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 3lv3_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.341 176.300 0.069 0.000 1.140 0 M CA 0.000 55.336 55.300 0.059 0.000 0.988 0 M CB 0.000 32.654 32.600 0.090 0.000 1.302 1 I N 3.665 124.268 120.570 0.055 0.000 2.441 1 I HA 0.287 4.457 4.170 -0.001 0.000 0.287 1 I C -0.081 176.132 176.117 0.160 0.000 1.049 1 I CA -0.142 61.197 61.300 0.065 0.000 1.381 1 I CB 0.806 38.813 38.000 0.012 0.000 1.409 1 I HN 0.530 nan 8.210 nan 0.000 0.523 2 Q N 6.539 126.443 119.800 0.174 0.000 2.345 2 Q HA 0.655 4.995 4.340 -0.001 0.000 0.268 2 Q C -0.909 175.233 176.000 0.236 0.000 1.054 2 Q CA -1.005 54.955 55.803 0.261 0.000 0.835 2 Q CB 2.684 31.544 28.738 0.203 0.000 1.339 2 Q HN 0.537 nan 8.270 nan 0.000 0.447 3 R N 0.710 121.397 120.500 0.311 0.000 2.513 3 R HA 0.348 4.688 4.340 -0.001 0.000 0.301 3 R C -0.693 175.730 176.300 0.204 0.000 0.968 3 R CA -0.499 55.736 56.100 0.226 0.000 0.872 3 R CB 2.149 32.571 30.300 0.202 0.000 1.177 3 R HN 0.435 nan 8.270 nan 0.000 0.444 4 T N 4.344 118.974 114.554 0.127 0.000 2.907 4 T HA 0.232 4.582 4.350 -0.001 0.000 0.298 4 T C -2.095 172.601 174.700 -0.007 0.000 1.017 4 T CA -1.533 60.593 62.100 0.042 0.000 1.118 4 T CB 0.626 69.535 68.868 0.068 0.000 0.948 4 T HN 0.312 nan 8.240 nan 0.000 0.531 5 P HA 0.192 nan 4.420 nan 0.000 0.271 5 P C -0.631 176.670 177.300 0.002 0.000 1.216 5 P CA -0.219 62.850 63.100 -0.051 0.000 0.776 5 P CB 0.558 32.073 31.700 -0.309 0.000 0.881 6 K N 2.673 123.105 120.400 0.053 0.000 2.185 6 K HA 0.516 4.836 4.320 -0.001 0.000 0.271 6 K C 0.061 176.679 176.600 0.029 0.000 1.013 6 K CA -0.472 55.840 56.287 0.043 0.000 0.943 6 K CB 0.568 33.101 32.500 0.055 0.000 0.998 6 K HN 0.450 nan 8.250 nan 0.000 0.468 7 I N 2.070 122.672 120.570 0.053 0.000 2.534 7 I HA 0.202 4.371 4.170 -0.001 0.000 0.288 7 I C -0.772 175.435 176.117 0.150 0.000 1.077 7 I CA -0.704 60.642 61.300 0.078 0.000 1.051 7 I CB 2.083 40.108 38.000 0.043 0.000 1.234 7 I HN 0.427 nan 8.210 nan 0.000 0.425 8 Q N 4.849 124.802 119.800 0.256 0.000 2.375 8 Q HA 0.720 5.059 4.340 -0.001 0.000 0.271 8 Q C -1.434 174.843 176.000 0.462 0.000 1.074 8 Q CA -0.933 55.076 55.803 0.343 0.000 0.808 8 Q CB 3.725 32.671 28.738 0.346 0.000 1.327 8 Q HN 0.398 nan 8.270 nan 0.000 0.441 9 V N 3.194 123.371 119.914 0.438 0.000 2.531 9 V HA 0.643 4.762 4.120 -0.001 0.000 0.301 9 V C -1.186 175.238 176.094 0.549 0.000 1.034 9 V CA -0.708 61.799 62.300 0.345 0.000 0.865 9 V CB 0.623 32.599 31.823 0.254 0.000 0.995 9 V HN 0.777 nan 8.190 nan 0.000 0.424 10 Y N 1.568 122.001 120.300 0.222 0.000 2.741 10 Y HA 0.763 5.312 4.550 -0.000 0.000 0.339 10 Y C -0.378 175.588 175.900 0.110 0.000 1.226 10 Y CA -1.278 57.014 58.100 0.320 0.000 1.072 10 Y CB 0.841 39.434 38.460 0.220 0.000 1.331 10 Y HN 0.538 nan 8.280 nan 0.000 0.453 11 S N 0.747 116.660 115.700 0.356 0.000 2.651 11 S HA 0.460 4.929 4.470 -0.001 0.000 0.291 11 S C 0.772 175.486 174.600 0.190 0.000 1.141 11 S CA -0.578 57.724 58.200 0.170 0.000 1.027 11 S CB 2.243 65.681 63.200 0.397 0.000 1.043 11 S HN 0.995 nan 8.310 nan 0.000 0.530 12 R N 0.529 121.071 120.500 0.071 0.000 2.081 12 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 12 R C 0.095 176.232 176.300 -0.271 0.000 1.131 12 R CA 1.291 57.312 56.100 -0.131 0.000 0.960 12 R CB -0.119 30.023 30.300 -0.263 0.000 0.856 12 R HN 0.764 nan 8.270 nan 