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 2i2t_1_U DATA FIRST_RESID 1 DATA SEQUENCE AAKIRRDDEV IVLTGKDKGK RGKVKNVLSS GKVIVEGINL VKKHQKPVPA DATA SEQUENCE LNQPGGIVEK EAAIQVSNVA IFNAATGKAD RVGFRFEDGK KVRFFKSNSE DATA SEQUENCE TI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.420 177.584 -0.274 0.000 1.274 1 A CA 0.000 51.776 52.037 -0.435 0.000 0.836 1 A CB 0.000 18.669 19.000 -0.551 0.000 0.831 2 A N 1.112 124.019 122.820 0.145 0.000 2.328 2 A HA 0.610 4.930 4.320 -0.000 0.000 0.318 2 A C 1.053 178.868 177.584 0.385 0.000 1.347 2 A CA -0.271 51.879 52.037 0.189 0.000 0.842 2 A CB 0.298 19.355 19.000 0.094 0.000 1.148 2 A HN 0.468 nan 8.150 nan 0.000 0.499 3 K N 1.249 121.929 120.400 0.467 0.000 1.998 3 K HA -0.196 4.124 4.320 -0.000 0.000 0.228 3 K C 0.542 177.158 176.600 0.027 0.000 1.053 3 K CA 1.489 57.914 56.287 0.231 0.000 0.988 3 K CB -0.353 32.236 32.500 0.148 0.000 0.735 3 K HN 0.608 nan 8.250 nan 0.000 0.448 4 I N 1.622 122.215 120.570 0.037 0.000 2.575 4 I HA 0.044 4.214 4.170 -0.000 0.000 0.285 4 I C 1.052 177.179 176.117 0.017 0.000 1.085 4 I CA 0.315 61.620 61.300 0.008 0.000 1.403 4 I CB 0.811 38.823 38.000 0.020 0.000 1.409 4 I HN 0.196 nan 8.210 nan 0.000 0.557 5 R N 3.110 123.610 120.500 0.001 0.000 3.234 5 R HA 0.415 4.755 4.340 -0.000 0.000 0.223 5 R C 0.977 177.281 176.300 0.008 0.000 1.644 5 R CA -0.888 55.215 56.100 0.005 0.000 1.009 5 R CB -0.035 30.259 30.300 -0.010 0.000 1.959 5 R HN 0.393 nan 8.270 nan 0.000 0.534 6 R N 1.363 121.867 120.500 0.006 0.000 2.343 6 R HA -0.152 4.188 4.340 -0.000 0.000 0.182 6 R C -0.502 175.802 176.300 0.007 0.000 0.893 6 R CA 2.184 58.287 56.100 0.006 0.000 1.022 6 R CB -0.941 29.361 30.300 0.003 0.000 0.658 6 R HN 0.719 nan 8.270 nan 0.000 0.521 7 D N 0.499 120.903 120.400 0.006 0.000 2.427 7 D HA 0.329 4.969 4.640 -0.000 0.000 0.226 7 D C -1.084 175.224 176.300 0.014 0.000 1.076 7 D CA -0.631 53.374 54.000 0.008 0.000 0.849 7 D CB 1.305 42.108 40.800 0.005 0.000 1.052 7 D HN 0.210 nan 8.370 nan 0.000 0.515 8 D N 0.299 120.712 120.400 0.022 0.000 2.687 8 D HA 0.349 4.989 4.640 -0.000 0.000 0.264 8 D C -0.667 175.661 176.300 0.047 0.000 1.091 8 D CA -0.758 53.266 54.000 0.040 0.000 1.123 8 D CB 0.811 41.639 40.800 0.046 0.000 1.407 8 D HN 0.192 nan 8.370 nan 0.000 0.591 9 E N 0.936 121.185 120.200 0.083 0.000 1.993 9 E HA 0.397 4.747 4.350 -0.000 0.000 0.271 9 E C -1.064 175.613 176.600 0.128 0.000 1.008 9 E CA -0.555 55.884 56.400 0.065 0.000 0.814 9 E CB 0.107 29.851 29.700 0.074 0.000 1.098 9 E HN 0.305 nan 8.360 nan 0.000 0.407 10 V N 2.291 122.251 119.914 0.075 0.000 2.713 10 V HA 0.420 4.540 4.120 -0.000 0.000 0.307 10 V C 0.876 177.029 176.094 0.097 0.000 1.052 10 V CA -0.719 61.649 62.300 0.114 0.000 0.967 10 V CB 1.778 33.644 31.823 0.072 0.000 1.019 10 V HN 0.664 nan 8.190 nan 0.000 0.459 11 I N 1.418 122.088 120.570 0.167 0.000 4.035 11 I HA 0.282 4.452 4.170 -0.000 0.000 0.321 11 I C 0.254 176.425 176.117 0.088 0.000 1.289 11 I CA 0.381 61.772 61.300 0.152 0.000 1.236 11 I CB 0.954 39.139 38.000 0.307 0.000 1.076 11 I HN 0.721 nan 8.210 nan 0.000 0.418 12 V N 1.608 121.567 119.914 0.076 0.000 3.553 12 V HA -0.290 3.830 4.120 -0.000 0.000 0.508 12 V C 0.275 176.398 176.094 0.048 0.000 0.682 12 V CA 0.449 62.780 62.300 0.050 0.000 2.060 12 V CB -0.878 30.966 31.823 0.034 0.000 2.485 12 V HN 0.350 nan 8.190 nan 0.000 0.510 13 L N 2.122 123.367 121.223 0.037 0.000 2.966 13 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 13 L C 0.961 