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 3oeo_1_B DATA FIRST_RESID 53 DATA SEQUENCE KDLNLTDAQK QQIREIMKGQ RDQMKRPPLE ERRAMHDIIT SDTFDKVKAE DATA SEQUENCE AQIAKMEEQR KANMLAHMET QNKIYNILTP EQKKQFNANF E 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 53 K HA 0.000 nan 4.320 nan 0.000 0.191 53 K C 0.000 176.596 176.600 -0.007 0.000 0.988 53 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 53 K CB 0.000 32.502 32.500 0.004 0.000 1.064 54 D N 1.316 121.715 120.400 -0.003 0.000 2.570 54 D HA 0.569 5.212 4.640 0.004 0.000 0.266 54 D C 0.918 177.213 176.300 -0.008 0.000 1.182 54 D CA -0.526 53.471 54.000 -0.004 0.000 1.088 54 D CB 0.557 41.357 40.800 -0.000 0.000 1.186 54 D HN -0.110 nan 8.370 nan 0.000 0.618 55 L N -1.775 119.444 121.223 -0.006 0.000 8.066 55 L HA -0.273 4.069 4.340 0.004 0.000 0.103 55 L C 1.144 178.006 176.870 -0.014 0.000 1.155 55 L CA 1.067 55.902 54.840 -0.009 0.000 1.279 55 L CB -1.486 40.567 42.059 -0.009 0.000 2.958 55 L HN 0.558 nan 8.230 nan 0.000 1.227 56 N N -0.430 118.259 118.700 -0.017 0.000 2.092 56 N HA 0.181 4.924 4.740 0.004 0.000 0.189 56 N C 0.550 176.045 175.510 -0.024 0.000 1.040 56 N CA 1.295 54.334 53.050 -0.019 0.000 0.845 56 N CB -0.181 38.295 38.487 -0.019 0.000 1.017 56 N HN 0.478 nan 8.380 nan 0.000 0.426 57 L N 1.143 122.347 121.223 -0.032 0.000 3.742 57 L HA -0.309 4.034 4.340 0.004 0.000 0.431 57 L C 0.799 177.649 176.870 -0.034 0.000 1.220 57 L CA 0.272 55.089 54.840 -0.040 0.000 0.863 57 L CB -2.712 39.324 42.059 -0.040 0.000 1.751 57 L HN 0.387 nan 8.230 nan 0.000 0.922 58 T N -0.539 113.997 114.554 -0.031 0.000 4.398 58 T HA -0.361 3.992 4.350 0.004 0.000 0.345 58 T C 0.942 175.629 174.700 -0.022 0.000 1.217 58 T CA 2.186 64.270 62.100 -0.026 0.000 0.932 58 T CB -0.044 68.807 68.868 -0.027 0.000 0.888 58 T HN 0.625 nan 8.240 nan 0.000 0.388 59 D N -0.697 119.691 120.400 -0.021 0.000 2.473 59 D HA 0.506 5.148 4.640 0.004 0.000 0.230 59 D C 1.897 178.185 176.300 -0.019 0.000 1.097 59 D CA 0.797 54.786 54.000 -0.018 0.000 0.861 59 D CB -0.421 40.370 40.800 -0.015 0.000 1.114 59 D HN 0.579 nan 8.370 nan 0.000 0.500 60 A N 0.431 123.238 122.820 -0.021 0.000 2.014 60 A HA -0.132 4.191 4.320 0.004 0.000 0.218 60 A C 2.021 179.589 177.584 -0.027 0.000 1.163 60 A CA 1.151 53.175 52.037 -0.022 0.000 0.652 60 A CB -0.259 18.727 19.000 -0.023 0.000 0.808 60 A HN 0.139 nan 8.150 nan 0.000 0.449 61 Q N -0.271 119.510 119.800 -0.032 0.000 2.062 61 Q HA -0.067 4.276 4.340 0.004 0.000 0.196 61 Q C 1.902 177.881 176.000 -0.036 0.000 0.967 61 Q CA 1.251 57.030 55.803 -0.039 0.000 0.832 61 Q CB -0.049 28.660 28.738 -0.048 0.000 0.899 61 Q HN 0.599 nan 8.270 nan 0.000 0.442 62 K N 0.112 120.495 120.400 -0.030 0.000 2.147 62 K HA -0.236 4.087 4.320 0.004 0.000 0.205 62 K C 2.106 178.694 176.600 -0.021 0.000 1.049 62 K CA 1.454 57.727 56.287 -0.025 0.000 0.936 62 K CB -0.022 32.466 32.500 -0.020 0.000 0.722 62 K HN 0.139 nan 8.250 nan 0.000 0.446 63 Q N 1.519 121.307 119.800 -0.019 0.000 2.049 63 Q HA -0.139 4.203 4.340 0.004 0.000 0.198 63 Q C 1.895 177.884 176.000 -0.018 0.000 0.971 63 Q CA 1.538 57.332 55.803 -0.016 0.000 0.833 