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 3lrq_1_C DATA FIRST_RESID 2 DATA SEQUENCE DEQSVESIAE VFRCFICXEK LRDARLCPHC SKLCCFSCIR RWLTEQRAQC DATA SEQUENCE PHCRAPLQLR ELVNCRWAEE VTQQLDTLQL C 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.302 176.300 0.003 0.000 2.045 2 D CA 0.000 54.001 54.000 0.001 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 E N 1.634 121.837 120.200 0.005 0.000 2.389 3 E HA -0.084 4.267 4.350 0.001 0.000 0.199 3 E C 1.385 177.993 176.600 0.012 0.000 0.978 3 E CA 0.142 56.546 56.400 0.008 0.000 0.912 3 E CB -0.005 29.699 29.700 0.007 0.000 0.907 3 E HN 0.597 nan 8.360 nan 0.000 0.494 4 Q N 1.611 121.418 119.800 0.012 0.000 2.297 4 Q HA -0.060 4.281 4.340 0.001 0.000 0.208 4 Q C 1.330 177.341 176.000 0.017 0.000 0.981 4 Q CA 1.596 57.407 55.803 0.014 0.000 0.876 4 Q CB -0.172 28.573 28.738 0.012 0.000 0.921 4 Q HN 0.112 nan 8.270 nan 0.000 0.446 5 S N 0.138 115.847 115.700 0.015 0.000 2.456 5 S HA 0.056 4.527 4.470 0.001 0.000 0.224 5 S C 1.973 176.587 174.600 0.023 0.000 1.035 5 S CA 0.416 58.627 58.200 0.018 0.000 0.940 5 S CB 0.290 63.497 63.200 0.012 0.000 0.799 5 S HN 0.176 nan 8.310 nan 0.000 0.508 6 V N 2.157 122.081 119.914 0.018 0.000 2.358 6 V HA -0.120 4.001 4.120 0.001 0.000 0.246 6 V C 2.613 178.727 176.094 0.033 0.000 1.047 6 V CA 1.927 64.238 62.300 0.018 0.000 1.035 6 V CB -0.467 31.360 31.823 0.007 0.000 0.658 6 V HN 0.402 nan 8.190 nan 0.000 0.452 7 E N 0.770 120.989 120.200 0.032 0.000 2.077 7 E HA -0.187 4.163 4.350 0.001 0.000 0.193 7 E C 2.250 178.883 176.600 0.055 0.000 0.989 7 E CA 1.999 58.423 56.400 0.041 0.000 0.800 7 E CB -0.477 29.241 29.700 0.031 0.000 0.746 7 E HN 0.551 nan 8.360 nan 0.000 0.452 8 S N 0.115 115.845 115.700 0.050 0.000 2.387 8 S HA -0.149 4.322 4.470 0.001 0.000 0.230 8 S C 1.998 176.652 174.600 0.091 0.000 1.035 8 S CA 1.407 59.641 58.200 0.056 0.000 1.014 8 S CB -0.351 62.874 63.200 0.042 0.000 0.836 8 S HN 0.325 nan 8.310 nan 0.000 0.466 9 I N 1.426 122.062 120.570 0.110 0.000 2.286 9 I HA -0.117 4.054 4.170 0.001 0.000 0.245 9 I C 2.734 179.030 176.117 0.300 0.000 1.104 9 I CA 1.014 62.432 61.300 0.197 0.000 1.397 9 I CB -0.570 37.502 38.000 0.120 0.000 1.072 9 I HN 0.274 nan 8.210 nan 0.000 0.417 10 A N 0.571 123.495 122.820 0.173 0.000 1.972 10 A HA -0.243 4.078 4.320 0.001 0.000 0.219 10 A C 2.176 179.870 177.584 0.185 0.000 1.169 10 A CA 1.845 53.986 52.037 0.173 0.000 0.635 10 A CB -0.466 18.585 19.000 0.085 0.000 0.810 10 A HN 0.403 nan 8.150 nan 0.000 0.446 11 E N 0.251 120.530 120.200 0.131 0.000 2.077 11 E HA -0.130 4.221 4.350 0.001 0.000 0.193 11 E C 1.717 178.360 176.600 0.071 0.000 0.989 