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 1va7_1_A DATA FIRST_RESID 3 DATA SEQUENCE DPKFEAAYDF PGSGSSSELP LKKGDIVFIS RDEPSGWSLA KLLDGSKEGW DATA SEQUENCE VPTAYMTPYK DTRNTVPV 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.443 176.300 0.239 0.000 2.045 3 D CA 0.000 54.022 54.000 0.036 0.000 0.868 3 D CB 0.000 40.764 40.800 -0.060 0.000 0.688 4 P HA 0.423 nan 4.420 nan 0.000 0.281 4 P C -1.041 176.501 177.300 0.403 0.000 1.249 4 P CA -0.521 62.755 63.100 0.294 0.000 0.810 4 P CB 1.028 32.891 31.700 0.271 0.000 1.008 5 K N 1.565 122.056 120.400 0.153 0.000 2.185 5 K HA 0.542 4.887 4.320 0.041 0.000 0.269 5 K C -0.665 175.892 176.600 -0.071 0.000 0.987 5 K CA -0.333 55.975 56.287 0.037 0.000 0.865 5 K CB 1.075 33.509 32.500 -0.110 0.000 1.090 5 K HN 0.349 nan 8.250 nan 0.000 0.450 6 F N 0.702 120.641 119.950 -0.019 0.000 2.546 6 F HA 0.294 4.856 4.527 0.059 0.000 0.320 6 F C 0.287 176.081 175.800 -0.009 0.000 1.076 6 F CA -0.849 57.172 58.000 0.035 0.000 0.928 6 F CB 2.082 41.112 39.000 0.050 0.000 1.189 6 F HN 0.416 nan 8.300 nan 0.000 0.465 7 E N 1.413 121.741 120.200 0.214 0.000 2.179 7 E HA 0.636 5.010 4.350 0.041 0.000 0.275 7 E C -1.046 175.646 176.600 0.153 0.000 0.945 7 E CA -0.934 55.544 56.400 0.130 0.000 0.792 7 E CB 1.646 31.446 29.700 0.168 0.000 1.125 7 E HN 0.718 nan 8.360 nan 0.000 0.397 8 A N 3.046 125.934 122.820 0.114 0.000 2.454 8 A HA 0.400 4.744 4.320 0.041 0.000 0.260 8 A C 0.597 178.227 177.584 0.077 0.000 1.106 8 A CA 0.546 52.664 52.037 0.136 0.000 0.780 8 A CB 0.678 19.757 19.000 0.131 0.000 1.044 8 A HN 0.732 nan 8.150 nan 0.000 0.498 9 A N 2.742 125.611 122.820 0.081 0.000 2.169 9 A HA 0.485 4.829 4.320 0.041 0.000 0.210 9 A C 0.182 177.554 177.584 -0.352 0.000 1.168 9 A CA 0.560 52.536 52.037 -0.101 0.000 0.813 9 A CB 0.126 19.087 19.000 -0.064 0.000 0.861 9 A HN 0.779 nan 8.150 nan 0.000 0.481 10 Y N -0.384 119.746 120.300 -0.283 0.000 2.553 10 Y HA 0.415 4.981 4.550 0.027 0.000 0.347 10 Y C -0.837 174.878 175.900 -0.308 0.000 1.019 10 Y CA -1.554 56.261 58.100 -0.476 0.000 1.032 10 Y CB 1.014 38.792 38.460 -1.135 0.000 1.284 10 Y HN -0.026 nan 8.280 nan 0.000 0.466 11 D N 1.636 122.035 120.400 -0.002 0.000 2.472 11 D HA 0.007 4.671 4.640 0.041 0.000 0.237 11 D C -0.991 175.470 176.300 0.269 0.000 1.141 11 D CA 0.847 54.910 54.000 0.104 0.000 0.875 11 D CB 0.370 41.215 40.800 0.075 0.000 1.192 11 D HN 0.374 nan 8.370 nan 0.000 0.450 12 F N 3.965 124.037 119.950 0.204 0.000 2.686 12 F HA 0.320 4.881 4.527 0.058 0.000 0.365 12 F C -2.104 173.809 175.800 0.187 0.000 1.196 12 F CA -2.305 55.874 58.000 0.298 0.000 1.198 12 F CB 1.606 40.843 39.000 0.396 0.000 1.454 12 F HN 0.100 nan 8.300 nan 0.000 0.539 13 P HA 0.171 nan 4.420 nan 0.000 0.229 13 P C 0.990 178.015 177.300 -0.458 0.000 1.160 13 P CA 1.444 64.403 63.100 -0.235 0.000 0.777 