0.000 0.436 13 H N -0.772 118.409 119.070 0.185 0.000 2.771 13 H HA 0.338 4.893 4.556 -0.001 0.000 0.367 13 H C -2.348 173.085 175.328 0.175 0.000 1.172 13 H CA -2.785 53.352 56.048 0.148 0.000 1.186 13 H CB 1.180 31.012 29.762 0.115 0.000 1.790 13 H HN -0.010 nan 8.280 nan 0.000 0.556 14 P HA -0.028 nan 4.420 nan 0.000 0.260 14 P C -0.584 176.847 177.300 0.219 0.000 1.172 14 P CA 0.220 63.445 63.100 0.208 0.000 0.760 14 P CB 0.182 31.967 31.700 0.142 0.000 0.773 15 A N 3.414 126.388 122.820 0.255 0.000 2.454 15 A HA 0.200 4.519 4.320 -0.001 0.000 0.260 15 A C 0.300 177.972 177.584 0.147 0.000 1.106 15 A CA 0.071 52.270 52.037 0.270 0.000 0.780 15 A CB -0.241 19.041 19.000 0.469 0.000 1.044 15 A HN 0.569 nan 8.150 nan 0.000 0.498 16 E N 3.108 123.361 120.200 0.089 0.000 2.241 16 E HA 0.172 4.521 4.350 -0.001 0.000 0.263 16 E C -0.968 175.643 176.600 0.018 0.000 0.882 16 E CA -0.837 55.591 56.400 0.047 0.000 0.769 16 E CB 0.743 30.459 29.700 0.027 0.000 1.185 16 E HN 0.742 nan 8.360 nan 0.000 0.415 17 N N 1.989 120.707 118.700 0.030 0.000 2.412 17 N HA 0.077 4.817 4.740 -0.001 0.000 0.258 17 N C 0.834 176.341 175.510 -0.006 0.000 1.236 17 N CA 1.579 54.642 53.050 0.022 0.000 0.882 17 N CB 1.060 39.570 38.487 0.039 0.000 1.066 17 N HN 0.888 nan 8.380 nan 0.000 0.465 18 G N 0.882 109.666 108.800 -0.026 0.000 2.176 18 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 18 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 18 G C -0.334 174.530 174.900 -0.060 0.000 0.979 18 G CA 0.095 45.173 45.100 -0.036 0.000 0.641 18 G HN 0.489 nan 8.290 nan 0.000 0.530 19 K N 0.800 121.148 120.400 -0.087 0.000 2.376 19 K HA 0.620 4.939 4.320 -0.001 0.000 0.257 19 K C 0.047 176.557 176.600 -0.149 0.000 0.939 19 K CA -0.641 55.593 56.287 -0.089 0.000 0.809 19 K CB 1.755 34.221 32.500 -0.056 0.000 1.121 19 K HN 0.157 nan 8.250 nan 0.000 0.425 20 S N 2.605 118.229 115.700 -0.126 0.000 2.552 20 S HA 0.081 4.550 4.470 -0.001 0.000 0.289 20 S C 0.058 174.591 174.600 -0.111 0.000 1.304 20 S CA 0.287 58.395 58.200 -0.153 0.000 1.063 20 S CB -0.085 63.060 63.200 -0.092 0.000 0.848 20 S HN 0.643 nan 8.310 nan 0.000 0.499 21 N N 1.866 120.463 118.700 -0.171 0.000 3.277 21 N HA 0.474 5.213 4.740 -0.001 0.000 0.278 21 N C -2.134 173.452 175.510 0.127 0.000 1.544 21 N CA -0.593 52.494 53.050 0.062 0.000 0.869 21 N CB 0.704 39.158 38.487 -0.056 0.000 1.584 21 N HN 0.475 nan 8.380 nan 0.000 0.564 22 F N 0.962 121.090 119.950 0.297 0.000 2.493 22 F HA 0.493 5.019 4.527 -0.001 0.000 0.329 22 F C -0.080 175.666 175.800 -0.089 0.000 1.126 22 F CA -0.735 57.367 58.000 0.170 0.000 0.937 22 F CB 1.542 40.565 39.000 0.039 0.000 1.146 22 F HN 0.244 nan 8.300 nan 0.000 0.442 23 L N 5.112 126.043 121.223 -0.485 0.000 2.276 23 L HA 0.518 4.857 4.340 -0.001 0.000 0.286 23 L C -0.868 175.723 176.870 -0.465 0.000 1.061 23 L CA -0.086 54.148 54.840 -1.010 0.000 0.807 23 L CB 0.353 41.326 42.059 -1.811 0.000 1.177 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.597 121.982 118.700 -0.525 0.000 2.321 24 N HA 0.419 5.159 4.740 -0.001 0.000 0.299 24 N C -1.502 173.785 175.510 -0.371 0.000 1.048 24 N CA -0.322 52.460 53.050 -0.445 0.000 0.836 24 N CB 1.858 39.796 38.487 -0.914 0.000 1.269 24 N HN 0.642 nan 8.380 nan 0.000 0.486 25 c N 3.620 122.189 118.600 -0.052 0.000 2.344 25 c HA 0.456 5.026 4.570 -0.001 0.000 0.326 25 c C -1.078 173.199 174.090 0.311 