11 E CA 1.712 58.163 56.400 0.085 0.000 0.800 11 E CB -0.529 29.205 29.700 0.057 0.000 0.746 11 E HN 0.244 nan 8.360 nan 0.000 0.452 12 V N -0.044 119.921 119.914 0.084 0.000 2.594 12 V HA -0.174 3.947 4.120 0.001 0.000 0.253 12 V C 1.306 177.262 176.094 -0.230 0.000 1.069 12 V CA 1.567 63.821 62.300 -0.076 0.000 1.082 12 V CB -0.551 31.213 31.823 -0.097 0.000 0.680 12 V HN 0.249 nan 8.190 nan 0.000 0.469 13 F N -0.524 119.456 119.950 0.049 0.000 2.684 13 F HA 0.359 4.887 4.527 0.001 0.000 0.298 13 F C 1.155 176.967 175.800 0.019 0.000 1.120 13 F CA -0.277 57.752 58.000 0.049 0.000 1.332 13 F CB 0.106 39.147 39.000 0.068 0.000 0.986 13 F HN -0.090 nan 8.300 nan 0.000 0.524 14 R N -0.037 120.528 120.500 0.108 0.000 2.428 14 R HA 0.309 4.650 4.340 0.001 0.000 0.294 14 R C -0.409 175.886 176.300 -0.009 0.000 1.000 14 R CA -0.678 55.453 56.100 0.051 0.000 0.960 14 R CB 1.392 31.720 30.300 0.047 0.000 1.076 14 R HN 0.197 nan 8.270 nan 0.000 0.475 15 C N 5.305 124.566 119.300 -0.065 0.000 2.596 15 C HA 0.028 4.489 4.460 0.001 0.000 0.414 15 C C 1.826 176.710 174.990 -0.177 0.000 1.396 15 C CA -0.508 58.387 59.018 -0.205 0.000 1.698 15 C CB -1.063 26.545 27.740 -0.220 0.000 2.572 15 C HN 0.896 nan 8.230 nan 0.000 0.604 16 F N 4.118 124.009 119.950 -0.099 0.000 2.661 16 F HA 0.176 4.703 4.527 0.001 0.000 0.298 16 F C 1.320 177.047 175.800 -0.121 0.000 1.137 16 F CA 0.421 58.352 58.000 -0.114 0.000 1.454 16 F CB -0.888 38.017 39.000 -0.158 0.000 1.103 16 F HN 0.501 nan 8.300 nan 0.000 0.577 17 I N 0.544 120.939 120.570 -0.292 0.000 2.522 17 I HA -0.040 4.131 4.170 0.001 0.000 0.240 17 I C 1.767 177.848 176.117 -0.060 0.000 1.078 17 I CA 0.491 61.688 61.300 -0.171 0.000 1.422 17 I CB -0.273 37.560 38.000 -0.278 0.000 1.188 17 I HN 0.390 nan 8.210 nan 0.000 0.442 21 K N 0.898 121.308 120.400 0.016 0.000 2.414 21 K HA 0.183 4.504 4.320 0.001 0.000 0.272 21 K C 0.135 176.745 176.600 0.015 0.000 0.993 21 K CA -0.001 56.303 56.287 0.029 0.000 0.964 21 K CB 0.303 32.819 32.500 0.027 0.000 0.925 21 K HN 0.261 nan 8.250 nan 0.000 0.487 22 L N 3.200 124.441 121.223 0.031 0.000 2.455 22 L HA 0.115 4.455 4.340 0.001 0.000 0.272 22 L C 0.474 177.344 176.870 0.000 0.000 1.174 22 L CA 0.191 55.033 54.840 0.004 0.000 0.869 22 L CB 0.340 42.411 42.059 0.020 0.000 1.130 22 L HN 0.501 nan 8.230 nan 0.000 0.474 23 R N 3.560 124.054 120.500 -0.010 0.000 2.388 23 R HA 0.187 4.528 4.340 0.001 0.000 0.314 23 R C -0.705 175.603 176.300 0.014 0.000 0.959 23 R CA -0.389 55.712 56.100 0.002 0.000 0.851 23 R CB 0.614 30.916 30.300 0.004 0.000 1.168 23 R HN 0.620 nan 8.270 nan 0.000 0.472 24 D N 2.993 123.398 120.400 0.009 0.000 