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 2puk_1_G DATA FIRST_RESID 8 DATA SEQUENCE EVQDVNDSSW KEFVLESEVP VMVDFWAPWC GPSKLIAPVI DELAKEYSGK DATA SEQUENCE IAVYKLNTDE APGIATQYNI RSIPTVLFFK NGERKESIIG AVPKSTLTDS DATA SEQUENCE IEKYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.561 176.600 -0.066 0.000 1.382 8 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 8 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 9 V N 1.921 121.792 119.914 -0.072 0.000 3.478 9 V HA -0.226 3.894 4.120 0.001 0.000 0.498 9 V C -0.111 175.981 176.094 -0.004 0.000 0.682 9 V CA 1.233 63.483 62.300 -0.082 0.000 2.047 9 V CB -0.621 31.126 31.823 -0.127 0.000 2.481 9 V HN 0.450 nan 8.190 nan 0.000 0.507 10 Q N 2.057 121.920 119.800 0.104 0.000 2.274 10 Q HA 0.498 4.839 4.340 0.001 0.000 0.260 10 Q C -0.685 175.494 176.000 0.298 0.000 0.974 10 Q CA -0.992 54.958 55.803 0.245 0.000 0.876 10 Q CB 1.674 30.657 28.738 0.407 0.000 1.297 10 Q HN 0.804 nan 8.270 nan 0.000 0.446 11 D N 1.352 121.853 120.400 0.169 0.000 2.341 11 D HA 0.310 4.950 4.640 0.001 0.000 0.245 11 D C -0.993 175.298 176.300 -0.015 0.000 1.106 11 D CA 0.025 54.077 54.000 0.087 0.000 0.905 11 D CB 1.574 42.407 40.800 0.054 0.000 1.202 11 D HN 0.200 nan 8.370 nan 0.000 0.426 12 V N 1.797 121.669 119.914 -0.070 0.000 2.925 12 V HA 0.631 4.751 4.120 0.001 0.000 0.311 12 V C -1.113 174.915 176.094 -0.110 0.000 1.104 12 V CA -0.458 61.697 62.300 -0.242 0.000 0.954 12 V CB 2.030 33.691 31.823 -0.271 0.000 1.022 12 V HN 0.880 nan 8.190 nan 0.000 0.427 13 N N 2.014 120.630 118.700 -0.141 0.000 3.574 13 N HA 0.423 5.163 4.740 0.001 0.000 0.340 13 N C 0.203 175.680 175.510 -0.055 0.000 1.650 13 N CA -0.300 52.701 53.050 -0.082 0.000 0.762 13 N CB 0.266 38.702 38.487 -0.086 0.000 2.206 13 N HN 0.309 nan 8.380 nan 0.000 0.621 14 D N -0.255 120.103 120.400 -0.069 0.000 2.178 14 D HA -0.069 4.571 4.640 0.001 0.000 0.201 14 D C 1.157 177.442 176.300 -0.024 0.000 0.980 14 D CA 1.362 55.330 54.000 -0.053 0.000 0.842 14 D CB -0.167 40.599 40.800 -0.058 0.000 0.948 14 D HN 0.452 nan 8.370 nan 0.000 0.472 15 S N 0.155 115.819 115.700 -0.059 0.000 2.362 15 S HA -0.076 4.394 4.470 0.001 0.000 0.221 15 S C 2.091 176.636 174.600 -0.092 0.000 1.032 15 S CA 1.116 59.277 58.200 -0.064 0.000 0.973 15 S CB 0.083 63.235 63.200 -0.080 0.000 0.849 15 S HN 0.320 nan 8.310 nan 0.000 0.465 16 S N 0.136 115.706 115.700 -0.217 0.000 2.548 16 S HA 0.080 4.551 4.470 0.001 0.000 0.215 16 S C 1.335 175.764 174.600 -0.286 0.000 0.976 16 S CA -0.436 57.503 58.200 -0.435 0.000 0.908 16 S CB -0.534 61.957 63.200 -1.182 0.000 0.781 16 S HN 0.690 nan 8.310 nan 0.000 0.519 17 W N 3.040 124.163 121.300 -0.294 0.000 2.302 17 W HA -0.186 4.474 4.660 0.001 0.000 0.320 17 W C 1.819 178.266 176.519 -0.121 0.000 1.241 17 W CA 1.576 58.799 57.345 -0.204 0.000 1.264 17 W CB -0.238 29.148 29.460 -0.122 0.000 1.154 17 W HN 0.250 nan 8.180 nan 0.000 0.483 18 K N 0.422 120.852 120.400 0.051 0.000 2.044 18 K HA -0.253 4.068 4.320 0.001 0.000 0.210 18 K C 1.910 178.471 176.600 -0.065 0.000 1.049 18 K CA 2.089 58.368 56.287 -0.014 0.000 0.927 18 K CB -0.736 31.793 32.500 0.048 0.000 0.713 18 K HN 0.358 nan 8.250 nan 0.000 0.443 19 E N -1.001 119.205 120.200 0.011 0.000 2.076 19 E HA -0.096 4.255 4.350 0.001 0.000 0.190 19 E C 1.887 178.512 176.600 0.043 0.000 0.979 19 E CA 0.609 57.044 56.400 0.059 0.000 0.807 19 E CB 0.026 29.819 29.700 0.155 0.000 0.761 19 E HN 0.101 nan 8.360 nan 0.000 0.454 20 F N -0.297 119.455 119.950 -0.331 0.000 2.206 20 F HA -0.061 4.466 4.527 0.001 0.000 0.298 