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 3bb9_1_C DATA FIRST_RESID 23 DATA SEQUENCE AFIGVDSAAG NVVKQFHAAL QXGNEAIVRQ SLAANVQIYE GGKVERSLTE DATA SEQUENCE YANHHXLADX AYLKGLTITP KEHQITITGD IAISTSISHA QGEYKGKSID DATA SEQUENCE SXTXETLVLI KQADGRWKIT HVHWS 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.336 177.584 -0.414 0.000 1.274 23 A CA 0.000 51.923 52.037 -0.191 0.000 0.836 23 A CB 0.000 18.913 19.000 -0.144 0.000 0.831 24 F N 1.507 121.472 119.950 0.024 0.000 2.366 24 F HA 0.723 5.250 4.527 0.000 0.000 0.366 24 F C -0.341 175.444 175.800 -0.025 0.000 1.096 24 F CA -0.496 57.513 58.000 0.015 0.000 1.060 24 F CB 1.298 40.311 39.000 0.022 0.000 1.282 24 F HN 0.055 nan 8.300 nan 0.000 0.450 25 I N 1.664 122.265 120.570 0.052 0.000 2.533 25 I HA 0.477 4.647 4.170 0.000 0.000 0.290 25 I C 0.735 176.811 176.117 -0.067 0.000 1.056 25 I CA -0.860 60.439 61.300 -0.001 0.000 1.057 25 I CB 2.066 40.056 38.000 -0.017 0.000 1.240 25 I HN 0.695 nan 8.210 nan 0.000 0.423 26 G N 3.789 112.548 108.800 -0.069 0.000 2.155 26 G HA2 -0.248 3.712 3.960 0.000 0.000 0.257 26 G HA3 -0.248 3.712 3.960 0.000 0.000 0.257 26 G C 0.691 175.489 174.900 -0.170 0.000 0.983 26 G CA 0.545 45.577 45.100 -0.114 0.000 0.676 26 G HN 0.480 nan 8.290 nan 0.000 0.528 27 V N 0.038 119.852 119.914 -0.167 0.000 2.594 27 V HA 0.037 4.157 4.120 0.000 0.000 0.253 27 V C 2.628 178.649 176.094 -0.122 0.000 1.069 27 V CA 3.168 65.344 62.300 -0.207 0.000 1.082 27 V CB -0.608 31.154 31.823 -0.101 0.000 0.680 27 V HN 0.811 nan 8.190 nan 0.000 0.469 28 D N -0.220 120.128 120.400 -0.086 0.000 2.325 28 D HA 0.230 4.870 4.640 0.000 0.000 0.225 28 D C 1.189 177.446 176.300 -0.072 0.000 1.096 28 D CA 0.704 54.668 54.000 -0.061 0.000 0.844 28 D CB -0.064 40.712 40.800 -0.039 0.000 0.925 28 D HN 0.641 nan 8.370 nan 0.000 0.513 29 S N -1.756 113.876 115.700 -0.113 0.000 2.617 29 S HA 0.516 4.986 4.470 0.000 0.000 0.259 29 S C 1.978 176.494 174.600 -0.140 0.000 1.301 29 S CA 0.194 58.316 58.200 -0.130 0.000 0.984 29 S CB 1.534 64.613 63.200 -0.201 0.000 0.954 29 S HN 0.646 nan 8.310 nan 0.000 0.572 30 A N 1.196 123.945 122.820 -0.119 0.000 1.902 30 A HA 0.157 4.477 4.320 0.000 0.000 0.217 30 A C 2.425 179.846 177.584 -0.272 0.000 1.181 30 A CA 1.770 53.771 52.037 -0.061 0.000 0.623 30 A CB -1.747 17.347 19.000 0.157 0.000 0.818 30 A HN 1.346 nan 8.150 nan 0.000 0.443 31 A N -0.404 121.940 122.820 -0.792 0.000 1.908 31 A HA 0.064 4.384 4.320 0.000 0.000 0.218 31 A C 2.396 179.740 177.584 -0.400 0.000 1.181 31 A CA 1.972 53.424 52.037 -0.974 0.000 0.627 31 A CB -1.407 16.752 19.000 -1.402 0.000 0.818 31 A HN 0.794 nan 8.150 nan 0.000 0.445 32 G N -0.298 108.323 108.800 -0.298 0.000 2.448 32 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 32 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 32 G C 1.332 176.183 174.900 -0.081 0.000 1.127 32 G CA 1.141 46.143 45.100 -0.164 0.000 0.766 32 G HN 0.552 nan 8.290 nan 0.000 0.552 33 N N 0.376 119.033 118.700 -0.072 0.000 2.069 33 N HA -0.115 4.625 4.740 0.000 0.000 0.191 33 N C 2.305 177.822 175.510 0.012 0.000 1.031 33 N CA 1.244 54.287 53.050 -0.012 0.000 0.852 33 N CB -0.542 37.952 38.487 0.012 0.000 1.018 33 N HN 0.196 nan 8.380 nan 0.000 0.423 34 V N 0.252 120.169 119.914 0.005 0.000 2.358 34 V HA -0.149 3.971 4.120 0.000 0.000 0.246 34 V C 2.295 178.407 176.094 0.031 0.000 1.047 34 V CA 1.086 63.408 62.300 0.036 0.000 1.035 34 V CB -0.528 31.328 31.823 0.055 0.000 0.658 34 V HN 0.092 nan 8.190 nan 0.000 0.452 35 V N -0.054 119.843 119.914 -0.028 0.000 2.287 35 V HA -0.309 3.811 4.120 0.000 0.000 0.248 35 V C 2.429 178.434 176.094 -0.148 0.000 1.053 35 V CA 2.224 64.472 62.300 -0.086 0.000 1.027 35 V CB -0.780 31.018 31.823 -0.042 0.000 0.646 35 V HN 0.521 nan 8.190 nan 0.000 0.447 36 K N -0.315 120.075 120.400 -0.017 0.000 2.057 36 K HA -0.226 4.094 4.320 0.000 