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 1mbu_1_C DATA FIRST_RESID 21 DATA SEQUENCE ALKPPSMYKV ILVNDDYTPM EFVIDVLQKF FSYDVERATQ LMLAVHYQGK DATA SEQUENCE AICGVFTAEV AETKVAMVNK YARENEHPLL CTLEKA 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 21 A HA 0.000 nan 4.320 nan 0.000 0.244 21 A C 0.000 177.590 177.584 0.010 0.000 1.274 21 A CA 0.000 52.042 52.037 0.008 0.000 0.836 21 A CB 0.000 19.004 19.000 0.007 0.000 0.831 22 L N 1.536 122.765 121.223 0.010 0.000 2.325 22 L HA 0.556 4.896 4.340 0.000 0.000 0.281 22 L C -0.711 176.167 176.870 0.013 0.000 1.004 22 L CA -0.424 54.423 54.840 0.012 0.000 0.823 22 L CB 1.952 44.018 42.059 0.012 0.000 1.236 22 L HN 0.180 nan 8.230 nan 0.000 0.415 23 K N 3.360 123.770 120.400 0.016 0.000 2.375 23 K HA 0.613 4.933 4.320 0.000 0.000 0.249 23 K C -2.399 174.215 176.600 0.024 0.000 0.942 23 K CA -1.732 54.566 56.287 0.017 0.000 0.806 23 K CB 1.787 34.296 32.500 0.016 0.000 1.227 23 K HN 0.298 nan 8.250 nan 0.000 0.430 24 P HA 0.112 nan 4.420 nan 0.000 0.269 24 P C -2.378 174.950 177.300 0.046 0.000 1.215 24 P CA -0.870 62.249 63.100 0.033 0.000 0.780 24 P CB -0.236 31.483 31.700 0.031 0.000 0.898 25 P HA 0.061 nan 4.420 nan 0.000 0.272 25 P C -0.428 176.935 177.300 0.105 0.000 1.230 25 P CA -0.238 62.915 63.100 0.089 0.000 0.788 25 P CB 0.547 32.302 31.700 0.093 0.000 0.949 26 S N 1.488 117.269 115.700 0.135 0.000 2.693 26 S HA 0.506 4.976 4.470 0.000 0.000 0.276 26 S C 0.636 175.343 174.600 0.179 0.000 1.192 26 S CA -0.865 57.390 58.200 0.091 0.000 0.994 26 S CB 0.434 63.623 63.200 -0.018 0.000 1.012 26 S HN 0.285 nan 8.310 nan 0.000 0.550 27 M N 1.165 120.823 119.600 0.098 0.000 2.202 27 M HA 0.376 4.856 4.480 0.000 0.000 0.316 27 M C -1.158 175.226 176.300 0.140 0.000 1.138 27 M CA 0.111 55.509 55.300 0.165 0.000 1.151 27 M CB -0.328 32.317 32.600 0.075 0.000 1.422 27 M HN 0.786 nan 8.290 nan 0.000 0.471 28 Y N -0.202 120.154 120.300 0.094 0.000 2.477 28 Y HA 0.372 4.922 4.550 0.000 0.000 0.347 28 Y C -0.049 175.931 175.900 0.134 0.000 0.981 28 Y CA -0.835 57.327 58.100 0.105 0.000 1.033 28 Y CB 1.658 40.188 38.460 0.116 0.000 1.245 28 Y HN 0.486 nan 8.280 nan 0.000 0.455 29 K N 1.968 122.500 120.400 0.219 0.000 2.249 29 K HA 0.534 4.854 4.320 0.000 0.000 0.280 29 K C -1.112 175.638 176.600 0.250 0.000 1.033 29 K CA -0.536 55.855 56.287 0.173 0.000 0.946 29 K CB 1.164 33.716 32.500 0.085 0.000 1.005 29 K HN 0.318 nan 8.250 nan 0.000 0.469 30 V N 5.577 125.660 119.914 0.282 0.000 2.370 30 V HA 0.376 4.496 4.120 0.000 0.000 0.283 30 V C -0.159 176.018 176.094 0.139 0.000 1.023 30 V CA -0.675 61.791 62.300 0.277 0.000 0.857 30 V CB 1.052 33.148 31.823 0.455 0.000 0.985 30 V HN 0.596 nan 8.190 nan 0.000 0.443 31 I N 5.308 125.941 120.570 0.105 0.000 2.530 31 I HA 0.453 4.623 4.170 0.000 0.000 0.297 31 I C -0.960 175.181 176.117 0.040 0.000 1.011 31 I CA -0.825 60.503 61.300 0.048 0.000 1.107 31 I CB 2.059 40.091 