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 3ic4_1_A DATA FIRST_RESID -9 DATA SEQUENCE GGRENLYFQG XAEVLXYGLS TCPHCKRTLE FLKREGVDFE VIWIDKLEGE DATA SEQUENCE ERKKVIEKVH SISGSYSVPV VVKGDKHVLG YNEEKLKELI RG 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 -9 G HA2 0.000 nan 3.960 nan 0.000 0.244 -9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -9 G C 0.000 174.900 174.900 0.000 0.000 0.946 -9 G CA 0.000 45.100 45.100 0.000 0.000 0.502 -8 G N 1.175 109.976 108.800 0.003 0.000 2.171 -8 G HA2 0.067 4.027 3.960 -0.000 0.000 0.238 -8 G HA3 0.067 4.027 3.960 -0.000 0.000 0.238 -8 G C 0.225 175.129 174.900 0.006 0.000 1.039 -8 G CA 0.838 45.941 45.100 0.005 0.000 0.759 -8 G HN 1.750 nan 8.290 nan 0.000 0.501 -7 R N -1.864 118.640 120.500 0.007 0.000 2.692 -7 R HA 0.848 5.187 4.340 -0.000 0.000 0.269 -7 R C -1.477 174.831 176.300 0.014 0.000 1.030 -7 R CA -1.141 54.964 56.100 0.008 0.000 0.882 -7 R CB 1.540 31.840 30.300 0.000 0.000 1.250 -7 R HN 0.150 nan 8.270 nan 0.000 0.465 -6 E N 0.710 120.925 120.200 0.024 0.000 2.390 -6 E HA 0.236 4.585 4.350 -0.000 0.000 0.277 -6 E C -1.648 174.982 176.600 0.050 0.000 0.939 -6 E CA -0.819 55.611 56.400 0.050 0.000 0.769 -6 E CB 1.920 31.687 29.700 0.112 0.000 1.251 -6 E HN 0.581 nan 8.360 nan 0.000 0.450 -5 N N 3.656 122.404 118.700 0.079 0.000 2.497 -5 N HA 0.067 4.807 4.740 -0.000 0.000 0.271 -5 N C 0.944 176.490 175.510 0.061 0.000 1.142 -5 N CA 0.106 53.193 53.050 0.062 0.000 0.965 -5 N CB 0.692 39.238 38.487 0.100 0.000 1.077 -5 N HN 0.607 nan 8.380 nan 0.000 0.462 -4 L N 3.649 124.805 121.223 -0.112 0.000 2.079 -4 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 -4 L C 1.398 178.177 176.870 -0.152 0.000 1.081 -4 L CA 1.348 56.060 54.840 -0.213 0.000 0.752 -4 L CB -0.403 41.382 42.059 -0.457 0.000 0.896 -4 L HN 0.639 nan 8.230 nan 0.000 0.433 -3 Y N -2.062 118.268 120.300 0.050 0.000 2.395 -3 Y HA -0.158 4.392 4.550 -0.001 0.000 0.293 -3 Y C 2.159 178.091 175.900 0.054 0.000 1.123 -3 Y CA 0.246 58.357 58.100 0.019 0.000 1.227 -3 Y CB -0.645 37.801 38.460 -0.024 0.000 1.012 -3 Y HN 0.071 nan 8.280 nan 0.000 0.552 -2 F N 1.186 121.202 119.950 0.110 0.000 2.293 -2 F HA -0.141 4.386 4.527 -0.001 0.000 0.300 -2 F C 1.508 177.370 175.800 0.103 0.000 1.086 -2 F CA 1.480 59.546 58.000 0.109 0.000 1.375 -2 F CB -0.231 38.828 39.000 0.099 0.000 1.045 -2 F HN 0.027 nan 8.300 nan 0.000 0.516 -1 Q N 0.655 120.436 119.800 -0.032 0.000 2.247 -1 Q HA 0.330 4.670 4.340 -0.000 0.000 0.205 -1 Q C 0.650 176.611 176.000 -0.064 0.000 0.896 -1 Q CA 0.213 55.955 55.803 -0.101 0.000 0.950 -1 Q CB -0.025 28.711 28.738 -0.003 0.000 1.054 -1 Q HN 0.511 nan 8.270 nan 0.000 0.482 3 E N -0.124 120.102 120.200 0.045 0.000 2.072 3 E HA 0.027 4.376 4.350 -0.000 0.000 0.191 3 E C 0.422 177.045 176.600 0.040 0.000 0.985 3 E CA 1.665 58.089 56.400 0.040 0.000 0.801 3 E CB 0.064 29.786 29.700 0.037 0.000 0.750 3 E HN 0.527 nan 8.360 nan 0.000 0.452 4 V N 1.687 121.625 119.914 0.040 0.000 2.531 