177.845 176.870 0.023 0.000 1.165 13 L CA 1.425 56.284 54.840 0.031 0.000 0.978 13 L CB 0.908 42.984 42.059 0.029 0.000 1.337 13 L HN 0.878 nan 8.230 nan 0.000 0.563 14 T N -0.821 113.746 114.554 0.022 0.000 2.862 14 T HA 0.605 4.955 4.350 -0.000 0.000 0.276 14 T C 0.947 175.656 174.700 0.016 0.000 0.974 14 T CA 0.077 62.187 62.100 0.017 0.000 0.966 14 T CB 0.908 69.785 68.868 0.015 0.000 1.072 14 T HN 0.228 nan 8.240 nan 0.000 0.538 15 G N 1.032 109.840 108.800 0.013 0.000 2.518 15 G HA2 0.285 4.245 3.960 -0.000 0.000 0.284 15 G HA3 0.285 4.245 3.960 -0.000 0.000 0.284 15 G C 0.378 175.285 174.900 0.011 0.000 1.362 15 G CA 0.196 45.303 45.100 0.011 0.000 1.065 15 G HN 0.936 nan 8.290 nan 0.000 0.561 16 K N -1.059 119.347 120.400 0.010 0.000 3.860 16 K HA -0.250 4.070 4.320 -0.000 0.000 0.215 16 K C 0.654 177.260 176.600 0.009 0.000 0.729 16 K CA 2.106 58.399 56.287 0.009 0.000 0.634 16 K CB -1.717 30.788 32.500 0.009 0.000 0.774 16 K HN 0.520 nan 8.250 nan 0.000 0.793 17 D N 3.105 123.510 120.400 0.009 0.000 2.767 17 D HA 0.087 4.727 4.640 -0.000 0.000 0.231 17 D C 1.210 177.518 176.300 0.013 0.000 1.105 17 D CA 0.092 54.097 54.000 0.009 0.000 1.024 17 D CB 0.465 41.269 40.800 0.006 0.000 1.123 17 D HN 0.188 nan 8.370 nan 0.000 0.470 18 K N 0.833 121.242 120.400 0.015 0.000 1.969 18 K HA -0.046 4.274 4.320 -0.000 0.000 0.220 18 K C 1.478 178.094 176.600 0.027 0.000 1.040 18 K CA 0.951 57.250 56.287 0.019 0.000 0.981 18 K CB -0.679 31.831 32.500 0.017 0.000 0.746 18 K HN 0.336 nan 8.250 nan 0.000 0.444 19 G N 2.333 111.149 108.800 0.026 0.000 3.530 19 G HA2 0.033 3.993 3.960 -0.000 0.000 0.269 19 G HA3 0.033 3.993 3.960 -0.000 0.000 0.269 19 G C 0.353 175.270 174.900 0.028 0.000 1.314 19 G CA -0.187 44.935 45.100 0.037 0.000 1.441 19 G HN 0.153 nan 8.290 nan 0.000 0.595 20 K N 0.166 120.578 120.400 0.020 0.000 2.627 20 K HA 0.665 4.985 4.320 -0.000 0.000 0.269 20 K C 0.560 177.152 176.600 -0.013 0.000 1.029 20 K CA -0.449 55.838 56.287 0.000 0.000 1.026 20 K CB 0.585 33.084 32.500 -0.001 0.000 1.350 20 K HN 0.093 nan 8.250 nan 0.000 0.506 21 R N -1.739 118.736 120.500 -0.041 0.000 2.733 21 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 21 R C -0.931 175.330 176.300 -0.065 0.000 1.029 21 R CA -0.443 55.608 56.100 -0.081 0.000 0.888 21 R CB 1.449 31.642 30.300 -0.178 0.000 1.251 21 R HN 0.862 nan 8.270 nan 0.000 0.464 22 G N 0.832 109.590 108.800 -0.070 0.000 2.352 22 G HA2 0.114 4.074 3.960 -0.000 0.000 0.302 22 G HA3 0.114 4.074 3.960 -0.000 0.000 0.302 22 G C -1.688 173.196 174.900 -0.028 0.000 1.370 22 G CA -1.009 44.063 45.100 -0.046 0.000 0.918 22 G HN 0.291 nan 8.290 nan 0.000 0.610 23 K N -0.671 119.717 120.400 -0.019 0.000 2.118 23 K HA 0.614 4.934 4.320 -0.000 0.000 0.264 23 K C -0.384 176.216 176.600 0.000 0.000 1.000 23 K CA -0.748 55.535 56.287 -0.007 0.000 0.929 23 K CB 2.325 34.821 32.500 -0.008 0.000 1.021 23 K HN 0.227 nan 8.250 nan 0.000 0.463 24 V N 3.630 123.548 119.914 0.007 0.000 2.277 24 V HA 0.039 4.159 4.120 -0.000 0.000 0.269 24 V C 1.115 177.212 176.094 0.006 0.000 1.036 24 V CA -0.403 61.902 62.300 0.009 0.000 0.821 24 V CB 0.651 32.483 31.823 0.014 0.000 1.052 24 V HN 0.726 nan 8.190 nan 0.000 0.462 25 K N 4.364 124.766 120.400 0.004 0.000 2.034 25 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 25 K C 0.657 177.260 176.600 0.004 0.000 1.051 25 K CA 2.117 58.406 56.287 0.003 0.000 0.931 25 K CB -0.001 32.500 32.500 0.002 0.000 0.715 25 K HN 0.972 nan 8.250 nan 0.000 0.446 26 N N -2.529 