C 2.215 178.334 176.000 0.199 0.000 0.978 71 Q CA 1.859 57.760 55.803 0.164 0.000 0.844 71 Q CB -0.166 28.640 28.738 0.113 0.000 0.898 71 Q HN 0.802 nan 8.270 nan 0.000 0.426 72 Q N -0.690 119.218 119.800 0.180 0.000 2.079 72 Q HA -0.159 4.183 4.340 0.003 0.000 0.200 72 Q C 1.863 178.022 176.000 0.264 0.000 0.974 72 Q CA 1.312 57.224 55.803 0.181 0.000 0.840 72 Q CB -0.158 28.663 28.738 0.138 0.000 0.898 72 Q HN 0.362 nan 8.270 nan 0.000 0.430 73 F N 0.709 120.726 119.950 0.111 0.000 2.171 73 F HA -0.202 4.326 4.527 0.002 0.000 0.300 73 F C 2.208 178.110 175.800 0.170 0.000 1.090 73 F CA 1.894 59.971 58.000 0.128 0.000 1.293 73 F CB -0.543 38.513 39.000 0.094 0.000 1.013 73 F HN 0.161 nan 8.300 nan 0.000 0.486 74 H N 0.265 119.323 119.070 -0.019 0.000 2.321 74 H HA -0.065 4.493 4.556 0.003 0.000 0.300 74 H C 2.434 177.715 175.328 -0.079 0.000 1.087 74 H CA 2.298 58.260 56.048 -0.143 0.000 1.319 74 H CB -0.270 29.463 29.762 -0.048 0.000 1.379 74 H HN 0.177 nan 8.280 nan 0.000 0.501 75 R N -1.167 119.261 120.500 -0.120 0.000 2.096 75 R HA -0.171 4.171 4.340 0.003 0.000 0.235 75 R C 2.342 178.605 176.300 -0.063 0.000 1.127 75 R CA 1.490 57.512 56.100 -0.129 0.000 0.968 75 R CB -0.511 29.814 30.300 0.043 0.000 0.861 75 R HN 0.517 nan 8.270 nan 0.000 0.440 76 H N 1.345 120.388 119.070 -0.044 0.000 2.293 76 H HA -0.066 4.492 4.556 0.003 0.000 0.300 76 H C 1.730 177.020 175.328 -0.064 0.000 1.082 76 H CA 1.838 57.895 56.048 0.014 0.000 1.308 76 H CB 0.123 29.955 29.762 0.117 0.000 1.375 76 H HN -0.024 nan 8.280 nan 0.000 0.495 77 K N -0.109 120.124 120.400 -0.277 0.000 2.063 77 K HA -0.230 4.092 4.320 0.003 0.000 0.208 77 K C 2.430 178.799 176.600 -0.384 0.000 1.048 77 K CA 1.609 57.671 56.287 -0.375 0.000 0.928 77 K CB -0.151 32.097 32.500 -0.420 0.000 0.713 77 K HN 0.493 nan 8.250 nan 0.000 0.442 78 Q N 1.043 120.588 119.800 -0.424 0.000 2.061 78 Q HA -0.200 4.142 4.340 0.003 0.000 0.204 78 Q C 2.222 178.048 176.000 -0.290 0.000 0.984 78 Q CA 1.323 56.844 55.803 -0.470 0.000 0.846 78 Q CB -0.091 28.358 28.738 -0.483 0.000 0.902 78 Q HN 0.224 nan 8.270 nan 0.000 0.421 79 L N 0.537 121.695 121.223 -0.108 0.000 2.012 79 L HA -0.209 4.133 4.340 0.003 0.000 0.210 79 L C 2.112 178.975 176.870 -0.012 0.000 1.073 79 L CA 1.474 56.343 54.840 0.048 0.000 0.748 79 L CB -0.419 41.664 42.059 0.040 0.000 0.891 79 L HN 0.326 nan 8.230 nan 0.000 0.431 80 I N -0.398 120.070 120.570 -0.171 0.000 2.286 80 I HA -0.260 3.912 4.170 0.003 0.000 0.248 80 I C 2.691 178.680 176.117 -0.214 0.000 1.115 80 I CA 1.357 62.558 61.300 -0.164 0.000 1.392 80 I CB -1.224 36.630 38.000 -0.243 0.000 1.065 80 I HN 0.412 nan 8.210 nan 0.000 0.418 81 R N 0.409 120.750 120.500 -0.266 0.000 2.073 81 R HA -0.191 4.151 4.340 0.003 0.000 0.234 81 R C 2.407 178.580 176.300 -0.212 0.000 1.134 81 R CA 1.638 57.557 56.100 -0.302 0.000 0.952 81 R CB -0.281 29.761 30.300 -0.430 0.000 0.850 81 R HN 0.073 nan 8.270 nan 0.000 0.433 82 F N 0.841 120.720 119.950 -0.118 0.000 2.171 82 F HA -0.124 4.405 4.527 0.003 0.000 0.300 82 F C 2.087 177.846 175.800 -0.069 0.000 1.090 82 F CA 1.002 58.953 58.000 -0.081 0.000 1.293 82 F CB -0.496 38.462 39.000 -0.068 0.000 1.013 82 F HN 0.027 nan 8.300 nan 0.000 0.486 83 L N -0.369 120.925 121.223 0.119 0.000 2.046 83 L HA -0.245 4.097 4.340 0.003 0.000 0.208 83 L C 2.372 179.253 176.870 0.018 0.000 1.077 83 L CA 1.481 56.377 54.840 0.093 0.000 0.747 83 L CB -0.618 41.538 42.059 0.162 0.000 0.896 83 L HN 0.109 nan 8.230 nan 0.000 0.432 84 K N -0.334 119.939 120.400 -0.211 0.000 2.057 84 K HA -0.195 4.127 4.320 0.003 0.000 0.206 84 K C 2.240 178.824 176.600 -0.026 0.000 1.050 84 K CA 1.101 57.229 56.287 -0.265 0.000 0.935 84 K CB -0.134 32.122 32.500 -0.406 0.000 0.715 84 K HN 0.184 nan 8.250 nan 0.000 0.439 85 R N 1.112 121.610 120.500 -0.003 0.000 2.075 85 R HA -0.132 4.210 4.340 0.003 0.000 0.232 85 R C 2.336 178.678 176.300 0.069 0.000 1.126 85 R CA 1.078 57.206 56.100 0.047 0.000 0.963 85 R CB -0.244 30.104 30.300 0.080 0.000 0.858 85 R HN 0.105 nan 8.270 nan 0.000 0.435 86 L N 1.281 122.550 121.223 0.078 0.000 2.046 86 L HA -0.140 4.202 4.340 0.003 0.000 0.208 86 L C 1.572 178.469 176.870 0.045 0.000 1.077 86 L CA 2.189 57.061 54.840 0.053 0.000 0.747 86 L CB -0.715 41.379 42.059 0.059 0.000 0.896 86 L HN 0.165 nan 8.230 nan 0.000 0.432 87 D N -0.724 119.735 120.400 0.098 0.000 2.117 87 D HA -0.242 4.400 4.640 0.003 0.000 0.197 87 D C 2.386 178.803 176.300 0.196 0.000 0.987 87 D CA 1.337 55.405 54.000 0.113 0.000 0.829 87 D CB -0.084 40.929 40.800 0.356 0.000 0.961 87 D HN 0.305 nan 8.370 nan 0.000 0.460 88 R N 0.110 120.753 120.500 0.238 0.000 2.091 88 R HA -0.139 4.203 4.340 0.003 0.000 0.238 88 R C 1.825 178.232 176.300 0.179 0.000 1.136 88 R CA 1.504 57.755 56.100 0.251 0.000 0.959 88 R CB -0.116 30.269 30.300 0.142 0.000 0.856 88 R HN 0.199 nan 8.270 nan 0.000 0.437 89 N N 0.545 119.295 118.700 0.083 0.000 2.188 89 N HA -0.128 4.614 4.740 0.003 0.000 0.184 89 N C 1.934 177.422 175.510 -0.038 0.000 1.018 89 N CA 1.142 54.206 53.050 0.023 0.000 0.858 89 N CB -0.104 38.375 38.487 -0.013 0.000 0.989 89 N HN 0.266 nan 8.380 nan 0.000 0.426 90 L N -0.679 120.486 121.223 -0.097 0.000 2.017 90 L HA -0.125 4.217 4.340 0.003 0.000 0.208 90 L C 2.215 179.030 176.870 -0.091 0.000 1.073 90 L CA 1.199 55.906 54.840 -0.221 0.000 0.745 90 L CB -0.457 41.440 42.059 -0.271 0.000 0.894 90 L HN 