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 2x3d_1_F DATA FIRST_RESID 2 DATA SEQUENCE AIRRLVLDVL KPIRGTSIVD LAERISKLDG VEGVNISVTD MDVETMGLMI DATA SEQUENCE IIEGTSLNFD DIRKMLEEEG CAIHSIDEVV SGNRIIEG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.584 177.584 0.001 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.007 19.000 0.011 0.000 0.831 3 I N 1.579 122.152 120.570 0.006 0.000 2.371 3 I HA 0.429 4.599 4.170 0.000 0.000 0.290 3 I C 1.028 177.150 176.117 0.008 0.000 1.028 3 I CA -0.118 61.183 61.300 0.002 0.000 1.345 3 I CB 0.863 38.867 38.000 0.006 0.000 1.407 3 I HN 0.614 nan 8.210 nan 0.000 0.501 4 R N 4.233 124.733 120.500 0.001 0.000 2.191 4 R HA 0.255 4.595 4.340 0.000 0.000 0.196 4 R C 0.647 176.951 176.300 0.006 0.000 0.991 4 R CA 0.277 56.380 56.100 0.004 0.000 1.075 4 R CB 0.445 30.745 30.300 0.000 0.000 1.040 4 R HN 0.511 nan 8.270 nan 0.000 0.526 5 R N 0.464 120.964 120.500 0.000 0.000 2.564 5 R HA 0.452 4.792 4.340 0.000 0.000 0.284 5 R C -1.538 174.760 176.300 -0.004 0.000 1.031 5 R CA -0.440 55.661 56.100 0.003 0.000 0.904 5 R CB 1.296 31.595 30.300 -0.001 0.000 1.199 5 R HN -0.057 nan 8.270 nan 0.000 0.443 6 L N 4.226 125.456 121.223 0.012 0.000 2.356 6 L HA 0.533 4.873 4.340 0.000 0.000 0.277 6 L C -0.810 176.074 176.870 0.023 0.000 0.996 6 L CA -1.078 53.769 54.840 0.012 0.000 0.822 6 L CB 2.316 44.411 42.059 0.061 0.000 1.256 6 L HN 0.300 nan 8.230 nan 0.000 0.413 7 V N 5.123 125.043 119.914 0.011 0.000 2.334 7 V HA 0.441 4.561 4.120 0.000 0.000 0.281 7 V C -0.085 176.028 176.094 0.032 0.000 1.016 7 V CA -0.353 61.959 62.300 0.021 0.000 0.832 7 V CB 1.505 33.334 31.823 0.010 0.000 0.999 7 V HN 0.503 nan 8.190 nan 0.000 0.439 8 L N 3.639 124.894 121.223 0.053 0.000 2.322 8 L HA 0.603 4.944 4.340 0.000 0.000 0.281 8 L C -0.448 176.463 176.870 0.069 0.000 1.014 8 L CA -0.596 54.288 54.840 0.073 0.000 0.815 8 L CB 2.026 44.148 42.059 0.106 0.000 1.247 8 L HN 0.468 nan 8.230 nan 0.000 0.421 9 D N 2.805 123.254 120.400 0.082 0.000 2.347 9 D HA 0.412 5.052 4.640 0.000 0.000 0.235 9 D C -0.987 175.388 176.300 0.125 0.000 1.149 9 D CA -0.077 53.987 54.000 0.106 0.000 0.850 9 D CB 1.428 42.320 40.800 0.154 0.000 1.061 9 D HN 0.078 nan 8.370 nan 0.000 0.487 10 V N 4.754 124.720 119.914 0.087 0.000 2.656 10 V HA 0.405 4.525 4.120 0.000 0.000 0.307 10 V C 0.132 176.252 176.094 0.043 0.000 1.051 10 V CA -0.869 61.474 62.300 0.073 0.000 0.893 10 V CB 1.971 33.825 31.823 0.053 0.000 0.999 10 V HN 0.444 nan 8.190 nan 0.000 0.426 11 L N 4.375 125.620 121.223 0.037 0.000 2.295 11 L HA 0.641 4.981 4.340 0.000 0.000 0.285 11 L C -0.129 176.746 176.870 0.008 0.000 1.035 11 L CA -0.223 54.621 54.840 0.007 0.000 0.806 11 L CB 1.440 43.497 42.059 -0.003 0.000 1.214 11 L HN 0.579 nan 8.230 nan 0.000 0.426 12 K N 4.202 124.602 120.400 -0.000 0.000 2.464 12 K HA 0.532 4.853 4.320 0.000 0.000 0.253 12 K C -2.697 173.900 176.600 -0.004 0.000 0.933 12 K CA -1.900 54.387 56.287 -0.000 0.000 0.801 12 K CB 2.602 35.103 32.500 0.002 