116.174 118.700 0.005 0.000 2.504 26 N HA 0.271 5.011 4.740 -0.000 0.000 0.268 26 N C -1.804 173.710 175.510 0.007 0.000 1.184 26 N CA -0.956 52.097 53.050 0.006 0.000 0.875 26 N CB 2.028 40.518 38.487 0.004 0.000 1.630 26 N HN -0.113 nan 8.380 nan 0.000 0.486 27 V N 2.087 122.006 119.914 0.008 0.000 2.483 27 V HA 0.576 4.696 4.120 -0.000 0.000 0.295 27 V C -0.653 175.446 176.094 0.008 0.000 1.035 27 V CA -0.556 61.749 62.300 0.009 0.000 0.896 27 V CB 1.043 32.873 31.823 0.012 0.000 0.986 27 V HN 0.619 nan 8.190 nan 0.000 0.447 28 L N 5.272 126.499 121.223 0.007 0.000 2.334 28 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 28 L C 1.635 178.508 176.870 0.005 0.000 1.020 28 L CA -0.167 54.677 54.840 0.006 0.000 0.812 28 L CB 1.601 43.663 42.059 0.005 0.000 1.264 28 L HN 0.776 nan 8.230 nan 0.000 0.439 29 S N -0.538 115.164 115.700 0.003 0.000 2.420 29 S HA -0.199 4.271 4.470 -0.000 0.000 0.237 29 S C 1.742 176.344 174.600 0.002 0.000 1.023 29 S CA 1.433 59.634 58.200 0.002 0.000 0.991 29 S CB -0.505 62.695 63.200 0.001 0.000 0.792 29 S HN 0.717 nan 8.310 nan 0.000 0.488 30 S N 1.611 117.313 115.700 0.003 0.000 2.368 30 S HA 0.106 4.576 4.470 -0.000 0.000 0.226 30 S C 1.807 176.410 174.600 0.004 0.000 1.044 30 S CA 1.556 59.757 58.200 0.003 0.000 1.062 30 S CB -1.051 62.151 63.200 0.004 0.000 0.931 30 S HN 1.305 nan 8.310 nan 0.000 0.440 31 G N 0.181 108.984 108.800 0.005 0.000 2.273 31 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.162 31 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.162 31 G C -0.223 174.682 174.900 0.009 0.000 1.006 31 G CA -0.375 44.729 45.100 0.007 0.000 0.704 31 G HN 0.464 nan 8.290 nan 0.000 0.487 32 K N -0.058 120.347 120.400 0.008 0.000 2.258 32 K HA 0.856 5.176 4.320 -0.000 0.000 0.236 32 K C 0.078 176.684 176.600 0.010 0.000 1.008 32 K CA -0.545 55.748 56.287 0.010 0.000 0.869 32 K CB 2.943 35.448 32.500 0.009 0.000 1.171 32 K HN 0.647 nan 8.250 nan 0.000 0.447 33 V N -2.437 117.483 119.914 0.011 0.000 3.167 33 V HA 0.627 4.747 4.120 -0.000 0.000 0.310 33 V C -0.975 175.125 176.094 0.010 0.000 1.207 33 V CA -1.087 61.220 62.300 0.011 0.000 1.059 33 V CB 1.620 33.451 31.823 0.014 0.000 1.079 33 V HN 0.662 nan 8.190 nan 0.000 0.446 34 I N 1.463 122.039 120.570 0.009 0.000 2.411 34 I HA 0.550 4.720 4.170 -0.000 0.000 0.284 34 I C -0.773 175.347 176.117 0.006 0.000 1.012 34 I CA -0.781 60.523 61.300 0.007 0.000 1.119 34 I CB 1.799 39.803 38.000 0.005 0.000 1.261 34 I HN 0.421 nan 8.210 nan 0.000 0.448 35 V N 5.774 125.692 119.914 0.006 0.000 2.532 35 V HA 0.257 4.377 4.120 -0.000 0.000 0.295 35 V C 0.331 176.425 176.094 -0.001 0.000 1.041 35 V CA -0.806 61.496 62.300 0.004 0.000 0.926 35 V CB 1.838 33.665 31.823 0.006 0.000 0.992 35 V HN 0.661 nan 8.190 nan 0.000 0.457 36 E N 2.312 122.509 120.200 -0.005 0.000 2.384 36 E HA 0.315 4.665 4.350 -0.000 0.000 0.266 36 E C 1.063 177.657 176.600 -0.009 0.000 1.012 36 E CA 0.637 57.032 56.400 -0.007 0.000 0.901 36 E CB 0.606 30.299 29.700 -0.010 0.000 0.967 36 E HN 1.090 nan 8.360 nan 0.000 0.435 37 G N 3.085 111.880 108.800 -0.007 0.000 2.421 37 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.300 37 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.300 37 G C 0.315 175.212 174.900 -0.006 0.000 0.974 37 G CA 0.586 45.682 45.100 -0.007 0.000 1.062 37 G HN 0.506 nan 8.290 nan 0.000 0.514 38 I N -1.306 119.262 120.570 -0.002 0.000 4.197 38 I HA 0.306 4.476 4.170 -0.000 0.000 0.307 38 I C 1.403 177.522 176.117 0.004 0.000 1.236 