38.000 0.054 0.000 1.285 31 I HN 0.307 nan 8.210 nan 0.000 0.436 32 L N 6.308 127.537 121.223 0.009 0.000 2.296 32 L HA 0.530 4.870 4.340 0.000 0.000 0.286 32 L C -0.365 176.525 176.870 0.034 0.000 1.023 32 L CA -0.467 54.390 54.840 0.029 0.000 0.812 32 L CB 1.660 43.722 42.059 0.006 0.000 1.223 32 L HN 0.224 nan 8.230 nan 0.000 0.421 33 V N 3.896 123.839 119.914 0.048 0.000 2.532 33 V HA 0.405 4.525 4.120 0.000 0.000 0.295 33 V C 0.251 176.369 176.094 0.041 0.000 1.041 33 V CA -0.961 61.362 62.300 0.040 0.000 0.926 33 V CB 1.853 33.701 31.823 0.042 0.000 0.992 33 V HN 0.813 nan 8.190 nan 0.000 0.457 34 N N 2.652 121.364 118.700 0.020 0.000 2.503 34 N HA 0.390 5.130 4.740 0.000 0.000 0.267 34 N C -0.837 174.680 175.510 0.010 0.000 1.214 34 N CA -0.016 53.034 53.050 0.000 0.000 0.959 34 N CB 0.843 39.300 38.487 -0.050 0.000 1.142 34 N HN 0.986 nan 8.380 nan 0.000 0.455 35 D N -1.208 119.198 120.400 0.010 0.000 2.622 35 D HA 0.268 4.908 4.640 0.000 0.000 0.255 35 D C -0.934 175.373 176.300 0.011 0.000 1.246 35 D CA -0.616 53.413 54.000 0.048 0.000 0.795 35 D CB 0.525 41.395 40.800 0.117 0.000 1.369 35 D HN 0.257 nan 8.370 nan 0.000 0.425 36 D N -0.653 119.749 120.400 0.004 0.000 2.339 36 D HA 0.056 4.696 4.640 0.000 0.000 0.217 36 D C 0.460 176.657 176.300 -0.171 0.000 1.050 36 D CA 0.565 54.485 54.000 -0.133 0.000 0.856 36 D CB 0.072 40.724 40.800 -0.246 0.000 0.922 36 D HN 0.398 nan 8.370 nan 0.000 0.518 37 Y N 0.709 120.989 120.300 -0.033 0.000 2.441 37 Y HA 0.092 4.642 4.550 0.000 0.000 0.288 37 Y C 1.225 177.082 175.900 -0.071 0.000 1.118 37 Y CA 0.339 58.421 58.100 -0.030 0.000 1.215 37 Y CB -0.133 38.322 38.460 -0.008 0.000 1.118 37 Y HN -0.268 nan 8.280 nan 0.000 0.547 38 T N 4.506 119.105 114.554 0.076 0.000 2.769 38 T HA 0.155 4.505 4.350 0.000 0.000 0.293 38 T C -2.394 172.268 174.700 -0.063 0.000 0.931 38 T CA -1.106 60.929 62.100 -0.108 0.000 1.139 38 T CB 0.473 69.344 68.868 0.004 0.000 0.881 38 T HN -0.083 nan 8.240 nan 0.000 0.532 39 P HA 0.175 nan 4.420 nan 0.000 0.268 39 P C 0.979 178.315 177.300 0.059 0.000 1.205 39 P CA -0.213 62.875 63.100 -0.021 0.000 0.771 39 P CB 0.489 32.169 31.700 -0.033 0.000 0.858 40 M N 0.867 120.499 119.600 0.053 0.000 2.149 40 M HA -0.209 4.271 4.480 0.000 0.000 0.261 40 M C 1.915 178.253 176.300 0.064 0.000 1.064 40 M CA 1.774 57.100 55.300 0.044 0.000 1.102 40 M CB -0.476 32.109 32.600 -0.025 0.000 1.369 40 M HN 0.538 nan 8.290 nan 0.000 0.408 41 E N 0.157 120.402 120.200 0.076 0.000 2.110 41 E HA -0.225 4.125 4.350 0.000 0.000 0.193 41 E C 1.819 178.507 176.600 0.147 0.000 0.988 41 E CA 1.209 57.666 56.400 0.095 0.000 0.804 41 E CB -0.045 29.714 29.700 0.099 0.000 0.745 41 E HN 0.472 nan 8.360 nan 0.000 0.458 42 F N 0.446 120.420 119.950 0.040 0.000 2.206 42 F HA -0.119 4.408 4.527 0.000 0.000 0.298 42 F C 1.989 177.873 175.800 0.140 0.000 1.090 42 F CA 0.839 58.897 58.000 0.095 0.000 1.323 42 F CB -0.078 38.919 39.000 -0.005 0.000 1.028 42 F HN -0.132 nan 8.300 nan 0.000 0.492 43 V N 0.671 120.679 119.914 0.156 0.000 2.343 43 V HA -0.315 3.805 4.120 0.000 0.000 0.247 43 V C 2.388 178.503 176.094 0.035 0.000 1.051 43 V CA 2.119 64.475 62.300 0.094 0.000 1.036 43 V CB -0.629 31.256 31.823 0.103 0.000 0.654 43 V HN 0.336 nan 8.190 nan 0.000 0.451 44 I N 0.325 120.916 120.570 0.034 0.000 2.252 44 I HA -0.228 3.942 4.170 0.000 0.000 0.245 44 I C 2.390 178.522 176.117 0.026 0.000 1.102 44 I CA 1.854 63.173 61.300 0.031 0.000 1.385 44 I CB -0.409 37.608 38.000 0.029 0.000 1.064 44 I HN 0.377 nan 8.210 nan 0.000 0.414 45 D N 0.805 121.196 120.400 -0.016 0.000 2.092 45 D HA -0.172 4.468 4.640 0.000 0.000 0.193 45 D C 2.201 178.467 176.300 -0.057 0.000 0.994 45 D CA 1.498 55.472 54.000 -0.043 0.000 0.828 45 D CB -0.108 40.658 40.800 -0.056 0.000 0.963 45 D HN 0.077 nan 8.370 nan 0.000 0.450 46 V N 0.419 120.282 119.914 -0.086 0.000 2.332 46 V HA -0.235 3.885 4.120 0.000 0.000 0.248 46 V C 2.730 179.025 176.094 0.334 0.000 1.055 46 V CA 1.470 63.852 62.300 0.137 0.000 1.038 46 V CB -0.492 31.396 31.823 0.109 0.000 0.651 46 V HN 0.308 nan 8.190 nan 0.000 0.450 47 L N -0.768 120.622 121.223 0.279 0.000 2.141 47 L HA -0.203 4.137 4.340 0.000 0.000 0.209 47 L C 2.657 179.779 176.870 0.420 0.000 1.094 47 L CA 1.494 56.593 54.840 0.433 0.000 0.763 47 L CB -0.497 41.697 42.059 0.224 0.000 0.908 47 L HN 0.397 nan 8.230 nan 0.000 0.437 48 Q N -0.260 119.661 119.800 0.201 0.000 2.096 48 Q HA -0.202 4.138 4.340 0.000 0.000 0.197 48 Q C 2.170 178.148 176.000 -0.036 0.000 0.964 48 Q CA 1.128 56.994 55.803 0.105 0.000 0.838 48 Q CB 0.017 28.782 28.738 0.044 0.000 0.906 48 Q HN 0.386 nan 8.270 nan 0.000 0.444 49 K N 0.136 120.438 120.400 -0.164 0.000 2.103 49 K HA -0.079 4.241 4.320 0.000 0.000 0.204 49 K C 1.123 177.287 176.600 -0.728 0.000 1.052 49 K CA 1.067 57.055 56.287 -0.498 0.000 0.945 49 K CB 0.151 32.204 32.500 -0.746 0.000 0.722 49 K HN 0.041 nan 8.250 nan 0.000 0.443 50 F N -1.289 118.524 119.950 -0.228 0.000 2.678 50 F HA 0.234 4.761 4.527 0.000 0.000 0.305 50 F C 0.452 175.758 175.800 -0.823 0.000 1.090 50 F CA -0.158 57.533 58.000 -0.516 0.000 1.272 50 F CB 0.667 39.286 39.000 -0.635 0.000 1.060 50 F HN -0.072 nan 8.300 nan 0.000 0.576 51 F N -1.647 118.343 119.950 0.067 0.000 2.856 51 F HA 0.204 4.731 4.527 0.000 0.000 0.338 51 F C 1.187 176.858 175.800 -0.215 0.000 1.100 51 F CA -0.302 57.699 58.000 0.002 0.000 1.150 51 F CB -0.010 39.080 39.000 0.149 0.000 1.101 51 F HN -0.241 nan 8.300 nan 0.000 0.548 52 S N 0.000 115.685 115.700 -0.025 0.000 3.561 52 S HA -0.254 4.216 4.470 0.000 0.000 0.318 52 S C -0.182 174.374 174.600 -0.073 0.000 1.181 52 S CA 0.313 58.467 58.200 -0.076 0.000 0.916 52 S CB -2.198 60.939 63.200 -0.104 0.000 0.966 52 S HN 0.357 nan 8.310 nan 0.000 0.550 53 Y N 2.407 122.770 120.300 0.106 0.000 2.314 53 Y HA 0.387 4.937 4.550 0.000 0.000 0.334 53 Y C 1.026 176.950 