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 2bsi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GQTTFTELXQ QLFLKLGLNH QVNENDVYTF EVDGHIQVLI ACYHQQWVQL DATA SEQUENCE FSELGADLPT NDNLFGEHWP AHVQGRLDGK SILWSQQSLV GLDIDEXQAW DATA SEQUENCE LERFIDDIEQ RKE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.961 174.900 0.102 0.000 0.946 1 G CA 0.000 45.133 45.100 0.054 0.000 0.502 2 Q N 1.324 121.187 119.800 0.105 0.000 2.124 2 Q HA 0.004 4.349 4.340 0.007 0.000 0.202 2 Q C 2.514 178.634 176.000 0.199 0.000 0.977 2 Q CA 2.602 58.508 55.803 0.172 0.000 0.850 2 Q CB -0.504 28.307 28.738 0.121 0.000 0.901 2 Q HN 0.453 nan 8.270 nan 0.000 0.429 3 T N -0.884 113.743 114.554 0.121 0.000 2.777 3 T HA -0.116 4.238 4.350 0.007 0.000 0.266 3 T C 1.744 176.489 174.700 0.076 0.000 1.040 3 T CA 1.689 63.842 62.100 0.088 0.000 1.141 3 T CB -0.702 68.200 68.868 0.057 0.000 0.868 3 T HN 0.333 nan 8.240 nan 0.000 0.444 4 T N 2.020 116.623 114.554 0.082 0.000 2.759 4 T HA -0.078 4.276 4.350 0.007 0.000 0.269 4 T C 1.534 176.290 174.700 0.093 0.000 1.042 4 T CA 1.100 63.240 62.100 0.067 0.000 1.140 4 T CB -0.529 68.376 68.868 0.063 0.000 0.864 4 T HN 0.369 nan 8.240 nan 0.000 0.455 5 F N 2.149 122.097 119.950 -0.004 0.000 2.113 5 F HA -0.090 4.442 4.527 0.008 0.000 0.297 5 F C 2.420 178.194 175.800 -0.043 0.000 1.103 5 F CA 1.277 59.266 58.000 -0.017 0.000 1.248 5 F CB -0.954 38.053 39.000 0.011 0.000 0.999 5 F HN 0.034 nan 8.300 nan 0.000 0.475 6 T N 1.233 115.713 114.554 -0.123 0.000 2.708 6 T HA -0.215 4.140 4.350 0.007 0.000 0.266 6 T C 1.832 176.439 174.700 -0.156 0.000 1.037 6 T CA 1.627 63.631 62.100 -0.161 0.000 1.146 6 T CB -0.536 68.378 68.868 0.077 0.000 0.865 6 T HN 0.594 nan 8.240 nan 0.000 0.435 7 E N 1.092 121.244 120.200 -0.080 0.000 2.153 7 E HA -0.087 4.268 4.350 0.007 0.000 0.194 7 E C 1.312 177.833 176.600 -0.133 0.000 0.988 7 E CA 0.460 56.815 56.400 -0.074 0.000 0.811 7 E CB -0.463 29.220 29.700 -0.029 0.000 0.746 7 E HN 0.337 nan 8.360 nan 0.000 0.466 11 Q N 1.001 120.732 119.800 -0.116 0.000 2.050 11 Q HA -0.135 4.210 4.340 0.007 0.000 0.202 11 Q C 2.027 177.925 176.000 -0.170 0.000 0.980 11 Q CA 1.559 57.295 55.803 -0.111 0.000 0.840 11 Q CB 0.027 28.700 28.738 -0.110 0.000 0.898 11 Q HN 0.190 nan 8.270 nan 0.000 0.424 12 L N 0.097 121.143 121.223 -0.295 0.000 1.971 12 L HA -0.201 4.144 4.340 0.007 0.000 0.215 12 L C 1.952 178.501 176.870 -0.535 0.000 1.072 12 L CA 1.878 56.431 54.840 -0.478 0.000 0.758 12 L CB -0.680 40.940 42.059 -0.732 0.000 0.889 12 L HN 0.103 nan 8.230 nan 0.000 0.433 13 F N -0.900 118.878 119.950 -0.287 0.000 2.216 13 F HA -0.157 4.375 4.527 0.007 0.000 0.300 13 F C 2.287 178.015 175.800 -0.119 0.000 1.085 13 F CA 1.092 58.931 58.000 -0.269 0.000 1.326 13 F CB -0.747 37.955 39.000 -0.496 0.000 1.027 13 F HN 0.060 nan 8.300 nan 0.000 0.497 14 L N -0.210 121.039 121.223 0.043 0.000 2.027 14 L HA -0.225 4.119 4.340 0.007 0.000 0.206 14 L C 2.546 179.409 176.870 -0.011 0.000 1.074 14 L CA 1.494 56.353 54.840 0.031 0.000 0.745 14 L CB -0.490 41.578 42.059 0.015 0.000 0.898 14 L HN 0.047 nan 8.230 nan 0.000 0.433 15 K N 0.259 120.622 120.400 -0.062 0.000 2.057 15 K HA -0.140 4.184 4.320 0.007 0.000 0.206 15 K C 2.019 178.580 176.600 -0.064 0.000 1.050 15 K CA 1.154 57.402 56.287 -0.065 0.000 0.935 15 K CB -0.021 32.425 32.500 -0.091 0.000 0.715 15 K HN 0.219 nan 8.250 nan 0.000 0.439 16 L N 0.032 121.193 121.223 -0.103 0.000 2.376 16 L HA 0.039 4.383 4.340 0.007 0.000 0.219 16 L C 0.991 177.856 176.870 -0.009 0.000 1.133 16 L CA 0.565 55.355 54.840 -0.084 0.000 0.816 16 L CB -0.511 41.440 42.059 -0.181 0.000 0.933 16 L HN 0.533 nan 8.230 nan 0.000 0.449 17 G N 