2.737 24 D HA -0.160 4.481 4.640 0.001 0.000 0.243 24 D C -0.867 175.416 176.300 -0.027 0.000 1.109 24 D CA 1.061 55.074 54.000 0.021 0.000 0.702 24 D CB -0.804 40.070 40.800 0.123 0.000 1.068 24 D HN 0.766 nan 8.370 nan 0.000 0.432 25 A N 1.591 124.359 122.820 -0.086 0.000 2.567 25 A HA 0.328 4.649 4.320 0.001 0.000 0.240 25 A C 0.803 178.262 177.584 -0.208 0.000 1.053 25 A CA 0.477 52.430 52.037 -0.139 0.000 0.755 25 A CB 0.481 19.384 19.000 -0.162 0.000 0.978 25 A HN 0.288 nan 8.150 nan 0.000 0.507 26 R N 0.636 121.022 120.500 -0.191 0.000 2.854 26 R HA 0.707 5.048 4.340 0.001 0.000 0.271 26 R C -1.122 175.090 176.300 -0.147 0.000 0.996 26 R CA -0.812 55.157 56.100 -0.218 0.000 0.961 26 R CB 1.607 31.773 30.300 -0.222 0.000 1.182 26 R HN 0.758 nan 8.270 nan 0.000 0.479 27 L N 0.179 121.326 121.223 -0.127 0.000 2.386 27 L HA 0.460 4.801 4.340 0.001 0.000 0.271 27 L C -0.735 176.114 176.870 -0.035 0.000 0.993 27 L CA -0.743 54.060 54.840 -0.063 0.000 0.819 27 L CB 1.977 43.980 42.059 -0.094 0.000 1.294 27 L HN 0.738 nan 8.230 nan 0.000 0.414 28 C N 6.872 126.183 119.300 0.017 0.000 2.566 28 C HA 0.410 4.870 4.460 0.001 0.000 0.393 28 C C -0.985 173.939 174.990 -0.111 0.000 1.309 28 C CA -1.382 57.625 59.018 -0.018 0.000 1.801 28 C CB 0.376 28.138 27.740 0.036 0.000 2.493 28 C HN 0.760 nan 8.230 nan 0.000 0.575 29 P HA -0.103 nan 4.420 nan 0.000 0.225 29 P C 0.871 177.990 177.300 -0.301 0.000 1.148 29 P CA 1.612 64.525 63.100 -0.312 0.000 0.779 29 P CB -0.117 31.324 31.700 -0.432 0.000 0.780 30 H N -0.948 118.125 119.070 0.006 0.000 2.486 30 H HA 0.111 4.668 4.556 0.001 0.000 0.287 30 H C 1.879 177.206 175.328 -0.001 0.000 1.010 30 H CA 1.435 57.484 56.048 0.001 0.000 1.324 30 H CB -0.327 29.435 29.762 -0.001 0.000 1.446 30 H HN 0.331 nan 8.280 nan 0.000 0.537 31 C N 0.123 119.478 119.300 0.091 0.000 3.642 31 C HA 0.396 4.856 4.460 0.001 0.000 0.305 31 C C 1.690 176.678 174.990 -0.004 0.000 1.492 31 C CA 0.326 59.380 59.018 0.061 0.000 1.809 31 C CB 0.155 27.970 27.740 0.125 0.000 2.639 31 C HN 0.581 nan 8.230 nan 0.000 0.672 32 S N -0.187 115.500 115.700 -0.020 0.000 2.929 32 S HA -0.224 4.246 4.470 0.001 0.000 0.271 32 S C -0.033 174.535 174.600 -0.054 0.000 1.295 32 S CA 1.240 59.423 58.200 -0.028 0.000 1.277 32 S CB -2.236 60.958 63.200 -0.010 0.000 1.557 32 S HN 0.816 nan 8.310 nan 0.000 0.666 33 K N 1.407 121.736 120.400 -0.119 0.000 2.414 33 K HA 0.387 4.708 4.320 0.001 0.000 0.272 33 K C 0.444 177.142 176.600 0.164 0.000 0.993 33 K CA 0.134 56.344 56.287 -0.128 0.000 0.964 33 K CB 0.268 32.432 32.500 -0.560 0.000 0.925 33 K HN 0.544 nan 8.250 nan 0.000 0.487 34 L N 1.563 122.896 121.223 