63 Q CB -0.116 28.613 28.738 -0.014 0.000 0.896 63 Q HN 0.237 nan 8.270 nan 0.000 0.434 64 Q N 0.034 119.821 119.800 -0.023 0.000 2.062 64 Q HA -0.213 4.130 4.340 0.004 0.000 0.209 64 Q C 2.140 178.125 176.000 -0.025 0.000 0.996 64 Q CA 2.209 57.997 55.803 -0.025 0.000 0.859 64 Q CB -0.376 28.343 28.738 -0.031 0.000 0.920 64 Q HN 0.508 nan 8.270 nan 0.000 0.415 65 I N 0.239 120.791 120.570 -0.030 0.000 2.087 65 I HA -0.378 3.794 4.170 0.004 0.000 0.240 65 I C 2.390 178.494 176.117 -0.022 0.000 1.054 65 I CA 1.617 62.898 61.300 -0.031 0.000 1.311 65 I CB -0.342 37.638 38.000 -0.034 0.000 1.024 65 I HN 0.175 nan 8.210 nan 0.000 0.402 66 R N 0.644 121.134 120.500 -0.016 0.000 2.127 66 R HA -0.212 4.131 4.340 0.004 0.000 0.238 66 R C 2.183 178.479 176.300 -0.007 0.000 1.134 66 R CA 1.705 57.799 56.100 -0.009 0.000 0.975 66 R CB -0.469 29.827 30.300 -0.007 0.000 0.865 66 R HN 0.628 nan 8.270 nan 0.000 0.447 67 E N 1.010 121.204 120.200 -0.009 0.000 2.208 67 E HA -0.150 4.202 4.350 0.004 0.000 0.193 67 E C 1.767 178.363 176.600 -0.006 0.000 0.988 67 E CA 0.996 57.392 56.400 -0.007 0.000 0.828 67 E CB -0.164 29.531 29.700 -0.008 0.000 0.763 67 E HN 0.362 nan 8.360 nan 0.000 0.478 68 I N 0.894 121.458 120.570 -0.010 0.000 2.353 68 I HA -0.198 3.974 4.170 0.004 0.000 0.248 68 I C 2.686 178.800 176.117 -0.006 0.000 1.119 68 I CA 1.025 62.319 61.300 -0.010 0.000 1.417 68 I CB -0.216 37.773 38.000 -0.019 0.000 1.078 68 I HN 0.091 nan 8.210 nan 0.000 0.421 69 M N 0.164 119.760 119.600 -0.006 0.000 2.175 69 M HA -0.147 4.335 4.480 0.004 0.000 0.264 69 M C 2.056 178.363 176.300 0.011 0.000 1.063 69 M CA 1.581 56.884 55.300 0.005 0.000 1.119 69 M CB -0.353 32.250 32.600 0.005 0.000 1.377 69 M HN 0.059 nan 8.290 nan 0.000 0.415 70 K N 0.075 120.479 120.400 0.006 0.000 2.439 70 K HA -0.024 4.298 4.320 0.004 0.000 0.197 70 K C 1.796 178.400 176.600 0.007 0.000 1.041 70 K CA 0.801 57.092 56.287 0.007 0.000 0.970 70 K CB -0.022 32.480 32.500 0.003 0.000 0.773 70 K HN 0.439 nan 8.250 nan 0.000 0.479 71 G N 0.238 109.042 108.800 0.006 0.000 2.692 71 G HA2 -0.103 3.860 3.960 0.004 0.000 0.209 71 G HA3 -0.103 3.860 3.960 0.004 0.000 0.209 71 G C 1.218 176.124 174.900 0.010 0.000 1.166 71 G CA 0.012 45.116 45.100 0.006 0.000 0.844 71 G HN 0.150 nan 8.290 nan 0.000 0.596 72 Q N -0.829 118.978 119.800 0.012 0.000 2.422 72 Q HA 0.280 4.623 4.340 0.004 0.000 0.255 72 Q C 2.582 178.602 176.000 0.033 0.000 0.864 72 Q CA -0.432 55.382 55.803 0.019 0.000 0.968 72 Q CB 0.595 29.342 28.738 0.015 0.000 1.130 72 Q HN 0.171 nan 8.270 nan 0.000 0.556 73 R N 1.408 121.930 120.500 0.036 0.000 2.066 73 R HA -0.138 4.204 4.340 0.004 0.000 0.232 73 R C 1.970 178.302 176.300 0.054 0.000 1.131 73 R CA 1.675 57.814 56.100 0.065 0.000 0.955 73 R CB -0.199 30.139 30.300 0.064 0.000 0.851 73 R HN 0.323 nan 8.270 nan 0.000 0.432 74 D N 0.575 120.996 120.400 0.035 0.000 2.149 74 D HA -0.249 4.394 4.640 0.004 0.000 0.198 74 D C 1.714 178.028 176.300 0.024 0.000 0.990 74 D CA 1.402 55.418 54.000 0.026 0.000 0.839 74 D CB 0.073 40.884 40.800 0.018 0.000 0.948 74 D HN 0.278 nan 8.370 nan 0.000 0.460 75 Q N -0.064 119.750 119.800 