1.881 110.696 108.800 0.026 0.000 2.366 17 G HA2 -0.284 3.681 3.960 0.007 0.000 0.299 17 G HA3 -0.284 3.681 3.960 0.007 0.000 0.299 17 G C -0.365 174.585 174.900 0.084 0.000 1.020 17 G CA 0.635 45.769 45.100 0.057 0.000 1.026 17 G HN 0.302 nan 8.290 nan 0.000 0.512 18 L N -0.893 120.413 121.223 0.138 0.000 2.381 18 L HA 0.724 5.068 4.340 0.007 0.000 0.274 18 L C -0.202 176.794 176.870 0.210 0.000 0.988 18 L CA -1.377 53.558 54.840 0.158 0.000 0.824 18 L CB 1.262 43.398 42.059 0.129 0.000 1.263 18 L HN 0.041 nan 8.230 nan 0.000 0.410 19 N N 4.132 122.914 118.700 0.135 0.000 2.407 19 N HA 0.162 4.907 4.740 0.007 0.000 0.250 19 N C -0.667 174.891 175.510 0.079 0.000 1.236 19 N CA 0.448 53.537 53.050 0.065 0.000 0.879 19 N CB 0.015 38.520 38.487 0.030 0.000 1.088 19 N HN 0.826 nan 8.380 nan 0.000 0.450 20 H N -1.102 117.868 119.070 -0.166 0.000 2.990 20 H HA 0.442 5.003 4.556 0.008 0.000 0.336 20 H C -1.225 173.982 175.328 -0.202 0.000 1.306 20 H CA -0.786 55.109 56.048 -0.254 0.000 1.118 20 H CB 1.206 30.478 29.762 -0.816 0.000 1.856 20 H HN 0.384 nan 8.280 nan 0.000 0.538 21 Q N 0.633 120.357 119.800 -0.128 0.000 2.399 21 Q HA 0.624 4.969 4.340 0.007 0.000 0.276 21 Q C -1.077 174.817 176.000 -0.178 0.000 1.098 21 Q CA -1.377 54.319 55.803 -0.179 0.000 0.827 21 Q CB 3.534 32.206 28.738 -0.110 0.000 1.386 21 Q HN 0.397 nan 8.270 nan 0.000 0.443 22 V N 2.451 122.208 119.914 -0.262 0.000 2.577 22 V HA 0.253 4.377 4.120 0.007 0.000 0.303 22 V C -0.404 175.547 176.094 -0.239 0.000 1.042 22 V CA -0.988 61.064 62.300 -0.413 0.000 0.872 22 V CB 1.572 33.020 31.823 -0.624 0.000 0.998 22 V HN 0.840 nan 8.190 nan 0.000 0.423 23 N N 3.757 122.351 118.700 -0.178 0.000 2.418 23 N HA 0.186 4.930 4.740 0.007 0.000 0.283 23 N C 1.146 176.596 175.510 -0.099 0.000 1.267 23 N CA -0.356 52.627 53.050 -0.113 0.000 0.975 23 N CB 0.402 38.841 38.487 -0.080 0.000 1.167 23 N HN 0.652 nan 8.380 nan 0.000 0.581 24 E N -0.279 119.879 120.200 -0.071 0.000 2.204 24 E HA -0.213 4.142 4.350 0.007 0.000 0.195 24 E C -0.076 176.497 176.600 -0.046 0.000 0.990 24 E CA 1.161 57.529 56.400 -0.054 0.000 0.821 24 E CB -0.650 29.024 29.700 -0.043 0.000 0.750 24 E HN 0.562 nan 8.360 nan 0.000 0.477 25 N N 1.809 120.477 118.700 -0.054 0.000 2.501 25 N HA -0.046 4.699 4.740 0.007 0.000 0.195 25 N C -0.434 175.057 175.510 -0.032 0.000 1.213 25 N CA 0.688 53.704 53.050 -0.058 0.000 0.864 25 N CB -0.080 38.357 38.487 -0.084 0.000 0.999 25 N HN 0.147 nan 8.380 nan 0.000 0.454 26 D N -0.435 119.963 120.400 -0.004 0.000 2.911 26 D HA -0.146 4.499 4.640 0.007 0.000 0.227 26 D C -0.623 175.813 176.300 0.227 0.000 1.164 26 D CA 0.486 54.550 54.000 0.108 0.000 0.782 26 D CB -1.441 39.523 40.800 0.273 0.000 1.094 26 D HN 0.039 nan 8.370 nan 0.000 0.425 27 V N 1.154 121.110 119.914 0.070 0.000 2.432 27 V HA 0.168 4.292 4.120 0.007 0.000 0.271 27 V C 0.339 176.504 176.094 0.119 0.000 1.046 27 V CA -0.376 62.012 62.300 0.146 0.000 0.945 27 V CB 0.628 32.464 31.823 0.022 0.000 0.992 27 V HN -0.012 nan 8.190 nan 0.000 0.471 28 Y N 2.591 123.014 120.300 0.206 0.000 2.320 28 Y HA 0.484 5.038 4.550 0.007 0.000 0.334 28 Y C 0.861 176.891 175.900 0.217 0.000 1.055 28 Y CA -0.235 57.983 58.100 0.198 0.000 1.143 28 Y CB 1.692 40.321 38.460 0.281 0.000 1.193 28 Y HN 0.549 nan 8.280 nan 0.000 0.477 29 T N 5.922 120.617 114.554 0.236 0.000 2.829 29 T HA 0.656 5.010 4.350 0.007 0.000 0.280 29 T C -1.109 173.767 174.700 0.293 0.000 0.999 29 T CA -0.523 61.702 62.100 0.208 0.000 0.983 29 T CB 0.416 69.333 68.868 0.081 0.000 0.968 29 T HN 0.432 nan 8.240 nan 0.000 0.446 30 F N -0.032 119.995 119.950 0.129 0.000 2.685 30 F HA 0.820 5.352 4.527 0.007 0.000 0.315 30 F C -0.868 174.992 175.800 0.100 0.000 1.126 30 F CA -1.359 56.709 58.000 0.113 0.000 0.950 30 F CB 1.551 40.670 39.000 0.198 0.000 1.360 30 F HN 0.445 nan 8.300 nan 0.000 0.469 31 E N 1.614 121.919 120.200 0.175 0.000 2.210 31 E HA 0.620 4.975 4.350 0.007 0.000 0.266 31 E C -1.597 175.091 176.600 0.148 0.000 0.883 31 E CA -1.153 55.264 56.400 0.028 0.000 0.761 31 E CB 2.399 32.122 29.700 0.038 0.000 1.156 31 E HN 0.801 nan 8.360 nan 0.000 0.412 32 V N 0.941 120.882 119.914 0.045 0.000 2.581 32 V HA 0.465 4.589 4.120 0.007 0.000 0.303 32 V C -0.421 175.682 176.094 0.016 0.000 1.041 32 V CA -0.775 61.581 62.300 0.093 0.000 0.907 32 V CB 1.670 33.572 31.823 0.132 0.000 0.994 32 V HN 0.818 nan 8.190 nan 0.000 0.442 33 D N 2.870 123.314 120.400 0.074 0.000 2.708 33 D HA -0.173 4.471 4.640 0.007 0.000 0.236 33 D C 1.354 177.754 176.300 0.167 0.000 1.146 33 D CA 1.735 55.803 54.000 0.113 0.000 0.662 33 D CB -1.405 39.476 40.800 0.135 0.000 1.059 33 D HN 1.965 nan 8.370 nan 0.000 0.428 34 G N 0.470 109.336 108.800 0.110 0.000 2.352 34 G HA2 -0.380 3.584 3.960 0.007 0.000 0.295 34 G HA3 -0.380 3.584 3.960 0.007 0.000 0.295 34 G C 0.738 175.734 174.900 0.160 0.000 0.991 34 G CA 1.754 46.918 45.100 0.108 0.000 0.796 34 G HN 0.896 nan 8.290 nan 0.000 0.511 35 H N -2.718 116.353 119.070 0.001 0.000 3.429 35 H HA 0.154 4.715 4.556 0.007 0.000 0.230 35 H C 0.792 176.100 175.328 -0.033 0.000 0.948 35 H CA 0.037 56.077 56.048 -0.014 0.000 1.035 35 H CB 0.112 29.866 29.762 -0.015 0.000 1.350 35 H HN 0.310 nan 8.280 nan 0.000 0.600 36 I N 4.037 124.288 120.570 -0.532 0.000 2.329 36 I HA 0.077 4.251 4.170 0.007 0.000 0.295 36 I C 0.322 176.278 176.117 -0.268 0.000 1.109 36 I CA 0.088 61.128 61.300 -0.433 0.000 1.297 36 I CB 0.884 38.597 38.000 -0.477 0.000 1.433 36 I HN 0.225 nan 8.210 nan 0.000 0.509 37 Q N 6.190 125.873 119.800 -0.196 0.000 2.294 37 Q HA 0.424 4.769 4.340 0.007 0.000 0.257 37 Q C -1.286 174.582 176.000 -0.220 0.000 0.955 37 Q CA -0.467 55.222 55.803 -0.190 0.000 0.936 37 Q CB 1.329 30.028 28.738 -0.065 0.000 1.188 37 Q HN 0.472 nan 8.270 nan 0.000 0.420 38 V N 5.331 124.974 119.914 -0.451 0.000 2.513 38 V HA 0.432 4.557 4.120 0.007 0.000 0.299 38 V C -0.609 175.407 176.094 -0.131 0.000 1.035 38 V CA -0.797 61.289 62.300 -0.358 0.000 0.889 38 V CB 1.607 33.020 31.823 -0.683 0.000 0.988 38 V HN 0.701 nan 8.190 nan 0.000 0.440 39 L N 5.611 126.937 121.223 0.171 0.000 2.346 39 L HA 0.644 4.988 4.340 0.007 0.000 0.276 39 L C -0.512 176.522 176.870 0.274 0.000 1.006 39 L CA 0.058 55.048 54.840 0.250 0.000 0.817 39 L CB 1.787 44.001 42.059 0.259 0.000 1.272 39 L HN 0.475 nan 8.230 nan 0.000 0.421 40 I N 2.725 123.496 120.570 0.336 0.000 2.466 40 I HA 0.800 4.974 4.170 0.007 0.000 0.289 40 I C -0.446 175.910 176.117 0.398 0.000 1.026 40 I CA -0.592 60.909 61.300 0.336 0.000 1.078 40 I CB 1.932 40.150 38.000 0.364 0.000 1.249 40 I HN 0.652 nan 8.210 nan 0.000 0.429 41 A N 4.481 127.449 122.820 0.247 0.000 2.498 41 A HA 0.673 4.997 4.320 0.007 0.000 0.298 41 A C -1.390 175.995 177.584 -0.332 0.000 1.075 41 A CA -0.501 51.546 52.037 0.016 0.000 0.714 41 A CB 1.901 20.846 19.000 -0.093 0.000 1.299 41 A HN 0.793 nan 8.150 nan 0.000 0.407 42 C N 1.898 120.698 119.300 -0.834 0.000 2.281 42 C HA 0.753 5.217 4.460 0.007 0.000 0.325 42 C C -1.265 173.428 174.990 -0.495 0.000 1.282 42 C CA -0.589 57.946 59.018 -0.805 0.000 1.640 42 C CB -1.260 25.629 27.740 -1.418 0.000 2.288 42 C HN 0.619 nan 8.230 nan 0.000 0.507 43 Y N 5.893 126.084 120.300 -0.181 0.000 2.328 43 Y HA 0.398 4.954 4.550 0.010 0.000 0.337 43 Y C 1.146 177.001 175.900 -0.075 0.000 1.008 43 Y CA 0.162 58.115 58.100 -0.245 0.000 1.129 43 Y CB 0.395 38.705 