4 V HA 0.322 4.442 4.120 -0.000 0.000 0.301 4 V C -0.382 175.732 176.094 0.033 0.000 1.034 4 V CA -0.719 61.614 62.300 0.056 0.000 0.865 4 V CB 1.941 33.818 31.823 0.091 0.000 0.995 4 V HN 0.022 nan 8.190 nan 0.000 0.424 8 G N 1.535 110.496 108.800 0.270 0.000 2.619 8 G HA2 0.711 4.671 3.960 -0.000 0.000 0.305 8 G HA3 0.711 4.671 3.960 -0.000 0.000 0.305 8 G C -2.305 172.921 174.900 0.543 0.000 1.330 8 G CA -1.039 44.289 45.100 0.380 0.000 0.789 8 G HN 0.480 nan 8.290 nan 0.000 0.487 9 L N 0.954 122.470 121.223 0.487 0.000 2.346 9 L HA 0.385 4.725 4.340 -0.000 0.000 0.274 9 L C 1.761 178.682 176.870 0.084 0.000 1.007 9 L CA -0.564 54.472 54.840 0.326 0.000 0.818 9 L CB 2.233 44.390 42.059 0.163 0.000 1.284 9 L HN 0.760 nan 8.230 nan 0.000 0.424 10 S N -1.224 114.259 115.700 -0.362 0.000 2.428 10 S HA -0.135 4.335 4.470 -0.000 0.000 0.230 10 S C 1.452 175.762 174.600 -0.482 0.000 1.014 10 S CA 1.134 58.703 58.200 -1.052 0.000 0.957 10 S CB -0.442 62.029 63.200 -1.214 0.000 0.784 10 S HN 0.846 nan 8.310 nan 0.000 0.499 11 T N -1.526 112.883 114.554 -0.242 0.000 3.129 11 T HA 0.204 4.554 4.350 -0.000 0.000 0.251 11 T C 0.768 175.414 174.700 -0.089 0.000 1.117 11 T CA 0.105 62.120 62.100 -0.143 0.000 1.034 11 T CB -1.053 67.758 68.868 -0.095 0.000 0.968 11 T HN 0.500 nan 8.240 nan 0.000 0.526 12 C N 4.215 123.485 119.300 -0.050 0.000 2.347 12 C HA 0.538 4.998 4.460 -0.000 0.000 0.353 12 C C -0.914 174.041 174.990 -0.059 0.000 1.273 12 C CA -2.242 56.768 59.018 -0.012 0.000 1.861 12 C CB 1.338 29.134 27.740 0.093 0.000 2.420 12 C HN 0.247 nan 8.230 nan 0.000 0.542 13 P HA -0.110 nan 4.420 nan 0.000 0.221 13 P C 1.099 178.263 177.300 -0.227 0.000 1.150 13 P CA 1.588 64.558 63.100 -0.218 0.000 0.800 13 P CB -0.114 31.415 31.700 -0.285 0.000 0.787 14 H N -0.502 118.559 119.070 -0.016 0.000 2.357 14 H HA -0.028 4.527 4.556 -0.001 0.000 0.301 14 H C 2.302 177.631 175.328 0.001 0.000 1.082 14 H CA 1.109 57.145 56.048 -0.021 0.000 1.342 14 H CB -1.234 28.567 29.762 0.065 0.000 1.389 14 H HN 0.203 nan 8.280 nan 0.000 0.511 15 C N 1.290 120.712 119.300 0.202 0.000 2.446 15 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 15 C C 2.738 177.862 174.990 0.223 0.000 1.275 15 C CA 0.509 59.676 59.018 0.249 0.000 1.727 15 C CB -0.459 27.500 27.740 0.364 0.000 2.010 15 C HN 0.528 nan 8.230 nan 0.000 0.486 16 K N 0.582 121.055 120.400 0.121 0.000 2.032 16 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 16 K C 2.310 178.914 176.600 0.007 0.000 1.048 16 K CA 1.450 57.783 56.287 0.077 0.000 0.927 16 K CB -0.257 32.234 32.500 -0.015 0.000 0.712 16 K HN 0.491 nan 8.250 nan 0.000 0.441 17 R N 0.170 120.581 120.500 -0.148 0.000 2.091 17 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 17 R C 2.411 178.591 176.300 -0.200 0.000 1.136 17 R CA 1.837 57.713 56.100 -0.372 0.000 0.959 17 R CB -0.475 29.248 30.300 -0.962 0.000 0.856 17 R HN 0.233 nan 8.270 nan 0.000 0.437 18 T N 1.721 116.248 114.554 -0.045 0.000 2.746 18 