0.000 1.271 12 K HN 0.109 nan 8.250 nan 0.000 0.430 13 P HA 0.029 nan 4.420 nan 0.000 0.268 13 P C 0.575 177.872 177.300 -0.005 0.000 1.204 13 P CA 0.095 63.192 63.100 -0.005 0.000 0.768 13 P CB 0.457 32.154 31.700 -0.004 0.000 0.842 14 I N 2.291 122.858 120.570 -0.006 0.000 2.502 14 I HA -0.222 3.948 4.170 0.000 0.000 0.258 14 I C 0.913 177.028 176.117 -0.004 0.000 1.172 14 I CA 1.380 62.677 61.300 -0.005 0.000 1.430 14 I CB 0.023 38.019 38.000 -0.006 0.000 1.086 14 I HN 0.429 nan 8.210 nan 0.000 0.440 15 R N -1.152 119.346 120.500 -0.003 0.000 2.799 15 R HA 0.764 5.105 4.340 0.000 0.000 0.270 15 R C -0.196 176.103 176.300 -0.003 0.000 1.010 15 R CA -0.332 55.766 56.100 -0.003 0.000 0.916 15 R CB 1.269 31.567 30.300 -0.003 0.000 1.228 15 R HN -0.003 nan 8.270 nan 0.000 0.469 16 G N 0.167 108.966 108.800 -0.003 0.000 2.249 16 G HA2 -0.029 3.931 3.960 0.000 0.000 0.089 16 G HA3 -0.029 3.931 3.960 0.000 0.000 0.089 16 G C -1.123 173.776 174.900 -0.002 0.000 1.206 16 G CA -0.421 44.678 45.100 -0.003 0.000 1.190 16 G HN 0.659 nan 8.290 nan 0.000 0.454 17 T N 2.259 116.812 114.554 -0.003 0.000 2.817 17 T HA 0.474 4.825 4.350 0.000 0.000 0.295 17 T C 1.071 175.770 174.700 -0.001 0.000 0.958 17 T CA 0.808 62.907 62.100 -0.002 0.000 1.157 17 T CB 0.682 69.548 68.868 -0.003 0.000 0.898 17 T HN 1.405 nan 8.240 nan 0.000 0.536 18 S N 3.430 119.129 115.700 -0.001 0.000 2.579 18 S HA 0.105 4.575 4.470 0.000 0.000 0.275 18 S C 1.658 176.258 174.600 0.001 0.000 1.345 18 S CA -0.751 57.449 58.200 -0.000 0.000 1.031 18 S CB -0.002 63.198 63.200 -0.000 0.000 0.892 18 S HN 0.725 nan 8.310 nan 0.000 0.529 19 I N 0.400 120.971 120.570 0.002 0.000 2.830 19 I HA -0.001 4.169 4.170 0.000 0.000 0.263 19 I C 1.560 177.679 176.117 0.003 0.000 1.230 19 I CA 0.634 61.936 61.300 0.003 0.000 1.480 19 I CB -0.479 37.523 38.000 0.004 0.000 1.095 19 I HN 0.455 nan 8.210 nan 0.000 0.455 20 V N 2.068 121.983 119.914 0.002 0.000 2.270 20 V HA -0.221 3.899 4.120 0.000 0.000 0.245 20 V C 2.279 178.374 176.094 0.002 0.000 1.043 20 V CA 2.261 64.563 62.300 0.002 0.000 1.014 20 V CB -0.808 31.016 31.823 0.002 0.000 0.645 20 V HN 0.443 nan 8.190 nan 0.000 0.447 21 D N -0.069 120.332 120.400 0.001 0.000 2.144 21 D HA -0.153 4.487 4.640 0.000 0.000 0.199 21 D C 1.998 178.298 176.300 0.000 0.000 0.984 21 D CA 1.137 55.137 54.000 0.000 0.000 0.834 21 D CB -0.150 40.650 40.800 -0.001 0.000 0.955 21 D HN 0.317 nan 8.370 nan 0.000 0.465 22 L N 1.105 122.328 121.223 0.001 0.000 2.056 22 L HA -0.057 4.283 4.340 0.000 0.000 0.207 22 L C 2.199 179.070 176.870 0.003 0.000 1.078 22 L CA 1.632 56.472 54.840 0.001 0.000 0.749 22 L CB -0.758 41.302 42.059 0.002 0.000 0.901 22 L HN -0.054 nan 8.230 nan 0.000 0.433 23 A N -0.870 121.953 122.820 0.004 0.000 1.902 23 A HA -0.261 4.059 4.320 0.000 0.000 0.217 23 A C 2.317 179.904 177.584 0.005 0.000 1.181 23 A CA 1.741 53.781 52.037 0.006 0.000 0.623 23 A CB -0.691 18.313 19.000 0.007 0.000 0.818 23 A HN 0.619 nan 8.150 nan 0.000 0.443 24 E N -0.315 119.887 