38.460 -0.250 0.000 1.185 43 Y HN 0.832 nan 8.280 nan 0.000 0.476 44 H N 2.350 121.517 119.070 0.161 0.000 2.936 44 H HA -0.225 4.335 4.556 0.007 0.000 0.276 44 H C 0.356 175.740 175.328 0.094 0.000 1.216 44 H CA 0.675 56.813 56.048 0.151 0.000 1.132 44 H CB -1.610 28.299 29.762 0.244 0.000 1.303 44 H HN 0.987 nan 8.280 nan 0.000 0.370 45 Q N -1.522 118.329 119.800 0.084 0.000 2.461 45 Q HA -0.327 4.018 4.340 0.007 0.000 0.264 45 Q C 0.856 176.864 176.000 0.013 0.000 1.085 45 Q CA 1.787 57.611 55.803 0.036 0.000 1.006 45 Q CB -0.829 27.939 28.738 0.050 0.000 1.437 45 Q HN 0.802 nan 8.270 nan 0.000 0.514 46 Q N -2.454 117.352 119.800 0.010 0.000 2.106 46 Q HA 0.107 4.451 4.340 0.007 0.000 0.230 46 Q C -0.618 175.168 176.000 -0.356 0.000 0.720 46 Q CA 0.062 55.746 55.803 -0.197 0.000 0.899 46 Q CB 0.746 29.320 28.738 -0.273 0.000 1.232 46 Q HN 0.349 nan 8.270 nan 0.000 0.461 47 W N 1.671 123.010 121.300 0.065 0.000 2.475 47 W HA 0.550 5.216 4.660 0.009 0.000 0.320 47 W C -0.735 175.834 176.519 0.083 0.000 1.022 47 W CA -0.686 56.714 57.345 0.091 0.000 1.240 47 W CB 1.449 30.980 29.460 0.119 0.000 1.328 47 W HN -0.259 nan 8.180 nan 0.000 0.439 48 V N 3.563 123.675 119.914 0.330 0.000 2.461 48 V HA 0.248 4.373 4.120 0.007 0.000 0.275 48 V C -0.140 176.248 176.094 0.490 0.000 1.047 48 V CA -0.563 61.935 62.300 0.330 0.000 0.955 48 V CB 1.175 33.263 31.823 0.442 0.000 0.988 48 V HN 0.440 nan 8.190 nan 0.000 0.471 49 Q N 4.529 124.539 119.800 0.349 0.000 2.325 49 Q HA 0.554 4.899 4.340 0.007 0.000 0.270 49 Q C -1.317 174.785 176.000 0.170 0.000 1.020 49 Q CA -0.249 55.740 55.803 0.309 0.000 0.785 49 Q CB 1.544 30.462 28.738 0.301 0.000 1.259 49 Q HN 0.731 nan 8.270 nan 0.000 0.452 50 L N 4.436 125.651 121.223 -0.013 0.000 2.334 50 L HA 0.655 4.999 4.340 0.007 0.000 0.277 50 L C -0.601 176.265 176.870 -0.007 0.000 1.075 50 L CA -0.830 53.811 54.840 -0.330 0.000 0.804 50 L CB 0.727 42.022 42.059 -1.275 0.000 1.174 50 L HN 0.690 nan 8.230 nan 0.000 0.438 51 F N 2.429 122.390 119.950 0.018 0.000 2.608 51 F HA 0.635 5.166 4.527 0.007 0.000 0.309 51 F C -0.879 175.083 175.800 0.270 0.000 1.103 51 F CA -0.439 57.703 58.000 0.237 0.000 0.954 51 F CB 2.098 41.191 39.000 0.156 0.000 1.267 51 F HN 0.363 nan 8.300 nan 0.000 0.444 52 S N 3.766 119.088 115.700 -0.630 0.000 2.543 52 S HA 0.302 4.776 4.470 0.007 0.000 0.273 52 S C -1.777 172.430 174.600 -0.655 0.000 1.152 52 S CA -0.670 57.248 58.200 -0.471 0.000 0.910 52 S CB 1.349 64.419 63.200 -0.216 0.000 1.105 52 S HN 0.868 nan 8.310 nan 0.000 0.465 53 E N 3.745 123.723 120.200 -0.371 0.000 2.194 53 E HA 0.281 4.635 4.350 0.007 0.000 0.284 53 E C 0.241 176.754 176.600 -0.144 0.000 1.035 53 E CA -0.310 55.971 56.400 -0.199 0.000 0.836 53 E CB 0.602 30.309 29.700 0.011 0.000 1.070 53 E HN 0.681 nan 8.360 nan 0.000 0.401 54 L N 4.344 125.490 121.223 -0.129 0.000 2.627 54 L HA 0.134 4.478 4.340 0.007 0.000 0.233 54 L C 1.501 178.344 176.870 -0.045 0.000 1.144 54 L CA 0.571 55.349 54.840 -0.104 0.000 0.892 54 L CB -0.417 41.574 42.059 -0.113 0.000 1.039 54 L HN 1.057 nan 8.230 nan 0.000 0.442 55 G N 0.220 109.008 108.800 -0.020 0.000 4.754 55 G HA2 -0.403 3.561 3.960 0.007 0.000 0.222 55 G HA3 -0.403 3.561 3.960 0.007 0.000 0.222 55 G C 0.563 175.467 174.900 0.007 0.000 1.377 55 G CA 0.268 45.373 45.100 0.007 0.000 0.942 55 G HN 0.543 nan 8.290 nan 0.000 0.671 56 A N -0.088 122.733 122.820 0.001 0.000 2.450 56 A HA 0.664 4.988 4.320 0.007 0.000 0.281 56 A C -0.418 177.163 177.584 -0.006 0.000 1.372 56 A CA 0.536 52.572 52.037 -0.003 0.000 0.886 56 A CB 0.367 19.362 19.000 -0.008 0.000 1.462 56 A HN 0.383 nan 8.150 nan 0.000 0.514 57 D N -0.238 120.158 120.400 -0.006 