0.000 1.201 25 c CA -0.744 55.642 56.329 0.094 0.000 1.410 25 c CB -1.158 41.381 42.510 0.048 0.000 2.070 25 c HN 0.676 nan 8.230 nan 0.000 0.445 26 Y N 6.738 127.190 120.300 0.253 0.000 2.331 26 Y HA 0.605 5.154 4.550 -0.001 0.000 0.338 26 Y C -0.202 175.870 175.900 0.287 0.000 0.976 26 Y CA -0.671 57.624 58.100 0.325 0.000 1.137 26 Y CB 1.305 40.010 38.460 0.408 0.000 1.172 26 Y HN 0.666 nan 8.280 nan 0.000 0.478 27 V N 3.623 123.526 119.914 -0.018 0.000 2.459 27 V HA 0.948 5.067 4.120 -0.001 0.000 0.295 27 V C -0.566 175.546 176.094 0.029 0.000 1.029 27 V CA -0.265 62.022 62.300 -0.022 0.000 0.874 27 V CB 0.858 32.666 31.823 -0.026 0.000 0.985 27 V HN 0.869 nan 8.190 nan 0.000 0.438 28 S N 1.722 117.468 115.700 0.077 0.000 2.625 28 S HA 0.853 5.323 4.470 -0.001 0.000 0.271 28 S C 0.584 175.312 174.600 0.213 0.000 1.161 28 S CA 0.009 58.271 58.200 0.105 0.000 0.820 28 S CB 1.214 64.275 63.200 -0.233 0.000 1.137 28 S HN 2.635 nan 8.310 nan 0.000 0.470 29 G N 0.275 109.139 108.800 0.107 0.000 2.143 29 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.248 29 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.248 29 G C -0.231 174.752 174.900 0.140 0.000 0.991 29 G CA 0.567 45.722 45.100 0.091 0.000 0.689 29 G HN 1.681 nan 8.290 nan 0.000 0.522 30 F N -0.866 119.141 119.950 0.096 0.000 2.440 30 F HA 0.910 5.436 4.527 -0.001 0.000 0.328 30 F C -0.055 175.932 175.800 0.311 0.000 1.070 30 F CA -1.802 56.237 58.000 0.064 0.000 1.011 30 F CB 1.365 40.240 39.000 -0.209 0.000 1.226 30 F HN 0.267 nan 8.300 nan 0.000 0.491 31 H N 1.334 120.658 119.070 0.422 0.000 3.086 31 H HA 0.438 4.993 4.556 -0.001 0.000 0.353 31 H C -3.116 172.509 175.328 0.494 0.000 1.134 31 H CA -1.695 54.626 56.048 0.454 0.000 1.248 31 H CB 2.708 32.616 29.762 0.243 0.000 1.878 31 H HN 0.482 nan 8.280 nan 0.000 0.527 32 P HA 0.063 nan 4.420 nan 0.000 0.286 32 P C 0.382 177.726 177.300 0.074 0.000 1.293 32 P CA -0.096 62.661 63.100 -0.573 0.000 0.770 32 P CB 0.869 32.323 31.700 -0.411 0.000 1.206 33 S N -2.380 113.219 115.700 -0.167 0.000 2.489 33 S HA -0.028 4.441 4.470 -0.001 0.000 0.228 33 S C 0.437 175.062 174.600 0.042 0.000 0.995 33 S CA 0.135 58.163 58.200 -0.287 0.000 0.934 33 S CB -0.870 61.710 63.200 -1.033 0.000 0.771 33 S HN 0.378 nan 8.310 nan 0.000 0.522 34 D N 1.711 122.102 120.400 -0.014 0.000 2.417 34 D HA 0.366 5.005 4.640 -0.001 0.000 0.250 34 D C -0.439 175.874 176.300 0.023 0.000 1.166 34 D CA 0.455 54.439 54.000 -0.026 0.000 0.881 34 D CB 1.014 41.764 40.800 -0.084 0.000 1.164 34 D HN 0.357 nan 8.370 nan 0.000 0.467 35 I N 0.602 121.161 120.570 -0.018 0.000 2.787 35 I HA 0.096 4.265 4.170 -0.001 0.000 0.294 35 I C -1.321 174.727 176.117 -0.114 0.000 1.365 35 I CA -0.651 60.597 61.300 -0.087 0.000 1.029 35 I CB 2.227 40.042 38.000 -0.309 0.000 1.313 35 I HN 0.169 nan 8.210 nan 0.000 0.431 36 E N 6.242 126.353 120.200 -0.149 0.000 2.158 36 E HA 0.590 4.939 4.350 -0.001 0.000 0.271 36 E C -1.454 174.977 176.600 -0.282 0.000 0.911 36 E CA -0.786 55.511 56.400 -0.173 0.000 0.767 36 E CB 2.747 32.373 29.700 -0.124 0.000 1.120 36 E HN 0.241 nan 8.360 nan 0.000 0.405 37 V N 3.435 123.083 119.914 -0.443 0.000 2.525 37 V HA 0.288 4.408 4.120 -0.001 0.000 0.299 37 V C -0.749 175.044 176.094 -0.503 0.000 1.034 37 V CA -0.880 61.037 62.300 -0.638 0.000 0.863 37 V CB 1.959 32.997 31.823 -1.308 0.000 0.999 37 V HN 0.675 nan 8.190 nan 