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 1i5l_1_L DATA FIRST_RESID 3 DATA SEQUENCE PRPLDVLNRS LKSPVIVRLK GGREFRGTLD GYDIHMNLVL LDAEEIQNGE DATA SEQUENCE VVRKVGSVVI RGDTVVFVSP AP 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 0.000 177.299 177.300 -0.001 0.000 0.000 3 P CA 0.000 63.098 63.100 -0.003 0.000 0.000 3 P CB 0.000 31.699 31.700 -0.001 0.000 0.000 4 R N 1.313 121.811 120.500 -0.003 0.000 2.904 4 R HA 0.147 4.487 4.340 -0.000 0.000 0.288 4 R C -2.560 173.735 176.300 -0.008 0.000 0.841 4 R CA -0.550 55.550 56.100 -0.000 0.000 0.888 4 R CB -0.503 29.800 30.300 0.006 0.000 1.448 4 R HN -0.075 nan 8.270 nan 0.000 0.352 5 P HA -0.172 nan 4.420 nan 0.000 0.216 5 P C 1.129 178.399 177.300 -0.051 0.000 1.154 5 P CA 1.234 64.319 63.100 -0.026 0.000 0.865 5 P CB 0.175 31.867 31.700 -0.014 0.000 0.789 6 L N -1.030 120.173 121.223 -0.032 0.000 2.191 6 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 6 L C 1.803 178.639 176.870 -0.056 0.000 1.103 6 L CA 1.251 56.060 54.840 -0.052 0.000 0.769 6 L CB -0.759 41.342 42.059 0.070 0.000 0.908 6 L HN 0.006 nan 8.230 nan 0.000 0.438 7 D N -0.403 119.987 120.400 -0.017 0.000 2.117 7 D HA -0.132 4.508 4.640 -0.000 0.000 0.198 7 D C 2.308 178.587 176.300 -0.035 0.000 0.982 7 D CA 1.006 55.004 54.000 -0.003 0.000 0.828 7 D CB -0.081 40.722 40.800 0.005 0.000 0.967 7 D HN 0.104 nan 8.370 nan 0.000 0.464 8 V N 0.884 120.765 119.914 -0.055 0.000 2.490 8 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 8 V C 2.454 178.487 176.094 -0.101 0.000 1.061 8 V CA 0.905 63.168 62.300 -0.062 0.000 1.064 8 V CB -0.296 31.494 31.823 -0.055 0.000 0.670 8 V HN 0.109 nan 8.190 nan 0.000 0.461 9 L N 0.526 121.634 121.223 -0.191 0.000 2.056 9 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 9 L C 2.409 179.116 176.870 -0.272 0.000 1.078 9 L CA 1.821 56.468 54.840 -0.322 0.000 0.749 9 L CB -0.819 40.847 42.059 -0.655 0.000 0.901 9 L HN 0.375 nan 8.230 nan 0.000 0.433 10 N N 0.481 119.072 118.700 -0.182 0.000 2.120 10 N HA -0.258 4.482 4.740 -0.000 0.000 0.188 10 N C 1.827 177.366 175.510 0.048 0.000 1.024 10 N CA 1.105 54.204 53.050 0.081 0.000 0.852 10 N CB -0.085 38.513 38.487 0.186 0.000 1.003 10 N HN 0.250 nan 8.380 nan 0.000 0.424 11 R N 0.131 120.635 120.500 0.007 0.000 2.389 11 R HA 0.080 4.420 4.340 -0.000 0.000 0.210 11 R C 0.149 176.449 176.300 0.000 0.000 1.157 11 R CA 0.396 56.501 56.100 0.007 0.000 1.169 11 R CB -0.021 30.277 30.300 -0.003 0.000 1.004 