0.000 2.280 57 D HA 0.570 5.215 4.640 0.007 0.000 0.236 57 D C -1.048 175.245 176.300 -0.011 0.000 1.082 57 D CA 0.201 54.196 54.000 -0.007 0.000 0.834 57 D CB 1.091 41.889 40.800 -0.003 0.000 1.100 57 D HN 0.237 nan 8.370 nan 0.000 0.486 58 L N 4.348 125.562 121.223 -0.015 0.000 2.331 58 L HA 0.497 4.841 4.340 0.007 0.000 0.275 58 L C -1.894 174.965 176.870 -0.018 0.000 1.022 58 L CA -1.598 53.230 54.840 -0.020 0.000 0.812 58 L CB 1.070 43.111 42.059 -0.031 0.000 1.257 58 L HN 0.264 nan 8.230 nan 0.000 0.435 59 P HA 0.132 nan 4.420 nan 0.000 0.274 59 P C -0.788 176.500 177.300 -0.020 0.000 1.231 59 P CA -0.471 62.618 63.100 -0.017 0.000 0.790 59 P CB 0.320 32.010 31.700 -0.018 0.000 0.951 60 T N 2.316 116.860 114.554 -0.016 0.000 2.888 60 T HA 0.071 4.425 4.350 0.007 0.000 0.301 60 T C 0.532 175.217 174.700 -0.024 0.000 1.001 60 T CA -0.025 62.066 62.100 -0.016 0.000 1.147 60 T CB -0.164 68.698 68.868 -0.010 0.000 0.931 60 T HN 0.367 nan 8.240 nan 0.000 0.541 61 N N 1.700 120.382 118.700 -0.030 0.000 2.456 61 N HA 0.070 4.814 4.740 0.007 0.000 0.288 61 N C 0.293 175.779 175.510 -0.039 0.000 1.059 61 N CA -0.550 52.476 53.050 -0.040 0.000 0.946 61 N CB 1.412 39.867 38.487 -0.053 0.000 1.150 61 N HN 0.441 nan 8.380 nan 0.000 0.479 62 D N 1.368 121.740 120.400 -0.046 0.000 2.354 62 D HA -0.116 4.529 4.640 0.007 0.000 0.216 62 D C -0.059 176.209 176.300 -0.053 0.000 0.970 62 D CA 0.748 54.720 54.000 -0.048 0.000 0.905 62 D CB -0.154 40.609 40.800 -0.062 0.000 0.903 62 D HN 0.569 nan 8.370 nan 0.000 0.508 63 N N 0.024 118.686 118.700 -0.064 0.000 2.714 63 N HA -0.197 4.547 4.740 0.007 0.000 0.252 63 N C -0.619 174.850 175.510 -0.068 0.000 1.014 63 N CA 0.420 53.427 53.050 -0.072 0.000 0.735 63 N CB -1.258 37.198 38.487 -0.051 0.000 0.924 63 N HN 0.366 nan 8.380 nan 0.000 0.540 64 L N 0.552 121.706 121.223 -0.116 0.000 2.357 64 L HA 0.459 4.803 4.340 0.007 0.000 0.273 64 L C 1.345 178.091 176.870 -0.207 0.000 1.080 64 L CA -1.026 53.698 54.840 -0.193 0.000 0.803 64 L CB 0.412 42.295 42.059 -0.293 0.000 1.174 64 L HN 0.110 nan 8.230 nan 0.000 0.443 65 F N -0.255 119.604 119.950 -0.152 0.000 2.373 65 F HA 0.657 5.185 4.527 0.002 0.000 0.302 65 F C 1.184 176.789 175.800 -0.325 0.000 1.247 65 F CA -0.077 57.757 58.000 -0.276 0.000 1.169 65 F CB 0.048 38.907 39.000 -0.234 0.000 1.309 65 F HN 0.636 nan 8.300 nan 0.000 0.537 66 G N -0.615 107.936 108.800 -0.415 0.000 2.238 66 G HA2 -0.302 3.663 3.960 0.007 0.000 0.217 66 G HA3 -0.302 3.663 3.960 0.007 0.000 0.217 66 G C 0.887 175.562 174.900 -0.376 0.000 0.996 66 G CA 0.340 45.238 45.100 -0.336 0.000 0.632 66 G HN 0.901 nan 8.290 nan 0.000 0.503 67 E N 0.048 119.967 120.200 -0.468 0.000 2.166 67 E HA 0.192 4.547 4.350 0.007 0.000 0.192 67 E C 0.591 176.729 176.600 -0.770 0.000 0.967 67 E CA 0.484 56.584 56.400 -0.500 0.000 0.840 67 E CB 0.283 29.712 29.700 -0.451 0.000 0.795 67 E HN 0.725 nan 8.360 nan 0.000 0.470 68 H N -2.262 116.510 119.070 -0.497 0.000 2.821 68 H HA 0.387 4.946 4.556 0.006 0.000 0.373 68 H C -1.727 173.244 175.328 -0.596 0.000 1.165 68 H CA -0.693 55.102 56.048 -0.422 0.000 1.154 68 H CB 0.861 30.246 29.762 -0.628 0.000 1.765 68 H HN 0.023 nan 8.280 nan 0.000 0.549 69 W N 3.216 124.579 121.300 0.106 0.000 2.463 69 W HA 0.379 5.044 4.660 0.007 0.000 0.316 69 W C -2.383 174.132 176.519 -0.006 0.000 1.004 69 W CA -1.583 55.792 57.345 0.049 0.000 1.309 69 W CB 1.241 30.714 29.460 0.021 0.000 1.288 69 W HN 0.439 nan 8.180 nan 0.000 0.423 70 P HA 0.413 nan 4.420 nan 0.000 0.276 70 P C -0.099 177.260 177.300 0.098 0.000 1.261 70 P CA -0.320 62.841 63.100 0.101 0.000 0.800 70 P CB 1.030 32.719 31.700 -0.018 0.000 1.066 71 A N 1.161 123.972 