38 I CA 0.387 61.688 61.300 0.001 0.000 1.321 38 I CB 0.471 38.472 38.000 0.003 0.000 1.309 38 I HN 0.160 nan 8.210 nan 0.000 0.450 39 N N 0.649 119.352 118.700 0.004 0.000 2.241 39 N HA 0.185 4.925 4.740 -0.000 0.000 0.238 39 N C -0.684 174.830 175.510 0.007 0.000 1.244 39 N CA -0.214 52.840 53.050 0.007 0.000 0.880 39 N CB 0.312 38.804 38.487 0.008 0.000 1.179 39 N HN 0.014 nan 8.380 nan 0.000 0.513 40 L N 0.328 121.554 121.223 0.005 0.000 2.747 40 L HA -0.012 4.328 4.340 -0.000 0.000 0.286 40 L C 1.424 178.299 176.870 0.008 0.000 1.216 40 L CA 0.065 54.907 54.840 0.004 0.000 0.930 40 L CB -1.346 40.713 42.059 -0.000 0.000 1.216 40 L HN -0.128 nan 8.230 nan 0.000 0.486 41 V N 0.625 120.546 119.914 0.013 0.000 5.409 41 V HA 0.606 4.726 4.120 -0.000 0.000 0.160 41 V C 0.819 176.928 176.094 0.024 0.000 1.399 41 V CA 0.039 62.353 62.300 0.022 0.000 1.277 41 V CB -0.302 31.539 31.823 0.030 0.000 1.731 41 V HN 0.798 nan 8.190 nan 0.000 0.376 42 K N -0.452 119.972 120.400 0.040 0.000 3.564 42 K HA 0.240 4.560 4.320 -0.000 0.000 0.154 42 K C -0.464 176.184 176.600 0.080 0.000 1.056 42 K CA -0.148 56.154 56.287 0.025 0.000 0.786 42 K CB -0.215 32.312 32.500 0.045 0.000 0.802 42 K HN 0.406 nan 8.250 nan 0.000 0.451 43 K N 1.576 122.020 120.400 0.074 0.000 2.430 43 K HA -0.014 4.306 4.320 -0.000 0.000 0.280 43 K C -0.788 175.879 176.600 0.111 0.000 1.063 43 K CA 0.233 56.591 56.287 0.119 0.000 1.071 43 K CB -0.008 32.528 32.500 0.058 0.000 0.899 43 K HN 0.333 nan 8.250 nan 0.000 0.473 44 H N 3.030 122.100 119.070 -0.000 0.000 3.216 44 H HA 0.049 4.605 4.556 -0.000 0.000 0.263 44 H C 0.322 175.650 175.328 -0.000 0.000 1.601 44 H CA -0.057 55.991 56.048 -0.000 0.000 1.509 44 H CB -0.020 29.741 29.762 -0.000 0.000 1.759 44 H HN 0.181 nan 8.280 nan 0.000 0.533 45 Q N 2.417 122.258 119.800 0.068 0.000 2.255 45 Q HA -0.036 4.304 4.340 -0.000 0.000 0.280 45 Q C 0.281 176.305 176.000 0.041 0.000 1.068 45 Q CA 0.377 56.206 55.803 0.043 0.000 0.911 45 Q CB 0.612 29.360 28.738 0.017 0.000 1.157 45 Q HN 0.588 nan 8.270 nan 0.000 0.380 46 K N 6.375 126.797 120.400 0.037 0.000 2.227 46 K HA 0.304 4.624 4.320 -0.000 0.000 0.280 46 K C -2.074 174.537 176.600 0.018 0.000 1.041 46 K CA -1.549 54.755 56.287 0.028 0.000 0.905 46 K CB 0.757 33.272 32.500 0.025 0.000 1.068 46 K HN 0.304 nan 8.250 nan 0.000 0.470 47 P HA -0.161 nan 4.420 nan 0.000 0.271 47 P C -0.066 177.239 177.300 0.008 0.000 1.228 47 P CA -0.100 63.005 63.100 0.009 0.000 0.797 47 P CB 0.650 32.354 31.700 0.008 0.000 0.914 48 V N 0.658 120.576 119.914 0.006 0.000 2.991 48 V HA 0.148 4.268 4.120 -0.000 0.000 0.355 48 V C -1.914 174.182 176.094 0.004 0.000 1.384 48 V CA -1.352 60.951 62.300 0.005 0.000 1.171 48 V CB -0.733 31.093 31.823 0.005 0.000 1.190 48 V HN 0.431 nan 8.190 nan 0.000 0.540 49 P HA -0.233 nan 4.420 nan 0.000 0.016 49 P C -0.049 177.253 177.300 0.002 0.000 0.608 49 P CA 1.694 64.796 63.100 0.003 0.000 1.032 49 P CB -0.875 30.827 31.700 0.003 0.000 1.901 50 A N -0.119 122.703 122.820 0.002 0.000 3.409 50 A HA 0.503 4.823 4.320 -0.000 0.000 0.282 50 A C 0.247 177.832 177.584 0.001 0.000 1.064 50 A CA -0.501 51.537 52.037 0.002 0.000 0.889 50 A CB -0.001 19.000 19.000 0.002 0.000 1.251 50 A HN 0.117 nan 8.150 nan 0.000 0.538 51 L N -1.342 119.882 121.223 0.001 0.000 3.233 51 L HA -0.311 4.029 4.340 -0.000 0.000 0.335 51 L C 0.405 177.276 176.870 0.001 0.000 1.091 51 L CA 0.578 55.418 54.840 0.001 0.000 1.236 51 L CB -0.864 41.196 42.059 0.001 0.000 1.164 51 L HN 0.849 