11 R HN 0.077 nan 8.270 nan 0.000 0.482 12 S N -0.655 115.045 115.700 0.000 0.000 2.817 12 S HA 0.206 4.676 4.470 -0.000 0.000 0.262 12 S C -0.074 174.540 174.600 0.023 0.000 1.051 12 S CA -0.581 57.619 58.200 0.001 0.000 1.185 12 S CB 0.506 63.693 63.200 -0.022 0.000 1.152 12 S HN 0.166 nan 8.310 nan 0.000 0.653 13 L N 2.527 123.780 121.223 0.050 0.000 2.514 13 L HA 0.116 4.456 4.340 -0.000 0.000 0.280 13 L C 0.789 177.688 176.870 0.049 0.000 1.223 13 L CA 0.546 55.431 54.840 0.075 0.000 0.864 13 L CB 0.176 42.297 42.059 0.104 0.000 1.118 13 L HN 0.295 nan 8.230 nan 0.000 0.494 14 K N -0.756 119.672 120.400 0.046 0.000 3.529 14 K HA -0.194 4.126 4.320 -0.000 0.000 0.313 14 K C 0.074 176.691 176.600 0.029 0.000 1.316 14 K CA 0.968 57.276 56.287 0.034 0.000 0.988 14 K CB -1.512 31.005 32.500 0.029 0.000 1.252 14 K HN 0.769 nan 8.250 nan 0.000 0.438 15 S N 0.367 116.084 115.700 0.029 0.000 2.638 15 S HA 0.660 5.130 4.470 -0.000 0.000 0.298 15 S C -2.624 171.993 174.600 0.029 0.000 1.111 15 S CA -1.559 56.656 58.200 0.025 0.000 1.027 15 S CB 2.327 65.538 63.200 0.019 0.000 1.064 15 S HN -0.064 nan 8.310 nan 0.000 0.525 16 P HA 0.396 nan 4.420 nan 0.000 0.275 16 P C -0.432 176.891 177.300 0.039 0.000 1.227 16 P CA -0.309 62.813 63.100 0.035 0.000 0.781 16 P CB 1.086 32.805 31.700 0.032 0.000 0.906 17 V N 0.246 120.190 119.914 0.051 0.000 3.202 17 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 17 V C -0.844 175.301 176.094 0.084 0.000 1.283 17 V CA -1.149 61.187 62.300 0.061 0.000 1.065 17 V CB 2.017 33.872 31.823 0.054 0.000 1.079 17 V HN 0.322 nan 8.190 nan 0.000 0.448 18 I N 1.043 121.678 120.570 0.108 0.000 2.439 18 I HA 0.551 4.721 4.170 -0.000 0.000 0.285 18 I C -1.019 175.189 176.117 0.151 0.000 1.021 18 I CA -0.883 60.497 61.300 0.133 0.000 1.091 18 I CB 2.085 40.176 38.000 0.152 0.000 1.242 18 I HN 0.447 nan 8.210 nan 0.000 0.439 19 V N 6.474 126.457 119.914 0.115 0.000 2.328 19 V HA 0.369 4.489 4.120 -0.000 0.000 0.278 19 V C 0.217 176.285 176.094 -0.043 0.000 1.021 19 V CA -0.643 61.689 62.300 0.053 0.000 0.838 19 V CB 1.297 33.157 31.823 0.062 0.000 0.999 19 V HN 0.691 nan 8.190 nan 0.000 0.447 20 R N 5.530 125.842 120.500 -0.313 0.000 2.265 20 R HA 0.629 4.969 4.340 -0.000 0.000 0.314 20 R C -0.951 175.164 176.300 -0.308 0.000 1.053 20 R CA -0.343 55.485 56.100 -0.453 0.000 0.931 20 R CB 0.628 30.267 30.300 -1.103 0.000 1.024 20 R HN 0.688 nan 8.270 nan 0.000 0.457 21 L N 3.196 124.331 121.223 -0.148 0.000 2.365 21 L HA 0.466 4.806 4.340 -0.000 0.000 0.267 21 L C 0.321 177.143 176.870 -0.080 0.000 1.033 21 L CA -1.182 53.611 54.840 -0.078 0.000 0.802 21 L CB 1.313 43.380 42.059 0.013 0.000 1.267 21 L HN 0.604 nan 8.230 nan 0.000 0.457 22 K N 0.062 120.433 120.400 -0.048 0.000 2.319 22 K HA 0.285 4.605 4.320 -0.000 0.000 0.265 22 K C 0.795 177.380 176.600 -0.025 0.000 1.000 22 K CA 0.968 57.234 56.287 -0.035 0.000 0.943 22 K CB 0.527 33.016 32.500 -0.019 0.000 0.950 22 K HN 0.849 nan 8.250 nan 0.000 0.485 23 G N 0.501 109.288 108.800 -0.022 0.000 2.358 23 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 23 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 23 G C 0.733 175.620 174.900 -0.021 0.000 1.073 23 G CA 0.273 45.363 45.100 -0.016 0.000 0.635 23 G HN 1.191 nan 8.290 nan 0.000 0.509 24 G N -0.728 108.052 108.800 -0.033 0.000 2.273 24 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.162 24 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.162 24 G C 0.288 175.161 174.900 -0.044 0.000 1.006 24 G CA 0.709 45.787 45.100 -0.036 0.000 0.704 24 G HN 0.859 nan 8.290 nan 0.000 0.487 25 R N 0.480 120.954 120.500 -0.043 0.000 2.549 25 R HA 0.716 5.056 4.340 -0.000 0.000 0.267 25 R C -0.430 175.835 176.300 -0.058 0.000 1.045 25 R CA -0.312 55.754 56.100 -0.057 0.000 1.115 25 R CB 0.939 31.206 30.300 -0.054 0.000 1.121 25 R HN 0.375 nan 8.270 nan 0.000 0.543 26 E N 0.636 120.782 120.200 -0.090 0.000 2.356 26 E HA 0.327 4.677 4.350 -0.000 0.000 0.275 26 E C -1.448 175.090 176.600 -0.104 0.000 0.904 26 E CA -0.559 55.812 56.400 -0.049 0.000 0.757 26 E CB 2.052 31.726 29.700 -0.044 0.000 1.232 26 E HN 0.238 nan 8.360 nan 0.000 0.442 27 F N 1.108 121.039 119.950 -0.032 0.000 2.480 27 F HA 0.486 5.013 4.527 -0.000 0.000 0.329 27 F C 0.274 176.074 175.800 0.001 0.000 1.091 27 F CA -0.572 57.420 58.000 -0.013 0.000 0.972 27 F CB 1.599 40.592 39.000 -0.012 0.000 1.150 27 F HN 0.078 nan 8.300 nan 0.000 0.467 28 R N 1.780 122.389 120.500 0.180 0.000 2.534 28 R HA 0.795 5.135 4.340 -0.000 0.000 0.301 28 R C -0.366 176.016 176.300 0.138 0.000 0.961 28 R CA -0.888 55.286 56.100 0.123 0.000 0.871 28 R CB 1.972 32.307 30.300 0.059 0.000 1.170 28 R HN 0.902 nan 8.270 nan 0.000 0.446 29 G N 0.386 109.251 108.800 0.109 0.000 2.325 29 G HA2 0.071 4.030 3.960 -0.000 0.000 0.295 29 G HA3 0.071 4.030 3.960 -0.000 0.000 0.295 29 G C -1.359 173.580 174.900 0.065 0.000 1.274 29 G CA -0.631 44.524 45.100 0.090 