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 1jc5_1_E DATA FIRST_RESID 4 DATA SEQUENCE EDLFICIDHV AYACPDADEA SKYYQETFGW HELHREENPE QGVVEIMMAP DATA SEQUENCE AAKLTEHMTQ VQVMAPLNDE STVAKWLAKH NGRAGLHHMA WRVDDIDAVS DATA SEQUENCE ATLRERGVQL LYDEPKLGTG GNRINFMHPK SGKGVLIELT QYPKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.564 176.600 -0.059 0.000 1.382 4 E CA 0.000 56.375 56.400 -0.041 0.000 0.976 4 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 5 D N 1.990 122.353 120.400 -0.063 0.000 2.401 5 D HA 0.134 4.774 4.640 0.000 0.000 0.254 5 D C 1.287 177.489 176.300 -0.164 0.000 1.192 5 D CA 0.239 54.189 54.000 -0.082 0.000 0.885 5 D CB 0.564 41.330 40.800 -0.056 0.000 1.147 5 D HN 0.286 nan 8.370 nan 0.000 0.478 6 L N 1.429 122.476 121.223 -0.294 0.000 2.341 6 L HA 0.081 4.421 4.340 0.000 0.000 0.214 6 L C 0.304 176.651 176.870 -0.872 0.000 1.115 6 L CA 0.616 55.081 54.840 -0.625 0.000 0.820 6 L CB -0.026 41.493 42.059 -0.900 0.000 0.944 6 L HN 0.199 nan 8.230 nan 0.000 0.452 7 F N -1.202 118.726 119.950 -0.036 0.000 2.495 7 F HA 0.360 4.887 4.527 0.000 0.000 0.327 7 F C 0.985 176.736 175.800 -0.082 0.000 1.103 7 F CA -0.834 57.130 58.000 -0.060 0.000 0.949 7 F CB 1.152 40.074 39.000 -0.130 0.000 1.142 7 F HN -0.243 nan 8.300 nan 0.000 0.457 8 I N 1.050 121.687 120.570 0.111 0.000 2.277 8 I HA -0.062 4.108 4.170 0.000 0.000 0.243 8 I C 0.608 176.791 176.117 0.109 0.000 1.094 8 I CA 0.884 62.234 61.300 0.083 0.000 1.393 8 I CB 0.010 38.025 38.000 0.025 0.000 1.078 8 I HN 0.744 nan 8.210 nan 0.000 0.417 9 C N -1.872 117.460 119.300 0.052 0.000 3.165 9 C HA 0.379 4.839 4.460 0.000 0.000 0.345 9 C C -0.660 174.291 174.990 -0.066 0.000 1.367 9 C CA -1.686 57.325 59.018 -0.011 0.000 1.205 9 C CB 0.197 27.999 27.740 0.103 0.000 1.447 9 C HN 0.100 nan 8.230 nan 0.000 0.451 10 I N 1.961 122.479 120.570 -0.088 0.000 2.452 10 I HA 0.157 4.327 4.170 0.000 0.000 0.287 10 I C 1.172 177.327 176.117 0.064 0.000 1.079 10 I CA 0.646 61.941 61.300 -0.009 0.000 1.387 10 I CB 0.754 38.769 38.000 0.025 0.000 1.404 10 I HN 0.877 nan 8.210 nan 0.000 0.522 11 D N 5.548 125.988 120.400 0.066 0.000 2.123 11 D HA -0.082 4.558 4.640 0.000 0.000 0.200 11 D C 0.325 176.756 176.300 0.218 0.000 0.976 11 D CA 1.428 55.493 54.000 0.108 0.000 0.831 11 D CB 0.381 41.241 40.800 0.100 0.000 0.974 11 D HN 0.668 nan 8.370 nan 0.000 0.469 12 H N -3.440 115.715 119.070 0.141 0.000 3.024 12 H HA 0.398 4.954 4.556 0.000 0.000 0.324 12 H C -1.680 173.692 175.328 0.073 0.000 1.347 12 H CA -1.027 55.092 56.048 0.117 0.000 1.182 12 H CB 0.298 30.124 29.762 0.106 0.000 1.889 12 H HN -0.196 nan 8.280 nan 0.000 0.528 13 V N 1.223 121.274 119.914 0.228 0.000 2.417 13 V HA 0.589 4.709 4.120 0.000 0.000 0.291 13 V C 0.543 176.691 176.094 0.089 0.000 1.024 13 V CA -0.394 61.969 62.300 0.106 0.000 0.861 13 V CB 0.995 32.881 31.823 0.105 0.000 0.985 13 V HN 0.938 nan 8.190 nan 0.000 0.436 14 A N 4.495 127.267 122.820 -0.080 0.000 2.301 14 A HA 0.670 4.990 4.320 0.000 0.000 0.298 14 A C -1.092 176.461 177.584 -0.052 0.000 1.185 14 A CA -0.296 51.643 52.037 -0.164 0.000 0.830 14 A CB 0.285 18.921 19.000 -0.607 0.000 1.112 14 A HN 0.908 nan 8.150 nan 0.000 0.508 15 Y N 2.758 122.958 120.300 -0.168 0.000 2.376 15 Y HA 0.560 5.110 4.550 0.000 0.000 0.326 15 Y C 0.055 175.855 175.900 -0.166 0.000 0.970 15 Y CA -1.012 57.008 58.100 -0.133 0.000 1.248 15 Y CB 0.822 39.223 38.460 -0.099 0.000 1.117 15 Y HN 0.854 nan 8.280 nan 0.000 0.476 16 A N 5.332 127.779 122.820 -0.622 0.000 2.331 16 A HA 0.730 5.050 4.320 0.000 0.000 0.283 16 A C -0.407 176.791 177.584 -0.643 0.000 1.142 16 A CA 0.239 51.916 52.037 -0.600 0.000 0.812 16 A CB -0.468 18.115 19.000 -0.696 0.000 1.074 16 A HN 1.176 nan 8.150 nan 0.000 0.497 17 C N 0.220 119.260 119.300 -0.432 0.000 3.321 17 C HA 0.737 5.197 4.460 0.000 0.000 0.329 17 C C -2.424 172.506 174.990 -0.101 0.000 1.394 17 C CA -1.173 57.674 59.018 -0.286 0.000 1.291 17 C CB 0.847 28.369 27.740 -0.362 0.000 1.606 17 C HN 0.512 nan 8.230 nan 0.000 0.463 18 P HA 0.047 nan 4.420 nan 0.000 0.217 18 P C -0.187 177.105 177.300 -0.013 0.000 1.151 18 P CA 1.686 64.781 63.100 -0.008 0.000 0.828 18 P CB 0.146 31.849 31.700 0.005 0.000 0.788 19 D N -1.680 118.714 120.400 -0.010 0.000 2.473 19 D HA 0.332 4.973 4.640 0.000 0.000 0.253 19 D C 0.661 176.964 176.300 0.005 0.000 1.233 19 D CA -0.521 53.477 54.000 -0.002 0.000 0.908 19 D CB 1.614 42.418 40.800 0.007 0.000 1.170 19 D HN -0.159 nan 8.370 nan 0.000 0.558 20 A N 3.783 126.597 122.820 -0.010 0.000 1.902 20 A HA -0.157 4.163 4.320 0.000 0.000 0.217 20 A C 1.611 179.202 177.584 0.012 0.000 1.181 20 A CA 1.276 53.308 52.037 -0.008 0.000 0.623 20 A CB -0.072 18.909 19.000 -0.031 0.000 0.818 20 A HN 0.605 nan 8.150 nan 0.000 0.443 21 D N -0.768 119.637 120.400 0.009 0.000 2.144 21 D HA -0.156 4.484 4.640 0.000 0.000 0.199 21 D C 1.858 178.182 176.300 0.040 0.000 0.984 21 D CA 1.478 55.489 54.000 0.018 0.000 0.834 21 D CB -0.187 40.618 40.800 0.009 0.000 0.955 21 D HN 0.705 nan 8.370 nan 0.000 0.465 22 E N 0.564 120.789 120.200 0.042 0.000 2.072 22 E HA -0.119 4.231 4.350 0.000 0.000 0.191 22 E C 2.074 178.737 176.600 0.105 0.000 0.985 22 E CA 0.834 57.267 56.400 0.056 0.000 0.801 22 E CB 0.094 29.814 29.700 0.033 0.000 0.750 22 E HN 0.147 nan 8.360 nan 0.000 0.452 23 A N 0.292 123.185 122.820 0.122 0.000 1.898 23 A HA -0.175 4.145 4.320 0.000 0.000 0.216 23 A C 2.272 179.976 177.584 0.201 0.000 1.181 23 A CA 1.789 53.951 52.037 0.209 0.000 0.620 23 A CB -0.759 18.388 19.000 0.245 0.000 0.819 23 A HN 0.307 nan 8.150 nan 0.000 0.442 24 S N -0.545 115.212 115.700 0.094 0.000 2.382 24 S HA -0.172 4.298 4.470 0.000 0.000 0.228 24 S C 2.027 176.704 174.600 0.129 0.000 1.027 24 S CA 1.767 60.014 58.200 0.079 0.000 0.991 24 S CB -0.312 62.910 63.200 0.037 0.000 0.823 24 S HN 0.583 nan 8.310 nan 0.000 0.469 25 K N -0.720 119.747 120.400 0.111 0.000 2.097 25 K HA -0.106 4.214 4.320 0.000 0.000 0.206 25 K C 2.001 178.658 176.600 0.095 0.000 1.049 25 K CA 1.560 57.900 56.287 0.087 0.000 0.933 25 K CB -0.378 32.164 32.500 0.071 0.000 0.717 25 K HN 0.514 nan 8.250 nan 0.000 0.442 26 Y N 0.358 120.656 120.300 -0.003 0.000 2.145 26 Y HA -0.270 4.280 4.550 0.000 0.000 0.286 26 Y C 1.935 177.721 175.900 -0.190 0.000 1.145 26 Y CA 1.410 59.441 58.100 -0.115 0.000 1.148 26 Y CB -0.457 37.936 38.460 -0.111 0.000 0.981 26 Y HN 0.017 nan 8.280 nan 0.000 0.507 27 Y N 0.898 121.081 120.300 -0.194 0.000 2.256 27 Y HA -0.299 4.251 4.550 -0.000 0.000 0.288 27 Y C 2.527 178.396 175.900 -0.052 0.000 1.155 27 Y CA 2.090 60.100 58.100 -0.151 0.000 1.203 27 Y CB -0.458 38.000 38.460 -0.004 0.000 0.980 27 Y HN 0.328 nan 8.280 nan 0.000 0.530 28 Q N -0.611 119.239 119.800 0.083 0.000 2.008 28 Q HA -0.137 4.203 4.340 0.000 0.000 0.196 28 Q C 2.128 178.084 176.000 -0.073 0.000 0.973 28 Q CA 1.377 57.194 55.803 0.023 0.000 0.826 28 Q CB -0.178 28.573 28.738 0.021 0.000 0.894 28 Q HN 0.501 nan 8.270 nan 0.000 0.439 29 E N 0.036 120.168 120.200 -0.113 0.000 2.031 29 E HA -0.137 4.213 4.350 0.000 0.000 0.193 29 E C 2.020 178.484 176.600 -0.226 0.000 0.994 29 E CA 1.695 58.015 56.400 -0.133 0.000 0.800 29 E CB 0.056 29.699 29.700 -0.093 0.000 0.752 29 E HN 0.265 nan 8.360 nan 0.000 0.447 30 T N 0.312 114.574 114.554 -0.485 0.000 2.809 30 T HA -0.033 4.317 4.350 0.000 0.000 0.260 30 T C 1.284 175.731 174.700 -0.422 0.000 1.039 30 T CA 0.819 62.530 62.100 -0.648 0.000 1.141 30 T CB -0.130 67.900 68.868 -1.397 0.000 0.869 30 T HN 0.039 nan 8.240 nan 0.000 0.437 31 F N 0.832 120.568 119.950 -0.357 0.000 2.754 31 F HA 0.417 4.944 4.527 0.000 0.000 0.297 31 F C 2.016 177.847 175.800 0.052 0.000 1.122 31 F CA -0.590 57.310 58.000 -0.167 0.000 1.400 31 F CB -0.895 37.914 39.000 -0.318 0.000 1.117 31 F HN 0.318 nan 8.300 nan 0.000 0.587 32 G N -0.585 108.302 108.800 0.145 0.000 2.176 32 G HA2 -0.309 3.651 3.960 0.000 0.000 0.252 32 G HA3 -0.309 3.651 3.960 0.000 0.000 0.252 32 G C 0.137 175.072 174.900 0.060 0.000 1.024 32 G CA -0.138 44.995 45.100 0.054 0.000 0.755 32 G HN 0.207 nan 8.290 nan 0.000 0.507 33 W N -0.066 121.211 121.300 -0.038 0.000 2.030 33 W HA 0.686 5.346 4.660 -0.000 0.000 0.371 33 W C 1.081 177.517 176.519 -0.138 0.000 1.456 33 W CA -0.049 57.335 57.345 0.065 0.000 1.570 33 W CB 0.457 30.090 29.460 0.290 0.000 1.249 33 W HN 0.194 nan 8.180 nan 0.000 0.677 34 H N 0.751 120.004 119.070 0.305 0.000 2.589 34 H HA 0.145 4.701 4.556 0.000 0.000 0.351 34 H C -1.062 174.379 175.328 0.188 0.000 1.074 34 H CA -0.834 55.322 56.048 0.180 0.000 1.203 34 H CB 1.920 31.726 29.762 0.074 0.000 1.558 34 H HN 0.350 nan 8.280 nan 0.000 0.522 35 E N 3.930 124.271 120.200 0.235 0.000 2.152 35 E HA 0.128 4.478 4.350 0.000 0.000 0.285 35 E C 0.076 176.766 176.600 0.151 0.000 1.043 35 E CA -0.253 56.248 56.400 0.168 0.000 0.839 35 E CB 0.651 30.415 29.700 0.107 0.000 1.069 35 E HN 0.587 nan 8.360 nan 0.000 0.399 36 L N 3.474 124.784 121.223 0.145 0.000 2.515 36 L HA 0.275 4.615 4.340 0.000 0.000 0.223 36 L C 0.375 177.350 176.870 0.174 0.000 1.079 36 L CA -0.093 54.824 54.840 0.129 0.000 0.857 36 L CB 0.252 42.373 42.059 0.104 0.000 1.050 36 L HN 0.588 nan 8.230 nan 0.000 0.476 37 H N -0.378 118.703 119.070 0.018 0.000 3.094 37 H HA 0.520 5.076 4.556 0.000 0.000 0.346 37 H C -1.332 173.991 175.328 -0.008 0.000 1.238 37 H CA -0.853 55.193 56.048 -0.003 0.000 1.209 37 H CB 1.747 31.496 29.762 -0.022 0.000 1.911 37 H HN -0.128 nan 8.280 nan 0.000 0.540 38 R N 2.972 123.176 120.500 -0.493 0.000 2.574 38 R HA 0.477 4.817 4.340 0.000 0.000 0.288 38 R C -1.290 174.775 176.300 -0.393 0.000 1.004 38 R CA -0.519 55.398 56.100 -0.305 0.000 0.895 38 R CB 1.549 31.745 30.300 -0.173 0.000 1.191 38 R HN 0.764 nan 8.270 nan 0.000 0.444 39 E N 1.794 121.877 120.200 -0.196 0.000 2.367 39 E HA 0.262 4.612 4.350 0.000 0.000 0.273 39 E C -1.590 174.971 176.600 -0.064 0.000 0.903 39 E CA -0.762 55.566 56.400 -0.120 0.000 0.764 39 E CB 