0.000 0.207 36 K C 2.326 178.970 176.600 0.073 0.000 1.049 36 K CA 1.693 58.011 56.287 0.050 0.000 0.931 36 K CB -0.254 32.287 32.500 0.069 0.000 0.714 36 K HN 0.531 nan 8.250 nan 0.000 0.440 37 Q N -0.225 119.623 119.800 0.079 0.000 2.084 37 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 37 Q C 1.984 178.077 176.000 0.155 0.000 0.978 37 Q CA 1.572 57.437 55.803 0.103 0.000 0.844 37 Q CB -0.211 28.587 28.738 0.100 0.000 0.898 37 Q HN 0.258 nan 8.270 nan 0.000 0.426 38 F N 0.888 120.846 119.950 0.012 0.000 2.069 38 F HA -0.246 4.281 4.527 0.000 0.000 0.298 38 F C 1.922 177.813 175.800 0.152 0.000 1.113 38 F CA 2.022 60.055 58.000 0.055 0.000 1.214 38 F CB -0.574 38.428 39.000 0.004 0.000 0.978 38 F HN 0.134 nan 8.300 nan 0.000 0.474 39 H N -0.622 118.423 119.070 -0.042 0.000 2.319 39 H HA -0.149 4.407 4.556 0.000 0.000 0.297 39 H C 2.350 177.606 175.328 -0.121 0.000 1.097 39 H CA 0.888 56.845 56.048 -0.152 0.000 1.285 39 H CB -0.378 29.381 29.762 -0.005 0.000 1.368 39 H HN 0.402 nan 8.280 nan 0.000 0.495 40 A N 1.059 123.935 122.820 0.093 0.000 1.930 40 A HA -0.103 4.217 4.320 0.000 0.000 0.217 40 A C 2.550 180.140 177.584 0.011 0.000 1.175 40 A CA 1.314 53.377 52.037 0.042 0.000 0.627 40 A CB -0.839 18.193 19.000 0.054 0.000 0.815 40 A HN 0.479 nan 8.150 nan 0.000 0.443 41 A N -0.432 122.400 122.820 0.020 0.000 1.933 41 A HA -0.012 4.308 4.320 0.000 0.000 0.218 41 A C 2.168 179.743 177.584 -0.015 0.000 1.175 41 A CA 1.448 53.500 52.037 0.024 0.000 0.628 41 A CB -0.508 18.542 19.000 0.083 0.000 0.814 41 A HN 0.466 nan 8.150 nan 0.000 0.444 42 L N -0.706 120.465 121.223 -0.086 0.000 2.109 42 L HA -0.111 4.229 4.340 0.000 0.000 0.207 42 L C 1.640 178.454 176.870 -0.094 0.000 1.086 42 L CA 0.534 55.308 54.840 -0.110 0.000 0.760 42 L CB -0.381 41.535 42.059 -0.238 0.000 0.910 42 L HN 0.511 nan 8.230 nan 0.000 0.437 46 N N 1.401 120.114 118.700 0.021 0.000 2.678 46 N HA 0.158 4.898 4.740 0.000 0.000 0.231 46 N C 1.026 176.568 175.510 0.053 0.000 1.038 46 N CA -0.353 52.718 53.050 0.035 0.000 0.932 46 N CB 1.432 39.942 38.487 0.038 0.000 1.176 46 N HN 0.496 nan 8.380 nan 0.000 0.511 47 E N 3.086 123.314 120.200 0.046 0.000 2.085 47 E HA -0.195 4.155 4.350 0.000 0.000 0.194 47 E C 1.347 177.993 176.600 0.075 0.000 0.994 47 E CA 1.282 57.717 56.400 0.058 0.000 0.801 47 E CB 0.161 29.884 29.700 0.038 0.000 0.743 47 E HN 0.650 nan 8.360 nan 0.000 0.453 48 A N 1.199 124.056 122.820 0.062 0.000 1.902 48 A HA -0.161 4.159 4.320 0.000 0.000 0.217 48 A C 2.097 179.729 177.584 0.081 0.000 1.181 48 A CA 1.361 53.436 52.037 0.063 0.000 0.623 48 A CB -0.411 18.618 19.000 0.049 0.000 0.818 48 A HN 0.344 nan 8.150 nan 0.000 0.443 49 I N -0.294 120.329 120.570 0.089 0.000 2.500 49 I HA -0.102 4.068 4.170 0.000 0.000 0.252 49 I C 2.419 178.634 176.117 0.163 0.000 1.142 49 I CA 0.811 62.175 61.300 0.107 0.000 1.451 49 I CB -1.260 36.797 38.000 0.094 0.000 1.093 49 I HN 0.113 nan 8.210 nan 0.000 0.430 50 V N 1.389 121.417 119.914 0.191 0.000 2.295 50 V HA -0.254 3.866 4.120 0.000 0.000 0.246 50 V C 2.697 178.936 176.094 0.241 0.000 1.049 50 V CA 1.736 64.220 62.300 0.307 0.000 1.024 50 V CB -0.699 31.309 31.823 0.309 0.000 0.648 50 V HN 0.359 nan 8.190 nan 0.000 0.447 51 R N -0.293 120.306 120.500 0.165 0.000 2.096 51 R HA -0.212 4.128 4.340 0.000 0.000 0.235 51 R C 2.426 178.778 176.300 0.087 0.000 1.127 51 R CA 1.668 57.840 56.100 0.121 0.000 0.968 51 R CB -0.387 29.967 30.300 0.091 0.000 0.861 51 R HN 0.606 nan 8.270 nan 0.000 0.440 52 Q N 0.429 120.280 119.800 0.086 0.000 2.170 52 Q HA -0.130 4.210 4.340 0.000 0.000 0.203 52 Q C 1.449 177.483 176.000 0.057 0.000 0.976 52 Q CA 1.777 57.620 55.803 0.065 0.000 0.858 52 Q CB 0.148 28.927 28.738 0.068 0.000 0.907 52 Q HN 0.232 nan 8.270 nan 0.000 0.433 53 S N 0.136 115.881 115.700 0.074 0.000 2.436 53 S HA 0.110 4.580 4.470 0.000 0.000 0.228 