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 1bou_1_C DATA FIRST_RESID 8 DATA SEQUENCE IDVHAYLAEF DDIPGTRVFT AQRARKGYNL NQFAMSLMKA ENRERFKADE DATA SEQUENCE SAYLDEWNLT PAAKAAVLAR DYNAMIDEGG NVYFLSKLFS TDGKSFQFAA DATA SEQUENCE GSMTGMTQEE YAQMMIDGGR SPAGVRSIKG GY 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 8 I HA 0.000 nan 4.170 nan 0.000 0.288 8 I C 0.000 176.112 176.117 -0.009 0.000 1.063 8 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 8 I CB 0.000 38.000 38.000 0.000 0.000 1.214 9 D N 1.479 121.889 120.400 0.017 0.000 2.454 9 D HA 0.196 4.836 4.640 0.000 0.000 0.225 9 D C 0.982 177.307 176.300 0.042 0.000 1.081 9 D CA 0.142 54.169 54.000 0.045 0.000 0.864 9 D CB 1.880 42.721 40.800 0.068 0.000 1.040 9 D HN 0.055 nan 8.370 nan 0.000 0.517 10 V N 4.843 124.741 119.914 -0.027 0.000 2.469 10 V HA -0.271 3.849 4.120 0.000 0.000 0.251 10 V C 1.302 177.351 176.094 -0.076 0.000 1.064 10 V CA 2.069 64.317 62.300 -0.087 0.000 1.066 10 V CB -0.495 31.205 31.823 -0.205 0.000 0.667 10 V HN 0.643 nan 8.190 nan 0.000 0.461 11 H N 0.138 119.230 119.070 0.036 0.000 2.395 11 H HA 0.141 4.697 4.556 0.000 0.000 0.299 11 H C 2.287 177.608 175.328 -0.011 0.000 1.070 11 H CA 1.622 57.678 56.048 0.014 0.000 1.356 11 H CB -0.346 29.419 29.762 0.004 0.000 1.401 11 H HN 0.548 nan 8.280 nan 0.000 0.524 12 A N 0.365 123.253 122.820 0.114 0.000 1.897 12 A HA -0.199 4.121 4.320 0.000 0.000 0.215 12 A C 2.088 179.643 177.584 -0.048 0.000 1.181 12 A CA 1.370 53.426 52.037 0.031 0.000 0.620 12 A CB -0.972 18.053 19.000 0.042 0.000 0.821 12 A HN 0.546 nan 8.150 nan 0.000 0.443 13 Y N 0.722 120.930 120.300 -0.153 0.000 2.081 13 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 13 Y C 1.937 177.501 175.900 -0.561 0.000 1.163 13 Y CA 2.139 60.077 58.100 -0.270 0.000 1.135 13 Y CB -0.341 38.024 38.460 -0.159 0.000 0.970 13 Y HN 0.207 nan 8.280 nan 0.000 0.498 14 L N -0.373 120.656 121.223 -0.324 0.000 2.141 14 L HA -0.153 4.187 4.340 0.000 0.000 0.209 14 L C 2.785 179.428 176.870 -0.379 0.000 1.094 14 L CA 0.917 55.511 54.840 -0.408 0.000 0.763 14 L CB -0.973 41.063 42.059 -0.037 0.000 0.908 14 L HN 0.371 nan 8.230 nan 0.000 0.437 15 A N 0.159 122.842 122.820 -0.229 0.000 1.902 15 A HA -0.232 4.088 4.320 0.000 0.000 0.217 15 A C 2.129 179.604 177.584 -0.182 0.000 1.181 15 A CA 1.639 53.594 52.037 -0.135 0.000 0.623 15 A CB -0.436 18.526 19.000 -0.064 0.000 0.818 15 A HN 0.443 nan 8.150 nan 0.000 0.443 16 E N -0.770 119.240 120.200 -0.316 0.000 2.160 16 E HA -0.195 4.155 4.350 0.000 0.000 0.195 16 E C 1.529 178.061 176.600 -0.113 0.000 0.991 16 E CA 1.254 57.508 56.400 -0.244 0.000 0.810 16 E CB -0.380 29.135 29.700 -0.308 0.000 0.742 16 E HN 0.833 nan 8.360 nan 0.000 0.466 17 F N 1.054 120.938 119.950 -0.110 0.000 2.408 17 F HA -0.140 4.387 4.527 0.000 0.000 0.300 17 F C 1.682 177.452 175.800 -0.049 0.000 1.090 17 F CA -0.107 57.840 58.000 -0.088 0.000 1.427 17 F CB 0.082 39.020 39.000 -0.102 0.000 1.070 17 F HN -0.062 nan 8.300 nan 0.000 0.549 18 D N -0.102 120.361 120.400 0.105 0.000 2.348 18 D HA -0.127 4.513 4.640 0.000 0.000 0.216 18 D C 1.286 177.605 176.300 0.032 0.000 0.970 18 D CA 0.911 54.948 54.000 0.061 0.000 0.889 18 D CB -0.323 40.496 40.800 0.031 0.000 0.912 18 D HN 0.280 nan 8.370 nan 0.000 0.524 19 D N -0.426 119.989 120.400 0.025 0.000 2.339 19 D HA 0.073 4.713 4.640 0.000 0.000 0.217 19 D C -0.008 176.279 176.300 -0.022 0.000 1.050 19 D CA 0.005 54.001 54.000 -0.007 0.000 0.856 19 D CB 0.265 41.055 40.800 -0.017 0.000 0.922 19 D HN 0.104 nan 8.370 nan 0.000 0.518 20 I N 2.327 122.903 120.570 0.010 0.000 2.315 20 I HA 0.299 4.469 4.170 0.000 0.000 0.291 20 I C -2.010 174.100 176.117 -0.012 0.000 1.006 20 I CA -2.146 59.150 61.300 -0.007 0.000 1.265 20 I CB 1.425 39.437 38.000 0.020 0.000 1.387 20 I HN -0.127 nan 8.210 nan 0.000 0.475 21 P HA 0.107 nan 4.420 nan 0.000 0.275 21 P C 0.722 178.015 177.300 -0.012 0.000 1.228 21 P CA 0.091 63.178 63.100 -0.023 0.000 0.786 21 P CB 0.938 32.617 31.700 -0.036 0.000 0.927 22 G N 1.343 110.138 108.800 -0.007 0.000 2.269 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.277 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.277 22 G C -0.025 174.873 174.900 -0.004 0.000 1.008 22 G CA 0.585 45.682 45.100 -0.005 0.000 0.774 22 G HN 0.725 nan 8.290 nan 0.000 0.511 23 T N -0.844 113.710 114.554 0.000 0.000 2.893 23 T HA 0.707 5.057 4.350 0.000 0.000 0.293 23 T C -0.044 174.664 174.700 0.013 0.000 1.027 23 T CA -0.719 61.381 62.100 -0.000 0.000 0.988 23 T CB 1.838 70.701 68.868 -0.008 0.000 1.043 23 T HN 0.304 nan 8.240 nan 0.000 0.461 