175.900 0.040 0.000 1.266 53 Y CA -0.608 57.536 58.100 0.074 0.000 1.391 53 Y CB 0.525 39.032 38.460 0.079 0.000 1.306 53 Y HN 0.370 nan 8.280 nan 0.000 0.558 54 D N -1.213 119.314 120.400 0.212 0.000 2.423 54 D HA 0.136 4.776 4.640 0.000 0.000 0.255 54 D C 0.860 177.222 176.300 0.102 0.000 1.174 54 D CA -0.505 53.563 54.000 0.113 0.000 1.008 54 D CB 0.387 41.235 40.800 0.079 0.000 1.101 54 D HN 0.250 nan 8.370 nan 0.000 0.516 55 V N -0.126 119.825 119.914 0.061 0.000 2.324 55 V HA -0.292 3.828 4.120 0.000 0.000 0.250 55 V C 2.410 178.521 176.094 0.029 0.000 1.060 55 V CA 2.450 64.775 62.300 0.043 0.000 1.042 55 V CB -0.971 30.869 31.823 0.029 0.000 0.650 55 V HN 0.735 nan 8.190 nan 0.000 0.450 56 E N 0.180 120.397 120.200 0.029 0.000 2.023 56 E HA -0.307 4.043 4.350 0.000 0.000 0.196 56 E C 2.424 179.021 176.600 -0.004 0.000 1.003 56 E CA 1.681 58.090 56.400 0.014 0.000 0.809 56 E CB -0.139 29.572 29.700 0.018 0.000 0.755 56 E HN 0.326 nan 8.360 nan 0.000 0.449 57 R N 0.566 121.071 120.500 0.009 0.000 2.092 57 R HA -0.024 4.316 4.340 0.000 0.000 0.231 57 R C 1.959 178.152 176.300 -0.178 0.000 1.119 57 R CA 1.630 57.693 56.100 -0.061 0.000 0.970 57 R CB -0.946 29.367 30.300 0.022 0.000 0.864 57 R HN 0.270 nan 8.270 nan 0.000 0.440 58 A N -0.829 121.938 122.820 -0.088 0.000 1.908 58 A HA -0.158 4.162 4.320 0.000 0.000 0.218 58 A C 2.172 179.701 177.584 -0.091 0.000 1.181 58 A CA 2.162 54.137 52.037 -0.103 0.000 0.627 58 A CB -1.044 17.980 19.000 0.040 0.000 0.818 58 A HN 0.452 nan 8.150 nan 0.000 0.445 59 T N 0.137 114.661 114.554 -0.050 0.000 2.788 59 T HA -0.175 4.175 4.350 0.000 0.000 0.268 59 T C 2.026 176.697 174.700 -0.048 0.000 1.044 59 T CA 1.762 63.840 62.100 -0.038 0.000 1.139 59 T CB -0.264 68.592 68.868 -0.020 0.000 0.867 59 T HN 0.669 nan 8.240 nan 0.000 0.454 60 Q N 0.421 120.182 119.800 -0.065 0.000 2.079 60 Q HA 0.053 4.393 4.340 0.000 0.000 0.200 60 Q C 2.358 178.317 176.000 -0.069 0.000 0.974 60 Q CA 1.065 56.835 55.803 -0.055 0.000 0.840 60 Q CB -0.370 28.327 28.738 -0.067 0.000 0.898 60 Q HN 0.440 nan 8.270 nan 0.000 0.430 61 L N 0.250 121.389 121.223 -0.140 0.000 2.141 61 L HA -0.144 4.196 4.340 0.000 0.000 0.209 61 L C 2.538 179.363 176.870 -0.074 0.000 1.094 61 L CA 0.573 55.325 54.840 -0.148 0.000 0.763 61 L CB -0.354 41.530 42.059 -0.291 0.000 0.908 61 L HN 0.405 nan 8.230 nan 0.000 0.437 62 M N 0.092 119.657 119.600 -0.058 0.000 2.117 62 M HA -0.186 4.294 4.480 0.000 0.000 0.262 62 M C 2.206 178.501 176.300 -0.008 0.000 1.065 62 M CA 1.948 57.235 55.300 -0.022 0.000 1.114 62 M CB -0.460 32.126 32.600 -0.024 0.000 1.361 62 M HN 0.224 nan 8.290 nan 0.000 0.408 63 L N 0.209 121.430 121.223 -0.004 0.000 2.093 63 L HA -0.137 4.203 4.340 0.000 0.000 0.208 63 L C 2.748 179.725 176.870 0.178 0.000 1.085 63 L CA 1.136 56.012 54.840 0.060 0.000 0.755 63 L CB -1.128 41.013 42.059 0.137 0.000 0.904 63 L HN 0.345 nan 8.230 nan 0.000 0.435 64 A N -0.214 