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 1i4k_1_Q DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP A 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 3 P HA 0.000 nan 4.420 nan 0.000 0.000 3 P C 0.000 177.294 177.300 -0.010 0.000 0.000 3 P CA 0.000 63.094 63.100 -0.009 0.000 0.000 3 P CB 0.000 31.697 31.700 -0.005 0.000 0.000 4 R N 0.178 120.671 120.500 -0.011 0.000 2.803 4 R HA 0.656 4.996 4.340 -0.000 0.000 0.276 4 R C -2.218 174.068 176.300 -0.023 0.000 0.978 4 R CA -1.469 54.624 56.100 -0.012 0.000 0.939 4 R CB 1.163 31.460 30.300 -0.004 0.000 1.179 4 R HN -0.317 nan 8.270 nan 0.000 0.472 5 P HA -0.231 nan 4.420 nan 0.000 0.216 5 P C 1.223 178.475 177.300 -0.080 0.000 1.167 5 P CA 1.127 64.201 63.100 -0.043 0.000 0.914 5 P CB 0.041 31.725 31.700 -0.026 0.000 0.793 6 L N -0.290 120.897 121.223 -0.061 0.000 2.081 6 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 6 L C 1.840 178.638 176.870 -0.119 0.000 1.080 6 L CA 2.075 56.862 54.840 -0.087 0.000 0.754 6 L CB -1.632 40.458 42.059 0.053 0.000 0.893 6 L HN 0.104 nan 8.230 nan 0.000 0.433 7 D N -0.533 119.838 120.400 -0.049 0.000 2.097 7 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 7 D C 2.344 178.599 176.300 -0.075 0.000 0.989 7 D CA 0.897 54.879 54.000 -0.030 0.000 0.827 7 D CB -0.128 40.666 40.800 -0.010 0.000 0.966 7 D HN 0.143 nan 8.370 nan 0.000 0.456 8 V N 1.425 121.286 119.914 -0.088 0.000 2.453 8 V HA -0.228 3.892 4.120 -0.000 0.000 0.252 8 V C 2.615 178.623 176.094 -0.145 0.000 1.068 8 V CA 1.138 63.384 62.300 -0.090 0.000 1.070 8 V CB -0.426 31.353 31.823 -0.074 0.000 0.664 8 V HN 0.213 nan 8.190 nan 0.000 0.461 9 L N -0.133 120.925 121.223 -0.275 0.000 2.093 9 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 9 L C 2.553 179.200 176.870 -0.372 0.000 1.085 9 L CA 1.471 56.045 54.840 -0.444 0.000 0.755 9 L CB -0.715 40.796 42.059 -0.915 0.000 0.904 9 L HN 0.416 nan 8.230 nan 0.000 0.435 10 N N 0.853 119.392 118.700 -0.268 0.000 2.104 10 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 10 N C 1.954 177.486 175.510 0.038 0.000 1.024 10 N CA 1.503 54.586 53.050 0.056 0.000 0.853 10 N CB 0.023 38.591 38.487 0.136 0.000 1.008 10 N HN 0.281 nan 8.380 nan 0.000 0.424 11 R N -0.072 120.423 120.500 -0.009 0.000 2.105 11 R HA 0.018 4.358 4.340 -0.000 0.000 0.239 11 R C 1.887 178.189 176.300 0.003 0.000 1.135 11 R CA 1.351 57.451 56.100 0.000 0.000 0.967 11 R CB -0.175 30.117 30.300 -0.013 0.000 0.861 11 R HN 0.124 nan 8.270 nan 0.000 0.442 12 S N 0.674 116.366 115.700 -0.014 0.000 2.650 12 S HA 0.112 4.582 4.470 -0.000 0.000 0.219 12 S C 0.471 175.085 174.600 0.023 0.000 0.960 12 S CA -0.002 58.197 58.200 -0.002 0.000 0.925 12 S CB -0.028 63.162 63.200 -0.018 0.000 0.775 12 S HN 0.153 nan 8.310 nan 0.000 0.525 13 L N 2.035 123.287 121.223 0.048 