0.000 0.423 38 D N 3.870 124.093 120.400 -0.295 0.000 2.457 38 D HA 0.612 5.251 4.640 -0.001 0.000 0.240 38 D C -0.727 175.497 176.300 -0.128 0.000 1.041 38 D CA -0.338 53.557 54.000 -0.173 0.000 0.861 38 D CB 2.961 43.696 40.800 -0.108 0.000 1.394 38 D HN 0.302 nan 8.370 nan 0.000 0.473 39 L N 1.736 122.914 121.223 -0.076 0.000 2.295 39 L HA 0.492 4.831 4.340 -0.001 0.000 0.285 39 L C -0.341 176.523 176.870 -0.010 0.000 1.035 39 L CA -0.676 54.137 54.840 -0.044 0.000 0.806 39 L CB 1.036 43.063 42.059 -0.053 0.000 1.214 39 L HN 0.108 nan 8.230 nan 0.000 0.426 40 L N 3.629 124.861 121.223 0.015 0.000 2.365 40 L HA 0.550 4.890 4.340 -0.001 0.000 0.273 40 L C -0.375 176.494 176.870 -0.002 0.000 1.000 40 L CA -0.648 54.195 54.840 0.005 0.000 0.819 40 L CB 2.081 44.133 42.059 -0.011 0.000 1.284 40 L HN 0.503 nan 8.230 nan 0.000 0.418 41 K N 3.356 123.709 120.400 -0.077 0.000 2.425 41 K HA 0.287 4.606 4.320 -0.001 0.000 0.259 41 K C -0.481 175.990 176.600 -0.215 0.000 0.978 41 K CA -0.452 55.659 56.287 -0.293 0.000 0.883 41 K CB 0.561 32.941 32.500 -0.201 0.000 1.110 41 K HN 0.650 nan 8.250 nan 0.000 0.436 42 N N 3.452 122.012 118.700 -0.232 0.000 2.725 42 N HA -0.216 4.523 4.740 -0.001 0.000 0.251 42 N C 0.562 176.030 175.510 -0.071 0.000 1.031 42 N CA 1.457 54.433 53.050 -0.124 0.000 0.720 42 N CB -1.220 37.202 38.487 -0.108 0.000 0.930 42 N HN 1.120 nan 8.380 nan 0.000 0.543 43 G N -1.027 107.739 108.800 -0.056 0.000 2.267 43 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.257 43 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.257 43 G C -0.121 174.760 174.900 -0.032 0.000 0.998 43 G CA 0.667 45.747 45.100 -0.034 0.000 0.620 43 G HN 0.548 nan 8.290 nan 0.000 0.529 44 E N 0.688 120.864 120.200 -0.040 0.000 2.249 44 E HA 0.402 4.751 4.350 -0.001 0.000 0.280 44 E C 0.472 177.057 176.600 -0.025 0.000 1.016 44 E CA -0.835 55.547 56.400 -0.030 0.000 0.830 44 E CB 1.210 30.892 29.700 -0.030 0.000 1.081 44 E HN 0.323 nan 8.360 nan 0.000 0.395 45 R N 3.230 123.718 120.500 -0.020 0.000 2.449 45 R HA 0.091 4.430 4.340 -0.001 0.000 0.296 45 R C -0.174 176.122 176.300 -0.007 0.000 1.047 45 R CA -0.092 55.998 56.100 -0.017 0.000 1.018 45 R CB 0.217 30.505 30.300 -0.020 0.000 0.962 45 R HN 0.482 nan 8.270 nan 0.000 0.428 46 I N 4.154 124.724 120.570 0.001 0.000 2.496 46 I HA -0.065 4.104 4.170 -0.001 0.000 0.285 46 I C 1.601 177.722 176.117 0.007 0.000 1.080 46 I CA 0.205 61.514 61.300 0.014 0.000 1.404 46 I CB 1.316 39.333 38.000 0.029 0.000 1.403 46 I HN 0.783 nan 8.210 nan 0.000 0.539 47 E N 4.956 125.162 120.200 0.009 0.000 2.015 47 E HA -0.096 4.254 4.350 -0.001 0.000 0.191 47 E C 0.261 176.865 176.600 0.006 0.000 0.991 47 E CA 1.157 57.561 56.400 0.006 0.000 0.802 47 E CB 0.279 29.983 29.700 0.007 0.000 0.759 47 E HN 0.449 nan 8.360 nan 0.000 0.447 48 K N 1.134 121.535 120.400 0.003 0.000 2.244 48 K HA 0.271 4.590 4.320 -0.001 0.000 0.263 48 K C -1.318 175.271 176.600 -0.018 0.000 1.103 48 K CA -0.282 56.003 56.287 -0.004 0.000 0.966 48 K CB 1.744 34.243 32.500 -0.002 0.000 1.429 48 K HN -0.105 nan 8.250 nan 0.000 0.434 49 V N 3.235 123.140 119.914 -0.015 0.000 2.448 49 V HA 0.239 4.358 4.120 -0.001 0.000 0.295 49 V C -0.054 175.990 176.094 -0.083 0.000 1.025 49 V CA -0.901 61.379 62.300 -0.033 0.000 0.859 49 V CB 1.626 33.475 31.823 0.043 0.000 0.988 49 V HN 0.576 nan 8.190 nan 0.000 0.431 50 E N 3.843 