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 3lo3_1_F DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.612 174.600 0.020 0.000 1.055 -1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 -1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 0 N N 0.095 118.809 118.700 0.025 0.000 2.402 0 N HA 0.742 5.477 4.740 -0.009 0.000 0.294 0 N C -0.603 174.928 175.510 0.036 0.000 1.203 0 N CA -0.686 52.379 53.050 0.025 0.000 0.838 0 N CB 1.576 40.074 38.487 0.019 0.000 1.306 0 N HN 0.643 nan 8.380 nan 0.000 0.510 1 A N 1.338 124.179 122.820 0.035 0.000 3.126 1 A HA 0.256 4.571 4.320 -0.009 0.000 0.268 1 A C -0.153 177.459 177.584 0.047 0.000 1.605 1 A CA -0.581 51.484 52.037 0.047 0.000 1.305 1 A CB -1.475 17.549 19.000 0.040 0.000 1.160 1 A HN 0.689 nan 8.150 nan 0.000 0.609 2 T N 1.823 116.406 114.554 0.048 0.000 2.905 2 T HA 0.326 4.671 4.350 -0.009 0.000 0.299 2 T C 0.673 175.341 174.700 -0.054 0.000 1.024 2 T CA 0.940 63.020 62.100 -0.034 0.000 1.151 2 T CB 0.546 69.402 68.868 -0.021 0.000 0.987 2 T HN 0.819 nan 8.240 nan 0.000 0.535 3 A N 3.032 125.752 122.820 -0.167 0.000 2.311 3 A HA 0.789 5.104 4.320 -0.009 0.000 0.334 3 A C -1.204 176.196 177.584 -0.307 0.000 1.139 3 A CA -0.792 51.201 52.037 -0.074 0.000 0.830 3 A CB 0.874 19.880 19.000 0.010 0.000 1.234 3 A HN 0.822 nan 8.150 nan 0.000 0.483 4 Y N -0.488 119.897 120.300 0.141 0.000 2.457 4 Y HA 0.548 5.093 4.550 -0.009 0.000 0.343 4 Y C -0.358 175.623 175.900 0.135 0.000 0.994 4 Y CA -0.416 57.772 58.100 0.147 0.000 1.031 4 Y CB 2.114 40.618 38.460 0.073 0.000 1.246 4 Y HN 0.492 nan 8.280 nan 0.000 0.449 5 I N 4.625 125.377 120.570 0.303 0.000 2.362 5 I HA 0.390 4.555 4.170 -0.009 0.000 0.289 5 I C -0.751 175.448 176.117 0.136 0.000 0.994 5 I CA -0.522 60.911 61.300 0.222 0.000 1.158 5 I CB 1.186 39.365 38.000 0.298 0.000 1.315 5 I HN 0.468 nan 8.210 nan 0.000 0.451 6 I N 7.166 127.778 120.570 0.069 0.000 2.312 6 I HA 0.271 4.436 4.170 -0.009 0.000 0.290 6 I C -0.357 175.672 176.117 -0.146 0.000 1.008 6 I CA -0.728 60.566 61.300 -0.010 0.000 1.226 6 I CB 1.423 39.431 38.000 0.014 0.000 1.371 6 I HN 0.189 nan 8.210 nan 0.000 0.468 7 V N 5.399 125.167 119.914 -0.243 0.000 2.394 7 V HA 0.539 4.654 4.120 -0.009 0.000 0.282 7 V C 0.640 176.617 176.094 -0.195 0.000 1.031 7 V CA -0.541 61.493 62.300 -0.444 0.000 0.881 7 V CB 1.292 32.755 31.823 -0.599 0.000 0.982 7 V HN 0.891 nan 8.190 nan 0.000 0.451 8 G N 5.998 114.675 108.800 -0.206 0.000 2.437 8 G HA2 0.694 4.648 3.960 -0.009 0.000 0.315 8 G HA3 0.694 4.648 3.960 -0.009 0.000 0.315 8 G C -0.772 173.821 174.900 -0.512 0.000 1.210 8 G CA -0.427 44.602 45.100 -0.117 0.000 0.943 8 G HN 0.800 nan 8.290 nan 0.000 0.471 9 L N 0.158 121.288 121.223 -0.154 0.000 2.327 9 L HA 0.987 5.322 4.340 -0.009 0.000 0.258 9 L C -1.075 175.994 176.870 0.331 0.000 1.024 9 L CA -0.907 53.938 54.840 0.009 0.000 0.825 9 L CB 2.178 44.264 42.059 0.045 0.000 1.386 9 L HN 0.308 nan 8.230 nan 0.000 0.417 10 T N 1.013 115.763 114.554 0.327 0.000 3.011 10 T HA 0.512 4.857 4.350 -0.009 0.000 0.303 10 T C -2.768 171.998 174.700 0.109 0.000 0.997 10 T CA -0.807 61.407 62.100 0.190 0.000 1.007 10 T CB 1.947 70.874 68.868 0.098 0.000 1.017 10 T HN 0.509 nan 8.240 nan 0.000 0.443 11 P HA 0.393 nan 4.420 nan 0.000 0.275 11 P C 0.254 177.577 177.300 0.039 0.000 1.227 11 P CA -0.416 62.720 63.100 0.060 0.000 0.781 11 P CB 1.308 33.043 31.700 0.059 0.000 0.906 12 K N 0.631 121.049 120.400 0.029 0.000 2.831 12 K HA 0.118 4.433 4.320 -0.009 0.000 0.251 12 K C 0.018 176.628 176.600 0.016 0.000 1.221 12 K CA -0.080 56.217 56.287 0.016 0.000 0.976 12 K CB -0.190 32.314 32.500 0.008 0.000 1.745 12 K HN 0.352 nan 8.250 nan 0.000 0.414 13 D N 1.034 121.442 120.400 0.014 0.000 2.365 13 D HA 0.214 4.849 4.640 -0.009 0.000 0.237 13 D C 0.480 176.795 176.300 0.025 0.000 1.190 13 D CA -0.087 53.922 54.000 0.015 0.000 0.867 13 D CB 1.506 42.311 40.800 0.009 0.000 1.050 13 D HN 0.367 nan 8.370 nan 0.000 0.491 14 A N 4.014 126.850 122.820 0.028 0.000 2.024 14 A HA -0.218 4.096 4.320 -0.009 0.000 0.220 14 A C 1.913 179.520 177.584 0.039 0.000 1.164 14 A CA 1.570 53.629 52.037 0.036 0.000 0.643 14 A CB -0.295 18.724 19.000 0.032 0.000 0.806 14 A HN 0.591 nan 8.150 nan 0.000 0.451 15 E N -0.110 120.108 120.200 0.030 0.000 2.107 15 E HA -0.121 4.224 4.350 -0.009 0.000 0.191 15 E C 1.957 178.579 176.600 0.037 0.000 0.982 15 E CA 1.270 57.688 56.400 0.029 0.000 0.809 15 E CB 0.010 29.723 29.700 0.020 0.000 0.756 15 E HN 0.365 nan 8.360 nan 0.000 0.459 16 K N 0.152 120.573 120.400 0.035 0.000 2.044 16 K HA 0.017 4.332 4.320 -0.009 0.000 0.204 16 K C 2.206 178.853 176.600 0.078 0.000 1.049 16 K CA 0.454 56.766 56.287 0.041 0.000 0.945 16 K CB -0.705 31.804 32.500 0.016 0.000 0.724 16 K HN 0.238 nan 8.250 nan 0.000 0.440 17 L N 1.513 122.782 121.223 0.076 0.000 2.151 17 L HA -0.285 4.050 4.340 -0.009 0.000 0.215 17 L C 2.674 179.645 176.870 0.168 0.000 1.084 17 L CA 1.553 56.469 54.840 0.127 0.000 0.764 17 L CB -0.206 41.913 42.059 0.100 0.000 0.891 17 L HN 0.379 nan 8.230 nan 0.000 0.435 18 Q N -0.449 119.418 119.800 0.110 0.000 2.049 18 Q HA -0.228 4.107 4.340 -0.009 0.000 0.198 18 Q C 2.101 178.157 176.000 0.092 0.000 0.971 18 Q CA 1.612 57.469 55.803 0.091 0.000 0.833 18 Q CB 0.039 28.813 28.738 0.060 0.000 0.896 18 Q HN 0.646 nan 8.270 nan 0.000 0.434 19 Q N -0.934 118.921 119.800 0.092 0.000 2.119 19 Q HA -0.187 4.148 4.340 -0.009 0.000 0.201 19 Q C 1.822 177.886 176.000 0.106 0.000 0.972 19 Q CA 1.420 57.269 55.803 0.077 0.000 0.847 19 Q CB -0.289 28.484 28.738 0.059 0.000 0.903 19 Q HN 0.382 nan 8.270 nan 0.000 0.433 20 Y N 1.178 121.489 120.300 0.017 0.000 2.145 20 Y HA -0.131 4.414 4.550 -0.007 0.000 0.286 20 Y C 2.296 178.235 175.900 0.065 0.000 1.145 20 Y CA 1.729 59.845 58.100 0.027 0.000 1.148 20 Y CB -0.774 37.709 38.460 0.038 0.000 0.981 20 Y HN 0.064 nan 8.280 nan 0.000 0.507 21 G N -0.092 108.766 108.800 0.098 0.000 2.507 21 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.221 21 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.221 21 G C 1.705 176.582 174.900 -0.039 0.000 1.119 21 G CA 1.139 46.248 45.100 0.014 0.000 0.751 21 G HN 0.635 nan 8.290 nan 0.000 0.574 22 A N -0.273 122.537 122.820 -0.017 0.000 2.021 22 A HA 0.213 4.528 4.320 -0.009 0.000 0.216 22 A C 2.425 179.992 177.584 -0.029 0.000 1.163 22 A CA 0.732 52.761 52.037 -0.013 0.000 0.676 22 A CB -0.052 18.952 19.000 0.006 0.000 0.818 22 A HN 0.220 nan 8.150 nan 0.000 0.453 23 R N -0.495 119.970 120.500 -0.060 0.000 2.210 23 R HA 0.084 4.419 4.340 -0.009 0.000 0.203 23 R C 1.890 178.165 176.300 -0.041 0.000 1.010 23 R CA 0.940 57.011 56.100 -0.048 0.000 1.008 23 R CB -0.556 29.714 30.300 -0.050 0.000 0.923 23 R HN 0.419 nan 8.270 nan 0.000 0.469 24 V N 1.552 121.397 119.914 -0.114 0.000 2.229 24 V HA -0.228 3.887 4.120 -0.009 0.000 0.243 24 V C 2.577 178.742 176.094 0.117 0.000 1.042 24 V CA 1.924 64.227 62.300 0.005 0.000 1.000 24 V CB -1.066 30.684 31.823 -0.123 0.000 0.637 24 V HN 0.277 nan 8.190 nan 0.000 0.446 25 A N 0.748 123.595 122.820 0.045 0.000 1.887 25 A HA -0.406 3.908 4.320 -0.009 0.000 0.225 25 A C 2.409 180.046 177.584 0.087 0.000 1.464 25 A CA 3.482 55.546 52.037 0.044 0.000 0.717 25 A CB -1.513 17.495 19.000 0.014 0.000 0.848 25 A HN 0.597 nan 8.150 nan 0.000 0.477 26 S N -0.645 115.104 115.700 0.083 0.000 2.400 26 S HA -0.263 4.202 4.470 -0.009 0.000 0.234 26 S C 1.981 176.688 174.600 0.177 0.000 1.049 26 S CA 2.298 60.558 58.200 0.101 0.000 1.039 26 S CB -1.161 62.085 63.200 0.077 0.000 0.856 26 S HN 1.056 nan 8.310 nan 0.000 0.465 27 T N 0.018 114.731 114.554 0.265 0.000 3.055 27 T HA 0.211 4.556 4.350 -0.009 0.000 0.265 27 T C 1.614 176.677 174.700 0.605 0.000 1.111 27 T CA 0.344 62.701 62.100 0.428 0.000 1.118 27 T CB -0.435 68.725 68.868 0.486 0.000 0.909 27 T HN 0.307 nan 8.240 nan 0.000 0.501 28 L N 0.917 122.357 121.223 0.362 0.000 2.044 28 L HA 0.163 4.498 4.340 -0.009 0.000 0.205 28 L C 3.354 180.330 176.870 0.176 0.000 1.075 28 L CA 1.080 55.984 54.840 0.106 0.000 0.747 28 L CB -0.869 41.095 42.059 -0.158 0.000 0.903 28 L HN 0.345 nan 8.230 nan 0.000 0.435 29 A N 0.255 123.151 122.820 0.127 0.000 1.997 29 A HA -0.313 4.002 4.320 -0.009 0.000 0.221 29 A C 2.370 180.009 177.584 0.092 0.000 1.172 29 A CA 2.309 54.391 52.037 0.074 0.000 0.645 29 A CB -0.557 18.474 19.000 0.052 0.000 0.813 29 A HN 0.388 nan 8.150 nan 0.000 0.454 30 K N -1.715 118.784 120.400 0.165 0.000 2.155 30 K HA -0.087 4.228 4.320 -0.009 0.000 0.203 30 K C 0.395 176.869 176.600 -0.209 0.000 1.052 30 K CA 1.186 57.448 56.287 -0.042 0.000 0.948 30 K CB -0.145 32.306 32.500 -0.082 0.000 0.728 30 K HN 0.627 nan 8.250 nan 0.000 0.448 31 Y N 0.518 120.923 120.300 0.176 0.000 2.708 31 Y HA 0.251 4.796 4.550 -0.008 0.000 0.287 31 Y C 0.027 176.029 175.900 0.169 0.000 1.145 31 Y CA -0.595 57.633 58.100 0.213 0.000 1.249 31 Y CB 0.623 39.290 38.460 0.344 0.000 1.152 31 Y HN -0.093 nan 8.280 nan 0.000 0.532 32 S N 0.525 116.312 115.700 0.145 0.000 3.486 32 S HA -0.200 4.265 4.470 -0.009 0.000 0.371 32 S C 0.921 175.445 174.600 -0.127 0.000 1.001 32 S CA 0.385 58.594 58.200 0.016 0.000 1.164 32 S CB -1.328 61.883 63.200 0.018 0.000 0.911 32 S HN 0.791 nan 8.310 nan 0.000 0.472 33 G N 0.277 108.923 108.800 -0.256 0.000 2.476 33 G HA2 0.547 4.502 3.960 -0.009 0.000 0.269 33 G HA3 