0.000 2.455 13 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 13 L C 0.567 177.467 176.870 0.051 0.000 1.174 13 L CA 0.114 55.001 54.840 0.078 0.000 0.869 13 L CB 0.162 42.292 42.059 0.118 0.000 1.130 13 L HN 0.229 nan 8.230 nan 0.000 0.474 14 K N 0.971 121.399 120.400 0.046 0.000 3.218 14 K HA -0.137 4.182 4.320 -0.000 0.000 0.276 14 K C -0.697 175.920 176.600 0.029 0.000 1.173 14 K CA 0.280 56.587 56.287 0.034 0.000 0.812 14 K CB -1.338 31.180 32.500 0.030 0.000 1.275 14 K HN 0.588 nan 8.250 nan 0.000 0.504 15 S N 0.341 116.059 115.700 0.030 0.000 2.548 15 S HA 0.429 4.899 4.470 -0.000 0.000 0.276 15 S C -2.677 171.941 174.600 0.031 0.000 1.129 15 S CA -1.231 56.985 58.200 0.026 0.000 0.931 15 S CB 2.358 65.570 63.200 0.021 0.000 1.068 15 S HN -0.004 nan 8.310 nan 0.000 0.480 16 P HA 0.242 nan 4.420 nan 0.000 0.271 16 P C -0.560 176.766 177.300 0.042 0.000 1.220 16 P CA -0.167 62.956 63.100 0.038 0.000 0.768 16 P CB 0.572 32.293 31.700 0.035 0.000 0.848 17 V N 1.683 121.629 119.914 0.053 0.000 3.074 17 V HA 0.618 4.738 4.120 -0.000 0.000 0.314 17 V C -0.261 175.884 176.094 0.085 0.000 1.117 17 V CA -1.285 61.053 62.300 0.063 0.000 1.014 17 V CB 2.191 34.048 31.823 0.056 0.000 1.057 17 V HN 0.304 nan 8.190 nan 0.000 0.438 18 I N 1.825 122.462 120.570 0.111 0.000 2.378 18 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 18 I C -0.899 175.297 176.117 0.132 0.000 0.992 18 I CA -0.819 60.559 61.300 0.131 0.000 1.154 18 I CB 1.960 40.066 38.000 0.175 0.000 1.315 18 I HN 0.433 nan 8.210 nan 0.000 0.448 19 V N 6.767 126.725 119.914 0.073 0.000 2.378 19 V HA 0.412 4.532 4.120 -0.000 0.000 0.288 19 V C -0.080 175.937 176.094 -0.128 0.000 1.016 19 V CA -0.713 61.582 62.300 -0.007 0.000 0.840 19 V CB 1.724 33.568 31.823 0.035 0.000 0.994 19 V HN 0.673 nan 8.190 nan 0.000 0.431 20 R N 5.278 125.498 120.500 -0.467 0.000 2.294 20 R HA 0.723 5.063 4.340 -0.000 0.000 0.319 20 R C -0.955 175.156 176.300 -0.314 0.000 0.984 20 R CA -0.336 55.449 56.100 -0.525 0.000 0.861 20 R CB 0.791 30.410 30.300 -1.136 0.000 1.104 20 R HN 0.706 nan 8.270 nan 0.000 0.451 21 L N 2.579 123.723 121.223 -0.131 0.000 2.492 21 L HA 0.532 4.872 4.340 -0.000 0.000 0.263 21 L C 0.226 177.062 176.870 -0.057 0.000 1.062 21 L CA -1.321 53.484 54.840 -0.058 0.000 0.817 21 L CB 0.880 42.960 42.059 0.034 0.000 1.441 21 L HN 0.552 nan 8.230 nan 0.000 0.493 22 K N -0.198 120.188 120.400 -0.024 0.000 2.202 22 K HA 0.380 4.700 4.320 -0.000 0.000 0.264 22 K C 0.630 177.225 176.600 -0.008 0.000 1.010 22 K CA 0.579 56.857 56.287 -0.015 0.000 0.940 22 K CB 0.687 33.185 32.500 -0.004 0.000 0.983 22 K HN 0.845 nan 8.250 nan 0.000 0.475 23 G N 0.469 109.264 108.800 -0.008 0.000 2.157 23 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.248 23 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.248 