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 2z5s_1_M DATA FIRST_RESID 15 DATA SEQUENCE RTLXXEGTQV HPRAPLLQIL KVAGAQEEVF TLKEVMHYLG QYIMMKQLYD DATA SEQUENCE KQRQHIVHCH DDPLGELLEV GSFSVKNPSP VYEMLKRNLV ILXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXKI 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 15 R HA 0.000 nan 4.340 nan 0.000 0.208 15 R C 0.000 176.295 176.300 -0.009 0.000 0.893 15 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 15 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 16 T N 2.533 117.079 114.554 -0.012 0.000 2.794 16 T HA 0.499 4.848 4.350 -0.001 0.000 0.280 16 T C 0.141 174.827 174.700 -0.023 0.000 0.987 16 T CA -0.524 61.562 62.100 -0.023 0.000 0.993 16 T CB 1.797 70.652 68.868 -0.023 0.000 0.939 16 T HN 0.067 nan 8.240 nan 0.000 0.449 21 G N 2.443 111.256 108.800 0.021 0.000 2.328 21 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.256 21 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.256 21 G C 0.566 175.483 174.900 0.029 0.000 1.014 21 G CA 0.633 45.747 45.100 0.023 0.000 0.620 21 G HN 0.471 nan 8.290 nan 0.000 0.530 22 T N 2.316 116.887 114.554 0.029 0.000 2.908 22 T HA 0.419 4.768 4.350 -0.001 0.000 0.301 22 T C 0.455 175.186 174.700 0.052 0.000 1.019 22 T CA 0.706 62.826 62.100 0.033 0.000 1.152 22 T CB 0.907 69.792 68.868 0.028 0.000 0.966 22 T HN 0.609 nan 8.240 nan 0.000 0.540 23 Q N 1.688 121.521 119.800 0.055 0.000 2.256 23 Q HA 0.571 4.910 4.340 -0.001 0.000 0.254 23 Q C -0.167 175.892 176.000 0.100 0.000 0.916 23 Q CA -0.901 54.949 55.803 0.078 0.000 0.932 23 Q CB 0.954 29.726 28.738 0.057 0.000 1.207 23 Q HN 0.578 nan 8.270 nan 0.000 0.426 24 V N -1.708 118.294 119.914 0.147 0.000 2.715 24 V HA 0.517 4.637 4.120 -0.001 0.000 0.310 24 V C -0.733 175.510 176.094 0.249 0.000 1.054 24 V CA -0.856 61.539 62.300 0.159 0.000 0.928 24 V CB 1.915 33.808 31.823 0.118 0.000 1.007 24 V HN 0.950 nan 8.190 nan 0.000 0.437 25 H N 4.204 123.340 119.070 0.108 0.000 2.551 25 H HA 0.553 5.108 4.556 -0.001 0.000 0.321 25 H C -2.804 172.572 175.328 0.081 0.000 1.028 25 H CA -2.272 53.849 56.048 0.122 0.000 1.215 25 H CB 2.551 32.360 29.762 0.078 0.000 1.414 25 H HN 0.551 nan 8.280 nan 0.000 0.480 26 P HA 0.102 nan 4.420 nan 0.000 0.280 26 P C -0.309 176.695 177.300 -0.493 0.000 1.244 26 P CA -0.438 62.467 63.100 -0.325 0.000 0.784 26 P CB 0.919 32.447 31.700 -0.286 0.000 0.913 27 R N 2.202 122.535 120.500 -0.279 0.000 2.827 27 R HA 0.313 4.652 4.340 -0.001 0.000 0.269 27 R C 1.240 177.440 176.300 -0.166 0.000 1.048 27 R CA -0.241 55.740 56.100 -0.198 0.000 1.173 27 R CB -0.451 29.791 30.300 -0.096 0.000 1.070 27 R HN 0.401 nan 8.270 nan 0.000 0.498 28 A N 2.234 124.997 122.820 -0.096 0.000 1.927 28 A HA -0.134 4.185 4.320 -0.001 0.000 0.220 28 A C -0.448 177.094 177.584 -0.070 0.000 1.185 28 A CA 1.454 53.455 52.037 -0.060 0.000 0.639 28 A CB -1.540 17.449 19.000 -0.019 0.000 0.820 28 A HN 0.687 nan 8.150 nan 0.000 0.451 29 P HA -0.133 nan 4.420 nan 0.000 0.215 29 P C 1.659 178.891 177.300 -0.113 0.000 1.157 