0.234 nan 8.230 nan 0.000 0.432 91 W N -0.159 121.164 121.300 0.040 0.000 2.363 91 W HA -0.119 4.543 4.660 0.004 0.000 0.296 91 W C 2.489 179.038 176.519 0.050 0.000 1.212 91 W CA 0.716 58.096 57.345 0.058 0.000 1.260 91 W CB -0.616 28.880 29.460 0.060 0.000 1.131 91 W HN 0.148 nan 8.180 nan 0.000 0.530 92 G N 0.187 109.146 108.800 0.265 0.000 2.422 92 G HA2 -0.217 3.745 3.960 0.003 0.000 0.218 92 G HA3 -0.217 3.745 3.960 0.003 0.000 0.218 92 G C 1.441 176.443 174.900 0.171 0.000 1.146 92 G CA 0.773 45.988 45.100 0.192 0.000 0.769 92 G HN 0.160 nan 8.290 nan 0.000 0.547 93 L N 0.306 121.572 121.223 0.071 0.000 2.131 93 L HA 0.040 4.382 4.340 0.003 0.000 0.206 93 L C 3.363 180.305 176.870 0.119 0.000 1.087 93 L CA 0.983 55.830 54.840 0.010 0.000 0.767 93 L CB -0.462 41.394 42.059 -0.339 0.000 0.917 93 L HN 0.340 nan 8.230 nan 0.000 0.441 94 A N -0.066 122.869 122.820 0.192 0.000 1.898 94 A HA -0.048 4.274 4.320 0.003 0.000 0.216 94 A C 1.858 179.548 177.584 0.177 0.000 1.181 94 A CA 1.350 53.536 52.037 0.248 0.000 0.620 94 A CB -0.899 18.263 19.000 0.271 0.000 0.819 94 A HN 0.522 nan 8.150 nan 0.000 0.442 95 G N -2.124 106.784 108.800 0.180 0.000 2.258 95 G HA2 -0.098 3.864 3.960 0.003 0.000 0.274 95 G HA3 -0.098 3.864 3.960 0.003 0.000 0.274 95 G C -0.115 174.865 174.900 0.133 0.000 1.021 95 G CA 0.847 46.025 45.100 0.130 0.000 0.798 95 G HN 1.407 nan 8.290 nan 0.000 0.507 96 L N -1.854 119.491 121.223 0.203 0.000 2.472 96 L HA 0.688 5.030 4.340 0.003 0.000 0.260 96 L C 0.187 177.231 176.870 0.291 0.000 0.963 96 L CA -0.563 54.390 54.840 0.189 0.000 0.829 96 L CB 1.387 43.543 42.059 0.163 0.000 1.348 96 L HN -0.002 nan 8.230 nan 0.000 0.408 97 N N 0.243 119.042 118.700 0.164 0.000 2.503 97 N HA 0.175 4.917 4.740 0.003 0.000 0.210 97 N C -0.570 175.025 175.510 0.142 0.000 1.077 97 N CA -0.026 53.078 53.050 0.089 0.000 0.855 97 N CB 0.597 39.014 38.487 -0.116 0.000 1.323 97 N HN 0.527 nan 8.380 nan 0.000 0.452 98 S N 1.532 117.292 115.700 0.099 0.000 2.473 98 S HA 0.345 4.817 4.470 0.003 0.000 0.312 98 S C -0.530 174.125 174.600 0.092 0.000 1.087 98 S CA -0.659 57.589 58.200 0.081 0.000 1.077 98 S CB -0.120 63.105 63.200 0.042 0.000 1.065 98 S HN 0.336 nan 8.310 nan 0.000 0.510 99 c N 2.362 121.027 118.600 0.109 0.000 2.481 99 c HA 0.744 5.316 4.570 0.003 0.000 0.324 99 c C -3.092 171.030 174.090 0.054 0.000 1.170 99 c CA -2.382 53.994 56.329 0.078 0.000 1.361 99 c CB 0.522 43.084 42.510 0.087 0.000 1.977 99 c HN 0.416 nan 8.230 nan 0.000 0.459 100 P HA 0.494 nan 4.420 nan 0.000 0.279 100 P C -0.800 176.503 177.300 0.004 0.000 1.239 100 P CA -0.252 62.858 63.100 0.017 0.000 0.789 100 P CB 0.968 32.675 31.700 0.012 0.000 0.933 101 V N 