122.677 122.820 0.118 0.000 1.902 64 A HA -0.136 4.184 4.320 0.000 0.000 0.217 64 A C 2.353 179.993 177.584 0.093 0.000 1.181 64 A CA 1.681 53.790 52.037 0.120 0.000 0.623 64 A CB -0.775 18.248 19.000 0.039 0.000 0.818 64 A HN 0.187 nan 8.150 nan 0.000 0.443 65 V N -0.733 119.212 119.914 0.052 0.000 2.343 65 V HA -0.286 3.834 4.120 0.000 0.000 0.247 65 V C 2.399 178.511 176.094 0.030 0.000 1.051 65 V CA 2.497 64.819 62.300 0.037 0.000 1.036 65 V CB -1.013 30.829 31.823 0.031 0.000 0.654 65 V HN 0.777 nan 8.190 nan 0.000 0.451 66 H N -1.027 117.969 119.070 -0.123 0.000 2.290 66 H HA -0.201 4.356 4.556 0.000 0.000 0.298 66 H C 2.125 177.266 175.328 -0.311 0.000 1.087 66 H CA 2.668 58.552 56.048 -0.274 0.000 1.291 66 H CB -0.171 29.312 29.762 -0.465 0.000 1.369 66 H HN 0.497 nan 8.280 nan 0.000 0.492 67 Y N -0.109 120.271 120.300 0.133 0.000 2.206 67 Y HA -0.052 4.498 4.550 0.000 0.000 0.292 67 Y C 2.526 178.438 175.900 0.021 0.000 1.123 67 Y CA 1.037 59.174 58.100 0.062 0.000 1.142 67 Y CB -0.178 38.317 38.460 0.058 0.000 1.006 67 Y HN 0.286 nan 8.280 nan 0.000 0.518 68 Q N -1.076 118.821 119.800 0.162 0.000 2.389 68 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 68 Q C 1.645 177.671 176.000 0.044 0.000 0.944 68 Q CA 0.726 56.583 55.803 0.089 0.000 0.908 68 Q CB 0.263 29.042 28.738 0.068 0.000 1.002 68 Q HN 0.636 nan 8.270 nan 0.000 0.493 69 G N 1.784 110.598 108.800 0.024 0.000 2.195 69 G HA2 -0.310 3.650 3.960 0.000 0.000 0.246 69 G HA3 -0.310 3.650 3.960 0.000 0.000 0.246 69 G C 0.045 174.950 174.900 0.008 0.000 0.984 69 G CA 0.519 45.618 45.100 -0.001 0.000 0.633 69 G HN 0.389 nan 8.290 nan 0.000 0.525 70 K N -1.992 118.418 120.400 0.018 0.000 2.736 70 K HA 0.750 5.070 4.320 0.000 0.000 0.290 70 K C -0.988 175.620 176.600 0.013 0.000 1.033 70 K CA -0.468 55.828 56.287 0.017 0.000 0.852 70 K CB 0.715 33.226 32.500 0.019 0.000 1.494 70 K HN 1.733 nan 8.250 nan 0.000 0.378 71 A N 1.465 124.286 122.820 0.001 0.000 2.589 71 A HA 0.603 4.923 4.320 0.000 0.000 0.296 71 A C -1.292 176.275 177.584 -0.028 0.000 1.062 71 A CA -0.971 51.058 52.037 -0.014 0.000 0.686 71 A CB 0.998 19.980 19.000 -0.030 0.000 1.282 71 A HN 0.635 nan 8.150 nan 0.000 0.404 72 I N 1.632 122.188 120.570 -0.024 0.000 2.471 72 I HA 0.093 4.263 4.170 0.000 0.000 0.286 72 I C 0.738 176.825 176.117 -0.050 0.000 1.079 72 I CA -0.322 60.968 61.300 -0.016 0.000 1.398 72 I CB 1.040 39.040 38.000 0.001 0.000 1.403 72 I HN 0.745 nan 8.210 nan 0.000 0.530 73 C N 4.397 123.644 119.300 -0.088 0.000 2.551 73 C HA 0.422 4.882 4.460 0.000 0.000 0.277 73 C C 1.111 176.130 174.990 0.048 0.000 1.349 73 C CA 0.061 58.961 59.018 -0.197 0.000 1.750 73 C CB -0.870 26.350 27.740 -0.867 0.000 2.058 73 C HN 0.971 nan 8.230 nan 0.000 0.518 74 G N -0.727 108.144 108.800 0.118 0.000 2.356 74 G HA2 0.493 4.453 3.960 0.000 0.000 0.294 74 G HA3 0.493 4.453 3.960 0.000 0.000 0.294 74 G C -2.021 172.805 174.900 -0.124 0.000 