120.200 0.003 0.000 2.051 24 E HA -0.214 4.136 4.350 0.000 0.000 0.192 24 E C 2.221 178.822 176.600 0.002 0.000 0.991 24 E CA 1.233 57.634 56.400 0.003 0.000 0.799 24 E CB -0.091 29.610 29.700 0.002 0.000 0.748 24 E HN 0.584 nan 8.360 nan 0.000 0.449 25 R N 0.071 120.571 120.500 0.000 0.000 2.092 25 R HA -0.038 4.302 4.340 0.000 0.000 0.231 25 R C 2.462 178.761 176.300 -0.001 0.000 1.119 25 R CA 1.397 57.496 56.100 -0.001 0.000 0.970 25 R CB -0.228 30.069 30.300 -0.004 0.000 0.864 25 R HN 0.294 nan 8.270 nan 0.000 0.440 26 I N 0.618 121.189 120.570 0.001 0.000 2.286 26 I HA -0.269 3.902 4.170 0.000 0.000 0.248 26 I C 2.310 178.431 176.117 0.007 0.000 1.115 26 I CA 1.474 62.776 61.300 0.004 0.000 1.392 26 I CB -0.352 37.653 38.000 0.008 0.000 1.065 26 I HN 0.232 nan 8.210 nan 0.000 0.418 27 S N 0.550 116.255 115.700 0.007 0.000 2.474 27 S HA -0.123 4.347 4.470 0.000 0.000 0.235 27 S C 1.750 176.354 174.600 0.006 0.000 0.997 27 S CA 0.721 58.925 58.200 0.008 0.000 0.949 27 S CB -0.340 62.864 63.200 0.007 0.000 0.766 27 S HN 0.437 nan 8.310 nan 0.000 0.517 28 K N 0.506 120.909 120.400 0.004 0.000 2.444 28 K HA 0.302 4.622 4.320 0.000 0.000 0.193 28 K C 0.115 176.717 176.600 0.003 0.000 1.024 28 K CA -0.123 56.165 56.287 0.003 0.000 1.077 28 K CB -0.122 32.379 32.500 0.001 0.000 0.833 28 K HN 0.418 nan 8.250 nan 0.000 0.517 29 L N 1.941 123.167 121.223 0.004 0.000 2.467 29 L HA 0.017 4.357 4.340 0.000 0.000 0.270 29 L C 0.238 177.112 176.870 0.007 0.000 1.205 29 L CA -0.302 54.540 54.840 0.004 0.000 0.828 29 L CB 0.254 42.316 42.059 0.005 0.000 1.101 29 L HN 0.063 nan 8.230 nan 0.000 0.479 30 D N 1.815 122.219 120.400 0.007 0.000 2.493 30 D HA 0.179 4.819 4.640 0.000 0.000 0.240 30 D C 1.037 177.344 176.300 0.013 0.000 1.142 30 D CA 1.363 55.368 54.000 0.009 0.000 0.872 30 D CB 1.179 41.984 40.800 0.008 0.000 1.173 30 D HN 0.803 nan 8.370 nan 0.000 0.467 31 G N 1.379 110.186 108.800 0.012 0.000 2.253 31 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 31 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 31 G C 0.422 175.331 174.900 0.015 0.000 0.998 31 G CA 0.119 45.227 45.100 0.014 0.000 0.621 31 G HN 0.532 nan 8.290 nan 0.000 0.524 32 V N 1.335 121.258 119.914 0.016 0.000 2.508 32 V HA 0.330 4.451 4.120 0.000 0.000 0.281 32 V C 1.231 177.332 176.094 0.013 0.000 1.041 32 V CA 0.991 63.301 62.300 0.016 0.000 1.016 32 V CB 1.362 33.195 31.823 0.017 0.000 0.984 32 V HN 0.501 nan 8.190 nan 0.000 0.478 33 E N 3.008 123.216 120.200 0.013 0.000 2.413 33 E HA 0.334 4.684 4.350 0.000 0.000 0.203 33 E C 0.794 177.400 176.600 0.010 0.000 0.957 33 E CA 0.453 56.859 56.400 0.010 0.000 0.950 33 E CB 1.095 30.801 29.700 0.009 0.000 0.957 33 E HN 0.839 nan 8.360 nan 0.000 0.497 34 G N 0.478 109.285 108.800 0.012 0.000 2.702 34 G HA2 0.438 4.399 3.960 0.000 0.000 0.296 34 G HA3 0.438 4.399 3.960 0.000 0.000 0.296 34 G C -1.499 173.410 174.900 0.014 0.000 1.463 34 G CA -0.534 44.573 45.100 0.011 0.000 0.890 34 G HN -0.044 nan 8.290 nan 0.000 0.534 