2.643 32.325 29.700 -0.030 0.000 1.252 39 E HN 0.468 nan 8.360 nan 0.000 0.446 40 E N 1.678 121.851 120.200 -0.045 0.000 2.265 40 E HA 0.187 4.537 4.350 0.000 0.000 0.262 40 E C -1.484 175.106 176.600 -0.017 0.000 0.889 40 E CA -0.530 55.852 56.400 -0.031 0.000 0.789 40 E CB 1.130 30.810 29.700 -0.033 0.000 1.221 40 E HN 0.221 nan 8.360 nan 0.000 0.414 41 N N 5.367 124.059 118.700 -0.012 0.000 2.546 41 N HA 0.224 4.964 4.740 0.000 0.000 0.238 41 N C -2.181 173.324 175.510 -0.008 0.000 0.984 41 N CA -2.095 50.952 53.050 -0.006 0.000 0.935 41 N CB 1.442 39.930 38.487 0.001 0.000 1.122 41 N HN 0.231 nan 8.380 nan 0.000 0.510 42 P HA -0.167 nan 4.420 nan 0.000 0.215 42 P C 1.159 178.456 177.300 -0.006 0.000 1.153 42 P CA 1.078 64.174 63.100 -0.007 0.000 0.853 42 P CB 0.437 32.133 31.700 -0.007 0.000 0.788 43 E N 0.441 120.637 120.200 -0.006 0.000 2.026 43 E HA -0.300 4.050 4.350 0.000 0.000 0.206 43 E C 1.857 178.454 176.600 -0.005 0.000 1.028 43 E CA 1.651 58.047 56.400 -0.006 0.000 0.845 43 E CB -0.579 29.116 29.700 -0.008 0.000 0.772 43 E HN 0.268 nan 8.360 nan 0.000 0.462 44 Q N -0.612 119.186 119.800 -0.004 0.000 2.364 44 Q HA -0.009 4.331 4.340 0.000 0.000 0.207 44 Q C 0.987 176.984 176.000 -0.004 0.000 0.970 44 Q CA 0.573 56.374 55.803 -0.003 0.000 0.888 44 Q CB 0.035 28.772 28.738 -0.001 0.000 0.951 44 Q HN 0.615 nan 8.270 nan 0.000 0.469 45 G N 0.901 109.697 108.800 -0.006 0.000 2.314 45 G HA2 -0.223 3.737 3.960 0.000 0.000 0.292 45 G HA3 -0.223 3.737 3.960 0.000 0.000 0.292 45 G C -0.372 174.521 174.900 -0.011 0.000 1.059 45 G CA 0.150 45.246 45.100 -0.006 0.000 0.982 45 G HN 0.178 nan 8.290 nan 0.000 0.505 46 V N -0.504 119.399 119.914 -0.017 0.000 2.760 46 V HA 0.723 4.843 4.120 0.000 0.000 0.309 46 V C 0.087 176.162 176.094 -0.032 0.000 1.077 46 V CA -0.645 61.638 62.300 -0.029 0.000 0.910 46 V CB 2.102 33.904 31.823 -0.036 0.000 1.008 46 V HN 0.832 nan 8.190 nan 0.000 0.424 47 V N 4.175 124.065 119.914 -0.041 0.000 2.398 47 V HA 0.690 4.810 4.120 0.000 0.000 0.286 47 V C -0.435 175.627 176.094 -0.054 0.000 1.026 47 V CA 0.012 62.286 62.300 -0.043 0.000 0.868 47 V CB 1.496 33.295 31.823 -0.039 0.000 0.982 47 V HN 1.032 nan 8.190 nan 0.000 0.443 48 E N 6.658 126.827 120.200 -0.052 0.000 2.248 48 E HA 0.546 4.896 4.350 0.000 0.000 0.267 48 E C -1.743 174.825 176.600 -0.053 0.000 0.877 48 E CA -0.681 55.686 56.400 -0.056 0.000 0.759 48 E CB 2.119 31.794 29.700 -0.042 0.000 1.182 48 E HN 0.776 nan 8.360 nan 0.000 0.418 49 I N 3.634 124.172 120.570 -0.053 0.000 2.533 49 I HA 0.298 4.468 4.170 0.000 0.000 0.290 49 I C -0.367 175.735 176.117 -0.024 0.000 1.056 49 I CA -1.019 60.260 61.300 -0.035 0.000 1.057 49 I CB 1.939 39.917 38.000 -0.035 0.000 1.240 49 I HN 0.398 nan 8.210 nan 0.000 0.423 50 M N 6.472 126.090 119.600 0.029 0.000 2.113 50 M HA 0.490 4.970 4.480 0.000 0.000 0.352 50 M C -0.619 175.747 176.300 0.111 0.000 1.170 50 M CA -0.379 54.951 55.300 0.051 0.000 1.053 50 M CB 1.276 33.922 32.600 0.076 0.000 1.601 50 M HN 0.389 nan 8.290 nan 0.000 0.459 51 M N 2.371 122.064 119.600 0.155 0.000 2.508 51 M HA 0.814 5.294 4.480 0.000 0.000 0.327 51 M C -0.323 176.279 176.300 0.504 0.000 1.160 51 M CA -0.669 54.830 55.300 0.331 0.000 0.980 51 M CB 1.643 34.423 32.600 0.300 0.000 1.693 51 M HN 0.706 nan 8.290 nan 0.000 0.452 52 A N 3.280 126.366 122.820 0.444 0.000 2.498 52 A HA 0.868 5.188 4.320 0.000 0.000 0.298 52 A C -2.232 175.110 177.584 -0.403 0.000 1.075 52 A CA -1.151 50.934 52.037 0.081 0.000 0.714 52 A CB 1.620 20.636 19.000 0.027 0.000 1.299 52 A HN 0.608 nan 8.150 nan 0.000 0.407 53 P HA 0.092 nan 4.420 nan 0.000 0.229 53 P C 0.490 177.532 177.300 -0.430 0.000 1.160 53 P CA 1.492 63.830 63.100 -1.269 0.000 0.777 53 P CB 0.354 31.413 31.700 -1.069 0.000 0.814 54 A N -0.783 121.865 122.820 -0.286 0.000 2.430 54 A HA 0.678 4.998 4.320 0.000 0.000 0.300 54 A C 1.281 178.571 177.584 -0.491 0.000 1.124 54 A CA -0.035 51.829 52.037 -0.289 0.000 0.766 54 A CB 1.059 19.928 19.000 -0.217 0.000 1.328 54 A HN -0.044 nan 8.150 nan 0.000 0.424 55 A N 0.141 122.479 122.820 -0.804 0.000 2.014 55 A HA 0.156 4.476 4.320 0.000 0.000 0.218 55 A C 0.912 178.338 177.584 -0.262 0.000 1.163 55 A CA 1.105 52.737 52.037 -0.675 0.000 0.652 55 A CB -0.145 18.509 19.000 -0.576 0.000 0.808 55 A HN 0.598 nan 8.150 nan 0.000 0.449 56 K N 0.216 120.493 120.400 -0.205 0.000 2.323 56 K HA 0.567 4.887 4.320 0.000 0.000 0.259 56 K C -1.231 175.315 176.600 -0.090 0.000 0.947 56 K CA -0.436 55.783 56.287 -0.113 0.000 0.819 56 K CB 1.856 34.303 32.500 -0.089 0.000 1.109 56 K HN 0.213 nan 8.250 nan 0.000 0.429 57 L N 2.661 123.852 121.223 -0.054 0.000 2.380 57 L HA 0.149 4.489 4.340 0.000 0.000 0.273 57 L C 0.903 177.759 176.870 -0.024 0.000 1.138 57 L CA -0.072 54.751 54.840 -0.029 0.000 0.832 57 L CB 0.695 42.758 42.059 0.008 0.000 1.124 57 L HN 0.729 nan 8.230 nan 0.000 0.454 58 T N -2.119 112.424 114.554 -0.018 0.000 2.934 58 T HA 0.170 4.520 4.350 0.000 0.000 