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 18 T C 1.756 176.552 174.700 0.160 0.000 1.039 18 T CA 1.036 63.275 62.100 0.231 0.000 1.142 18 T CB -0.214 68.790 68.868 0.227 0.000 0.866 18 T HN 0.107 nan 8.240 nan 0.000 0.444 19 L N 1.497 122.795 121.223 0.124 0.000 2.012 19 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 19 L C 2.393 179.298 176.870 0.058 0.000 1.073 19 L CA 1.810 56.709 54.840 0.099 0.000 0.748 19 L CB -0.472 41.753 42.059 0.277 0.000 0.891 19 L HN 0.064 nan 8.230 nan 0.000 0.431 20 E N -0.743 119.511 120.200 0.092 0.000 2.110 20 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 20 E C 2.088 178.723 176.600 0.058 0.000 0.988 20 E CA 1.413 57.855 56.400 0.071 0.000 0.804 20 E CB -0.574 29.162 29.700 0.060 0.000 0.745 20 E HN 0.595 nan 8.360 nan 0.000 0.458 21 F N 1.609 121.567 119.950 0.014 0.000 2.069 21 F HA -0.200 4.327 4.527 -0.001 0.000 0.298 21 F C 2.153 177.896 175.800 -0.094 0.000 1.113 21 F CA 1.357 59.370 58.000 0.022 0.000 1.214 21 F CB -0.286 38.792 39.000 0.129 0.000 0.978 21 F HN -0.084 nan 8.300 nan 0.000 0.474 22 L N 0.045 121.136 121.223 -0.218 0.000 2.083 22 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 22 L C 2.440 179.020 176.870 -0.484 0.000 1.083 22 L CA 1.527 56.022 54.840 -0.575 0.000 0.752 22 L CB -0.690 40.652 42.059 -1.195 0.000 0.899 22 L HN 0.106 nan 8.230 nan 0.000 0.433 23 K N -0.110 120.144 120.400 -0.244 0.000 2.057 23 K HA -0.218 4.101 4.320 -0.000 0.000 0.207 23 K C 2.258 178.827 176.600 -0.052 0.000 1.049 23 K CA 1.424 57.728 56.287 0.028 0.000 0.931 23 K CB -0.167 32.393 32.500 0.100 0.000 0.714 23 K HN 0.130 nan 8.250 nan 0.000 0.440 24 R N 1.155 121.570 120.500 -0.141 0.000 2.115 24 R HA -0.152 4.187 4.340 -0.000 0.000 0.230 24 R C 2.015 178.184 176.300 -0.218 0.000 1.111 24 R CA 1.404 57.413 56.100 -0.152 0.000 0.976 24 R CB 0.022 30.231 30.300 -0.151 0.000 0.870 24 R HN 0.028 nan 8.270 nan 0.000 0.445 25 E N -0.461 119.517 120.200 -0.371 0.000 2.153 25 E HA -0.077 4.273 4.350 -0.000 0.000 0.194 25 E C 0.978 177.483 176.600 -0.159 0.000 0.988 25 E CA 1.569 57.758 56.400 -0.351 0.000 0.811 25 E CB -0.077 29.309 29.700 -0.523 0.000 0.746 25 E HN 0.541 nan 8.360 nan 0.000 0.466 26 G N -0.411 108.333 108.800 -0.093 0.000 2.157 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.248 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.248 26 G C 0.282 175.192 174.900 0.016 0.000 0.979 26 G CA 0.337 45.425 45.100 -0.020 0.000 0.650 26 G HN 0.651 nan 8.290 nan 0.000 0.529 27 V N -1.597 118.334 119.914 0.027 0.000 2.649 27 V HA 0.642 4.762 4.120 -0.000 0.000 0.292 27 V C 0.270 176.465 176.094 0.168 0.000 1.055 27 V CA -1.304 61.038 62.300 0.069 0.000 1.023 27 V CB 1.404 33.252 31.823 0.042 0.000 0.992 27 V HN 0.082 nan 8.190 nan 0.000 0.480 28 D N 4.415 124.874 120.400 0.099 0.000 2.417 28 D HA 0.460 5.100 4.640 -0.000 0.000 0.250 28 D C -0.380 175.992 176.300 0.121 0.000 1.166 28 D CA 0.771 54.803 54.000 0.053 0.000 0.881 28 D CB 0.424 41.222 40.800 -0.004 0.000 1.164 28 D HN 0.709 nan 8.370 nan 0.000 0.467 29 F N -0.338 119.541 119.950 -0.118 0.000 2.662 29 F HA 0.619 5.146 4.527 -0.001 0.000 0.312 29 F C -0.848 174.804 175.800 -0.247 0.000 1.113 29 F CA -1.058 56.848 58.000 -0.156 0.000 0.951 29 F CB 1.452 40.388 39.000 -0.107 0.000 1.344 29 F HN -0.094 nan 8.300 nan 0.000 0.462 30 E N 1.303 121.300 120.200 -0.337 0.000 2.277 30 E HA 0.611 4.961 4.350 -0.000 0.000 0.266 30 E C -1.498 174.932 176.600 -0.283 0.000 0.901 30 E CA -0.999 55.089 56.400 -0.521 0.000 0.782 30 E CB 2.876 32.114 29.700 -0.771 0.000 1.228 30 E HN 0.654 nan 8.360 nan 0.000 0.424 31 V N 2.693 122.379 119.914 -0.380 0.000 2.656 31 V HA 0.503 4.623 4.120 -0.000 0.000 0.307 31 V C -1.056 174.726 176.094 -0.521 0.000 1.051 31 V CA -0.649 61.370 62.300 -0.467 0.000 0.893 31 V CB 1.362 32.776 31.823 -0.681 0.000 0.999 31 V HN 0.559 nan 8.190 nan 0.000 0.426 32 I N 6.392 126.682 120.570 -0.467 0.000 2.355 32 I HA 0.368 4.537 4.170 -0.000 0.000 0.288 32 I C -0.911 175.122 176.117 -0.139 0.000 0.999 32 I CA -0.261 60.889 61.300 -0.249 0.000 1.163 32 I CB 1.424 39.367 38.000 -0.095 0.000 1.316 32 I HN 0.632 nan 8.210 nan 0.000 0.454 33 W N 6.856 128.200 121.300 0.073 0.000 2.342 33 W HA 0.383 5.042 4.660 -0.002 0.000 0.310 33 W C 1.110 177.680 176.519 0.085 0.000 1.128 33 W CA -0.721 56.673 57.345 0.081 0.000 1.322 33 W CB 0.838 30.332 29.460 0.056 0.000 1.251 33 W HN 0.521 nan 8.180 nan 0.000 0.439 34 I N 2.435 123.220 120.570 0.358 0.000 2.546 34 I HA -0.261 3.908 4.170 -0.000 0.000 0.255 34 I C 2.237 178.462 176.117 0.180 0.000 1.163 34 I CA 1.060 62.502 61.300 0.237 0.000 1.457 34 I CB -0.232 37.904 38.000 0.227 0.000 1.092 34 I HN 0.489 nan 8.210 nan 0.000 0.434 35 D N 1.175 121.685 120.400 0.184 0.000 2.310 35 D HA -0.190 4.450 4.640 -0.000 0.000 0.212 35 D C 1.506 177.856 176.300 0.083 0.000 0.965 35 D CA 0.884 54.946 54.000 0.103 0.000 0.879 35 D CB -0.290 40.544 40.800 0.057 0.000 0.921 35 D HN 0.260 nan 8.370 nan 0.000 0.510 36 K N 0.173 120.650 120.400 0.129 0.000 2.444 36 K HA 0.207 4.526 4.320 -0.000 0.000 0.193 36 K C 0.943 177.595 176.600 0.086 0.000 1.024 36 K CA -0.056 56.294 56.287 0.105 0.000 1.077 36 K CB 0.712 33.309 32.500 0.161 0.000 0.833 36 K HN 0.316 nan 8.250 nan 0.000 0.517 37 L N 1.183 122.457 121.223 0.085 0.000 2.375 37 L HA 0.284 4.624 4.340 -0.000 0.000 0.268 37 L C 0.322 177.214 176.870 0.036 0.000 1.058 37 L CA -0.562 54.309 54.840 0.052 0.000 0.803 37 L CB 0.903 42.991 42.059 0.049 0.000 1.212 37 L HN -0.086 nan 8.230 nan 0.000 0.451 38 E N 0.144 120.354 120.200 0.018 0.000 2.367 38 E HA 0.501 4.850 4.350 -0.000 0.000 0.273 38 E C 0.080 176.682 176.600 0.003 0.000 0.903 38 E CA 0.115 56.522 56.400 0.012 0.000 0.764 38 E CB 2.105 31.810 29.700 0.009 0.000 1.252 38 E HN 0.728 nan 8.360 nan 0.000 0.446 39 G N 2.654 111.455 108.800 0.002 0.000 2.583 39 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.292 39 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.292 