nan 8.230 nan 0.000 0.490 52 N N 1.012 119.712 118.700 0.001 0.000 2.770 52 N HA -0.179 4.561 4.740 -0.000 0.000 0.283 52 N C 0.037 175.548 175.510 0.001 0.000 1.009 52 N CA 1.239 54.289 53.050 0.001 0.000 0.828 52 N CB -0.650 37.837 38.487 0.001 0.000 0.939 52 N HN 0.504 nan 8.380 nan 0.000 0.580 53 Q N -0.771 119.030 119.800 0.002 0.000 2.769 53 Q HA 0.229 4.569 4.340 -0.000 0.000 0.375 53 Q C -1.843 174.158 176.000 0.002 0.000 0.996 53 Q CA -1.440 54.364 55.803 0.003 0.000 1.042 53 Q CB 0.748 29.488 28.738 0.003 0.000 1.329 53 Q HN 0.279 nan 8.270 nan 0.000 0.427 54 P HA -0.146 nan 4.420 nan 0.000 0.213 54 P C 0.604 177.904 177.300 0.000 0.000 1.170 54 P CA 1.762 64.862 63.100 -0.001 0.000 0.902 54 P CB -0.156 31.543 31.700 -0.003 0.000 0.789 55 G N -0.031 108.771 108.800 0.002 0.000 2.636 55 G HA2 0.210 4.170 3.960 -0.000 0.000 0.261 55 G HA3 0.210 4.170 3.960 -0.000 0.000 0.261 55 G C 0.076 174.976 174.900 -0.001 0.000 1.018 55 G CA -0.254 44.849 45.100 0.006 0.000 1.308 55 G HN 0.752 nan 8.290 nan 0.000 0.514 56 G N -0.268 108.528 108.800 -0.007 0.000 2.673 56 G HA2 0.635 4.595 3.960 -0.000 0.000 0.292 56 G HA3 0.635 4.595 3.960 -0.000 0.000 0.292 56 G C -0.260 174.611 174.900 -0.049 0.000 1.450 56 G CA -0.993 44.092 45.100 -0.026 0.000 0.837 56 G HN 0.877 nan 8.290 nan 0.000 0.505 57 I N 2.402 122.911 120.570 -0.101 0.000 2.357 57 I HA 0.087 4.257 4.170 -0.000 0.000 0.300 57 I C 0.841 176.886 176.117 -0.120 0.000 1.159 57 I CA -0.227 60.959 61.300 -0.190 0.000 1.339 57 I CB -0.013 37.780 38.000 -0.344 0.000 1.458 57 I HN 0.066 nan 8.210 nan 0.000 0.577 58 V N 5.533 125.405 119.914 -0.070 0.000 3.697 58 V HA 0.189 4.309 4.120 -0.000 0.000 0.285 58 V C 0.311 176.381 176.094 -0.040 0.000 1.041 58 V CA -0.308 61.968 62.300 -0.041 0.000 1.045 58 V CB 1.012 32.825 31.823 -0.017 0.000 1.227 58 V HN 0.790 nan 8.190 nan 0.000 0.448 59 E N 0.600 120.786 120.200 -0.023 0.000 2.347 59 E HA 0.606 4.956 4.350 -0.000 0.000 0.285 59 E C -1.214 175.382 176.600 -0.007 0.000 0.925 59 E CA -0.771 55.619 56.400 -0.015 0.000 0.779 59 E CB 1.909 31.597 29.700 -0.021 0.000 1.233 59 E HN 0.713 nan 8.360 nan 0.000 0.414 60 K N 2.825 123.225 120.400 -0.001 0.000 2.610 60 K HA 0.128 4.448 4.320 -0.000 0.000 0.278 60 K C -1.338 175.265 176.600 0.004 0.000 0.964 60 K CA -0.804 55.484 56.287 0.001 0.000 0.859 60 K CB 1.080 33.581 32.500 0.002 0.000 1.434 60 K HN 0.490 nan 8.250 nan 0.000 0.410 61 E N 2.249 122.451 120.200 0.003 0.000 2.493 61 E HA 0.003 4.353 4.350 -0.000 0.000 0.255 61 E C 0.410 177.014 176.600 0.007 0.000 0.999 61 E CA 0.558 56.961 56.400 0.004 0.000 0.934 61 E CB 0.998 30.700 29.700 0.003 0.000 0.940 61 E HN 0.701 nan 8.360 nan 0.000 0.473 62 A N 3.923 126.748 122.820 0.009 0.000 2.067 62 A HA 0.220 4.540 4.320 -0.000 0.000 0.219 62 A C 0.989 178.579 177.584 0.009 0.000 1.158 62 A CA 0.906 52.949 52.037 0.010 0.000 0.661 62 A CB -0.465 18.542 19.000 0.012 0.000 0.801 62 A HN 1.510 nan 8.150 nan 0.000 0.452 63 A N -1.736 121.089 122.820 0.008 0.000 2.429 63 A HA -0.047 4.273 4.320 -0.000 0.000 0.684 63 A C -0.251 177.338 177.584 0.009 0.000 0.143 63 A CA 0.585 52.627 52.037 0.008 0.000 0.046 63 A CB -1.664 17.340 19.000 0.008 0.000 3.961 63 A HN 1.252 nan 8.150 nan 0.000 0.546 64 I N 1.931 122.508 120.570 0.010 0.000 3.100 64 I HA 0.447 4.617 4.170 -0.000 0.000 0.312 64 I C 0.987 177.111 176.117 0.012 0.000 1.063 64 I CA -0.981 60.325 61.300 0.011 0.000 1.031 64 I CB 1.325 39.332 38.000 0.012 0.000 1.243 64 I HN 0.889 nan 8.210 