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 1gxu_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTSCGVQLRI RGKVQGVGFR PFVWQLAQQL NLHGDVCNDG DGVEVRLRED DATA SEQUENCE PEVFLVQLYQ HCPPLARIDS VEREPFIWSA LPTEFTIR 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.525 175.510 0.025 0.000 1.280 4 N CA 0.000 53.057 53.050 0.011 0.000 0.885 4 N CB 0.000 38.492 38.487 0.007 0.000 1.341 5 T N -1.033 113.539 114.554 0.030 0.000 2.868 5 T HA 0.681 5.031 4.350 -0.000 0.000 0.292 5 T C 0.199 174.919 174.700 0.033 0.000 1.028 5 T CA -0.043 62.085 62.100 0.047 0.000 1.059 5 T CB 0.469 69.358 68.868 0.036 0.000 0.991 5 T HN 1.028 nan 8.240 nan 0.000 0.531 6 S N -0.072 115.661 115.700 0.055 0.000 2.547 6 S HA 0.446 4.916 4.470 -0.000 0.000 0.270 6 S C -0.772 173.841 174.600 0.021 0.000 1.150 6 S CA -1.132 57.089 58.200 0.035 0.000 0.850 6 S CB 0.793 64.007 63.200 0.025 0.000 1.118 6 S HN 1.011 nan 8.310 nan 0.000 0.461 7 C N 2.435 121.725 119.300 -0.017 0.000 2.482 7 C HA 0.786 5.246 4.460 -0.000 0.000 0.378 7 C C 1.221 176.171 174.990 -0.067 0.000 1.284 7 C CA 0.671 59.635 59.018 -0.090 0.000 1.826 7 C CB -0.817 26.888 27.740 -0.059 0.000 2.473 7 C HN 1.050 nan 8.230 nan 0.000 0.562 8 G N 2.831 111.437 108.800 -0.323 0.000 2.820 8 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 8 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 8 G C -1.251 173.559 174.900 -0.151 0.000 1.323 8 G CA -0.288 44.637 45.100 -0.292 0.000 1.055 8 G HN 0.775 nan 8.290 nan 0.000 0.520 9 V N -0.658 119.343 119.914 0.146 0.000 2.709 9 V HA 0.633 4.753 4.120 -0.000 0.000 0.308 9 V C -0.910 175.392 176.094 0.346 0.000 1.062 9 V CA -0.784 61.657 62.300 0.235 0.000 0.901 9 V CB 1.818 33.730 31.823 0.148 0.000 1.003 9 V HN 0.815 nan 8.190 nan 0.000 0.425 10 Q N 5.576 125.517 119.800 0.235 0.000 2.316 10 Q HA 0.616 4.956 4.340 -0.000 0.000 0.264 10 Q C -1.904 174.124 176.000 0.047 0.000 0.987 10 Q CA -0.667 55.156 55.803 0.034 0.000 0.852 10 Q CB 1.817 30.438 28.738 -0.194 0.000 1.287 10 Q HN 0.801 nan 8.270 nan 0.000 0.448 11 L N 3.581 124.835 121.223 0.052 0.000 2.329 11 L HA 0.614 4.954 4.340 -0.000 0.000 0.279 11 L C -0.245 176.664 176.870 0.064 0.000 1.014 11 L CA -0.734 54.156 54.840 0.082 0.000 0.814 11 L CB 1.885 44.029 42.059 0.141 0.000 1.257 11 L HN 0.533 nan 8.230 nan 0.000 0.424 12 R N 3.630 124.163 120.500 0.055 0.000 2.337 12 R HA 0.615 4.955 4.340 -0.000 0.000 0.319 12 R C -1.313 175.011 176.300 0.040 0.000 0.954 12 R CA -0.361 55.760 56.100 0.035 0.000 0.840 12 R CB 0.853 31.158 30.300 0.009 0.000 1.164 12 R HN 0.594 nan 8.270 nan 0.000 0.472 13 I N 4.777 125.368 120.570 0.036 0.000 2.330 13 I HA 0.438 4.608 4.170 -0.000 0.000 0.289 13 I C 0.088 176.158 176.117 -0.078 0.000 1.001 13 I CA -0.628 60.672 61.300 -0.000 0.000 1.193 13 I CB 1.608 39.645 38.000 0.061 0.000 1.345 13 I HN 0.459 nan 8.210 nan 0.000 0.461 14 R N 3.984 124.440 120.500 -0.074 0.000 2.778 14 R HA 0.889 5.229 4.340 -0.000 0.000 0.277 14 R C 0.084 176.322 176.300 -0.102 0.000 0.977 14 R CA -0.736 55.312 56.100 -0.086 0.000 0.950 14 R CB 2.304 32.581 30.300 -0.040 0.000 1.165 14 R HN 0.868 nan 8.270 nan 0.000 0.474 15 G N 1.214 109.947 108.800 -0.112 0.000 2.366 15 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.190 15 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.190 15 G C -1.509 173.324 174.900 -0.111 0.000 1.299 15 G CA -0.813 44.231 45.100 -0.094 0.000 1.056 15 G HN 0.396 nan 8.290 nan 0.000 0.468 16 K N 0.962 121.299 120.400 -0.106 0.000 2.244 16 K HA 0.523 4.843 4.320 -0.000 0.000 0.263 16 K C 0.492 177.000 176.600 -0.152 0.000 1.103 16 K CA 0.147 56.380 56.287 -0.090 0.000 0.966 16 K CB 0.392 32.866 32.500 -0.043 0.000 1.429 16 K HN 1.122 nan 8.250 nan 0.000 0.434 17 V N 1.229 121.015 119.914 -0.214 0.000 3.172 17 V HA 0.200 4.320 4.120 -0.000 0.000 0.343 17 V C -0.856 175.149 176.094 -0.149 0.000 1.429 17 V CA -0.527 61.522 62.300 -0.419 0.000 1.149 17 V CB -0.331 31.012 31.823 -0.800 0.000 1.106 17 V HN 0.695 nan 8.190 nan 0.000 0.526 18 Q N -0.465 119.314 119.800 -0.036 0.000 2.340 18 Q HA 0.681 5.021 4.340 -0.000 0.000 0.276 18 Q C 0.323 176.344 176.000 0.036 0.000 1.048 18 Q CA -0.422 55.396 55.803 0.026 0.000 0.832 18 Q CB 1.694 30.435 28.738 0.005 0.000 1.373 18 Q HN 1.179 nan 8.270 nan 0.000 0.409 19 G N 1.068 109.901 108.800 0.056 0.000 2.143 19 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.248 19 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.248 19 G C 0.363 175.296 174.900 0.056 0.000 0.991 19 G CA 0.622 45.750 45.100 0.046 0.000 0.689 19 G HN 1.497 nan 8.290 nan 0.000 0.522 20 V N -4.164 115.805 119.914 0.091 0.000 3.337 20 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 20 V C 1.573 177.735 176.094 0.113 0.000 1.505 20 V CA 1.039 63.395 62.300 0.094 0.000 1.072 20 V CB 0.178 32.063 31.823 0.103 0.000 0.929 20 V HN 2.147 nan 8.190 nan 0.000 0.455 21 G N 0.395 109.274 108.800 0.131 0.000 2.137 21 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.237 21 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.237 21 G C 0.233 175.251 174.900 0.196 0.000 1.002 21 G CA 0.606 45.785 45.100 0.131 0.000 0.702 21 G HN 0.565 nan 8.290 nan 0.000 0.515 22 F N 0.509 120.538 119.950 0.132 0.000 2.128 22 F HA 0.117 4.644 4.527 -0.000 0.000 0.295 22 F C 2.820 178.782 175.800 0.270 0.000 1.100 22 F CA 2.113 60.241 58.000 0.213 0.000 1.260 22 F CB -0.119 38.971 39.000 0.150 0.000 1.009 22 F HN 0.196 nan 8.300 nan 0.000 0.476 23 R N -0.120 120.593 120.500 0.354 0.000 2.091 23 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 23 R C -0.567 175.886 176.300 0.254 0.000 1.136 23 R CA 1.943 58.218 56.100 0.291 0.000 0.959 23 R CB -1.855 28.583 30.300 0.229 0.000 0.856 23 R HN 0.275 nan 8.270 nan 0.000 0.437 24 P HA -0.168 nan 4.420 nan 0.000 0.217 24 P C 0.963 178.418 177.300 0.259 0.000 1.150 24 P CA 0.974 64.192 63.100 0.197 0.000 0.832 24 P CB -0.058 31.707 31.700 0.108 0.000 0.787 25 F N 0.490 120.450 119.950 0.016 0.000 2.102 25 F HA -0.192 4.335 4.527 0.000 0.000 0.298 25 F C 1.900 177.650 175.800 -0.082 0.000 1.105 25 F CA 1.430 59.374 58.000 -0.092 0.000 1.239 25 F CB -1.096 37.728 39.000 -0.294 0.000 0.991 25 F HN -0.297 nan 8.300 nan 0.000 0.474 26 V N -0.428 119.329 119.914 -0.261 0.000 2.295 26 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 26 V C 2.131 178.159 176.094 -0.110 0.000 1.049 26 V CA 2.069 64.237 62.300 -0.220 0.000 1.024 26 V CB -1.248 30.660 31.823 0.142 0.000 0.648 26 V HN 0.691 nan 8.190 nan 0.000 0.447 27 W N 0.849 122.129 121.300 -0.033 0.000 2.335 27 W HA -0.302 4.358 4.660 -0.000 0.000 0.311 27 W C 2.635 179.064 176.519 -0.150 0.000 1.213 27 W CA 2.235 59.586 57.345 0.010 0.000 1.274 27 W CB -0.186 29.371 29.460 0.162 0.000 1.148 27 W HN 0.233 nan 8.180 nan 0.000 0.498 28 Q N 0.323 120.180 119.800 0.096 0.000 2.119 28 Q HA -0.204 4.135 4.340 -0.000 0.000 0.201 28 Q C 2.058 177.862 176.000 -0.326 0.000 0.972 28 Q CA 1.992 57.736 55.803 -0.099 0.000 0.847 28 Q CB -0.907 27.907 28.738 0.127 0.000 0.903 28 Q HN 0.379 nan 8.270 nan 0.000 0.433 29 L N 0.164 121.154 121.223 -0.388 0.000 2.017 29 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 29 L C 2.106 178.758 176.870 -0.363 0.000 1.073 29 L CA 2.286 56.888 54.840 -0.397 0.000 0.745 29 L CB -1.305 40.399 42.059 -0.592 0.000 0.894 29 L HN 0.271 nan 8.230 nan 0.000 0.432 30 A N -1.370 121.131 122.820 -0.533 0.000 1.933 30 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 30 A C 2.120 179.320 177.584 -0.640 0.000 1.175 30 A CA 1.476 53.070 52.037 -0.739 0.000 0.628 30 A CB -0.453 17.571 19.000 -1.627 0.000 0.814 30 A HN 0.588 nan 8.150 nan 0.000 0.444 31 Q N -0.264 119.106 119.800 -0.717 0.000 2.079 31 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 31 Q C 2.138 177.914 176.000 -0.373 0.000 0.974 31 Q CA 1.793 57.229 55.803 -0.611 0.000 0.840 31 Q CB -0.478 27.767 28.738 -0.822 0.000 0.898 31 Q HN 0.837 nan 8.270 nan 0.000 0.430 32 Q N -0.006 119.604 119.800 -0.317 0.000 2.170 32 Q HA -0.036 4.304 4.340 -0.000 0.000 0.203 32 Q C 1.767 177.665 176.000 -0.169 0.000 0.976 32 Q CA 0.763 56.443 55.803 -0.205 0.000 0.858 32 Q CB 0.076 28.707 28.738 -0.178 0.000 0.907 32 Q HN 0.292 nan 8.270 nan 0.000 0.433 33 L N 0.381 121.490 121.223 -0.190 0.000 2.611 33 L HA 0.102 4.442 4.340 -0.000 0.000 0.229 33 L C 0.117 176.896 176.870 -0.152 0.000 1.137 33 L CA -0.353 54.406 54.840 -0.135 0.000 0.901 33 L CB -0.049 41.954 42.059 -0.093 0.000 1.098 33 L HN 0.260 nan 8.230 nan 0.000 0.456 34 N N 1.233 119.806 118.700 -0.212 0.000 2.714 34 N HA -0.199 4.541 4.740 -0.000 0.000 0.253 34 N C -0.731 174.600 175.510 -0.298 0.000 1.024 34 N CA 0.595 53.515 53.050 -0.217 0.000 0.726 34 N CB -1.135 37.307 38.487 -0.075 0.000 0.908 34 N HN 0.276 nan 8.380 nan 0.000 0.542 35 L N 0.263 121.220 121.223 -0.443 0.000 2.352 35 L HA 0.545 4.885 4.340 -0.000 0.000 0.269 35 L C 0.271 176.751 176.870 -0.651 0.000 1.034 35 L CA -0.879 53.723 54.840 -0.397 0.000 0.806 35 L CB 1.332 43.204 42.059 -0.312 0.000 1.244 35 L HN 0.250 nan 8.230 nan 0.000 0.447 36 H N -0.250 118.853 119.070 0.054 