53 S C 0.623 175.169 174.600 -0.090 0.000 1.014 53 S CA 0.216 58.428 58.200 0.021 0.000 0.950 53 S CB 0.129 63.380 63.200 0.084 0.000 0.784 53 S HN 0.258 nan 8.310 nan 0.000 0.504 54 L N 1.497 122.677 121.223 -0.072 0.000 2.325 54 L HA 0.591 4.931 4.340 0.000 0.000 0.279 54 L C 0.342 177.178 176.870 -0.056 0.000 1.054 54 L CA -0.959 53.809 54.840 -0.120 0.000 0.804 54 L CB 0.903 42.911 42.059 -0.085 0.000 1.200 54 L HN 0.063 nan 8.230 nan 0.000 0.436 55 A N 1.917 124.694 122.820 -0.072 0.000 2.425 55 A HA 0.446 4.766 4.320 0.000 0.000 0.242 55 A C 1.231 178.801 177.584 -0.022 0.000 1.077 55 A CA 0.404 52.416 52.037 -0.042 0.000 0.781 55 A CB 0.604 19.575 19.000 -0.049 0.000 1.020 55 A HN 0.972 nan 8.150 nan 0.000 0.494 56 A N 1.760 124.575 122.820 -0.008 0.000 1.940 56 A HA -0.177 4.143 4.320 0.000 0.000 0.219 56 A C 1.417 179.005 177.584 0.007 0.000 1.176 56 A CA 1.944 53.985 52.037 0.007 0.000 0.631 56 A CB -0.615 18.390 19.000 0.007 0.000 0.814 56 A HN 1.061 nan 8.150 nan 0.000 0.446 57 N N -0.251 118.445 118.700 -0.006 0.000 2.320 57 N HA 0.129 4.869 4.740 0.000 0.000 0.237 57 N C -0.068 175.430 175.510 -0.020 0.000 1.129 57 N CA -0.025 53.022 53.050 -0.005 0.000 0.854 57 N CB -0.592 37.890 38.487 -0.008 0.000 1.083 57 N HN 0.171 nan 8.380 nan 0.000 0.504 58 V N 0.659 120.550 119.914 -0.039 0.000 2.814 58 V HA -0.072 4.048 4.120 0.000 0.000 0.307 58 V C 0.246 176.299 176.094 -0.068 0.000 1.089 58 V CA 0.158 62.408 62.300 -0.084 0.000 1.212 58 V CB 0.585 32.321 31.823 -0.146 0.000 0.912 58 V HN 0.566 nan 8.190 nan 0.000 0.497 59 Q N 5.930 125.684 119.800 -0.077 0.000 2.290 59 Q HA 0.466 4.806 4.340 0.000 0.000 0.259 59 Q C -1.137 174.757 176.000 -0.176 0.000 0.941 59 Q CA -0.784 54.995 55.803 -0.041 0.000 0.912 59 Q CB 1.301 30.059 28.738 0.034 0.000 1.244 59 Q HN 0.742 nan 8.270 nan 0.000 0.441 60 I N 4.424 124.926 120.570 -0.113 0.000 2.362 60 I HA 0.254 4.424 4.170 0.000 0.000 0.289 60 I C -1.043 175.128 176.117 0.091 0.000 0.994 60 I CA -0.743 60.433 61.300 -0.208 0.000 1.158 60 I CB 0.637 38.488 38.000 -0.248 0.000 1.315 60 I HN 0.639 nan 8.210 nan 0.000 0.451 61 Y N 4.376 124.521 120.300 -0.258 0.000 2.342 61 Y HA 0.526 5.077 4.550 0.000 0.000 0.338 61 Y C 0.358 176.255 175.900 -0.004 0.000 0.965 61 Y CA -1.089 56.907 58.100 -0.174 0.000 1.159 61 Y CB 1.260 39.471 38.460 -0.415 0.000 1.157 61 Y HN 0.569 nan 8.280 nan 0.000 0.486 62 E N 0.890 121.217 120.200 0.211 0.000 2.354 62 E HA 0.465 4.815 4.350 0.000 0.000 0.283 62 E C 0.083 176.758 176.600 0.125 0.000 0.938 62 E CA -0.209 56.355 56.400 0.274 0.000 0.777 62 E CB 1.396 31.382 29.700 0.476 0.000 1.222 62 E HN 0.728 nan 8.360 nan 0.000 0.423 63 G N 2.531 111.392 108.800 0.102 0.000 2.341 63 G HA2 -0.204 3.756 3.960 0.000 0.000 0.292 63 G HA3 -0.204 3.756 3.960 0.000 0.000 0.292 63 G C 0.905 175.801 174.900 -0.006 0.000 1.021 63 G CA 0.894 46.016 45.100 0.036 0.000 0.905 63 G HN 1.558 nan 8.290 nan 0.000 0.508 64 G N -2.919 105.861 108.800 -0.032 0.000 2.162 64 G HA2 0.327 4.287 3.960 0.000 0.000 0.260 64 G HA3 0.327 4.287 3.960 0.000 0.000 0.260 64 G C 0.449 175.287 174.900 -0.104 0.000 0.976 64 G CA 1.766 46.820 45.100 -0.077 0.000 0.655 64 G HN 2.213 nan 8.290 nan 0.000 0.533 65 K N -0.613 119.737 120.400 -0.084 0.000 2.324 65 K HA 0.926 5.246 4.320 0.000 0.000 0.253 65 K C -0.292 176.281 176.600 -0.045 0.000 0.932 65 K CA -0.097 56.155 56.287 -0.058 0.000 0.799 65 K CB 2.578 35.066 32.500 -0.021 0.000 1.154 65 K HN 1.502 nan 8.250 nan 0.000 0.425 66 V N 2.111 122.009 119.914 -0.026 0.000 2.459 66 V HA 0.574 4.694 4.120 0.000 0.000 0.295 66 V C -0.918 175.249 176.094 0.121 0.000 1.029 66 V CA -0.432 61.914 62.300 0.077 0.000 0.874 66 V CB 1.337 33.217 31.823 0.094 0.000 0.985 66 V HN 0.971 nan 8.190 nan 0.000 0.438 67 E N 4.386 124.685 120.200 0.165 0.000 2.195 67 E HA 0.544 4.894 4.350 0.000 0.000 0.271 67 E