35 V N 1.737 121.659 119.914 0.013 0.000 2.656 35 V HA 0.618 4.739 4.120 0.000 0.000 0.307 35 V C -0.759 175.343 176.094 0.013 0.000 1.051 35 V CA -1.183 61.127 62.300 0.015 0.000 0.893 35 V CB 2.076 33.908 31.823 0.015 0.000 0.999 35 V HN 0.746 nan 8.190 nan 0.000 0.426 36 N N 4.412 123.121 118.700 0.015 0.000 2.483 36 N HA 0.504 5.244 4.740 0.000 0.000 0.267 36 N C -1.385 174.134 175.510 0.015 0.000 0.998 36 N CA -0.325 52.733 53.050 0.013 0.000 0.918 36 N CB 1.490 39.984 38.487 0.012 0.000 1.215 36 N HN 0.674 nan 8.380 nan 0.000 0.500 37 I N 2.362 122.940 120.570 0.013 0.000 2.339 37 I HA 0.261 4.432 4.170 0.000 0.000 0.290 37 I C 0.097 176.221 176.117 0.011 0.000 0.994 37 I CA -0.542 60.766 61.300 0.014 0.000 1.191 37 I CB 1.530 39.538 38.000 0.013 0.000 1.343 37 I HN 0.480 nan 8.210 nan 0.000 0.458 38 S N 5.020 120.728 115.700 0.012 0.000 2.548 38 S HA 0.618 5.088 4.470 0.000 0.000 0.286 38 S C -0.703 173.902 174.600 0.010 0.000 1.098 38 S CA -0.844 57.362 58.200 0.010 0.000 0.930 38 S CB 2.017 65.223 63.200 0.010 0.000 1.070 38 S HN 0.222 nan 8.310 nan 0.000 0.480 39 V N 3.214 123.132 119.914 0.007 0.000 2.455 39 V HA 0.264 4.384 4.120 0.000 0.000 0.273 39 V C 1.686 177.783 176.094 0.004 0.000 1.045 39 V CA 0.385 62.687 62.300 0.005 0.000 0.976 39 V CB 0.450 32.274 31.823 0.002 0.000 0.993 39 V HN 1.201 nan 8.190 nan 0.000 0.475 40 T N 0.379 114.935 114.554 0.004 0.000 2.983 40 T HA 0.133 4.483 4.350 0.000 0.000 0.250 40 T C 0.286 174.985 174.700 -0.001 0.000 1.037 40 T CA 0.673 62.776 62.100 0.004 0.000 1.142 40 T CB 0.194 69.067 68.868 0.008 0.000 0.876 40 T HN 0.750 nan 8.240 nan 0.000 0.455 41 D N 0.656 121.053 120.400 -0.005 0.000 2.692 41 D HA 0.461 5.101 4.640 0.000 0.000 0.290 41 D C -1.056 175.236 176.300 -0.013 0.000 1.281 41 D CA -0.936 53.059 54.000 -0.009 0.000 0.804 41 D CB 1.033 41.826 40.800 -0.013 0.000 1.331 41 D HN 0.543 nan 8.370 nan 0.000 0.432 42 M N -0.851 118.742 119.600 -0.013 0.000 2.322 42 M HA 0.509 4.990 4.480 0.000 0.000 0.285 42 M C -1.690 174.602 176.300 -0.015 0.000 1.119 42 M CA -0.814 54.477 55.300 -0.014 0.000 0.953 42 M CB 2.802 35.396 32.600 -0.010 0.000 1.701 42 M HN 0.086 nan 8.290 nan 0.000 0.479 43 D N 1.800 122.190 120.400 -0.018 0.000 2.348 43 D HA 0.198 4.838 4.640 0.000 0.000 0.272 43 D C 1.582 177.875 176.300 -0.012 0.000 1.237 43 D CA 0.105 54.095 54.000 -0.016 0.000 1.042 43 D CB 1.153 41.941 40.800 -0.019 0.000 1.117 43 D HN 0.644 nan 8.370 nan 0.000 0.548 44 V N -1.608 118.300 119.914 -0.010 0.000 2.427 44 V HA -0.135 3.985 4.120 0.000 0.000 0.248 44 V C 1.584 177.673 176.094 -0.008 0.000 1.051 44 V CA 2.045 64.340 62.300 -0.008 0.000 1.048 44 V CB -0.768 31.051 31.823 -0.007 0.000 0.666 44 V HN 0.695 nan 8.190 nan 0.000 0.456 45 E N 1.359 121.554 120.200 -0.010 0.000 2.572 45 E HA 0.184 4.534 4.350 0.000 0.000 0.220 45 E C 0.716 177.310 176.600 -0.010 0.000 0.945 45 E CA 0.513 56.908 56.400 -0.009 0.000 1.070 45 E CB 0.547 30.242 29.700 -0.008 0.000 1.090 45 E HN 0.679 nan 8.360 