24 R N 1.833 122.343 120.500 0.018 0.000 2.607 24 R HA 0.442 4.782 4.340 0.000 0.000 0.278 24 R C -0.803 175.530 176.300 0.055 0.000 1.637 24 R CA -0.476 55.651 56.100 0.045 0.000 1.325 24 R CB 1.105 31.440 30.300 0.059 0.000 1.211 24 R HN 0.419 nan 8.270 nan 0.000 0.565 25 V N 3.307 123.227 119.914 0.010 0.000 2.617 25 V HA -0.075 4.045 4.120 0.000 0.000 0.304 25 V C 0.526 176.685 176.094 0.109 0.000 1.040 25 V CA 0.449 62.722 62.300 -0.045 0.000 1.149 25 V CB 0.119 31.732 31.823 -0.350 0.000 0.914 25 V HN 0.585 nan 8.190 nan 0.000 0.487 26 F N 5.729 125.664 119.950 -0.025 0.000 2.651 26 F HA 0.194 4.721 4.527 0.000 0.000 0.347 26 F C 1.176 177.013 175.800 0.061 0.000 1.284 26 F CA -0.550 57.471 58.000 0.035 0.000 1.175 26 F CB 0.015 39.058 39.000 0.072 0.000 1.542 26 F HN 0.753 nan 8.300 nan 0.000 0.661 27 T N 0.846 115.313 114.554 -0.146 0.000 2.897 27 T HA 0.517 4.867 4.350 0.000 0.000 0.278 27 T C 1.360 175.889 174.700 -0.285 0.000 0.981 27 T CA -0.346 61.686 62.100 -0.114 0.000 0.973 27 T CB 1.658 70.561 68.868 0.058 0.000 1.092 27 T HN 0.435 nan 8.240 nan 0.000 0.543 28 A N -0.054 122.675 122.820 -0.152 0.000 1.917 28 A HA -0.192 4.128 4.320 0.000 0.000 0.219 28 A C 2.390 179.891 177.584 -0.138 0.000 1.182 28 A CA 2.159 54.105 52.037 -0.151 0.000 0.633 28 A CB -1.328 17.633 19.000 -0.065 0.000 0.819 28 A HN 0.965 nan 8.150 nan 0.000 0.448 29 Q N -0.746 119.005 119.800 -0.082 0.000 2.135 29 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 29 Q C 2.318 178.288 176.000 -0.050 0.000 0.981 29 Q CA 1.715 57.492 55.803 -0.043 0.000 0.856 29 Q CB -0.075 28.660 28.738 -0.004 0.000 0.902 29 Q HN 0.712 nan 8.270 nan 0.000 0.425 30 R N -0.652 119.790 120.500 -0.096 0.000 2.093 30 R HA 0.003 4.343 4.340 0.000 0.000 0.224 30 R C 2.324 178.583 176.300 -0.069 0.000 1.101 30 R CA 0.850 56.928 56.100 -0.036 0.000 0.979 30 R CB -0.202 30.121 30.300 0.040 0.000 0.877 30 R HN 0.239 nan 8.270 nan 0.000 0.441 31 A N 1.354 123.932 122.820 -0.404 0.000 1.908 31 A HA -0.198 4.122 4.320 0.000 0.000 0.218 31 A C 2.068 179.652 177.584 0.000 0.000 1.181 31 A CA 1.342 53.194 52.037 -0.308 0.000 0.627 31 A CB -0.365 18.345 19.000 -0.483 0.000 0.818 31 A HN 0.213 nan 8.150 nan 0.000 0.445 32 R N -0.644 119.840 120.500 -0.027 0.000 2.096 32 R HA -0.108 4.232 4.340 0.000 0.000 0.235 32 R C 2.370 178.709 176.300 0.066 0.000 1.127 32 R CA 1.636 57.749 56.100 0.022 0.000 0.968 32 R CB -0.237 30.052 30.300 -0.018 0.000 0.861 32 R HN 0.614 nan 8.270 nan 0.000 0.440 33 K N -0.021 120.414 120.400 0.058 0.000 2.062 33 K HA -0.068 4.252 4.320 0.000 0.000 0.205 33 K C 1.661 178.326 176.600 0.109 0.000 1.051 33 K CA 1.493 57.825 56.287 0.074 0.000 0.941 33 K CB -0.058 32.479 32.500 0.061 0.000 0.719 33 K HN 0.259 nan 8.250 nan 0.000 0.440 34 G N -0.417 108.461 108.800 0.130 0.000 3.181 34 G HA2 -0.136 3.824 3.960 0.000 0.000 0.219 34 G HA3 -0.136 3.824 3.960 0.000 0.000 0.219 34 G C 0.801 175.755 174.900 0.089 0.000 1.182 34 G CA -0.283 44.885 45.100 0.114 0.000 0.791 34 G HN 0.372 nan 8.290 nan 0.000 0.537 35 Y N 1.916 122.223 120.300 0.012 0.000 2.069 35 Y HA -0.314 4.236 4.550 0.000 0.000 0.278 35 Y C 2.489 178.401 175.900 0.020 0.000 1.175 35 Y CA 2.386 60.483 58.100 -0.005 0.000 1.134 35 Y CB -0.010 38.463 38.460 0.021 0.000 0.965 35 Y HN 0.222 nan 8.280 nan 0.000 0.498 36 N N 0.241 119.057 118.700 0.193 0.000 2.142 36 N HA -0.170 4.570 4.740 0.000 0.000 0.186 36 N C 1.817 177.368 175.510 0.069 0.000 1.023 36 N CA 1.457 54.611 53.050 0.175 0.000 0.852 36 N CB -0.799 37.843 38.487 0.260 0.000 0.998 36 N HN 0.458 nan 8.380 nan 0.000 0.424 37 L N 1.448 122.700 121.223 0.049 0.000 2.046 37 L HA -0.025 4.315 4.340 0.000 0.000 0.208 37 L C 1.495 178.364 176.870 -0.003 0.000 1.077 37 L CA 1.695 56.571 54.840 0.060 0.000 0.747 37 L CB -0.701 41.386 42.059 0.047 0.000 0.896 37 L HN 0.089 nan 8.230 nan 0.000 0.432 38 N N -0.751 117.846 118.700 -0.172 0.000 2.270 38 N HA -0.132 4.608 4.740 0.000 0.000 0.181 38 N C 1.754 177.092 175.510 -0.286 0.000 1.016 38 N CA 0.917 53.757 53.050 -0.350 0.000 0.870 38 N CB -0.119 37.852 38.487 -0.859 0.000 0.979 38 N HN 0.477 nan 8.380 nan 0.000 0.431 39 Q N 0.080 119.676 119.800 -0.341 0.000 2.172 39 Q HA -0.028 4.312 4.340 0.000 0.000 0.200 39 Q C 1.916 177.569 176.000 -0.578 0.000 0.964 39 Q CA 0.493 56.108 55.803 -0.313 0.000 0.855 39 Q CB -0.503 28.070 28.738 -0.276 0.000 0.918 39 Q HN 0.466 nan 8.270 nan 0.000 0.444 40 F N 1.182 120.591 119.950 -0.902 0.000 2.102 40 F HA -0.108 4.419 4.527 0.000 0.000 0.298 40 F C 2.056 177.357 175.800 -0.832 0.000 1.105 40 F CA 1.521 58.578 58.000 -1.572 0.000 1.239 40 F CB -0.541 37.749 39.000 -1.184 0.000 0.991 40 F HN -0.005 nan 8.300 nan 0.000 0.474 41 A N 1.203 123.317 122.820 -1.178 0.000 1.908 41 A HA -0.181 4.139 4.320 0.000 0.000 0.218 41 A C 2.255 179.438 177.584 -0.669 0.000 1.181 41 A CA 1.965 53.352 52.037 -1.083 0.000 0.627 41 A CB -0.843 17.875 19.000 -0.470 0.000 0.818 41 A HN 0.499 nan 8.150 nan 0.000 0.445 42 M N 0.716 120.080 119.600 -0.393 0.000 2.202 42 M HA -0.139 4.341 4.480 0.000 0.000 0.262 42 M C 2.428 178.577 176.300 -0.251 0.000 1.063 42 M CA 1.920 57.082 55.300 -0.230 0.000 1.097 42 M CB -1.378 31.184 32.600 -0.063 0.000 1.382 42 M HN 0.701 nan 8.290 nan 0.000 0.413 43 S N 0.174 115.675 115.700 -0.331 0.000 2.469 43 S HA -0.086 4.384 4.470 0.000 0.000 0.238 43 S C 1.647 176.164 174.600 -0.138 0.000 0.998 43 S CA 0.711 58.838 58.200 -0.122 0.000 0.957 43 S CB -0.724 62.502 63.200 0.044 0.000 0.764 43 S HN 0.585 nan 8.310 nan 0.000 0.514 44 L N 0.059 121.077 121.223 -0.342 0.000 2.627 44 L HA 0.284 4.624 4.340 0.000 0.000 0.233 44 L C 2.180 178.931 176.870 -0.198 0.000 1.144 44 L CA 0.170 54.822 54.840 -0.313 0.000 0.892 44 L CB -0.533 41.224 42.059 -0.503 0.000 1.039 44 L HN 0.363 nan 8.230 nan 0.000 0.442 45 M N -0.645 118.862 119.600 -0.155 0.000 2.562 45 M HA -0.020 4.460 4.480 0.000 0.000 0.257 45 M C 0.439 176.702 176.300 -0.060 0.000 1.099 45 M CA 0.972 56.206 55.300 -0.111 0.000 1.099 45 M CB 0.240 32.778 32.600 -0.102 0.000 1.427 45 M HN 0.037 nan 8.290 nan 0.000 0.489 46 K N -0.143 120.235 120.400 -0.036 0.000 2.213 46 K HA 0.384 4.704 4.320 0.000 0.000 0.270 46 K C 0.736 177.339 176.600 0.005 0.000 1.002 46 K CA -0.375 55.913 56.287 0.002 0.000 0.868 46 K CB 1.444 33.968 32.500 0.040 0.000 1.093 46 K HN 0.007 nan 8.250 nan 0.000 0.454 47 A N 3.665 126.489 122.820 0.006 0.000 1.917 47 A HA -0.237 4.083 4.320 0.000 0.000 0.219 47 A C 1.551 179.153 177.584 0.031 0.000 1.182 47 A CA 1.766 53.809 52.037 0.010 0.000 0.633 47 A CB -0.351 18.655 19.000 0.009 0.000 0.819 47 A HN 0.864 nan 8.150 nan 0.000 0.448 48 E N 0.440 120.669 120.200 0.049 0.000 2.077 48 E HA -0.146 4.204 4.350 0.000 0.000 0.193 48 E C 1.832 178.500 176.600 0.113 0.000 0.989 48 E CA 1.259 57.703 56.400 0.074 0.000 0.800 48 E CB -0.259 29.488 29.700 0.077 0.000 0.746 48 E HN 0.565 nan 8.360 nan 0.000 0.452 49 N N 0.712 119.490 118.700 0.131 0.000 2.166 49 N HA -0.097 4.643 4.740 0.000 0.000 0.186 49 N C 1.622 177.172 175.510 0.067 0.000 1.019 49 N CA 0.889 54.067 53.050 0.213 0.000 0.856 49 N CB -0.111 38.517 38.487 0.235 0.000 0.993 49 N HN 0.154 nan 8.380 nan 0.000 0.426 50 R N 0.865 121.371 120.500 0.011 0.000 2.081 50 R HA -0.048 4.292 4.340 0.000 0.000 0.235 50 R C 1.707 178.039 176.300 0.054 0.000 1.131 50 R CA 0.880 56.979 56.100 -0.002 0.000 0.960 50 R CB -0.083 30.210 30.300 -0.011 0.000 0.856 50 R HN 0.249 nan 8.270 nan 0.000 0.436 51 E N 0.458 120.691 120.200 0.054 0.000 2.077 51 E HA -0.157 4.193 4.350 0.000 0.000 0.193 51 E C 1.981 178.625 176.600 0.074 0.000 0.989 51 E CA 0.929 57.361 56.400 0.053 0.000 0.800 51 E CB -0.192 29.538 29.700 0.051 0.000 0.746 51 E HN 0.255 nan 8.360 nan 0.000 0.452 52 R N -0.330 120.248 120.500 0.130 0.000 2.075 52 R HA -0.094 4.246 4.340 0.000 0.000 0.232 52 R C 2.329 178.752 176.300 0.206 0.000 1.126 52 R CA 0.926 57.150 56.100 0.207 0.000 0.963 52 R CB -0.418 30.094 30.300 0.354 0.000 0.858 52 R HN 0.152 nan 8.270 nan 0.000 0.435 53 F N 1.974 121.826 119.950 -0.164 0.000 2.095 53 F HA -0.199 4.328 4.527 0.000 0.000 0.298 53 F C 2.000 177.742 175.800 -0.097 0.000 1.104 53 F CA 1.626 59.406 58.000 -0.366 0.000 1.232 53 F CB -0.116 38.445 39.000 -0.732 0.000 0.987 53 F HN -0.167 nan 8.300 nan 0.000 0.475 54 K N 0.110 120.422 120.400 -0.146 0.000 2.057 54 K HA -0.131 4.189 4.320 0.000 0.000 0.207 54 K C 2.353 178.856 176.600 -0.161 0.000 1.049 54 K CA 1.172 57.334 56.287 -0.207 0.000 0.931 54 K CB -0.588 31.875 32.500 -0.060 0.000 0.714 54 K HN 0.352 nan 8.250 nan 0.000 0.440 55 A N 1.157 123.939 122.820 -0.063 0.000 1.859 55 A HA -0.190 4.130 4.320 0.000 0.000 0.217 55 A C 0.859 178.413 177.584 -0.050 0.000 1.198 55 A CA 1.912 53.932 52.037 -0.029 0.000 0.629 55 A CB -0.130 18.885 19.000 0.026 0.000 0.830 55 A HN 0.348 nan 8.150 nan 0.000 0.446 56 D N -2.225 118.150 120.400 -0.042 0.000 2.375 56 D HA 0.312 4.952 4.640 0.000 0.000 0.241 56 D C 0.435 176.703 176.300 -0.053 0.000 1.361 56 D CA -0.368 53.607 54.000 -0.041 0.000 0.995 56 D CB 0.716 41.531 40.800 0.024 0.000 1.312 56 D HN 0.332 nan 8.370 nan 0.000 0.576 57 E N 1.018 121.073 120.200 -0.240 0.000 2.031 57 E HA -0.161 4.189 