20 F C 1.973 177.509 175.800 -0.440 0.000 1.090 20 F CA 0.613 58.328 58.000 -0.476 0.000 1.323 20 F CB -0.160 38.339 39.000 -0.834 0.000 1.028 20 F HN -0.031 nan 8.300 nan 0.000 0.492 21 V N -1.128 118.523 119.914 -0.438 0.000 2.870 21 V HA -0.009 4.112 4.120 0.001 0.000 0.232 21 V C 2.088 177.854 176.094 -0.547 0.000 1.161 21 V CA 0.417 62.315 62.300 -0.669 0.000 1.204 21 V CB -0.462 30.427 31.823 -1.558 0.000 1.003 21 V HN 0.067 nan 8.190 nan 0.000 0.499 22 L N 0.149 121.018 121.223 -0.589 0.000 2.191 22 L HA -0.051 4.289 4.340 0.001 0.000 0.212 22 L C 0.889 177.676 176.870 -0.138 0.000 1.103 22 L CA 1.471 56.125 54.840 -0.310 0.000 0.769 22 L CB -0.194 41.748 42.059 -0.195 0.000 0.908 22 L HN 0.386 nan 8.230 nan 0.000 0.438 23 E N -0.437 119.684 120.200 -0.132 0.000 3.588 23 E HA 0.177 4.527 4.350 0.001 0.000 0.213 23 E C -0.566 175.994 176.600 -0.067 0.000 1.168 23 E CA -0.179 56.179 56.400 -0.069 0.000 1.254 23 E CB 1.068 30.741 29.700 -0.045 0.000 1.302 23 E HN -0.023 nan 8.360 nan 0.000 0.429 24 S N 1.052 116.714 115.700 -0.062 0.000 2.475 24 S HA 0.105 4.576 4.470 0.001 0.000 0.298 24 S C 1.019 175.606 174.600 -0.020 0.000 1.119 24 S CA -0.704 57.471 58.200 -0.041 0.000 1.085 24 S CB 0.792 63.977 63.200 -0.025 0.000 1.028 24 S HN 0.270 nan 8.310 nan 0.000 0.489 25 E N 2.327 122.515 120.200 -0.019 0.000 2.515 25 E HA 0.040 4.391 4.350 0.001 0.000 0.201 25 E C 0.289 176.890 176.600 0.001 0.000 1.071 25 E CA 0.352 56.747 56.400 -0.009 0.000 0.880 25 E CB -0.062 29.630 29.700 -0.013 0.000 0.828 25 E HN 0.260 nan 8.360 nan 0.000 0.540 26 V N 0.772 120.688 119.914 0.003 0.000 3.120 26 V HA 0.219 4.339 4.120 0.001 0.000 0.303 26 V C -2.643 173.464 176.094 0.021 0.000 1.238 26 V CA -2.377 59.932 62.300 0.014 0.000 1.008 26 V CB 2.652 34.480 31.823 0.009 0.000 1.064 26 V HN -0.167 nan 8.190 nan 0.000 0.434 27 P HA 0.126 nan 4.420 nan 0.000 0.264 27 P C -1.114 176.227 177.300 0.068 0.000 1.183 27 P CA 0.359 63.485 63.100 0.042 0.000 0.763 27 P CB 0.282 32.023 31.700 0.068 0.000 0.807 28 V N 4.093 124.069 119.914 0.102 0.000 2.547 28 V HA 0.517 4.637 4.120 0.001 0.000 0.299 28 V C 0.139 176.314 176.094 0.135 0.000 1.040 28 V CA -0.539 61.823 62.300 0.102 0.000 0.913 28 V CB 1.762 33.639 31.823 0.090 0.000 0.992 28 V HN 0.539 nan 8.190 nan 0.000 0.449 29 M N 4.723 124.328 119.600 0.009 0.000 2.022 29 M HA 0.495 4.976 4.480 0.001 0.000 0.298 29 M C -1.595 174.626 176.300 -0.131 0.000 0.909 29 M CA -0.399 54.785 55.300 -0.194 0.000 0.914 29 M CB 1.303 33.788 32.600 -0.192 0.000 1.486 29 M HN 0.536 nan 8.290 nan 0.000 0.415 30 V N 3.153 123.042 119.914 -0.041 0.000 2.509 30 V HA 0.279 4.400 4.120 0.001 0.000 0.284 30 V C -0.248 175.839 176.094 -0.010 0.000 1.047 30 V CA -0.446 61.867 62.300 0.022 0.000 0.952 30 V CB 1.456 33.365 31.823 0.143 0.000 0.988 30 V HN 0.713 nan 8.190 nan 0.000 0.469 31 D N 3.478 123.841 120.400 -0.063 0.000 2.427 31 D HA 0.363 5.003 4.640 0.001 0.000 0.226 31 D C -0.740 175.573 176.300 0.021 0.000 1.076 31 D CA -0.383 53.616 54.000 -0.002 0.000 0.849 31 D CB 0.491 41.239 40.800 -0.087 0.000 1.052 31 D HN 0.250 nan 8.370 nan 0.000 0.515 32 F N 4.924 124.949 119.950 0.126 0.000 2.445 32 F HA 0.361 4.888 4.527 0.001 0.000 0.359 32 F C 0.290 176.254 175.800 0.272 0.000 1.101 32 F CA -0.365 57.746 58.000 0.185 0.000 1.177 32 F CB 0.424 39.492 39.000 0.113 0.000 1.110 32 F HN 0.310 nan 8.300 nan 0.000 0.522 33 W N 2.700 124.068 121.300 0.113 0.000 3.047 33 W HA 0.869 5.530 4.660 0.000 0.000 0.341 33 W C -2.088 174.453 176.519 0.035 0.000 1.225 33 W CA -2.449 54.933 