nan 0.000 0.506 46 T N -1.289 113.257 114.554 -0.014 0.000 2.906 46 T HA 0.610 4.960 4.350 0.000 0.000 0.295 46 T C -0.625 174.064 174.700 -0.017 0.000 1.061 46 T CA -0.844 61.247 62.100 -0.016 0.000 1.000 46 T CB 2.123 70.978 68.868 -0.022 0.000 1.103 46 T HN 0.102 nan 8.240 nan 0.000 0.486 47 M N 2.085 121.677 119.600 -0.015 0.000 2.294 47 M HA 0.594 5.074 4.480 0.000 0.000 0.335 47 M C 0.054 176.345 176.300 -0.015 0.000 1.079 47 M CA -0.484 54.809 55.300 -0.012 0.000 0.982 47 M CB 1.401 33.998 32.600 -0.006 0.000 1.651 47 M HN 1.036 nan 8.290 nan 0.000 0.437 48 G N 5.984 114.774 108.800 -0.017 0.000 2.329 48 G HA2 0.608 4.568 3.960 0.000 0.000 0.309 48 G HA3 0.608 4.568 3.960 0.000 0.000 0.309 48 G C -1.167 173.733 174.900 -0.000 0.000 1.110 48 G CA -0.516 44.575 45.100 -0.016 0.000 0.923 48 G HN 0.683 nan 8.290 nan 0.000 0.430 49 L N 2.147 123.376 121.223 0.010 0.000 2.362 49 L HA 0.527 4.867 4.340 0.000 0.000 0.271 49 L C -0.315 176.572 176.870 0.029 0.000 1.002 49 L CA -1.082 53.769 54.840 0.017 0.000 0.818 49 L CB 2.471 44.541 42.059 0.018 0.000 1.298 49 L HN 0.373 nan 8.230 nan 0.000 0.420 50 M N 4.225 123.840 119.600 0.026 0.000 2.061 50 M HA 0.472 4.953 4.480 0.000 0.000 0.346 50 M C -0.859 175.459 176.300 0.029 0.000 1.112 50 M CA -0.091 55.228 55.300 0.031 0.000 1.021 50 M CB 0.617 33.232 32.600 0.025 0.000 1.530 50 M HN 0.310 nan 8.290 nan 0.000 0.437 51 I N 6.536 127.128 120.570 0.036 0.000 2.328 51 I HA 0.363 4.533 4.170 0.000 0.000 0.287 51 I C -0.679 175.460 176.117 0.037 0.000 1.012 51 I CA -0.376 60.945 61.300 0.035 0.000 1.195 51 I CB 0.677 38.702 38.000 0.041 0.000 1.350 51 I HN 0.587 nan 8.210 nan 0.000 0.464 52 I N 7.512 128.099 120.570 0.029 0.000 2.312 52 I HA 0.415 4.586 4.170 0.000 0.000 0.290 52 I C -0.192 175.942 176.117 0.027 0.000 1.008 52 I CA -0.419 60.897 61.300 0.027 0.000 1.226 52 I CB 1.134 39.146 38.000 0.019 0.000 1.371 52 I HN 0.390 nan 8.210 nan 0.000 0.468 53 I N 6.308 126.898 120.570 0.033 0.000 2.406 53 I HA 0.412 4.582 4.170 0.000 0.000 0.290 53 I C -0.178 175.955 176.117 0.028 0.000 0.999 53 I CA -0.544 60.776 61.300 0.034 0.000 1.124 53 I CB 1.650 39.679 38.000 0.049 0.000 1.289 53 I HN 0.557 nan 8.210 nan 0.000 0.441 54 E N 3.669 123.882 120.200 0.022 0.000 2.277 54 E HA 0.811 5.161 4.350 0.000 0.000 0.266 54 E C -0.201 176.409 176.600 0.017 0.000 0.901 54 E CA -0.736 55.674 56.400 0.017 0.000 0.782 54 E CB 3.013 32.720 29.700 0.012 0.000 1.228 54 E HN 0.857 nan 8.360 nan 0.000 0.424 55 G N 0.509 109.318 108.800 0.015 0.000 2.441 55 G HA2 0.221 4.181 3.960 0.000 0.000 0.225 55 G HA3 0.221 4.181 3.960 0.000 0.000 0.225 55 G C -1.304 173.604 174.900 0.013 0.000 1.200 55 G CA -0.552 44.556 45.100 0.015 0.000 0.947 55 G HN 0.372 nan 8.290 nan 0.000 0.484 56 T N 1.036 115.598 114.554 0.014 0.000 2.881 56 T HA 0.546 4.896 4.350 0.000 0.000 0.290 56 T C 0.481 175.191 174.700 0.016 0.000 1.000 56 T CA 0.636 62.743 62.100 0.012 0.000 0.978 56 T CB 1.307 70.180 68.868 0.009 0.000 0.997 56 T HN 2.231 nan 