nan 0.000 0.483 65 Q N 1.172 120.978 119.800 0.012 0.000 2.584 65 Q HA 0.001 4.341 4.340 -0.000 0.000 0.235 65 Q C 0.613 176.622 176.000 0.015 0.000 1.079 65 Q CA 0.076 55.887 55.803 0.012 0.000 0.977 65 Q CB 1.033 29.778 28.738 0.011 0.000 1.293 65 Q HN 0.642 nan 8.270 nan 0.000 0.553 66 V N 1.066 120.989 119.914 0.015 0.000 2.446 66 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 66 V C 2.081 178.187 176.094 0.021 0.000 1.039 66 V CA 2.163 64.475 62.300 0.019 0.000 1.045 66 V CB -0.345 31.489 31.823 0.019 0.000 0.681 66 V HN 0.951 nan 8.190 nan 0.000 0.459 67 S N 0.023 115.734 115.700 0.018 0.000 2.537 67 S HA -0.142 4.328 4.470 -0.000 0.000 0.240 67 S C 1.556 176.167 174.600 0.019 0.000 0.981 67 S CA 1.450 59.661 58.200 0.018 0.000 0.948 67 S CB -0.745 62.464 63.200 0.014 0.000 0.759 67 S HN 0.705 nan 8.310 nan 0.000 0.531 68 N N 1.162 119.874 118.700 0.020 0.000 2.392 68 N HA 0.134 4.874 4.740 -0.000 0.000 0.177 68 N C 0.626 176.153 175.510 0.027 0.000 1.066 68 N CA 0.818 53.881 53.050 0.021 0.000 0.895 68 N CB 0.850 39.348 38.487 0.018 0.000 0.988 68 N HN 0.615 nan 8.380 nan 0.000 0.457 69 V N -2.260 117.673 119.914 0.031 0.000 3.019 69 V HA 0.971 5.091 4.120 -0.000 0.000 0.317 69 V C -0.647 175.475 176.094 0.047 0.000 1.094 69 V CA -1.075 61.249 62.300 0.041 0.000 1.000 69 V CB 1.744 33.591 31.823 0.040 0.000 1.060 69 V HN 0.017 nan 8.190 nan 0.000 0.443 70 A N 2.956 125.816 122.820 0.068 0.000 2.517 70 A HA 0.773 5.093 4.320 -0.000 0.000 0.297 70 A C -0.303 177.357 177.584 0.127 0.000 1.050 70 A CA -0.711 51.372 52.037 0.077 0.000 0.694 70 A CB 1.094 20.131 19.000 0.062 0.000 1.277 70 A HN 1.561 nan 8.150 nan 0.000 0.400 71 I N -1.333 119.321 120.570 0.139 0.000 3.576 71 I HA 0.349 4.519 4.170 -0.000 0.000 0.231 71 I C -0.147 176.162 176.117 0.320 0.000 1.331 71 I CA -0.017 61.418 61.300 0.225 0.000 1.063 71 I CB 0.203 38.334 38.000 0.217 0.000 1.517 71 I HN 0.510 nan 8.210 nan 0.000 0.817 72 F N 1.591 121.643 119.950 0.170 0.000 2.460 72 F HA 0.282 4.809 4.527 -0.000 0.000 0.341 72 F C 1.059 176.785 175.800 -0.124 0.000 1.130 72 F CA -0.966 57.055 58.000 0.034 0.000 0.962 72 F CB 1.166 40.171 39.000 0.008 0.000 1.171 72 F HN 0.582 nan 8.300 nan 0.000 0.436 73 N N 4.396 122.664 118.700 -0.720 0.000 2.520 73 N HA -0.005 4.735 4.740 -0.000 0.000 0.185 73 N C 1.445 176.575 175.510 -0.633 0.000 1.068 73 N CA 1.070 53.233 53.050 -1.479 0.000 0.911 73 N CB 0.143 37.870 38.487 -1.267 0.000 0.961 73 N HN 0.789 nan 8.380 nan 0.000 0.446 74 A N -0.438 122.261 122.820 -0.203 0.000 3.292 74 A HA -0.397 3.923 4.320 -0.000 0.000 0.241 74 A C 1.973 179.535 177.584 -0.037 0.000 0.569 74 A CA 2.096 54.193 52.037 0.100 0.000 1.149 74 A CB -2.474 16.581 19.000 0.091 0.000 1.321 74 A HN 0.829 nan 8.150 nan 0.000 0.679 75 A N -1.160 121.554 122.820 -0.176 0.000 1.821 75 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 75 A C 2.628 180.135 177.584 -0.129 0.000 1.216 75 A CA 3.542 55.499 52.037 -0.132 0.000 0.615 75 A CB -1.597 17.308 19.000 -0.157 0.000 0.862 75 A HN 1.958 nan 8.150 nan 0.000 0.450 76 T N -3.574 110.861 114.554 -0.199 0.000 2.777 76 T HA 0.305 4.655 4.350 -0.000 0.000 0.266 76 T C 1.303 175.897 174.700 -0.177 0.000 1.040 76 T CA 1.772 63.770 62.100 -0.171 0.000 1.141 76 T CB -0.549 68.202 68.868 -0.196 0.000 0.868 76 T HN 2.075 nan 8.240 nan 0.000 0.444 77 G N 0.794 109.395 108.800 -0.332 0.000 2.462 77 G HA2 0.074 4.034 3.960 -0.000 0.000 0.124 77 G HA3 0.074 4.034 3.960 -0.000 0.000 0.124 77 G C -0.361 