0.000 2.717 36 H HA 0.813 5.369 4.556 0.000 0.000 0.366 36 H C 0.220 175.616 175.328 0.113 0.000 1.132 36 H CA 0.069 56.161 56.048 0.073 0.000 1.180 36 H CB 2.075 31.777 29.762 -0.100 0.000 1.678 36 H HN 0.799 nan 8.280 nan 0.000 0.537 37 G N 1.532 110.398 108.800 0.109 0.000 2.240 37 G HA2 0.287 4.247 3.960 -0.000 0.000 0.199 37 G HA3 0.287 4.247 3.960 -0.000 0.000 0.199 37 G C -1.718 172.940 174.900 -0.403 0.000 1.342 37 G CA -0.212 44.935 45.100 0.077 0.000 1.145 37 G HN 0.887 nan 8.290 nan 0.000 0.477 38 D N -2.102 118.061 120.400 -0.395 0.000 2.639 38 D HA 0.682 5.322 4.640 -0.000 0.000 0.271 38 D C -1.240 174.880 176.300 -0.301 0.000 1.254 38 D CA -0.244 53.363 54.000 -0.654 0.000 0.810 38 D CB 1.836 42.512 40.800 -0.207 0.000 1.351 38 D HN 1.365 nan 8.370 nan 0.000 0.427 39 V N -1.015 118.808 119.914 -0.152 0.000 2.841 39 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 39 V C -1.333 174.809 176.094 0.080 0.000 1.090 39 V CA -0.397 61.972 62.300 0.116 0.000 0.930 39 V CB 1.265 33.299 31.823 0.352 0.000 1.014 39 V HN 1.252 nan 8.190 nan 0.000 0.425 40 C N 5.384 124.736 119.300 0.087 0.000 3.239 40 C HA 0.665 5.125 4.460 -0.000 0.000 0.317 40 C C -1.448 173.585 174.990 0.070 0.000 1.310 40 C CA -0.641 58.415 59.018 0.062 0.000 1.371 40 C CB 1.807 29.558 27.740 0.019 0.000 1.714 40 C HN 0.984 nan 8.230 nan 0.000 0.473 41 N N 2.027 120.761 118.700 0.057 0.000 2.511 41 N HA 0.327 5.067 4.740 -0.000 0.000 0.249 41 N C -0.294 175.225 175.510 0.015 0.000 0.971 41 N CA -0.064 53.010 53.050 0.040 0.000 0.938 41 N CB 1.257 39.773 38.487 0.049 0.000 1.131 41 N HN 0.862 nan 8.380 nan 0.000 0.505 42 D N 2.330 122.731 120.400 0.001 0.000 2.424 42 D HA 0.228 4.868 4.640 -0.000 0.000 0.220 42 D C 1.090 177.383 176.300 -0.013 0.000 1.150 42 D CA 0.090 54.084 54.000 -0.010 0.000 0.831 42 D CB -0.276 40.511 40.800 -0.022 0.000 0.981 42 D HN 0.700 nan 8.370 nan 0.000 0.500 43 G N 0.744 109.538 108.800 -0.010 0.000 2.217 43 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 43 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 43 G C 0.180 175.069 174.900 -0.018 0.000 0.990 43 G CA 0.161 45.252 45.100 -0.013 0.000 0.627 43 G HN 0.488 nan 8.290 nan 0.000 0.522 44 D N 0.455 120.842 120.400 -0.021 0.000 2.963 44 D HA 0.542 5.182 4.640 -0.000 0.000 0.361 44 D C 1.094 177.377 176.300 -0.029 0.000 1.317 44 D CA 1.314 55.300 54.000 -0.024 0.000 0.832 44 D CB -0.271 40.516 40.800 -0.022 0.000 1.135 44 D HN 1.521 nan 8.370 nan 0.000 0.476 45 G N -0.437 108.340 108.800 -0.037 0.000 2.615 45 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.218 45 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.218 45 G C -0.890 173.992 174.900 -0.030 0.000 1.339 45 G CA -0.304 44.763 45.100 -0.055 0.000 0.884 45 G HN 0.376 nan 8.290 nan 0.000 0.559 46 V N 1.109 121.009 119.914 -0.023 0.000 2.398 46 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 46 V C 0.392 176.532 176.094 0.076 0.000 1.026 46 V CA -0.062 62.272 62.300 0.057 0.000 0.868 46 V CB 1.503 33.405 31.823 