122.820 -0.014 0.000 2.448 71 A HA 0.130 4.454 4.320 0.007 0.000 0.239 71 A C -0.025 177.647 177.584 0.146 0.000 1.080 71 A CA 0.004 52.006 52.037 -0.059 0.000 0.779 71 A CB -0.652 18.270 19.000 -0.129 0.000 1.026 71 A HN 0.676 nan 8.150 nan 0.000 0.499 72 H N -0.438 118.591 119.070 -0.069 0.000 2.481 72 H HA 0.508 5.068 4.556 0.008 0.000 0.333 72 H C -1.058 174.087 175.328 -0.305 0.000 1.066 72 H CA -0.938 55.040 56.048 -0.117 0.000 1.209 72 H CB 1.596 31.252 29.762 -0.178 0.000 1.445 72 H HN 0.362 nan 8.280 nan 0.000 0.488 73 V N 3.589 123.205 119.914 -0.497 0.000 2.495 73 V HA 0.122 4.247 4.120 0.007 0.000 0.298 73 V C -0.215 175.509 176.094 -0.616 0.000 1.031 73 V CA -0.733 61.104 62.300 -0.771 0.000 0.871 73 V CB 1.820 32.667 31.823 -1.625 0.000 0.988 73 V HN 0.753 nan 8.190 nan 0.000 0.432 74 Q N 2.646 122.265 119.800 -0.302 0.000 2.340 74 Q HA 0.649 4.994 4.340 0.007 0.000 0.259 74 Q C -0.002 175.981 176.000 -0.028 0.000 0.964 74 Q CA -0.225 55.490 55.803 -0.146 0.000 0.900 74 Q CB 1.505 30.184 28.738 -0.099 0.000 1.228 74 Q HN 0.956 nan 8.270 nan 0.000 0.449 75 G N 2.765 111.616 108.800 0.085 0.000 3.108 75 G HA2 0.622 4.586 3.960 0.007 0.000 0.268 75 G HA3 0.622 4.586 3.960 0.007 0.000 0.268 75 G C -1.540 173.443 174.900 0.138 0.000 1.361 75 G CA -0.818 44.401 45.100 0.198 0.000 1.047 75 G HN 0.591 nan 8.290 nan 0.000 0.540 76 R N -0.728 119.855 120.500 0.139 0.000 2.514 76 R HA 0.573 4.917 4.340 0.007 0.000 0.296 76 R C -2.191 174.169 176.300 0.100 0.000 1.012 76 R CA -0.633 55.525 56.100 0.096 0.000 0.897 76 R CB 1.467 31.807 30.300 0.066 0.000 1.184 76 R HN 0.414 nan 8.270 nan 0.000 0.440 77 L N 4.973 126.257 121.223 0.102 0.000 2.491 77 L HA 0.389 4.734 4.340 0.007 0.000 0.267 77 L C -1.056 175.864 176.870 0.085 0.000 0.971 77 L CA 0.027 54.929 54.840 0.104 0.000 0.857 77 L CB 1.675 43.832 42.059 0.163 0.000 1.226 77 L HN 0.860 nan 8.230 nan 0.000 0.408 78 D N 4.149 124.584 120.400 0.060 0.000 2.751 78 D HA -0.208 4.437 4.640 0.007 0.000 0.233 78 D C 1.018 177.344 176.300 0.043 0.000 1.149 78 D CA 1.290 55.318 54.000 0.046 0.000 0.682 78 D CB -1.145 39.682 40.800 0.046 0.000 1.068 78 D HN 1.307 nan 8.370 nan 0.000 0.429 79 G N -0.227 108.598 108.800 0.043 0.000 2.153 79 G HA2 -0.363 3.601 3.960 0.007 0.000 0.252 79 G HA3 -0.363 3.601 3.960 0.007 0.000 0.252 79 G C 0.118 175.039 174.900 0.035 0.000 0.994 79 G CA 0.837 45.958 45.100 0.035 0.000 0.698 79 G HN 0.489 nan 8.290 nan 0.000 0.521 80 K N 0.629 121.057 120.400 0.047 0.000 2.274 80 K HA 0.552 4.876 4.320 0.007 0.000 0.262 80 K C 0.196 176.821 176.600 0.042 0.000 0.961 80 K CA -0.504 55.809 56.287 0.043 0.000 0.833 80 K CB 1.659 34.196 32.500 0.061 0.000 1.102 80 K HN 0.077 nan 8.250 nan 0.000 0.436 81 S N 2.728 118.438 115.700 0.018 0.000 2.549 81 S HA 0.211 4.685 4.470 0.007 0.000 0.286 81 S C 0.057 174.642 174.600 -0.025 0.000 1.314 81 S CA -0.359 57.843 58.200 0.003 0.000 1.062 81 S CB -0.174 63.016 63.200 -0.017 0.000 0.865 81 S HN 0.506 nan 8.310 nan 0.000 0.498 82 I N 1.008 121.565 120.570 -0.022 0.000 3.145 82 I HA 0.851 5.026 4.170 0.007 0.000 0.313 82 I C -1.416 174.647 176.117 -0.090 0.000 1.122 82 I CA -1.296 59.931 61.300 -0.121 0.000 0.987 82 I CB 1.687 39.614 38.000 -0.121 0.000 1.236 82 I HN 0.428 nan 8.210 nan 0.000 0.453 83 L N 4.196 125.321 121.223 -0.164 0.000 2.381 83 L HA 0.737 5.082 4.340 0.007 0.000 0.268 83 L C -1.454 175.543 176.870 0.212 0.000 0.997 83 L CA -0.099 54.687 54.840 -0.090 0.000 0.818 83 L CB 1.928 43.816 42.059 -0.285 0.000 1.310 83 L HN 0.892 nan 8.230 nan 0.000 0.416 84 W N 2.741 124.171 121.300 0.216 0.000 3.075 84 W HA 0.806 5.470 4.660 0.007 0.000 0.334 84 W C -1.658 174.992 176.519 