57.345 0.061 0.000 1.150 33 W CB 1.335 30.803 29.460 0.014 0.000 1.470 33 W HN 0.638 nan 8.180 nan 0.000 0.578 34 A N 2.282 124.901 122.820 -0.334 0.000 2.374 34 A HA 0.680 5.001 4.320 0.001 0.000 0.305 34 A C -2.100 174.986 177.584 -0.831 0.000 1.053 34 A CA -1.468 50.215 52.037 -0.591 0.000 0.726 34 A CB 1.902 20.778 19.000 -0.206 0.000 1.229 34 A HN 0.300 nan 8.150 nan 0.000 0.431 35 P HA -0.104 nan 4.420 nan 0.000 0.219 35 P C 0.234 176.999 177.300 -0.891 0.000 1.146 35 P CA 1.378 63.753 63.100 -1.208 0.000 0.808 35 P CB 0.083 31.021 31.700 -1.270 0.000 0.779 36 W N -1.728 119.444 121.300 -0.214 0.000 3.086 36 W HA 0.326 4.986 4.660 0.001 0.000 0.436 36 W C 0.028 176.507 176.519 -0.065 0.000 0.939 36 W CA -0.755 56.527 57.345 -0.105 0.000 2.108 36 W CB 0.092 29.499 29.460 -0.090 0.000 1.093 36 W HN -0.104 nan 8.180 nan 0.000 0.783 37 C N 0.287 119.630 119.300 0.073 0.000 2.379 37 C HA 0.690 5.150 4.460 0.001 0.000 0.323 37 C C 1.842 176.892 174.990 0.099 0.000 1.262 37 C CA -0.036 59.033 59.018 0.085 0.000 1.581 37 C CB 0.240 28.015 27.740 0.058 0.000 2.221 37 C HN 0.603 nan 8.230 nan 0.000 0.497 38 G N 5.275 114.134 108.800 0.099 0.000 2.666 38 G HA2 -0.080 3.880 3.960 0.001 0.000 0.215 38 G HA3 -0.080 3.880 3.960 0.001 0.000 0.215 38 G C -0.752 174.205 174.900 0.095 0.000 1.294 38 G CA 1.372 46.528 45.100 0.094 0.000 0.811 38 G HN 0.650 nan 8.290 nan 0.000 0.594 39 P HA -0.110 nan 4.420 nan 0.000 0.218 39 P C 2.120 179.488 177.300 0.114 0.000 1.152 39 P CA 1.778 64.930 63.100 0.087 0.000 0.857 39 P CB -0.207 31.541 31.700 0.080 0.000 0.787 40 S N -1.337 114.453 115.700 0.151 0.000 2.488 40 S HA -0.157 4.313 4.470 0.001 0.000 0.246 40 S C 1.605 176.351 174.600 0.243 0.000 0.992 40 S CA 1.203 59.548 58.200 0.242 0.000 0.963 40 S CB -0.506 62.885 63.200 0.319 0.000 0.754 40 S HN 0.317 nan 8.310 nan 0.000 0.519 41 K N -0.226 120.273 120.400 0.164 0.000 2.334 41 K HA 0.245 4.566 4.320 0.001 0.000 0.195 41 K C 1.371 178.015 176.600 0.073 0.000 1.045 41 K CA 0.143 56.505 56.287 0.125 0.000 1.004 41 K CB 0.131 32.699 32.500 0.112 0.000 0.837 41 K HN 0.196 nan 8.250 nan 0.000 0.510 42 L N 0.655 121.919 121.223 0.069 0.000 2.209 42 L HA -0.041 4.299 4.340 0.001 0.000 0.207 42 L C 1.953 178.844 176.870 0.036 0.000 1.094 42 L CA 0.989 55.858 54.840 0.048 0.000 0.790 42 L CB -0.203 41.886 42.059 0.048 0.000 0.932 42 L HN 0.165 nan 8.230 nan 0.000 0.447 43 I N -3.184 117.410 120.570 0.040 0.000 2.584 43 I HA 0.056 4.226 4.170 0.001 0.000 0.255 43 I C 2.618 178.725 176.117 -0.017 0.000 1.145 43 I CA 0.936 62.248 61.300 0.021 0.000 1.462 43 I CB -0.900 37.120 38.000 0.033 0.000 1.102 43 I HN 0.012 nan 8.210 nan 0.000 0.433 44 A N 2.745 125.546 122.820 -0.033 0.000 1.909 44 A HA -0.191 4.130 4.320 0.001 0.000 0.221 44 A C 0.543 178.071 177.584 -0.093 0.000 1.223 44 A CA 2.753 54.721 52.037 -0.114 0.000 0.658 44 A CB -2.364 16.564 19.000 -0.120 0.000 0.831 44 A HN 0.483 nan 8.150 nan 0.000 0.462 45 P HA -0.026 nan 4.420 nan 0.000 0.220 45 P C 1.588 178.874 177.300 -0.024 0.000 1.152 45 P CA 1.264 64.343 63.100 -0.035 0.000 0.812 45 P CB -0.214 31.477 31.700 -0.015 0.000 0.792 46 V N 0.686 120.593 119.914 -0.012 0.000 2.407 46 V HA -0.199 3.922 4.120 0.001 0.000 0.248 46 V C 2.671 178.763 176.094 -0.004 0.000 1.055 46 V CA 1.410 63.712 62.300 0.003 0.000 1.049 46 V CB -1.000 30.833 31.823 0.015 0.000 0.662 46 V HN -0.026 nan 8.190 nan 0.000 0.455 47 I N 0.230 120.781 120.570 -0.032 0.000 2.142 47 I HA -0.202 3.969 4.170 0.001 0.000 0.240 47 I C 2.327 178.411 176.117 -0.055 0.000 1.078 47 