39 G C 0.833 175.729 174.900 -0.006 0.000 1.203 39 G CA 0.536 45.634 45.100 -0.003 0.000 0.987 39 G HN 0.521 nan 8.290 nan 0.000 0.554 40 E N 0.491 120.685 120.200 -0.010 0.000 2.150 40 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 40 E C 2.327 178.910 176.600 -0.028 0.000 0.985 40 E CA 1.456 57.848 56.400 -0.013 0.000 0.814 40 E CB -0.348 29.346 29.700 -0.011 0.000 0.752 40 E HN 0.711 nan 8.360 nan 0.000 0.466 41 E N 0.755 120.931 120.200 -0.040 0.000 2.077 41 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 41 E C 2.228 178.787 176.600 -0.068 0.000 0.989 41 E CA 0.829 57.181 56.400 -0.080 0.000 0.800 41 E CB 0.067 29.724 29.700 -0.071 0.000 0.746 41 E HN 0.037 nan 8.360 nan 0.000 0.452 42 R N 0.692 121.180 120.500 -0.019 0.000 2.073 42 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 42 R C 2.203 178.517 176.300 0.025 0.000 1.134 42 R CA 1.722 57.831 56.100 0.014 0.000 0.952 42 R CB -0.011 30.306 30.300 0.028 0.000 0.850 42 R HN 0.042 nan 8.270 nan 0.000 0.433 43 K N 0.437 120.845 120.400 0.014 0.000 2.063 43 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 43 K C 2.184 178.813 176.600 0.048 0.000 1.048 43 K CA 1.557 57.859 56.287 0.026 0.000 0.928 43 K CB -0.133 32.374 32.500 0.011 0.000 0.713 43 K HN 0.161 nan 8.250 nan 0.000 0.442 44 K N 1.107 121.520 120.400 0.022 0.000 2.057 44 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 44 K C 1.932 178.613 176.600 0.135 0.000 1.049 44 K CA 1.136 57.454 56.287 0.052 0.000 0.931 44 K CB 0.109 32.578 32.500 -0.052 0.000 0.714 44 K HN -0.072 nan 8.250 nan 0.000 0.440 45 V N 1.580 121.527 119.914 0.056 0.000 2.427 45 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 45 V C 2.254 178.460 176.094 0.185 0.000 1.051 45 V CA 1.495 63.925 62.300 0.217 0.000 1.048 45 V CB -0.328 31.596 31.823 0.168 0.000 0.666 45 V HN 0.301 nan 8.190 nan 0.000 0.456 46 I N -0.142 120.513 120.570 0.141 0.000 2.208 46 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 46 I C 2.632 178.861 176.117 0.187 0.000 1.097 46 I CA 1.366 62.761 61.300 0.158 0.000 1.363 46 I CB -0.374 37.719 38.000 0.154 0.000 1.051 46 I HN 0.280 nan 8.210 nan 0.000 0.413 47 E N 0.642 120.949 120.200 0.178 0.000 2.150 47 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 47 E C 1.986 178.662 176.600 0.127 0.000 0.985 47 E CA 0.968 57.474 56.400 0.177 0.000 0.814 47 E CB -0.195 29.592 29.700 0.145 0.000 0.752 47 E HN 0.269 nan 8.360 nan 0.000 0.466 48 K N 0.900 121.376 120.400 0.126 0.000 2.026 48 K HA -0.066 4.253 4.320 -0.000 0.000 0.208 48 K C 2.045 178.517 176.600 -0.214 0.000 1.048 48 K CA 0.863 57.160 56.287 0.017 0.000 0.929 48 K CB -0.632 31.980 32.500 0.186 0.000 0.713 48 K HN -0.068 nan 8.250 nan 0.000 0.439 49 V N 1.393 121.105 119.914 -0.337 0.000 2.282 49 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 49 V C 2.530 178.435 176.094 -0.314 0.000 1.057 49 V CA 2.336 64.348 62.300 -0.481 0.000 1.032 49 V CB -0.735 30.895 31.823 -0.321 0.000 0.645 49 V HN 0.580 nan 8.190 