123.843 120.200 -0.333 0.000 2.254 50 E HA 0.575 4.924 4.350 -0.001 0.000 0.261 50 E C -0.696 175.547 176.600 -0.595 0.000 1.051 50 E CA -0.444 55.639 56.400 -0.529 0.000 0.902 50 E CB 1.796 31.020 29.700 -0.792 0.000 1.168 50 E HN 0.909 nan 8.360 nan 0.000 0.423 51 H N -2.710 116.059 119.070 -0.501 0.000 3.012 51 H HA 0.378 4.933 4.556 -0.002 0.000 0.367 51 H C -0.602 174.650 175.328 -0.127 0.000 1.211 51 H CA -0.797 54.974 56.048 -0.462 0.000 1.139 51 H CB 0.830 29.967 29.762 -1.042 0.000 1.838 51 H HN 0.425 nan 8.280 nan 0.000 0.550 52 S N 1.428 117.184 115.700 0.092 0.000 2.600 52 S HA 0.075 4.544 4.470 -0.001 0.000 0.265 52 S C -0.133 174.508 174.600 0.068 0.000 1.325 52 S CA -0.686 57.574 58.200 0.100 0.000 1.002 52 S CB 0.626 63.932 63.200 0.176 0.000 0.921 52 S HN 0.587 nan 8.310 nan 0.000 0.554 53 D N 0.967 121.388 120.400 0.035 0.000 2.350 53 D HA 0.161 4.801 4.640 -0.001 0.000 0.249 53 D C 0.223 176.543 176.300 0.034 0.000 1.119 53 D CA -0.335 53.688 54.000 0.039 0.000 0.886 53 D CB 0.591 41.397 40.800 0.010 0.000 1.195 53 D HN 0.521 nan 8.370 nan 0.000 0.437 54 L N 2.234 123.486 121.223 0.048 0.000 2.706 54 L HA -0.090 4.249 4.340 -0.001 0.000 0.282 54 L C 0.274 177.135 176.870 -0.015 0.000 1.219 54 L CA 1.232 56.087 54.840 0.024 0.000 0.935 54 L CB -0.022 42.049 42.059 0.020 0.000 1.204 54 L HN 0.280 nan 8.230 nan 0.000 0.491 55 S N 3.440 119.032 115.700 -0.179 0.000 2.794 55 S HA 0.901 5.370 4.470 -0.001 0.000 0.299 55 S C -1.190 173.209 174.600 -0.336 0.000 1.179 55 S CA -0.344 57.635 58.200 -0.368 0.000 0.838 55 S CB 0.958 63.794 63.200 -0.606 0.000 1.206 55 S HN 0.547 nan 8.310 nan 0.000 0.523 56 F N -0.823 118.968 119.950 -0.265 0.000 2.686 56 F HA 0.816 5.342 4.527 -0.002 0.000 0.311 56 F C -0.364 175.508 175.800 0.120 0.000 1.128 56 F CA -0.925 57.003 58.000 -0.121 0.000 0.946 56 F CB 0.834 39.652 39.000 -0.302 0.000 1.336 56 F HN 0.374 nan 8.300 nan 0.000 0.457 57 S N 0.481 116.391 115.700 0.349 0.000 2.707 57 S HA 0.324 4.793 4.470 -0.001 0.000 0.276 57 S C 0.893 175.497 174.600 0.007 0.000 1.179 57 S CA -0.877 57.422 58.200 0.166 0.000 0.992 57 S CB 1.422 64.681 63.200 0.099 0.000 1.030 57 S HN 0.721 nan 8.310 nan 0.000 0.554 58 K N 1.100 121.431 120.400 -0.115 0.000 2.127 58 K HA -0.189 4.130 4.320 -0.001 0.000 0.208 58 K C 1.037 177.341 176.600 -0.494 0.000 1.047 58 K CA 1.830 57.947 56.287 -0.284 0.000 0.927 58 K CB -0.270 32.114 32.500 -0.193 0.000 0.716 58 K HN 0.653 nan 8.250 nan 0.000 0.450 59 D N -1.644 118.571 120.400 -0.308 0.000 2.319 59 D HA -0.122 4.517 4.640 -0.001 0.000 0.230 59 D C -0.152 176.032 176.300 -0.194 0.000 1.094 59 D CA -0.003 53.831 54.000 -0.276 0.000 0.856 59 D CB -0.480 40.261 40.800 -0.097 0.000 0.915 59 D HN 0.464 nan 8.370 nan 0.000 0.517 60 W N -0.120 121.099 121.300 -0.134 0.000 1.440 60 W HA -0.290 4.369 4.660 -0.002 0.000 0.242 60 W C 0.415 176.601 176.519 -0.555 0.000 0.991 60 W CA 0.425 57.532 57.345 -0.398 0.000 0.407 60 W CB -2.309 26.887 29.460 -0.439 0.000 1.999 60 W HN 0.198 nan 8.180 nan 0.000 1.219 61 S N 0.920 116.535 115.700 -0.142 0.000 2.565 61 S HA 0.574 5.043 4.470 -0.001 0.000 0.276 61 S C -0.202 174.229 174.600 -0.282 0.000 1.326 61 S CA -0.579 57.498 58.200 -0.205 0.000 1.045 61 S CB 0.807 63.981 63.200 -0.044 0.000 0.918 61 S HN 0.063 nan 8.310 nan 0.000 0.505 62 F N 1.754 121.521 119.950 -0.305 0.000 2.370 62 F HA 0.568 5.095 4.527 -0.000 0.000 0.324 62 F C 0.275 175.765 175.800 -0.516 0.000 1.116 62 F CA -0.579 57.129 58.000 -0.486 0.000 1.123 62 F CB 0.750 39.263 39.000 -0.811 0.000 1.238 62 F HN 0.765 nan 8.300 nan 0.000 0.536 63 Y N -0.606 119.699 120.300 0.009 0.000 2.571 63 Y HA 0.841 5.391 4.550 -0.001 0.000 0.341 63 Y C -2.022 174.050 175.900 0.285 0.000 1.076 63 Y CA -1.834 56.336 58.100 0.117 0.000 1.029 63 Y CB 1.229 39.745 38.460 0.094 0.000 1.308 63 Y HN 0.466 nan 8.280 nan 0.000 0.461 64 L N 3.221 124.751 121.223 0.513 0.000 2.466 64 L HA 0.521 4.860 4.340 -0.001 0.000 0.258 64 L C -1.750 175.438 176.870 0.528 0.000 0.973 64 L CA -1.041 54.063 54.840 0.440 0.000 0.826 64 L CB 2.672 44.979 42.059 0.414 0.000 1.372 64 L HN 0.749 nan 8.230 nan 0.000 0.409 65 L N 2.102 123.598 121.223 0.456 0.000 2.305 65 L HA 0.562 4.901 4.340 -0.001 0.000 0.284 65 L C -1.415 175.670 176.870 0.358 0.000 1.013 65 L CA 0.055 55.187 54.840 0.488 0.000 0.819 65 L CB 1.026 43.329 42.059 0.406 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.417 66 Y N 5.326 125.802 120.300 0.294 0.000 2.387 66 Y HA 0.646 5.195 4.550 -0.002 0.000 0.336 66 Y C -0.654 175.360 175.900 0.189 0.000 1.067 66 Y CA -0.245 57.966 58.100 0.185 0.000 1.114 66 Y CB 1.543 40.040 38.460 0.061 0.000 1.208 66 Y HN 0.585 nan 8.280 nan 0.000 0.458 67 Y N -1.011 119.384 120.300 0.158 0.000 2.592 67 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 67 Y C -1.127 174.842 175.900 0.115 0.000 1.136 67 Y CA -1.223 56.927 58.100 0.084 0.000 1.042 67 Y CB 1.766 40.276 38.460 0.084 0.000 1.325 67 Y HN 0.529 nan 8.280 nan 0.000 0.457 68 T N 1.365 116.038 114.554 0.198 0.000 2.982 68 T HA 0.259 4.608 4.350 -0.001 0.000 0.321 68 T C -1.668 172.971 174.700 -0.101 0.000 1.229 68 T CA -0.624 61.508 62.100 0.053 0.000 1.044 68 T CB 1.589 70.424 68.868 -0.054 0.000 1.184 68 T HN 0.890 nan 8.240 nan 0.000 0.477 69 E N 2.965 122.960 120.200 -0.341 0.000 2.376 69 E HA 0.481 4.830 4.350 -0.001 0.000 0.266 69 E C -0.742 175.733 176.600 -0.208 0.000 1.009 69 E CA -0.222 55.730 56.400 -0.747 0.000 0.902 69 E CB 0.282 29.578 29.700 -0.672 0.000 0.972 69 E HN 0.418 nan 8.360 nan 0.000 0.439 70 F N 0.832 120.506 119.950 -0.460 0.000 2.662 70 F HA 0.545 5.071 4.527 -0.002 0.000 0.312 70 F C -1.350 174.303 175.800 -0.245 0.000 1.113 70 F CA -1.333 56.477 58.000 -0.317 0.000 0.951 70 F CB 1.351 40.082 39.000 -0.448 0.000 1.344 70 F HN 0.093 nan 8.300 nan 0.000 0.462 71 T N 4.107 118.401 114.554 -0.434 0.000 2.864 71 T HA 0.447 4.797 4.350 -0.001 0.000 0.310 71 T C -2.848 171.595 174.700 -0.428 0.000 1.040 71 T CA -1.130 60.682 62.100 -0.479 0.000 0.977 71 T CB 1.124 69.878 68.868 -0.190 0.000 0.976 71 T HN 0.439 nan 8.240 nan 0.000 0.459 72 P HA 0.249 nan 4.420 nan 0.000 0.271 72 P C -0.045 177.287 177.300 0.054 0.000 1.216 72 P CA -0.145 62.870 63.100 -0.141 0.000 0.771 72 P CB 0.759 32.444 31.700 -0.025 0.000 0.864 73 T N -1.875 112.795 114.554 0.194 0.000 2.807 73 T HA 0.261 4.610 4.350 -0.001 0.000 0.277 73 T C 1.036 175.829 174.700 0.154 0.000 1.006 73 T CA -0.581 61.598 62.100 0.132 0.000 1.006 73 T CB 1.571 70.503 68.868 0.106 0.000 1.274 73 T HN 0.394 nan 8.240 nan 0.000 0.569 74 E N 0.357 120.616 120.200 0.098 0.000 2.047 74 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 74 E C 1.855 178.506 176.600 0.086 0.000 0.987 74 E CA 1.318 57.766 56.400 0.080 0.000 0.799 74 E CB -0.031 29.698 29.700 