0.547 4.502 3.960 -0.009 0.000 0.269 33 G C -0.357 174.173 174.900 -0.617 0.000 1.195 33 G CA -0.487 44.066 45.100 -0.911 0.000 0.843 33 G HN 0.439 nan 8.290 nan 0.000 0.545 34 E N -0.087 119.693 120.200 -0.699 0.000 2.335 34 E HA 0.225 4.570 4.350 -0.009 0.000 0.280 34 E C -1.149 175.240 176.600 -0.352 0.000 0.918 34 E CA -0.780 55.384 56.400 -0.394 0.000 0.765 34 E CB 2.744 32.285 29.700 -0.266 0.000 1.218 34 E HN 0.251 nan 8.360 nan 0.000 0.425 35 V N 4.333 124.111 119.914 -0.226 0.000 2.397 35 V HA -0.043 4.072 4.120 -0.009 0.000 0.262 35 V C 1.167 177.203 176.094 -0.098 0.000 1.047 35 V CA 0.274 62.486 62.300 -0.147 0.000 1.003 35 V CB 0.379 32.148 31.823 -0.091 0.000 1.037 35 V HN 0.688 nan 8.190 nan 0.000 0.480 36 L N 6.467 127.646 121.223 -0.073 0.000 2.027 36 L HA 0.139 4.474 4.340 -0.009 0.000 0.206 36 L C 0.678 177.536 176.870 -0.020 0.000 1.074 36 L CA 1.956 56.781 54.840 -0.025 0.000 0.745 36 L CB 0.313 42.396 42.059 0.040 0.000 0.898 36 L HN 0.498 nan 8.230 nan 0.000 0.433 37 V N -1.020 118.883 119.914 -0.018 0.000 3.236 37 V HA 0.456 4.571 4.120 -0.009 0.000 0.287 37 V C -1.853 174.233 176.094 -0.013 0.000 1.491 37 V CA -0.580 61.710 62.300 -0.017 0.000 1.037 37 V CB 2.184 33.996 31.823 -0.018 0.000 1.160 37 V HN 0.476 nan 8.190 nan 0.000 0.453 38 K N 3.088 123.483 120.400 -0.008 0.000 2.551 38 K HA 0.975 5.290 4.320 -0.009 0.000 0.269 38 K C -0.522 176.080 176.600 0.004 0.000 0.949 38 K CA -0.192 56.096 56.287 0.002 0.000 0.849 38 K CB 2.225 34.733 32.500 0.014 0.000 1.411 38 K HN 1.847 nan 8.250 nan 0.000 0.432 39 G N 0.033 108.840 108.800 0.011 0.000 2.337 39 G HA2 0.180 4.135 3.960 -0.009 0.000 0.298 39 G HA3 0.180 4.135 3.960 -0.009 0.000 0.298 39 G C -1.481 173.430 174.900 0.018 0.000 1.335 39 G CA -0.574 44.534 45.100 0.014 0.000 0.875 39 G HN 0.650 nan 8.290 nan 0.000 0.579 40 S N -1.505 114.207 115.700 0.021 0.000 2.568 40 S HA 0.427 4.892 4.470 -0.009 0.000 0.282 40 S C 0.373 174.977 174.600 0.006 0.000 1.338 40 S CA -0.204 58.012 58.200 0.027 0.000 1.045 40 S CB 0.777 63.992 63.200 0.026 0.000 0.873 40 S HN 1.217 nan 8.310 nan 0.000 0.516 41 V N 4.886 124.808 119.914 0.015 0.000 2.394 41 V HA 0.373 4.488 4.120 -0.009 0.000 0.282 41 V C 0.251 176.334 176.094 -0.019 0.000 1.031 41 V CA -0.514 61.766 62.300 -0.034 0.000 0.881 41 V CB 1.352 33.141 31.823 -0.056 0.000 0.982 41 V HN 0.934 nan 8.190 nan 0.000 0.451 42 E N 4.430 124.607 120.200 -0.039 0.000 2.134 42 E HA 0.275 4.620 4.350 -0.009 0.000 0.278 42 E C -0.632 175.947 176.600 -0.036 0.000 0.959 42 E CA -0.822 55.564 56.400 -0.022 0.000 0.783 42 E CB 0.943 30.634 29.700 -0.016 0.000 1.095 42 E HN 0.525 nan 8.360 nan 0.000 0.399 43 Q N 4.105 123.897 119.800 -0.012 0.000 2.271 43 Q HA 0.046 4.381 4.340 -0.009 0.000 0.273 43 Q C 0.664 176.665 176.000 0.002 0.000 1.051 43 Q CA 0.446 56.244 55.803 -0.008 0.000 0.901 43 Q CB 1.112 29.860 28.738 0.017 0.000 1.174 43 Q HN 0.764 nan 8.270 nan 0.000 0.385 44 L N 1.753 122.981 121.223 0.008 0.000 2.316 44 L HA 0.126 4.461 4.340 -0.009 0.000 0.207 44 L C 0.941 177.879 176.870 0.113 0.000 1.070 44 L CA 0.421 55.284 54.840 