0.283 58 T C 0.950 175.641 174.700 -0.015 0.000 1.005 58 T CA -0.856 61.237 62.100 -0.012 0.000 1.041 58 T CB 1.874 70.743 68.868 0.001 0.000 1.042 58 T HN 0.533 nan 8.240 nan 0.000 0.505 59 E N 1.199 121.368 120.200 -0.052 0.000 2.181 59 E HA -0.271 4.079 4.350 0.000 0.000 0.225 59 E C 0.915 177.340 176.600 -0.292 0.000 1.073 59 E CA 2.213 58.492 56.400 -0.203 0.000 0.916 59 E CB -0.452 29.067 29.700 -0.302 0.000 0.793 59 E HN 0.906 nan 8.360 nan 0.000 0.472 60 H N -1.599 117.468 119.070 -0.005 0.000 2.469 60 H HA 0.315 4.871 4.556 0.000 0.000 0.286 60 H C 0.096 175.425 175.328 0.002 0.000 1.106 60 H CA -0.278 55.764 56.048 -0.010 0.000 1.055 60 H CB -0.105 29.642 29.762 -0.026 0.000 1.618 60 H HN 0.051 nan 8.280 nan 0.000 0.559 61 M N 1.982 121.637 119.600 0.092 0.000 2.184 61 M HA 0.113 4.593 4.480 0.000 0.000 0.351 61 M C -0.510 175.846 176.300 0.094 0.000 1.395 61 M CA 0.055 55.395 55.300 0.066 0.000 1.117 61 M CB 0.356 32.968 32.600 0.021 0.000 1.708 61 M HN 0.127 nan 8.290 nan 0.000 0.468 62 T N 5.509 120.126 114.554 0.106 0.000 2.869 62 T HA 0.249 4.599 4.350 0.000 0.000 0.295 62 T C -0.283 174.543 174.700 0.210 0.000 0.987 62 T CA -0.310 61.883 62.100 0.155 0.000 1.109 62 T CB 0.812 69.767 68.868 0.145 0.000 0.932 62 T HN 0.669 nan 8.240 nan 0.000 0.518 63 Q N 1.013 120.971 119.800 0.263 0.000 2.240 63 Q HA 0.671 5.011 4.340 0.000 0.000 0.260 63 Q C -0.924 175.281 176.000 0.341 0.000 1.018 63 Q CA -1.009 54.986 55.803 0.321 0.000 0.898 63 Q CB 1.821 30.706 28.738 0.245 0.000 1.301 63 Q HN 0.347 nan 8.270 nan 0.000 0.469 64 V N 1.560 121.678 119.914 0.340 0.000 2.384 64 V HA 0.180 4.300 4.120 0.000 0.000 0.287 64 V C -0.624 175.484 176.094 0.022 0.000 1.020 64 V CA -0.462 61.923 62.300 0.142 0.000 0.850 64 V CB 1.458 33.254 31.823 -0.044 0.000 0.987 64 V HN 0.635 nan 8.190 nan 0.000 0.436 65 Q N 4.586 124.375 119.800 -0.019 0.000 2.331 65 Q HA 0.480 4.820 4.340 0.000 0.000 0.257 65 Q C -1.218 174.731 176.000 -0.085 0.000 0.957 65 Q CA -0.482 55.251 55.803 -0.117 0.000 0.923 65 Q CB 1.633 30.197 28.738 -0.289 0.000 1.212 65 Q HN 0.587 nan 8.270 nan 0.000 0.443 66 V N 6.491 126.352 119.914 -0.088 0.000 2.408 66 V HA 0.273 4.393 4.120 0.000 0.000 0.267 66 V C 0.104 176.139 176.094 -0.098 0.000 1.047 66 V CA 0.020 62.288 62.300 -0.053 0.000 0.937 66 V CB 0.719 32.507 31.823 -0.059 0.000 0.999 66 V HN 0.863 nan 8.190 nan 0.000 0.472 67 M N 4.758 124.263 119.600 -0.158 0.000 2.364 67 M HA 0.842 5.322 4.480 0.000 0.000 0.334 67 M C -0.303 175.893 176.300 -0.172 0.000 1.107 67 M CA -0.373 54.822 55.300 -0.175 0.000 0.988 67 M CB 2.152 34.600 32.600 -0.253 0.000 1.673 67 M HN 0.642 nan 8.290 nan 0.000 0.441 68 A N 3.394 126.146 122.820 -0.113 0.000 2.539 68 A HA 0.991 5.311 4.320 0.000 0.000 0.296 68 A C -3.007 174.548 177.584 -0.049 0.000 1.073 68 A CA -1.590 50.400 52.037 -0.078 0.000 0.700 68 A CB 1.717 20.683 19.000 -0.057 0.000 1.296 68 A HN 0.461 nan 8.150 nan 0.000 0.405 69 P HA 0.510 nan 4.420 nan 0.000 0.279 69 P C 0.038 177.333 177.300 -0.009 0.000 1.252 69 P CA -0.310 62.785 63.100 -0.008 0.000 0.811 69 P CB 0.798 32.506 31.700 0.013 0.000 1.035 70 L N 0.348 121.568 121.223 -0.006 0.000 2.817 70 L HA 0.292 4.632 4.340 0.000 0.000 0.248 70 L C -0.094 176.775 176.870 -0.001 0.000 1.133 70 L CA 0.217 55.053 54.840 -0.006 0.000 0.935 70 L CB -0.117 41.937 42.059 -0.009 0.000 1.266 70 L HN 0.589 nan 8.230 nan 0.000 0.535 71 N N -4.139 114.563 118.700 0.003 0.000 3.452 71 N HA 0.027 4.767 4.740 0.000 0.000 0.231 71 N C -0.613 174.905 175.510 0.012 0.000 1.264 71 N CA -0.615 52.438 53.050 0.006 0.000 0.928 71 N CB 0.294 38.783 38.487 0.004 0.000 1.547 71 N HN -0.287 nan 8.380 nan 0.000 0.509 72 D N -0.118 120.290 120.400 0.012 0.000 2.315 72 D HA -0.136 4.504 4.640 0.000 0.000 0.211 72 D C 0.898 177.210 176.300 0.020 0.000 0.977 72 D CA 1.187 55.197 54.000 0.017 0.000 0.894 72 D CB 0.167 40.974 40.800 0.012 0.000 0.910 72 D HN 0.521 nan 8.370 nan 0.000 0.490 73 E N 0.436 120.645 120.200 0.016 0.000 2.158 73 E HA -0.023 4.327 4.350 0.000 0.000 0.191 73 E C 1.063 177.677 176.600 0.022 0.000 0.982 73 E CA 0.191 56.601 56.400 0.017 0.000 0.823 73 E CB -0.474 29.233 29.700 0.010 0.000 0.766 73 E HN 0.343 nan 8.360 nan 0.000 0.468 74 S N 0.445 116.158 115.700 0.021 0.000 2.553 74 S HA -0.025 4.445 4.470 0.000 0.000 0.271 74 S C 1.252 175.878 174.600 0.043 0.000 1.362 74 S CA 0.392 58.605 58.200 0.023 0.000 1.010 74 S CB 0.692 63.900 63.200 0.014 0.000 0.865 74 S HN 0.011 nan 8.310 nan 0.000 0.543 75 T N 1.064 115.642 114.554 0.041 0.000 2.904 75 T HA -0.035 4.315 4.350 0.000 0.000 0.267 75 T C 1.829 176.610 174.700 0.135 0.000 1.059 75 T CA 0.986 63.131 62.100 0.075 0.000 1.137 75 T CB -0.375 68.519 68.868 0.043 0.000 0.879 75 T HN 0.465 nan 8.240 nan 0.000 0.467 76 V N 1.855 121.815 119.914 0.077 0.000 2.358 76 V HA -0.147 3.973 4.120 0.000 0.000 0.246 76 V C 2.914 179.128 176.094 0.200 0.000 1.047 76 V CA 1.638 63.998 62.300 0.100 0.000 