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 3g5g_1_L DATA FIRST_RESID 2 DATA SEQUENCE ESFLLSKVSF VIKKIRLEKG MTQEDLAYKS NLDRTYISGI ERNSRNLTIK DATA SEQUENCE SLELIMKGLE VSDVVFFEML IKEILK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.000 2 E C 0.000 176.640 176.600 0.066 0.000 0.000 2 E CA 0.000 56.427 56.400 0.044 0.000 0.000 2 E CB 0.000 29.724 29.700 0.040 0.000 0.000 3 S N 2.397 118.136 115.700 0.065 0.000 2.505 3 S HA 0.226 4.696 4.470 0.000 0.000 0.276 3 S C 0.597 175.265 174.600 0.113 0.000 1.274 3 S CA -0.498 57.758 58.200 0.093 0.000 1.053 3 S CB 0.037 63.282 63.200 0.075 0.000 0.919 3 S HN 0.469 nan 8.310 nan 0.000 0.490 4 F N 5.620 125.578 119.950 0.013 0.000 2.084 4 F HA -0.006 4.521 4.527 0.000 0.000 0.296 4 F C 1.618 177.428 175.800 0.016 0.000 1.111 4 F CA 1.462 59.466 58.000 0.006 0.000 1.224 4 F CB -0.356 38.644 39.000 0.000 0.000 0.991 4 F HN 0.647 nan 8.300 nan 0.000 0.471 5 L N 0.563 121.927 121.223 0.235 0.000 2.017 5 L HA -0.195 4.145 4.340 0.000 0.000 0.208 5 L C 2.298 179.182 176.870 0.023 0.000 1.073 5 L CA 1.631 56.548 54.840 0.128 0.000 0.745 5 L CB -1.133 41.041 42.059 0.191 0.000 0.894 5 L HN 0.349 nan 8.230 nan 0.000 0.432 6 L N -0.738 120.510 121.223 0.042 0.000 2.021 6 L HA -0.323 4.017 4.340 0.000 0.000 0.215 6 L C 2.662 179.526 176.870 -0.009 0.000 1.074 6 L CA 2.275 57.133 54.840 0.028 0.000 0.760 6 L CB -0.495 41.583 42.059 0.032 0.000 0.889 6 L HN 0.676 nan 8.230 nan 0.000 0.433 7 S N -1.346 114.313 115.700 -0.069 0.000 2.406 7 S HA -0.128 4.342 4.470 0.000 0.000 0.228 7 S C 1.910 176.452 174.600 -0.096 0.000 1.020 7 S CA 0.347 58.499 58.200 -0.080 0.000 0.965 7 S CB -0.126 63.004 63.200 -0.117 0.000 0.798 7 S HN 0.315 nan 8.310 nan 0.000 0.488 8 K N 1.482 121.754 120.400 -0.213 0.000 2.026 8 K HA 0.101 4.421 4.320 0.000 0.000 0.208 8 K C 2.271 178.876 176.600 0.009 0.000 1.048 8 K CA 1.154 57.337 56.287 -0.174 0.000 0.929 8 K CB -1.338 30.999 32.500 -0.272 0.000 0.713 8 K HN 0.359 nan 8.250 nan 0.000 0.439 9 V N 2.131 122.075 119.914 0.050 0.000 2.287 9 V HA -0.253 3.867 4.120 0.000 0.000 0.248 9 V C 2.581 178.762 176.094 0.146 0.000 1.053 9 V CA 2.366 64.757 62.300 0.152 0.000 1.027 9 V CB -0.704 31.228 31.823 0.181 0.000 0.646 9 V HN 0.472 nan 8.190 nan 0.000 0.447 10 S N -0.879 114.873 115.700 0.088 0.000 2.461 10 S HA -0.133 4.337 4.470 0.000 0.000 0.228 10 S C 1.903 176.538 174.600 0.058 0.000 1.005 10 S CA 1.048 59.282 58.200 0.057 0.000 0.942 10 S CB -0.627 62.581 63.200 0.014 0.000 0.776 10 S HN 0.536 nan 8.310 nan 0.000 0.514 11 F N 2.297 122.208 119.950 -0.064 0.000 2.146 11 F HA 0.037 4.564 4.527 0.000 