0.131 0.000 0.982 46 V HN 0.816 nan 8.190 nan 0.000 0.443 47 E N 3.967 124.207 120.200 0.066 0.000 2.151 47 E HA 0.581 4.931 4.350 -0.000 0.000 0.275 47 E C -1.547 175.099 176.600 0.076 0.000 0.936 47 E CA -0.455 55.968 56.400 0.039 0.000 0.777 47 E CB 1.803 31.484 29.700 -0.031 0.000 1.108 47 E HN 0.483 nan 8.360 nan 0.000 0.401 48 V N 5.656 125.626 119.914 0.093 0.000 2.417 48 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 48 V C -0.180 175.957 176.094 0.073 0.000 1.024 48 V CA -0.717 61.657 62.300 0.124 0.000 0.861 48 V CB 1.501 33.403 31.823 0.131 0.000 0.985 48 V HN 0.673 nan 8.190 nan 0.000 0.436 49 R N 5.188 125.758 120.500 0.117 0.000 2.437 49 R HA 0.775 5.115 4.340 -0.000 0.000 0.310 49 R C -1.349 175.249 176.300 0.496 0.000 0.955 49 R CA -0.620 55.600 56.100 0.201 0.000 0.851 49 R CB 1.953 32.240 30.300 -0.022 0.000 1.161 49 R HN 0.559 nan 8.270 nan 0.000 0.446 50 L N 1.942 123.480 121.223 0.526 0.000 2.341 50 L HA 0.497 4.836 4.340 -0.000 0.000 0.267 50 L C 1.406 178.649 176.870 0.620 0.000 1.009 50 L CA -0.785 54.329 54.840 0.457 0.000 0.819 50 L CB 2.346 44.497 42.059 0.153 0.000 1.323 50 L HN 0.607 nan 8.230 nan 0.000 0.425 51 R N 0.511 121.217 120.500 0.344 0.000 2.100 51 R HA 0.039 4.379 4.340 -0.000 0.000 0.220 51 R C -0.006 176.370 176.300 0.126 0.000 1.091 51 R CA 0.682 56.873 56.100 0.152 0.000 0.986 51 R CB 0.427 30.642 30.300 -0.142 0.000 0.888 51 R HN 0.644 nan 8.270 nan 0.000 0.444 52 E N 0.816 121.079 120.200 0.106 0.000 2.280 52 E HA 0.130 4.480 4.350 -0.000 0.000 0.261 52 E C -0.874 175.767 176.600 0.069 0.000 1.088 52 E CA -0.553 55.888 56.400 0.069 0.000 0.915 52 E CB 0.614 30.345 29.700 0.052 0.000 1.141 52 E HN 0.058 nan 8.360 nan 0.000 0.433 53 D N 1.858 122.291 120.400 0.056 0.000 2.443 53 D HA -0.003 4.637 4.640 -0.000 0.000 0.239 53 D C -1.489 174.853 176.300 0.070 0.000 1.136 53 D CA -0.732 53.305 54.000 0.062 0.000 0.879 53 D CB 0.550 41.382 40.800 0.053 0.000 1.195 53 D HN 0.248 nan 8.370 nan 0.000 0.443 54 P HA 0.098 nan 4.420 nan 0.000 0.267 54 P C 0.485 177.898 177.300 0.190 0.000 1.289 54 P CA 0.217 63.395 63.100 0.131 0.000 0.866 54 P CB 0.775 32.555 31.700 0.133 0.000 1.309 55 E N 0.421 120.702 120.200 0.135 0.000 2.051 55 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 55 E C 2.098 178.775 176.600 0.127 0.000 0.991 55 E CA 1.228 57.704 56.400 0.126 0.000 0.799 55 E CB -1.156 28.596 29.700 0.087 0.000 0.748 55 E HN -0.012 nan 8.360 nan 0.000 0.449 56 V N 0.821 120.800 119.914 0.109 0.000 2.343 56 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 56 V C 1.994 178.145 176.094 0.095 0.000 1.051 56 V CA 1.785 64.136 62.300 0.085 0.000 1.036 56 V CB -0.557 31.301 31.823 0.059 0.000 0.654 56 V HN 0.244 nan 8.190 nan 0.000 0.451 57 F N 0.475 120.416 119.950 -0.015 0.000 2.091 57 F HA -0.261 4.266 4.527 0.000 0.000 0.299 57 F C 2.083 177.882 175.800 -0.002 0.000 1.103 57 F CA 2.058 60.028 58.000 -0.051 0.000 1.228 57 F CB -0.299 38.656 39.000 -0.075 0.000 0.984 57 F HN 0.123 nan 8.300 nan 0.000 0.477 58 