0.024 0.000 2.124 75 Q HA -0.118 4.224 4.340 0.004 0.000 0.202 75 Q C 1.359 177.373 176.000 0.023 0.000 0.977 75 Q CA 0.486 56.301 55.803 0.021 0.000 0.850 75 Q CB -0.195 28.555 28.738 0.019 0.000 0.901 75 Q HN 0.450 nan 8.270 nan 0.000 0.429 76 M N 1.484 121.103 119.600 0.032 0.000 2.261 76 M HA 0.046 4.528 4.480 0.004 0.000 0.350 76 M C -1.105 175.207 176.300 0.020 0.000 1.343 76 M CA 0.679 55.997 55.300 0.031 0.000 1.003 76 M CB 0.475 33.103 32.600 0.047 0.000 1.848 76 M HN -0.216 nan 8.290 nan 0.000 0.456 77 K N 4.456 124.864 120.400 0.015 0.000 2.248 77 K HA 0.356 4.678 4.320 0.004 0.000 0.281 77 K C -0.371 176.232 176.600 0.005 0.000 1.054 77 K CA -0.700 55.593 56.287 0.009 0.000 0.903 77 K CB 0.810 33.315 32.500 0.009 0.000 1.077 77 K HN 0.636 nan 8.250 nan 0.000 0.474 78 R N 2.486 122.988 120.500 0.003 0.000 2.560 78 R HA 0.235 4.578 4.340 0.004 0.000 0.270 78 R C -2.285 174.015 176.300 -0.001 0.000 1.074 78 R CA -2.223 53.876 56.100 -0.002 0.000 1.140 78 R CB -0.371 29.927 30.300 -0.003 0.000 1.073 78 R HN 0.466 nan 8.270 nan 0.000 0.527 79 P HA 0.025 nan 4.420 nan 0.000 0.258 79 P C -2.320 174.981 177.300 0.001 0.000 1.172 79 P CA -0.621 62.480 63.100 0.001 0.000 0.762 79 P CB -0.419 31.281 31.700 0.000 0.000 0.764 80 P HA 0.128 nan 4.420 nan 0.000 0.272 80 P C 1.154 178.456 177.300 0.003 0.000 1.240 80 P CA -0.267 62.835 63.100 0.003 0.000 0.791 80 P CB 0.527 32.230 31.700 0.005 0.000 0.978 81 L N 0.088 121.312 121.223 0.001 0.000 2.083 81 L HA -0.178 4.165 4.340 0.004 0.000 0.209 81 L C 2.151 179.024 176.870 0.005 0.000 1.083 81 L CA 1.741 56.580 54.840 -0.001 0.000 0.752 81 L CB -0.838 41.219 42.059 -0.003 0.000 0.899 81 L HN 0.436 nan 8.230 nan 0.000 0.433 82 E N -0.206 119.999 120.200 0.009 0.000 2.047 82 E HA -0.243 4.110 4.350 0.004 0.000 0.191 82 E C 2.168 178.780 176.600 0.020 0.000 0.987 82 E CA 0.937 57.346 56.400 0.015 0.000 0.799 82 E CB -0.129 29.579 29.700 0.013 0.000 0.752 82 E HN 0.349 nan 8.360 nan 0.000 0.449 83 E N 1.427 121.637 120.200 0.017 0.000 2.130 83 E HA -0.253 4.100 4.350 0.004 0.000 0.196 83 E C 1.911 178.528 176.600 0.028 0.000 0.998 83 E CA 1.293 57.705 56.400 0.020 0.000 0.806 83 E CB 0.042 29.751 29.700 0.015 0.000 0.738 83 E HN 0.189 nan 8.360 nan 0.000 0.459 84 R N -0.284 120.230 120.500 0.023 0.000 2.090 84 R HA 0.005 4.347 4.340 0.004 0.000 0.228 84 R C 2.697 179.030 176.300 0.055 0.000 1.110 84 R CA 1.189 57.305 56.100 0.028 0.000 0.973 84 R CB -0.170 30.132 30.300 0.003 0.000 0.869 84 R HN 0.092 nan 8.270 nan 0.000 0.440 85 R N 0.373 120.904 120.500 0.051 0.000 2.096 85 R HA -0.071 4.272 4.340 0.004 0.000 0.235 85 R C 2.307 178.668 176.300 0.102 0.000 1.127 85 R CA 1.373 57.525 56.100 0.086 0.000 0.968 85 R CB -0.336 29.999 30.300 0.059 0.000 0.861 85 R HN 0.211 nan 8.270 nan 0.000 0.440 86 A N 1.226 124.086 122.820 0.067 0.000 1.855 86 A HA -0.154 4.168 4.320 0.004 0.000 0.215 86 A C 2.208 179.831 177.584 0.065 0.000 1.191 86 A CA 1.261 53.330 52.037 0.054 0.000 0.613 86 A CB -0.393 18.630 19.000 0.038 0.000 0.829 86 A HN 0.134 nan 8.150 nan 0.000 0.442 87 M N -1.550 118.094 119.600 0.074 0.000 2.065 87 M HA -0.190 4.293 4.480 