0.000 0.857 29 G HN 0.321 nan 8.290 nan 0.000 0.499 30 T N 1.182 115.768 114.554 0.053 0.000 2.743 30 T HA 0.394 4.744 4.350 -0.000 0.000 0.293 30 T C 0.117 174.842 174.700 0.041 0.000 0.945 30 T CA -0.161 61.965 62.100 0.043 0.000 1.030 30 T CB 1.135 70.025 68.868 0.036 0.000 0.912 30 T HN 0.625 nan 8.240 nan 0.000 0.483 31 L N 4.250 125.499 121.223 0.043 0.000 2.536 31 L HA 0.225 4.565 4.340 -0.000 0.000 0.282 31 L C 0.749 177.658 176.870 0.065 0.000 1.174 31 L CA 0.222 55.092 54.840 0.051 0.000 0.989 31 L CB -0.312 41.774 42.059 0.044 0.000 1.311 31 L HN 0.570 nan 8.230 nan 0.000 0.455 32 D N 2.676 123.111 120.400 0.057 0.000 2.328 32 D HA 0.373 5.013 4.640 -0.000 0.000 0.221 32 D C 0.466 176.804 176.300 0.063 0.000 1.072 32 D CA 0.892 54.923 54.000 0.052 0.000 0.850 32 D CB 0.300 41.117 40.800 0.029 0.000 0.922 32 D HN 0.700 nan 8.370 nan 0.000 0.516 33 G N -0.907 107.964 108.800 0.118 0.000 2.328 33 G HA2 0.401 4.361 3.960 -0.000 0.000 0.299 33 G HA3 0.401 4.361 3.960 -0.000 0.000 0.299 33 G C -1.655 173.387 174.900 0.236 0.000 1.435 33 G CA -0.464 44.706 45.100 0.117 0.000 0.865 33 G HN 0.181 nan 8.290 nan 0.000 0.601 34 Y N -1.497 118.798 120.300 -0.009 0.000 2.925 34 Y HA 0.787 5.337 4.550 -0.000 0.000 0.349 34 Y C -0.912 174.983 175.900 -0.009 0.000 1.342 34 Y CA -0.427 57.668 58.100 -0.008 0.000 1.093 34 Y CB 0.735 39.193 38.460 -0.004 0.000 1.571 34 Y HN 1.051 nan 8.280 nan 0.000 0.438 35 D N -0.466 119.990 120.400 0.093 0.000 3.057 35 D HA 0.258 4.898 4.640 -0.000 0.000 0.328 35 D C 0.079 176.425 176.300 0.076 0.000 1.317 35 D CA -0.280 53.702 54.000 -0.031 0.000 0.973 35 D CB 0.730 41.502 40.800 -0.047 0.000 1.424 35 D HN 0.684 nan 8.370 nan 0.000 0.569 36 I N -0.466 120.068 120.570 -0.060 0.000 2.353 36 I HA -0.071 4.099 4.170 -0.000 0.000 0.248 36 I C 0.986 177.052 176.117 -0.084 0.000 1.119 36 I CA 1.464 62.700 61.300 -0.106 0.000 1.417 36 I CB -0.445 37.405 38.000 -0.249 0.000 1.078 36 I HN 0.353 nan 8.210 nan 0.000 0.421 37 H N 0.872 119.967 119.070 0.042 0.000 2.566 37 H HA 0.176 4.732 4.556 0.000 0.000 0.280 37 H C 1.199 176.551 175.328 0.040 0.000 1.042 37 H CA 0.460 56.527 56.048 0.032 0.000 1.168 37 H CB -0.619 29.154 29.762 0.017 0.000 1.340 37 H HN 0.388 nan 8.280 nan 0.000 0.597 38 M N 0.621 120.311 119.600 0.150 0.000 2.503 38 M HA -0.260 4.220 4.480 -0.000 0.000 0.199 38 M C -0.709 175.657 176.300 0.109 0.000 0.466 38 M CA 0.198 55.573 55.300 0.125 0.000 0.510 38 M CB -0.616 