L N -0.100 121.214 121.223 0.151 0.000 2.056 58 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 58 L C 2.325 179.277 176.870 0.136 0.000 1.078 58 L CA 1.441 56.348 54.840 0.112 0.000 0.749 58 L CB -0.935 41.271 42.059 0.246 0.000 0.901 58 L HN 0.088 nan 8.230 nan 0.000 0.433 59 V N -0.386 119.602 119.914 0.124 0.000 2.282 59 V HA -0.369 3.751 4.120 -0.000 0.000 0.249 59 V C 2.500 178.641 176.094 0.078 0.000 1.057 59 V CA 2.225 64.594 62.300 0.116 0.000 1.032 59 V CB -0.660 31.203 31.823 0.067 0.000 0.645 59 V HN 0.577 nan 8.190 nan 0.000 0.447 60 Q N -1.128 118.676 119.800 0.006 0.000 2.245 60 Q HA -0.070 4.269 4.340 -0.000 0.000 0.201 60 Q C 2.207 178.219 176.000 0.019 0.000 0.955 60 Q CA 0.901 56.734 55.803 0.050 0.000 0.870 60 Q CB -0.141 28.629 28.738 0.054 0.000 0.945 60 Q HN 0.561 nan 8.270 nan 0.000 0.461 61 L N -0.147 120.951 121.223 -0.208 0.000 2.012 61 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 61 L C 1.863 178.773 176.870 0.067 0.000 1.073 61 L CA 1.831 56.565 54.840 -0.177 0.000 0.748 61 L CB -0.405 41.363 42.059 -0.484 0.000 0.891 61 L HN 0.141 nan 8.230 nan 0.000 0.431 62 Y N -1.143 119.166 120.300 0.016 0.000 2.220 62 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 62 Y C 2.681 178.545 175.900 -0.059 0.000 1.129 62 Y CA 1.175 59.280 58.100 0.008 0.000 1.161 62 Y CB -0.149 38.307 38.460 -0.007 0.000 0.997 62 Y HN 0.233 nan 8.280 nan 0.000 0.522 63 Q N -0.862 118.947 119.800 0.015 0.000 2.245 63 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 63 Q C 0.795 176.538 176.000 -0.428 0.000 0.955 63 Q CA 1.268 56.915 55.803 -0.260 0.000 0.870 63 Q CB -0.038 28.422 28.738 -0.462 0.000 0.945 63 Q HN 0.630 nan 8.270 nan 0.000 0.461 64 H N -1.605 117.515 119.070 0.084 0.000 2.581 64 H HA 0.125 4.681 4.556 -0.000 0.000 0.275 64 H C 0.119 175.334 175.328 -0.189 0.000 1.126 64 H CA -0.704 55.369 56.048 0.042 0.000 1.097 64 H CB -0.187 29.664 29.762 0.149 0.000 1.626 64 H HN 0.097 nan 8.280 nan 0.000 0.565 65 C N 3.993 123.197 119.300 -0.160 0.000 2.378 65 C HA 0.006 4.466 4.460 -0.000 0.000 0.395 65 C C -1.616 173.106 174.990 -0.446 0.000 1.476 65 C CA -0.771 58.005 59.018 -0.404 0.000 1.541 65 C CB -0.175 27.530 27.740 -0.059 0.000 2.524 65 C HN 0.270 nan 8.230 nan 0.000 0.595 66 P HA 0.119 nan 4.420 nan 0.000 0.268 66 P C -1.711 175.503 177.300 -0.143 0.000 1.208 66 P CA -0.783 62.113 63.100 -0.340 0.000 0.777 66 P CB 0.157 31.684 31.700 -0.289 0.000 0.875 67 P HA -0.066 nan 4.420 nan 0.000 0.221 67 P C 1.160 178.447 177.300 -0.021 0.000 1.150 67 P CA 1.391 64.466 63.100 -0.043 0.000 0.800 67 P CB 0.082 31.765 31.700 -0.029 0.000 0.787 68 L N -1.306 119.909 121.223 -0.014 0.000 2.395 68 L HA 0.100 4.440 4.340 -0.000 0.000 0.218 68 L C 1.582 178.461 176.870 0.014 0.000 1.130 68 L CA -0.042 54.800 54.840 0.003 0.000 0.826 68 L CB -0.637 41.429 42.059 0.012 0.000 0.941 68 L HN -0.104 nan 8.230 nan 0.000 0.451 69 A N 0.657 123.493 122.820 0.027 0.000 2.287 69 A HA 0.534 4.854 4.320 -0.000 0.000 0.273 69 A C 0.126 177.729 