1.423 74 G CA -0.215 44.885 45.100 0.001 0.000 0.806 74 G HN -0.073 nan 8.290 nan 0.000 0.527 75 V N 0.390 119.971 119.914 -0.555 0.000 2.531 75 V HA 0.847 4.967 4.120 0.000 0.000 0.301 75 V C -0.895 174.838 176.094 -0.602 0.000 1.034 75 V CA -0.471 61.645 62.300 -0.308 0.000 0.865 75 V CB 0.917 32.642 31.823 -0.163 0.000 0.995 75 V HN 0.642 nan 8.190 nan 0.000 0.424 76 F N 0.416 120.446 119.950 0.132 0.000 2.692 76 F HA 0.629 5.156 4.527 0.000 0.000 0.320 76 F C 0.715 176.589 175.800 0.123 0.000 1.123 76 F CA -0.920 57.145 58.000 0.109 0.000 0.961 76 F CB 1.545 40.605 39.000 0.099 0.000 1.383 76 F HN 0.533 nan 8.300 nan 0.000 0.483 77 T N -0.962 113.772 114.554 0.300 0.000 2.855 77 T HA 0.362 4.713 4.350 0.000 0.000 0.314 77 T C 1.099 175.910 174.700 0.184 0.000 1.077 77 T CA -0.063 62.160 62.100 0.205 0.000 1.095 77 T CB 1.083 70.029 68.868 0.131 0.000 0.987 77 T HN 0.806 nan 8.240 nan 0.000 0.546 78 A N 0.582 123.490 122.820 0.146 0.000 1.908 78 A HA -0.137 4.183 4.320 0.000 0.000 0.218 78 A C 2.336 179.833 177.584 -0.145 0.000 1.181 78 A CA 2.041 54.004 52.037 -0.123 0.000 0.627 78 A CB -1.176 17.746 19.000 -0.129 0.000 0.818 78 A HN 1.061 nan 8.150 nan 0.000 0.445 79 E N -0.368 119.802 120.200 -0.050 0.000 2.051 79 E HA -0.150 4.200 4.350 0.000 0.000 0.192 79 E C 1.874 178.437 176.600 -0.062 0.000 0.991 79 E CA 1.618 57.985 56.400 -0.055 0.000 0.799 79 E CB -0.140 29.547 29.700 -0.021 0.000 0.748 79 E HN 0.320 nan 8.360 nan 0.000 0.449 80 V N 1.092 120.990 119.914 -0.027 0.000 2.379 80 V HA -0.211 3.909 4.120 0.000 0.000 0.245 80 V C 2.442 178.438 176.094 -0.164 0.000 1.044 80 V CA 1.616 63.868 62.300 -0.079 0.000 1.036 80 V CB -0.635 31.180 31.823 -0.013 0.000 0.664 80 V HN 0.454 nan 8.190 nan 0.000 0.453 81 A N -0.274 122.510 122.820 -0.059 0.000 1.883 81 A HA -0.311 4.009 4.320 0.000 0.000 0.217 81 A C 2.292 179.817 177.584 -0.099 0.000 1.186 81 A CA 2.181 54.198 52.037 -0.034 0.000 0.624 81 A CB -0.594 18.480 19.000 0.123 0.000 0.822 81 A HN 0.623 nan 8.150 nan 0.000 0.444 82 E N -0.883 119.235 120.200 -0.137 0.000 2.118 82 E HA -0.181 4.170 4.350 0.000 0.000 0.195 82 E C 1.912 178.445 176.600 -0.113 0.000 0.992 82 E CA 1.710 58.032 56.400 -0.130 0.000 0.804 82 E CB -0.141 29.473 29.700 -0.143 0.000 0.741 82 E HN 0.585 nan 8.360 nan 0.000 0.458 83 T N 0.791 115.268 114.554 -0.127 0.000 2.812 83 T HA -0.071 4.280 4.350 0.000 0.000 0.264 83 T C 1.743 176.343 174.700 -0.166 0.000 1.042 83 T CA 1.036 63.059 62.100 -0.129 0.000 1.140 83 T CB -0.054 68.740 68.868 -0.122 0.000 0.870 83 T HN 0.142 nan 8.240 nan 0.000 0.445 84 K N 0.678 120.941 120.400 -0.228 0.000 2.032 84 K HA -0.056 4.264 4.320 0.000 0.000 0.209 84 K C 2.342 178.822 176.600 -0.201 0.000 1.048 84 K CA 0.980 57.094 56.287 -0.289 0.000 0.927 84 K CB -0.570 31.676 32.500 -0.423 0.000 0.712 84 K HN 0.137 nan 8.250 nan 0.000 0.441 85 V N 1.483 121.336 119.914 -0.103 0.000 2.287 85 V HA -0.299 3.821 