4.238 124.150 119.914 -0.003 0.000 2.380 101 V HA 0.200 4.322 4.120 0.003 0.000 0.286 101 V C 0.523 176.609 176.094 -0.015 0.000 1.015 101 V CA -0.326 61.963 62.300 -0.019 0.000 0.834 101 V CB 1.373 33.176 31.823 -0.033 0.000 1.009 101 V HN 0.435 nan 8.190 nan 0.000 0.428 102 K N 1.246 121.638 120.400 -0.012 0.000 2.353 102 K HA 0.263 4.585 4.320 0.003 0.000 0.195 102 K C 0.471 177.068 176.600 -0.005 0.000 1.031 102 K CA -0.068 56.215 56.287 -0.006 0.000 1.079 102 K CB 0.198 32.696 32.500 -0.002 0.000 0.857 102 K HN 0.575 nan 8.250 nan 0.000 0.535 103 E N 0.399 120.593 120.200 -0.010 0.000 2.502 103 E HA -0.000 4.352 4.350 0.003 0.000 0.261 103 E C 0.854 177.456 176.600 0.003 0.000 0.974 103 E CA 0.350 56.748 56.400 -0.003 0.000 0.936 103 E CB 0.843 30.539 29.700 -0.007 0.000 0.926 103 E HN 0.244 nan 8.360 nan 0.000 0.459 104 A N 4.004 126.830 122.820 0.010 0.000 1.887 104 A HA -0.044 4.278 4.320 0.003 0.000 0.212 104 A C 1.054 178.650 177.584 0.021 0.000 1.198 104 A CA 0.380 52.425 52.037 0.014 0.000 0.628 104 A CB -0.306 18.703 19.000 0.014 0.000 0.847 104 A HN 0.644 nan 8.150 nan 0.000 0.449 105 N N 1.313 120.028 118.700 0.026 0.000 2.356 105 N HA 0.014 4.756 4.740 0.003 0.000 0.252 105 N C -0.579 174.957 175.510 0.043 0.000 1.241 105 N CA 0.618 53.690 53.050 0.037 0.000 0.861 105 N CB 0.251 38.766 38.487 0.046 0.000 1.075 105 N HN 0.283 nan 8.380 nan 0.000 0.461 106 Q N 1.212 121.043 119.800 0.050 0.000 2.322 106 Q HA 0.330 4.672 4.340 0.003 0.000 0.265 106 Q C -0.728 175.319 176.000 0.078 0.000 0.985 106 Q CA -0.617 55.221 55.803 0.058 0.000 0.849 106 Q CB 1.608 30.380 28.738 0.056 0.000 1.274 106 Q HN 0.748 nan 8.270 nan 0.000 0.449 107 S N 0.265 116.026 115.700 0.101 0.000 2.607 107 S HA 0.601 5.073 4.470 0.003 0.000 0.303 107 S C 0.163 174.835 174.600 0.120 0.000 1.086 107 S CA -0.578 57.697 58.200 0.124 0.000 0.995 107 S CB 1.499 64.812 63.200 0.187 0.000 1.084 107 S HN 0.565 nan 8.310 nan 0.000 0.507 108 T N 0.646 115.265 114.554 0.109 0.000 2.903 108 T HA 0.150 4.502 4.350 0.003 0.000 0.314 108 T C 1.196 175.952 174.700 0.092 0.000 1.078 108 T CA -0.348 61.810 62.100 0.097 0.000 1.114 108 T CB 0.276 69.191 68.868 0.077 0.000 0.987 108 T HN 0.750 nan 8.240 nan 0.000 0.548 109 L N 0.882 122.120 121.223 0.026 0.000 2.042 109 L HA -0.008 4.334 4.340 0.003 0.000 0.210 109 L C 2.590 179.464 176.870 0.007 0.000 1.076 109 L CA 2.106 56.875 54.840 -0.119 0.000 0.749 109 L CB -1.181 40.588 42.059 -0.483 0.000 0.893 109 L HN 0.938 nan 8.230 nan 0.000 0.432 110 E N -0.084 120.124 120.200 0.015 0.000 2.058 110 E HA -0.235 4.117 4.350 0.003 0.000 0.194 110 E C 2.010 178.644 176.600 0.056 0.000 0.997 110 E CA 1.710 58.125 56.400 0.026 