0.039 0.000 0.820 44 L CB 0.330 42.402 42.059 0.022 0.000 0.992 44 L HN 0.631 nan 8.230 nan 0.000 0.466 45 H N -1.239 117.825 119.070 -0.009 0.000 3.068 45 H HA 0.356 4.909 4.556 -0.005 0.000 0.342 45 H C -0.149 175.191 175.328 0.020 0.000 1.284 45 H CA 0.207 56.257 56.048 0.004 0.000 1.181 45 H CB 1.664 31.426 29.762 -0.000 0.000 1.898 45 H HN 0.161 nan 8.280 nan 0.000 0.540 46 G N 2.684 110.947 108.800 -0.894 0.000 2.601 46 G HA2 -0.237 3.718 3.960 -0.009 0.000 0.252 46 G HA3 -0.237 3.718 3.960 -0.009 0.000 0.252 46 G C -0.959 173.842 174.900 -0.166 0.000 1.294 46 G CA 0.172 44.939 45.100 -0.555 0.000 0.912 46 G HN 0.713 nan 8.290 nan 0.000 0.574 47 K N -1.054 119.315 120.400 -0.051 0.000 2.259 47 K HA 0.681 4.996 4.320 -0.009 0.000 0.249 47 K C -1.461 175.239 176.600 0.167 0.000 0.942 47 K CA -0.603 55.705 56.287 0.034 0.000 0.816 47 K CB 2.034 34.535 32.500 0.002 0.000 1.155 47 K HN 0.604 nan 8.250 nan 0.000 0.428 48 F N 1.813 121.757 119.950 -0.010 0.000 2.991 48 F HA 0.160 4.683 4.527 -0.007 0.000 0.355 48 F C 0.322 176.135 175.800 0.023 0.000 1.262 48 F CA -0.328 57.687 58.000 0.024 0.000 1.127 48 F CB 1.298 40.317 39.000 0.032 0.000 1.447 48 F HN 0.654 nan 8.300 nan 0.000 0.584 49 E N 3.263 123.192 120.200 -0.452 0.000 2.478 49 E HA -0.060 4.284 4.350 -0.009 0.000 0.198 49 E C 0.325 176.587 176.600 -0.564 0.000 1.046 49 E CA 0.501 56.656 56.400 -0.409 0.000 0.870 49 E CB 0.124 29.606 29.700 -0.364 0.000 0.818 49 E HN 0.548 nan 8.360 nan 0.000 0.527 50 H N -0.945 117.728 119.070 -0.661 0.000 2.760 50 H HA 0.290 4.844 4.556 -0.004 0.000 0.301 50 H C 0.929 176.332 175.328 0.124 0.000 1.498 50 H CA -0.331 55.562 56.048 -0.257 0.000 1.525 50 H CB 1.225 30.817 29.762 -0.283 0.000 1.771 50 H HN -0.140 nan 8.280 nan 0.000 0.827 51 K N -0.463 120.126 120.400 0.314 0.000 2.436 51 K HA 0.359 4.674 4.320 -0.009 0.000 0.198 51 K C 0.080 176.815 176.600 0.225 0.000 1.174 51 K CA 0.060 56.487 56.287 0.233 0.000 0.951 51 K CB 1.395 33.974 32.500 0.131 0.000 1.040 51 K HN 0.469 nan 8.250 nan 0.000 0.536 52 A N 1.047 124.011 122.820 0.240 0.000 2.532 52 A HA 0.581 4.896 4.320 -0.009 0.000 0.290 52 A C -1.475 176.196 177.584 0.145 0.000 1.143 52 A CA -0.709 51.416 52.037 0.147 0.000 0.728 52 A CB 1.549 20.609 19.000 0.100 0.000 1.317 52 A HN -0.025 nan 8.150 nan 0.000 0.414 53 Q N -0.158 119.674 119.800 0.053 0.000 2.397 53 Q HA 0.636 4.970 4.340 -0.009 0.000 0.275 53 Q C -1.465 174.531 176.000 -0.006 0.000 1.090 53 Q CA -0.841 54.972 55.803 0.017 0.000 0.809 53 Q CB 2.476 31.191 28.738 -0.038 0.000 1.362 53 Q HN 0.486 nan 8.270 nan 0.000 0.431 54 V N 2.025 121.921 119.914 -0.030 0.000 2.715 54 V HA 0.565 4.680 4.120 -0.009 0.000 0.310 54 V C -0.483 175.593 176.094 -0.031 0.000 1.054 54 V CA -0.712 61.574 62.300 -0.023 0.000 0.928 54 V CB 2.077 33.899 31.823 -0.002 0.000 1.007 54 V HN 0.625 nan 8.190 nan 0.000 0.437 55 I N 4.565 125.130 120.570 -0.009 0.000 2.411 55 I HA 0.418 4.582 4.170 -0.009 0.000 0.284 55 I C -0.717 175.415 176.117 0.024 0.000 1.012 55 I CA -0.221 61.095 61.300 0.027 0.000 1.119 55 I CB 1.380 39.402 38.000 0.036 0.000 1.261 55 I