0.184 0.000 2.322 34 L HA 0.412 4.753 4.340 0.001 0.000 0.279 34 L C 0.038 176.837 176.870 -0.117 0.000 1.036 34 L CA -0.790 54.084 54.840 0.058 0.000 0.807 34 L CB 1.642 43.641 42.059 -0.100 0.000 1.226 34 L HN 0.560 nan 8.230 nan 0.000 0.433 35 C N 1.850 120.969 119.300 -0.302 0.000 2.888 35 C HA 0.558 5.019 4.460 0.001 0.000 0.308 35 C C 0.181 175.008 174.990 -0.271 0.000 1.213 35 C CA -0.888 57.762 59.018 -0.613 0.000 1.461 35 C CB 0.999 28.228 27.740 -0.852 0.000 1.934 35 C HN 0.975 nan 8.230 nan 0.000 0.474 36 C N 3.920 123.090 119.300 -0.216 0.000 2.665 36 C HA 0.104 4.565 4.460 0.001 0.000 0.416 36 C C 1.738 176.754 174.990 0.044 0.000 1.305 36 C CA -0.156 58.821 59.018 -0.068 0.000 1.903 36 C CB -0.516 27.193 27.740 -0.053 0.000 2.704 36 C HN 0.929 nan 8.230 nan 0.000 0.629 37 F N 2.325 122.220 119.950 -0.092 0.000 2.095 37 F HA -0.151 4.377 4.527 0.001 0.000 0.298 37 F C 2.373 178.149 175.800 -0.040 0.000 1.104 37 F CA 2.208 60.171 58.000 -0.063 0.000 1.232 37 F CB -1.036 37.934 39.000 -0.050 0.000 0.987 37 F HN 0.642 nan 8.300 nan 0.000 0.475 38 S N -0.399 115.317 115.700 0.026 0.000 2.368 38 S HA -0.210 4.261 4.470 0.001 0.000 0.225 38 S C 2.349 176.940 174.600 -0.015 0.000 1.030 38 S CA 1.389 59.535 58.200 -0.090 0.000 0.999 38 S CB -0.897 62.260 63.200 -0.071 0.000 0.844 38 S HN 0.517 nan 8.310 nan 0.000 0.459 39 C N 0.979 120.284 119.300 0.008 0.000 2.436 39 C HA -0.013 4.447 4.460 0.001 0.000 0.277 39 C C 2.457 177.503 174.990 0.094 0.000 1.241 39 C CA 0.238 59.272 59.018 0.027 0.000 1.721 39 C CB -1.255 26.449 27.740 -0.059 0.000 2.043 39 C HN 0.551 nan 8.230 nan 0.000 0.472 40 I N 0.963 121.572 120.570 0.065 0.000 2.286 40 I HA -0.115 4.056 4.170 0.001 0.000 0.248 40 I C 2.599 178.842 176.117 0.210 0.000 1.115 40 I CA 1.428 62.812 61.300 0.140 0.000 1.392 40 I CB -0.756 37.310 38.000 0.110 0.000 1.065 40 I HN 0.153 nan 8.210 nan 0.000 0.418 41 R N 0.951 121.539 120.500 0.146 0.000 2.088 41 R HA -0.212 4.129 4.340 0.001 0.000 0.232 41 R C 2.515 178.867 176.300 0.086 0.000 1.136 41 R CA 2.205 58.351 56.100 0.076 0.000 0.926 41 R CB -0.954 29.276 30.300 -0.117 0.000 0.837 41 R HN 0.402 nan 8.270 nan 0.000 0.429 42 R N -0.436 120.105 120.500 0.068 0.000 2.117 42 R HA -0.185 4.156 4.340 0.001 0.000 0.243 42 R C 2.275 178.645 176.300 0.118 0.000 1.143 42 R CA 1.850 57.989 56.100 0.066 0.000 0.968 42 R CB -0.601 29.733 30.300 0.056 0.000 0.863 42 R HN 0.464 nan 8.270 nan 0.000 0.444 43 W N 1.059 122.370 121.300 0.018 0.000 2.409 43 W HA -0.138 4.523 4.660 0.001 0.000 0.299 43 W C 1.355 177.900 176.519 0.044 0.000 1.203 43 W CA 1.033 58.401 57.345 0.038 0.000 1.298 43 W CB -0.180 