0.004 0.000 0.259 87 M C 2.312 178.677 176.300 0.108 0.000 1.071 87 M CA 2.088 57.436 55.300 0.080 0.000 1.109 87 M CB -1.141 31.500 32.600 0.069 0.000 1.313 87 M HN 0.683 nan 8.290 nan 0.000 0.408 88 H N 0.697 119.779 119.070 0.019 0.000 2.272 88 H HA -0.251 4.307 4.556 0.003 0.000 0.289 88 H C 1.485 176.827 175.328 0.023 0.000 1.100 88 H CA 2.323 58.382 56.048 0.017 0.000 1.209 88 H CB -0.033 29.737 29.762 0.013 0.000 1.348 88 H HN 0.358 nan 8.280 nan 0.000 0.481 89 D N 0.321 120.708 120.400 -0.022 0.000 2.117 89 D HA -0.111 4.532 4.640 0.004 0.000 0.197 89 D C 2.480 178.758 176.300 -0.038 0.000 0.987 89 D CA 0.870 54.823 54.000 -0.078 0.000 0.829 89 D CB -0.414 40.380 40.800 -0.010 0.000 0.961 89 D HN 0.446 nan 8.370 nan 0.000 0.460 90 I N 0.458 121.038 120.570 0.016 0.000 2.194 90 I HA -0.283 3.889 4.170 0.004 0.000 0.246 90 I C 2.117 178.276 176.117 0.070 0.000 1.093 90 I CA 1.040 62.374 61.300 0.056 0.000 1.355 90 I CB -0.030 38.023 38.000 0.088 0.000 1.046 90 I HN -0.010 nan 8.210 nan 0.000 0.413 91 I N -0.670 119.915 120.570 0.026 0.000 2.385 91 I HA -0.117 4.055 4.170 0.004 0.000 0.244 91 I C 1.395 177.491 176.117 -0.035 0.000 1.089 91 I CA 0.805 62.112 61.300 0.012 0.000 1.410 91 I CB -0.460 37.548 38.000 0.013 0.000 1.117 91 I HN 0.184 nan 8.210 nan 0.000 0.429 92 T N 0.612 115.088 114.554 -0.129 0.000 3.842 92 T HA 0.375 4.728 4.350 0.004 0.000 0.267 92 T C -0.009 174.628 174.700 -0.105 0.000 1.173 92 T CA -0.348 61.655 62.100 -0.163 0.000 1.142 92 T CB -0.774 67.879 68.868 -0.359 0.000 1.191 92 T HN 0.345 nan 8.240 nan 0.000 0.895 93 S N 0.887 116.562 115.700 -0.043 0.000 2.565 93 S HA 0.371 4.844 4.470 0.004 0.000 0.269 93 S C 0.023 174.625 174.600 0.003 0.000 1.153 93 S CA -0.948 57.241 58.200 -0.019 0.000 0.835 93 S CB 1.459 64.656 63.200 -0.005 0.000 1.122 93 S HN 0.201 nan 8.310 nan 0.000 0.462 94 D N 1.033 121.435 120.400 0.003 0.000 2.178 94 D HA 0.061 4.703 4.640 0.004 0.000 0.201 94 D C 0.586 176.902 176.300 0.027 0.000 0.980 94 D CA 1.922 55.928 54.000 0.010 0.000 0.842 94 D CB 0.194 40.997 40.800 0.004 0.000 0.948 94 D HN 0.691 nan 8.370 nan 0.000 0.472 95 T N -1.025 113.552 114.554 0.037 0.000 3.097 95 T HA 0.303 4.655 4.350 0.004 0.000 0.332 95 T C -1.430 173.325 174.700 0.092 0.000 1.269 95 T CA -0.921 61.220 62.100 0.068 0.000 1.076 95 T CB 0.434 69.323 68.868 0.034 0.000 1.209 95 T HN -0.030 nan 8.240 nan 0.000 0.474 96 F N 4.365 124.306 119.950 -0.015 0.000 2.456 96 F HA 0.630 5.157 4.527 -0.001 0.000 0.358 96 F C -0.088 175.705 175.800 -0.011 0.000 1.095 96 F CA -0.492 57.500 58.000 -0.014 0.000 1.216 96 F CB 0.645 39.637 39.000 -0.012 0.000 1.125 96 F HN 0.483 nan 8.300 nan 0.000 0.549 97 D N 5.112 125.173 120.400 -0.567 0.000 2.303 97 D HA 0.224 4.867 4.640 0.004 0.000 0.236 97 D C 0.457 176.339 176.300 -0.697 0.000 1.068 97 D CA -0.511 53.121 54.000 -0.614 0.000 0.830 97 D CB 1.795 42.435 40.800 -0.266 0.000 1.109 97 D HN 0.723 nan 8.370 nan 0.000 0.496 98 K N 1.972 121.908 120.400 -0.773 0.000 2.097 98 K HA -0.043 4.279 4.320 0.004 0.000 0.205 98 K C 1.552 178.058 176.600 -0.157 0.000 1.050 98 K CA 0.549 56.613 56.287 -0.371 0.000 0.938 