nan 0.000 0.447 50 H N 0.380 119.260 119.070 -0.317 0.000 2.389 50 H HA -0.127 4.430 4.556 0.002 0.000 0.299 50 H C 2.486 177.632 175.328 -0.303 0.000 1.081 50 H CA 1.975 57.766 56.048 -0.429 0.000 1.345 50 H CB 0.033 29.442 29.762 -0.590 0.000 1.393 50 H HN 0.587 nan 8.280 nan 0.000 0.520 51 S N -0.095 115.476 115.700 -0.214 0.000 2.447 51 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 51 S C 2.227 176.657 174.600 -0.284 0.000 1.006 51 S CA 0.963 59.035 58.200 -0.213 0.000 0.957 51 S CB -0.460 62.691 63.200 -0.082 0.000 0.773 51 S HN 0.428 nan 8.310 nan 0.000 0.507 52 I N 1.993 122.359 120.570 -0.340 0.000 2.385 52 I HA -0.035 4.135 4.170 -0.000 0.000 0.244 52 I C 2.758 178.467 176.117 -0.679 0.000 1.089 52 I CA 1.245 62.297 61.300 -0.414 0.000 1.410 52 I CB -0.236 37.539 38.000 -0.374 0.000 1.117 52 I HN 0.507 nan 8.210 nan 0.000 0.429 53 S N -0.174 115.149 115.700 -0.628 0.000 2.517 53 S HA 0.250 4.719 4.470 -0.000 0.000 0.214 53 S C 1.707 176.097 174.600 -0.350 0.000 0.991 53 S CA 0.396 58.259 58.200 -0.562 0.000 0.906 53 S CB 0.666 63.676 63.200 -0.316 0.000 0.789 53 S HN 0.572 nan 8.310 nan 0.000 0.513 54 G N 1.287 109.778 108.800 -0.514 0.000 2.162 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 54 G C 0.171 174.824 174.900 -0.412 0.000 0.976 54 G CA 0.562 45.327 45.100 -0.559 0.000 0.655 54 G HN 1.543 nan 8.290 nan 0.000 0.533 55 S N -1.484 114.010 115.700 -0.343 0.000 2.671 55 S HA 0.746 5.216 4.470 -0.000 0.000 0.299 55 S C -0.110 174.312 174.600 -0.297 0.000 1.116 55 S CA -0.770 57.323 58.200 -0.179 0.000 0.912 55 S CB 1.531 64.691 63.200 -0.066 0.000 1.130 55 S HN 0.445 nan 8.310 nan 0.000 0.501 56 Y N 0.789 121.152 120.300 0.105 0.000 2.801 56 Y HA 0.477 5.027 4.550 0.000 0.000 0.318 56 Y C 0.624 176.555 175.900 0.052 0.000 1.073 56 Y CA -0.446 57.698 58.100 0.074 0.000 1.360 56 Y CB 0.018 38.509 38.460 0.052 0.000 1.220 56 Y HN 0.540 nan 8.280 nan 0.000 0.536 57 S N 0.155 115.921 115.700 0.111 0.000 2.681 57 S HA 0.822 5.292 4.470 -0.000 0.000 0.299 57 S C -0.328 174.323 174.600 0.085 0.000 1.113 57 S CA -0.737 57.522 58.200 0.098 0.000 1.013 57 S CB 1.980 65.220 63.200 0.067 0.000 1.076 57 S HN 0.088 nan 8.310 nan 0.000 0.534 58 V N -1.072 118.909 119.914 0.113 0.000 3.159 58 V HA 0.758 4.877 4.120 -0.000 0.000 0.308 58 V C -2.892 173.291 176.094 0.148 0.000 1.190 58 V CA -2.525 59.859 62.300 0.140 0.000 1.037 58 V CB 1.258 33.196 31.823 0.191 0.000 1.060 58 V HN 0.711 nan 8.190 nan 0.000 0.437 59 P HA 0.433 nan 4.420 nan 0.000 0.274 59 P C -0.978 176.411 177.300 0.148 0.000 1.231 59 P CA -0.162 63.046 63.100 0.180 0.000 0.790 59 P CB 1.620 33.433 31.700 0.189 0.000 0.951 60 V N 2.518 122.541 119.914 0.182 0.000 2.487 60 V HA 0.281 4.401 4.120 -0.000 0.000 0.298 60 V C 0.082 176.308 176.094 0.220 0.000 1.028 60 V CA -0.684 61.723 62.300 0.179 0.000 0.860 60 V CB 2.177 34.071 31.823 0.118 0.000 0.991 60 V HN 0.282 nan 8.190 nan 0.000 0.427 61 V N 5.456 125.469 119.914 0.165 0.000 2.448 