0.000 0.298 11 F C 2.131 177.874 175.800 -0.095 0.000 1.096 11 F CA 1.247 59.199 58.000 -0.080 0.000 1.275 11 F CB -0.273 38.665 39.000 -0.103 0.000 1.008 11 F HN 0.085 nan 8.300 nan 0.000 0.480 12 V N 0.538 120.475 119.914 0.038 0.000 2.427 12 V HA -0.279 3.841 4.120 0.000 0.000 0.248 12 V C 2.340 178.346 176.094 -0.146 0.000 1.051 12 V CA 1.852 64.055 62.300 -0.163 0.000 1.048 12 V CB -0.514 31.048 31.823 -0.435 0.000 0.666 12 V HN 0.349 nan 8.190 nan 0.000 0.456 13 I N -0.255 120.324 120.570 0.015 0.000 2.226 13 I HA -0.263 3.907 4.170 0.000 0.000 0.245 13 I C 2.596 178.684 176.117 -0.048 0.000 1.100 13 I CA 1.717 63.062 61.300 0.075 0.000 1.374 13 I CB -0.343 37.704 38.000 0.079 0.000 1.057 13 I HN 0.236 nan 8.210 nan 0.000 0.413 14 K N 1.203 121.526 120.400 -0.129 0.000 2.057 14 K HA -0.236 4.084 4.320 0.000 0.000 0.206 14 K C 2.233 178.699 176.600 -0.223 0.000 1.050 14 K CA 1.422 57.603 56.287 -0.176 0.000 0.935 14 K CB -0.023 32.342 32.500 -0.225 0.000 0.715 14 K HN 0.117 nan 8.250 nan 0.000 0.439 15 K N 0.807 121.007 120.400 -0.333 0.000 2.032 15 K HA -0.147 4.174 4.320 0.000 0.000 0.209 15 K C 2.026 178.529 176.600 -0.163 0.000 1.048 15 K CA 1.661 57.766 56.287 -0.302 0.000 0.927 15 K CB -0.112 32.171 32.500 -0.362 0.000 0.712 15 K HN 0.137 nan 8.250 nan 0.000 0.441 16 I N 0.338 120.835 120.570 -0.121 0.000 2.353 16 I HA -0.201 3.969 4.170 0.000 0.000 0.248 16 I C 2.684 178.774 176.117 -0.044 0.000 1.119 16 I CA 0.760 62.023 61.300 -0.061 0.000 1.417 16 I CB -0.231 37.762 38.000 -0.013 0.000 1.078 16 I HN 0.214 nan 8.210 nan 0.000 0.421 17 R N 1.429 121.899 120.500 -0.049 0.000 2.091 17 R HA -0.172 4.168 4.340 0.000 0.000 0.238 17 R C 2.274 178.548 176.300 -0.044 0.000 1.136 17 R CA 1.578 57.656 56.100 -0.037 0.000 0.959 17 R CB -0.193 30.082 30.300 -0.041 0.000 0.856 17 R HN 0.315 nan 8.270 nan 0.000 0.437 18 L N 0.188 121.371 121.223 -0.067 0.000 2.056 18 L HA -0.112 4.229 4.340 0.000 0.000 0.207 18 L C 2.383 179.224 176.870 -0.048 0.000 1.078 18 L CA 1.405 56.208 54.840 -0.061 0.000 0.749 18 L CB -0.505 41.505 42.059 -0.082 0.000 0.901 18 L HN 0.291 nan 8.230 nan 0.000 0.433 19 E N 0.271 120.439 120.200 -0.053 0.000 2.097 19 E HA -0.221 4.129 4.350 0.000 0.000 0.196 19 E C 1.874 178.459 176.600 -0.024 0.000 1.000 19 E CA 1.098 57.475 56.400 -0.038 0.000 0.804 19 E CB 0.078 29.753 29.700 -0.041 0.000 0.740 19 E HN 0.248 nan 8.360 nan 0.000 0.454 20 K N -0.554 119.833 120.400 -0.021 0.000 2.504 20 K HA -0.002 4.318 4.320 0.000 0.000 0.195 20 K C 1.040 177.635 176.600 -0.009 0.000 1.036 20 K CA 0.796 57.077 56.287 -0.010 0.000 0.984 20 K CB 0.172 32.670 