29.318 29.460 0.064 0.000 1.127 43 W HN 0.160 nan 8.180 nan 0.000 0.528 44 L N -0.010 121.398 121.223 0.308 0.000 2.275 44 L HA -0.139 4.202 4.340 0.001 0.000 0.215 44 L C 2.179 179.082 176.870 0.056 0.000 1.119 44 L CA 1.301 56.260 54.840 0.198 0.000 0.790 44 L CB -0.950 41.226 42.059 0.195 0.000 0.919 44 L HN -0.196 nan 8.230 nan 0.000 0.443 45 T N -1.456 113.116 114.554 0.029 0.000 3.040 45 T HA 0.072 4.423 4.350 0.001 0.000 0.250 45 T C 1.021 175.687 174.700 -0.057 0.000 1.058 45 T CA 0.491 62.586 62.100 -0.008 0.000 0.988 45 T CB 0.247 69.116 68.868 0.003 0.000 0.993 45 T HN 0.322 nan 8.240 nan 0.000 0.519 46 E N -0.650 119.481 120.200 -0.115 0.000 2.862 46 E HA 0.218 4.568 4.350 0.001 0.000 0.204 46 E C 0.496 176.925 176.600 -0.286 0.000 0.966 46 E CA 0.032 56.338 56.400 -0.158 0.000 1.257 46 E CB 0.889 30.513 29.700 -0.125 0.000 1.053 46 E HN 0.071 nan 8.360 nan 0.000 0.487 47 Q N 0.002 119.569 119.800 -0.388 0.000 1.683 47 Q HA 0.396 4.737 4.340 0.001 0.000 0.160 47 Q C -0.816 174.951 176.000 -0.390 0.000 0.438 47 Q CA 0.218 55.641 55.803 -0.633 0.000 0.652 47 Q CB 1.171 28.964 28.738 -1.575 0.000 1.121 47 Q HN -0.098 nan 8.270 nan 0.000 0.179 48 R N -0.548 119.743 120.500 -0.348 0.000 2.771 48 R HA 0.766 5.107 4.340 0.001 0.000 0.274 48 R C -1.250 175.115 176.300 0.108 0.000 0.987 48 R CA -0.392 55.685 56.100 -0.039 0.000 0.908 48 R CB 1.821 32.159 30.300 0.063 0.000 1.213 48 R HN 0.379 nan 8.270 nan 0.000 0.468 49 A N 2.418 125.296 122.820 0.097 0.000 3.029 49 A HA 0.055 4.376 4.320 0.001 0.000 0.251 49 A C 0.055 177.732 177.584 0.155 0.000 1.749 49 A CA 0.246 52.358 52.037 0.126 0.000 1.386 49 A CB -0.537 18.509 19.000 0.077 0.000 1.043 49 A HN 0.628 nan 8.150 nan 0.000 0.638 50 Q N -0.869 119.075 119.800 0.240 0.000 2.534 50 Q HA 0.396 4.737 4.340 0.001 0.000 0.290 50 Q C -1.090 175.048 176.000 0.229 0.000 0.991 50 Q CA -0.822 55.100 55.803 0.199 0.000 0.783 50 Q CB 0.844 29.674 28.738 0.152 0.000 1.470 50 Q HN 0.378 nan 8.270 nan 0.000 0.406 51 C N 3.231 122.609 119.300 0.130 0.000 2.627 51 C HA 0.321 4.782 4.460 0.001 0.000 0.404 51 C C -1.172 173.792 174.990 -0.045 0.000 1.340 51 C CA -1.160 57.890 59.018 0.053 0.000 1.758 51 C CB 0.043 27.811 27.740 0.046 0.000 2.501 51 C HN 0.639 nan 8.230 nan 0.000 0.588 52 P HA -0.075 nan 4.420 nan 0.000 0.244 52 P C 0.664 177.838 177.300 -0.211 0.000 1.211 52 P CA 1.372 64.291 63.100 -0.301 0.000 0.760 52 P CB -0.322 30.745 31.700 -1.055 0.000 0.961 53 H N -1.818 117.012 119.070 -0.401 0.000 2.381 53 H HA 0.102 4.659 4.556 0.001 0.000 0.252 53 H C 1.410 176.588 175.328 -0.249 0.000 0.920 53 H CA 0.304 56.110 56.048 -0.403 0.000 1.100 53 H CB 