98 K CB 0.117 32.496 32.500 -0.202 0.000 0.718 98 K HN 0.272 nan 8.250 nan 0.000 0.442 99 V N 1.143 120.963 119.914 -0.157 0.000 3.383 99 V HA -0.148 3.975 4.120 0.004 0.000 0.272 99 V C 1.156 177.211 176.094 -0.065 0.000 1.181 99 V CA 1.543 63.792 62.300 -0.085 0.000 1.171 99 V CB -0.334 31.443 31.823 -0.076 0.000 0.800 99 V HN 0.221 nan 8.190 nan 0.000 0.515 100 K N -1.354 119.000 120.400 -0.077 0.000 2.399 100 K HA 0.366 4.689 4.320 0.004 0.000 0.196 100 K C 1.922 178.521 176.600 -0.002 0.000 1.103 100 K CA 0.764 57.028 56.287 -0.038 0.000 0.986 100 K CB 0.464 32.938 32.500 -0.045 0.000 0.952 100 K HN 0.434 nan 8.250 nan 0.000 0.541 101 A N 1.601 124.428 122.820 0.011 0.000 1.843 101 A HA -0.083 4.240 4.320 0.004 0.000 0.213 101 A C 1.669 179.287 177.584 0.057 0.000 1.239 101 A CA 1.004 53.089 52.037 0.079 0.000 0.606 101 A CB -0.496 18.625 19.000 0.203 0.000 0.903 101 A HN 0.192 nan 8.150 nan 0.000 0.455 102 E N 0.330 120.559 120.200 0.049 0.000 2.164 102 E HA -0.275 4.077 4.350 0.004 0.000 0.206 102 E C 2.131 178.742 176.600 0.018 0.000 1.032 102 E CA 1.466 57.886 56.400 0.032 0.000 0.832 102 E CB -0.400 29.311 29.700 0.018 0.000 0.742 102 E HN 0.603 nan 8.360 nan 0.000 0.460 103 A N 0.869 123.695 122.820 0.009 0.000 1.841 103 A HA -0.269 4.054 4.320 0.004 0.000 0.214 103 A C 2.202 179.792 177.584 0.010 0.000 1.195 103 A CA 1.779 53.819 52.037 0.004 0.000 0.611 103 A CB -0.556 18.440 19.000 -0.005 0.000 0.835 103 A HN 0.167 nan 8.150 nan 0.000 0.443 104 Q N 0.023 119.833 119.800 0.016 0.000 1.990 104 Q HA -0.086 4.257 4.340 0.004 0.000 0.200 104 Q C 1.766 177.779 176.000 0.021 0.000 0.980 104 Q CA 1.953 57.767 55.803 0.019 0.000 0.832 104 Q CB -0.584 28.169 28.738 0.026 0.000 0.897 104 Q HN 0.615 nan 8.270 nan 0.000 0.427 105 I N 0.560 121.146 120.570 0.027 0.000 2.191 105 I HA -0.427 3.746 4.170 0.004 0.000 0.248 105 I C 2.159 178.286 176.117 0.018 0.000 1.061 105 I CA 1.490 62.805 61.300 0.025 0.000 1.329 105 I CB -0.574 37.445 38.000 0.032 0.000 1.024 105 I HN 0.370 nan 8.210 nan 0.000 0.423 106 A N 0.285 123.115 122.820 0.016 0.000 1.832 106 A HA -0.243 4.080 4.320 0.004 0.000 0.214 106 A C 2.306 179.896 177.584 0.010 0.000 1.200 106 A CA 1.804 53.848 52.037 0.011 0.000 0.610 106 A CB -0.624 18.382 19.000 0.009 0.000 0.842 106 A HN 0.299 nan 8.150 nan 0.000 0.444 107 K N -1.119 119.286 120.400 0.009 0.000 2.366 107 K HA -0.090 4.232 4.320 0.004 0.000 0.202 107 K C 1.397 178.002 176.600 0.009 0.000 1.045 107 K CA 1.316 57.608 56.287 0.008 0.000 0.934 107 K CB -0.191 32.314 32.500 0.008 0.000 0.746 107 K HN 0.518 nan 8.250 nan 0.000 0.470 108 M N 0.372 119.978 119.600 0.010 0.000 2.723 108 M HA -0.003 4.480 4.480 0.004 0.000 0.270 108 M C 0.679 176.984 176.300 0.008 0.000 1.282 108 M CA 0.356 55.661 55.300 0.009 0.000 0.995 108 M CB 0.262 32.869 32.600 0.012 0.000 1.430 108 M HN 0.156 nan 8.290 nan 0.000 0.477 109 E N 0.174 120.378 120.200 0.007 0.000 2.132 109 E HA -0.066 4.287 4.350 0.004 0.000 0.193 109 E C 1.263 177.867 176.600 0.006 0.000 0.951 109 E CA 0.423 56.827 56.400 0.007 0.000 0.843 109 E CB 0.350 30.054 29.700 0.007 0.000 0.807 109 E HN 0.538 nan 8.360 nan 