61 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 61 V C -0.374 175.809 176.094 0.148 0.000 1.025 61 V CA -0.588 61.788 62.300 0.127 0.000 0.859 61 V CB 2.022 33.884 31.823 0.065 0.000 0.988 61 V HN 0.607 nan 8.190 nan 0.000 0.431 62 V N 4.594 124.592 119.914 0.139 0.000 2.495 62 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 62 V C -0.241 175.905 176.094 0.086 0.000 1.031 62 V CA -0.816 61.567 62.300 0.139 0.000 0.871 62 V CB 1.809 33.731 31.823 0.165 0.000 0.988 62 V HN 0.863 nan 8.190 nan 0.000 0.432 63 K N 3.185 123.629 120.400 0.073 0.000 2.613 63 K HA 0.599 4.919 4.320 -0.000 0.000 0.248 63 K C 0.627 177.253 176.600 0.043 0.000 0.959 63 K CA 0.431 56.748 56.287 0.050 0.000 0.855 63 K CB 1.445 33.969 32.500 0.040 0.000 1.143 63 K HN 1.028 nan 8.250 nan 0.000 0.437 64 G N 3.831 112.654 108.800 0.038 0.000 2.591 64 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.298 64 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.298 64 G C 0.147 175.067 174.900 0.034 0.000 1.195 64 G CA 0.509 45.627 45.100 0.029 0.000 0.989 64 G HN 0.726 nan 8.290 nan 0.000 0.551 65 D N 1.923 122.340 120.400 0.029 0.000 2.328 65 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 65 D C 1.048 177.382 176.300 0.056 0.000 1.072 65 D CA 0.648 54.669 54.000 0.034 0.000 0.850 65 D CB 0.304 41.115 40.800 0.019 0.000 0.922 65 D HN 0.416 nan 8.370 nan 0.000 0.516 66 K N 0.756 121.188 120.400 0.053 0.000 2.221 66 K HA 0.361 4.680 4.320 -0.000 0.000 0.243 66 K C 0.002 176.659 176.600 0.095 0.000 0.968 66 K CA -0.748 55.559 56.287 0.034 0.000 0.846 66 K CB 2.110 34.599 32.500 -0.019 0.000 1.141 66 K HN 0.149 nan 8.250 nan 0.000 0.434 67 H N -1.884 117.176 119.070 -0.016 0.000 3.008 67 H HA 0.492 5.049 4.556 0.001 0.000 0.354 67 H C -1.603 173.710 175.328 -0.025 0.000 1.252 67 H CA -0.882 55.161 56.048 -0.009 0.000 1.117 67 H CB 1.019 30.776 29.762 -0.008 0.000 1.857 67 H HN 0.218 nan 8.280 nan 0.000 0.547 68 V N 2.348 122.276 119.914 0.025 0.000 2.588 68 V HA 0.234 4.353 4.120 -0.000 0.000 0.304 68 V C -0.564 175.591 176.094 0.102 0.000 1.042 68 V CA -0.795 61.484 62.300 -0.035 0.000 0.877 68 V CB 1.726 33.500 31.823 -0.082 0.000 0.996 68 V HN 0.628 nan 8.190 nan 0.000 0.425 69 L N 5.078 126.356 121.223 0.093 0.000 2.287 69 L HA 0.969 5.309 4.340 -0.000 0.000 0.287 69 L C 0.219 177.101 176.870 0.021 0.000 1.022 69 L CA 0.984 55.880 54.840 0.093 0.000 0.814 69 L CB 0.786 42.908 42.059 0.106 0.000 1.217 69 L HN 1.080 nan 8.230 nan 0.000 0.420 70 G N 3.195 112.014 108.800 0.031 0.000 2.662 70 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 70 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 70 G C -1.349 173.574 174.900 0.039 0.000 1.271 70 G CA -0.321 44.785 45.100 0.010 0.000 0.816 70 G HN 0.950 nan 8.290 nan 0.000 0.608 71 Y N 2.687 122.952 120.300 -0.057 0.000 2.624 71 Y HA 0.532 5.082 4.550 -0.001 0.000 0.354 71 Y C 0.463 176.307 175.900 -0.092 0.000 1.051 71 Y CA -0.300 57.767 58.100 -0.054 0.000 1.377 71 Y CB 