4.120 0.000 0.000 0.248 85 V C 2.396 178.440 176.094 -0.083 0.000 1.053 85 V CA 2.146 64.419 62.300 -0.044 0.000 1.027 85 V CB -0.687 31.131 31.823 -0.009 0.000 0.646 85 V HN 0.388 nan 8.190 nan 0.000 0.447 86 A N -0.942 121.821 122.820 -0.096 0.000 1.902 86 A HA -0.232 4.088 4.320 0.000 0.000 0.217 86 A C 2.226 179.737 177.584 -0.121 0.000 1.181 86 A CA 2.196 54.182 52.037 -0.085 0.000 0.623 86 A CB -0.462 18.496 19.000 -0.071 0.000 0.818 86 A HN 0.504 nan 8.150 nan 0.000 0.443 87 M N -0.850 118.635 119.600 -0.191 0.000 2.086 87 M HA -0.136 4.344 4.480 0.000 0.000 0.261 87 M C 2.126 178.113 176.300 -0.522 0.000 1.067 87 M CA 1.464 56.594 55.300 -0.284 0.000 1.116 87 M CB -0.436 31.989 32.600 -0.292 0.000 1.348 87 M HN 0.255 nan 8.290 nan 0.000 0.407 88 V N 0.858 120.413 119.914 -0.598 0.000 2.295 88 V HA -0.266 3.854 4.120 0.000 0.000 0.246 88 V C 2.014 178.033 176.094 -0.126 0.000 1.049 88 V CA 1.747 63.727 62.300 -0.534 0.000 1.024 88 V CB -0.865 30.819 31.823 -0.232 0.000 0.648 88 V HN 0.473 nan 8.190 nan 0.000 0.447 89 N N 0.266 118.927 118.700 -0.066 0.000 2.166 89 N HA -0.189 4.551 4.740 0.000 0.000 0.186 89 N C 1.846 177.375 175.510 0.031 0.000 1.019 89 N CA 1.562 54.620 53.050 0.013 0.000 0.856 89 N CB -0.309 38.179 38.487 0.002 0.000 0.993 89 N HN 0.548 nan 8.380 nan 0.000 0.426 90 K N -0.084 120.321 120.400 0.008 0.000 2.057 90 K HA -0.159 4.161 4.320 0.000 0.000 0.206 90 K C 2.088 178.762 176.600 0.123 0.000 1.050 90 K CA 0.896 57.208 56.287 0.042 0.000 0.935 90 K CB -0.284 32.235 32.500 0.032 0.000 0.715 90 K HN 0.101 nan 8.250 nan 0.000 0.439 91 Y N 0.666 120.973 120.300 0.011 0.000 2.242 91 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 91 Y C 1.971 178.037 175.900 0.277 0.000 1.137 91 Y CA 1.404 59.597 58.100 0.156 0.000 1.181 91 Y CB -0.411 38.165 38.460 0.193 0.000 0.989 91 Y HN 0.189 nan 8.280 nan 0.000 0.527 92 A N 0.310 123.326 122.820 0.327 0.000 1.898 92 A HA -0.181 4.139 4.320 0.000 0.000 0.216 92 A C 2.348 179.909 177.584 -0.039 0.000 1.181 92 A CA 1.701 53.888 52.037 0.249 0.000 0.620 92 A CB -0.769 18.401 19.000 0.283 0.000 0.819 92 A HN 0.503 nan 8.150 nan 0.000 0.442 93 R N -0.284 120.208 120.500 -0.014 0.000 2.083 93 R HA -0.185 4.155 4.340 0.000 0.000 0.237 93 R C 2.093 178.318 176.300 -0.125 0.000 1.137 93 R CA 1.934 57.992 56.100 -0.070 0.000 0.951 93 R CB -0.319 29.963 30.300 -0.031 0.000 0.851 93 R HN 0.657 nan 8.270 nan 0.000 0.434 94 E N -0.232 119.909 120.200 -0.098 0.000 2.118 94 E HA -0.145 4.205 4.350 0.000 0.000 0.195 94 E C 0.906 177.375 176.600 -0.219 0.000 0.992 94 E CA 1.151 57.480 56.400 -0.117 0.000 0.804 94 E CB 0.073 29.738 29.700 -0.058 0.000 0.741 94 E HN 0.382 nan 8.360 nan 0.000 0.458 95 N N 0.717 119.207 118.700 -0.350 0.000 2.268 95 N HA -0.014 4.727 4.740 0.000 0.000 0.204 95 N C -0.800 174.218 175.510 -0.820 0.000 1.124 95 N CA 0.230 52.955 53.050 -0.543 0.000 0.838 95 N CB 0.602 38.708 38.487 -0.635 