8.240 nan 0.000 0.443 57 S N 2.097 117.807 115.700 0.016 0.000 3.378 57 S HA -0.184 4.287 4.470 0.000 0.000 0.365 57 S C 0.214 174.831 174.600 0.029 0.000 0.951 57 S CA 0.070 58.282 58.200 0.020 0.000 1.274 57 S CB -2.056 61.154 63.200 0.017 0.000 0.915 57 S HN 0.679 nan 8.310 nan 0.000 0.513 58 L N 1.284 122.529 121.223 0.036 0.000 2.499 58 L HA 0.188 4.529 4.340 0.000 0.000 0.273 58 L C 1.128 178.042 176.870 0.074 0.000 1.195 58 L CA -0.035 54.837 54.840 0.053 0.000 0.882 58 L CB 0.164 42.260 42.059 0.063 0.000 1.133 58 L HN 0.489 nan 8.230 nan 0.000 0.483 59 N N 2.739 121.481 118.700 0.070 0.000 2.469 59 N HA -0.009 4.731 4.740 0.000 0.000 0.239 59 N C 0.502 176.080 175.510 0.112 0.000 1.053 59 N CA -0.134 52.963 53.050 0.079 0.000 0.937 59 N CB 0.554 39.065 38.487 0.039 0.000 1.163 59 N HN 0.494 nan 8.380 nan 0.000 0.509 60 F N 3.865 123.815 119.950 0.000 0.000 2.171 60 F HA -0.122 4.405 4.527 0.000 0.000 0.300 60 F C 1.437 177.237 175.800 0.001 0.000 1.090 60 F CA 1.350 59.350 58.000 0.000 0.000 1.293 60 F CB 0.212 39.212 39.000 -0.001 0.000 1.013 60 F HN 0.427 nan 8.300 nan 0.000 0.486 61 D N 0.469 120.821 120.400 -0.080 0.000 2.104 61 D HA -0.194 4.447 4.640 0.000 0.000 0.194 61 D C 1.899 178.094 176.300 -0.175 0.000 0.994 61 D CA 1.702 55.602 54.000 -0.166 0.000 0.830 61 D CB -0.540 40.236 40.800 -0.040 0.000 0.959 61 D HN 0.322 nan 8.370 nan 0.000 0.452 62 D N 0.249 120.591 120.400 -0.097 0.000 2.097 62 D HA -0.088 4.553 4.640 0.000 0.000 0.195 62 D C 2.353 178.589 176.300 -0.107 0.000 0.989 62 D CA 0.426 54.379 54.000 -0.078 0.000 0.827 62 D CB -0.293 40.486 40.800 -0.034 0.000 0.966 62 D HN 0.277 nan 8.370 nan 0.000 0.456 63 I N 0.703 121.199 120.570 -0.124 0.000 2.179 63 I HA -0.242 3.928 4.170 0.000 0.000 0.242 63 I C 2.643 178.635 176.117 -0.208 0.000 1.088 63 I CA 0.923 62.151 61.300 -0.119 0.000 1.357 63 I CB -0.190 37.781 38.000 -0.048 0.000 1.051 63 I HN -0.058 nan 8.210 nan 0.000 0.409 64 R N 1.598 121.844 120.500 -0.423 0.000 2.081 64 R HA -0.228 4.113 4.340 0.000 0.000 0.235 64 R C 2.328 178.495 176.300 -0.221 0.000 1.131 64 R CA 1.766 57.611 56.100 -0.425 0.000 0.960 64 R CB -0.239 29.637 30.300 -0.706 0.000 0.856 64 R HN 0.208 nan 8.270 nan 0.000 0.436 65 K N 0.389 120.678 120.400 -0.185 0.000 2.026 65 K HA -0.205 4.116 4.320 0.000 0.000 0.208 65 K C 2.231 178.783 176.600 -0.080 0.000 1.048 65 K CA 1.935 58.157 56.287 -0.110 0.000 0.929 65 K CB -0.160 32.288 32.500 -0.087 0.000 0.713 65 K HN 0.264 nan 8.250 nan 0.000 0.439 66 M N 0.787 120.340 119.600 -0.079 0.000 2.117 66 M HA -0.174 4.306 4.480 0.000 0.000 0.262 66 M C 1.791 178.064 176.300 -0.046 0.000 1.065 66 M CA 1.469 56.738 55.300 -0.052 0.000 1.114 66 M CB -0.022 32.551 32.600 -0.044 0.000 1.361 66 M HN 0.149 nan 8.290 nan 0.000 0.408 67 L N -0.051 121.137 121.223 -0.057 0.000 2.046 67 L HA -0.207 4.133 4.340 0.000 0.000 0.208 67 L C 2.333 179.184 176.870 -0.033 0.000 1.077 67 L CA 1.534 56.350 54.840 -0.039 0.000 0.747 67 L CB -0.822 41.212 42.059 -0.041 