C -0.121 176.550 176.600 0.117 0.000 0.923 67 E CA -0.540 55.955 56.400 0.159 0.000 0.790 67 E CB 1.886 31.734 29.700 0.246 0.000 1.155 67 E HN 0.637 nan 8.360 nan 0.000 0.402 68 R N 0.715 121.273 120.500 0.097 0.000 2.437 68 R HA 0.189 4.529 4.340 0.000 0.000 0.257 68 R C -0.118 176.213 176.300 0.051 0.000 0.927 68 R CA -0.032 56.109 56.100 0.068 0.000 1.078 68 R CB 0.572 30.909 30.300 0.061 0.000 1.161 68 R HN 0.439 nan 8.270 nan 0.000 0.529 69 S N -1.217 114.524 115.700 0.068 0.000 2.588 69 S HA 0.169 4.639 4.470 0.000 0.000 0.269 69 S C 0.229 174.887 174.600 0.097 0.000 1.157 69 S CA -0.929 57.307 58.200 0.060 0.000 0.824 69 S CB 1.313 64.545 63.200 0.055 0.000 1.126 69 S HN -0.010 nan 8.310 nan 0.000 0.464 70 L N 1.930 123.203 121.223 0.084 0.000 2.012 70 L HA 0.017 4.357 4.340 0.000 0.000 0.210 70 L C 2.365 179.321 176.870 0.144 0.000 1.073 70 L CA 2.888 57.806 54.840 0.129 0.000 0.748 70 L CB -1.686 40.425 42.059 0.087 0.000 0.891 70 L HN 0.982 nan 8.230 nan 0.000 0.431 71 T N -0.842 113.770 114.554 0.096 0.000 2.684 71 T HA -0.245 4.105 4.350 0.000 0.000 0.267 71 T C 1.730 176.484 174.700 0.090 0.000 1.036 71 T CA 1.622 63.769 62.100 0.079 0.000 1.148 71 T CB -0.298 68.603 68.868 0.056 0.000 0.863 71 T HN 0.501 nan 8.240 nan 0.000 0.436 72 E N -0.117 120.148 120.200 0.108 0.000 2.023 72 E HA -0.212 4.138 4.350 0.000 0.000 0.196 72 E C 2.075 178.776 176.600 0.168 0.000 1.003 72 E CA 1.225 57.698 56.400 0.122 0.000 0.809 72 E CB -0.272 29.503 29.700 0.125 0.000 0.755 72 E HN 0.551 nan 8.360 nan 0.000 0.449 73 Y N 0.878 121.235 120.300 0.095 0.000 2.081 73 Y HA -0.293 4.257 4.550 0.000 0.000 0.280 73 Y C 2.053 178.021 175.900 0.113 0.000 1.163 73 Y CA 1.956 60.126 58.100 0.117 0.000 1.135 73 Y CB -0.859 37.646 38.460 0.075 0.000 0.970 73 Y HN 0.140 nan 8.280 nan 0.000 0.498 74 A N 0.340 123.139 122.820 -0.034 0.000 1.978 74 A HA -0.221 4.099 4.320 0.000 0.000 0.220 74 A C 2.020 179.545 177.584 -0.099 0.000 1.170 74 A CA 1.905 53.872 52.037 -0.116 0.000 0.636 74 A CB -0.705 18.310 19.000 0.025 0.000 0.810 74 A HN 0.628 nan 8.150 nan 0.000 0.448 75 N N -1.517 117.163 118.700 -0.034 0.000 2.409 75 N HA 0.023 4.763 4.740 0.000 0.000 0.179 75 N C 1.362 176.862 175.510 -0.017 0.000 1.032 75 N CA 1.814 54.855 53.050 -0.014 0.000 0.898 75 N CB -0.353 38.142 38.487 0.013 0.000 0.971 75 N HN 0.844 nan 8.380 nan 0.000 0.441 76 H N -1.376 117.682 119.070 -0.020 0.000 1.837 76 H HA 0.168 4.724 4.556 0.000 0.000 0.168 76 H C 0.832 176.167 175.328 0.011 0.000 0.966 76 H CA 0.017 56.066 56.048 0.002 0.000 1.037 76 H CB -0.110 29.668 29.762 0.027 0.000 1.008 76 H HN 0.258 nan 8.280 nan 0.000 0.340 80 A N 0.250 123.083 122.820 0.021 0.000 1.908 80 A HA -0.102 4.218 4.320 0.000 0.000 0.218 80 A C 0.880 178.465 177.584 0.003 0.000 1.181 80 A CA 1.590 53.650 52.037 0.039 0.000 0.627 80 A CB -0.541 18.492 19.000 0.054 0.000 0.818 80 A HN 0.408 nan 8.150 nan 0.000 0.445 84 Y N 1.777 121.807 120.300 -0.450 0.000 2.165 84 Y HA -0.061 4.489 4.550 0.000 0.000 0.286 84 Y C 1.778 177.445 175.900 -0.388 0.000 1.155 84 Y CA 2.510 60.135 58.100 -0.792 0.000 1.164 84 Y CB -0.193 37.825 38.460 -0.736 0.000 0.978 84 Y HN 0.268 nan 8.280 nan 0.000 0.513 85 L N -0.388 120.675 121.223 -0.267 0.000 2.395 85 L HA -0.140 4.200 4.340 0.000 0.000 0.218 85 L C 2.598 179.340 176.870 -0.213 0.000 1.130 85 L CA 1.000 55.673 54.840 -0.278 0.000 0.826 85 L CB -0.660 41.298 42.059 -0.169 0.000 0.941 85 L HN -0.028 nan 8.230 nan 0.000 0.451 86 K N 0.783 121.094 120.400 -0.149 0.000 2.020 86 K HA -0.137 4.183 4.320 0.000 0.000 0.212 86 K C 1.428 177.972 176.600 -0.092 0.000 1.050 86 K CA 1.416 57.651 56.287 -0.087 0.000 0.929 86 K CB -0.840 31.637 32.500 -0.037 0.000 0.714 86 K HN 0.533 nan 8.250 nan 0.000 0.443 87 G N 0.405 109.145 108.800 -0.100 0.000 4.294 87 G HA2 0.442 4.402 3.960 0.000 0.000 0.301 87 G HA3 0.442 