0.000 0.467 110 E N 0.879 121.083 120.200 0.006 0.000 2.118 110 E HA -0.274 4.078 4.350 0.004 0.000 0.195 110 E C 2.243 178.847 176.600 0.007 0.000 0.992 110 E CA 1.624 58.028 56.400 0.007 0.000 0.804 110 E CB -0.065 29.638 29.700 0.006 0.000 0.741 110 E HN 0.438 nan 8.360 nan 0.000 0.458 111 Q N 0.739 120.543 119.800 0.006 0.000 2.020 111 Q HA -0.105 4.238 4.340 0.004 0.000 0.198 111 Q C 2.175 178.179 176.000 0.005 0.000 0.974 111 Q CA 0.643 56.450 55.803 0.006 0.000 0.829 111 Q CB -0.334 28.407 28.738 0.005 0.000 0.894 111 Q HN 0.070 nan 8.270 nan 0.000 0.433 112 R N 1.028 121.530 120.500 0.004 0.000 2.112 112 R HA -0.140 4.203 4.340 0.004 0.000 0.242 112 R C 2.440 178.743 176.300 0.005 0.000 1.137 112 R CA 2.226 58.327 56.100 0.002 0.000 0.944 112 R CB -0.160 30.141 30.300 0.001 0.000 0.857 112 R HN 0.294 nan 8.270 nan 0.000 0.435 113 K N -0.099 120.306 120.400 0.007 0.000 1.969 113 K HA -0.139 4.184 4.320 0.004 0.000 0.216 113 K C 2.200 178.809 176.600 0.015 0.000 1.048 113 K CA 1.412 57.705 56.287 0.011 0.000 0.948 113 K CB -0.402 32.103 32.500 0.009 0.000 0.726 113 K HN 0.169 nan 8.250 nan 0.000 0.442 114 A N 2.239 125.067 122.820 0.014 0.000 1.940 114 A HA -0.294 4.028 4.320 0.004 0.000 0.221 114 A C 1.898 179.496 177.584 0.024 0.000 1.190 114 A CA 2.187 54.235 52.037 0.017 0.000 0.647 114 A CB -0.832 18.176 19.000 0.014 0.000 0.821 114 A HN 0.405 nan 8.150 nan 0.000 0.457 115 N N -1.193 117.519 118.700 0.021 0.000 2.135 115 N HA -0.052 4.691 4.740 0.004 0.000 0.186 115 N C 1.879 177.413 175.510 0.040 0.000 1.027 115 N CA 1.479 54.544 53.050 0.026 0.000 0.849 115 N CB -0.214 38.276 38.487 0.006 0.000 1.002 115 N HN 0.514 nan 8.380 nan 0.000 0.425 116 M N 0.553 120.170 119.600 0.029 0.000 2.267 116 M HA -0.162 4.321 4.480 0.004 0.000 0.263 116 M C 1.985 178.322 176.300 0.062 0.000 1.063 116 M CA 1.018 56.343 55.300 0.042 0.000 1.090 116 M CB -0.028 32.586 32.600 0.024 0.000 1.392 116 M HN 0.103 nan 8.290 nan 0.000 0.422 117 L N 0.028 121.279 121.223 0.047 0.000 2.005 117 L HA -0.063 4.280 4.340 0.004 0.000 0.207 117 L C 2.582 179.486 176.870 0.057 0.000 1.072 117 L CA 2.093 56.959 54.840 0.043 0.000 0.744 117 L CB -0.982 41.094 42.059 0.029 0.000 0.895 117 L HN 0.213 nan 8.230 nan 0.000 0.433 118 A N -1.465 121.393 122.820 0.064 0.000 1.859 118 A HA -0.331 3.992 4.320 0.004 0.000 0.217 118 A C 2.384 180.028 177.584 0.101 0.000 1.198 118 A CA 2.097 54.176 52.037 0.071 0.000 0.629 118 A CB -1.271 17.772 19.000 0.072 0.000 0.830 118 A HN 0.646 nan 8.150 nan 0.000 0.446 119 H N -1.257 117.824 119.070 0.018 0.000 2.353 119 H HA -0.149 4.409 4.556 0.004 0.000 0.298 119 H C 2.226 177.571 175.328 0.029 0.000 1.103 119 H CA 2.158 58.221 56.048 0.025 0.000 1.293 119 H CB -0.081 29.697 29.762 0.027 0.000 1.372 119 H HN 0.486 nan 8.280 nan 0.000 0.501 120 M N 0.068 119.730 119.600 0.102 0.000 2.074 120 M HA -0.178 4.305 4.480 0.004 0.000 0.259 120 M C 2.374 178.683 176.300 0.014 0.000 1.079 120 M CA 1.594 56.923 55.300 0.049 0.000 1.119 120 M CB -0.390 32.239 32.600 0.050 0.000 1.297 120 M HN 0.233 nan 8.290 nan 0.000 0.416 121 E N -0.240 119.971 120.200 0.019 0.000 2.271 121 E