32.500 -0.003 0.000 0.788 20 K HN 0.311 nan 8.250 nan 0.000 0.488 21 G N 1.951 110.742 108.800 -0.016 0.000 2.221 21 G HA2 -0.291 3.670 3.960 0.000 0.000 0.265 21 G HA3 -0.291 3.670 3.960 0.000 0.000 0.265 21 G C -0.065 174.830 174.900 -0.010 0.000 1.041 21 G CA 0.394 45.486 45.100 -0.014 0.000 0.807 21 G HN 0.257 nan 8.290 nan 0.000 0.502 22 M N 1.181 120.776 119.600 -0.009 0.000 2.336 22 M HA 0.474 4.955 4.480 0.000 0.000 0.342 22 M C 1.097 177.394 176.300 -0.006 0.000 1.128 22 M CA -0.297 55.003 55.300 -0.000 0.000 1.016 22 M CB 1.707 34.313 32.600 0.010 0.000 1.665 22 M HN 0.377 nan 8.290 nan 0.000 0.445 23 T N -1.010 113.543 114.554 -0.001 0.000 2.732 23 T HA 0.173 4.523 4.350 0.000 0.000 0.287 23 T C 0.784 175.487 174.700 0.005 0.000 0.993 23 T CA -0.353 61.745 62.100 -0.003 0.000 0.966 23 T CB 0.759 69.626 68.868 -0.003 0.000 1.047 23 T HN 0.748 nan 8.240 nan 0.000 0.527 24 Q N -0.069 119.733 119.800 0.003 0.000 2.123 24 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 24 Q C 2.308 178.325 176.000 0.029 0.000 0.966 24 Q CA 1.493 57.301 55.803 0.008 0.000 0.845 24 Q CB -0.178 28.560 28.738 0.001 0.000 0.907 24 Q HN 0.751 nan 8.270 nan 0.000 0.439 25 E N 1.125 121.344 120.200 0.031 0.000 2.085 25 E HA -0.199 4.151 4.350 0.000 0.000 0.194 25 E C 1.593 178.242 176.600 0.083 0.000 0.994 25 E CA 1.416 57.845 56.400 0.049 0.000 0.801 25 E CB -0.153 29.563 29.700 0.027 0.000 0.743 25 E HN 0.286 nan 8.360 nan 0.000 0.453 26 D N 0.026 120.464 120.400 0.063 0.000 2.106 26 D HA -0.166 4.474 4.640 0.000 0.000 0.191 26 D C 1.921 178.298 176.300 0.128 0.000 0.997 26 D CA 0.808 54.866 54.000 0.096 0.000 0.834 26 D CB -0.359 40.472 40.800 0.052 0.000 0.956 26 D HN 0.078 nan 8.370 nan 0.000 0.448 27 L N 0.910 122.176 121.223 0.072 0.000 2.046 27 L HA -0.053 4.287 4.340 0.000 0.000 0.208 27 L C 2.173 179.076 176.870 0.054 0.000 1.077 27 L CA 1.745 56.615 54.840 0.049 0.000 0.747 27 L CB -0.981 41.090 42.059 0.020 0.000 0.896 27 L HN -0.013 nan 8.230 nan 0.000 0.432 28 A N -1.116 121.747 122.820 0.071 0.000 1.892 28 A HA -0.345 3.975 4.320 0.000 0.000 0.218 28 A C 2.366 179.997 177.584 0.078 0.000 1.188 28 A CA 2.155 54.238 52.037 0.077 0.000 0.631 28 A CB -1.383 17.670 19.000 0.088 0.000 0.822 28 A HN 0.667 nan 8.150 nan 0.000 0.447 29 Y N 0.393 120.699 120.300 0.010 0.000 2.181 29 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 29 Y C 2.089 177.992 175.900 0.004 0.000 1.146 29 Y CA 2.230 60.334 58.100 0.006 0.000 1.164 29 Y CB 0.012 38.474 38.460 0.003 0.000 0.982 29 Y HN 0.114 nan 8.280 nan 0.000 0.515 30 K N -0.096 120.219 120.400 -0.142 0.000 2.288 30 K HA 0.008 