0.038 29.358 29.762 -0.737 0.000 1.435 53 H HN 0.003 nan 8.280 nan 0.000 0.454 54 C N 1.774 120.912 119.300 -0.270 0.000 2.468 54 C HA 0.210 4.671 4.460 0.001 0.000 0.277 54 C C 1.842 176.730 174.990 -0.169 0.000 1.400 54 C CA 0.875 59.764 59.018 -0.215 0.000 1.770 54 C CB -1.374 26.355 27.740 -0.018 0.000 1.905 54 C HN 0.787 nan 8.230 nan 0.000 0.519 55 R N -1.158 119.272 120.500 -0.117 0.000 4.010 55 R HA -0.231 4.110 4.340 0.001 0.000 0.409 55 R C 0.518 176.794 176.300 -0.039 0.000 1.120 55 R CA 0.621 56.691 56.100 -0.051 0.000 1.244 55 R CB -2.224 28.037 30.300 -0.064 0.000 1.799 55 R HN 0.631 nan 8.270 nan 0.000 0.559 56 A N 1.808 124.589 122.820 -0.065 0.000 2.483 56 A HA 0.374 4.695 4.320 0.001 0.000 0.238 56 A C -2.010 175.527 177.584 -0.079 0.000 1.070 56 A CA -0.753 51.207 52.037 -0.128 0.000 0.770 56 A CB 0.037 18.888 19.000 -0.249 0.000 1.008 56 A HN -0.092 nan 8.150 nan 0.000 0.497 57 P HA 0.323 nan 4.420 nan 0.000 0.271 57 P C -0.829 176.501 177.300 0.051 0.000 1.220 57 P CA 0.281 63.367 63.100 -0.022 0.000 0.768 57 P CB 0.472 32.147 31.700 -0.042 0.000 0.848 58 L N 3.224 124.520 121.223 0.122 0.000 2.436 58 L HA 0.376 4.717 4.340 0.001 0.000 0.268 58 L C -0.608 176.351 176.870 0.148 0.000 0.974 58 L CA -0.493 54.456 54.840 0.181 0.000 0.826 58 L CB 1.906 44.087 42.059 0.204 0.000 1.291 58 L HN 0.319 nan 8.230 nan 0.000 0.406 59 Q N 2.453 122.335 119.800 0.136 0.000 2.301 59 Q HA 0.237 4.577 4.340 0.001 0.000 0.267 59 Q C 0.307 176.371 176.000 0.106 0.000 1.035 59 Q CA -0.870 54.999 55.803 0.109 0.000 0.856 59 Q CB 2.892 31.682 28.738 0.086 0.000 1.337 59 Q HN 0.570 nan 8.270 nan 0.000 0.450 60 L N 2.008 123.298 121.223 0.111 0.000 2.079 60 L HA -0.189 4.152 4.340 0.001 0.000 0.210 60 L C 1.925 178.850 176.870 0.091 0.000 1.081 60 L CA 1.976 56.894 54.840 0.131 0.000 0.752 60 L CB -0.257 41.894 42.059 0.153 0.000 0.896 60 L HN 0.586 nan 8.230 nan 0.000 0.433 61 R N -0.825 119.716 120.500 0.068 0.000 2.237 61 R HA -0.122 4.219 4.340 0.001 0.000 0.219 61 R C 1.813 178.119 176.300 0.010 0.000 1.080 61 R CA 0.939 57.061 56.100 0.037 0.000 0.995 61 R CB -0.271 30.050 30.300 0.036 0.000 0.875 61 R HN 0.509 nan 8.270 nan 0.000 0.462 62 E N 0.605 120.817 120.200 0.020 0.000 2.435 62 E HA 0.032 4.383 4.350 0.001 0.000 0.195 62 E C -0.046 176.521 176.600 -0.055 0.000 1.029 62 E CA -0.003 56.391 56.400 -0.010 0.000 0.865 62 E CB 0.212 29.927 29.700 0.025 0.000 0.833 62 E HN 0.244 nan 8.360 nan 0.000 0.510 63 L N 1.750 122.945 121.223 -0.047 0.000 2.416 63 L HA 0.079 4.420 4.340 0.001 0.000 0.272 63 L C -0.061 176.727 176.870 -0.136 0.000 1.161 63 L CA -0.381 54.405 54.840 -0.090 0.000 0.845 