HA -0.299 4.053 4.350 0.004 0.000 0.209 121 E C 1.421 178.018 176.600 -0.004 0.000 1.046 121 E CA 2.256 58.661 56.400 0.009 0.000 0.840 121 E CB 0.036 29.745 29.700 0.016 0.000 0.738 121 E HN 0.694 nan 8.360 nan 0.000 0.470 122 T N -3.545 110.994 114.554 -0.024 0.000 3.038 122 T HA 0.044 4.397 4.350 0.004 0.000 0.244 122 T C 1.847 176.500 174.700 -0.078 0.000 1.016 122 T CA 0.254 62.325 62.100 -0.049 0.000 1.098 122 T CB -0.140 68.694 68.868 -0.057 0.000 0.954 122 T HN 0.086 nan 8.240 nan 0.000 0.469 123 Q N 1.270 121.002 119.800 -0.115 0.000 2.181 123 Q HA -0.166 4.176 4.340 0.004 0.000 0.205 123 Q C 2.269 178.255 176.000 -0.022 0.000 0.980 123 Q CA 1.199 56.949 55.803 -0.088 0.000 0.862 123 Q CB -0.291 28.406 28.738 -0.067 0.000 0.905 123 Q HN 0.651 nan 8.270 nan 0.000 0.429 124 N N 0.294 118.988 118.700 -0.010 0.000 2.000 124 N HA -0.234 4.509 4.740 0.004 0.000 0.198 124 N C 1.640 177.178 175.510 0.047 0.000 1.057 124 N CA 1.523 54.582 53.050 0.016 0.000 0.858 124 N CB 0.015 38.506 38.487 0.006 0.000 1.057 124 N HN 0.155 nan 8.380 nan 0.000 0.423 125 K N 0.213 120.621 120.400 0.013 0.000 2.052 125 K HA -0.208 4.114 4.320 0.004 0.000 0.215 125 K C 2.112 178.707 176.600 -0.007 0.000 1.053 125 K CA 1.688 57.978 56.287 0.005 0.000 0.934 125 K CB -0.284 32.209 32.500 -0.012 0.000 0.717 125 K HN 0.217 nan 8.250 nan 0.000 0.450 126 I N -0.125 120.428 120.570 -0.027 0.000 2.361 126 I HA -0.269 3.904 4.170 0.004 0.000 0.251 126 I C 2.168 178.228 176.117 -0.095 0.000 1.133 126 I CA 1.150 62.412 61.300 -0.063 0.000 1.413 126 I CB -0.403 37.552 38.000 -0.074 0.000 1.073 126 I HN 0.191 nan 8.210 nan 0.000 0.424 127 Y N 1.586 121.760 120.300 -0.209 0.000 2.114 127 Y HA -0.201 4.353 4.550 0.006 0.000 0.284 127 Y C 1.744 177.538 175.900 -0.177 0.000 1.143 127 Y CA 1.771 59.699 58.100 -0.287 0.000 1.135 127 Y CB -0.505 37.793 38.460 -0.270 0.000 0.980 127 Y HN 0.170 nan 8.280 nan 0.000 0.499 128 N N 0.493 119.196 118.700 0.006 0.000 2.530 128 N HA 0.059 4.802 4.740 0.004 0.000 0.216 128 N C 0.404 175.853 175.510 -0.101 0.000 1.315 128 N CA 0.265 53.284 53.050 -0.053 0.000 0.858 128 N CB -0.074 38.447 38.487 0.056 0.000 1.138 128 N HN 0.470 nan 8.380 nan 0.000 0.473 129 I N -0.733 119.743 120.570 -0.157 0.000 4.922 129 I HA 0.045 4.218 4.170 0.004 0.000 0.331 129 I C -0.303 175.718 176.117 -0.160 0.000 1.260 129 I CA -0.153 61.072 61.300 -0.125 0.000 1.366 129 I CB 0.665 38.611 38.000 -0.091 0.000 1.386 129 I HN 0.009 nan 8.210 nan 0.000 0.483 130 L N 1.825 122.902 121.223 -0.243 0.000 2.485 130 L HA 0.038 4.381 4.340 0.004 0.000 0.275 130 L C 1.101 177.836 176.870 -0.225 0.000 1.207 130 L CA 0.976 55.663 54.840 -0.256 0.000 0.855 130 L CB 0.136 41.961 42.059 -0.391 0.000 1.114 130 L HN 0.090 nan 8.230 nan 0.000 0.485 131 T N 3.507 117.970 114.554 -0.152 0.000 2.932 131 T HA 0.117 4.470 4.350 0.004 0.000 0.312 131 T C -1.567 173.054 174.700 -0.132 0.000 1.071 131 T CA -1.054 60.976 62.100 -0.117 0.000 1.128 131 T CB 0.819 69.643 68.868 -0.074 0.000 0.984 131 T HN 0.492 nan 8.240 nan 0.000 0.549 132 P HA -0.120 nan 4.420 nan 0.000 0.217 132 P C 1.433 178.709 177.300 -0.040 0.000 1.151 132 P