4.350 0.000 0.000 0.193 57 E C 1.376 178.007 176.600 0.052 0.000 0.994 57 E CA 0.924 57.110 56.400 -0.356 0.000 0.800 57 E CB 0.183 29.535 29.700 -0.578 0.000 0.752 57 E HN 0.350 nan 8.360 nan 0.000 0.447 58 S N 0.179 115.888 115.700 0.016 0.000 2.365 58 S HA -0.243 4.227 4.470 0.000 0.000 0.225 58 S C 2.083 176.746 174.600 0.104 0.000 1.039 58 S CA 1.365 59.599 58.200 0.057 0.000 1.033 58 S CB -0.243 62.968 63.200 0.018 0.000 0.887 58 S HN 0.376 nan 8.310 nan 0.000 0.447 59 A N -0.190 122.692 122.820 0.103 0.000 1.908 59 A HA -0.125 4.195 4.320 0.000 0.000 0.218 59 A C 1.994 179.683 177.584 0.176 0.000 1.181 59 A CA 1.875 53.977 52.037 0.108 0.000 0.627 59 A CB -1.190 17.865 19.000 0.091 0.000 0.818 59 A HN 0.724 nan 8.150 nan 0.000 0.445 60 Y N 0.376 120.783 120.300 0.179 0.000 2.097 60 Y HA -0.201 4.349 4.550 0.000 0.000 0.282 60 Y C 2.078 178.195 175.900 0.363 0.000 1.152 60 Y CA 2.071 60.368 58.100 0.329 0.000 1.136 60 Y CB -0.288 38.510 38.460 0.562 0.000 0.975 60 Y HN 0.230 nan 8.280 nan 0.000 0.498 61 L N -0.190 121.298 121.223 0.441 0.000 2.127 61 L HA -0.260 4.080 4.340 0.000 0.000 0.211 61 L C 1.812 178.775 176.870 0.154 0.000 1.089 61 L CA 1.345 56.314 54.840 0.216 0.000 0.757 61 L CB -0.569 41.517 42.059 0.044 0.000 0.899 61 L HN 0.226 nan 8.230 nan 0.000 0.434 62 D N 0.228 120.686 120.400 0.096 0.000 2.263 62 D HA -0.159 4.481 4.640 0.000 0.000 0.208 62 D C 1.701 177.982 176.300 -0.032 0.000 0.971 62 D CA 0.985 55.003 54.000 0.030 0.000 0.867 62 D CB -0.036 40.772 40.800 0.014 0.000 0.929 62 D HN 0.501 nan 8.370 nan 0.000 0.492 63 E N -1.225 118.909 120.200 -0.111 0.000 2.502 63 E HA -0.037 4.313 4.350 0.000 0.000 0.194 63 E C 0.705 176.983 176.600 -0.537 0.000 1.062 63 E CA 0.008 56.201 56.400 -0.345 0.000 0.867 63 E CB -0.023 29.365 29.700 -0.519 0.000 0.888 63 E HN 0.424 nan 8.360 nan 0.000 0.510 64 W N 0.533 121.800 121.300 -0.054 0.000 3.005 64 W HA 0.227 4.887 4.660 -0.000 0.000 0.374 64 W C -0.231 176.289 176.519 0.002 0.000 1.076 64 W CA -0.606 56.733 57.345 -0.010 0.000 1.794 64 W CB 0.120 29.588 29.460 0.013 0.000 1.113 64 W HN -0.071 nan 8.180 nan 0.000 0.584 65 N N 1.027 119.799 118.700 0.120 0.000 2.714 65 N HA -0.207 4.533 4.740 0.000 0.000 0.252 65 N C -0.478 175.096 175.510 0.107 0.000 1.014 65 N CA 0.582 53.685 53.050 0.088 0.000 0.735 65 N CB -1.442 37.088 38.487 0.072 0.000 0.924 65 N HN 0.119 nan 8.380 nan 0.000 0.540 66 L N -0.495 120.785 121.223 0.095 0.000 2.453 66 L HA 0.319 4.659 4.340 0.000 0.000 0.261 66 L C 1.455 178.348 176.870 0.039 0.000 1.179 66 L CA -0.636 54.241 54.840 0.062 0.000 0.813 66 L CB 0.393 42.456 42.059 0.007 0.000 1.110 66 L HN 0.259 nan 8.230 nan 0.000 0.466 67 T N -2.201 112.373 114.554 0.034 0.000 2.899 67 T HA 0.165 4.515 4.350 0.000 0.000 0.295 67 T C -1.860 172.847 174.700 0.012 0.000 1.033 67 T CA -1.568 60.546 62.100 0.024 0.000 1.084 67 T CB 1.097 69.981 68.868 0.026 0.000 0.979 67 T HN 0.363 nan 8.240 nan 0.000 0.532 68 P HA -0.163 nan 4.420 nan 0.000 0.217 68 P C 1.643 178.942 177.300 -0.002 0.000 1.151 68 P CA 1.720 64.822 63.100 0.003 0.000 0.849 68 P CB -0.271 31.431 31.700 0.004 0.000 0.787 69 A N -0.134 122.687 122.820 0.001 0.000 1.858 69 A HA -0.108 4.212 4.320 0.000 0.000 0.216 69 A C 2.367 179.946 177.584 -0.008 0.000 1.190 69 A CA 2.231 54.267 52.037 -0.002 0.000 0.617 69 A CB -1.612 17.390 19.000 0.004 0.000 0.827 69 A HN 0.201 nan 8.150 nan 0.000 0.443 70 A N -0.533 122.284 122.820 -0.004 0.000 1.908 70 A HA -0.190 4.130 4.320 0.000 0.000 0.218 70 A C 2.169 179.730 177.584 -0.039 0.000 1.181 70 A CA 1.979 54.008 52.037 -0.013 0.000 0.627 70 A CB -0.492 18.508 19.000 0.001 0.000 0.818 70 A HN 0.502 nan 8.150 nan 0.000 0.445 71 K N -0.537 119.840 120.400 -0.038 0.000 2.032 71 K HA -0.146 4.175 4.320 0.000 0.000 0.209 71 K C 2.280 178.856 176.600 -0.040 0.000 1.048 71 K CA 1.255 57.510 56.287 -0.053 0.000 0.927 71 K CB -0.319 32.164 32.500 -0.029 0.000 0.712 71 K HN 0.425 nan 8.250 nan 0.000 0.441 72 A N 1.057 123.861 122.820 -0.027 0.000 1.902 72 A HA -0.132 4.188 4.320 0.000 0.000 0.217 72 A C 2.304 179.867 177.584 -0.035 0.000 1.181 72 A CA 1.954 53.977 52.037 -0.024 0.000 0.623 72 A CB -0.710 18.279 19.000 -0.018 0.000 0.818 72 A HN 0.437 nan 8.150 nan 0.000 0.443 73 A N -0.571 122.224 122.820 -0.042 0.000 1.940 73 A HA -0.041 4.279 4.320 0.000 0.000 0.219 73 A C 2.247 179.774 177.584 -0.094 0.000 1.176 73 A CA 1.962 53.960 52.037 -0.065 0.000 0.631 73 A CB -0.919 18.048 19.000 -0.055 0.000 0.814 73 A HN 0.403 nan 8.150 nan 0.000 0.446 74 V N -0.152 119.721 119.914 -0.069 0.000 2.270 74 V HA -0.223 3.897 