29 P CA 0.875 63.929 63.100 -0.078 0.000 0.868 29 P CB -0.117 31.541 31.700 -0.071 0.000 0.788 30 L N -0.868 120.272 121.223 -0.138 0.000 2.046 30 L HA -0.095 4.244 4.340 -0.001 0.000 0.208 30 L C 2.262 179.012 176.870 -0.199 0.000 1.077 30 L CA 1.608 56.339 54.840 -0.182 0.000 0.747 30 L CB -1.472 40.474 42.059 -0.189 0.000 0.896 30 L HN -0.118 nan 8.230 nan 0.000 0.432 31 L N -1.010 120.109 121.223 -0.172 0.000 2.079 31 L HA -0.279 4.060 4.340 -0.001 0.000 0.210 31 L C 2.619 179.435 176.870 -0.090 0.000 1.081 31 L CA 1.461 56.219 54.840 -0.136 0.000 0.752 31 L CB -0.231 41.787 42.059 -0.068 0.000 0.896 31 L HN 0.489 nan 8.230 nan 0.000 0.433 32 Q N -0.322 119.433 119.800 -0.075 0.000 2.061 32 Q HA -0.260 4.079 4.340 -0.001 0.000 0.204 32 Q C 2.240 178.215 176.000 -0.042 0.000 0.984 32 Q CA 1.870 57.648 55.803 -0.041 0.000 0.846 32 Q CB -0.138 28.581 28.738 -0.032 0.000 0.902 32 Q HN 0.553 nan 8.270 nan 0.000 0.421 33 I N 0.621 121.120 120.570 -0.119 0.000 2.226 33 I HA -0.308 3.861 4.170 -0.001 0.000 0.245 33 I C 2.139 178.193 176.117 -0.105 0.000 1.100 33 I CA 1.011 62.185 61.300 -0.210 0.000 1.374 33 I CB -0.128 37.571 38.000 -0.502 0.000 1.057 33 I HN 0.202 nan 8.210 nan 0.000 0.413 34 L N 0.025 121.161 121.223 -0.145 0.000 2.093 34 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 34 L C 2.494 179.297 176.870 -0.112 0.000 1.085 34 L CA 1.382 56.133 54.840 -0.150 0.000 0.755 34 L CB -0.647 41.198 42.059 -0.357 0.000 0.904 34 L HN 0.177 nan 8.230 nan 0.000 0.435 35 K N -0.079 120.288 120.400 -0.055 0.000 2.026 35 K HA -0.128 4.191 4.320 -0.001 0.000 0.208 35 K C 2.083 178.702 176.600 0.032 0.000 1.048 35 K CA 1.180 57.458 56.287 -0.014 0.000 0.929 35 K CB -0.294 32.212 32.500 0.010 0.000 0.713 35 K HN 0.054 nan 8.250 nan 0.000 0.439 36 V N 1.555 121.517 119.914 0.079 0.000 2.324 36 V HA -0.287 3.832 4.120 -0.001 0.000 0.250 36 V C 2.280 178.460 176.094 0.144 0.000 1.060 36 V CA 2.124 64.499 62.300 0.124 0.000 1.042 36 V CB -0.703 31.248 31.823 0.213 0.000 0.650 36 V HN 0.390 nan 8.190 nan 0.000 0.450 37 A N -0.990 121.954 122.820 0.206 0.000 2.121 37 A HA 0.273 4.592 4.320 -0.001 0.000 0.218 37 A C 1.965 179.684 177.584 0.225 0.000 1.154 37 A CA 1.528 53.709 52.037 0.240 0.000 0.679 37 A CB -0.351 18.853 19.000 0.340 0.000 0.795 37 A HN 1.232 nan 8.150 nan 0.000 0.458 38 G N -2.910 105.953 108.800 0.105 0.000 2.198 38 G HA2 0.240 4.199 3.960 -0.001 0.000 0.156 38 G HA3 0.240 4.199 3.960 -0.001 0.000 0.156 38 G C 0.274 175.150 174.900 -0.040 0.000 1.012 38 G CA -0.005 45.157 45.100 0.105 0.000 0.692 38 G HN 1.405 nan 8.290 nan 0.000 0.492 39 A N -0.027 122.571 122.820 -0.371 0.000 2.488 39 A HA 0.619 4.938 4.320 -0.001 0.000 0.249 39 A C 0.789 178.308 177.584 -0.108 0.000 1.083 39 A CA 0.579 52.331 52.037 -0.475 0.000 0.768 39 A CB 0.471 19.203 19.000 -0.447 0.000 1.017 39 A HN 0.261 nan 8.150 nan 0.000 0.496 40 Q N 1.105 120.865 119.800 -0.067 0.000 2.225 40 Q HA 0.276 4.616 4.340 -0.001 0.000 0.259 40 Q C -0.910 175.040 176.000 -0.083 0.000 0.872 40 Q CA 0.478 