1.035 76 V CB -1.261 30.548 31.823 -0.023 0.000 0.658 76 V HN 0.506 nan 8.190 nan 0.000 0.452 77 A N 0.146 123.038 122.820 0.120 0.000 1.865 77 A HA -0.279 4.042 4.320 0.000 0.000 0.217 77 A C 2.294 179.956 177.584 0.130 0.000 1.191 77 A CA 2.242 54.343 52.037 0.107 0.000 0.623 77 A CB -0.529 18.506 19.000 0.060 0.000 0.826 77 A HN 0.544 nan 8.150 nan 0.000 0.444 78 K N -2.055 118.421 120.400 0.126 0.000 2.103 78 K HA -0.221 4.099 4.320 0.000 0.000 0.207 78 K C 1.833 178.523 176.600 0.149 0.000 1.048 78 K CA 1.607 57.958 56.287 0.106 0.000 0.930 78 K CB -0.265 32.288 32.500 0.090 0.000 0.716 78 K HN 0.742 nan 8.250 nan 0.000 0.444 79 W N 1.762 123.113 121.300 0.085 0.000 2.379 79 W HA -0.133 4.527 4.660 -0.000 0.000 0.307 79 W C 1.610 178.241 176.519 0.186 0.000 1.200 79 W CA 1.152 58.589 57.345 0.153 0.000 1.297 79 W CB -0.225 29.355 29.460 0.201 0.000 1.140 79 W HN -0.089 nan 8.180 nan 0.000 0.507 80 L N 0.414 121.858 121.223 0.369 0.000 2.017 80 L HA -0.209 4.131 4.340 0.000 0.000 0.208 80 L C 2.746 179.617 176.870 0.003 0.000 1.073 80 L CA 1.582 56.532 54.840 0.184 0.000 0.745 80 L CB -1.321 40.868 42.059 0.217 0.000 0.894 80 L HN 0.095 nan 8.230 nan 0.000 0.432 81 A N -0.521 122.309 122.820 0.017 0.000 1.940 81 A HA -0.200 4.120 4.320 0.000 0.000 0.219 81 A C 2.238 179.765 177.584 -0.095 0.000 1.176 81 A CA 1.444 53.466 52.037 -0.026 0.000 0.631 81 A CB -0.315 18.680 19.000 -0.008 0.000 0.814 81 A HN 0.204 nan 8.150 nan 0.000 0.446 82 K N -0.446 119.864 120.400 -0.150 0.000 2.209 82 K HA -0.121 4.199 4.320 0.000 0.000 0.204 82 K C 0.475 176.804 176.600 -0.451 0.000 1.048 82 K CA 1.259 57.376 56.287 -0.283 0.000 0.940 82 K CB -0.404 31.893 32.500 -0.339 0.000 0.729 82 K HN 0.729 nan 8.250 nan 0.000 0.451 83 H N 0.723 119.550 119.070 -0.405 0.000 2.488 83 H HA 0.214 4.770 4.556 0.000 0.000 0.294 83 H C -0.381 174.826 175.328 -0.202 0.000 1.088 83 H CA -0.337 55.494 56.048 -0.361 0.000 1.086 83 H CB -0.188 29.232 29.762 -0.569 0.000 1.569 83 H HN 0.136 nan 8.280 nan 0.000 0.548 84 N N 0.338 118.987 118.700 -0.086 0.000 2.747 84 N HA -0.179 4.561 4.740 0.000 0.000 0.249 84 N C 1.100 176.599 175.510 -0.018 0.000 1.107 84 N CA 1.027 54.049 53.050 -0.048 0.000 0.707 84 N CB -1.465 36.997 38.487 -0.041 0.000 1.054 84 N HN 0.793 nan 8.380 nan 0.000 0.555 85 G N 0.067 108.860 108.800 -0.012 0.000 2.153 85 G HA2 -0.387 3.573 3.960 0.000 0.000 0.252 85 G HA3 -0.387 3.573 3.960 0.000 0.000 0.252 85 G C 0.016 174.933 174.900 0.028 0.000 0.994 85 G CA 0.684 45.792 45.100 0.013 0.000 0.698 85 G HN 0.740 nan 8.290 nan 0.000 0.521 86 R N 0.426 120.941 120.500 0.026 0.000 2.221 86 R HA 0.658 4.998 4.340 0.000 0.000 0.327 86 R C 0.842 177.193 176.300 0.085 0.000 1.033 86 R CA 0.111 56.240 56.100 0.048 0.000 0.887 86 R CB 0.407 30.734 30.300 0.045 0.000 1.057 86 R HN 0.547 nan 8.270 nan 0.000 0.455 87 A N 2.947 125.828 122.820 0.102 0.000 2.406 87 A HA 0.587 4.907 4.320 0.000 0.000 0.243 87 A C 0.273 177.972 177.584 0.192 0.000 1.082 87 A CA 0.524 52.618 52.037 0.094 0.000 0.786 87 A CB 0.642 19.636 19.000 -0.011 0.000 1.029 87 A HN 0.960 nan 8.150 nan 0.000 0.495 88 G N -0.919 107.984 108.800 0.172 0.000 2.322 88 G HA2 0.445 4.405 3.960 0.000 0.000 0.295 88 G HA3 0.445 4.405 3.960 0.000 0.000 0.295 88 G C -1.052 173.989 174.900 0.235 0.000 1.369 88 G CA -1.062 44.225 45.100 0.312 0.000 0.821 88 G HN 0.795 nan 8.290 nan 0.000 0.536 89 L N 1.572 122.942 121.223 0.246 0.000 2.559 89 L HA 0.131 4.471 4.340 0.000 0.000 0.274 89 L C 1.624 178.520 176.870 0.044 0.000 1.205 89 L CA -0.402 54.528 54.840 0.150 0.000 0.907 89 L CB 0.606 42.744 42.059 0.132 0.000 1.153 89 L HN 0.782 nan 8.230 nan 0.000 0.490 90 H N 4.035 122.978 119.070 -0.212 0.000 2.348 90 H HA 0.152 4.708 4.556 0.000 0.000 0.313 90 H C 0.021 175.322 175.328 -0.044 0.000 1.051 90 H CA 0.772 56.599 56.048 -0.368 0.000 1.420 90 H CB 0.787 30.175 29.762 -0.623 0.000 1.484 90 H HN 0.784 nan 8.280 nan 0.000 0.609 91 H N -1.264 117.865 119.070 0.099 0.000 2.948 91 H HA 0.319 4.875 4.556 0.000 0.000 0.315 91 H C -1.220 174.143 175.328 0.058 0.000 1.360 91 H CA -0.979 55.110 56.048 0.069 0.000 1.125 91 H CB 1.223 31.080 29.762 0.159 0.000 1.844 91 H HN 0.090 nan 8.280 nan 0.000 0.529 92 M N 1.111 120.741 119.600 0.049 0.000 2.404 92 M HA 0.615 5.095 4.480 0.000 0.000 0.338 92 M C -0.511 175.715 176.300 -0.123 0.000 1.150 92 M CA -0.828 54.442 55.300 -0.049 0.000 1.016 92 M CB 2.118 34.698 32.600 -0.033 0.000 1.672 92 M HN 0.745 nan 8.290 nan 0.000 0.448 93 A N 2.920 125.612 122.820 -0.212 0.000 2.330 93 A HA 0.707 5.027 4.320 0.000 0.000 0.313 93 A C -1.972 175.600 177.584 -0.020 0.000 1.124 93 A CA -0.532 51.311 52.037 -0.324 0.000 0.774 93 A CB 0.746 19.221 19.000 -0.875 0.000 1.198 93 A HN 0.805 nan 8.150 nan 0.000 0.465 94 W N 1.966 123.114 121.300 -0.255 0.000 2.376 94 W HA 0.491 5.151 4.660 -0.000 0.000 0.312 94 W C 0.614 177.106 176.519 -0.046 0.000 1.060 94 W CA -1.126 56.094 57.345 -0.209 0.000 