4.120 0.000 0.000 0.245 74 V C 2.503 178.597 176.094 0.001 0.000 1.043 74 V CA 1.888 64.162 62.300 -0.042 0.000 1.014 74 V CB -0.745 31.054 31.823 -0.041 0.000 0.645 74 V HN 0.569 nan 8.190 nan 0.000 0.447 75 L N 0.112 121.338 121.223 0.004 0.000 2.265 75 L HA -0.092 4.248 4.340 0.000 0.000 0.215 75 L C 2.289 179.152 176.870 -0.012 0.000 1.117 75 L CA 1.303 56.149 54.840 0.011 0.000 0.782 75 L CB -0.489 41.568 42.059 -0.003 0.000 0.914 75 L HN 0.371 nan 8.230 nan 0.000 0.441 76 A N -1.579 121.220 122.820 -0.035 0.000 2.308 76 A HA 0.079 4.399 4.320 0.000 0.000 0.217 76 A C 0.824 178.368 177.584 -0.067 0.000 1.216 76 A CA -0.296 51.717 52.037 -0.039 0.000 0.864 76 A CB 0.104 19.080 19.000 -0.040 0.000 0.902 76 A HN 0.275 nan 8.150 nan 0.000 0.499 77 R N 0.454 120.881 120.500 -0.122 0.000 3.405 77 R HA -0.170 4.170 4.340 0.000 0.000 0.258 77 R C -0.764 175.322 176.300 -0.355 0.000 1.030 77 R CA 1.007 56.943 56.100 -0.274 0.000 0.691 77 R CB -2.316 27.950 30.300 -0.058 0.000 1.093 77 R HN 0.662 nan 8.270 nan 0.000 0.448 78 D N -0.168 120.062 120.400 -0.284 0.000 2.456 78 D HA 0.129 4.769 4.640 0.000 0.000 0.219 78 D C 0.872 177.041 176.300 -0.220 0.000 1.126 78 D CA -0.399 53.497 54.000 -0.174 0.000 0.890 78 D CB 0.081 40.828 40.800 -0.087 0.000 1.025 78 D HN 0.186 nan 8.370 nan 0.000 0.511 79 Y N 2.096 122.390 120.300 -0.011 0.000 2.352 79 Y HA -0.114 4.436 4.550 0.000 0.000 0.292 79 Y C 2.118 177.999 175.900 -0.031 0.000 1.136 79 Y CA 0.468 58.559 58.100 -0.015 0.000 1.227 79 Y CB 0.043 38.477 38.460 -0.042 0.000 0.991 79 Y HN 0.371 nan 8.280 nan 0.000 0.545 80 N N -0.047 118.696 118.700 0.072 0.000 2.216 80 N HA -0.112 4.628 4.740 0.000 0.000 0.183 80 N C 1.987 177.509 175.510 0.019 0.000 1.017 80 N CA 1.201 54.269 53.050 0.031 0.000 0.861 80 N CB -0.410 38.079 38.487 0.004 0.000 0.986 80 N HN 0.360 nan 8.380 nan 0.000 0.428 81 A N 0.827 123.647 122.820 -0.001 0.000 1.930 81 A HA -0.055 4.265 4.320 0.000 0.000 0.217 81 A C 2.255 179.840 177.584 0.001 0.000 1.175 81 A CA 1.063 53.096 52.037 -0.006 0.000 0.627 81 A CB -0.395 18.590 19.000 -0.025 0.000 0.815 81 A HN 0.212 nan 8.150 nan 0.000 0.443 82 M N -0.665 118.933 119.600 -0.003 0.000 2.175 82 M HA -0.034 4.446 4.480 0.000 0.000 0.264 82 M C 1.944 178.269 176.300 0.042 0.000 1.063 82 M CA 1.367 56.675 55.300 0.014 0.000 1.119 82 M CB -0.422 32.187 32.600 0.015 0.000 1.377 82 M HN 0.345 nan 8.290 nan 0.000 0.415 83 I N 0.029 120.630 120.570 0.052 0.000 2.493 83 I HA -0.247 3.923 4.170 0.000 0.000 0.254 83 I C 1.515 177.669 176.117 0.062 0.000 1.160 83 I CA 0.933 62.265 61.300 0.053 0.000 1.445 83 I CB -0.508 37.518 38.000 0.042 0.000 1.086 83 I HN 0.237 nan 8.210 nan 0.000 0.433 84 D N 0.757 121.185 120.400 0.047 0.000 2.219 84 D HA -0.128 4.512 4.640 0.000 0.000 0.205 84 D C 1.776 178.106 176.300 0.050 0.000 0.970 84 D CA 0.943 54.970 54.000 0.045 0.000 0.851 84 D CB -0.034 40.783 40.800 0.029 0.000 0.943 84 D HN 0.206 nan 8.370 nan 0.000 0.488 85 E N -0.576 119.653 120.200 0.048 0.000 2.476 85 E HA 0.187 4.537 4.350 0.000 0.000 0.191 85 E C 1.257 177.901 176.600 0.074 0.000 1.064 85 E CA 0.261 56.691 56.400 0.050 0.000 0.866 85 E CB 0.499 30.220 29.700 0.034 0.000 0.952 85 E HN 0.305 nan 8.360 nan 0.000 0.492 86 G N 0.546 109.407 108.800 0.102 0.000 2.179 86 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 86 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 86 G C 0.690 175.699 174.900 0.181 0.000 0.990 86 G CA -0.147 45.054 45.100 0.168 0.000 0.646 86 G HN 0.494 nan 8.290 nan 0.000 0.517 87 G N -0.179 108.664 108.800 0.072 0.000 2.544 87 G HA2 0.443 4.403 3.960 0.000 0.000 0.242 87 G HA3 0.443 4.403 3.960 0.000 0.000 0.242 87 G C -0.171 174.639 174.900 -0.150 0.000 1.247 87 G CA 0.465 45.551 45.100 -0.023 0.000 0.840 87 G HN 0.731 nan 8.290 nan 0.000 0.578 88 N N 0.364 118.870 118.700 -0.323 0.000 2.372 88 N HA 0.235 4.975 4.740 0.000 0.000 0.291 88 N C 1.089 176.488 175.510 -0.184 0.000 1.024 88 N CA -0.727 52.015 53.050 -0.513 0.000 0.873 88 N CB 2.129 40.035 38.487 -0.968 0.000 1.206 88 N HN 0.184 nan 8.380 nan 0.000 0.486 89 V N 4.183 123.961 119.914 -0.226 0.000 2.317 89 V HA -0.317 3.803 4.120 0.000 0.000 0.251 89 V C 1.062 177.006 176.094 -0.251 0.000 1.065 89 V CA 1.960 64.116 62.300 -0.241 0.000 1.049 89 V CB -0.826 30.785 31.823 -0.353 0.000 0.651 89 V HN 0.810 nan 8.190 nan 0.000 0.450 90 Y N -1.804 118.486 120.300 -0.016 0.000 2.314 90 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 90 Y C 2.126 177.910 175.900 -0.192 0.000 1.129 90 Y CA 1.767 59.837 58.100 -0.049 0.000 1.201 90 Y CB -0.305 38.112 38.460 -0.073 0.000 0.999 90 Y HN 0.273 nan 8.280 nan 0.000 0.541 91 F N -0.517 119.381 119.950 -0.087 0.000 2.128 91 F HA -0.154 4.373 4.527 0.000 0.000 0.295 91 F C 1.945 177.589 175.800 -0.260 0.000 1.100 91 F CA 1.146 59.045 58.000 -0.168 0.000 1.260 91 F CB -0.505 38.386 39.000 -0.182 0.000 1.009 91 F HN -0.085 nan 8.300 nan 0.000 0.476 92 L N -0.186 121.010 121.223 -0.046 0.000 2.362 92 L HA -0.168 4.172 4.340 0.000 0.000 0.219 92 L C 2.495 179.047 176.870 -0.530 0.000 1.134 92 L CA 1.123 55.883 54.840 -0.134 0.000 0.807 92 L CB -0.976 41.126 42.059 0.073 0.000 0.927 92 L HN 0.233 nan 8.230 nan 0.000 0.447 93 S N -0.413 114.820 115.700 -0.778 0.000 2.440 93 S HA -0.202 4.268 4.470 0.000 0.000 0.238 93 S C 1.942 175.810 174.600 -1.220 0.000 1.010 93 S CA 0.904 58.071 58.200 -1.722 0.000 0.972 93 S CB -0.153 62.492 63.200 -0.926 0.000 0.774 93 S HN 0.228 nan 8.310 nan 0.000 0.501 94 K N 0.868 120.880 120.400 -0.647 0.000 2.148 94 K HA 0.208 4.528 4.320 0.000 0.000 0.204 94 K C 1.871 178.204 176.600 -0.445 0.000 1.050 94 K CA 0.884 56.896 56.287 -0.458 0.000 0.942 94 K CB -0.716 31.554 32.500 -0.382 0.000 0.724 94 K HN 0.415 nan 8.250 nan 0.000 0.446 95 L N 0.332 121.291 121.223 -0.441 0.000 2.007 95 L HA -0.057 4.283 4.340 0.000 0.000 0.205 95 L C 1.823 178.665 176.870 -0.047 0.000 1.073 95 L CA 1.607 56.313 54.840 -0.223 0.000 0.744 95 L CB -0.790 41.250 42.059 -0.031 0.000 0.898 95 L HN 0.277 nan 8.230 nan 0.000 0.435 96 F N -2.115 117.856 119.950 0.037 0.000 2.604 96 F HA 0.112 4.639 4.527 0.000 0.000 0.298 96 F C 2.110 177.872 175.800 -0.064 0.000 1.131 96 F CA 0.824 58.838 58.000 0.024 0.000 1.457 96 F CB -1.764 37.201 39.000 -0.059 0.000 1.095 96 F HN -0.010 nan 8.300 nan 0.000 0.574 97 S N 0.471 116.085 115.700 -0.142 0.000 2.371 97 S HA -0.153 4.317 4.470 0.000 0.000 0.224 97 S C 2.218 176.804 174.600 -0.023 0.000 1.029 97 S CA 1.672 59.843 58.200 -0.048 0.000 0.978 97 S CB -0.665 62.437 63.200 -0.163 0.000 0.833 97 S HN 0.699 nan 8.310 nan 0.000 0.466 98 T N -0.408 114.111 114.554 -0.058 0.000 3.035 98 T HA -0.018 4.332 4.350 0.000 0.000 0.268 98 T C 1.022 175.741 174.700 0.030 0.000 1.109 98 T CA 1.068 63.156 62.100 -0.021 0.000 1.119 98 T CB -0.234 68.609 68.868 -0.041 0.000 0.900 98 T HN 0.070 nan 8.240 nan 0.000 0.503 99 D N 1.107 121.540 120.400 0.056 0.000 2.323 99 D HA 0.216 4.856 4.640 0.000 0.000 0.209 99 D C 1.772 178.070 176.300 -0.004 0.000 0.973 99 D CA 1.140 55.172 54.000 0.053 0.000 0.874 99 D CB -0.173 40.686 40.800 0.099 0.000 0.930 99 D HN 0.642 nan 8.370 nan 0.000 0.521 100 G N 0.345 109.150 108.800 0.007 0.000 2.157 100 G HA2 -0.221 3.739 3.960 0.000 0.000 0.239 100 G HA3 -0.221 3.739 3.960 0.000 0.000 0.239 100 G C 0.328 175.203 174.900 -0.042 0.000 0.982 100 G CA -0.140 44.951 45.100 -0.014 0.000 0.650 100 G HN 0.131 nan 8.290 nan 0.000 0.527 101 K N 1.036 121.408 120.400 -0.046 0.000 2.087 101 K HA 0.673 4.993 4.320 0.000 0.000 0.255 101 K C 0.914 177.551 176.600 0.062 0.000 0.988 101 K CA 0.210 56.408 56.287 -0.149 0.000 0.915 101 K CB 1.516 33.731 32.500 -0.475 0.000 1.043 101 K HN 0.553 nan 8.250 nan 0.000 0.457 102 S N -0.328 115.389 115.700 0.030 0.000 2.713 102 S HA 0.325 4.795 4.470 0.000 0.000 0.277 102 S C 1.087 175.658 174.600 -0.047 0.000 1.168 102 S CA -0.550 57.725 58.200 0.126 0.000 0.994 102 S CB 0.212 63.491 63.200 0.133 0.000 1.054 102 S HN 0.431 nan 8.310 nan 0.000 0.555 103 F N 0.818 120.749 119.950 -0.032 0.000 2.186 103 F HA 0.008 4.535 4.527 0.000 0.000 0.299 103 F C 2.923 178.586 175.800 -0.228 0.000 1.090 103 F CA 1.688 59.602 58.000 -0.145 0.000 1.307 103 F CB -0.485 38.541 39.000 0.044 0.000 1.019 103 F HN 0.773 nan 8.300 nan 0.000 0.489 104 Q N -0.271 119.586 119.800 0.096 0.000 2.124 104 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 104 Q C 2.227 178.152 176.000 -0.126 0.000 0.977 104 Q CA 1.943 57.783 55.803 0.062 0.000 0.850 104 Q CB -0.518 28.310 28.738 0.149 0.000 0.901 104 Q HN 0.431 nan 8.270 nan 0.000 0.429 105 F N 0.686 120.483 119.950 -0.256 0.000 2.075 105 F HA -0.157 4.370 4.527 0.000 0.000 0.297 105 F C 2.047 177.553 175.800 -0.489 0.000 1.113 105 F CA 1.786 59.595 58.000 -0.319 0.000 1.218 105 F CB -0.788 38.044 39.000 -0.279 0.000 0.984 105 F HN 0.154 nan 8.300 nan 0.000 0.472 106 A N 0.664 123.001 122.820 -0.805 0.000 1.908 106 A HA -0.124 4.196 4.320 0.000 0.000 0.218 106 A C 2.426 179.536 177.584 -0.789 0.000 1.181 106 A CA 2.211 53.605 52.037 -1.071 0.000 0.627 106 A CB -1.683 16.294 19.000 -1.706 0.000 0.818 106 A HN 0.610 nan 8.150 nan 0.000 0.445 107 A N -0.601 121.841 122.820 -0.629 0.000 1.858 107 