56.259 55.803 -0.037 0.000 1.042 40 Q CB 0.235 28.969 28.738 -0.006 0.000 1.142 40 Q HN 0.852 nan 8.270 nan 0.000 0.463 41 E N -1.303 118.817 120.200 -0.134 0.000 2.413 41 E HA 0.179 4.528 4.350 -0.001 0.000 0.277 41 E C -0.129 176.347 176.600 -0.206 0.000 0.958 41 E CA -0.431 55.782 56.400 -0.312 0.000 0.779 41 E CB 1.213 30.478 29.700 -0.724 0.000 1.278 41 E HN 0.194 nan 8.360 nan 0.000 0.456 42 E N -0.070 120.042 120.200 -0.148 0.000 2.413 42 E HA 0.155 4.504 4.350 -0.001 0.000 0.203 42 E C -0.058 176.645 176.600 0.172 0.000 0.957 42 E CA 0.093 56.566 56.400 0.123 0.000 0.950 42 E CB 0.705 30.480 29.700 0.125 0.000 0.957 42 E HN 0.107 nan 8.360 nan 0.000 0.497 43 V N 1.638 121.455 119.914 -0.162 0.000 2.495 43 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 43 V C -1.047 174.850 176.094 -0.329 0.000 1.031 43 V CA -0.676 61.592 62.300 -0.052 0.000 0.871 43 V CB 0.914 32.718 31.823 -0.030 0.000 0.988 43 V HN 0.116 nan 8.190 nan 0.000 0.432 44 F N 0.982 120.981 119.950 0.081 0.000 2.613 44 F HA 0.653 5.180 4.527 0.001 0.000 0.314 44 F C 0.670 176.513 175.800 0.072 0.000 1.075 44 F CA -0.729 57.324 58.000 0.088 0.000 0.945 44 F CB 2.168 41.230 39.000 0.104 0.000 1.310 44 F HN 0.563 nan 8.300 nan 0.000 0.467 45 T N -0.479 114.230 114.554 0.258 0.000 2.847 45 T HA 0.228 4.577 4.350 -0.001 0.000 0.279 45 T C 0.963 175.771 174.700 0.181 0.000 0.984 45 T CA -0.741 61.460 62.100 0.169 0.000 0.988 45 T CB 0.868 69.801 68.868 0.108 0.000 1.040 45 T HN 0.468 nan 8.240 nan 0.000 0.528 46 L N 0.957 122.249 121.223 0.115 0.000 2.046 46 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 46 L C 2.603 179.535 176.870 0.103 0.000 1.077 46 L CA 2.219 57.114 54.840 0.092 0.000 0.747 46 L CB -1.215 40.877 42.059 0.055 0.000 0.896 46 L HN 0.980 nan 8.230 nan 0.000 0.432 47 K N -0.808 119.650 120.400 0.096 0.000 2.217 47 K HA -0.145 4.174 4.320 -0.001 0.000 0.202 47 K C 1.597 178.271 176.600 0.122 0.000 1.051 47 K CA 1.165 57.508 56.287 0.093 0.000 0.952 47 K CB -0.186 32.351 32.500 0.061 0.000 0.736 47 K HN 0.274 nan 8.250 nan 0.000 0.453 48 E N 0.873 121.173 120.200 0.167 0.000 2.152 48 E HA -0.097 4.252 4.350 -0.001 0.000 0.192 48 E C 1.887 178.705 176.600 0.364 0.000 0.983 48 E CA 0.948 57.507 56.400 0.266 0.000 0.818 48 E CB 0.139 30.086 29.700 0.412 0.000 0.758 48 E HN 0.125 nan 8.360 nan 0.000 0.467 49 V N 0.982 121.032 119.914 0.226 0.000 2.323 49 V HA -0.254 3.865 4.120 -0.001 0.000 0.244 49 V C 2.229 178.381 176.094 0.097 0.000 1.041 49 V CA 1.275 63.623 62.300 0.080 0.000 1.025 49 V CB -0.295 31.518 31.823 -0.016 0.000 0.656 49 V HN 0.339 nan 8.190 nan 0.000 0.451 50 M N -0.335 119.327 119.600 0.104 0.000 2.117 50 M HA -0.184 4.295 4.480 -0.001 0.000 0.262 50 M C 2.199 178.546 176.300 0.079 0.000 1.065 50 M CA 2.138 57.493 55.300 0.092 0.000 1.114 50 M CB -1.588 31.078 32.600 0.110 0.000 1.361 50 M HN 0.577 nan 8.290 nan 0.000 0.408 51 H N 0.013 119.077 119.070 -0.011 0.000 2.252 51 H HA -0.236 4.320 4.556 -0.000 0.000 0.292 51 H C 1.779 177.044 175.328 -0.105 0.000 