4.328 4.320 0.000 0.000 0.201 30 K C 1.899 178.389 176.600 -0.183 0.000 1.048 30 K CA 1.147 57.305 56.287 -0.215 0.000 0.956 30 K CB -0.075 32.419 32.500 -0.009 0.000 0.746 30 K HN 0.308 nan 8.250 nan 0.000 0.461 31 S N 0.693 116.323 115.700 -0.116 0.000 2.503 31 S HA 0.051 4.521 4.470 0.000 0.000 0.215 31 S C 0.291 174.842 174.600 -0.082 0.000 1.003 31 S CA -0.241 57.913 58.200 -0.075 0.000 0.910 31 S CB 0.069 63.258 63.200 -0.019 0.000 0.790 31 S HN 0.282 nan 8.310 nan 0.000 0.514 32 N N 0.881 119.511 118.700 -0.117 0.000 2.776 32 N HA -0.126 4.614 4.740 0.000 0.000 0.250 32 N C -0.784 174.707 175.510 -0.031 0.000 1.112 32 N CA 0.498 53.497 53.050 -0.085 0.000 0.733 32 N CB -1.438 36.998 38.487 -0.085 0.000 1.097 32 N HN 0.390 nan 8.380 nan 0.000 0.558 33 L N -0.135 121.092 121.223 0.007 0.000 2.313 33 L HA 0.410 4.750 4.340 0.000 0.000 0.268 33 L C 0.824 177.736 176.870 0.069 0.000 1.010 33 L CA -0.757 54.118 54.840 0.057 0.000 0.814 33 L CB 1.175 43.330 42.059 0.160 0.000 1.304 33 L HN -0.079 nan 8.230 nan 0.000 0.441 34 D N 0.388 120.837 120.400 0.082 0.000 2.382 34 D HA 0.071 4.711 4.640 0.000 0.000 0.245 34 D C 0.941 177.310 176.300 0.116 0.000 1.120 34 D CA -0.106 53.944 54.000 0.083 0.000 0.890 34 D CB 1.305 42.139 40.800 0.057 0.000 1.201 34 D HN 0.438 nan 8.370 nan 0.000 0.433 35 R N 0.908 121.458 120.500 0.083 0.000 2.096 35 R HA -0.185 4.155 4.340 0.000 0.000 0.240 35 R C 2.105 178.448 176.300 0.071 0.000 1.139 35 R CA 1.989 58.130 56.100 0.069 0.000 0.952 35 R CB -1.083 29.248 30.300 0.052 0.000 0.854 35 R HN 0.541 nan 8.270 nan 0.000 0.436 36 T N -1.178 113.424 114.554 0.079 0.000 2.759 36 T HA -0.248 4.102 4.350 0.000 0.000 0.269 36 T C 1.840 176.614 174.700 0.123 0.000 1.042 36 T CA 1.235 63.384 62.100 0.081 0.000 1.140 36 T CB -0.526 68.387 68.868 0.074 0.000 0.864 36 T HN 0.298 nan 8.240 nan 0.000 0.455 37 Y N 1.919 122.222 120.300 0.005 0.000 2.200 37 Y HA 0.031 4.581 4.550 0.000 0.000 0.290 37 Y C 2.172 178.075 175.900 0.004 0.000 1.137 37 Y CA 0.406 58.508 58.100 0.004 0.000 1.163 37 Y CB -0.452 38.009 38.460 0.001 0.000 0.988 37 Y HN 0.097 nan 8.280 nan 0.000 0.518 38 I N -0.694 119.873 120.570 -0.005 0.000 2.142 38 I HA -0.310 3.860 4.170 0.000 0.000 0.240 38 I C 2.746 178.812 176.117 -0.086 0.000 1.078 38 I CA 1.900 63.149 61.300 -0.085 0.000 1.343 38 I CB -1.739 36.257 38.000 -0.008 0.000 1.046 38 I HN 0.273 nan 8.210 nan 0.000 0.405 39 S N 0.871 116.552 115.700 -0.032 0.000 2.374 39 S HA -0.182 4.288 4.470 0.000 0.000 0.227 39 S C 2.165 176.742 174.600 -0.038 0.000 1.037 39 S CA 1.897 60.081 58.200 -0.025 0.000 1.024 39 S CB -0.710 62.491 