1.221 94 W CB 0.819 29.976 29.460 -0.504 0.000 1.281 94 W HN 0.711 nan 8.180 nan 0.000 0.456 95 R N 2.781 123.382 120.500 0.167 0.000 2.389 95 R HA 0.431 4.771 4.340 0.000 0.000 0.295 95 R C -0.366 176.014 176.300 0.133 0.000 1.075 95 R CA -0.117 56.014 56.100 0.051 0.000 1.005 95 R CB 0.762 30.972 30.300 -0.149 0.000 0.987 95 R HN 0.397 nan 8.270 nan 0.000 0.452 96 V N 0.540 120.500 119.914 0.077 0.000 2.960 96 V HA 0.274 4.394 4.120 0.000 0.000 0.315 96 V C 0.461 176.536 176.094 -0.031 0.000 1.087 96 V CA -0.781 61.543 62.300 0.040 0.000 0.982 96 V CB 1.997 33.851 31.823 0.051 0.000 1.039 96 V HN 0.812 nan 8.190 nan 0.000 0.437 97 D N 0.614 120.985 120.400 -0.049 0.000 2.149 97 D HA -0.058 4.582 4.640 0.000 0.000 0.206 97 D C 0.003 176.291 176.300 -0.020 0.000 0.967 97 D CA 1.340 55.316 54.000 -0.041 0.000 0.848 97 D CB 0.527 41.301 40.800 -0.044 0.000 0.998 97 D HN 0.819 nan 8.370 nan 0.000 0.474 98 D N 0.549 120.933 120.400 -0.026 0.000 2.420 98 D HA 0.068 4.708 4.640 0.000 0.000 0.255 98 D C 1.195 177.490 176.300 -0.008 0.000 1.185 98 D CA -0.432 53.561 54.000 -0.012 0.000 0.904 98 D CB 0.720 41.509 40.800 -0.019 0.000 1.102 98 D HN 0.119 nan 8.370 nan 0.000 0.534 99 I N 2.875 123.454 120.570 0.015 0.000 2.264 99 I HA -0.239 3.931 4.170 0.000 0.000 0.248 99 I C 1.308 177.440 176.117 0.025 0.000 1.111 99 I CA 1.220 62.537 61.300 0.029 0.000 1.382 99 I CB 0.401 38.430 38.000 0.049 0.000 1.060 99 I HN 0.299 nan 8.210 nan 0.000 0.418 100 D N 1.067 121.480 120.400 0.022 0.000 2.084 100 D HA -0.186 4.454 4.640 0.000 0.000 0.194 100 D C 2.217 178.523 176.300 0.010 0.000 0.990 100 D CA 1.716 55.729 54.000 0.021 0.000 0.826 100 D CB -0.239 40.573 40.800 0.019 0.000 0.971 100 D HN 0.498 nan 8.370 nan 0.000 0.453 101 A N 0.802 123.620 122.820 -0.003 0.000 1.883 101 A HA -0.152 4.168 4.320 0.000 0.000 0.217 101 A C 2.602 180.170 177.584 -0.027 0.000 1.186 101 A CA 1.467 53.495 52.037 -0.016 0.000 0.624 101 A CB -0.873 18.111 19.000 -0.026 0.000 0.822 101 A HN 0.151 nan 8.150 nan 0.000 0.444 102 V N -0.071 119.817 119.914 -0.044 0.000 2.407 102 V HA -0.223 3.897 4.120 0.000 0.000 0.248 102 V C 2.781 178.868 176.094 -0.013 0.000 1.055 102 V CA 2.316 64.573 62.300 -0.072 0.000 1.049 102 V CB -0.761 30.991 31.823 -0.118 0.000 0.662 102 V HN 0.564 nan 8.190 nan 0.000 0.455 103 S N -0.019 115.691 115.700 0.017 0.000 2.382 103 S HA -0.144 4.326 4.470 0.000 0.000 0.228 103 S C 2.215 176.834 174.600 0.033 0.000 1.027 103 S CA 1.320 59.544 58.200 0.040 0.000 0.991 103 S CB -0.431 62.797 63.200 0.047 0.000 0.823 103 S HN 0.658 nan 8.310 nan 0.000 0.469 104 A N 1.609 124.441 122.820 0.020 0.000 1.845 104 A HA -0.140 4.180 4.320 0.000 0.000 0.215 104 A C 2.356 179.949 177.584 0.016 0.000 1.195 104 A CA 2.197 54.245 52.037 0.018 0.000 0.616 104 A CB -1.591 17.415 19.000 0.010 0.000 0.832 104 A HN 0.467 nan 8.150 nan 0.000 0.443 105 T N 0.873 115.429 114.554 0.004 0.000 2.635 105 T HA -0.191 4.159 4.350 0.000 0.000 0.267 105 T C 1.813 176.526 174.700 0.022 0.000 1.040 105 T CA 1.774 63.875 62.100 0.002 0.000 1.156 105 T CB -0.569 68.285 68.868 -0.023 0.000 0.863 105 T HN 0.376 nan 8.240 nan 0.000 0.430 106 L N 0.223 121.468 121.223 0.037 0.000 2.083 106 L HA -0.085 4.255 4.340 0.000 0.000 0.209 106 L C 2.924 179.829 176.870 0.058 0.000 1.083 106 L CA 1.345 56.225 54.840 0.067 0.000 0.752 106 L CB -0.561 41.559 42.059 0.101 0.000 0.899 106 L HN 0.159 nan 8.230 nan 0.000 0.433 107 R N 0.207 120.736 120.500 0.049 0.000 2.120 107 R HA -0.156 4.184 4.340 0.000 0.000 0.234 107 R C 2.147 178.468 176.300 0.036 0.000 1.123 107 R CA 1.376 57.503 56.100 0.045 0.000 0.975 107 R CB -0.243 30.082 30.300 0.042 0.000 0.866 107 R HN 0.554 nan 8.270 nan 0.000 0.446 108 E N 0.300 120.518 120.200 0.030 0.000 2.047 108 E HA -0.116 4.234 4.350 0.000 0.000 0.191 108 E C 1.832 178.448 176.600 0.027 0.000 0.987 108 E CA 0.583 56.998 56.400 0.024 0.000 0.799 108 E CB -0.047 29.664 29.700 0.019 0.000 0.752 108 E HN 0.166 nan 8.360 nan 0.000 0.449 109 R N 0.003 120.524 120.500 0.034 0.000 2.341 109 R HA -0.046 4.294 4.340 0.000 0.000 0.213 109 R C 1.317 177.640 176.300 0.039 0.000 1.082 109 R CA 0.977 57.100 56.100 0.039 0.000 1.017 109 R CB -0.290 30.042 30.300 0.053 0.000 0.860 109 R HN 0.438 nan 8.270 nan 0.000 0.473 110 G N -0.058 108.764 108.800 0.037 0.000 2.148 110 G HA2 -0.228 3.732 3.960 0.000 0.000 0.203 110 G HA3 -0.228 3.732 3.960 0.000 0.000 0.203 110 G C 0.054 174.977 174.900 0.038 0.000 0.993 110 G CA 0.000 45.119 45.100 0.032 0.000 0.661 110 G HN 0.138 nan 8.290 nan 0.000 0.518 111 V N 0.926 120.871 119.914 0.052 0.000 2.649 111 V HA 0.483 4.603 4.120 0.000 0.000 0.292 111 V C 0.578 176.715 176.094 0.072 0.000 1.055 111 V CA -0.032 62.307 62.300 0.064 0.000 1.023 111 V CB 1.655 33.526 31.823 0.080 0.000 0.992 111 V HN 0.406 nan 8.190 nan 0.000 0.480 112 Q N 3.872 123.730 119.800 0.097 0.000 2.322 112 Q HA 0.592 4.933 4.340 0.000 0.000 0.265 112 Q C -1.142 175.009 176.000 0.251 