63 L CB 0.879 42.876 42.059 -0.103 0.000 1.119 63 L HN -0.180 nan 8.230 nan 0.000 0.464 64 V N 2.909 122.740 119.914 -0.139 0.000 2.465 64 V HA 0.120 4.241 4.120 0.001 0.000 0.279 64 V C 0.413 176.386 176.094 -0.202 0.000 1.045 64 V CA -0.684 61.531 62.300 -0.142 0.000 0.938 64 V CB 1.397 33.158 31.823 -0.104 0.000 0.986 64 V HN 0.680 nan 8.190 nan 0.000 0.467 65 N N 3.538 122.110 118.700 -0.214 0.000 2.405 65 N HA 0.027 4.768 4.740 0.001 0.000 0.260 65 N C -0.416 174.922 175.510 -0.286 0.000 1.152 65 N CA -0.117 52.775 53.050 -0.263 0.000 0.948 65 N CB 0.818 39.166 38.487 -0.232 0.000 1.111 65 N HN 0.781 nan 8.380 nan 0.000 0.485 66 C N 6.187 125.256 119.300 -0.386 0.000 2.383 66 C HA 0.329 4.789 4.460 0.001 0.000 0.350 66 C C 1.694 176.309 174.990 -0.625 0.000 1.173 66 C CA -0.612 58.010 59.018 -0.662 0.000 1.645 66 C CB -1.168 26.102 27.740 -0.784 0.000 2.221 66 C HN 0.748 nan 8.230 nan 0.000 0.528 67 R N 3.683 123.860 120.500 -0.538 0.000 2.161 67 R HA 0.015 4.356 4.340 0.001 0.000 0.213 67 R C 1.558 177.770 176.300 -0.146 0.000 1.055 67 R CA 1.279 57.229 56.100 -0.251 0.000 0.996 67 R CB 0.015 30.264 30.300 -0.085 0.000 0.901 67 R HN 0.944 nan 8.270 nan 0.000 0.456 68 W N -0.537 120.777 121.300 0.023 0.000 3.197 68 W HA 0.380 5.041 4.660 0.001 0.000 0.274 68 W C 1.306 177.852 176.519 0.044 0.000 1.297 68 W CA 0.147 57.508 57.345 0.027 0.000 1.662 68 W CB -0.203 29.278 29.460 0.034 0.000 1.106 68 W HN -0.045 nan 8.180 nan 0.000 0.663 69 A N 1.719 124.476 122.820 -0.106 0.000 1.933 69 A HA -0.250 4.071 4.320 0.001 0.000 0.218 69 A C 2.099 179.730 177.584 0.078 0.000 1.175 69 A CA 1.932 53.997 52.037 0.047 0.000 0.628 69 A CB -0.837 18.056 19.000 -0.178 0.000 0.814 69 A HN 0.370 nan 8.150 nan 0.000 0.444 70 E N -0.226 119.983 120.200 0.015 0.000 2.051 70 E HA -0.275 4.076 4.350 0.001 0.000 0.192 70 E C 1.991 178.608 176.600 0.029 0.000 0.991 70 E CA 1.598 58.008 56.400 0.016 0.000 0.799 70 E CB -0.144 29.556 29.700 0.001 0.000 0.748 70 E HN 0.605 nan 8.360 nan 0.000 0.449 71 E N 0.379 120.613 120.200 0.055 0.000 2.023 71 E HA -0.180 4.171 4.350 0.001 0.000 0.196 71 E C 2.077 178.686 176.600 0.014 0.000 1.003 71 E CA 1.872 58.299 56.400 0.045 0.000 0.809 71 E CB -0.498 29.250 29.700 0.079 0.000 0.755 71 E HN 0.151 nan 8.360 nan 0.000 0.449 72 V N 0.429 120.362 119.914 0.031 0.000 2.231 72 V HA -0.356 3.764 4.120 0.001 0.000 0.248 72 V C 2.448 178.446 176.094 -0.160 0.000 1.054 72 V CA 2.462 64.694 62.300 -0.113 0.000 1.015 72 V CB -1.091 30.603 31.823 -0.215 0.000 0.638 72 V HN 0.424 nan 8.190 nan 0.000 0.444 73 T N -0.812 113.685 114.554 -0.094 0.000 2.699 73 T HA -0.304 4.047 4.350 0.001 