23 G C 0.804 175.696 174.900 -0.014 0.000 0.979 23 G CA 0.412 45.509 45.100 -0.006 0.000 0.650 23 G HN 1.119 nan 8.290 nan 0.000 0.529 24 G N -0.554 108.233 108.800 -0.022 0.000 2.304 24 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.252 24 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.252 24 G C 0.629 175.503 174.900 -0.044 0.000 1.014 24 G CA 1.250 46.333 45.100 -0.029 0.000 0.619 24 G HN 1.355 nan 8.290 nan 0.000 0.525 25 R N 1.519 121.996 120.500 -0.038 0.000 2.758 25 R HA 0.384 4.724 4.340 -0.000 0.000 0.263 25 R C -0.039 176.229 176.300 -0.054 0.000 1.010 25 R CA 0.971 57.040 56.100 -0.051 0.000 1.114 25 R CB 0.100 30.391 30.300 -0.015 0.000 0.985 25 R HN 0.532 nan 8.270 nan 0.000 0.439 26 E N 1.303 121.442 120.200 -0.101 0.000 2.413 26 E HA 0.326 4.676 4.350 -0.000 0.000 0.277 26 E C -1.551 174.957 176.600 -0.153 0.000 0.958 26 E CA -0.721 55.642 56.400 -0.061 0.000 0.779 26 E CB 1.630 31.286 29.700 -0.073 0.000 1.278 26 E HN 0.305 nan 8.360 nan 0.000 0.456 27 F N 0.519 120.438 119.950 -0.051 0.000 2.565 27 F HA 0.494 5.021 4.527 0.000 0.000 0.313 27 F C -0.283 175.509 175.800 -0.014 0.000 1.091 27 F CA -0.643 57.341 58.000 -0.027 0.000 0.915 27 F CB 2.005 40.991 39.000 -0.023 0.000 1.208 27 F HN 0.095 nan 8.300 nan 0.000 0.453 28 R N 1.943 122.535 120.500 0.154 0.000 2.473 28 R HA 0.739 5.079 4.340 -0.000 0.000 0.303 28 R C -0.424 175.943 176.300 0.111 0.000 1.002 28 R CA -0.817 55.346 56.100 0.104 0.000 0.884 28 R CB 1.869 32.200 30.300 0.051 0.000 1.173 28 R HN 0.883 nan 8.270 nan 0.000 0.464 29 G N 0.453 109.317 108.800 0.106 0.000 2.561 29 G HA2 0.256 4.216 3.960 -0.000 0.000 0.310 29 G HA3 0.256 4.216 3.960 -0.000 0.000 0.310 29 G C -1.247 173.693 174.900 0.065 0.000 1.292 29 G CA -0.447 44.706 45.100 0.088 0.000 0.811 29 G HN 0.236 nan 8.290 nan 0.000 0.482 30 T N 1.191 115.777 114.554 0.054 0.000 2.744 30 T HA 0.411 4.761 4.350 -0.000 0.000 0.291 30 T C -0.012 174.714 174.700 0.043 0.000 0.957 30 T CA -0.194 61.932 62.100 0.044 0.000 1.002 30 T CB 1.262 70.152 68.868 0.037 0.000 0.919 30 T HN 0.542 nan 8.240 nan 0.000 0.468 31 L N 3.520 124.770 121.223 0.045 0.000 2.500 31 L HA 0.226 4.566 4.340 -0.000 0.000 0.272 31 L C 0.691 177.598 176.870 0.062 0.000 1.149 31 L CA 0.585 55.456 54.840 0.052 0.000 0.897 31 L CB 0.372 42.463 42.059 0.053 0.000 1.178 31 L HN 0.626 nan 8.230 nan 0.000 0.473 32 D N 2.454 122.889 120.400 0.058 0.000 2.454 32 D HA 0.333 4.973 4.640 -0.000 0.000 0.219 32 D C 0.283 176.616 176.300 0.055 0.000 1.081 32 D CA 0.788 54.817 54.000 0.049 0.000 0.867 32 D CB 0.699 41.514 40.800 0.025 0.000 1.054 32 D HN 0.684 nan 8.370 nan 0.000 0.500 33 G N -0.984 107.865 108.800 0.082 0.000 2.576 33 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 33 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 