0.000 0.985 112 Q CA -0.474 55.422 55.803 0.156 0.000 0.849 112 Q CB 2.195 30.990 28.738 0.096 0.000 1.274 112 Q HN 0.591 nan 8.270 nan 0.000 0.449 113 L N 2.376 123.697 121.223 0.164 0.000 2.375 113 L HA 0.316 4.656 4.340 0.000 0.000 0.268 113 L C 1.256 178.072 176.870 -0.090 0.000 1.058 113 L CA -0.450 54.409 54.840 0.032 0.000 0.803 113 L CB 0.783 42.861 42.059 0.032 0.000 1.212 113 L HN 0.637 nan 8.230 nan 0.000 0.451 114 L N 0.606 121.633 121.223 -0.327 0.000 1.973 114 L HA -0.069 4.271 4.340 0.000 0.000 0.208 114 L C 0.087 176.825 176.870 -0.219 0.000 1.073 114 L CA 1.294 55.832 54.840 -0.503 0.000 0.746 114 L CB 0.110 41.683 42.059 -0.810 0.000 0.891 114 L HN 0.402 nan 8.230 nan 0.000 0.433 115 Y N 0.304 120.622 120.300 0.029 0.000 2.301 115 Y HA 0.085 4.635 4.550 0.000 0.000 0.325 115 Y C 1.284 177.211 175.900 0.046 0.000 1.203 115 Y CA -1.346 56.779 58.100 0.041 0.000 1.255 115 Y CB 0.213 38.709 38.460 0.060 0.000 1.232 115 Y HN 0.091 nan 8.280 nan 0.000 0.501 116 D N 0.606 121.132 120.400 0.209 0.000 2.144 116 D HA -0.084 4.556 4.640 0.000 0.000 0.200 116 D C 0.029 176.400 176.300 0.118 0.000 0.978 116 D CA 1.446 55.524 54.000 0.129 0.000 0.833 116 D CB 0.509 41.366 40.800 0.095 0.000 0.961 116 D HN 0.573 nan 8.370 nan 0.000 0.470 117 E N 0.009 120.287 120.200 0.131 0.000 2.336 117 E HA 0.397 4.747 4.350 0.000 0.000 0.267 117 E C -2.530 174.148 176.600 0.130 0.000 0.906 117 E CA -2.224 54.236 56.400 0.100 0.000 0.781 117 E CB 1.605 31.339 29.700 0.058 0.000 1.261 117 E HN -0.156 nan 8.360 nan 0.000 0.436 118 P HA 0.070 nan 4.420 nan 0.000 0.267 118 P C -0.476 176.869 177.300 0.076 0.000 1.205 118 P CA 0.368 63.539 63.100 0.120 0.000 0.765 118 P CB 0.585 32.336 31.700 0.083 0.000 0.828 119 K N 2.043 122.494 120.400 0.085 0.000 2.166 119 K HA 0.410 4.730 4.320 0.000 0.000 0.245 119 K C -0.008 176.608 176.600 0.027 0.000 0.967 119 K CA -1.186 55.083 56.287 -0.030 0.000 0.863 119 K CB 1.338 33.685 32.500 -0.255 0.000 1.107 119 K HN 0.423 nan 8.250 nan 0.000 0.436 120 L N 1.292 122.514 121.223 -0.000 0.000 2.490 120 L HA 0.188 4.528 4.340 0.000 0.000 0.274 120 L C 0.117 177.017 176.870 0.050 0.000 1.201 120 L CA 0.355 55.209 54.840 0.024 0.000 0.869 120 L CB 0.380 42.443 42.059 0.006 0.000 1.123 120 L HN 0.774 nan 8.230 nan 0.000 0.484 121 G N 2.317 111.159 108.800 0.071 0.000 3.107 121 G HA2 0.506 4.466 3.960 0.000 0.000 0.232 121 G HA3 0.506 4.466 3.960 0.000 0.000 0.232 121 G C -0.679 174.264 174.900 0.072 0.000 1.339 121 G CA -0.022 45.136 45.100 0.095 0.000 1.033 121 G HN 0.709 nan 8.290 nan 0.000 0.567 122 T N -2.869 111.732 114.554 0.079 0.000 2.913 122 T HA 0.436 4.786 4.350 0.000 0.000 0.297 122 T C 1.437 176.151 174.700 0.024 0.000 1.029 122 T CA 0.928 63.066 62.100 0.063 0.000 1.104 122 T CB 1.047 69.957 68.868 0.069 0.000 0.964 122 T HN 2.260 nan 8.240 nan 0.000 0.532 123 G N 0.917 109.724 108.800 0.011 0.000 2.175 123 G HA2 0.057 4.017 3.960 0.000 0.000 0.265 123 G HA3 0.057 4.017 3.960 0.000 0.000 0.265 123 G C 1.083 175.925 174.900 -0.097 0.000 0.979 123 G CA 0.620 45.653 45.100 -0.111 0.000 0.663 123 G HN 2.435 nan 8.290 nan 0.000 0.533 124 G N -1.453 107.330 108.800 -0.028 0.000 2.176 124 G HA2 -0.254 3.706 3.960 0.000 0.000 0.232 124 G HA3 -0.254 3.706 3.960 0.000 0.000 0.232 124 G C 0.162 175.073 174.900 0.018 0.000 0.986 124 G CA 0.422 45.514 45.100 -0.013 0.000 0.643 124 G HN 1.068 nan 8.290 nan 0.000 0.522 125 N N 0.877 119.601 118.700 0.040 0.000 2.492 125 N HA 0.301 5.041 4.740 0.000 0.000 0.260 125 N C 0.441 176.011 175.510 0.101 0.000 1.215 125 N CA 0.258 53.374 53.050 0.111 0.000 0.923 125 N CB 0.422 39.013 38.487 0.173 0.000 1.092 125 N HN 0.435 nan 8.380 nan 0.000 0.448 126 R N 1.717 122.281 120.500 0.107 0.000 2.229 126 R HA 0.483 4.823 4.340 0.000 0.000 0.328 126 R C 0.293 176.650 176.300 0.095 0.000 1.009 126 R CA -0.442 55.711 56.100 0.088 0.000 0.864 126 R CB 0.686 31.031 30.300 0.075 0.000 1.085 126 R HN 0.634 nan 8.270 nan 0.000 0.453 127 I N -1.015 119.617 120.570 0.104 0.000 3.108 127 I HA 0.643 4.813 4.170 0.000 0.000 0.312 127 I C -0.899 175.296 176.117 0.130 0.000 1.095 127 I CA -0.970 60.375 61.300 0.074 0.000 1.000 127 I CB 2.744 40.782 38.000 0.063 0.000 1.229 127 I HN 0.410 nan 8.210 nan 0.000 0.454 128 N N 1.009 119.688 118.700 -0.034 0.000 3.116 128 N HA 0.561 5.301 4.740 0.000 0.000 0.244 128 N C -2.162 173.112 175.510 -0.392 0.000 1.485 128 N CA -0.435 52.627 53.050 0.019 0.000 0.884 128 N CB 2.025 40.550 38.487 0.064 0.000 1.415 128 N HN 0.606 nan 8.380 nan 0.000 0.524 129 F N 0.842 120.625 119.950 -0.279 0.000 2.556 129 F HA 0.526 5.053 4.527 0.000 0.000 0.314 129 F C 0.413 176.049 175.800 -0.273 0.000 1.106 129 F CA -0.557 57.260 58.000 -0.305 0.000 0.911 129 F CB 1.689 40.438 39.000 -0.420 0.000 1.190 129 F HN 0.194 nan 8.300 nan 0.000 0.448 130 M N 4.273 123.820 119.600 -0.089 0.000 2.497 130 M HA 0.158 4.638 4.480 0.000 0.000 0.336 130 M C -0.201 176.085 176.300 -0.023 0.000 