1.082 51 H CA 2.564 58.544 56.048 -0.114 0.000 1.229 51 H CB -0.384 29.216 29.762 -0.270 0.000 1.353 51 H HN 0.302 nan 8.280 nan 0.000 0.488 52 Y N -0.459 119.883 120.300 0.070 0.000 2.293 52 Y HA -0.116 4.433 4.550 -0.002 0.000 0.291 52 Y C 2.453 178.354 175.900 0.003 0.000 1.137 52 Y CA 0.952 59.067 58.100 0.025 0.000 1.202 52 Y CB -0.526 38.008 38.460 0.122 0.000 0.990 52 Y HN 0.321 nan 8.280 nan 0.000 0.537 53 L N 0.152 121.449 121.223 0.123 0.000 2.012 53 L HA -0.072 4.267 4.340 -0.001 0.000 0.210 53 L C 2.249 179.188 176.870 0.115 0.000 1.073 53 L CA 2.375 57.261 54.840 0.076 0.000 0.748 53 L CB -1.432 40.636 42.059 0.015 0.000 0.891 53 L HN 0.180 nan 8.230 nan 0.000 0.431 54 G N -1.250 107.578 108.800 0.046 0.000 2.408 54 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 54 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 54 G C 1.417 176.323 174.900 0.010 0.000 1.150 54 G CA 0.464 45.581 45.100 0.028 0.000 0.776 54 G HN 0.463 nan 8.290 nan 0.000 0.542 55 Q N -0.345 119.419 119.800 -0.059 0.000 2.061 55 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 55 Q C 2.150 178.208 176.000 0.095 0.000 0.984 55 Q CA 1.325 57.117 55.803 -0.017 0.000 0.846 55 Q CB -0.564 28.161 28.738 -0.021 0.000 0.902 55 Q HN 0.681 nan 8.270 nan 0.000 0.421 56 Y N 0.794 121.115 120.300 0.036 0.000 2.128 56 Y HA -0.216 4.333 4.550 -0.002 0.000 0.284 56 Y C 2.143 178.071 175.900 0.047 0.000 1.154 56 Y CA 1.515 59.642 58.100 0.044 0.000 1.149 56 Y CB -0.223 38.262 38.460 0.041 0.000 0.976 56 Y HN 0.025 nan 8.280 nan 0.000 0.505 57 I N -0.673 120.040 120.570 0.238 0.000 2.252 57 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 57 I C 2.530 178.734 176.117 0.144 0.000 1.102 57 I CA 1.181 62.590 61.300 0.182 0.000 1.385 57 I CB -0.375 37.755 38.000 0.217 0.000 1.064 57 I HN 0.326 nan 8.210 nan 0.000 0.414 58 M N -0.094 119.602 119.600 0.160 0.000 2.084 58 M HA -0.290 4.189 4.480 -0.001 0.000 0.259 58 M C 2.574 178.932 176.300 0.096 0.000 1.072 58 M CA 2.211 57.632 55.300 0.202 0.000 1.107 58 M CB -0.498 32.154 32.600 0.086 0.000 1.299 58 M HN 0.222 nan 8.290 nan 0.000 0.413 59 M N -0.585 119.014 119.600 -0.002 0.000 2.082 59 M HA -0.239 4.240 4.480 -0.001 0.000 0.258 59 M C 1.918 178.138 176.300 -0.134 0.000 1.069 59 M CA 1.787 57.050 55.300 -0.062 0.000 1.102 59 M CB -0.455 32.094 32.600 -0.085 0.000 1.336 59 M HN 0.027 nan 8.290 nan 0.000 0.404 60 K N 0.211 120.469 120.400 -0.237 0.000 2.432 60 K HA 0.005 4.325 4.320 -0.001 0.000 0.196 60 K C 0.008 176.475 176.600 -0.222 0.000 1.038 60 K CA 0.392 56.513 56.287 -0.277 0.000 0.986 60 K CB 0.040 32.266 32.500 -0.457 0.000 0.782 60 K HN 0.276 nan 8.250 nan 0.000 0.485 61 Q N -0.441 119.228 119.800 -0.219 0.000 2.463 61 Q HA -0.217 4.122 4.340 -0.001 0.000 0.299 61 Q C 0.184 175.882 176.000 -0.504 0.000 1.353 61 Q CA 0.210 55.733 55.803 -0.466 0.000 0.828 61 Q CB -1.989 26.508 28.738 -0.403 0.000 1.157 61 Q HN 0.308 nan 8.270 nan 0.000 0.436 62 L N -0.509 120.546 121.223 -0.281 0.000 2.313 62 L HA -0.011 4.328 4.340 -0.001 0.000 