HN 0.300 nan 8.210 nan 0.000 0.448 56 L N 6.817 128.059 121.223 0.032 0.000 2.307 56 L HA 0.532 4.867 4.340 -0.009 0.000 0.282 56 L C 0.037 176.856 176.870 -0.085 0.000 1.051 56 L CA -0.537 54.244 54.840 -0.098 0.000 0.804 56 L CB 1.430 43.425 42.059 -0.106 0.000 1.197 56 L HN 0.637 nan 8.230 nan 0.000 0.431 57 E N 2.217 122.180 120.200 -0.396 0.000 2.256 57 E HA 0.733 5.078 4.350 -0.009 0.000 0.267 57 E C -1.614 174.547 176.600 -0.731 0.000 0.892 57 E CA -0.675 55.438 56.400 -0.478 0.000 0.775 57 E CB 2.130 31.564 29.700 -0.444 0.000 1.207 57 E HN 0.330 nan 8.360 nan 0.000 0.420 58 F N 0.394 120.128 119.950 -0.361 0.000 2.626 58 F HA 0.355 4.877 4.527 -0.009 0.000 0.311 58 F C -2.015 173.673 175.800 -0.186 0.000 1.088 58 F CA -2.462 55.412 58.000 -0.210 0.000 0.949 58 F CB 2.307 41.228 39.000 -0.132 0.000 1.322 58 F HN 0.336 nan 8.300 nan 0.000 0.461 59 P HA -0.016 nan 4.420 nan 0.000 0.230 59 P C -0.403 176.924 177.300 0.046 0.000 1.158 59 P CA 0.914 64.035 63.100 0.035 0.000 0.769 59 P CB 0.200 31.927 31.700 0.045 0.000 0.807 60 S N -3.206 112.539 115.700 0.075 0.000 2.578 60 S HA 0.294 4.759 4.470 -0.009 0.000 0.272 60 S C 0.691 175.314 174.600 0.039 0.000 1.145 60 S CA -0.975 57.256 58.200 0.051 0.000 0.835 60 S CB 1.147 64.378 63.200 0.053 0.000 1.104 60 S HN -0.121 nan 8.310 nan 0.000 0.458 61 R N 1.139 121.654 120.500 0.025 0.000 2.091 61 R HA -0.155 4.179 4.340 -0.009 0.000 0.238 61 R C 1.922 178.235 176.300 0.022 0.000 1.136 61 R CA 2.336 58.444 56.100 0.014 0.000 0.959 61 R CB -0.570 29.738 30.300 0.014 0.000 0.856 61 R HN 0.922 nan 8.270 nan 0.000 0.437 62 E N -0.329 119.894 120.200 0.038 0.000 2.274 62 E HA -0.153 4.192 4.350 -0.009 0.000 0.194 62 E C 1.031 177.716 176.600 0.143 0.000 0.996 62 E CA 1.303 57.750 56.400 0.078 0.000 0.840 62 E CB -0.003 29.725 29.700 0.048 0.000 0.772 62 E HN 0.322 nan 8.360 nan 0.000 0.491 63 D N 0.955 121.422 120.400 0.113 0.000 2.137 63 D HA -0.020 4.614 4.640 -0.009 0.000 0.202 63 D C 1.995 178.261 176.300 -0.056 0.000 0.970 63 D CA 1.353 55.472 54.000 0.197 0.000 0.837 63 D CB -0.106 40.850 40.800 0.260 0.000 0.981 63 D HN 0.349 nan 8.370 nan 0.000 0.475 64 A N 0.466 123.014 122.820 -0.452 0.000 1.902 64 A HA -0.228 4.087 4.320 -0.009 0.000 0.217 64 A C 2.174 179.585 177.584 -0.288 0.000 1.181 64 A CA 1.272 52.653 52.037 -1.093 0.000 0.623 64 A CB -1.050 17.449 19.000 -0.834 0.000 0.818 64 A HN 0.342 nan 8.150 nan 0.000 0.443 65 Y N 1.134 121.345 120.300 -0.147 0.000 2.200 65 Y HA -0.189 4.356 4.550 -0.009 0.000 0.290 65 Y C 2.208 178.156 175.900 0.081 0.000 1.137 65 Y CA 2.042 60.149 58.100 0.012 0.000 1.163 65 Y CB -0.167 38.282 38.460 -0.018 0.000 0.988 65 Y HN 0.316 nan 8.280 nan 0.000 0.518 66 N N -0.269 118.528 118.700 0.161 0.000 2.188 66 N HA -0.210 4.525 4.740 -0.009 0.000 0.184 66 N C 1.482 176.805 175.510 -0.311 0.000 1.018 66 N CA 1.487 54.585 53.050 0.080 0.000 0.858 66 N CB -1.074 37.610 38.487 0.329 0.000 0.989 66 N HN 0.658 nan 8.380 nan 0.000 0.426 67 W N 1.223 122.102 121.300 -0.702 0.000 2.332 67 W HA -0.233 4.421 4.660 -0.010 0.000 0.321 67 W C 2.237 178.447 176.519 -0.516 