4.402 3.960 0.000 0.000 0.301 87 G C -0.377 174.438 174.900 -0.142 0.000 1.321 87 G CA -0.469 44.576 45.100 -0.092 0.000 1.190 87 G HN 0.323 nan 8.290 nan 0.000 0.600 88 L N 0.713 121.825 121.223 -0.185 0.000 2.370 88 L HA 0.575 4.915 4.340 0.000 0.000 0.266 88 L C 0.140 176.912 176.870 -0.162 0.000 1.002 88 L CA -1.016 53.699 54.840 -0.209 0.000 0.818 88 L CB 2.643 44.517 42.059 -0.307 0.000 1.325 88 L HN 0.181 nan 8.230 nan 0.000 0.418 89 T N -0.244 114.216 114.554 -0.157 0.000 2.767 89 T HA 0.613 4.963 4.350 0.000 0.000 0.284 89 T C -0.380 174.230 174.700 -0.151 0.000 0.973 89 T CA -0.633 61.385 62.100 -0.136 0.000 0.996 89 T CB 1.161 69.954 68.868 -0.125 0.000 0.927 89 T HN 0.214 nan 8.240 nan 0.000 0.456 90 I N 3.678 124.175 120.570 -0.121 0.000 2.359 90 I HA 0.263 4.433 4.170 0.000 0.000 0.284 90 I C 0.156 176.235 176.117 -0.064 0.000 1.018 90 I CA -0.542 60.692 61.300 -0.109 0.000 1.173 90 I CB 0.870 38.792 38.000 -0.130 0.000 1.326 90 I HN 0.741 nan 8.210 nan 0.000 0.462 91 T N 8.151 122.687 114.554 -0.031 0.000 2.753 91 T HA 0.329 4.679 4.350 0.000 0.000 0.297 91 T C -2.432 172.322 174.700 0.089 0.000 0.981 91 T CA -1.334 60.783 62.100 0.029 0.000 0.956 91 T CB 1.121 70.015 68.868 0.043 0.000 0.936 91 T HN 0.244 nan 8.240 nan 0.000 0.463 92 P HA 0.132 nan 4.420 nan 0.000 0.264 92 P C 0.591 178.075 177.300 0.307 0.000 1.193 92 P CA -0.170 63.059 63.100 0.216 0.000 0.763 92 P CB 0.731 32.626 31.700 0.325 0.000 0.810 93 K N 1.985 122.504 120.400 0.198 0.000 2.329 93 K HA 0.109 4.429 4.320 0.000 0.000 0.198 93 K C 0.670 177.209 176.600 -0.101 0.000 1.085 93 K CA 0.968 57.334 56.287 0.133 0.000 0.961 93 K CB 0.559 33.086 32.500 0.045 0.000 0.971 93 K HN 0.677 nan 8.250 nan 0.000 0.502 94 E N -0.935 119.104 120.200 -0.268 0.000 2.392 94 E HA 0.374 4.725 4.350 0.000 0.000 0.279 94 E C -1.421 174.969 176.600 -0.349 0.000 0.964 94 E CA -0.854 55.151 56.400 -0.658 0.000 0.777 94 E CB 2.002 31.479 29.700 -0.371 0.000 1.249 94 E HN 0.117 nan 8.360 nan 0.000 0.449 95 H N 0.752 119.499 119.070 -0.538 0.000 3.188 95 H HA 0.204 4.760 4.556 0.000 0.000 0.325 95 H C -1.609 173.671 175.328 -0.080 0.000 1.033 95 H CA -0.502 55.472 56.048 -0.124 0.000 1.443 95 H CB 1.667 31.512 29.762 0.138 0.000 1.968 95 H HN 0.533 nan 8.280 nan 0.000 0.449 96 Q N 5.357 125.256 119.800 0.165 0.000 2.340 96 Q HA 0.476 4.816 4.340 0.000 0.000 0.268 96 Q C -0.829 175.171 176.000 0.001 0.000 1.031 96 Q CA -0.890 54.916 55.803 0.005 0.000 0.804 96 Q CB 3.132 31.868 28.738 -0.004 0.000 1.286 96 Q HN 0.502 nan 8.270 nan 0.000 0.448 97 I N 1.639 122.141 120.570 -0.114 0.000 2.436 97 I HA 0.386 4.556 4.170 0.000 0.000 0.289 97 I C -0.525 175.530 176.117 -0.103 0.000 1.010 97 I CA -0.561 60.670 61.300 -0.115 0.000 1.098 97 I CB 2.189 40.067 38.000 -0.204 0.000 1.266 97 I HN 0.439 nan 8.210 nan 0.000 0.434 98 T N 6.602 121.110 114.554 -0.077 0.000 2.792 98 T HA 0.543 4.893 4.350 0.000 0.000 0.280 98 T C -0.267 174.398 174.700 -0.059 0.000 0.990 98 T CA -0.398 61.669 62.100 -0.056 0.000 0.960 98 T CB 1.362 70.213 68.868 -0.027 0.000 0.939 98 T HN 0.182 nan 8.240 nan 0.000 0.439 99 I N 3.580 124.121 120.570 -0.047 0.000 2.362 99 I HA 0.354 4.524 4.170 0.000 0.000 0.289 99 I C 0.205 176.346 176.117 0.040 0.000 0.994 99 I CA -0.576 60.718 61.300 -0.010 0.000 1.158 99 I CB 1.325 39.318 38.000 -0.012 0.000 1.315 99 I HN 0.568 nan 8.210 nan 0.000 0.451 100 T N 4.960 119.556 114.554 0.070 0.000 2.991 100 T HA 0.567 4.917 4.350 0.000 0.000 0.347 100 T C 0.745 175.494 174.700 0.083 0.000 1.122 100 T CA 0.037 62.172 62.100 0.058 0.000 1.062 100 T CB 1.327 70.217 68.868 0.036 0.000 1.043 100 T HN 1.060 nan 8.240 nan 0.000 0.491 101 G N 3.767 112.616 108.800 0.081 0.000 2.596 101 G HA2 -0.276 3.684 3.960 0.000 0.000 0.304 101 G HA3 -0.276 3.684 3.960 0.000 0.000 0.304 101 G C 0.191 175.165 174.900 0.122 0.000 1.189 101 G CA 