0.000 0.896 67 L HN 0.389 nan 8.230 nan 0.000 0.432 68 E N 0.127 120.301 120.200 -0.045 0.000 2.051 68 E HA -0.251 4.099 4.350 0.000 0.000 0.192 68 E C 2.088 178.673 176.600 -0.025 0.000 0.991 68 E CA 1.364 57.745 56.400 -0.033 0.000 0.799 68 E CB -0.088 29.588 29.700 -0.040 0.000 0.748 68 E HN 0.507 nan 8.360 nan 0.000 0.449 69 E N 0.530 120.713 120.200 -0.029 0.000 2.160 69 E HA -0.176 4.174 4.350 0.000 0.000 0.195 69 E C 1.467 178.057 176.600 -0.017 0.000 0.991 69 E CA 0.760 57.147 56.400 -0.022 0.000 0.810 69 E CB 0.082 29.768 29.700 -0.023 0.000 0.742 69 E HN 0.180 nan 8.360 nan 0.000 0.466 70 E N -0.565 119.625 120.200 -0.017 0.000 2.476 70 E HA 0.036 4.386 4.350 0.000 0.000 0.191 70 E C 0.964 177.559 176.600 -0.009 0.000 1.064 70 E CA 0.541 56.934 56.400 -0.012 0.000 0.866 70 E CB 0.734 30.427 29.700 -0.011 0.000 0.952 70 E HN 0.387 nan 8.360 nan 0.000 0.492 71 G N 0.859 109.653 108.800 -0.009 0.000 2.143 71 G HA2 -0.291 3.669 3.960 0.000 0.000 0.249 71 G HA3 -0.291 3.669 3.960 0.000 0.000 0.249 71 G C 0.421 175.319 174.900 -0.003 0.000 0.981 71 G CA 0.228 45.325 45.100 -0.006 0.000 0.665 71 G HN 0.334 nan 8.290 nan 0.000 0.528 72 C N 0.532 119.829 119.300 -0.004 0.000 2.351 72 C HA 0.922 5.382 4.460 0.000 0.000 0.359 72 C C 0.888 175.881 174.990 0.006 0.000 1.193 72 C CA 0.150 59.170 59.018 0.002 0.000 2.270 72 C CB 1.198 28.940 27.740 0.003 0.000 2.369 72 C HN 1.233 nan 8.230 nan 0.000 0.553 73 A N 1.797 124.629 122.820 0.020 0.000 2.365 73 A HA 0.788 5.108 4.320 0.000 0.000 0.318 73 A C -0.708 176.911 177.584 0.059 0.000 1.091 73 A CA -0.450 51.608 52.037 0.034 0.000 0.763 73 A CB 0.461 19.486 19.000 0.041 0.000 1.248 73 A HN 0.821 nan 8.150 nan 0.000 0.442 74 I N 3.450 124.060 120.570 0.066 0.000 2.322 74 I HA 0.091 4.261 4.170 0.000 0.000 0.292 74 I C 1.487 177.677 176.117 0.123 0.000 1.060 74 I CA -0.096 61.263 61.300 0.098 0.000 1.309 74 I CB 0.602 38.669 38.000 0.112 0.000 1.415 74 I HN 0.984 nan 8.210 nan 0.000 0.492 75 H N 4.741 123.833 119.070 0.036 0.000 2.403 75 H HA 0.034 4.591 4.556 0.000 0.000 0.298 75 H C 0.437 175.784 175.328 0.033 0.000 1.059 75 H CA 0.766 56.831 56.048 0.029 0.000 1.363 75 H CB 0.765 30.539 29.762 0.021 0.000 1.410 75 H HN 0.557 nan 8.280 nan 0.000 0.528 76 S N -0.211 115.470 115.700 -0.032 0.000 2.548 76 S HA 0.296 4.766 4.470 0.000 0.000 0.278 76 S C -1.199 173.400 174.600 -0.001 0.000 1.150 76 S CA -0.792 57.351 58.200 -0.094 0.000 0.907 76 S CB 0.867 63.973 63.200 -0.157 0.000 1.108 76 S HN 0.254 nan 8.310 nan 0.000 0.459 77 I N 4.603 125.163 120.570 -0.016 0.000 2.294 77 I HA 0.265 4.435 4.170 0.000 0.000 0.295 77 I C 0.367 176.460 176.117 -0.039 0.000 1.098 77 I CA -0.414 60.871 61.300 -0.024 0.000 1.277 77 I CB 0.786 38.733 38.000 -0.089 0.000 1.434 77 I HN 0.635 nan 8.210 nan 0.000 0.498 78 D N 4.172 124.561 120.400 -0.017 0.000 2.213 78 D HA -0.030 4.610 4.640 0.000 0.000 0.205 78 D C 0.663 176.949 176.300 -0.025 0.000 0.961 78 D CA 1.113 55.103 54.000 -0.016 0.000 0.853 78 D CB 0.454 