33 G C -1.944 173.045 174.900 0.148 0.000 1.442 33 G CA -0.630 44.501 45.100 0.051 0.000 0.792 33 G HN 0.129 nan 8.290 nan 0.000 0.491 34 Y N -0.876 119.416 120.300 -0.013 0.000 2.662 34 Y HA 0.696 5.246 4.550 -0.000 0.000 0.334 34 Y C -1.505 174.386 175.900 -0.015 0.000 1.185 34 Y CA -1.262 56.831 58.100 -0.012 0.000 1.074 34 Y CB 1.136 39.590 38.460 -0.010 0.000 1.330 34 Y HN 0.865 nan 8.280 nan 0.000 0.458 35 D N 1.883 122.323 120.400 0.066 0.000 2.566 35 D HA 0.340 4.980 4.640 -0.000 0.000 0.254 35 D C 1.002 177.330 176.300 0.047 0.000 1.090 35 D CA -0.512 53.473 54.000 -0.026 0.000 1.034 35 D CB 1.028 41.808 40.800 -0.033 0.000 1.434 35 D HN 0.906 nan 8.370 nan 0.000 0.509 36 I N -2.184 118.326 120.570 -0.099 0.000 2.423 36 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 36 I C 0.924 176.960 176.117 -0.136 0.000 1.151 36 I CA 1.126 62.345 61.300 -0.135 0.000 1.421 36 I CB -0.592 37.261 38.000 -0.246 0.000 1.079 36 I HN 0.286 nan 8.210 nan 0.000 0.431 37 H N 1.098 120.195 119.070 0.044 0.000 2.563 37 H HA 0.101 4.657 4.556 -0.000 0.000 0.272 37 H C 1.377 176.727 175.328 0.036 0.000 1.005 37 H CA 0.857 56.923 56.048 0.030 0.000 1.171 37 H CB -0.084 29.688 29.762 0.016 0.000 1.351 37 H HN 0.497 nan 8.280 nan 0.000 0.602 38 M N 0.359 120.036 119.600 0.128 0.000 2.872 38 M HA -0.219 4.261 4.480 -0.000 0.000 0.200 38 M C -0.992 175.366 176.300 0.096 0.000 0.582 38 M CA 0.117 55.480 55.300 0.106 0.000 0.706 38 M CB -0.858 31.785 32.600 0.072 0.000 2.560 38 M HN 0.086 nan 8.290 nan 0.000 0.476 39 N N 1.537 120.304 118.700 0.112 0.000 2.518 39 N HA 0.548 5.288 4.740 -0.000 0.000 0.266 39 N C -0.533 175.016 175.510 0.064 0.000 1.196 39 N CA 0.370 53.460 53.050 0.067 0.000 0.947 39 N CB 0.585 39.113 38.487 0.068 0.000 1.098 39 N HN 0.461 nan 8.380 nan 0.000 0.450 40 L N 0.676 121.908 121.223 0.015 0.000 2.323 40 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 40 L C -0.360 176.496 176.870 -0.024 0.000 1.012 40 L CA -1.118 53.734 54.840 0.020 0.000 0.820 40 L CB 1.904 43.958 42.059 -0.009 0.000 1.334 40 L HN 0.029 nan 8.230 nan 0.000 0.427 41 V N 2.939 122.852 119.914 -0.001 0.000 2.483 41 V HA 0.487 4.607 4.120 -0.000 0.000 0.297 41 V C -0.351 175.734 176.094 -0.015 0.000 1.027 41 V CA -0.324 61.962 62.300 -0.023 0.000 0.855 41 V CB 1.985 33.803 31.823 -0.008 0.000 0.995 41 V HN 0.471 nan 8.190 nan 0.000 0.424 42 L N 5.639 126.837 121.223 -0.042 0.000 2.346 42 L HA 0.662 5.002 4.340 -0.000 0.000 0.274 42 L C -0.792 176.084 176.870 0.011 0.000 1.007 42 L CA -0.603 54.230 54.840 -0.011 0.000 0.818 42 L CB 2.222 44.267 42.059 -0.024 0.000 1.284 42 L HN 0.395 nan 8.230 nan 0.000 0.424 43 L N 1.327 122.568 121.223 0.030 0.000 2.333 43 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 43 L C -0.502 176.396 176.870 0.048 0.000 1.010 