0.214 62 L C 1.135 177.923 176.870 -0.137 0.000 1.119 62 L CA 0.360 55.109 54.840 -0.151 0.000 0.809 62 L CB -0.321 41.727 42.059 -0.019 0.000 0.933 62 L HN 0.426 nan 8.230 nan 0.000 0.449 63 Y N -0.439 119.807 120.300 -0.090 0.000 2.702 63 Y HA 0.069 4.618 4.550 -0.001 0.000 0.336 63 Y C 0.431 176.297 175.900 -0.057 0.000 1.235 63 Y CA -1.388 56.629 58.100 -0.139 0.000 1.492 63 Y CB -0.310 38.079 38.460 -0.119 0.000 1.308 63 Y HN -0.078 nan 8.280 nan 0.000 0.589 64 D N 2.288 122.718 120.400 0.050 0.000 2.425 64 D HA 0.018 4.657 4.640 -0.001 0.000 0.247 64 D C 0.220 176.626 176.300 0.175 0.000 1.147 64 D CA -0.097 53.984 54.000 0.135 0.000 0.879 64 D CB 1.296 42.157 40.800 0.102 0.000 1.179 64 D HN 0.659 nan 8.370 nan 0.000 0.456 65 K N 1.844 122.321 120.400 0.129 0.000 2.296 65 K HA -0.016 4.304 4.320 -0.001 0.000 0.200 65 K C 1.827 178.498 176.600 0.119 0.000 1.048 65 K CA 0.934 57.317 56.287 0.161 0.000 0.966 65 K CB 0.193 32.743 32.500 0.084 0.000 0.754 65 K HN 0.446 nan 8.250 nan 0.000 0.466 66 Q N -0.079 119.772 119.800 0.085 0.000 2.165 66 Q HA 0.082 4.421 4.340 -0.001 0.000 0.197 66 Q C 0.032 176.078 176.000 0.077 0.000 0.952 66 Q CA 0.806 56.650 55.803 0.068 0.000 0.848 66 Q CB 0.478 29.248 28.738 0.054 0.000 0.931 66 Q HN 0.107 nan 8.270 nan 0.000 0.470 67 R N 1.493 122.034 120.500 0.069 0.000 2.664 67 R HA 0.220 4.559 4.340 -0.001 0.000 0.281 67 R C 0.289 176.573 176.300 -0.028 0.000 1.383 67 R CA -0.063 56.078 56.100 0.068 0.000 1.563 67 R CB 0.553 30.864 30.300 0.017 0.000 1.131 67 R HN 0.260 nan 8.270 nan 0.000 0.599 68 Q N 0.389 120.230 119.800 0.068 0.000 2.500 68 Q HA -0.132 4.207 4.340 -0.001 0.000 0.213 68 Q C 1.104 177.077 176.000 -0.046 0.000 0.974 68 Q CA 1.294 57.102 55.803 0.009 0.000 0.918 68 Q CB -0.072 28.632 28.738 -0.057 0.000 0.980 68 Q HN 0.737 nan 8.270 nan 0.000 0.505 69 H N -1.284 117.733 119.070 -0.088 0.000 2.495 69 H HA 0.071 4.626 4.556 -0.001 0.000 0.287 69 H C 0.473 175.688 175.328 -0.189 0.000 1.033 69 H CA -0.030 55.950 56.048 -0.114 0.000 1.307 69 H CB 0.188 29.905 29.762 -0.074 0.000 1.401 69 H HN -0.002 nan 8.280 nan 0.000 0.555 70 I N 2.614 122.781 120.570 -0.671 0.000 2.342 70 I HA 0.153 4.323 4.170 -0.001 0.000 0.291 70 I C -0.301 175.451 176.117 -0.607 0.000 1.010 70 I CA -0.789 60.123 61.300 -0.646 0.000 1.308 70 I CB 1.567 39.183 38.000 -0.640 0.000 1.400 70 I HN 0.075 nan 8.210 nan 0.000 0.488 71 V N 6.390 125.855 119.914 -0.748 0.000 2.384 71 V HA 0.287 4.407 4.120 -0.001 0.000 0.287 71 V C -0.047 175.738 176.094 -0.516 0.000 1.020 71 V CA -0.745 61.184 62.300 -0.619 0.000 0.850 71 V CB 1.416 32.758 31.823 -0.801 0.000 0.987 71 V HN 0.549 nan 8.190 nan 0.000 0.436 72 H N 4.025 123.036 119.070 -0.098 0.000 2.761 72 H HA 0.215 4.770 4.556 -0.001 0.000 0.284 72 H C 0.481 175.768 175.328 -0.069 0.000 1.105 72 H CA -0.363 55.687 56.048 0.002 0.000 1.352 72 H CB 1.163 30.958 29.762 0.055 0.000 1.423 72 H HN 0.910 nan 8.280 nan 0.000 0.464 73 C N 2.385 121.752 119.300 0.112 0.000 2.863 73 C HA 0.160 4.619 4.460 -0.001 0.000 