32.032 32.600 0.081 0.000 1.858 38 M HN 0.229 nan 8.290 nan 0.000 0.799 39 N N 0.633 119.405 118.700 0.121 0.000 2.317 39 N HA 0.710 5.449 4.740 -0.000 0.000 0.245 39 N C -0.294 175.266 175.510 0.083 0.000 1.294 39 N CA 0.277 53.372 53.050 0.075 0.000 0.924 39 N CB 0.563 39.090 38.487 0.065 0.000 1.186 39 N HN 0.459 nan 8.380 nan 0.000 0.495 40 L N -0.559 120.684 121.223 0.033 0.000 2.540 40 L HA 0.551 4.891 4.340 -0.000 0.000 0.256 40 L C -1.068 175.795 176.870 -0.011 0.000 1.001 40 L CA -0.985 53.878 54.840 0.037 0.000 0.843 40 L CB 2.176 44.236 42.059 0.002 0.000 1.436 40 L HN 0.048 nan 8.230 nan 0.000 0.410 41 V N 2.448 122.365 119.914 0.005 0.000 2.638 41 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 41 V C -0.596 175.489 176.094 -0.016 0.000 1.052 41 V CA -0.384 61.904 62.300 -0.021 0.000 0.885 41 V CB 2.261 34.082 31.823 -0.004 0.000 0.999 41 V HN 0.457 nan 8.190 nan 0.000 0.424 42 L N 5.166 126.365 121.223 -0.041 0.000 2.381 42 L HA 0.660 5.000 4.340 -0.000 0.000 0.268 42 L C -0.910 175.966 176.870 0.009 0.000 0.997 42 L CA -0.618 54.216 54.840 -0.010 0.000 0.818 42 L CB 2.265 44.313 42.059 -0.019 0.000 1.310 42 L HN 0.381 nan 8.230 nan 0.000 0.416 43 L N 1.004 122.244 121.223 0.029 0.000 2.331 43 L HA 0.412 4.752 4.340 -0.000 0.000 0.275 43 L C -0.590 176.309 176.870 0.047 0.000 1.022 43 L CA -0.800 54.059 54.840 0.032 0.000 0.812 43 L CB 1.537 43.612 42.059 0.026 0.000 1.257 43 L HN 0.616 nan 8.230 nan 0.000 0.435 44 D N 1.420 121.848 120.400 0.047 0.000 2.980 44 D HA -0.079 4.561 4.640 -0.000 0.000 0.218 44 D C -0.331 176.010 176.300 0.068 0.000 1.225 44 D CA 1.002 55.032 54.000 0.050 0.000 0.804 44 D CB -0.398 40.425 40.800 0.037 0.000 0.906 44 D HN 0.685 nan 8.370 nan 0.000 0.396 45 A N 1.512 124.392 122.820 0.101 0.000 2.346 45 A HA 0.790 5.110 4.320 -0.000 0.000 0.313 45 A C -0.137 177.522 177.584 0.126 0.000 1.140 45 A CA -0.778 51.348 52.037 0.149 0.000 0.826 45 A CB 1.606 20.761 19.000 0.258 0.000 1.332 45 A HN 0.202 nan 8.150 nan 0.000 0.457 46 E N 0.157 120.405 120.200 0.080 0.000 2.266 46 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 46 E C -1.289 175.141 176.600 -0.282 0.000 0.879 46 E CA -0.601 55.767 56.400 -0.052 0.000 0.762 46 E CB 2.457 32.131 29.700 -0.045 0.000 1.199 46 E HN 0.663 nan 8.360 nan 0.000 0.422 47 E N 3.107 123.053 120.200 -0.424 0.000 2.130 47 E HA 0.268 4.618 4.350 -0.000 0.000 0.284 47 E C -0.967 175.421 176.600 -0.354 0.000 1.018 47 E CA -0.310 55.667 