0.325 45.469 45.100 0.074 0.000 0.986 101 G HN 0.620 nan 8.290 nan 0.000 0.548 102 D N 1.336 121.772 120.400 0.060 0.000 2.395 102 D HA 0.297 4.938 4.640 0.000 0.000 0.226 102 D C 0.517 176.881 176.300 0.106 0.000 1.146 102 D CA 0.318 54.305 54.000 -0.022 0.000 0.830 102 D CB 0.327 41.038 40.800 -0.149 0.000 0.958 102 D HN 0.275 nan 8.370 nan 0.000 0.501 103 I N 1.189 121.908 120.570 0.247 0.000 2.465 103 I HA 0.467 4.637 4.170 0.000 0.000 0.291 103 I C -0.063 176.215 176.117 0.267 0.000 1.014 103 I CA -1.003 60.453 61.300 0.260 0.000 1.093 103 I CB 1.694 39.760 38.000 0.110 0.000 1.267 103 I HN -0.226 nan 8.210 nan 0.000 0.431 104 A N 7.591 130.548 122.820 0.230 0.000 2.342 104 A HA 0.816 5.136 4.320 0.000 0.000 0.323 104 A C -0.772 176.800 177.584 -0.021 0.000 1.125 104 A CA -0.503 51.513 52.037 -0.034 0.000 0.785 104 A CB 1.271 20.025 19.000 -0.410 0.000 1.221 104 A HN 0.488 nan 8.150 nan 0.000 0.463 105 I N 2.014 122.564 120.570 -0.033 0.000 2.362 105 I HA 0.368 4.538 4.170 0.000 0.000 0.289 105 I C 0.355 176.467 176.117 -0.008 0.000 0.994 105 I CA -0.105 61.188 61.300 -0.011 0.000 1.158 105 I CB 1.224 39.225 38.000 0.002 0.000 1.315 105 I HN 0.563 nan 8.210 nan 0.000 0.451 106 S N 5.302 121.016 115.700 0.023 0.000 2.433 106 S HA 0.685 5.155 4.470 0.000 0.000 0.310 106 S C -0.178 174.490 174.600 0.114 0.000 1.097 106 S CA -0.344 57.921 58.200 0.108 0.000 1.103 106 S CB 0.534 63.835 63.200 0.169 0.000 0.992 106 S HN 0.715 nan 8.310 nan 0.000 0.469 107 T N 1.683 116.321 114.554 0.140 0.000 2.840 107 T HA 0.754 5.104 4.350 0.000 0.000 0.287 107 T C -0.534 174.213 174.700 0.080 0.000 0.991 107 T CA -0.721 61.425 62.100 0.077 0.000 0.964 107 T CB 1.147 70.037 68.868 0.038 0.000 0.954 107 T HN 0.696 nan 8.240 nan 0.000 0.438 108 S N 2.618 118.313 115.700 -0.008 0.000 2.564 108 S HA 0.808 5.278 4.470 0.000 0.000 0.274 108 S C -1.070 173.501 174.600 -0.048 0.000 1.124 108 S CA -1.032 57.117 58.200 -0.084 0.000 0.869 108 S CB 1.180 64.180 63.200 -0.333 0.000 1.105 108 S HN 0.794 nan 8.310 nan 0.000 0.472 109 I N 1.748 122.286 120.570 -0.053 0.000 2.466 109 I HA 0.575 4.745 4.170 0.000 0.000 0.289 109 I C -0.437 175.673 176.117 -0.012 0.000 1.026 109 I CA -0.347 60.935 61.300 -0.029 0.000 1.078 109 I CB 2.290 40.270 38.000 -0.033 0.000 1.249 109 I HN 0.664 nan 8.210 nan 0.000 0.429 110 S N 2.889 118.591 115.700 0.002 0.000 2.570 110 S HA 0.407 4.877 4.470 0.000 0.000 0.286 110 S C -1.042 173.613 174.600 0.092 0.000 1.099 110 S CA -0.650 57.570 58.200 0.033 0.000 0.913 110 S CB 1.754 64.938 63.200 -0.028 0.000 1.085 110 S HN 0.616 nan 8.310 nan 0.000 0.480 111 H N 0.965 120.026 119.070 -0.015 0.000 2.594 111 H HA 0.607 5.163 4.556 0.000 0.000 0.304 111 H C -0.486 174.824 175.328 -0.030 0.000 1.068 111 H CA -0.729 55.310 56.048 -0.015 0.000 1.308 111 H CB 0.459 30.220 29.762 -0.002 0.000 1.409 111 H HN 0.704 nan 8.280 nan 0.000 0.460 112 A N 5.271 128.108 122.820 0.028 0.000 2.276 112 A HA 0.337 4.657 4.320 0.000 0.000 0.316 112 A C -0.684 176.786 177.584 -0.189 0.000 1.229 112 A CA -0.614 51.359 52.037 -0.106 0.000 0.851 112 A CB 0.973 19.948 19.000 -0.042 0.000 1.165 112 A HN 0.862 nan 8.150 nan 0.000 0.513 113 Q N 0.983 120.631 119.800 -0.254 0.000 2.305 113 Q HA 0.640 4.980 4.340 0.000 0.000 0.271 113 Q C 0.070 175.973 176.000 -0.162 0.000 1.046 113 Q CA -0.107 55.561 55.803 -0.224 0.000 0.798 113 Q CB 2.560 31.109 28.738 -0.316 0.000 1.286 113 Q HN 1.317 nan 8.270 nan 0.000 0.435 114 G N 0.813 109.545 108.800 -0.114 0.000 2.441 114 G HA2 0.290 4.250 3.960 0.000 0.000 0.222 114 G HA3 0.290 4.250 3.960 0.000 0.000 0.222 114 G C -1.675 173.187 174.900 -0.064 0.000 1.254 114 G CA -0.137 44.904 45.100 -0.099 0.000 0.959 114 G HN 0.593 nan 8.290 nan 0.000 0.474 115 E N -1.826 118.341 120.200 -0.056 0.000 2.392 115 E HA 0.682 5.032 4.350 0.000 0.000 0.279 115 E C -1.966 174.664 176.600 