0.000 1.219 67 W CA 1.310 58.101 57.345 -0.923 0.000 1.277 67 W CB -1.049 28.106 29.460 -0.509 0.000 1.161 67 W HN 0.115 nan 8.180 nan 0.000 0.476 68 Y N 0.270 120.126 120.300 -0.740 0.000 2.384 68 Y HA -0.258 4.286 4.550 -0.009 0.000 0.289 68 Y C 1.765 177.194 175.900 -0.785 0.000 1.152 68 Y CA 2.542 59.967 58.100 -1.125 0.000 1.258 68 Y CB -0.610 37.473 38.460 -0.628 0.000 0.979 68 Y HN 0.106 nan 8.280 nan 0.000 0.549 69 H N -1.220 117.571 119.070 -0.464 0.000 2.586 69 H HA 0.212 4.763 4.556 -0.008 0.000 0.273 69 H C 0.848 176.011 175.328 -0.275 0.000 0.997 69 H CA 0.316 56.154 56.048 -0.350 0.000 1.177 69 H CB -0.039 29.507 29.762 -0.359 0.000 1.471 69 H HN 0.121 nan 8.280 nan 0.000 0.538 70 S N 0.281 115.821 115.700 -0.267 0.000 2.568 70 S HA -0.046 4.419 4.470 -0.009 0.000 0.282 70 S C 1.260 175.793 174.600 -0.111 0.000 1.338 70 S CA -0.398 57.716 58.200 -0.144 0.000 1.045 70 S CB 1.276 64.355 63.200 -0.202 0.000 0.873 70 S HN 0.438 nan 8.310 nan 0.000 0.516 71 E N 1.694 121.876 120.200 -0.029 0.000 2.051 71 E HA -0.191 4.154 4.350 -0.009 0.000 0.192 71 E C 2.120 178.675 176.600 -0.074 0.000 0.991 71 E CA 1.501 57.871 56.400 -0.049 0.000 0.799 71 E CB -0.157 29.538 29.700 -0.009 0.000 0.748 71 E HN 0.896 nan 8.360 nan 0.000 0.449 72 E N 0.632 120.819 120.200 -0.023 0.000 2.118 72 E HA -0.241 4.104 4.350 -0.009 0.000 0.195 72 E C 1.964 178.512 176.600 -0.087 0.000 0.992 72 E CA 1.202 57.590 56.400 -0.019 0.000 0.804 72 E CB -0.623 29.115 29.700 0.063 0.000 0.741 72 E HN 0.444 nan 8.360 nan 0.000 0.458 73 Y N 1.720 121.848 120.300 -0.286 0.000 2.365 73 Y HA -0.022 4.523 4.550 -0.009 0.000 0.293 73 Y C 2.389 178.014 175.900 -0.458 0.000 1.119 73 Y CA 1.183 59.015 58.100 -0.447 0.000 1.203 73 Y CB 0.168 38.084 38.460 -0.907 0.000 1.026 73 Y HN -0.128 nan 8.280 nan 0.000 0.549 74 Q N 0.123 119.654 119.800 -0.449 0.000 2.167 74 Q HA -0.111 4.224 4.340 -0.009 0.000 0.202 74 Q C 2.386 178.141 176.000 -0.409 0.000 0.970 74 Q CA 1.168 56.683 55.803 -0.480 0.000 0.855 74 Q CB -0.514 28.035 28.738 -0.316 0.000 0.911 74 Q HN 0.595 nan 8.270 nan 0.000 0.438 75 A N 0.558 123.197 122.820 -0.302 0.000 2.186 75 A HA -0.108 4.207 4.320 -0.009 0.000 0.219 75 A C 1.899 179.339 177.584 -0.241 0.000 1.159 75 A CA 0.873 52.779 52.037 -0.219 0.000 0.680 75 A CB -0.415 18.499 19.000 -0.144 0.000 0.787 75 A HN 0.305 nan 8.150 nan 0.000 0.467 76 L N -1.319 119.676 121.223 -0.381 0.000 2.513 76 L HA 0.148 4.483 4.340 -0.009 0.000 0.222 76 L C 1.983 178.680 176.870 -0.287 0.000 1.096 76 L CA 0.034 54.699 54.840 -0.291 0.000 0.857 76 L CB -0.262 41.614 42.059 -0.305 0.000 1.026 76 L HN 0.304 nan 8.230 nan 0.000 0.469 77 I N -0.346 119.962 120.570 -0.437 0.000 2.208 77 I HA -0.291 3.874 4.170 -0.009 0.000 0.245 77 I C 2.671 178.647 176.117 -0.236 0.000 1.097 77 I CA 0.985 62.059 61.300 -0.377 0.000 1.363 77 I CB -0.352 37.410 38.000 -0.395 0.000 1.051 77 I HN 0.183 nan 8.210 nan 0.000 0.413 78 S N 0.271 115.859 115.700 -0.187 0.000 2.393 78 S HA -0.337 4.128 4.470 -0.009 0.000 0.235 78 S C 2.168 176.703 174.600 -0.108 0.000 1.061 78 S CA 2.762 60.886 58.200 -0.126 