A HA 0.135 4.455 4.320 0.000 0.000 0.216 107 A C 2.475 179.613 177.584 -0.744 0.000 1.190 107 A CA 1.970 53.708 52.037 -0.497 0.000 0.617 107 A CB -1.496 17.346 19.000 -0.265 0.000 0.827 107 A HN 0.796 nan 8.150 nan 0.000 0.443 108 G N -0.086 107.993 108.800 -1.200 0.000 2.422 108 G HA2 -0.218 3.742 3.960 0.000 0.000 0.218 108 G HA3 -0.218 3.742 3.960 0.000 0.000 0.218 108 G C 1.916 176.373 174.900 -0.738 0.000 1.146 108 G CA 1.806 46.020 45.100 -1.476 0.000 0.769 108 G HN 0.940 nan 8.290 nan 0.000 0.547 109 S N -0.070 115.187 115.700 -0.738 0.000 2.469 109 S HA 0.024 4.494 4.470 0.000 0.000 0.238 109 S C 2.112 176.521 174.600 -0.319 0.000 0.998 109 S CA 1.130 58.998 58.200 -0.555 0.000 0.957 109 S CB -0.267 62.476 63.200 -0.761 0.000 0.764 109 S HN 0.349 nan 8.310 nan 0.000 0.514 110 M N 1.664 121.076 119.600 -0.314 0.000 2.428 110 M HA 0.096 4.576 4.480 0.000 0.000 0.239 110 M C 1.627 177.844 176.300 -0.138 0.000 1.121 110 M CA 0.839 56.033 55.300 -0.177 0.000 1.019 110 M CB 0.058 32.567 32.600 -0.152 0.000 1.485 110 M HN 0.642 nan 8.290 nan 0.000 0.484 111 T N -4.294 110.159 114.554 -0.167 0.000 3.040 111 T HA 0.303 4.653 4.350 0.000 0.000 0.250 111 T C 1.523 176.190 174.700 -0.055 0.000 1.058 111 T CA 0.669 62.722 62.100 -0.079 0.000 0.988 111 T CB 0.395 69.249 68.868 -0.025 0.000 0.993 111 T HN 0.514 nan 8.240 nan 0.000 0.519 112 G N 1.456 110.207 108.800 -0.082 0.000 2.184 112 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 112 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 112 G C 0.086 174.964 174.900 -0.037 0.000 0.975 112 G CA 0.442 45.510 45.100 -0.053 0.000 0.642 112 G HN 0.572 nan 8.290 nan 0.000 0.536 113 M N 0.575 120.156 119.600 -0.031 0.000 2.227 113 M HA 0.408 4.888 4.480 0.000 0.000 0.316 113 M C 1.020 177.313 176.300 -0.013 0.000 1.144 113 M CA 0.086 55.391 55.300 0.009 0.000 1.121 113 M CB 0.878 33.528 32.600 0.083 0.000 1.440 113 M HN 0.108 nan 8.290 nan 0.000 0.473 114 T N 0.416 114.979 114.554 0.015 0.000 2.904 114 T HA 0.038 4.388 4.350 0.000 0.000 0.290 114 T C 0.864 175.585 174.700 0.035 0.000 1.018 114 T CA -0.159 61.948 62.100 0.012 0.000 1.075 114 T CB 1.176 70.058 68.868 0.022 0.000 0.986 114 T HN 0.697 nan 8.240 nan 0.000 0.523 115 Q N 1.306 121.122 119.800 0.027 0.000 2.197 115 Q HA -0.209 4.131 4.340 0.000 0.000 0.207 115 Q C 1.956 178.014 176.000 0.097 0.000 0.984 115 Q CA 2.160 57.999 55.803 0.059 0.000 0.869 115 Q CB 0.048 28.839 28.738 0.090 0.000 0.906 115 Q HN 0.808 nan 8.270 nan 0.000 0.426 116 E N -0.042 120.199 120.200 0.070 0.000 2.046 116 E HA -0.205 4.145 4.350 0.000 0.000 0.190 116 E C 1.643 178.275 176.600 0.054 0.000 0.982 116 E CA 1.425 57.859 56.400 0.057 0.000 0.800 116 E CB 0.042 29.765 29.700 0.039 0.000 0.756 116 E HN 0.508 nan 8.360 nan 0.000 0.449 117 E N -0.275 119.958 120.200 0.056 0.000 2.072 117 E HA -0.243 4.107 4.350 0.000 0.000 0.191 117 E C 2.080 178.713 176.600 0.056 0.000 0.985 117 E CA 1.092 57.518 56.400 0.044 0.000 0.801 117 E CB -0.616 29.109 29.700 0.041 0.000 0.750 117 E HN 0.409 nan 8.360 nan 0.000 0.452 118 Y N 2.043 122.326 120.300 -0.029 0.000 2.165 118 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 118 Y C 2.567 178.451 175.900 -0.027 0.000 1.155 118 Y CA 1.730 59.807 58.100 -0.038 0.000 1.164 118 Y CB -0.215 38.209 38.460 -0.061 0.000 0.978 118 Y HN 0.087 nan 8.280 nan 0.000 0.513 119 A N -0.306 122.548 122.820 0.056 0.000 1.902 119 A HA -0.248 4.072 4.320 0.000 0.000 0.217 119 A C 2.082 179.622 177.584 -0.073 0.000 1.181 119 A CA 1.792 53.821 52.037 -0.012 0.000 0.623 119 A CB -0.810 18.222 19.000 0.052 0.000 0.818 119 A HN 0.539 nan 8.150 nan 0.000 0.443 120 Q N -0.524 119.248 119.800 -0.047 0.000 2.124 120 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 120 Q C 2.017 177.965 176.000 -0.086 0.000 0.977 120 Q CA 2.029 57.802 55.803 -0.050 0.000 0.850 120 Q CB -0.432 28.291 28.738 -0.026 0.000 0.901 120 Q HN 0.689 nan 8.270 nan 0.000 0.429 121 M N -1.216 118.307 119.600 -0.130 0.000 2.117 121 M HA -0.186 4.294 4.480 0.000 0.000 0.262 121 M C 1.296 177.478 176.300 -0.197 0.000 1.065 121 M CA 1.385 56.589 55.300 -0.161 0.000 1.114 121 M CB -0.005 32.474 32.600 -0.203 0.000 1.361 121 M HN 0.256 nan 8.290 nan 0.000 0.408 122 M N 0.420 119.852 119.600 -0.280 0.000 2.132 122 M HA -0.133 4.347 4.480 0.000 0.000 0.263 122 M C 2.056 178.280 176.300 -0.128 0.000 1.065 122 M CA 1.245 56.404 55.300 -0.236 0.000 1.122 122 M CB -1.367 31.068 32.600 -0.275 0.000 1.365 122 M HN 0.288 nan 8.290 nan 0.000 0.411 123 I N 0.777 121.286 120.570 -0.102 0.000 2.264 123 I HA -0.253 3.917 4.170 0.000 0.000 