41.256 40.800 0.003 0.000 0.967 78 D HN 0.638 nan 8.370 nan 0.000 0.496 79 E N -0.225 119.957 120.200 -0.030 0.000 2.352 79 E HA 0.410 4.760 4.350 0.000 0.000 0.280 79 E C -1.964 174.606 176.600 -0.050 0.000 0.930 79 E CA -0.625 55.754 56.400 -0.035 0.000 0.765 79 E CB 2.493 32.182 29.700 -0.020 0.000 1.219 79 E HN -0.188 nan 8.360 nan 0.000 0.434 80 V N 4.123 124.001 119.914 -0.061 0.000 2.760 80 V HA 0.672 4.793 4.120 0.000 0.000 0.309 80 V C -1.699 174.365 176.094 -0.051 0.000 1.077 80 V CA -0.388 61.869 62.300 -0.072 0.000 0.910 80 V CB 1.937 33.687 31.823 -0.123 0.000 1.008 80 V HN 0.545 nan 8.190 nan 0.000 0.424 81 V N 5.319 125.210 119.914 -0.038 0.000 2.540 81 V HA 0.768 4.888 4.120 0.000 0.000 0.302 81 V C -0.104 175.975 176.094 -0.025 0.000 1.035 81 V CA -0.192 62.092 62.300 -0.027 0.000 0.873 81 V CB 1.815 33.627 31.823 -0.017 0.000 0.992 81 V HN 0.985 nan 8.190 nan 0.000 0.428 82 S N 2.525 118.211 115.700 -0.023 0.000 2.549 82 S HA 0.958 5.429 4.470 0.000 0.000 0.280 82 S C -0.126 174.466 174.600 -0.013 0.000 1.109 82 S CA 0.523 58.712 58.200 -0.019 0.000 0.905 82 S CB 1.729 64.914 63.200 -0.025 0.000 1.081 82 S HN 1.945 nan 8.310 nan 0.000 0.477 83 G N 3.543 112.338 108.800 -0.009 0.000 2.352 83 G HA2 -0.115 3.845 3.960 0.000 0.000 0.324 83 G HA3 -0.115 3.845 3.960 0.000 0.000 0.324 83 G C -0.105 174.793 174.900 -0.004 0.000 1.249 83 G CA -0.134 44.963 45.100 -0.006 0.000 1.053 83 G HN 0.590 nan 8.290 nan 0.000 0.492 84 N N 0.820 119.518 118.700 -0.003 0.000 2.331 84 N HA 0.038 4.779 4.740 0.000 0.000 0.180 84 N C 1.126 176.635 175.510 -0.002 0.000 1.019 84 N CA 1.716 54.765 53.050 -0.002 0.000 0.881 84 N CB -0.214 38.272 38.487 -0.002 0.000 0.972 84 N HN 0.790 nan 8.380 nan 0.000 0.435 85 R N -0.475 120.023 120.500 -0.003 0.000 2.808 85 R HA 0.493 4.834 4.340 0.000 0.000 0.272 85 R C -0.690 175.608 176.300 -0.004 0.000 0.995 85 R CA -0.736 55.362 56.100 -0.002 0.000 0.917 85 R CB 1.408 31.706 30.300 -0.002 0.000 1.217 85 R HN -0.174 nan 8.270 nan 0.000 0.471 86 I N 2.985 123.553 120.570 -0.003 0.000 2.494 86 I HA 0.067 4.237 4.170 0.000 0.000 0.289 86 I C 0.010 176.124 176.117 -0.004 0.000 1.106 86 I CA -0.224 61.074 61.300 -0.004 0.000 1.369 86 I CB 0.435 38.434 38.000 -0.002 0.000 1.410 86 I HN 0.363 nan 8.210 nan 0.000 0.523 87 I N 6.841 127.407 120.570 -0.006 0.000 2.365 87 I HA 0.227 4.397 4.170 0.000 0.000 0.291 87 I C 0.617 176.730 176.117 -0.007 0.000 1.004 87 I CA -0.509 60.787 61.300 -0.007 0.000 1.311 87 I CB 0.911 38.906 38.000 -0.009 0.000 1.401 87 I HN 0.465 nan 8.210 nan 0.000 0.491 88 E N 3.847 124.044 120.200 -0.006 0.000 2.318 88 E HA 0.465 4.815 4.350 0.000 0.000 0.265 88 E C 0.351 176.947 176.600 -0.006 0.000 1.069 88 E CA -0.368 56.029 56.400 -0.005 0.000 0.893 88 E CB 1.453 31.151 29.700 -0.003 0.000 1.076 88 E HN 0.751 nan 8.360 nan 0.000 0.414 89 G N 0.000 108.796 108.800 -0.006 0.000 5.446 89 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 89 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925