I CA 1.691 62.958 61.300 -0.054 0.000 1.343 47 I CB -1.380 36.556 38.000 -0.106 0.000 1.046 47 I HN 0.327 nan 8.210 nan 0.000 0.405 48 D N 0.464 120.823 120.400 -0.068 0.000 2.149 48 D HA -0.217 4.423 4.640 0.001 0.000 0.198 48 D C 2.139 178.421 176.300 -0.029 0.000 0.990 48 D CA 1.126 55.089 54.000 -0.062 0.000 0.839 48 D CB -0.055 40.704 40.800 -0.068 0.000 0.948 48 D HN 0.289 nan 8.370 nan 0.000 0.460 49 E N 0.157 120.351 120.200 -0.011 0.000 2.106 49 E HA -0.041 4.309 4.350 0.001 0.000 0.192 49 E C 2.188 178.811 176.600 0.040 0.000 0.984 49 E CA 0.525 56.930 56.400 0.009 0.000 0.806 49 E CB -0.166 29.544 29.700 0.016 0.000 0.750 49 E HN 0.258 nan 8.360 nan 0.000 0.458 50 L N -0.496 120.764 121.223 0.061 0.000 2.109 50 L HA 0.002 4.343 4.340 0.001 0.000 0.207 50 L C 2.439 179.395 176.870 0.143 0.000 1.086 50 L CA 0.848 55.775 54.840 0.146 0.000 0.760 50 L CB -0.538 41.592 42.059 0.117 0.000 0.910 50 L HN 0.156 nan 8.230 nan 0.000 0.437 51 A N 0.439 123.284 122.820 0.042 0.000 1.948 51 A HA -0.244 4.076 4.320 0.001 0.000 0.220 51 A C 2.305 179.895 177.584 0.011 0.000 1.177 51 A CA 1.880 53.917 52.037 0.001 0.000 0.636 51 A CB -0.320 18.641 19.000 -0.064 0.000 0.815 51 A HN 0.351 nan 8.150 nan 0.000 0.449 52 K N -1.033 119.371 120.400 0.006 0.000 2.186 52 K HA -0.030 4.290 4.320 0.001 0.000 0.202 52 K C 2.057 178.644 176.600 -0.022 0.000 1.052 52 K CA 1.065 57.344 56.287 -0.012 0.000 0.965 52 K CB -0.015 32.473 32.500 -0.021 0.000 0.746 52 K HN 0.662 nan 8.250 nan 0.000 0.457 53 E N -0.003 120.192 120.200 -0.008 0.000 2.106 53 E HA -0.139 4.212 4.350 0.001 0.000 0.192 53 E C 0.146 176.590 176.600 -0.261 0.000 0.984 53 E CA 1.023 57.349 56.400 -0.124 0.000 0.806 53 E CB 0.218 29.860 29.700 -0.097 0.000 0.750 53 E HN 0.295 nan 8.360 nan 0.000 0.458 54 Y N 0.665 120.954 120.300 -0.019 0.000 2.774 54 Y HA 0.295 4.845 4.550 0.001 0.000 0.305 54 Y C -0.245 175.637 175.900 -0.029 0.000 1.067 54 Y CA -0.602 57.489 58.100 -0.016 0.000 1.304 54 Y CB 0.717 39.177 38.460 0.000 0.000 1.209 54 Y HN -0.163 nan 8.280 nan 0.000 0.543 55 S N 0.552 116.279 115.700 0.044 0.000 2.546 55 S HA 0.257 4.727 4.470 0.001 0.000 0.290 55 S C 1.472 176.078 174.600 0.010 0.000 1.290 55 S CA 0.909 59.113 58.200 0.007 0.000 1.069 55 S CB 0.554 63.741 63.200 -0.021 0.000 0.846 55 S HN 0.947 nan 8.310 nan 0.000 0.495 56 G N 3.351 112.149 108.800 -0.002 0.000 2.609 56 G HA2 -0.363 3.597 3.960 0.001 0.000 0.235 56 G HA3 -0.363 3.597 3.960 0.001 0.000 0.235 56 G C 1.111 176.024 174.900 0.022 0.000 1.177 56 G CA 0.729 45.828 45.100 -0.001 0.000 0.707 56 G HN 0.604 nan 8.290 nan 0.000 0.513 57 K N 0.515 120.951 120.400 0.060 0.000 2.057 57 K HA 0.112 4.432 4.320 0.001 0.000 0.207 57 K C 1.426 178.075 176.600 0.083 0.000 1.049 57 K CA 1.603 57.949 56.287 0.099 0.000 0.931 57 K CB -0.111 32.509 32.500 0.200 0.000 0.714 57 K HN 0.827 nan 8.250 nan 0.000 0.440 58 I N -3.792 116.822 120.570 0.073 0.000 2.769 58 I HA 0.479 4.649 4.170 0.001 0.000 0.298 58 I C -1.270 174.823 176.117 -0.041 0.000 1.128 58 I CA -1.290 60.025 61.300 0.025 0.000 1.031 58 I CB 2.335 40.351 38.000 0.028 0.000 1.235 58 I HN -0.265 nan 8.210 nan 0.000 0.423 59 A N 4.775 127.540 122.820 -0.092 0.000 2.274 59 A HA 0.777 5.097 4.320 0.001 0.000 0.309 59 A C -0.504 176.835 177.584 -0.408 0.000 1.226 59 A CA -0.565 51.316 52.037 -0.260 0.000 0.853 59 A CB 1.011 19.885 19.000 -0.210 0.000 1.146 59 A HN 0.578 nan 8.150 nan 0.000 0.518 60 V N 2.968 122.527 119.914 -0.591 0.000 2.513 60 V HA 0.533 4.654 4.120 0.001 0.000 0.299 60 V C -1.012 174.623 176.094 -0.765 0.000 1.035 60 V CA -0.314 61.693 62.300 -0.488 0.000 0.889 60 V CB 0.841 32.510 31.823 -0.257 0.000 0.988 60 V HN 0.811 nan 8.190 nan 0.000 0.440 61 Y N 1.976 122.238 120.300 -0.062 0.000 2.492 61 Y HA 0.512 5.062 4.550 0.001 0.000 0.346 61 Y C 0.067 175.903 175.900 -0.106 0.000 0.997 61 Y CA -1.046 57.024 58.100 -0.049 0.000 1.025 61 Y CB 2.235 40.700 38.460 0.008 0.000 1.263 61 Y HN 0.422 nan 8.280 nan 0.000 0.454 62 K N 3.129 123.551 120.400 0.036 0.000 2.234 62 K HA 0.468 4.788 4.320 0.001 0.000 0.277 62 K C -1.302 175.290 176.600 -0.013 0.000 1.038 62 K CA -0.543 55.675 56.287 -0.115 0.000 0.888 62 K CB 1.409 33.713 32.500 -0.328 0.000 1.091 62 K HN 0.507 nan 8.250 nan 0.000 0.467 63 L N 3.971 125.166 121.223 -0.047 0.000 2.294 63 L HA 0.297 4.637 4.340 0.001 0.000 0.283 63 L C -0.652 176.313 176.870 0.158 0.000 1.015 63 L CA -0.661 54.150 54.840 -0.048 0.000 0.831 63 L CB 0.840 42.689 42.059 -0.351 0.000 1.217 63 L HN 0.529 nan 8.230 nan 0.000 0.420 64 N N 2.251 121.096 118.700 0.242 0.000 2.470 64 N HA 0.055 4.795 4.740 0.001 0.000 0.268 64 N C 1.020 176.540 175.510 0.016 0.000 1.136 64 N CA 0.401 53.528 53.050 0.128 0.000 0.961 64 N CB 1.578 40.099 38.487 0.057 0.000 1.067 64 N HN 0.771 nan 8.380 nan 0.000 0.468 65 T N 0.292 114.849 114.554 0.005 0.000 2.915 65 T HA -0.091 4.260 4.350 0.001 0.000 0.269 65 T C 0.832 175.525 174.700 -0.011 0.000 1.071 65 T CA 0.940 63.065 62.100 0.040 0.000 1.132 65 T CB 0.068 68.980 68.868 0.072 0.000 0.878 65 T HN 0.404 nan 8.240 nan 0.000 0.479 66 D N 1.489 121.852 120.400 -0.062 0.000 2.123 66 D HA -0.053 4.588 4.640 0.001 0.000 0.200 66 D C 2.358 178.637 176.300 -0.036 0.000 0.976 66 D CA 0.919 54.889 54.000 -0.050 0.000 0.831 66 D CB -0.132 40.624 40.800 -0.073 0.000 0.974 66 D HN 0.479 nan 8.370 nan 0.000 0.469 67 E N 0.784 120.961 120.200 -0.040 0.000 2.107 67 E HA 0.011 4.361 4.350 0.001 0.000 0.191 67 E C 0.763 177.346 176.600 -0.029 0.000 0.982 67 E CA 0.495 56.879 56.400 -0.027 0.000 0.809 67 E CB 0.048 29.737 29.700 -0.018 0.000 0.756 67 E HN 0.111 nan 8.360 nan 0.000 0.459 68 A N 2.631 125.433 122.820 -0.030 0.000 2.938 68 A HA 0.325 4.645 4.320 0.001 0.000 0.344 68 A C -1.802 175.762 177.584 -0.035 0.000 1.142 68 A CA -1.219 50.791 52.037 -0.045 0.000 0.841 68 A CB 0.663 19.620 19.000 -0.070 0.000 1.083 68 A HN -0.092 nan 8.150 nan 0.000 0.479 69 P HA -0.083 nan 4.420 nan 0.000 0.220 69 P C 1.685 178.965 177.300 -0.032 0.000 1.152 69 P CA 1.664 64.753 63.100 -0.018 0.000 0.812 69 P CB 0.138 31.827 31.700 -0.018 0.000 0.792 70 G N 0.977 109.745 108.800 -0.053 0.000 2.440 70 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 70 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 70 G C 1.535 176.373 174.900 -0.104 0.000 1.154 70 G CA 0.595 45.650 45.100 -0.075 0.000 0.767 70 G HN 0.122 nan 8.290 nan 0.000 0.552 71 I N 1.877 122.367 120.570 -0.133 0.000 2.142 71 I HA -0.109 4.061 4.170 0.001 0.000 0.240 71 I C 3.316 179.461 176.117 0.046 0.000 1.078 71 I CA 1.183 62.377 61.300 -0.177 0.000 1.343 71 I CB -1.460 36.293 38.000 -0.412 0.000 1.046 71 I HN 0.267 nan 8.210 nan 0.000 0.405 72 A N 0.324 123.200 122.820 0.092 0.000 1.908 72 A HA -0.229 4.091 4.320 0.001 0.000 0.218 72 A C 2.429 180.036 177.584 0.038 0.000 1.181 72 A CA 2.601 54.714 52.037 0.126 0.000 0.627 72 A CB -1.170 17.898 19.000 0.114 0.000 0.818 72 A HN 0.442 nan 8.150 nan 0.000 0.445 73 T N -0.696 113.856 114.554 -0.003 0.000 2.821 73 T HA -0.155 4.195 4.350 0.001 0.000 0.267 73 T C 2.039 176.697 174.700 -0.070 0.000 1.046 73 T CA 1.492 63.572 62.100 -0.034 0.000 1.139 73 T CB -0.194 68.649 68.868 -0.042 0.000 0.871 73 T HN 0.616 nan 8.240 nan 0.000 0.454 74 Q N -0.479 119.250 119.800 -0.118 0.000 2.224 74 Q HA -0.067 4.274 4.340 0.001 0.000 0.203 74 Q C 0.628 176.372 176.000 -0.427 0.000 0.970 74 Q CA 1.218 56.846 55.803 -0.291 0.000 0.865 74 Q CB 0.069 28.556 28.738 -0.417 0.000 0.922 74 Q HN 0.651 nan 8.270 nan 0.000 0.445 75 Y N -0.686 119.594 120.300 -0.032 0.000 2.584 75 Y HA 0.198 4.748 4.550 0.001 0.000 0.254 75 Y C 0.120 175.978 175.900 -0.069 0.000 1.177 75 Y CA -0.397 57.697 58.100 -0.010 0.000 1.216 75 Y CB 0.377 38.865 38.460 0.047 0.000 1.172 75 Y HN 0.086 nan 8.280 nan 0.000 0.529 76 N N 1.449 120.162 118.700 0.021 0.000 2.714 76 N HA -0.197 4.544 4.740 0.001 0.000 0.252 76 N C -0.778 174.703 175.510 -0.049 0.000 1.014 76 N CA 0.228 53.269 53.050 -0.015 0.000 0.735 76 N CB -0.939 37.540 38.487 -0.014 0.000 0.924 76 N HN 0.184 nan 8.380 nan 0.000 0.540 77 I N 0.718 121.231 120.570 -0.096 0.000 2.668 77 I HA -0.057 4.114 4.170 0.001 0.000 0.285 77 I C 1.730 177.799 176.117 -0.079 0.000 1.168 77 I CA 0.705 61.899 61.300 -0.177 0.000 1.424 77 I CB 0.443 38.256 38.000 -0.311 0.000 1.377 77 I HN 0.346 nan 8.210 nan 0.000 0.560 78 R N 3.144 123.604 120.500 -0.066 0.000 2.081 78 R HA 0.124 4.464 4.340 0.001 0.000 0.158 78 R C 0.511 176.802 176.300 -0.014 0.000 1.886 78 R CA -0.163 55.920 56.100 -0.029 0.000 1.479 78 R CB -0.319 29.968 30.300 -0.022 0.000 1.254 78 R HN 0.589 nan 8.270 nan 0.000 0.475 79 S N 2.450 118.143 115.700 -0.011 0.000 2.533 79 S HA 0.250 4.720 4.470 0.001 0.000 0.282 79 S C 0.225 174.836 174.600 0.018 0.000 1.304 79 S CA -0.511 57.693 58.200 0.007 0.000 1.063 79 S CB -0.062 63.144 63.200 0.009 0.000 0.881 79 S HN 0.277 nan 8.310 nan 0.000 0.493 80 I N 2.969 123.564 120.570 0.043 0.000 2.569 80 I HA 0.700 4.870 4.170 0.001 0.000 0.296 80 I C -2.596 173.575 176.117 0.090 0.000 1.028 80 I CA -2.799 58.548 61.300 0.079 0.000 1.082 80 I CB 2.174 40.236 38.000 0.103 0.000 1.264 80 I HN 0.395 nan 8.210 nan 0.000 0.429 81 P HA 0.280 nan 4.420 nan 0.000 0.277 81 P C -0.712 176.658 177.300 0.116 0.000 1.240 81 P CA -0.045 63.148 63.100 0.155 0.000 0.798 81 P CB 1.314 33.114 31.700 0.166 0.000 0.979 82 T N 1.068 115.710 114.554 0.147 0.000 2.841 82 T HA 0.308 4.659 4.350 0.001 0.000 0.285 82 T C -0.359 174.444 174.700 0.171 0.000 0.991 82 T CA -0.410 61.737 62.100 0.078 0.000 0.966 82 T CB 1.024 69.842 68.868 -0.083 0.000 0.962 82 T HN 0.077 nan 8.240 nan 0.000 0.438 83 V N 4.824 124.790 119.914 0.086 0.000 2.407 83 V HA 0.477 4.597 4.120 0.001 0.000 0.278 83 V C -0.284 175.777 176.094 -0.055 0.000 1.037 83 V CA -0.697 61.612 62.300 0.015 0.000 0.900 83 V CB 1.161 32.932 31.823 -0.086 0.000 0.983 83 V HN 0.606 nan 8.190 nan 0.000 0.459 84 L N 5.134 126.341 121.223 -0.027 0.000 2.330 84 L HA 0.666 5.007 4.340 0.001 0.000 0.271 84 L C -0.854 175.832 176.870 -0.307 0.000 1.013 84 L CA -0.135 54.674 54.840 -0.052 0.000 0.816 84 L CB 1.737 43.949 42.059 0.254 0.000 1.287 84 L HN 0.474 nan 8.230 nan 0.000 0.435 85 F N 3.080 122.942 119.950 -0.147 0.000 2.493 85 F HA 0.505 5.033 4.527 0.001 0.000 0.329 85 F C -0.793 174.721 175.800 -0.477 0.000 1.126 85 F CA -0.290 57.587 58.000 -0.204 0.000 0.937 85 F CB 1.386 40.277 39.000 -0.181 0.000 1.146 85 F HN 0.163 nan 8.300 nan 0.000 0.442 86 F N 3.083 123.033 119.950 0.000 0.000 2.449 86 F HA 0.424 4.951 4.527 0.001 0.000 0.342 86 F C -0.194 175.524 175.800 -0.136 0.000 1.127 86 F CA -0.877 57.077 58.000 -0.077 0.000 0.975 86 F CB 1.850 40.795 39.000 -0.092 0.000 1.146 