63.200 0.001 0.000 0.861 39 S HN 0.553 nan 8.310 nan 0.000 0.456 40 G N 0.971 109.746 108.800 -0.042 0.000 2.402 40 G HA2 -0.082 3.878 3.960 0.000 0.000 0.216 40 G HA3 -0.082 3.878 3.960 0.000 0.000 0.216 40 G C 1.424 176.266 174.900 -0.096 0.000 1.162 40 G CA 0.853 45.927 45.100 -0.044 0.000 0.777 40 G HN 0.581 nan 8.290 nan 0.000 0.539 41 I N 0.496 120.950 120.570 -0.193 0.000 2.286 41 I HA -0.139 4.031 4.170 0.000 0.000 0.248 41 I C 2.686 178.743 176.117 -0.099 0.000 1.115 41 I CA 1.259 62.439 61.300 -0.201 0.000 1.392 41 I CB -0.068 37.740 38.000 -0.319 0.000 1.065 41 I HN 0.251 nan 8.210 nan 0.000 0.418 42 E N -0.461 119.690 120.200 -0.081 0.000 2.250 42 E HA -0.062 4.288 4.350 0.000 0.000 0.192 42 E C 2.114 178.698 176.600 -0.027 0.000 0.986 42 E CA 0.293 56.664 56.400 -0.049 0.000 0.849 42 E CB 0.282 29.950 29.700 -0.054 0.000 0.797 42 E HN 0.284 nan 8.360 nan 0.000 0.482 43 R N 0.928 121.413 120.500 -0.026 0.000 2.215 43 R HA 0.048 4.388 4.340 0.000 0.000 0.190 43 R C 0.046 176.344 176.300 -0.005 0.000 0.968 43 R CA 0.804 56.898 56.100 -0.011 0.000 1.122 43 R CB 0.397 30.690 30.300 -0.010 0.000 1.151 43 R HN 0.134 nan 8.270 nan 0.000 0.582 44 N N -0.377 118.318 118.700 -0.007 0.000 2.610 44 N HA 0.145 4.885 4.740 0.000 0.000 0.309 44 N C -0.700 174.811 175.510 0.001 0.000 1.536 44 N CA -0.150 52.901 53.050 0.001 0.000 0.954 44 N CB 1.382 39.874 38.487 0.008 0.000 1.310 44 N HN -0.146 nan 8.380 nan 0.000 0.502 45 S N -0.151 115.546 115.700 -0.005 0.000 3.473 45 S HA -0.227 4.243 4.470 0.000 0.000 0.339 45 S C 0.242 174.841 174.600 -0.001 0.000 1.148 45 S CA 0.353 58.551 58.200 -0.002 0.000 0.969 45 S CB -0.939 62.267 63.200 0.009 0.000 0.936 45 S HN 0.538 nan 8.310 nan 0.000 0.530 46 R N 1.769 122.259 120.500 -0.016 0.000 2.570 46 R HA 0.154 4.494 4.340 0.000 0.000 0.277 46 R C 0.619 176.911 176.300 -0.014 0.000 1.039 46 R CA -0.189 55.909 56.100 -0.003 0.000 1.065 46 R CB 0.117 30.411 30.300 -0.010 0.000 0.964 46 R HN 0.377 nan 8.270 nan 0.000 0.428 47 N N 1.827 120.553 118.700 0.043 0.000 2.408 47 N HA 0.389 5.129 4.740 0.000 0.000 0.260 47 N C -0.736 174.824 175.510 0.084 0.000 1.242 47 N CA -0.411 52.671 53.050 0.054 0.000 0.959 47 N CB 0.666 39.194 38.487 0.069 0.000 1.201 47 N HN 0.506 nan 8.380 nan 0.000 0.511 48 L N -1.832 119.442 121.223 0.084 0.000 2.591 48 L HA 0.549 4.889 4.340 0.000 0.000 0.257 48 L C -0.469 176.457 176.870 0.094 0.000 0.935 48 L CA -0.795 54.115 54.840 0.117 0.000 0.873 48 L CB 1.546 43.625 42.059 0.033 0.000 1.397 48 L HN 0.620 nan 8.230 nan 0.000 0.414 49 T N -0.261 114.355 114.554 0.104 0.000 2.874 49 T HA 0.413 4.763 