56.400 -0.705 0.000 0.817 47 E CB 0.652 29.977 29.700 -0.625 0.000 1.078 47 E HN 0.392 nan 8.360 nan 0.000 0.396 48 I N 4.387 124.775 120.570 -0.303 0.000 2.354 48 I HA 0.195 4.365 4.170 -0.000 0.000 0.292 48 I C -0.309 175.732 176.117 -0.126 0.000 0.989 48 I CA -0.467 60.736 61.300 -0.161 0.000 1.188 48 I CB 1.680 39.618 38.000 -0.104 0.000 1.342 48 I HN 0.499 nan 8.210 nan 0.000 0.457 49 Q N 6.947 126.692 119.800 -0.092 0.000 2.337 49 Q HA 0.335 4.675 4.340 -0.000 0.000 0.264 49 Q C -0.849 175.124 176.000 -0.044 0.000 1.007 49 Q CA -0.480 55.283 55.803 -0.067 0.000 0.727 49 Q CB 0.821 29.519 28.738 -0.066 0.000 1.256 49 Q HN 0.728 nan 8.270 nan 0.000 0.467 50 N N 3.528 122.209 118.700 -0.033 0.000 2.726 50 N HA -0.282 4.458 4.740 -0.000 0.000 0.253 50 N C 0.575 176.073 175.510 -0.020 0.000 1.059 50 N CA 0.482 53.519 53.050 -0.021 0.000 0.701 50 N CB -0.971 37.505 38.487 -0.019 0.000 0.899 50 N HN 1.096 nan 8.380 nan 0.000 0.548 51 G N -0.397 108.391 108.800 -0.020 0.000 3.078 51 G HA2 -0.433 3.526 3.960 -0.000 0.000 0.227 51 G HA3 -0.433 3.526 3.960 -0.000 0.000 0.227 51 G C 0.247 175.132 174.900 -0.025 0.000 1.306 51 G CA 0.979 46.068 45.100 -0.017 0.000 0.841 51 G HN 0.757 nan 8.290 nan 0.000 0.530 52 E N 0.738 120.921 120.200 -0.028 0.000 2.605 52 E HA 0.487 4.837 4.350 -0.000 0.000 0.255 52 E C 0.372 176.944 176.600 -0.048 0.000 1.369 52 E CA -0.293 56.088 56.400 -0.032 0.000 1.017 52 E CB 0.833 30.516 29.700 -0.028 0.000 1.086 52 E HN 1.158 nan 8.360 nan 0.000 0.605 53 V N -1.258 118.627 119.914 -0.048 0.000 2.417 53 V HA 0.204 4.324 4.120 -0.000 0.000 0.291 53 V C 0.567 176.622 176.094 -0.066 0.000 1.024 53 V CA -0.884 61.378 62.300 -0.064 0.000 0.861 53 V CB 1.329 33.121 31.823 -0.051 0.000 0.985 53 V HN 0.653 nan 8.190 nan 0.000 0.436 54 V N 4.287 124.146 119.914 -0.092 0.000 2.407 54 V HA 0.144 4.264 4.120 -0.000 0.000 0.245 54 V C 1.063 177.118 176.094 -0.066 0.000 1.041 54 V CA 2.137 64.389 62.300 -0.081 0.000 1.040 54 V CB -0.917 30.842 31.823 -0.107 0.000 0.671 54 V HN 1.175 nan 8.190 nan 0.000 0.455 55 R N -1.234 119.218 120.500 -0.080 0.000 2.979 55 R HA 0.409 4.749 4.340 -0.000 0.000 0.286 55 R C -1.709 174.566 176.300 -0.041 0.000 0.972 55 R CA -0.945 55.127 56.100 -0.047 0.000 0.828 55 R CB 0.949 31.233 30.300 -0.026 0.000 1.368 55 R HN -0.021 nan 8.270 nan 0.000 0.511 56 K N 0.522 120.919 120.400 -0.006 0.000 2.328 56 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 56 K C -1.071 