0.383 38.864 38.460 0.035 0.000 1.168 71 Y HN 0.645 nan 8.280 nan 0.000 0.525 72 N N 5.621 123.996 118.700 -0.541 0.000 2.519 72 N HA 0.097 4.836 4.740 -0.000 0.000 0.286 72 N C 0.036 175.151 175.510 -0.658 0.000 1.079 72 N CA -0.244 52.493 53.050 -0.521 0.000 0.878 72 N CB 1.241 39.557 38.487 -0.285 0.000 1.375 72 N HN 0.820 nan 8.380 nan 0.000 0.514 73 E N 1.761 121.536 120.200 -0.709 0.000 2.072 73 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 73 E C 0.445 176.802 176.600 -0.405 0.000 0.985 73 E CA 1.421 57.434 56.400 -0.645 0.000 0.801 73 E CB 0.385 29.863 29.700 -0.370 0.000 0.750 73 E HN 0.592 nan 8.360 nan 0.000 0.452 74 E N 1.153 121.196 120.200 -0.262 0.000 2.051 74 E HA -0.155 4.194 4.350 -0.000 0.000 0.192 74 E C 1.842 178.340 176.600 -0.170 0.000 0.991 74 E CA 1.125 57.428 56.400 -0.161 0.000 0.799 74 E CB -0.114 29.513 29.700 -0.121 0.000 0.748 74 E HN 0.110 nan 8.360 nan 0.000 0.449 75 K N 0.124 120.400 120.400 -0.208 0.000 2.097 75 K HA -0.039 4.281 4.320 -0.000 0.000 0.205 75 K C 2.192 178.673 176.600 -0.199 0.000 1.050 75 K CA 0.846 57.023 56.287 -0.182 0.000 0.938 75 K CB -0.205 32.186 32.500 -0.181 0.000 0.718 75 K HN 0.110 nan 8.250 nan 0.000 0.442 76 L N 1.013 122.039 121.223 -0.330 0.000 2.056 76 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 76 L C 2.272 179.071 176.870 -0.119 0.000 1.078 76 L CA 1.386 56.014 54.840 -0.354 0.000 0.749 76 L CB -0.305 41.227 42.059 -0.878 0.000 0.901 76 L HN 0.100 nan 8.230 nan 0.000 0.433 77 K N -0.243 120.113 120.400 -0.072 0.000 2.026 77 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 77 K C 2.085 178.714 176.600 0.048 0.000 1.048 77 K CA 1.511 57.881 56.287 0.138 0.000 0.929 77 K CB -0.128 32.442 32.500 0.116 0.000 0.713 77 K HN 0.072 nan 8.250 nan 0.000 0.439 78 E N 1.475 121.666 120.200 -0.016 0.000 2.085 78 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 78 E C 1.815 178.405 176.600 -0.016 0.000 0.994 78 E CA 1.029 57.416 56.400 -0.022 0.000 0.801 78 E CB -0.292 29.379 29.700 -0.048 0.000 0.743 78 E HN 0.151 nan 8.360 nan 0.000 0.453 79 L N 0.012 121.219 121.223 -0.026 0.000 2.012 79 L HA -0.138 4.201 4.340 -0.000 0.000 0.210 79 L C 2.107 178.988 176.870 0.018 0.000 1.073 79 L CA 1.641 56.472 54.840 -0.015 0.000 0.748 79 L CB -0.450 41.594 42.059 -0.024 0.000 0.891 79 L HN 0.221 nan 8.230 nan 0.000 0.431 80 I N -0.708 119.892 120.570 0.050 0.000 2.406 80 I HA -0.123 4.046 4.170 -0.000 0.000 0.249 80 I C 2.555 178.696 176.117 0.041 0.000 1.122 80 I CA 1.232 62.569 61.300 0.062 0.000 1.431 80 I CB -1.078 36.990 38.000 0.114 0.000 1.087 80 I HN 0.344 nan 8.210 nan 0.000 0.424 81 R N 0.097 120.620 120.500 0.039 0.000 2.146 81 R HA 0.193 4.533 4.340 -0.000 0.000 0.206 81 R C 1.410 177.718 176.300 0.013 0.000 1.049 81 R CA 0.503 56.618 56.100 0.025 0.000 1.029 81 R CB -0.371 29.946 30.300 0.028 0.000 0.949 81 R HN 0.306 nan 8.270 nan 0.000 0.471 82 G N 0.000 108.805 108.800 0.008 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925