4.350 0.000 0.000 0.281 49 T C 1.346 176.077 174.700 0.052 0.000 0.994 49 T CA -0.780 61.361 62.100 0.067 0.000 1.015 49 T CB 0.943 69.843 68.868 0.054 0.000 1.028 49 T HN 0.548 nan 8.240 nan 0.000 0.523 50 I N 0.450 121.046 120.570 0.043 0.000 2.208 50 I HA -0.103 4.067 4.170 0.000 0.000 0.245 50 I C 2.441 178.568 176.117 0.017 0.000 1.097 50 I CA 1.499 62.821 61.300 0.037 0.000 1.363 50 I CB -1.300 36.726 38.000 0.043 0.000 1.051 50 I HN 0.730 nan 8.210 nan 0.000 0.413 51 K N 0.766 121.176 120.400 0.016 0.000 2.063 51 K HA -0.111 4.209 4.320 0.000 0.000 0.208 51 K C 2.312 178.914 176.600 0.004 0.000 1.048 51 K CA 1.570 57.861 56.287 0.005 0.000 0.928 51 K CB -0.201 32.302 32.500 0.005 0.000 0.713 51 K HN 0.142 nan 8.250 nan 0.000 0.442 52 S N 0.598 116.316 115.700 0.029 0.000 2.402 52 S HA -0.029 4.441 4.470 0.000 0.000 0.229 52 S C 1.663 176.264 174.600 0.003 0.000 1.021 52 S CA 0.647 58.882 58.200 0.058 0.000 0.974 52 S CB -0.143 63.157 63.200 0.167 0.000 0.800 52 S HN 0.237 nan 8.310 nan 0.000 0.484 53 L N 1.315 122.517 121.223 -0.035 0.000 2.046 53 L HA -0.131 4.209 4.340 0.000 0.000 0.208 53 L C 2.601 179.360 176.870 -0.185 0.000 1.077 53 L CA 1.669 56.426 54.840 -0.138 0.000 0.747 53 L CB -0.384 41.587 42.059 -0.146 0.000 0.896 53 L HN 0.403 nan 8.230 nan 0.000 0.432 54 E N -0.112 120.022 120.200 -0.111 0.000 2.106 54 E HA -0.229 4.121 4.350 0.000 0.000 0.192 54 E C 2.360 178.907 176.600 -0.090 0.000 0.984 54 E CA 0.826 57.165 56.400 -0.102 0.000 0.806 54 E CB 0.019 29.692 29.700 -0.045 0.000 0.750 54 E HN 0.509 nan 8.360 nan 0.000 0.458 55 L N 0.476 121.662 121.223 -0.062 0.000 2.093 55 L HA -0.161 4.179 4.340 0.000 0.000 0.208 55 L C 2.435 179.267 176.870 -0.063 0.000 1.085 55 L CA 0.806 55.616 54.840 -0.050 0.000 0.755 55 L CB -0.239 41.805 42.059 -0.024 0.000 0.904 55 L HN 0.266 nan 8.230 nan 0.000 0.435 56 I N -0.645 119.878 120.570 -0.079 0.000 2.163 56 I HA -0.334 3.836 4.170 0.000 0.000 0.240 56 I C 2.590 178.641 176.117 -0.110 0.000 1.081 56 I CA 1.433 62.682 61.300 -0.085 0.000 1.353 56 I CB -0.156 37.789 38.000 -0.091 0.000 1.054 56 I HN 0.235 nan 8.210 nan 0.000 0.407 57 M N 0.302 119.786 119.600 -0.193 0.000 2.144 57 M HA -0.275 4.205 4.480 0.000 0.000 0.260 57 M C 2.381 178.627 176.300 -0.089 0.000 1.067 57 M CA 1.763 56.954 55.300 -0.181 0.000 1.095 57 M CB -0.469 31.954 32.600 -0.294 0.000 1.365 57 M HN 0.163 nan 8.290 nan 0.000 0.406 58 K N 0.422 120.774 120.400 -0.080 0.000 2.057 58 K HA -0.120 4.200 4.320 0.000 0.000 0.206 58 K C 1.947 178.522 176.600 -0.041 0.000 1.050 58 K CA 1.702 57.958 56.287 -0.052 0.000 0.935 58 K CB -0.378 32.091 