0.218 0.000 1.243 84 W CA -0.939 56.542 57.345 0.226 0.000 1.170 84 W CB 1.327 30.885 29.460 0.162 0.000 1.452 84 W HN 0.744 nan 8.180 nan 0.000 0.572 85 S N 0.839 116.817 115.700 0.464 0.000 2.547 85 S HA 0.444 4.919 4.470 0.007 0.000 0.270 85 S C -1.482 173.541 174.600 0.706 0.000 1.150 85 S CA -0.563 57.940 58.200 0.504 0.000 0.850 85 S CB 1.881 65.327 63.200 0.410 0.000 1.118 85 S HN 0.670 nan 8.310 nan 0.000 0.461 86 Q N 2.057 122.277 119.800 0.701 0.000 2.416 86 Q HA 0.735 5.080 4.340 0.007 0.000 0.281 86 Q C -1.623 174.565 176.000 0.315 0.000 1.067 86 Q CA -0.901 55.273 55.803 0.619 0.000 0.809 86 Q CB 1.981 30.993 28.738 0.455 0.000 1.418 86 Q HN 0.799 nan 8.270 nan 0.000 0.411 87 Q N 0.005 119.952 119.800 0.245 0.000 2.575 87 Q HA 0.467 4.811 4.340 0.007 0.000 0.290 87 Q C -1.335 174.730 176.000 0.109 0.000 0.963 87 Q CA -0.929 54.920 55.803 0.075 0.000 0.783 87 Q CB 1.838 30.337 28.738 -0.398 0.000 1.467 87 Q HN 0.600 nan 8.270 nan 0.000 0.402 88 S N 0.267 115.875 115.700 -0.153 0.000 2.560 88 S HA 0.043 4.518 4.470 0.007 0.000 0.284 88 S C 0.740 175.203 174.600 -0.229 0.000 1.327 88 S CA -0.448 57.459 58.200 -0.487 0.000 1.055 88 S CB 0.368 63.225 63.200 -0.571 0.000 0.868 88 S HN 0.588 nan 8.310 nan 0.000 0.506 89 L N 6.599 127.689 121.223 -0.222 0.000 2.201 89 L HA 0.184 4.529 4.340 0.007 0.000 0.212 89 L C 0.563 177.375 176.870 -0.097 0.000 1.105 89 L CA 1.140 55.930 54.840 -0.082 0.000 0.775 89 L CB -0.288 41.740 42.059 -0.050 0.000 0.913 89 L HN 0.558 nan 8.230 nan 0.000 0.440 90 V N 1.256 121.071 119.914 -0.165 0.000 2.540 90 V HA 0.274 4.399 4.120 0.007 0.000 0.297 90 V C 1.568 177.609 176.094 -0.088 0.000 1.024 90 V CA 0.546 62.775 62.300 -0.118 0.000 1.105 90 V CB -0.094 31.650 31.823 -0.132 0.000 0.938 90 V HN 0.647 nan 8.190 nan 0.000 0.482 91 G N 4.090 112.855 108.800 -0.058 0.000 2.233 91 G HA2 -0.268 3.697 3.960 0.007 0.000 0.270 91 G HA3 -0.268 3.697 3.960 0.007 0.000 0.270 91 G C -0.164 174.713 174.900 -0.038 0.000 1.011 91 G CA 0.582 45.656 45.100 -0.044 0.000 0.762 91 G HN 0.800 nan 8.290 nan 0.000 0.511 92 L N 1.285 122.489 121.223 -0.031 0.000 2.290 92 L HA 0.683 5.028 4.340 0.007 0.000 0.284 92 L C 0.249 177.124 176.870 0.008 0.000 1.078 92 L CA -0.451 54.385 54.840 -0.007 0.000 0.815 92 L CB 0.973 43.042 42.059 0.017 0.000 1.162 92 L HN 0.372 nan 8.230 nan 0.000 0.435 93 D N 2.770 123.177 120.400 0.011 0.000 2.654 93 D HA 0.192 4.836 4.640 0.007 0.000 0.255 93 D C 0.727 177.031 176.300 0.007 0.000 1.101 93 D CA -0.559 53.443 54.000 0.003 0.000 1.116 93 D CB 0.562 41.358 40.800 -0.006 0.000 1.348 93 D HN 0.376 nan 8.370 nan 0.000 0.609 94 I N 0.102 120.663 120.570 -0.015 0.000 2.353 94 I HA -0.120 4.054 4.170 0.007 0.000 0.248 94 I C 1.081 177.187 176.117 -0.018 0.000 1.119 94 I CA 1.359 62.638 61.300 -0.035 0.000 1.417 94 I CB -0.281 37.683 38.000 -0.060 0.000 1.078 94 I HN 0.288 nan 8.210 nan 0.000 0.421 95 D N 0.391 120.789 120.400 -0.002 0.000 2.084 95 D HA -0.161 4.484 4.640 0.007 0.000 0.194 95 D C 1.342 177.668 176.300 0.044 0.000 0.990 95 D CA 0.888 54.895 54.000 0.012 0.000 0.826 95 D CB -0.327 40.479 40.800 0.011 0.000 0.971 95 D HN 0.421 nan 8.370 nan 0.000 0.453 99 A N 0.633 123.528 122.820 0.125 0.000 1.902 99 A HA -0.171 4.153 4.320 0.007 0.000 0.217 99 A C 1.515 179.266 177.584 0.279 0.000 1.181 99 A CA 1.574 53.713 52.037 0.171 0.000 0.623 99 A CB -0.960 18.132 19.000 0.154 0.000 0.818 99 A HN 0.694 nan 8.150 nan 0.000 0.443 100 W N 0.412 121.770 121.300 0.098 0.000 2.381 100 W HA -0.097 4.567 4.660 0.006 0.000 0.301 100 W C 1.656 178.263 176.519 0.148 0.000 1.205 100 W CA 1.395 58.825 57.345 0.141 0.000 1.285 100 W CB -0.790 28.735 29.460 0.108 