174.066 174.900 -0.788 0.000 1.062 77 G CA 0.059 44.961 45.100 -0.330 0.000 0.764 77 G HN 0.805 nan 8.290 nan 0.000 0.485 78 K N -1.312 118.243 120.400 -1.410 0.000 2.547 78 K HA 0.743 5.063 4.320 -0.000 0.000 0.270 78 K C -0.164 175.948 176.600 -0.813 0.000 0.857 78 K CA -0.159 55.514 56.287 -1.023 0.000 0.668 78 K CB 0.228 32.493 32.500 -0.392 0.000 1.337 78 K HN 1.069 nan 8.250 nan 0.000 0.330 79 A N 0.411 123.037 122.820 -0.323 0.000 2.239 79 A HA 0.542 4.862 4.320 -0.000 0.000 0.303 79 A C -0.701 176.834 177.584 -0.083 0.000 1.114 79 A CA 0.354 52.321 52.037 -0.116 0.000 0.871 79 A CB 0.689 19.689 19.000 -0.001 0.000 1.201 79 A HN 0.634 nan 8.150 nan 0.000 0.506 80 D N -0.960 119.477 120.400 0.062 0.000 4.082 80 D HA 0.187 4.827 4.640 -0.000 0.000 0.255 80 D C 0.243 176.597 176.300 0.091 0.000 1.427 80 D CA -0.111 53.937 54.000 0.081 0.000 0.804 80 D CB -0.516 40.340 40.800 0.093 0.000 1.364 80 D HN 0.727 nan 8.370 nan 0.000 0.809 81 R N -1.626 118.887 120.500 0.023 0.000 3.878 81 R HA -0.253 4.087 4.340 -0.000 0.000 0.446 81 R C 0.547 176.753 176.300 -0.158 0.000 0.241 81 R CA 1.666 57.734 56.100 -0.053 0.000 1.411 81 R CB -1.395 28.858 30.300 -0.078 0.000 1.019 81 R HN 0.074 nan 8.270 nan 0.000 0.555 82 V N -1.294 118.438 119.914 -0.302 0.000 3.154 82 V HA 0.299 4.419 4.120 -0.000 0.000 0.221 82 V C 0.670 176.250 176.094 -0.857 0.000 1.504 82 V CA 0.454 62.427 62.300 -0.546 0.000 1.243 82 V CB 0.577 32.119 31.823 -0.469 0.000 1.115 82 V HN 1.289 nan 8.190 nan 0.000 0.481 83 G N 1.057 109.420 108.800 -0.727 0.000 2.881 83 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.681 83 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.681 83 G C -0.977 173.484 174.900 -0.732 0.000 1.567 83 G CA -0.049 44.492 45.100 -0.932 0.000 1.013 83 G HN 0.364 nan 8.290 nan 0.000 0.580 84 F N 1.939 121.960 119.950 0.120 0.000 2.617 84 F HA 0.860 5.387 4.527 -0.000 0.000 0.325 84 F C 0.491 176.518 175.800 0.379 0.000 1.179 84 F CA -0.751 57.403 58.000 0.256 0.000 0.965 84 F CB 2.296 41.356 39.000 0.099 0.000 1.232 84 F HN 0.721 nan 8.300 nan 0.000 0.461 85 R N 2.246 123.020 120.500 0.458 0.000 3.176 85 R HA 0.328 4.668 4.340 -0.000 0.000 0.284 85 R C -1.695 174.745 176.300 0.234 0.000 0.985 85 R CA -0.927 55.327 56.100 0.256 0.000 0.853 85 R CB 0.877 31.234 30.300 0.096 0.000 1.309 85 R HN 0.687 nan 8.270 nan 0.000 0.528 86 F N 0.498 120.446 119.950 -0.004 0.000 1.996 86 F HA 0.326 4.853 4.527 -0.000 0.000 0.215 86 F C 0.294 176.069 175.800 -0.042 0.000 1.284 86 F CA 0.733 58.718 58.000 -0.023 0.000 1.226 86 F CB 0.522 39.528 39.000 0.010 0.000 1.998 86 F HN 0.636 nan 8.300 nan 0.000 0.114 87 E N -0.505 119.400 120.200 -0.491 0.000 1.555 87 E HA 0.050 4.400 4.350 -0.000 0.000 0.232 87 E C 0.212 176.560 176.600 -0.419 0.000 1.063 87 E CA 0.522 56.623 56.400 -0.499 0.000 1.393 87 E CB -0.433 28.913 29.700 -0.590 0.000 4.318 87 E HN 0.325 nan 8.360 nan 0.000 0.821 88 D N 0.513 120.516 120.400 -0.663 0.000 2.162 88 D HA 0.275 4.915 4.640 -0.000 0.000 0.252 88 D C 1.635 178.000 176.300 0.108 0.000 1.095 88 D CA 2.148 56.048 54.000 -0.166 0.000 0.928 88 D CB -0.196 40.581 40.800 -0.039 0.000 0.989 88 D HN 0.245 nan 8.370 nan 0.000 0.401 89 G N -0.967 108.037 108.800 0.340 0.000 2.695 89 G HA2 0.140 4.100 3.960 -0.000 0.000 0.205 89 G HA3 0.140 4.100 3.960 -0.000 0.000 0.205 89 G C 0.524 175.573 174.900 0.248 0.000 1.068 89 G CA -0.248 44.996 45.100 0.239 0.000 0.842 89 G HN 0.159 nan 8.290 nan 0.000 0.628 90 K N 0.248 120.837 120.400 