32.500 -0.052 0.000 0.715 58 K HN 0.381 nan 8.250 nan 0.000 0.439 59 G N 1.653 110.426 108.800 -0.046 0.000 2.408 59 G HA2 -0.182 3.778 3.960 0.000 0.000 0.217 59 G HA3 -0.182 3.778 3.960 0.000 0.000 0.217 59 G C 1.550 176.443 174.900 -0.011 0.000 1.150 59 G CA 0.499 45.579 45.100 -0.033 0.000 0.776 59 G HN 0.252 nan 8.290 nan 0.000 0.542 60 L N -0.149 121.066 121.223 -0.013 0.000 2.465 60 L HA 0.090 4.431 4.340 0.000 0.000 0.224 60 L C 0.796 177.669 176.870 0.005 0.000 1.145 60 L CA 0.345 55.186 54.840 0.003 0.000 0.834 60 L CB -0.413 41.655 42.059 0.016 0.000 0.944 60 L HN 0.309 nan 8.230 nan 0.000 0.451 61 E N -0.129 120.069 120.200 -0.003 0.000 2.230 61 E HA -0.204 4.146 4.350 0.000 0.000 0.206 61 E C -0.539 176.066 176.600 0.008 0.000 1.309 61 E CA 0.113 56.513 56.400 0.000 0.000 0.697 61 E CB -1.088 28.616 29.700 0.005 0.000 1.146 61 E HN 0.166 nan 8.360 nan 0.000 0.363 62 V N 1.049 120.969 119.914 0.009 0.000 2.735 62 V HA 0.541 4.661 4.120 0.000 0.000 0.310 62 V C 0.121 176.226 176.094 0.019 0.000 1.061 62 V CA 0.126 62.443 62.300 0.028 0.000 0.913 62 V CB 2.224 34.086 31.823 0.065 0.000 1.005 62 V HN 0.400 nan 8.190 nan 0.000 0.428 63 S N 3.671 119.391 115.700 0.034 0.000 2.617 63 S HA 0.250 4.720 4.470 0.000 0.000 0.269 63 S C 0.753 175.384 174.600 0.052 0.000 1.292 63 S CA -0.206 58.017 58.200 0.038 0.000 1.010 63 S CB 1.090 64.320 63.200 0.049 0.000 0.944 63 S HN 0.772 nan 8.310 nan 0.000 0.536 64 D N 1.248 121.688 120.400 0.066 0.000 2.127 64 D HA -0.141 4.499 4.640 0.000 0.000 0.190 64 D C 2.133 178.590 176.300 0.263 0.000 1.000 64 D CA 1.412 55.495 54.000 0.138 0.000 0.839 64 D CB -0.748 40.200 40.800 0.246 0.000 0.955 64 D HN 0.382 nan 8.370 nan 0.000 0.446 65 V N 1.378 121.430 119.914 0.229 0.000 2.282 65 V HA -0.229 3.891 4.120 0.000 0.000 0.249 65 V C 2.732 178.940 176.094 0.189 0.000 1.057 65 V CA 1.938 64.375 62.300 0.228 0.000 1.032 65 V CB -0.684 31.221 31.823 0.137 0.000 0.645 65 V HN 0.191 nan 8.190 nan 0.000 0.447 66 V N -1.284 118.705 119.914 0.124 0.000 2.548 66 V HA -0.202 3.919 4.120 0.000 0.000 0.249 66 V C 2.145 178.274 176.094 0.060 0.000 1.055 66 V CA 2.026 64.374 62.300 0.080 0.000 1.065 66 V CB -0.696 31.156 31.823 0.048 0.000 0.681 66 V HN 0.459 nan 8.190 nan 0.000 0.462 67 F N 0.929 120.813 119.950 -0.110 0.000 2.075 67 F HA -0.091 4.436 4.527 0.000 0.000 0.297 67 F C 1.941 177.606 175.800 -0.224 0.000 1.113 67 F CA 2.376 60.233 58.000 -0.238 0.000 1.218 67 F CB -0.333 38.407 39.000 -0.434 0.000 0.984 67 F HN 0.236 nan 8.300 nan 0.000 0.472 68 F N 0.868 120.995 119.950 0.294 0.000 2.293 68 F HA -0.099 4.428 4.527 0.000 0.000 