0.284 73 C C 1.861 176.866 174.990 0.024 0.000 1.426 73 C CA -0.636 58.419 59.018 0.062 0.000 1.782 73 C CB -1.423 26.424 27.740 0.178 0.000 2.554 73 C HN 0.856 nan 8.230 nan 0.000 0.566 74 H N 0.300 119.425 119.070 0.091 0.000 2.403 74 H HA 0.064 4.619 4.556 -0.001 0.000 0.298 74 H C -0.498 174.855 175.328 0.043 0.000 1.059 74 H CA 1.262 57.347 56.048 0.062 0.000 1.363 74 H CB -0.258 29.536 29.762 0.053 0.000 1.410 74 H HN 0.429 nan 8.280 nan 0.000 0.528 75 D N 1.458 121.785 120.400 -0.120 0.000 2.930 75 D HA 0.217 4.856 4.640 -0.001 0.000 0.304 75 D C -0.822 175.453 176.300 -0.042 0.000 1.298 75 D CA -0.113 53.878 54.000 -0.016 0.000 0.949 75 D CB 0.615 41.429 40.800 0.023 0.000 1.013 75 D HN 0.306 nan 8.370 nan 0.000 0.510 76 D N -0.200 120.196 120.400 -0.007 0.000 2.837 76 D HA 0.119 4.759 4.640 -0.001 0.000 0.220 76 D C -2.076 174.256 176.300 0.052 0.000 1.236 76 D CA -2.032 51.988 54.000 0.033 0.000 0.838 76 D CB 2.616 43.447 40.800 0.052 0.000 1.647 76 D HN -0.204 nan 8.370 nan 0.000 0.486 77 P HA -0.140 nan 4.420 nan 0.000 0.218 77 P C 1.524 178.809 177.300 -0.025 0.000 1.146 77 P CA 0.631 63.745 63.100 0.024 0.000 0.820 77 P CB 0.310 32.034 31.700 0.040 0.000 0.778 78 L N -0.566 120.651 121.223 -0.009 0.000 2.072 78 L HA 0.047 4.386 4.340 -0.001 0.000 0.205 78 L C 2.346 179.210 176.870 -0.011 0.000 1.079 78 L CA 2.209 57.008 54.840 -0.068 0.000 0.752 78 L CB -1.604 40.434 42.059 -0.034 0.000 0.906 78 L HN -0.046 nan 8.230 nan 0.000 0.436 79 G N -0.720 108.105 108.800 0.042 0.000 2.513 79 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.219 79 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.219 79 G C 1.362 176.275 174.900 0.021 0.000 1.160 79 G CA 1.071 46.204 45.100 0.054 0.000 0.767 79 G HN 0.569 nan 8.290 nan 0.000 0.571 80 E N 0.114 120.320 120.200 0.009 0.000 2.097 80 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 80 E C 2.553 179.137 176.600 -0.028 0.000 1.000 80 E CA 0.902 57.299 56.400 -0.005 0.000 0.804 80 E CB -0.257 29.439 29.700 -0.008 0.000 0.740 80 E HN 0.424 nan 8.360 nan 0.000 0.454 81 L N 0.395 121.588 121.223 -0.051 0.000 2.005 81 L HA -0.169 4.170 4.340 -0.001 0.000 0.207 81 L C 2.442 179.263 176.870 -0.081 0.000 1.072 81 L CA 0.944 55.738 54.840 -0.076 0.000 0.744 81 L CB -0.261 41.731 42.059 -0.112 0.000 0.895 81 L HN 0.160 nan 8.230 nan 0.000 0.433 82 L N -0.758 120.411 121.223 -0.089 0.000 2.201 82 L HA -0.134 4.205 4.340 -0.001 0.000 0.212 82 L C 0.633 177.464 176.870 -0.066 0.000 1.105 82 L CA 0.588 55.361 54.840 -0.113 0.000 0.775 82 L CB -0.459 41.512 42.059 -0.147 0.000 0.913 82 L HN 0.327 nan 8.230 nan 0.000 0.440 83 E N -0.887 119.295 120.200 -0.029 0.000 2.791 83 E HA -0.179 4.170 4.350 -0.001 0.000 0.271 83 E C -0.405 176.201 176.600 0.009 0.000 1.044 83 E CA 0.453 56.848 56.400 -0.008 0.000 0.814 83 E CB -2.074 27.616 29.700 -0.017 0.000 1.400 83 E HN 0.459 nan 8.360 nan 0.000 0.423 84 V N -4.880 115.052 119.914 0.029 0.000 3.078 84 V HA 0.800 4.919 4.120 -0.001 0.000 0.311 84 V C 1.147 177.308 176.094 0.112 