0.051 0.000 0.964 115 E CA -0.978 55.418 56.400 -0.006 0.000 0.777 115 E CB 2.529 32.222 29.700 -0.011 0.000 1.249 115 E HN 1.879 nan 8.360 nan 0.000 0.449 116 Y N 0.832 121.096 120.300 -0.060 0.000 2.442 116 Y HA 0.434 4.984 4.550 0.000 0.000 0.330 116 Y C -0.384 175.529 175.900 0.022 0.000 1.100 116 Y CA -1.487 56.596 58.100 -0.028 0.000 1.034 116 Y CB 1.762 40.218 38.460 -0.006 0.000 1.285 116 Y HN 0.697 nan 8.280 nan 0.000 0.440 117 K N 4.473 124.517 120.400 -0.594 0.000 3.156 117 K HA -0.207 4.113 4.320 0.000 0.000 0.266 117 K C 0.806 177.301 176.600 -0.175 0.000 0.966 117 K CA 1.259 57.281 56.287 -0.441 0.000 0.719 117 K CB -1.682 30.510 32.500 -0.513 0.000 1.333 117 K HN 1.605 nan 8.250 nan 0.000 0.468 118 G N 0.038 108.768 108.800 -0.117 0.000 2.166 118 G HA2 -0.372 3.588 3.960 0.000 0.000 0.260 118 G HA3 -0.372 3.588 3.960 0.000 0.000 0.260 118 G C -0.033 174.851 174.900 -0.026 0.000 0.986 118 G CA 1.054 46.118 45.100 -0.060 0.000 0.683 118 G HN 0.462 nan 8.290 nan 0.000 0.527 119 K N 0.491 120.887 120.400 -0.006 0.000 2.323 119 K HA 0.591 4.911 4.320 0.000 0.000 0.259 119 K C 0.231 176.854 176.600 0.038 0.000 0.947 119 K CA -0.234 56.068 56.287 0.026 0.000 0.819 119 K CB 1.278 33.811 32.500 0.055 0.000 1.109 119 K HN 0.119 nan 8.250 nan 0.000 0.429 120 S N 4.114 119.830 115.700 0.027 0.000 2.564 120 S HA 0.352 4.822 4.470 0.000 0.000 0.278 120 S C -0.125 174.497 174.600 0.038 0.000 1.333 120 S CA -0.472 57.742 58.200 0.022 0.000 1.048 120 S CB 0.182 63.390 63.200 0.014 0.000 0.900 120 S HN 0.510 nan 8.310 nan 0.000 0.505 121 I N 3.544 124.129 120.570 0.024 0.000 2.465 121 I HA 0.429 4.599 4.170 0.000 0.000 0.291 121 I C -0.973 175.157 176.117 0.020 0.000 1.014 121 I CA -0.445 60.876 61.300 0.035 0.000 1.093 121 I CB 2.041 40.051 38.000 0.016 0.000 1.267 121 I HN 0.534 nan 8.210 nan 0.000 0.431 122 D N 4.730 125.165 120.400 0.059 0.000 2.351 122 D HA 0.372 5.012 4.640 0.000 0.000 0.235 122 D C -1.080 175.309 176.300 0.149 0.000 1.331 122 D CA -0.049 54.016 54.000 0.109 0.000 0.959 122 D CB 1.111 41.976 40.800 0.107 0.000 1.432 122 D HN 0.608 nan 8.370 nan 0.000 0.544 128 T N 4.839 119.400 114.554 0.011 0.000 2.786 128 T HA 0.527 4.878 4.350 0.000 0.000 0.283 128 T C -0.364 174.309 174.700 -0.045 0.000 0.992 128 T CA -0.473 61.630 62.100 0.006 0.000 0.954 128 T CB 0.412 69.297 68.868 0.028 0.000 0.934 128 T HN 0.286 nan 8.240 nan 0.000 0.440 129 L N 2.719 123.928 121.223 -0.023 0.000 2.346 129 L HA 0.757 5.098 4.340 0.000 0.000 0.274 129 L C -0.549 176.306 176.870 -0.024 0.000 1.007 129 L CA -1.363 53.430 54.840 -0.079 0.000 0.818 129 L CB 1.944 43.949 42.059 -0.090 0.000 1.284 129 L HN 0.298 nan 8.230 nan 0.000 0.424 130 V N 3.678 123.579 119.914 -0.021 0.000 2.398 130 V HA 0.493 4.613 4.120 0.000 0.000 0.286 130 V C -0.225 175.868 176.094 -0.002 0.000 1.026 130 V CA -0.439 61.864 62.300 0.006 0.000 0.868 130 V CB 1.699 33.534 31.823 0.020 0.000 0.982 130 V HN 0.429 nan 8.190 nan 0.000 0.443 131 L N 5.889 127.145 121.223 0.056 0.000 2.362 131 L HA 0.663 5.003 4.340 0.000 0.000 0.271 131 L C -0.461 176.598 176.870 0.314 0.000 1.002 131 L CA -0.162 54.773 54.840 0.159 0.000 0.818 131 L CB 1.968 44.136 42.059 0.183 0.000 1.298 131 L HN 0.434 nan 8.230 nan 0.000 0.420 132 I N 1.631 122.346 120.570 0.243 0.000 2.509 132 I HA 0.390 4.561 4.170 0.000 0.000 0.293 132 I C -0.336 175.674 176.117 -0.179 0.000 1.020 132 I CA -0.842 60.505 61.300 0.078 0.000 1.088 132 I CB 2.146 40.141 38.000 -0.008 0.000 1.267 132 I HN 0.548 nan 8.210 nan 0.000 0.430 133 K N 5.750 125.752 120.400 -0.663 0.000 2.258 133 K HA 0.275 4.595 4.320 0.000 0.000 0.284 133 K C -0.545 175.725 176.600 -0.551 0.000 1.051 133 K CA -0.600 55.001 56.287 -1.145 0.000 0.923 133 K CB 0.859 32.324 32.500 -1.726 0.000 1.046 133 K HN 0.445 nan 8.250 nan 0.000 0.474 134 Q N 1.892 121.439 119.800 -0.421 0.000 