86 F HN 0.217 nan 8.300 nan 0.000 0.444 87 K N 4.076 124.454 120.400 -0.038 0.000 2.483 87 K HA 0.299 4.619 4.320 0.001 0.000 0.256 87 K C -0.560 176.054 176.600 0.023 0.000 0.961 87 K CA -0.480 55.773 56.287 -0.057 0.000 0.873 87 K CB 0.490 32.880 32.500 -0.184 0.000 1.107 87 K HN 0.714 nan 8.250 nan 0.000 0.432 88 N N 3.239 121.963 118.700 0.040 0.000 2.708 88 N HA -0.188 4.553 4.740 0.001 0.000 0.255 88 N C 0.490 176.048 175.510 0.081 0.000 1.046 88 N CA 1.269 54.346 53.050 0.045 0.000 0.715 88 N CB -1.470 37.039 38.487 0.036 0.000 0.895 88 N HN 1.110 nan 8.380 nan 0.000 0.545 89 G N -0.773 108.091 108.800 0.106 0.000 2.186 89 G HA2 -0.357 3.603 3.960 0.001 0.000 0.266 89 G HA3 -0.357 3.603 3.960 0.001 0.000 0.266 89 G C -0.098 174.989 174.900 0.312 0.000 0.982 89 G CA 1.110 46.303 45.100 0.156 0.000 0.670 89 G HN 0.658 nan 8.290 nan 0.000 0.533 90 E N -0.171 120.194 120.200 0.274 0.000 2.191 90 E HA 0.391 4.742 4.350 0.001 0.000 0.278 90 E C 0.381 177.025 176.600 0.073 0.000 0.972 90 E CA -0.930 55.590 56.400 0.199 0.000 0.804 90 E CB 1.130 30.882 29.700 0.087 0.000 1.110 90 E HN 0.185 nan 8.360 nan 0.000 0.394 91 R N 3.430 123.923 120.500 -0.012 0.000 2.291 91 R HA 0.033 4.374 4.340 0.001 0.000 0.333 91 R C 0.329 176.502 176.300 -0.211 0.000 1.082 91 R CA 0.109 55.989 56.100 -0.367 0.000 0.948 91 R CB 0.234 30.456 30.300 -0.131 0.000 1.009 91 R HN 0.433 nan 8.270 nan 0.000 0.460 92 K N 2.214 122.453 120.400 -0.269 0.000 2.190 92 K HA 0.087 4.408 4.320 0.001 0.000 0.202 92 K C 0.104 176.708 176.600 0.007 0.000 1.045 92 K CA 0.804 57.024 56.287 -0.111 0.000 0.976 92 K CB 0.481 32.841 32.500 -0.233 0.000 0.849 92 K HN 0.576 nan 8.250 nan 0.000 0.468 93 E N 0.205 120.431 120.200 0.044 0.000 2.292 93 E HA 0.281 4.632 4.350 0.001 0.000 0.272 93 E C -1.511 175.163 176.600 0.122 0.000 0.881 93 E CA -0.281 56.214 56.400 0.160 0.000 0.754 93 E CB 1.976 31.874 29.700 0.330 0.000 1.201 93 E HN -0.172 nan 8.360 nan 0.000 0.425 94 S N 3.834 119.583 115.700 0.082 0.000 2.640 94 S HA 0.491 4.962 4.470 0.001 0.000 0.320 94 S C -0.561 174.077 174.600 0.064 0.000 1.097 94 S CA -0.547 57.676 58.200 0.039 0.000 1.092 94 S CB 0.261 63.455 63.200 -0.010 0.000 0.988 94 S HN 0.363 nan 8.310 nan 0.000 0.470 95 I N 3.587 124.205 120.570 0.080 0.000 2.433 95 I HA 0.535 4.706 4.170 0.001 0.000 0.292 95 I C -0.618 175.529 176.117 0.051 0.000 1.001 95 I CA -0.733 60.615 61.300 0.080 0.000 1.119 95 I CB 1.443 39.521 38.000 0.131 0.000 1.289 95 I HN 0.420 nan 8.210 nan 0.000 0.438 96 I N 4.498 125.092 120.570 0.041 0.000 2.493 96 I HA 0.791 4.961 4.170 0.001 0.000 0.298 96 I C 0.718 176.861 176.117 0.043 0.000 0.998 96 I CA -0.190 61.130 61.300 0.033 0.000 1.137 96 I CB 1.728 39.740 38.000 0.019 0.000 1.310 96 I HN 0.879 nan 8.210 nan 0.000 0.445 97 G N 3.783 112.613 108.800 0.049 0.000 2.660 97 G HA2 0.024 3.985 3.960 0.001 0.000 0.247 97 G HA3 0.024 3.985 3.960 0.001 0.000 0.247 97 G C -0.402 174.533 174.900 0.058 0.000 1.328 97 G CA -0.320 44.811 45.100 0.052 0.000 0.884 97 G HN 1.039 nan 8.290 nan 0.000 0.531 98 A N 0.090 122.943 122.820 0.054 0.000 3.056 98 A HA 0.612 4.932 4.320 0.001 0.000 0.274 98 A C 0.821 178.434 177.584 0.047 0.000 1.661 98 A CA 0.534 52.604 52.037 0.054 0.000 1.363 98 A CB -0.803 18.228 19.000 0.052 0.000 1.139 98 A HN 2.031 nan 8.150 nan 0.000 0.598 99 V N 0.756 120.700 119.914 0.050 0.000 2.637 99 V HA 0.241 4.361 4.120 0.001 0.000 0.296 99 V C -2.105 174.017 176.094 0.047 0.000 1.046 99 V CA -1.664 60.666 62.300 0.050 0.000 1.066 99 V CB 0.037 31.896 31.823 0.061 0.000 0.968 