175.556 176.600 0.045 0.000 0.955 56 K CA -0.889 55.408 56.287 0.018 0.000 0.817 56 K CB 2.725 35.234 32.500 0.014 0.000 1.208 56 K HN 0.509 nan 8.250 nan 0.000 0.432 57 V N -2.197 117.759 119.914 0.071 0.000 3.048 57 V HA 0.477 4.597 4.120 -0.000 0.000 0.303 57 V C 0.646 176.780 176.094 0.066 0.000 1.214 57 V CA -0.787 61.558 62.300 0.075 0.000 0.984 57 V CB 1.414 33.305 31.823 0.113 0.000 1.054 57 V HN 0.856 nan 8.190 nan 0.000 0.430 58 G N 1.810 110.638 108.800 0.046 0.000 2.422 58 G HA2 0.302 4.262 3.960 -0.000 0.000 0.218 58 G HA3 0.302 4.262 3.960 -0.000 0.000 0.218 58 G C 0.527 175.450 174.900 0.037 0.000 1.146 58 G CA 1.179 46.301 45.100 0.036 0.000 0.769 58 G HN 1.821 nan 8.290 nan 0.000 0.547 59 S N -2.213 113.509 115.700 0.037 0.000 2.595 59 S HA 0.551 5.021 4.470 -0.000 0.000 0.270 59 S C -1.261 173.340 174.600 0.002 0.000 1.145 59 S CA -0.325 57.887 58.200 0.020 0.000 0.825 59 S CB 1.883 65.087 63.200 0.007 0.000 1.107 59 S HN 1.145 nan 8.310 nan 0.000 0.461 60 V N -1.679 118.205 119.914 -0.050 0.000 2.932 60 V HA 0.870 4.989 4.120 -0.000 0.000 0.307 60 V C -0.993 175.016 176.094 -0.142 0.000 1.147 60 V CA -0.878 61.352 62.300 -0.115 0.000 0.951 60 V CB 1.345 33.012 31.823 -0.261 0.000 1.031 60 V HN 0.946 nan 8.190 nan 0.000 0.426 61 V N 4.917 124.761 119.914 -0.116 0.000 2.350 61 V HA 0.514 4.634 4.120 -0.000 0.000 0.276 61 V C -0.016 176.002 176.094 -0.128 0.000 1.028 61 V CA -0.258 61.985 62.300 -0.095 0.000 0.860 61 V CB 1.268 33.060 31.823 -0.052 0.000 0.990 61 V HN 0.766 nan 8.190 nan 0.000 0.453 62 I N 5.449 125.935 120.570 -0.141 0.000 2.339 62 I HA 0.433 4.603 4.170 -0.000 0.000 0.290 62 I C 0.571 176.648 176.117 -0.067 0.000 0.994 62 I CA -0.687 60.527 61.300 -0.144 0.000 1.191 62 I CB 1.135 39.014 38.000 -0.202 0.000 1.343 62 I HN 0.447 nan 8.210 nan 0.000 0.458 63 R N 3.868 124.338 120.500 -0.049 0.000 2.522 63 R HA 0.039 4.379 4.340 -0.000 0.000 0.284 63 R C 1.253 177.545 176.300 -0.013 0.000 1.032 63 R CA 0.231 56.316 56.100 -0.025 0.000 1.049 63 R CB 0.871 31.155 30.300 -0.026 0.000 0.956 63 R HN 0.921 nan 8.270 nan 0.000 0.422 64 G N 2.246 111.053 108.800 0.011 0.000 2.442 64 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 64 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 64 G C 1.048 175.957 174.900 0.015 0.000 1.141 64 G CA 0.597 45.714 45.100 0.028 0.000 0.763 64 G HN 0.598 nan 8.290 nan 0.000 0.554 65 D N -0.070 120.331 120.400 0.002 0.000 2.311 65 D HA -0.055 