0.049 0.000 0.752 74 E HN 0.727 nan 8.360 nan 0.000 0.449 75 K N -0.282 120.166 120.400 0.079 0.000 2.284 75 K HA 0.073 4.393 4.320 -0.001 0.000 0.198 75 K C 0.156 176.798 176.600 0.070 0.000 1.048 75 K CA 0.094 56.418 56.287 0.062 0.000 0.987 75 K CB 0.189 32.711 32.500 0.038 0.000 0.800 75 K HN -0.122 nan 8.250 nan 0.000 0.486 76 D N 3.150 123.612 120.400 0.102 0.000 2.458 76 D HA 0.052 4.691 4.640 -0.001 0.000 0.243 76 D C -0.572 175.782 176.300 0.088 0.000 1.146 76 D CA 0.523 54.556 54.000 0.055 0.000 0.877 76 D CB 0.851 41.715 40.800 0.107 0.000 1.176 76 D HN 0.218 nan 8.370 nan 0.000 0.461 77 E N 1.554 121.711 120.200 -0.073 0.000 2.204 77 E HA 0.409 4.758 4.350 -0.001 0.000 0.276 77 E C -0.758 175.721 176.600 -0.202 0.000 0.974 77 E CA -0.660 55.751 56.400 0.017 0.000 0.815 77 E CB 1.395 31.106 29.700 0.019 0.000 1.119 77 E HN 0.351 nan 8.360 nan 0.000 0.393 78 Y N 0.163 120.620 120.300 0.261 0.000 2.545 78 Y HA 0.698 5.247 4.550 -0.002 0.000 0.348 78 Y C -0.070 175.928 175.900 0.164 0.000 1.002 78 Y CA -0.758 57.442 58.100 0.166 0.000 1.039 78 Y CB 2.380 40.889 38.460 0.080 0.000 1.271 78 Y HN 0.630 nan 8.280 nan 0.000 0.467 79 A N 0.467 123.418 122.820 0.218 0.000 2.599 79 A HA 0.690 5.009 4.320 -0.001 0.000 0.290 79 A C -1.931 175.692 177.584 0.065 0.000 1.101 79 A CA -0.757 51.365 52.037 0.142 0.000 0.674 79 A CB 1.154 20.208 19.000 0.091 0.000 1.277 79 A HN 0.866 nan 8.150 nan 0.000 0.419 80 c N 0.741 119.365 118.600 0.041 0.000 2.408 80 c HA 0.848 5.417 4.570 -0.001 0.000 0.321 80 c C -0.127 173.943 174.090 -0.033 0.000 1.245 80 c CA -0.478 55.841 56.329 -0.017 0.000 1.523 80 c CB 0.622 43.123 42.510 -0.015 0.000 2.178 80 c HN 0.926 nan 8.230 nan 0.000 0.488 81 R N 4.613 125.070 120.500 -0.072 0.000 2.387 81 R HA 0.768 5.107 4.340 -0.001 0.000 0.314 81 R C -1.668 174.556 176.300 -0.126 0.000 0.958 81 R CA -0.328 55.727 56.100 -0.076 0.000 0.846 81 R CB 1.370 31.632 30.300 -0.064 0.000 1.147 81 R HN 0.676 nan 8.270 nan 0.000 0.447 82 V N 4.347 124.194 119.914 -0.112 0.000 2.487 82 V HA 0.369 4.488 4.120 -0.001 0.000 0.298 82 V C -0.672 175.360 176.094 -0.104 0.000 1.028 82 V CA -0.988 61.224 62.300 -0.147 0.000 0.860 82 V CB 1.684 33.415 31.823 -0.153 0.000 0.991 82 V HN 0.725 nan 8.190 nan 0.000 0.427 83 N N 2.540 121.175 118.700 -0.108 0.000 2.284 83 N HA 0.537 5.276 4.740 -0.001 0.000 0.300 83 N C -1.237 174.261 175.510 -0.020 0.000 1.047 83 N CA -0.412 52.603 53.050 -0.059 0.000 0.821 83 N CB 1.611 40.059 38.487 -0.065 0.000 1.337 83 N HN 0.913 nan 8.380 nan 0.000 0.482 84 H N 1.786 120.788 119.070 -0.113 0.000 3.037 84 H HA 0.196 4.751 4.556 -0.001 0.000 0.355 84 H C -0.044 175.251 175.328 -0.055 0.000 1.263 84 H CA -0.534 55.451 56.048 -0.106 0.000 1.129 84 H CB 1.779 31.465 29.762 -0.127 0.000 1.861 84 H HN 0.277 nan 8.280 nan 0.000 0.546 85 V N 2.720 122.298 119.914 -0.560 0.000 2.594 85 V HA -0.199 3.920 4.120 -0.001 0.000 0.253 85 V C 1.979 178.020 176.094 -0.089 0.000 1.069 85 V CA 2.897 65.025 62.300 -0.286 0.000 1.082 85 V CB -0.634 31.006 31.823 -0.306 0.000 0.680 85 V HN 0.897 nan 8.190 nan 0.000 0.469 86 T N -1.763 112.833 114.554 0.070 0.000 3.118 86 T HA 0.157 4.506 4.350 -0.001 0.000 0.260 86 T C 0.546 175.309 174.700 0.104 0.000 1.139 86 T CA 0.278 62.475 62.100 0.163 0.000 1.085 86 T CB -0.418 68.629 68.868 0.299 0.000 0.934 86 T HN 0.380 nan 8.240 nan 0.000 0.518 87 L N 