0.000 0.801 110 E CB -0.279 29.434 29.700 0.021 0.000 0.746 110 E HN 0.529 nan 8.360 nan 0.000 0.450 111 N N -0.527 118.221 118.700 0.081 0.000 2.244 111 N HA -0.137 4.605 4.740 0.003 0.000 0.183 111 N C 1.588 177.173 175.510 0.124 0.000 1.016 111 N CA 0.944 54.043 53.050 0.081 0.000 0.866 111 N CB -0.452 38.087 38.487 0.086 0.000 0.980 111 N HN 0.234 nan 8.380 nan 0.000 0.430 112 F N 1.567 121.546 119.950 0.049 0.000 2.146 112 F HA -0.011 4.517 4.527 0.002 0.000 0.298 112 F C 1.984 177.850 175.800 0.109 0.000 1.096 112 F CA 0.989 59.066 58.000 0.129 0.000 1.275 112 F CB -0.205 38.844 39.000 0.082 0.000 1.008 112 F HN -0.075 nan 8.300 nan 0.000 0.480 113 L N -0.089 121.265 121.223 0.218 0.000 2.093 113 L HA -0.152 4.190 4.340 0.003 0.000 0.208 113 L C 2.485 179.320 176.870 -0.060 0.000 1.085 113 L CA 1.021 55.907 54.840 0.077 0.000 0.755 113 L CB -0.734 41.365 42.059 0.066 0.000 0.904 113 L HN 0.087 nan 8.230 nan 0.000 0.435 114 E N 0.127 120.294 120.200 -0.056 0.000 2.106 114 E HA -0.229 4.123 4.350 0.003 0.000 0.192 114 E C 2.204 178.704 176.600 -0.165 0.000 0.984 114 E CA 0.966 57.311 56.400 -0.093 0.000 0.806 114 E CB -0.099 29.563 29.700 -0.063 0.000 0.750 114 E HN 0.280 nan 8.360 nan 0.000 0.458 115 R N 0.927 121.292 120.500 -0.224 0.000 2.066 115 R HA -0.110 4.232 4.340 0.003 0.000 0.232 115 R C 2.323 178.284 176.300 -0.564 0.000 1.131 115 R CA 0.864 56.725 56.100 -0.398 0.000 0.955 115 R CB -0.731 29.290 30.300 -0.466 0.000 0.851 115 R HN 0.146 nan 8.270 nan 0.000 0.432 116 L N 1.223 122.121 121.223 -0.541 0.000 2.083 116 L HA -0.113 4.229 4.340 0.003 0.000 0.209 116 L C 2.145 178.880 176.870 -0.224 0.000 1.083 116 L CA 1.983 56.579 54.840 -0.407 0.000 0.752 116 L CB -0.642 41.291 42.059 -0.210 0.000 0.899 116 L HN 0.265 nan 8.230 nan 0.000 0.433 117 K N -1.387 118.906 120.400 -0.180 0.000 2.057 117 K HA -0.181 4.141 4.320 0.003 0.000 0.207 117 K C 1.882 178.401 176.600 -0.134 0.000 1.049 117 K CA 1.946 58.156 56.287 -0.128 0.000 0.931 117 K CB -0.223 32.207 32.500 -0.117 0.000 0.714 117 K HN 0.392 nan 8.250 nan 0.000 0.440 118 T N 1.724 116.175 114.554 -0.171 0.000 2.684 118 T HA -0.135 4.217 4.350 0.003 0.000 0.267 118 T C 1.860 176.473 174.700 -0.145 0.000 1.036 118 T CA 1.606 63.613 62.100 -0.155 0.000 1.148 118 T CB -0.151 68.609 68.868 -0.180 0.000 0.863 118 T HN 0.208 nan 8.240 nan 0.000 0.436 119 I N 0.604 121.053 120.570 -0.202 0.000 2.226 119 I HA -0.179 3.993 4.170 0.003 0.000 0.245 119 I C 2.465 178.559 176.117 -0.038 0.000 1.100 119 I CA 0.987 62.194 61.300 -0.154 0.000 1.374 119 I CB -0.275 37.579 38.000 -0.243 0.000 1.057 119 I HN 0.224 nan 8.210 nan 0.000 0.413 120 M N -0.012 119.577 119.600 -0.019 0.000 2.132 