4.585 4.640 -0.000 0.000 0.212 65 D C 2.142 178.438 176.300 -0.006 0.000 0.972 65 D CA 1.062 55.059 54.000 -0.005 0.000 0.887 65 D CB -0.145 40.644 40.800 -0.019 0.000 0.915 65 D HN 0.259 nan 8.370 nan 0.000 0.497 66 T N -0.827 113.721 114.554 -0.010 0.000 3.060 66 T HA 0.137 4.486 4.350 -0.000 0.000 0.249 66 T C 0.610 175.298 174.700 -0.020 0.000 1.079 66 T CA -0.208 61.884 62.100 -0.013 0.000 1.013 66 T CB 0.797 69.658 68.868 -0.012 0.000 0.975 66 T HN -0.145 nan 8.240 nan 0.000 0.518 67 V N 1.690 121.593 119.914 -0.019 0.000 2.686 67 V HA 0.224 4.344 4.120 -0.000 0.000 0.295 67 V C 1.138 177.212 176.094 -0.034 0.000 1.057 67 V CA -0.096 62.185 62.300 -0.032 0.000 1.012 67 V CB 1.771 33.585 31.823 -0.015 0.000 1.006 67 V HN 0.070 nan 8.190 nan 0.000 0.477 68 V N 3.029 122.892 119.914 -0.085 0.000 2.721 68 V HA 0.319 4.439 4.120 -0.000 0.000 0.236 68 V C 0.083 176.208 176.094 0.051 0.000 1.116 68 V CA 0.751 63.017 62.300 -0.057 0.000 1.148 68 V CB 0.254 31.984 31.823 -0.155 0.000 0.886 68 V HN 0.811 nan 8.190 nan 0.000 0.490 69 F N -1.435 118.522 119.950 0.011 0.000 2.668 69 F HA 0.853 5.380 4.527 0.000 0.000 0.309 69 F C -1.458 174.345 175.800 0.004 0.000 1.117 69 F CA -1.877 56.125 58.000 0.003 0.000 0.951 69 F CB 1.307 40.308 39.000 0.002 0.000 1.323 69 F HN -0.246 nan 8.300 nan 0.000 0.451 70 V N 2.063 122.228 119.914 0.417 0.000 2.483 70 V HA 0.694 4.814 4.120 -0.000 0.000 0.297 70 V C -0.648 175.575 176.094 0.214 0.000 1.027 70 V CA -0.445 62.014 62.300 0.266 0.000 0.855 70 V CB 1.107 32.986 31.823 0.093 0.000 0.995 70 V HN 1.001 nan 8.190 nan 0.000 0.424 71 S N 5.016 120.846 115.700 0.216 0.000 2.542 71 S HA 0.689 5.158 4.470 -0.000 0.000 0.293 71 S C -2.069 172.565 174.600 0.057 0.000 1.089 71 S CA -1.374 56.868 58.200 0.070 0.000 0.961 71 S CB 2.468 65.660 63.200 -0.014 0.000 1.062 71 S HN 0.496 nan 8.310 nan 0.000 0.483 72 P HA 0.260 nan 4.420 nan 0.000 0.209 72 P C -0.378 176.933 177.300 0.018 0.000 1.203 72 P CA 1.196 64.305 63.100 0.015 0.000 0.916 72 P CB -0.168 31.531 31.700 -0.002 0.000 0.763 73 A N -1.089 121.733 122.820 0.003 0.000 1.574 73 A HA -0.053 4.267 4.320 -0.000 0.000 0.304 73 A C -1.778 175.812 177.584 0.010 0.000 0.927 73 A CA -0.234 51.806 52.037 0.004 0.000 0.514 73 A CB -2.873 16.137 19.000 0.016 0.000 1.812 73 A HN 0.306 nan 8.150 nan 0.000 0.245 74 P HA 0.000 nan 4.420 nan 0.000 0.216 74 P CA 0.000 63.104 63.100 0.006 0.000 0.800 74 P CB 0.000 31.704 31.700 0.006 0.000 0.726