0.000 1.138 84 V CA -0.232 62.105 62.300 0.063 0.000 1.007 84 V CB 2.018 33.883 31.823 0.069 0.000 1.045 84 V HN 0.041 nan 8.190 nan 0.000 0.432 85 G N 0.635 109.510 108.800 0.126 0.000 2.623 85 G HA2 0.427 4.386 3.960 -0.001 0.000 0.214 85 G HA3 0.427 4.386 3.960 -0.001 0.000 0.214 85 G C 0.443 175.494 174.900 0.250 0.000 1.138 85 G CA 0.798 46.011 45.100 0.189 0.000 0.794 85 G HN 0.936 nan 8.290 nan 0.000 0.535 86 S N -1.617 114.202 115.700 0.197 0.000 2.552 86 S HA 0.618 5.087 4.470 -0.001 0.000 0.272 86 S C -1.431 173.291 174.600 0.203 0.000 1.150 86 S CA -0.772 57.513 58.200 0.141 0.000 0.849 86 S CB 1.532 64.781 63.200 0.083 0.000 1.113 86 S HN 0.543 nan 8.310 nan 0.000 0.458 87 F N -0.712 119.199 119.950 -0.064 0.000 2.685 87 F HA 0.878 5.404 4.527 -0.001 0.000 0.315 87 F C -0.609 175.140 175.800 -0.085 0.000 1.126 87 F CA -0.883 57.080 58.000 -0.062 0.000 0.950 87 F CB 1.271 40.235 39.000 -0.059 0.000 1.360 87 F HN 0.461 nan 8.300 nan 0.000 0.469 88 S N 0.715 116.449 115.700 0.057 0.000 2.451 88 S HA 0.453 4.922 4.470 -0.001 0.000 0.301 88 S C 0.525 175.197 174.600 0.119 0.000 1.116 88 S CA -0.581 57.608 58.200 -0.020 0.000 1.093 88 S CB 1.490 64.749 63.200 0.098 0.000 1.017 88 S HN 0.687 nan 8.310 nan 0.000 0.482 89 V N 6.035 125.957 119.914 0.014 0.000 2.660 89 V HA -0.144 3.975 4.120 -0.001 0.000 0.257 89 V C 1.963 178.127 176.094 0.117 0.000 1.088 89 V CA 1.747 64.113 62.300 0.111 0.000 1.106 89 V CB -0.620 31.230 31.823 0.046 0.000 0.686 89 V HN 0.798 nan 8.190 nan 0.000 0.481 90 K N 0.027 120.495 120.400 0.114 0.000 2.404 90 K HA 0.079 4.398 4.320 -0.001 0.000 0.194 90 K C 0.673 177.327 176.600 0.089 0.000 1.023 90 K CA 0.099 56.438 56.287 0.086 0.000 1.094 90 K CB 0.080 32.612 32.500 0.054 0.000 0.841 90 K HN 0.288 nan 8.250 nan 0.000 0.523 91 N N 1.096 119.863 118.700 0.111 0.000 2.765 91 N HA 0.107 4.847 4.740 -0.001 0.000 0.277 91 N C -2.372 173.185 175.510 0.078 0.000 1.750 91 N CA -1.840 51.266 53.050 0.094 0.000 0.827 91 N CB 0.983 39.527 38.487 0.095 0.000 1.200 91 N HN -0.113 nan 8.380 nan 0.000 0.494 92 P HA 0.022 nan 4.420 nan 0.000 0.249 92 P C 1.153 178.199 177.300 -0.422 0.000 1.241 92 P CA 0.210 63.180 63.100 -0.217 0.000 0.781 92 P CB 0.528 32.046 31.700 -0.304 0.000 1.088 93 S N 1.784 117.397 115.700 -0.145 0.000 2.365 93 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 93 S C -0.514 173.990 174.600 -0.159 0.000 1.039 93 S CA 1.727 59.888 58.200 -0.065 0.000 1.033 93 S CB -1.639 61.569 63.200 0.014 0.000 0.887 93 S HN 0.129 nan 8.310 nan 0.000 0.447 94 P HA -0.051 nan 4.420 nan 0.000 0.217 94 P C 1.527 178.616 177.300 -0.352 0.000 1.148 94 P CA 0.874 63.822 63.100 -0.253 0.000 0.828 94 P CB -0.125 31.399 31.700 -0.294 0.000 0.783 95 V N -1.675 117.915 119.914 -0.539 0.000 2.283 95 V HA -0.241 3.878 4.120 -0.001 0.000 0.243 95 V C 2.177 178.099 176.094 -0.286 0.000 1.039 95 V CA 1.689 63.677 62.300 -0.520 0.000 1.016 95 V CB -1.551 29.869 31.823 -0.672 0.000 0.650 95 V HN 0.107 nan 8.190 nan 0.000 0.449 96 Y N 0.150 120.377 120.300 -0.122 0.000 2.256 96 Y HA -0.249 4.300 4.550 -0.001 0.000 0.288 96 Y C 2.670 178.527 175.900 -0.072 0.000 1.155 96 Y CA 1.356 59.410 58.100 -0.077 0.000 1.203 96 Y CB -0.107 38.323 38.460 -0.050 0.000 0.980 96 Y HN 0.259 nan 8.280 nan 0.000 0.530 97 E N 0.178 120.406 120.200 0.046 0.000 2.112 97 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 97 E C 2.200 178.784 176.600 -0.027 0.000 0.979 97 E CA 0.683 57.088 56.400 0.009 0.000 0.814 97 E CB -0.237 29.455 29.700 -0.013 0.000 0.762 97 E HN 0.247 nan 8.360 nan 0.000 0.460 98 M N 0.134 119.692 119.600 -0.070 0.000 2.117 98 M HA -0.148 4.331 4.480 -0.001 0.000 0.262 98 M C 1.732 177.994 176.300 -0.062 0.000 1.065 98 M CA 1.441 56.691 55.300 -0.084 0.000 1.114 98 M CB -0.417 32.102 32.600 -0.135 0.000 1.361 98 M HN 0.203 nan 8.290 nan 0.000 0.408 99 L N 0.641 121.841 121.223 -0.039 0.000 2.046 99 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 99 L C 2.437 179.300 176.870 -0.011 0.000 1.077 99 L CA 1.708 56.536 54.840 -0.019 0.000 0.747 99 L CB -0.758 41.320 42.059 0.032 0.000 0.896 99 L HN 0.394 nan 8.230 nan 0.000 0.432 100 K N -0.138 120.264 120.400 0.003 0.000 2.365 100 K HA -0.165 4.155 4.320 -0.001 0.000 0.199 100 K C 2.093 178.687 176.600 -0.010 0.000 1.045 100 K CA 0.775 57.062 56.287 -0.000 0.000 0.962 100 K CB -0.181 32.323 32.500 0.006 0.000 0.759 100 K HN 0.224 nan 8.250 nan 0.000 0.469 101 R N 1.062 121.550 120.500 -0.020 0.000 2.161 101 R HA 0.080 4.420 4.340 -0.001 0.000 0.213 101 R C 0.924 177.203 176.300 -0.035 0.000 1.055 101 R CA 0.727 56.812 56.100 -0.026 0.000 0.996 101 R CB 0.210 30.490 30.300 -0.032 0.000 0.901 101 R HN 0.270 nan 8.270 nan 0.000 0.456 102 N N -0.309 118.363 118.700 -0.047 0.000 2.177 102 N HA 0.131 4.871 4.740 -0.001 0.000 0.218 102 N C -0.782 174.682 175.510 -0.076 0.000 1.182 102 N CA 0.065 53.074 53.050 -0.068 0.000 0.882 102 N CB 1.233 39.665 38.487 -0.092 0.000 1.052 102 N HN 0.073 nan 8.380 nan 0.000 0.519 103 L N 1.344 122.540 121.223 -0.045 0.000 2.362 103 L HA 0.499 4.839 4.340 -0.001 0.000 0.275 103 L C -0.531 176.341 176.870 0.003 0.000 0.998 103 L CA -0.828 53.994 54.840 -0.029 0.000 0.820 103 L CB 2.720 44.772 42.059 -0.011 0.000 1.270 103 L HN -0.304 nan 8.230 nan 0.000 0.415 104 V N 3.812 123.745 119.914 0.031 0.000 2.370 104 V HA 0.200 4.319 4.120 -0.001 0.000 0.279 104 V C 0.735 176.876 176.094 0.078 0.000 1.029 104 V CA -0.343 61.996 62.300 0.064 0.000 0.870 104 V CB 1.610 33.496 31.823 0.105 0.000 0.984 104 V HN 0.628 nan 8.190 nan 0.000 0.451 105 I N 4.277 124.879 120.570 0.054 0.000 3.904 105 I HA 0.315 4.484 4.170 -0.001 0.000 0.333 105 I C 0.666 176.809 176.117 0.043 0.000 1.361 105 I CA -0.469 60.859 61.300 0.048 0.000 1.116 105 I CB -2.127 35.891 38.000 0.031 0.000 1.028 105 I HN 0.723 nan 8.210 nan 0.000 0.398 501 I N 0.000 120.571 120.570 0.002 0.000 2.984 501 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 501 I CA 0.000 61.302 61.300 0.003 0.000 1.566 501 I CB 0.000 38.002 38.000 0.004 0.000 1.214 501 I HN 0.000 nan 8.210 nan 0.000 0.494