0.000 1.129 78 S CB -0.529 62.610 63.200 -0.101 0.000 1.011 78 S HN 0.685 nan 8.310 nan 0.000 0.436 79 T N 0.289 114.788 114.554 -0.093 0.000 3.043 79 T HA 0.063 4.408 4.350 -0.009 0.000 0.263 79 T C 1.756 176.397 174.700 -0.099 0.000 1.094 79 T CA 0.965 63.030 62.100 -0.058 0.000 1.127 79 T CB -0.209 68.655 68.868 -0.008 0.000 0.905 79 T HN 0.353 nan 8.240 nan 0.000 0.490 80 R N 0.714 121.090 120.500 -0.206 0.000 2.083 80 R HA -0.127 4.208 4.340 -0.009 0.000 0.237 80 R C 1.659 177.784 176.300 -0.293 0.000 1.137 80 R CA 2.210 58.007 56.100 -0.505 0.000 0.951 80 R CB -0.425 29.418 30.300 -0.761 0.000 0.851 80 R HN 0.393 nan 8.270 nan 0.000 0.434 81 D N 0.440 120.724 120.400 -0.192 0.000 2.224 81 D HA -0.106 4.529 4.640 -0.009 0.000 0.205 81 D C 1.932 178.189 176.300 -0.071 0.000 0.965 81 D CA 0.781 54.716 54.000 -0.109 0.000 0.852 81 D CB -0.028 40.718 40.800 -0.090 0.000 0.947 81 D HN 0.305 nan 8.370 nan 0.000 0.494 82 L N 0.425 121.606 121.223 -0.071 0.000 2.217 82 L HA 0.059 4.394 4.340 -0.009 0.000 0.211 82 L C 1.689 178.539 176.870 -0.032 0.000 1.107 82 L CA 0.387 55.202 54.840 -0.042 0.000 0.783 82 L CB -0.431 41.608 42.059 -0.034 0.000 0.919 82 L HN -0.036 nan 8.230 nan 0.000 0.442 86 S N 1.005 116.810 115.700 0.176 0.000 2.569 86 S HA 0.800 5.264 4.470 -0.009 0.000 0.280 86 S C -0.866 173.783 174.600 0.080 0.000 1.111 86 S CA -0.981 57.274 58.200 0.092 0.000 0.887 86 S CB 2.646 66.052 63.200 0.342 0.000 1.095 86 S HN 0.397 nan 8.310 nan 0.000 0.476 87 Q N 0.649 120.396 119.800 -0.089 0.000 2.353 87 Q HA 0.668 5.003 4.340 -0.009 0.000 0.268 87 Q C -1.900 174.162 176.000 0.103 0.000 1.045 87 Q CA -0.806 55.023 55.803 0.043 0.000 0.811 87 Q CB 1.372 30.065 28.738 -0.075 0.000 1.305 87 Q HN 0.680 nan 8.270 nan 0.000 0.447 88 F N 1.971 121.907 119.950 -0.023 0.000 2.500 88 F HA 0.300 4.822 4.527 -0.010 0.000 0.349 88 F C -0.625 175.150 175.800 -0.043 0.000 1.127 88 F CA -0.792 57.199 58.000 -0.015 0.000 0.998 88 F CB 2.230 41.198 39.000 -0.053 0.000 1.237 88 F HN 0.523 nan 8.300 nan 0.000 0.439 89 Q N 4.000 123.857 119.800 0.095 0.000 2.290 89 Q HA 0.403 4.738 4.340 -0.009 0.000 0.259 89 Q C -0.833 175.219 176.000 0.087 0.000 0.941 89 Q CA -0.382 55.466 55.803 0.075 0.000 0.912 89 Q CB 2.189 30.964 28.738 0.060 0.000 1.244 89 Q HN 0.514 nan 8.270 nan 0.000 0.441 90 L N 5.541 126.810 121.223 0.077 0.000 2.272 90 L HA 0.596 4.931 4.340 -0.009 0.000 0.289 90 L C -1.094 175.833 176.870 0.093 0.000 1.032 90 L CA -0.600 54.294 54.840 0.091 0.000 0.810 90 L CB 0.398 42.501 42.059 0.072 0.000 1.205 90 L HN 0.871 nan 8.230 nan 0.000 0.422 91 I N 3.693 124.338 120.570 0.125 0.000 2.436 91 I HA 0.918 5.083 4.170 -0.009 0.000 0.289 91 I C -0.316 175.892 176.117 0.151 0.000 1.010 91 I CA -0.078 61.293 61.300 0.119 0.000 1.098 91 I CB 1.846 39.908 38.000 0.102 0.000 1.266 91 I HN 0.680 nan 8.210 nan 0.000 0.434 92 G N 0.000 108.865 108.800 0.108 0.000 5.446 92 G HA2 0.000 3.955 3.960 -0.009 0.000 0.244 92 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 92 G CA 0.000 45.162 45.100 0.104 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925