0.000 1.133 100 W HN 0.277 nan 8.180 nan 0.000 0.521 101 L N 1.450 122.698 121.223 0.041 0.000 2.042 101 L HA -0.181 4.163 4.340 0.007 0.000 0.210 101 L C 2.312 179.241 176.870 0.099 0.000 1.076 101 L CA 2.454 57.250 54.840 -0.074 0.000 0.749 101 L CB -1.092 40.904 42.059 -0.105 0.000 0.893 101 L HN 0.065 nan 8.230 nan 0.000 0.432 102 E N -0.938 119.333 120.200 0.119 0.000 2.058 102 E HA -0.245 4.109 4.350 0.007 0.000 0.194 102 E C 2.351 179.055 176.600 0.172 0.000 0.997 102 E CA 1.338 57.816 56.400 0.130 0.000 0.801 102 E CB -0.138 29.628 29.700 0.109 0.000 0.746 102 E HN 0.416 nan 8.360 nan 0.000 0.450 103 R N -0.300 120.351 120.500 0.252 0.000 2.083 103 R HA -0.158 4.187 4.340 0.007 0.000 0.237 103 R C 2.285 178.793 176.300 0.347 0.000 1.137 103 R CA 1.387 57.693 56.100 0.343 0.000 0.951 103 R CB -0.390 30.213 30.300 0.506 0.000 0.851 103 R HN 0.180 nan 8.270 nan 0.000 0.434 104 F N 1.442 121.407 119.950 0.026 0.000 2.075 104 F HA -0.159 4.372 4.527 0.005 0.000 0.297 104 F C 2.073 177.765 175.800 -0.179 0.000 1.113 104 F CA 1.329 59.132 58.000 -0.328 0.000 1.218 104 F CB -0.338 38.364 39.000 -0.496 0.000 0.984 104 F HN -0.102 nan 8.300 nan 0.000 0.472 105 I N 0.364 120.936 120.570 0.003 0.000 2.145 105 I HA -0.385 3.790 4.170 0.007 0.000 0.244 105 I C 2.044 178.114 176.117 -0.079 0.000 1.075 105 I CA 1.838 63.100 61.300 -0.065 0.000 1.332 105 I CB -0.651 37.390 38.000 0.069 0.000 1.033 105 I HN 0.130 nan 8.210 nan 0.000 0.410 106 D N 0.320 120.725 120.400 0.009 0.000 2.178 106 D HA -0.207 4.437 4.640 0.007 0.000 0.201 106 D C 1.754 178.054 176.300 0.001 0.000 0.980 106 D CA 1.310 55.327 54.000 0.028 0.000 0.842 106 D CB -0.388 40.465 40.800 0.088 0.000 0.948 106 D HN 0.382 nan 8.370 nan 0.000 0.472 107 D N 0.551 120.936 120.400 -0.026 0.000 2.091 107 D HA -0.073 4.571 4.640 0.007 0.000 0.199 107 D C 2.280 178.486 176.300 -0.158 0.000 0.980 107 D CA 0.455 54.429 54.000 -0.044 0.000 0.831 107 D CB -0.235 40.562 40.800 -0.006 0.000 0.987 107 D HN 0.128 nan 8.370 nan 0.000 0.460 108 I N 1.049 121.422 120.570 -0.329 0.000 2.091 108 I HA -0.324 3.850 4.170 0.007 0.000 0.240 108 I C 2.398 178.416 176.117 -0.165 0.000 1.046 108 I CA 1.627 62.735 61.300 -0.319 0.000 1.306 108 I CB -0.433 37.302 38.000 -0.441 0.000 1.018 108 I HN 0.136 nan 8.210 nan 0.000 0.404 109 E N 0.086 120.211 120.200 -0.124 0.000 2.114 109 E HA -0.349 4.005 4.350 0.007 0.000 0.199 109 E C 2.170 178.764 176.600 -0.011 0.000 1.008 109 E CA 1.718 58.096 56.400 -0.037 0.000 0.810 109 E CB -0.278 29.414 29.700 -0.012 0.000 0.739 109 E HN 0.600 nan 8.360 nan 0.000 0.456 110 Q N 0.667 120.453 119.800 -0.022 0.000 2.137 110 Q HA -0.067 4.277 4.340 0.007 0.000 0.198 110 Q C 2.008 177.997 176.000 -0.019 0.000 0.960 110 Q CA 0.594 56.393 55.803 -0.008 0.000 0.847 110 Q CB 0.177 28.919 28.738 0.007 0.000 0.915 110 Q HN 0.110 nan 8.270 nan 0.000 0.448 111 R N 0.007 120.480 120.500 -0.044 0.000 2.285 111 R HA -0.019 4.326 4.340 0.007 0.000 0.213 111 R C 1.718 177.996 176.300 -0.037 0.000 1.068 111 R CA 0.717 56.788 56.100 -0.049 0.000 1.004 111 R CB 0.176 30.427 30.300 -0.083 0.000 0.873 111 R HN 0.115 nan 8.270 nan 0.000 0.467 112 K N 0.473 120.860 120.400 -0.022 0.000 2.418 112 K HA -0.004 4.320 4.320 0.007 0.000 0.195 112 K C 0.127 176.726 176.600 -0.001 0.000 1.035 112 K CA 0.591 56.879 56.287 0.000 0.000 1.003 112 K CB 0.347 32.877 32.500 0.050 0.000 0.793 112 K HN 0.312 nan 8.250 nan 0.000 0.494 113 E N 0.000 120.196 120.200 -0.006 0.000 2.725 113 E HA 0.000 4.354 4.350 0.007 0.000 0.291 113 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 113 E CB 0.000 29.695 29.700 -0.009 0.000 0.812 113 E HN 0.000 nan 8.360 nan 0.000 0.440