0.000 0.268 73 T C 1.919 176.594 174.700 -0.042 0.000 1.036 73 T CA 1.915 63.981 62.100 -0.056 0.000 1.147 73 T CB -0.296 68.582 68.868 0.016 0.000 0.862 73 T HN 0.570 nan 8.240 nan 0.000 0.446 74 Q N 0.242 120.025 119.800 -0.028 0.000 2.096 74 Q HA -0.146 4.195 4.340 0.001 0.000 0.204 74 Q C 2.698 178.678 176.000 -0.032 0.000 0.982 74 Q CA 1.125 56.915 55.803 -0.021 0.000 0.850 74 Q CB -0.122 28.609 28.738 -0.011 0.000 0.901 74 Q HN 0.504 nan 8.270 nan 0.000 0.422 75 Q N 0.204 119.975 119.800 -0.048 0.000 2.167 75 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 75 Q C 2.180 178.144 176.000 -0.059 0.000 0.970 75 Q CA 0.946 56.717 55.803 -0.053 0.000 0.855 75 Q CB -0.184 28.514 28.738 -0.067 0.000 0.911 75 Q HN 0.316 nan 8.270 nan 0.000 0.438 76 L N 1.317 122.493 121.223 -0.079 0.000 2.083 76 L HA -0.185 4.156 4.340 0.001 0.000 0.209 76 L C 1.937 178.787 176.870 -0.034 0.000 1.083 76 L CA 1.525 56.326 54.840 -0.065 0.000 0.752 76 L CB -0.569 41.444 42.059 -0.077 0.000 0.899 76 L HN 0.080 nan 8.230 nan 0.000 0.433 77 D N -1.000 119.384 120.400 -0.027 0.000 2.144 77 D HA -0.139 4.502 4.640 0.001 0.000 0.199 77 D C 2.045 178.336 176.300 -0.014 0.000 0.984 77 D CA 1.585 55.577 54.000 -0.015 0.000 0.834 77 D CB -0.079 40.715 40.800 -0.011 0.000 0.955 77 D HN 0.289 nan 8.370 nan 0.000 0.465 78 T N 0.581 115.124 114.554 -0.018 0.000 3.072 78 T HA -0.043 4.308 4.350 0.001 0.000 0.266 78 T C 1.598 176.289 174.700 -0.015 0.000 1.127 78 T CA 0.605 62.696 62.100 -0.016 0.000 1.107 78 T CB 0.080 68.938 68.868 -0.018 0.000 0.910 78 T HN 0.189 nan 8.240 nan 0.000 0.513 79 L N -2.103 119.109 121.223 -0.018 0.000 3.086 79 L HA 0.534 4.875 4.340 0.001 0.000 0.274 79 L C 1.646 178.509 176.870 -0.011 0.000 1.184 79 L CA 0.135 54.966 54.840 -0.016 0.000 1.002 79 L CB -0.153 41.894 42.059 -0.021 0.000 1.383 79 L HN -0.140 nan 8.230 nan 0.000 0.582 80 Q N 1.493 121.287 119.800 -0.009 0.000 2.245 80 Q HA 0.188 4.529 4.340 0.001 0.000 0.201 80 Q C 0.603 176.603 176.000 -0.002 0.000 0.955 80 Q CA 0.571 56.372 55.803 -0.004 0.000 0.870 80 Q CB 0.125 28.863 28.738 -0.001 0.000 0.945 80 Q HN 0.654 nan 8.270 nan 0.000 0.461 81 L N -1.210 120.011 121.223 -0.003 0.000 2.325 81 L HA 0.410 4.750 4.340 0.001 0.000 0.284 81 L C -0.522 176.347 176.870 -0.002 0.000 1.089 81 L CA -0.264 54.575 54.840 -0.002 0.000 0.836 81 L CB -0.149 41.908 42.059 -0.002 0.000 1.184 81 L HN 0.131 nan 8.230 nan 0.000 0.444 82 C N 0.000 119.300 119.300 -0.001 0.000 0.000 82 C HA 0.000 4.461 4.460 0.001 0.000 0.000 82 C CA 0.000 59.018 59.018 -0.001 0.000 0.000 82 C CB 0.000 27.739 27.740 -0.002 0.000 0.000 82 C HN 0.000 nan 8.230 nan 0.000 0.000