43 L CA -0.716 54.145 54.840 0.034 0.000 0.818 43 L CB 1.702 43.777 42.059 0.027 0.000 1.306 43 L HN 0.603 nan 8.230 nan 0.000 0.430 44 D N 1.558 121.986 120.400 0.047 0.000 2.810 44 D HA -0.141 4.499 4.640 -0.000 0.000 0.224 44 D C -0.341 175.998 176.300 0.065 0.000 1.222 44 D CA 1.135 55.164 54.000 0.048 0.000 0.698 44 D CB -0.299 40.523 40.800 0.036 0.000 0.961 44 D HN 0.633 nan 8.370 nan 0.000 0.403 45 A N 0.862 123.739 122.820 0.096 0.000 2.322 45 A HA 0.766 5.086 4.320 -0.000 0.000 0.327 45 A C 0.012 177.664 177.584 0.112 0.000 1.134 45 A CA -0.680 51.440 52.037 0.139 0.000 0.831 45 A CB 1.490 20.640 19.000 0.250 0.000 1.288 45 A HN 0.148 nan 8.150 nan 0.000 0.472 46 E N 0.317 120.554 120.200 0.060 0.000 2.248 46 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 46 E C -1.167 175.273 176.600 -0.267 0.000 0.877 46 E CA -0.548 55.817 56.400 -0.059 0.000 0.759 46 E CB 2.386 32.057 29.700 -0.048 0.000 1.182 46 E HN 0.685 nan 8.360 nan 0.000 0.418 47 E N 3.003 122.945 120.200 -0.429 0.000 2.227 47 E HA 0.315 4.665 4.350 -0.000 0.000 0.282 47 E C -1.031 175.339 176.600 -0.383 0.000 1.015 47 E CA -0.568 55.377 56.400 -0.758 0.000 0.823 47 E CB 0.692 29.942 29.700 -0.751 0.000 1.081 47 E HN 0.279 nan 8.360 nan 0.000 0.396 48 I N 3.263 123.630 120.570 -0.337 0.000 2.693 48 I HA 0.296 4.466 4.170 -0.000 0.000 0.303 48 I C -0.603 175.426 176.117 -0.148 0.000 1.025 48 I CA -0.264 60.927 61.300 -0.182 0.000 1.086 48 I CB 1.999 39.925 38.000 -0.123 0.000 1.268 48 I HN 0.549 nan 8.210 nan 0.000 0.440 49 Q N 4.147 123.889 119.800 -0.098 0.000 2.643 49 Q HA 0.333 4.673 4.340 -0.000 0.000 0.225 49 Q C -1.352 174.620 176.000 -0.048 0.000 0.786 49 Q CA -0.381 55.380 55.803 -0.070 0.000 0.953 49 Q CB 0.362 29.058 28.738 -0.070 0.000 1.517 49 Q HN 0.699 nan 8.270 nan 0.000 0.457 50 N N 2.411 121.090 118.700 -0.036 0.000 2.862 50 N HA -0.162 4.577 4.740 -0.000 0.000 0.246 50 N C 0.360 175.856 175.510 -0.023 0.000 1.101 50 N CA 1.366 54.402 53.050 -0.024 0.000 0.679 50 N CB -1.355 37.119 38.487 -0.022 0.000 0.986 50 N HN 1.061 nan 8.380 nan 0.000 0.557 51 G N -0.892 107.893 108.800 -0.024 0.000 2.184 51 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.264 51 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.264 51 G C -0.277 174.608 174.900 -0.026 0.000 0.975 51 G CA 0.831 45.919 45.100 -0.020 0.000 0.642 51 G HN 0.924 nan 8.290 nan 0.000 0.536 52 E N -0.707 119.471 120.200 -0.036 0.000 2.292 52 E HA 0.584 4.934 4.350 -0.000 0.000 0.272 52 E C -0.435 176.132 176.600 -0.056 0.000 0.881 52 E CA -1.251 55.126 56.400 -0.039 0.000 0.754 52 E CB 2.288 31.970 29.700 -0.031 0.000 1.201 52 E HN 0.212 nan 8.360 nan 0.000 0.425 53 V N 3.322 123.202 119.914 -0.056 0.000 2.425 53 V HA -0.041 4.079 4.120 -0.000 0.000 0.276 53 V C 1.250 177.302 176.094 -0.070 0.000 