99 V HN 0.579 nan 8.190 nan 0.000 0.483 100 P HA 0.200 nan 4.420 nan 0.000 0.272 100 P C 0.769 178.095 177.300 0.044 0.000 1.230 100 P CA -0.577 62.546 63.100 0.038 0.000 0.788 100 P CB 0.691 32.410 31.700 0.032 0.000 0.949 101 K N 1.307 121.733 120.400 0.042 0.000 2.144 101 K HA -0.236 4.085 4.320 0.001 0.000 0.209 101 K C 1.894 178.525 176.600 0.052 0.000 1.047 101 K CA 2.368 58.685 56.287 0.050 0.000 0.927 101 K CB -0.503 32.026 32.500 0.048 0.000 0.716 101 K HN 0.557 nan 8.250 nan 0.000 0.454 102 S N -0.734 114.991 115.700 0.042 0.000 2.370 102 S HA -0.160 4.311 4.470 0.001 0.000 0.226 102 S C 1.939 176.555 174.600 0.027 0.000 1.033 102 S CA 1.797 60.017 58.200 0.034 0.000 1.011 102 S CB -0.806 62.409 63.200 0.025 0.000 0.852 102 S HN 0.344 nan 8.310 nan 0.000 0.457 103 T N 2.469 117.043 114.554 0.033 0.000 2.857 103 T HA 0.159 4.509 4.350 0.001 0.000 0.266 103 T C 1.613 176.343 174.700 0.049 0.000 1.048 103 T CA 0.946 63.065 62.100 0.032 0.000 1.139 103 T CB -0.400 68.493 68.868 0.043 0.000 0.874 103 T HN 0.158 nan 8.240 nan 0.000 0.455 104 L N 1.222 122.494 121.223 0.081 0.000 2.093 104 L HA -0.013 4.328 4.340 0.001 0.000 0.208 104 L C 2.784 179.689 176.870 0.057 0.000 1.085 104 L CA 1.573 56.496 54.840 0.139 0.000 0.755 104 L CB -1.499 40.641 42.059 0.136 0.000 0.904 104 L HN 0.229 nan 8.230 nan 0.000 0.435 105 T N -0.760 113.807 114.554 0.021 0.000 2.652 105 T HA -0.204 4.147 4.350 0.001 0.000 0.267 105 T C 1.457 176.112 174.700 -0.074 0.000 1.039 105 T CA 1.755 63.845 62.100 -0.016 0.000 1.153 105 T CB -0.314 68.589 68.868 0.058 0.000 0.863 105 T HN 0.286 nan 8.240 nan 0.000 0.428 106 D N 0.704 121.068 120.400 -0.060 0.000 2.190 106 D HA -0.058 4.583 4.640 0.001 0.000 0.200 106 D C 2.326 178.503 176.300 -0.205 0.000 0.992 106 D CA 0.950 54.889 54.000 -0.102 0.000 0.854 106 D CB -0.200 40.556 40.800 -0.072 0.000 0.936 106 D HN 0.253 nan 8.370 nan 0.000 0.462 107 S N -0.537 115.019 115.700 -0.241 0.000 2.395 107 S HA 0.021 4.491 4.470 0.001 0.000 0.225 107 S C 2.013 176.250 174.600 -0.605 0.000 1.027 107 S CA 0.207 58.122 58.200 -0.476 0.000 0.965 107 S CB 0.025 62.923 63.200 -0.503 0.000 0.812 107 S HN 0.253 nan 8.310 nan 0.000 0.482 108 I N 1.323 121.661 120.570 -0.387 0.000 2.286 108 I HA -0.157 4.014 4.170 0.001 0.000 0.248 108 I C 2.413 178.374 176.117 -0.260 0.000 1.115 108 I CA 1.159 62.269 61.300 -0.316 0.000 1.392 108 I CB -0.172 37.545 38.000 -0.472 0.000 1.065 108 I HN 0.178 nan 8.210 nan 0.000 0.418 109 E N 0.623 120.680 120.200 -0.239 0.000 2.208 109 E HA -0.185 4.166 4.350 0.001 0.000 0.193 109 E C 1.950 178.411 176.600 -0.232 0.000 0.988 109 E CA 0.738 57.043 56.400 -0.158 0.000 0.828 109 E CB -0.020 29.624 29.700 -0.093 0.000 0.763 109 E HN 0.201 nan 8.360 nan 0.000 0.478 110 K N -0.379 119.763 120.400 -0.430 0.000 2.515 110 K HA -0.069 4.252 4.320 0.001 0.000 0.196 110 K C -0.568 175.636 176.600 -0.660 0.000 1.038 110 K CA 0.521 56.461 56.287 -0.579 0.000 0.967 110 K CB 0.185 32.221 32.500 -0.773 0.000 0.780 110 K HN 0.105 nan 8.250 nan 0.000 0.483 111 Y N 0.545 120.754 120.300 -0.151 0.000 2.749 111 Y HA 0.410 4.960 4.550 0.001 0.000 0.343 111 Y C -0.464 175.394 175.900 -0.069 0.000 1.015 111 Y CA -0.760 57.275 58.100 -0.109 0.000 1.270 111 Y CB 0.668 39.050 38.460 -0.130 0.000 1.097 111 Y HN -0.197 nan 8.280 nan 0.000 0.571 112 L N 0.000 121.261 121.223 0.064 0.000 2.949 112 L HA 0.000 4.340 4.340 0.001 0.000 0.249 112 L CA 0.000 54.868 54.840 0.046 0.000 0.813 112 L CB 0.000 42.074 42.059 0.025 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502