0.248 123 I C 1.378 177.462 176.117 -0.055 0.000 1.111 123 I CA 1.427 62.690 61.300 -0.062 0.000 1.382 123 I CB -1.419 36.553 38.000 -0.046 0.000 1.060 123 I HN 0.237 nan 8.210 nan 0.000 0.418 124 D N 0.153 120.516 120.400 -0.063 0.000 2.349 124 D HA 0.156 4.797 4.640 0.000 0.000 0.224 124 D C 1.708 177.979 176.300 -0.049 0.000 1.029 124 D CA 1.000 54.970 54.000 -0.050 0.000 0.879 124 D CB 0.332 41.104 40.800 -0.048 0.000 0.906 124 D HN 0.480 nan 8.370 nan 0.000 0.528 125 G N -0.822 107.943 108.800 -0.059 0.000 2.227 125 G HA2 0.077 4.037 3.960 0.000 0.000 0.168 125 G HA3 0.077 4.037 3.960 0.000 0.000 0.168 125 G C 0.730 175.593 174.900 -0.062 0.000 1.006 125 G CA 0.031 45.101 45.100 -0.050 0.000 0.684 125 G HN 0.743 nan 8.290 nan 0.000 0.489 126 G N -0.474 108.269 108.800 -0.095 0.000 2.782 126 G HA2 0.063 4.024 3.960 0.000 0.000 0.228 126 G HA3 0.063 4.024 3.960 0.000 0.000 0.228 126 G C -0.112 174.738 174.900 -0.082 0.000 1.372 126 G CA 0.443 45.474 45.100 -0.115 0.000 0.862 126 G HN 1.164 nan 8.290 nan 0.000 0.547 127 R N 0.055 120.514 120.500 -0.069 0.000 2.389 127 R HA 0.470 4.810 4.340 0.000 0.000 0.295 127 R C 0.873 177.163 176.300 -0.017 0.000 1.075 127 R CA 0.432 56.512 56.100 -0.034 0.000 1.005 127 R CB 0.465 30.760 30.300 -0.010 0.000 0.987 127 R HN 0.923 nan 8.270 nan 0.000 0.452 128 S N 4.645 120.339 115.700 -0.010 0.000 2.548 128 S HA 0.194 4.664 4.470 0.000 0.000 0.277 128 S C -1.279 173.327 174.600 0.010 0.000 1.315 128 S CA -1.484 56.716 58.200 0.000 0.000 1.050 128 S CB 1.150 64.352 63.200 0.002 0.000 0.918 128 S HN 0.636 nan 8.310 nan 0.000 0.497 129 P HA 0.087 nan 4.420 nan 0.000 0.221 129 P C 0.267 177.590 177.300 0.038 0.000 1.150 129 P CA 0.374 63.490 63.100 0.027 0.000 0.800 129 P CB -0.398 31.324 31.700 0.036 0.000 0.787 130 A N 0.584 123.429 122.820 0.041 0.000 2.563 130 A HA 0.341 4.661 4.320 0.000 0.000 0.256 130 A C 1.584 179.194 177.584 0.043 0.000 1.056 130 A CA 0.857 52.926 52.037 0.053 0.000 0.775 130 A CB -1.481 17.543 19.000 0.040 0.000 0.973 130 A HN 0.432 nan 8.150 nan 0.000 0.516 131 G N 0.598 109.432 108.800 0.057 0.000 2.195 131 G HA2 -0.154 3.807 3.960 0.000 0.000 0.246 131 G HA3 -0.154 3.807 3.960 0.000 0.000 0.246 131 G C 0.643 175.533 174.900 -0.015 0.000 0.984 131 G CA 0.586 45.702 45.100 0.026 0.000 0.633 131 G HN 2.301 nan 8.290 nan 0.000 0.525 132 V N -2.614 117.290 119.914 -0.017 0.000 2.854 132 V HA 0.723 4.843 4.120 0.000 0.000 0.366 132 V C 1.284 177.344 176.094 -0.057 0.000 1.322 132 V CA 0.478 62.756 62.300 -0.036 0.000 1.243 132 V CB 0.268 32.082 31.823 -0.013 0.000 1.337 132 V HN 0.198 nan 8.190 nan 0.000 0.585 133 R N 0.464 120.897 120.500 -0.112 0.000 2.164 133 R HA 0.430 4.770 4.340 0.000 0.000 0.198 133 R C 0.991 177.126 176.300 -0.274 0.000 1.028 133 R CA 0.995 57.015 56.100 -0.134 0.000 1.083 133 R CB 0.462 30.742 30.300 -0.034 0.000 1.026 133 R HN 0.513 nan 8.270 nan 0.000 0.514 134 S N -0.689 114.686 115.700 -0.540 0.000 2.538 134 S HA 0.376 4.846 4.470 0.000 0.000 0.288 134 S C 0.647 175.051 174.600 -0.326 0.000 1.108 134 S CA -0.731 57.159 58.200 -0.517 0.000 0.971 134 S CB 1.031 63.645 63.200 -0.976 0.000 1.041 134 S HN 0.159 nan 8.310 nan 0.000 0.483 135 I N 4.401 124.867 120.570 -0.173 0.000 2.406 135 I HA -0.034 4.136 4.170 0.000 0.000 0.249 135 I C 2.325 178.396 176.117 -0.076 0.000 1.122 135 I CA 0.771 62.011 61.300 -0.101 0.000 1.431 135 I CB -0.104 37.862 38.000 -0.056 0.000 1.087 135 I HN 0.716 nan 8.210 nan 0.000 0.424 136 K N 1.001 121.360 120.400 -0.068 0.000 2.361 136 K HA 0.096 4.416 4.320 0.000 0.000 0.196 136 K C 1.770 178.375 176.600 0.008 0.000 1.039 136 K CA 1.093 57.368 56.287 -0.020 0.000 1.001 136 K CB 0.003 32.502 32.500 -0.002 0.000 0.795 136 K HN 0.211 nan 8.250 nan 0.000 0.495 137 G N 0.646 109.430 108.800 -0.027 0.000 2.796 137 G HA2 0.165 4.125 3.960 0.000 0.000 0.210 137 G HA3 0.165 4.125 3.960 0.000 0.000 0.210 137 G C 0.999 175.989 174.900 0.151 0.000 1.146 137 G CA 0.160 45.352 45.100 0.153 0.000 0.779 137 G HN 0.476 nan 8.290 nan 0.000 0.535 138 G N -0.734 108.033 108.800 -0.056 0.000 2.166 138 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 138 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 138 G C 0.269 175.198 174.900 0.048 0.000 0.986 138 G CA 0.979 46.075 45.100 -0.007 0.000 0.683 138 G HN 1.078 nan 8.290 nan 0.000 0.527 139 Y N 0.000 120.306 120.300 0.010 0.000 2.660 139 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 139 Y CA 0.000 58.106 58.100 0.009 0.000 1.940 139 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 139 Y HN 0.000 nan 8.280 nan 0.000 0.758