1.378 130 M CA -0.326 54.936 55.300 -0.063 0.000 1.375 130 M CB -0.313 32.219 32.600 -0.115 0.000 1.337 130 M HN 0.454 nan 8.290 nan 0.000 0.461 131 H N 3.478 122.529 119.070 -0.032 0.000 3.106 131 H HA -0.131 4.425 4.556 0.000 0.000 0.265 131 H C -1.654 173.651 175.328 -0.040 0.000 0.829 131 H CA 0.383 56.408 56.048 -0.038 0.000 1.429 131 H CB 0.093 29.838 29.762 -0.029 0.000 1.255 131 H HN 0.470 nan 8.280 nan 0.000 0.530 132 P HA -0.279 nan 4.420 nan 0.000 0.219 132 P C 1.777 179.104 177.300 0.045 0.000 1.158 132 P CA 1.804 64.932 63.100 0.047 0.000 0.895 132 P CB 0.261 31.990 31.700 0.048 0.000 0.792 133 K N -0.226 120.210 120.400 0.060 0.000 2.103 133 K HA -0.086 4.234 4.320 0.000 0.000 0.207 133 K C 1.679 178.294 176.600 0.025 0.000 1.048 133 K CA 1.673 57.974 56.287 0.024 0.000 0.930 133 K CB -0.736 31.756 32.500 -0.014 0.000 0.716 133 K HN 0.084 nan 8.250 nan 0.000 0.444 134 S N -0.747 114.982 115.700 0.048 0.000 2.603 134 S HA 0.075 4.545 4.470 0.000 0.000 0.220 134 S C 1.258 175.862 174.600 0.007 0.000 0.967 134 S CA 0.528 58.751 58.200 0.038 0.000 0.920 134 S CB 0.546 63.787 63.200 0.068 0.000 0.773 134 S HN 0.506 nan 8.310 nan 0.000 0.529 135 G N 0.465 109.257 108.800 -0.012 0.000 3.228 135 G HA2 0.261 4.221 3.960 0.000 0.000 0.245 135 G HA3 0.261 4.221 3.960 0.000 0.000 0.245 135 G C -0.223 174.663 174.900 -0.024 0.000 1.051 135 G CA -0.594 44.468 45.100 -0.063 0.000 0.809 135 G HN 0.184 nan 8.290 nan 0.000 0.531 136 K N -0.447 119.955 120.400 0.004 0.000 4.361 136 K HA -0.098 4.222 4.320 0.000 0.000 0.294 136 K C 1.321 177.932 176.600 0.017 0.000 0.970 136 K CA 1.003 57.300 56.287 0.016 0.000 0.913 136 K CB -1.689 30.827 32.500 0.027 0.000 1.583 136 K HN 1.240 nan 8.250 nan 0.000 0.438 137 G N -1.806 107.004 108.800 0.018 0.000 2.212 137 G HA2 -0.336 3.624 3.960 0.000 0.000 0.266 137 G HA3 -0.336 3.624 3.960 0.000 0.000 0.266 137 G C 0.240 175.156 174.900 0.026 0.000 0.978 137 G CA 0.204 45.319 45.100 0.025 0.000 0.632 137 G HN 0.610 nan 8.290 nan 0.000 0.537 138 V N 0.995 120.914 119.914 0.007 0.000 2.715 138 V HA 0.727 4.847 4.120 0.000 0.000 0.310 138 V C 0.149 176.225 176.094 -0.029 0.000 1.054 138 V CA -0.865 61.433 62.300 -0.004 0.000 0.928 138 V CB 1.879 33.690 31.823 -0.020 0.000 1.007 138 V HN 0.458 nan 8.190 nan 0.000 0.437 139 L N 5.585 126.804 121.223 -0.008 0.000 2.260 139 L HA 0.567 4.907 4.340 0.000 0.000 0.289 139 L C -0.546 176.305 176.870 -0.031 0.000 1.057 139 L CA 0.509 55.349 54.840 -0.000 0.000 0.811 139 L CB 0.200 42.270 42.059 0.019 0.000 1.184 139 L HN 0.504 nan 8.230 nan 0.000 0.429 140 I N 4.988 125.464 120.570 -0.156 0.000 2.362 140 I HA 0.367 4.537 4.170 0.000 0.000 0.289 140 I C -0.121 175.751 176.117 -0.408 0.000 0.994 140 I CA -0.546 60.510 61.300 -0.406 0.000 1.158 140 I CB 1.739 39.262 38.000 -0.796 0.000 1.315 140 I HN 0.627 nan 8.210 nan 0.000 0.451 141 E N 6.435 126.353 120.200 -0.470 0.000 2.231 141 E HA 0.416 4.766 4.350 0.000 0.000 0.277 141 E C -1.508 174.820 176.600 -0.453 0.000 0.999 141 E CA -0.788 55.185 56.400 -0.712 0.000 0.827 141 E CB 1.384 30.619 29.700 -0.774 0.000 1.101 141 E HN 0.327 nan 8.360 nan 0.000 0.393 142 L N 3.377 124.381 121.223 -0.364 0.000 2.289 142 L HA 0.366 4.706 4.340 0.000 0.000 0.285 142 L C 0.012 176.838 176.870 -0.073 0.000 1.049 142 L CA 0.011 54.803 54.840 -0.081 0.000 0.804 142 L CB 1.514 43.577 42.059 0.006 0.000 1.195 142 L HN 0.577 nan 8.230 nan 0.000 0.428 143 T N 4.183 118.753 114.554 0.027 0.000 3.031 143 T HA 0.342 4.692 4.350 0.000 0.000 0.305 143 T C -1.009 173.742 174.700 0.085 0.000 0.985 143 T CA -0.528 61.611 62.100 0.065 0.000 1.008 143 T CB 0.702 69.634 68.868 0.107 0.000 1.005 143 T HN 0.631 nan 8.240 nan 0.000 0.444 144 Q N 4.504 124.369 119.800 0.109 0.000 2.316 144 Q HA 0.374 4.714 4.340 0.000 0.000 0.264 144 Q C -1.076 175.067 176.000 0.237 0.000 0.987 144 Q CA -0.754 55.109 55.803 0.100 0.000 0.852 144 Q CB 0.878 29.660 28.738 0.073 0.000 1.287 144 Q HN 0.613 nan 8.270 nan 0.000 0.448 145 Y N 3.801 124.120 120.300 0.032 0.000 2.397 145 Y HA 0.179 4.729 4.550 0.000 0.000 0.335 145 Y C -1.721 174.185 175.900 0.010 0.000 1.213 145 Y CA -2.424 55.687 58.100 0.018 0.000 1.391 145 Y CB -0.114 38.350 38.460 0.007 0.000 1.293 145 Y HN 0.509 nan 8.280 nan 0.000 0.557 146 P HA 0.042 nan 4.420 nan 0.000 0.268 146 P C -0.877 176.458 177.300 0.057 0.000 1.205 146 P CA -0.133 63.004 63.100 0.061 0.000 0.771 146 P CB 0.955 32.661 31.700 0.010 0.000 0.858 147 K N 2.289 122.716 120.400 0.044 0.000 2.202 147 K HA 0.342 4.663 4.320 0.000 0.000 0.264 147 K C 0.435 177.046 176.600 0.019 0.000 1.010 147 K CA -0.323 55.985 56.287 0.035 0.000 0.940 147 K CB 0.359 32.876 32.500 0.028 0.000 0.983 147 K HN 0.439 nan 8.250 nan 0.000 0.475 148 N N 0.000 118.710 118.700 0.016 0.000 1.763 148 N HA 0.000 4.740 4.740 0.000 0.000 0.220 148 N CA 0.000 53.054 53.050 0.007 0.000 0.885 148 N CB 0.000 38.488 38.487 0.002 0.000 1.341 148 N HN 0.000 nan 8.380 nan 0.000 0.667