0.314 0.000 2.120 90 K HA 0.397 4.717 4.320 -0.000 0.000 0.245 90 K C 1.054 177.692 176.600 0.063 0.000 1.024 90 K CA -0.221 56.028 56.287 -0.064 0.000 0.906 90 K CB 1.336 33.433 32.500 -0.671 0.000 1.051 90 K HN 0.026 nan 8.250 nan 0.000 0.491 91 K N 0.097 120.491 120.400 -0.011 0.000 2.102 91 K HA 0.063 4.383 4.320 -0.000 0.000 0.208 91 K C -0.771 175.893 176.600 0.107 0.000 1.027 91 K CA 0.506 56.860 56.287 0.113 0.000 0.958 91 K CB 0.277 32.856 32.500 0.132 0.000 0.819 91 K HN 0.374 nan 8.250 nan 0.000 0.453 92 V N 1.755 121.665 119.914 -0.006 0.000 3.584 92 V HA -0.253 3.867 4.120 -0.000 0.000 0.512 92 V C -0.222 175.889 176.094 0.028 0.000 0.682 92 V CA 0.524 62.806 62.300 -0.031 0.000 2.064 92 V CB -0.839 30.948 31.823 -0.061 0.000 2.486 92 V HN 0.455 nan 8.190 nan 0.000 0.511 93 R N 2.923 123.358 120.500 -0.109 0.000 2.517 93 R HA 0.911 5.251 4.340 -0.000 0.000 0.250 93 R C -0.338 175.940 176.300 -0.036 0.000 1.213 93 R CA 0.087 56.003 56.100 -0.307 0.000 1.146 93 R CB 0.833 30.837 30.300 -0.494 0.000 1.279 93 R HN 1.102 nan 8.270 nan 0.000 0.597 94 F N -1.971 117.756 119.950 -0.373 0.000 2.684 94 F HA 0.313 4.840 4.527 -0.000 0.000 0.329 94 F C -1.622 174.050 175.800 -0.213 0.000 1.094 94 F CA -1.296 56.566 58.000 -0.229 0.000 1.116 94 F CB -0.006 38.944 39.000 -0.084 0.000 1.366 94 F HN 0.259 nan 8.300 nan 0.000 0.567 95 F N 4.736 124.667 119.950 -0.032 0.000 2.578 95 F HA 0.233 4.760 4.527 0.000 0.000 0.376 95 F C 1.240 177.017 175.800 -0.038 0.000 1.085 95 F CA 0.058 58.001 58.000 -0.095 0.000 1.260 95 F CB 0.607 39.585 39.000 -0.035 0.000 1.095 95 F HN 0.404 nan 8.300 nan 0.000 0.573 96 K N 1.427 121.879 120.400 0.087 0.000 2.136 96 K HA 0.109 4.429 4.320 -0.000 0.000 0.237 96 K C 1.227 177.896 176.600 0.116 0.000 1.048 96 K CA 0.788 57.121 56.287 0.078 0.000 0.880 96 K CB 0.359 32.861 32.500 0.003 0.000 1.105 96 K HN 0.828 nan 8.250 nan 0.000 0.507 97 S N -0.466 115.289 115.700 0.091 0.000 1.794 97 S HA -0.339 4.131 4.470 -0.000 0.000 0.226 97 S C 0.917 175.558 174.600 0.067 0.000 0.924 97 S CA 2.104 60.339 58.200 0.058 0.000 1.546 97 S CB -1.661 61.548 63.200 0.015 0.000 2.033 97 S HN 0.804 nan 8.310 nan 0.000 0.543 98 N N 0.878 119.635 118.700 0.094 0.000 2.294 98 N HA 0.375 5.115 4.740 -0.000 0.000 0.186 98 N C 0.669 176.260 175.510 0.135 0.000 1.107 98 N CA 0.995 54.098 53.050 0.088 0.000 0.884 98 N CB -0.111 38.412 38.487 0.060 0.000 1.030 98 N HN 1.156 nan 8.380 nan 0.000 0.482 99 S N -0.383 115.455 115.700 0.231 0.000 3.476 99 S HA -0.249 4.221 4.470 -0.000 0.000 0.309 99 S C 0.887 175.626 174.600 0.232 0.000 1.222 99 S CA 1.062 59.433 58.200 0.285 0.000 0.922 99 S CB -1.712 61.551 63.200 0.105 0.000 1.023 99 S HN 0.668 nan 8.310 nan 0.000 0.591 100 E N 1.863 122.218 120.200 0.257 0.000 2.095 100 E HA -0.206 4.144 4.350 -0.000 0.000 0.212 100 E C 0.443 177.160 176.600 0.196 0.000 1.044 100 E CA 2.490 59.024 56.400 0.223 0.000 0.857 100 E CB -0.546 29.346 29.700 0.320 0.000 0.764 100 E HN 0.830 nan 8.360 nan 0.000 0.462 101 T N -0.373 114.331 114.554 0.249 0.000 2.506 101 T HA -0.122 4.228 4.350 -0.000 0.000 0.515 101 T C -0.558 174.209 174.700 0.111 0.000 0.826 101 T CA 0.605 62.815 62.100 0.185 0.000 2.733 101 T CB -1.484 67.453 68.868 0.115 0.000 1.744 101 T HN 0.448 nan 8.240 nan 0.000 0.548 102 I N 0.000 120.594 120.570 0.040 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.306 61.300 0.009 0.000 1.566 102 I CB 0.000 38.038 38.000 0.063 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494