120 M HA -0.156 4.326 4.480 0.003 0.000 0.263 120 M C 2.339 178.668 176.300 0.048 0.000 1.065 120 M CA 1.662 56.990 55.300 0.048 0.000 1.122 120 M CB -1.276 31.335 32.600 0.018 0.000 1.365 120 M HN 0.173 nan 8.290 nan 0.000 0.411 121 R N -0.163 120.330 120.500 -0.011 0.000 2.120 121 R HA -0.181 4.161 4.340 0.003 0.000 0.234 121 R C 2.116 178.441 176.300 0.042 0.000 1.123 121 R CA 1.315 57.405 56.100 -0.017 0.000 0.975 121 R CB -0.226 30.026 30.300 -0.080 0.000 0.866 121 R HN 0.323 nan 8.270 nan 0.000 0.446 122 E N 1.319 121.530 120.200 0.018 0.000 2.072 122 E HA -0.144 4.208 4.350 0.003 0.000 0.191 122 E C 1.428 178.065 176.600 0.061 0.000 0.985 122 E CA 1.514 57.927 56.400 0.023 0.000 0.801 122 E CB 0.131 29.821 29.700 -0.018 0.000 0.750 122 E HN 0.150 nan 8.360 nan 0.000 0.452 123 K N -0.721 119.727 120.400 0.081 0.000 2.057 123 K HA -0.190 4.132 4.320 0.003 0.000 0.207 123 K C 2.215 178.882 176.600 0.112 0.000 1.049 123 K CA 1.436 57.780 56.287 0.096 0.000 0.931 123 K CB -0.469 32.116 32.500 0.142 0.000 0.714 123 K HN 0.201 nan 8.250 nan 0.000 0.440 124 Y N 1.832 122.139 120.300 0.011 0.000 2.128 124 Y HA -0.297 4.255 4.550 0.004 0.000 0.284 124 Y C 2.799 178.698 175.900 -0.001 0.000 1.154 124 Y CA 1.768 59.870 58.100 0.004 0.000 1.149 124 Y CB -0.576 37.880 38.460 -0.007 0.000 0.976 124 Y HN 0.014 nan 8.280 nan 0.000 0.505 125 S N -0.080 115.783 115.700 0.271 0.000 2.359 125 S HA -0.208 4.264 4.470 0.003 0.000 0.224 125 S C 2.087 176.723 174.600 0.060 0.000 1.035 125 S CA 1.639 59.935 58.200 0.161 0.000 1.018 125 S CB -0.330 62.928 63.200 0.097 0.000 0.876 125 S HN 0.389 nan 8.310 nan 0.000 0.448 126 K N 0.363 120.787 120.400 0.039 0.000 2.362 126 K HA 0.057 4.379 4.320 0.003 0.000 0.200 126 K C 2.066 178.657 176.600 -0.014 0.000 1.046 126 K CA 0.657 56.950 56.287 0.010 0.000 0.952 126 K CB -0.820 31.686 32.500 0.011 0.000 0.753 126 K HN 0.486 nan 8.250 nan 0.000 0.466 127 c N 0.854 119.427 118.600 -0.044 0.000 2.512 127 c HA 0.072 4.644 4.570 0.003 0.000 0.276 127 c C 1.428 175.448 174.090 -0.117 0.000 1.368 127 c CA -0.117 56.158 56.329 -0.090 0.000 1.755 127 c CB -0.329 42.094 42.510 -0.146 0.000 2.008 127 c HN 0.386 nan 8.230 nan 0.000 0.511 128 S N 0.864 116.492 115.700 -0.122 0.000 2.681 128 S HA 0.585 5.057 4.470 0.003 0.000 0.299 128 S C 0.050 174.632 174.600 -0.029 0.000 1.113 128 S CA -0.300 57.842 58.200 -0.097 0.000 1.013 128 S CB 1.137 64.262 63.200 -0.124 0.000 1.076 128 S HN 0.528 nan 8.310 nan 0.000 0.534 129 S N 0.000 115.688 115.700 -0.019 0.000 2.498 129 S HA 0.000 4.472 4.470 0.003 0.000 0.327 129 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 129 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517