0.300 68 F C 2.383 178.210 175.800 0.045 0.000 1.086 68 F CA 1.412 59.520 58.000 0.179 0.000 1.375 68 F CB -1.026 38.081 39.000 0.178 0.000 1.045 68 F HN 0.056 nan 8.300 nan 0.000 0.516 69 E N -0.070 120.240 120.200 0.182 0.000 2.051 69 E HA -0.226 4.124 4.350 0.000 0.000 0.192 69 E C 2.276 178.887 176.600 0.018 0.000 0.991 69 E CA 1.372 57.827 56.400 0.091 0.000 0.799 69 E CB -0.166 29.577 29.700 0.071 0.000 0.748 69 E HN 0.349 nan 8.360 nan 0.000 0.449 70 M N 0.300 119.863 119.600 -0.061 0.000 2.117 70 M HA -0.177 4.303 4.480 0.000 0.000 0.262 70 M C 2.392 178.614 176.300 -0.130 0.000 1.065 70 M CA 1.085 56.311 55.300 -0.124 0.000 1.114 70 M CB -0.203 32.259 32.600 -0.231 0.000 1.361 70 M HN 0.235 nan 8.290 nan 0.000 0.408 71 L N 0.595 121.711 121.223 -0.177 0.000 2.012 71 L HA -0.262 4.078 4.340 0.000 0.000 0.210 71 L C 2.318 179.197 176.870 0.016 0.000 1.073 71 L CA 1.822 56.610 54.840 -0.087 0.000 0.748 71 L CB -0.364 41.718 42.059 0.038 0.000 0.891 71 L HN 0.313 nan 8.230 nan 0.000 0.431 72 I N -0.127 120.479 120.570 0.061 0.000 2.163 72 I HA -0.383 3.787 4.170 0.000 0.000 0.243 72 I C 2.573 178.708 176.117 0.031 0.000 1.085 72 I CA 1.457 62.794 61.300 0.061 0.000 1.347 72 I CB -0.302 37.739 38.000 0.069 0.000 1.044 72 I HN 0.234 nan 8.210 nan 0.000 0.408 73 K N 0.330 120.738 120.400 0.013 0.000 2.063 73 K HA -0.264 4.056 4.320 0.000 0.000 0.208 73 K C 2.122 178.716 176.600 -0.010 0.000 1.048 73 K CA 1.713 58.002 56.287 0.003 0.000 0.928 73 K CB -0.073 32.426 32.500 -0.002 0.000 0.713 73 K HN 0.090 nan 8.250 nan 0.000 0.442 74 E N 0.870 121.055 120.200 -0.025 0.000 2.077 74 E HA -0.121 4.229 4.350 0.000 0.000 0.193 74 E C 1.689 178.243 176.600 -0.076 0.000 0.989 74 E CA 1.183 57.543 56.400 -0.067 0.000 0.800 74 E CB -0.084 29.574 29.700 -0.069 0.000 0.746 74 E HN 0.257 nan 8.360 nan 0.000 0.452 75 I N -0.046 120.515 120.570 -0.014 0.000 2.361 75 I HA -0.250 3.921 4.170 0.000 0.000 0.251 75 I C 1.861 178.024 176.117 0.078 0.000 1.133 75 I CA 0.754 62.095 61.300 0.068 0.000 1.413 75 I CB -0.092 37.991 38.000 0.138 0.000 1.073 75 I HN 0.119 nan 8.210 nan 0.000 0.424 76 L N 0.615 121.860 121.223 0.036 0.000 2.395 76 L HA -0.046 4.294 4.340 0.000 0.000 0.218 76 L C 1.811 178.687 176.870 0.009 0.000 1.130 76 L CA 0.268 55.124 54.840 0.026 0.000 0.826 76 L CB -0.938 41.132 42.059 0.018 0.000 0.941 76 L HN 0.114 nan 8.230 nan 0.000 0.451 77 K N 0.000 120.392 120.400 -0.013 0.000 2.780 77 K HA 0.000 4.320 4.320 0.000 0.000 0.191 77 K CA 0.000 56.269 56.287 -0.029 0.000 0.838 77 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 77 K HN 0.000 nan 8.250 nan 0.000 0.543