0.000 0.994 95 N HN 0.157 nan 8.380 nan 0.000 0.489 96 E N 0.731 120.612 120.200 -0.532 0.000 2.360 96 E HA -0.196 4.154 4.350 0.000 0.000 0.238 96 E C -0.801 175.495 176.600 -0.506 0.000 1.186 96 E CA 0.732 56.863 56.400 -0.448 0.000 0.719 96 E CB -1.210 28.282 29.700 -0.347 0.000 1.236 96 E HN 0.458 nan 8.360 nan 0.000 0.386 97 H N -0.613 118.274 119.070 -0.305 0.000 2.524 97 H HA 0.208 4.764 4.556 0.000 0.000 0.353 97 H C -1.758 173.472 175.328 -0.163 0.000 1.136 97 H CA -2.383 53.497 56.048 -0.281 0.000 1.193 97 H CB 1.355 30.830 29.762 -0.478 0.000 1.558 97 H HN -0.062 nan 8.280 nan 0.000 0.515 98 P HA -0.000 nan 4.420 nan 0.000 0.255 98 P C 0.258 177.594 177.300 0.060 0.000 1.427 98 P CA -0.358 62.732 63.100 -0.017 0.000 0.863 98 P CB -0.063 31.578 31.700 -0.098 0.000 1.444 99 L N 1.300 122.599 121.223 0.126 0.000 2.615 99 L HA 0.039 4.379 4.340 0.000 0.000 0.271 99 L C -0.186 176.764 176.870 0.133 0.000 1.183 99 L CA 0.100 55.043 54.840 0.172 0.000 0.933 99 L CB -0.526 41.724 42.059 0.320 0.000 1.199 99 L HN -0.079 nan 8.230 nan 0.000 0.487 100 L N 7.034 128.317 121.223 0.100 0.000 2.272 100 L HA 0.427 4.767 4.340 0.000 0.000 0.289 100 L C -0.594 176.324 176.870 0.081 0.000 1.032 100 L CA 0.060 54.946 54.840 0.076 0.000 0.810 100 L CB 1.160 43.252 42.059 0.055 0.000 1.205 100 L HN 0.840 nan 8.230 nan 0.000 0.422 101 C N 4.734 124.081 119.300 0.077 0.000 2.382 101 C HA 0.953 5.413 4.460 0.000 0.000 0.327 101 C C 0.331 175.363 174.990 0.070 0.000 1.250 101 C CA 0.412 59.481 59.018 0.084 0.000 1.707 101 C CB 0.434 28.231 27.740 0.095 0.000 2.272 101 C HN 1.037 nan 8.230 nan 0.000 0.506 102 T N 3.451 118.052 114.554 0.080 0.000 2.812 102 T HA 0.814 5.164 4.350 0.000 0.000 0.294 102 T C -1.000 173.766 174.700 0.110 0.000 1.159 102 T CA -0.730 61.417 62.100 0.079 0.000 1.008 102 T CB 1.366 70.276 68.868 0.071 0.000 1.289 102 T HN 1.039 nan 8.240 nan 0.000 0.514 103 L N -1.977 119.323 121.223 0.128 0.000 2.350 103 L HA 0.980 5.320 4.340 0.000 0.000 0.260 103 L C -0.609 176.413 176.870 0.255 0.000 1.015 103 L CA -1.137 53.827 54.840 0.208 0.000 0.821 103 L CB 1.374 43.552 42.059 0.198 0.000 1.370 103 L HN 1.061 nan 8.230 nan 0.000 0.416 104 E N 0.246 120.630 120.200 0.307 0.000 2.352 104 E HA 0.353 4.704 4.350 0.000 0.000 0.280 104 E C -1.370 175.178 176.600 -0.086 0.000 0.930 104 E CA -0.880 55.612 56.400 0.154 0.000 0.765 104 E CB 2.065 31.809 29.700 0.074 0.000 1.219 104 E HN 0.688 nan 8.360 nan 0.000 0.434 105 K N 1.733 121.883 120.400 -0.416 0.000 2.511 105 K HA 0.125 4.445 4.320 0.000 0.000 0.280 105 K C 0.034 176.418 176.600 -0.361 0.000 1.008 105 K CA 0.306 56.116 56.287 -0.794 0.000 1.050 105 K CB 0.568 32.760 32.500 -0.513 0.000 0.889 105 K HN 0.506 nan 8.250 nan 0.000 0.484 106 A N 0.000 122.633 122.820 -0.312 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 51.958 52.037 -0.132 0.000 0.836 106 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486