CA 1.062 64.116 63.100 -0.077 0.000 0.849 132 P CB 0.106 31.782 31.700 -0.040 0.000 0.787 133 E N -0.567 119.613 120.200 -0.033 0.000 2.153 133 E HA -0.212 4.141 4.350 0.004 0.000 0.194 133 E C 2.046 178.642 176.600 -0.007 0.000 0.988 133 E CA 1.069 57.462 56.400 -0.012 0.000 0.811 133 E CB -0.563 29.129 29.700 -0.014 0.000 0.746 133 E HN 0.451 nan 8.360 nan 0.000 0.466 134 Q N 0.631 120.410 119.800 -0.036 0.000 2.212 134 Q HA -0.033 4.310 4.340 0.004 0.000 0.199 134 Q C 1.814 177.815 176.000 0.002 0.000 0.950 134 Q CA 0.741 56.526 55.803 -0.031 0.000 0.863 134 Q CB 0.218 28.910 28.738 -0.077 0.000 0.944 134 Q HN 0.115 nan 8.270 nan 0.000 0.465 135 K N 0.284 120.650 120.400 -0.057 0.000 2.148 135 K HA -0.161 4.161 4.320 0.004 0.000 0.204 135 K C 1.966 178.737 176.600 0.285 0.000 1.050 135 K CA 1.084 57.406 56.287 0.059 0.000 0.942 135 K CB -0.014 32.390 32.500 -0.160 0.000 0.724 135 K HN 0.048 nan 8.250 nan 0.000 0.446 136 K N 1.576 122.058 120.400 0.136 0.000 2.009 136 K HA -0.217 4.105 4.320 0.004 0.000 0.210 136 K C 2.247 178.909 176.600 0.103 0.000 1.049 136 K CA 1.868 58.222 56.287 0.112 0.000 0.929 136 K CB 0.090 32.625 32.500 0.059 0.000 0.714 136 K HN 0.223 nan 8.250 nan 0.000 0.440 137 Q N -0.437 119.420 119.800 0.094 0.000 2.331 137 Q HA -0.121 4.222 4.340 0.004 0.000 0.203 137 Q C 2.019 178.063 176.000 0.074 0.000 0.944 137 Q CA 0.844 56.685 55.803 0.063 0.000 0.892 137 Q CB -0.347 28.418 28.738 0.044 0.000 0.983 137 Q HN 0.435 nan 8.270 nan 0.000 0.482 138 F N 2.491 122.433 119.950 -0.013 0.000 2.234 138 F HA -0.041 4.487 4.527 0.003 0.000 0.299 138 F C 1.708 177.495 175.800 -0.021 0.000 1.087 138 F CA 1.543 59.519 58.000 -0.039 0.000 1.340 138 F CB -0.260 38.728 39.000 -0.020 0.000 1.031 138 F HN 0.030 nan 8.300 nan 0.000 0.500 139 N N 0.420 118.901 118.700 -0.366 0.000 2.381 139 N HA -0.072 4.670 4.740 0.004 0.000 0.182 139 N C 1.727 177.121 175.510 -0.192 0.000 1.025 139 N CA 0.990 53.821 53.050 -0.365 0.000 0.888 139 N CB -0.212 38.260 38.487 -0.025 0.000 0.965 139 N HN 0.415 nan 8.380 nan 0.000 0.438 140 A N -0.185 122.562 122.820 -0.122 0.000 2.072 140 A HA -0.020 4.303 4.320 0.004 0.000 0.216 140 A C 1.890 179.421 177.584 -0.088 0.000 1.156 140 A CA 0.920 52.916 52.037 -0.067 0.000 0.701 140 A CB -0.644 18.340 19.000 -0.027 0.000 0.816 140 A HN 0.521 nan 8.150 nan 0.000 0.458 141 N N -0.834 117.760 118.700 -0.175 0.000 2.166 141 N HA -0.139 4.604 4.740 0.004 0.000 0.186 141 N C 1.392 176.803 175.510 -0.167 0.000 1.019 141 N CA 1.651 54.588 53.050 -0.188 0.000 0.856 141 N CB -0.435 37.911 38.487 -0.234 0.000 0.993 141 N HN 0.486 nan 8.380 nan 0.000 0.426 142 F N -0.003 119.827 119.950 -0.200 0.000 2.259 142 F HA 0.103 4.634 4.527 0.006 0.000 0.298 142 F C 1.121 176.864 175.800 -0.096 0.000 1.088 142 F CA 0.421 58.332 58.000 -0.149 0.000 1.358 142 F CB 0.226 39.103 39.000 -0.204 0.000 1.040 142 F HN 0.115 nan 8.300 nan 0.000 0.505 143 E N 0.000 120.254 120.200 0.091 0.000 2.725 143 E HA 0.000 4.353 4.350 0.004 0.000 0.291 143 E CA 0.000 56.425 56.400 0.042 0.000 0.976 143 E CB 0.000 29.713 29.700 0.022 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440