177.584 0.031 0.000 1.091 69 A CA -0.165 51.908 52.037 0.060 0.000 0.817 69 A CB 0.592 19.715 19.000 0.206 0.000 1.069 69 A HN 0.257 nan 8.150 nan 0.000 0.492 70 R N 0.805 121.311 120.500 0.010 0.000 2.515 70 R HA 0.474 4.814 4.340 -0.000 0.000 0.278 70 R C -2.008 174.287 176.300 -0.008 0.000 1.107 70 R CA -0.434 55.674 56.100 0.014 0.000 0.945 70 R CB 1.033 31.335 30.300 0.003 0.000 1.219 70 R HN 0.690 nan 8.270 nan 0.000 0.434 71 I N 4.605 125.199 120.570 0.040 0.000 2.304 71 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 71 I C 0.217 176.382 176.117 0.080 0.000 1.018 71 I CA -0.362 60.955 61.300 0.027 0.000 1.260 71 I CB 1.586 39.608 38.000 0.036 0.000 1.390 71 I HN 0.607 nan 8.210 nan 0.000 0.475 72 D N 3.068 123.489 120.400 0.036 0.000 2.277 72 D HA 0.040 4.680 4.640 -0.000 0.000 0.209 72 D C 0.416 176.764 176.300 0.080 0.000 0.970 72 D CA 0.813 54.843 54.000 0.051 0.000 0.874 72 D CB 0.496 41.305 40.800 0.015 0.000 0.982 72 D HN 0.586 nan 8.370 nan 0.000 0.504 73 S N -0.892 114.854 115.700 0.076 0.000 2.552 73 S HA 0.593 5.063 4.470 -0.000 0.000 0.272 73 S C -1.155 173.496 174.600 0.085 0.000 1.150 73 S CA -0.903 57.354 58.200 0.096 0.000 0.849 73 S CB 2.188 65.423 63.200 0.057 0.000 1.113 73 S HN -0.178 nan 8.310 nan 0.000 0.458 74 V N 1.528 121.518 119.914 0.127 0.000 2.686 74 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 74 V C -0.688 175.469 176.094 0.106 0.000 1.065 74 V CA -0.528 61.833 62.300 0.101 0.000 0.894 74 V CB 1.682 33.568 31.823 0.106 0.000 1.004 74 V HN 0.993 nan 8.190 nan 0.000 0.424 75 E N 3.549 123.796 120.200 0.079 0.000 2.244 75 E HA 0.748 5.098 4.350 -0.000 0.000 0.266 75 E C -0.776 175.868 176.600 0.072 0.000 0.914 75 E CA -0.992 55.449 56.400 0.069 0.000 0.794 75 E CB 2.744 32.470 29.700 0.045 0.000 1.210 75 E HN 0.753 nan 8.360 nan 0.000 0.414 76 R N 0.866 121.409 120.500 0.072 0.000 2.750 76 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 76 R C -0.986 175.351 176.300 0.062 0.000 0.972 76 R CA -0.899 55.246 56.100 0.075 0.000 0.912 76 R CB 1.897 32.253 30.300 0.093 0.000 1.187 76 R HN 0.624 nan 8.270 nan 0.000 0.464 77 E N 1.468 121.709 120.200 0.068 0.000 2.392 77 E HA 0.504 4.854 4.350 -0.000 0.000 0.279 77 E C -2.944 173.721 176.600 0.108 0.000 0.964 77 E CA -2.424 54.017 56.400 0.067 0.000 0.777 77 E CB 2.720 32.447 29.700 0.044 0.000 1.249 77 E HN 0.376 nan 8.360 nan 0.000 0.449 78 P HA 0.310 nan 4.420 nan 0.000 0.276 78 P C -0.909 176.499 177.300 0.180 0.000 1.244 78 P CA -0.241 62.918 63.100 0.098 0.000 0.801 78 P CB 0.293 32.015 31.700 0.036 0.000 1.006 79 F N -0.876 119.013 119.950 -0.102 0.000 2.779 79 F HA 0.596 5.123 4.527 -0.000 0.000 0.316 79 F C -1.644 174.067 175.800 -0.147 0.000 1.164 79 F CA -1.400 56.515 58.000 -0.142 0.000 0.924 79 F CB 0.715 39.584 39.000 -0.217 0.000 1.348 79 F HN -0.052 nan 8.300 nan 0.000 0.467 80 I N 1.959 122.357 120.570 -0.287 0.000 2.321 80 I HA 0.154 4.324 4.170 -0.000 0.000 0.291 80 I C -0.967 174.979 176.117 -0.284 0.000 0.998 80 I CA -0.820 60.299 61.300 -0.302 0.000 1.227 80 I CB 0.768 38.728 38.000 -0.066 0.000 1.368 80 I HN 0.704 nan 8.210 nan 0.000 0.466 81 W N 4.880 125.972 121.300 -0.346 0.000 2.253 81 W HA 0.101 4.761 4.660 -0.000 0.000 0.322 81 W C 1.805 178.316 176.519 -0.014 0.000 1.342 81 W CA -0.118 57.175 57.345 -0.086 0.000 1.218 81 W CB 0.838 30.230 29.460 -0.113 0.000 1.205 81 W HN 0.686 nan 8.180 nan 0.000 0.551 82 S N 2.128 118.007 115.700 0.298 0.000 2.414 82 S HA 0.273 4.743 4.470 -0.000 0.000 0.227 82 S C 0.643 175.334 174.600 0.151 0.000 1.022 82 S CA 0.520 58.826 58.200 0.177 0.000 0.958 82 S CB 0.020 63.307 63.200 0.145 0.000 0.797 82 S HN 0.491 nan 8.310 nan 0.000 0.493 83 A N 0.487 123.424 122.820 0.195 0.000 2.486 83 A HA 0.705 5.025 4.320 -0.000 0.000 0.300 83 A C -0.857 176.745 177.584 0.030 0.000 1.048 83 A CA -0.894 51.196 52.037 0.088 0.000 0.696 83 A CB 0.994 20.030 19.000 0.060 0.000 1.278 83 A HN 0.345 nan 8.150 nan 0.000 0.405 84 L N 3.254 124.413 121.223 -0.106 0.000 2.397 84 L HA 0.387 4.727 4.340 -0.000 0.000 0.271 84 L C -1.674 174.962 176.870 -0.389 0.000 1.148 84 L CA -1.496 53.138 54.840 -0.344 0.000 0.825 84 L CB 0.793 42.677 42.059 -0.293 0.000 1.117 84 L HN 0.538 nan 8.230 nan 0.000 0.456 85 P HA 0.108 nan 4.420 nan 0.000 0.275 85 P C 0.047 177.186 177.300 -0.267 0.000 1.228 85 P CA -0.364 62.480 63.100 -0.427 0.000 0.786 85 P CB 1.123 32.461 31.700 -0.603 0.000 0.927 86 T N -2.010 112.462 114.554 -0.136 0.000 3.044 86 T HA 0.295 4.645 4.350 -0.000 0.000 0.260 86 T C 0.274 175.035 174.700 0.102 0.000 1.019 86 T CA -0.099 61.943 62.100 -0.097 0.000 0.921 86 T CB 0.176 68.994 68.868 -0.084 0.000 1.053 86 T HN 0.448 nan 8.240 nan 0.000 0.533 87 E N -0.212 120.078 120.200 0.150 0.000 2.458 87 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 87 E C -2.119 174.563 176.600 0.137 0.000 1.004 87 E CA -1.064 55.446 56.400 0.183 0.000 0.823 87 E CB 1.807 31.576 29.700 0.115 0.000 1.396 87 E HN 0.157 nan 8.360 nan 0.000 0.463 88 F N 1.926 121.867 119.950 -0.015 0.000 2.426 88 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 88 F C -0.451 175.451 175.800 0.169 0.000 1.124 88 F CA -0.110 57.876 58.000 -0.024 0.000 1.008 88 F CB 1.292 40.158 39.000 -0.225 0.000 1.139 88 F HN 0.363 nan 8.300 nan 0.000 0.452 89 T N 4.411 118.772 114.554 -0.322 0.000 2.907 89 T HA 0.638 4.988 4.350 -0.000 0.000 0.292 89 T C -0.522 174.132 174.700 -0.077 0.000 1.043 89 T CA -0.817 61.277 62.100 -0.011 0.000 1.003 89 T CB 1.413 70.275 68.868 -0.010 0.000 1.084 89 T HN 0.452 nan 8.240 nan 0.000 0.483 90 I N 3.382 124.000 120.570 0.080 0.000 2.352 90 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 90 I C 0.931 177.055 176.117 0.011 0.000 1.036 90 I CA -0.822 60.514 61.300 0.061 0.000 1.336 90 I CB 0.704 38.740 38.000 0.060 0.000 1.407 90 I HN 0.707 nan 8.210 nan 0.000 0.497 91 R N 0.000 120.504 120.500 0.006 0.000 2.786 91 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 91 R CA 0.000 56.101 56.100 0.002 0.000 0.921 91 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535