1.017 53 V CA 0.246 62.502 62.300 -0.074 0.000 1.062 53 V CB 0.430 32.218 31.823 -0.057 0.000 0.997 53 V HN 0.721 nan 8.190 nan 0.000 0.476 54 V N 2.543 122.402 119.914 -0.092 0.000 3.649 54 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 54 V C 0.650 176.704 176.094 -0.066 0.000 1.281 54 V CA 0.405 62.661 62.300 -0.074 0.000 1.143 54 V CB -0.547 31.229 31.823 -0.078 0.000 0.892 54 V HN 0.779 nan 8.190 nan 0.000 0.441 55 R N 0.037 120.491 120.500 -0.077 0.000 2.765 55 R HA 0.557 4.897 4.340 -0.000 0.000 0.277 55 R C -1.549 174.726 176.300 -0.042 0.000 1.028 55 R CA -0.540 55.530 56.100 -0.050 0.000 0.860 55 R CB 1.600 31.873 30.300 -0.044 0.000 1.270 55 R HN 0.324 nan 8.270 nan 0.000 0.484 56 K N 0.987 121.382 120.400 -0.009 0.000 2.507 56 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 56 K C -0.808 175.813 176.600 0.034 0.000 0.943 56 K CA -0.829 55.464 56.287 0.009 0.000 0.794 56 K CB 2.623 35.126 32.500 0.005 0.000 1.188 56 K HN 0.424 nan 8.250 nan 0.000 0.428 57 V N -1.166 118.786 119.914 0.062 0.000 2.789 57 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 57 V C 0.878 177.011 176.094 0.064 0.000 1.073 57 V CA -0.648 61.695 62.300 0.073 0.000 0.921 57 V CB 1.585 33.479 31.823 0.118 0.000 1.009 57 V HN 0.839 nan 8.190 nan 0.000 0.426 58 G N 2.562 111.389 108.800 0.045 0.000 2.432 58 G HA2 0.228 4.188 3.960 -0.000 0.000 0.219 58 G HA3 0.228 4.188 3.960 -0.000 0.000 0.219 58 G C 0.578 175.501 174.900 0.038 0.000 1.135 58 G CA 1.081 46.202 45.100 0.036 0.000 0.767 58 G HN 1.661 nan 8.290 nan 0.000 0.550 59 S N -2.052 113.672 115.700 0.039 0.000 2.552 59 S HA 0.611 5.081 4.470 -0.000 0.000 0.272 59 S C -1.409 173.201 174.600 0.016 0.000 1.150 59 S CA -0.695 57.521 58.200 0.026 0.000 0.849 59 S CB 2.188 65.395 63.200 0.011 0.000 1.113 59 S HN 0.606 nan 8.310 nan 0.000 0.458 60 V N 0.424 120.322 119.914 -0.027 0.000 2.925 60 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 60 V C -0.848 175.171 176.094 -0.124 0.000 1.104 60 V CA -0.858 61.388 62.300 -0.090 0.000 0.954 60 V CB 1.813 33.491 31.823 -0.242 0.000 1.022 60 V HN 0.876 nan 8.190 nan 0.000 0.427 61 V N 4.543 124.389 119.914 -0.114 0.000 2.357 61 V HA 0.515 4.635 4.120 -0.000 0.000 0.284 61 V C -0.291 175.721 176.094 -0.137 0.000 1.018 61 V CA -0.206 62.035 62.300 -0.097 0.000 0.841 61 V CB 1.355 33.145 31.823 -0.054 0.000 0.991 61 V HN 0.697 nan 8.190 nan 0.000 0.437 62 I N 5.133 125.605 120.570 -0.163 0.000 2.377 62 I HA 0.483 4.653 4.170 -0.000 0.000 0.293 62 I C 0.548 176.614 176.117 -0.086 0.000 0.987 62 I CA -0.756 60.438 61.300 -0.176 0.000 1.185 62 I CB 1.294 39.127 38.000 -0.278 0.000 1.341 62 I HN 0.377 nan 8.210 nan 0.000 0.455 63 R N 3.907 124.370 120.500 -0.062 0.000 2.458 63 R HA 0.048 4.388 4.340 -0.000 0.000 0.303 63 R C 1.251 177.541 176.300 -0.016 0.000 