1.954 123.224 121.223 0.078 0.000 2.317 87 L HA 0.429 4.769 4.340 -0.001 0.000 0.281 87 L C 1.456 178.336 176.870 0.016 0.000 1.024 87 L CA -0.761 54.105 54.840 0.044 0.000 0.810 87 L CB 1.877 43.959 42.059 0.039 0.000 1.240 87 L HN 0.123 nan 8.230 nan 0.000 0.427 88 S N 1.182 116.890 115.700 0.012 0.000 2.436 88 S HA -0.040 4.429 4.470 -0.001 0.000 0.228 88 S C 0.402 175.000 174.600 -0.003 0.000 1.014 88 S CA 0.063 58.265 58.200 0.003 0.000 0.950 88 S CB -0.084 63.119 63.200 0.005 0.000 0.784 88 S HN 0.744 nan 8.310 nan 0.000 0.504 89 Q N 0.229 120.028 119.800 -0.002 0.000 2.456 89 Q HA 0.663 5.002 4.340 -0.001 0.000 0.283 89 Q C -3.477 172.517 176.000 -0.010 0.000 1.084 89 Q CA -2.554 53.244 55.803 -0.008 0.000 0.801 89 Q CB 1.056 29.791 28.738 -0.006 0.000 1.434 89 Q HN -0.067 nan 8.270 nan 0.000 0.419 90 P HA 0.041 nan 4.420 nan 0.000 0.266 90 P C -1.245 176.042 177.300 -0.021 0.000 1.195 90 P CA -0.065 63.019 63.100 -0.027 0.000 0.768 90 P CB 0.516 32.194 31.700 -0.037 0.000 0.838 91 K N 3.053 123.438 120.400 -0.024 0.000 2.201 91 K HA 0.424 4.743 4.320 -0.001 0.000 0.278 91 K C -0.606 175.984 176.600 -0.017 0.000 1.027 91 K CA -0.454 55.825 56.287 -0.015 0.000 0.909 91 K CB 0.281 32.773 32.500 -0.013 0.000 1.062 91 K HN 0.411 nan 8.250 nan 0.000 0.465 92 I N 4.797 125.366 120.570 -0.002 0.000 2.382 92 I HA 0.189 4.359 4.170 -0.001 0.000 0.285 92 I C -0.867 175.265 176.117 0.026 0.000 1.007 92 I CA -1.026 60.277 61.300 0.005 0.000 1.142 92 I CB 1.804 39.807 38.000 0.005 0.000 1.289 92 I HN 0.220 nan 8.210 nan 0.000 0.453 93 V N 6.723 126.661 119.914 0.039 0.000 2.370 93 V HA 0.309 4.429 4.120 -0.001 0.000 0.283 93 V C 0.307 176.463 176.094 0.104 0.000 1.023 93 V CA -0.920 61.421 62.300 0.069 0.000 0.857 93 V CB 1.222 33.092 31.823 0.078 0.000 0.985 93 V HN 0.621 nan 8.190 nan 0.000 0.443 94 K N 3.142 123.608 120.400 0.111 0.000 2.295 94 K HA 0.160 4.479 4.320 -0.001 0.000 0.270 94 K C -0.502 176.241 176.600 0.238 0.000 1.011 94 K CA -0.407 55.973 56.287 0.156 0.000 0.953 94 K CB 1.001 33.568 32.500 0.111 0.000 0.956 94 K HN 0.694 nan 8.250 nan 0.000 0.477 95 W N 3.969 125.329 121.300 0.099 0.000 2.356 95 W HA 0.053 4.713 4.660 -0.000 0.000 0.311 95 W C -0.546 176.046 176.519 0.121 0.000 1.328 95 W CA -0.174 57.239 57.345 0.114 0.000 1.251 95 W CB 0.372 29.909 29.460 0.128 0.000 1.280 95 W HN 0.415 nan 8.180 nan 0.000 0.524 96 D N 5.783 126.014 120.400 -0.282 0.000 2.425 96 D HA 0.153 4.792 4.640 -0.001 0.000 0.240 96 D C 1.341 177.246 176.300 -0.658 0.000 1.080 96 D CA -0.559 53.196 54.000 -0.408 0.000 0.836 96 D CB 1.245 41.960 40.800 -0.142 0.000 1.125 96 D HN 0.673 nan 8.370 nan 0.000 0.525 97 R N 2.169 122.148 120.500 -0.869 0.000 2.285 97 R HA -0.025 4.314 4.340 -0.001 0.000 0.213 97 R C -0.398 175.795 176.300 -0.178 0.000 1.068 97 R CA 0.812 56.536 56.100 -0.628 0.000 1.004 97 R CB 0.095 30.056 30.300 -0.564 0.000 0.873 97 R HN 0.148 nan 8.270 nan 0.000 0.467 98 D N 0.140 120.447 120.400 -0.154 0.000 2.427 98 D HA 0.204 4.843 4.640 -0.001 0.000 0.224 98 D C 0.105 176.390 176.300 -0.025 0.000 1.157 98 D CA 0.244 54.210 54.000 -0.057 0.000 0.828 98 D CB 0.431 41.198 40.800 -0.056 0.000 0.974 98 D HN 0.157 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.596 119.600 -0.006 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.320 55.300 0.033 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411