2.256 134 Q HA 0.189 4.529 4.340 0.000 0.000 0.232 134 Q C 0.923 176.791 176.000 -0.220 0.000 0.965 134 Q CA -0.009 55.649 55.803 -0.242 0.000 0.908 134 Q CB 1.422 30.062 28.738 -0.163 0.000 1.209 134 Q HN 0.808 nan 8.270 nan 0.000 0.489 135 A N 1.705 124.436 122.820 -0.149 0.000 1.940 135 A HA -0.226 4.095 4.320 0.000 0.000 0.219 135 A C 1.189 178.709 177.584 -0.106 0.000 1.176 135 A CA 2.170 54.136 52.037 -0.118 0.000 0.631 135 A CB -0.523 18.428 19.000 -0.082 0.000 0.814 135 A HN 0.805 nan 8.150 nan 0.000 0.446 136 D N -2.060 118.282 120.400 -0.097 0.000 2.363 136 D HA 0.257 4.897 4.640 0.000 0.000 0.226 136 D C 1.164 177.414 176.300 -0.083 0.000 1.020 136 D CA 1.036 54.992 54.000 -0.073 0.000 0.892 136 D CB -0.674 40.095 40.800 -0.052 0.000 0.900 136 D HN 0.855 nan 8.370 nan 0.000 0.531 137 G N -0.032 108.686 108.800 -0.138 0.000 2.176 137 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 137 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 137 G C 0.291 175.092 174.900 -0.165 0.000 0.979 137 G CA -0.109 44.898 45.100 -0.155 0.000 0.641 137 G HN 0.462 nan 8.290 nan 0.000 0.530 138 R N -0.600 119.817 120.500 -0.139 0.000 2.389 138 R HA 0.380 4.720 4.340 0.000 0.000 0.295 138 R C -0.356 175.856 176.300 -0.147 0.000 1.075 138 R CA -0.393 55.668 56.100 -0.066 0.000 1.005 138 R CB 0.405 30.690 30.300 -0.025 0.000 0.987 138 R HN 0.273 nan 8.270 nan 0.000 0.452 139 W N 3.220 124.505 121.300 -0.025 0.000 2.351 139 W HA 0.273 4.933 4.660 0.000 0.000 0.311 139 W C 0.249 176.737 176.519 -0.051 0.000 1.168 139 W CA -0.253 57.070 57.345 -0.036 0.000 1.200 139 W CB 0.922 30.361 29.460 -0.034 0.000 1.221 139 W HN 0.057 nan 8.180 nan 0.000 0.519 140 K N 4.246 124.741 120.400 0.158 0.000 2.371 140 K HA 0.472 4.792 4.320 0.000 0.000 0.251 140 K C -0.767 175.840 176.600 0.012 0.000 0.934 140 K CA -1.052 55.262 56.287 0.044 0.000 0.798 140 K CB 2.427 34.923 32.500 -0.008 0.000 1.204 140 K HN 0.427 nan 8.250 nan 0.000 0.427 141 I N 2.154 122.666 120.570 -0.097 0.000 2.416 141 I HA 0.009 4.179 4.170 0.000 0.000 0.288 141 I C 1.538 177.559 176.117 -0.160 0.000 1.051 141 I CA 0.185 61.377 61.300 -0.180 0.000 1.375 141 I CB 0.934 38.683 38.000 -0.419 0.000 1.407 141 I HN 0.740 nan 8.210 nan 0.000 0.516 142 T N 0.575 115.062 114.554 -0.112 0.000 2.971 142 T HA 0.119 4.470 4.350 0.000 0.000 0.252 142 T C 0.192 174.850 174.700 -0.070 0.000 1.022 142 T CA 0.074 62.125 62.100 -0.082 0.000 0.980 142 T CB -0.030 68.813 68.868 -0.042 0.000 1.044 142 T HN 0.615 nan 8.240 nan 0.000 0.501 143 H N -0.020 118.912 119.070 -0.231 0.000 2.947 143 H HA 0.654 5.210 4.556 0.000 0.000 0.354 143 H C -2.079 173.047 175.328 -0.337 0.000 1.085 143 H CA -0.654 55.220 56.048 -0.290 0.000 1.253 143 H CB 2.053 31.653 29.762 -0.270 0.000 1.757 143 H HN 0.059 nan 8.280 nan 0.000 0.523 144 V N 5.478 124.794 119.914 -0.996 0.000 2.531 144 V HA 0.266 4.386 4.120 0.000 0.000 0.301 144 V C -0.744 174.757 176.094 -0.988 0.000 1.034 144 V CA -0.626 61.100 62.300 -0.955 0.000 0.865 144 V CB 1.529 32.686 31.823 -1.109 0.000 0.995 144 V HN 0.921 nan 8.190 nan 0.000 0.424 145 H N 4.473 123.098 119.070 -0.741 0.000 2.727 145 H HA 0.443 4.999 4.556 0.000 0.000 0.330 145 H C -1.606 173.645 175.328 -0.129 0.000 0.986 145 H CA -0.650 55.215 56.048 -0.304 0.000 1.251 145 H CB 0.978 30.705 29.762 -0.057 0.000 1.493 145 H HN 0.573 nan 8.280 nan 0.000 0.515 146 W N 3.950 125.424 121.300 0.290 0.000 2.573 146 W HA 0.384 5.044 4.660 0.000 0.000 0.326 146 W C -0.369 176.257 176.519 0.179 0.000 1.049 146 W CA -0.704 56.740 57.345 0.165 0.000 1.220 146 W CB 1.791 31.320 29.460 0.115 0.000 1.373 146 W HN 0.654 nan 8.180 nan 0.000 0.507 147 S N 0.000 115.885 115.700 0.309 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.305 58.200 0.175 0.000 1.107 147 S CB 0.000 63.269 63.200 0.114 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517