1.013 63 R CA 0.227 56.309 56.100 -0.031 0.000 1.026 63 R CB 0.847 31.131 30.300 -0.027 0.000 0.948 63 R HN 0.974 nan 8.270 nan 0.000 0.417 64 G N 2.942 111.748 108.800 0.011 0.000 2.505 64 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.220 64 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.220 64 G C 1.091 176.004 174.900 0.022 0.000 1.145 64 G CA 0.607 45.728 45.100 0.034 0.000 0.761 64 G HN 0.579 nan 8.290 nan 0.000 0.571 65 D N 0.225 120.631 120.400 0.010 0.000 2.221 65 D HA -0.114 4.526 4.640 -0.000 0.000 0.204 65 D C 2.777 179.079 176.300 0.003 0.000 0.982 65 D CA 1.663 55.667 54.000 0.007 0.000 0.857 65 D CB -0.172 40.626 40.800 -0.004 0.000 0.934 65 D HN 0.463 nan 8.370 nan 0.000 0.475 66 T N -2.400 112.152 114.554 -0.004 0.000 3.081 66 T HA 0.093 4.443 4.350 -0.000 0.000 0.255 66 T C 0.950 175.642 174.700 -0.013 0.000 1.113 66 T CA -0.250 61.847 62.100 -0.005 0.000 1.082 66 T CB 0.020 68.886 68.868 -0.003 0.000 0.939 66 T HN -0.208 nan 8.240 nan 0.000 0.506 67 V N 2.607 122.513 119.914 -0.013 0.000 2.508 67 V HA 0.165 4.285 4.120 -0.000 0.000 0.281 67 V C 1.471 177.556 176.094 -0.015 0.000 1.041 67 V CA -0.260 62.025 62.300 -0.025 0.000 1.016 67 V CB 1.156 32.973 31.823 -0.009 0.000 0.984 67 V HN 0.231 nan 8.190 nan 0.000 0.478 68 V N 4.839 124.718 119.914 -0.058 0.000 2.436 68 V HA 0.239 4.359 4.120 -0.000 0.000 0.240 68 V C 0.270 176.431 176.094 0.111 0.000 1.040 68 V CA 1.143 63.438 62.300 -0.008 0.000 1.052 68 V CB -0.052 31.728 31.823 -0.072 0.000 0.707 68 V HN 0.859 nan 8.190 nan 0.000 0.469 69 F N -2.068 117.891 119.950 0.016 0.000 2.713 69 F HA 0.824 5.351 4.527 -0.000 0.000 0.311 69 F C -1.500 174.305 175.800 0.008 0.000 1.141 69 F CA -1.696 56.308 58.000 0.007 0.000 0.939 69 F CB 1.243 40.247 39.000 0.005 0.000 1.325 69 F HN -0.283 nan 8.300 nan 0.000 0.453 70 V N 2.006 122.177 119.914 0.428 0.000 2.760 70 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 70 V C -0.920 175.316 176.094 0.237 0.000 1.077 70 V CA -0.208 62.257 62.300 0.274 0.000 0.910 70 V CB 1.708 33.590 31.823 0.097 0.000 1.008 70 V HN 1.205 nan 8.190 nan 0.000 0.424 71 S N 3.939 119.765 115.700 0.209 0.000 2.541 71 S HA 0.760 5.230 4.470 -0.000 0.000 0.271 71 S C -3.338 171.307 174.600 0.075 0.000 1.133 71 S CA -1.649 56.607 58.200 0.093 0.000 0.876 71 S CB 2.443 65.665 63.200 0.036 0.000 1.105 71 S HN 0.419 nan 8.310 nan 0.000 0.470 72 P HA 0.471 nan 4.420 nan 0.000 0.269 72 P C -0.664 176.658 177.300 0.037 0.000 1.209 72 P CA 0.053 63.171 63.100 0.031 0.000 0.776 72 P CB 0.595 32.303 31.700 0.012 0.000 0.876 73 A N 0.000 122.844 122.820 0.040 0.000 0.000 73 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 73 A CA 0.000 52.061 52.037 0.039 0.000 0.000 73 A CB 0.000 19.031 19.000 0.052 0.000 0.000 73 A HN 0.000 nan 8.150 nan 0.000 0.000