13 P CB 0.080 31.721 31.700 -0.099 0.000 0.814 14 G N 0.516 108.796 108.800 -0.867 0.000 2.601 14 G HA2 -0.259 3.725 3.960 0.041 0.000 0.252 14 G HA3 -0.259 3.725 3.960 0.041 0.000 0.252 14 G C 0.889 175.644 174.900 -0.242 0.000 1.294 14 G CA 0.532 45.142 45.100 -0.817 0.000 0.912 14 G HN 0.414 nan 8.290 nan 0.000 0.574 15 S N -1.489 114.145 115.700 -0.110 0.000 2.505 15 S HA 0.484 4.978 4.470 0.041 0.000 0.216 15 S C 2.032 176.611 174.600 -0.036 0.000 1.018 15 S CA 1.345 59.523 58.200 -0.036 0.000 0.911 15 S CB 0.912 64.120 63.200 0.012 0.000 0.818 15 S HN 2.905 nan 8.310 nan 0.000 0.497 16 G N 0.888 109.661 108.800 -0.044 0.000 2.229 16 G HA2 -0.191 3.793 3.960 0.041 0.000 0.189 16 G HA3 -0.191 3.793 3.960 0.041 0.000 0.189 16 G C 0.102 174.997 174.900 -0.008 0.000 1.000 16 G CA 0.066 45.151 45.100 -0.026 0.000 0.663 16 G HN 0.836 nan 8.290 nan 0.000 0.493 17 S N 0.717 116.416 115.700 -0.001 0.000 2.568 17 S HA 0.456 4.950 4.470 0.041 0.000 0.282 17 S C 1.814 176.427 174.600 0.022 0.000 1.338 17 S CA 0.952 59.156 58.200 0.006 0.000 1.045 17 S CB 0.866 64.065 63.200 -0.002 0.000 0.873 17 S HN 1.328 nan 8.310 nan 0.000 0.516 18 S N 2.919 118.630 115.700 0.020 0.000 2.593 18 S HA 0.059 4.554 4.470 0.041 0.000 0.217 18 S C 1.427 176.053 174.600 0.044 0.000 0.966 18 S CA 0.212 58.429 58.200 0.028 0.000 0.914 18 S CB 0.044 63.254 63.200 0.018 0.000 0.776 18 S HN 0.532 nan 8.310 nan 0.000 0.523 19 S N 1.199 116.930 115.700 0.052 0.000 2.527 19 S HA 0.178 4.673 4.470 0.041 0.000 0.222 19 S C 0.397 175.093 174.600 0.161 0.000 0.985 19 S CA 0.135 58.399 58.200 0.106 0.000 0.921 19 S CB 0.035 63.272 63.200 0.061 0.000 0.772 19 S HN 0.628 nan 8.310 nan 0.000 0.529 20 E N 0.552 120.829 120.200 0.128 0.000 2.214 20 E HA 0.452 4.827 4.350 0.041 0.000 0.274 20 E C -1.220 175.511 176.600 0.220 0.000 0.977 20 E CA -0.528 56.008 56.400 0.227 0.000 0.827 20 E CB 1.373 31.218 29.700 0.241 0.000 1.130 20 E HN -0.004 nan 8.360 nan 0.000 0.394 21 L N 4.918 126.325 121.223 0.306 0.000 2.294 21 L HA 0.423 4.787 4.340 0.041 0.000 0.283 21 L C -2.596 174.491 176.870 0.362 0.000 1.015 21 L CA -1.986 52.997 54.840 0.238 0.000 0.831 21 L CB 1.041 43.200 42.059 0.168 0.000 1.217 21 L HN 0.297 nan 8.230 nan 0.000 0.420 22 P HA 0.260 nan 4.420 nan 0.000 0.271 22 P C -1.112 176.312 177.300 0.206 0.000 1.220 22 P CA 0.156 63.352 63.100 0.160 0.000 0.768 22 P CB 0.680 32.398 31.700 0.030 0.000 0.848 23 L N 3.200 124.593 121.223 0.283 0.000 2.341 23 L HA 0.559 4.923 4.340 0.041 0.000 0.267 23 L C 0.528 177.496 176.870 0.163 0.000 1.009 23 L CA -1.028 53.948 54.840 0.227 0.000 0.819 23 L CB 1.664 43.901 42.059 0.297 0.000 1.323 23 L HN 0.139 nan 8.230 nan 0.000 0.425 24 K N 0.993 121.456 120.400 0.105 0.000 2.211 24 K HA 0.399 4.743 4.320 0.041 0.000 0.237 24 K C -0.731 175.906 176.600 0.061 0.000 1.002 24 K CA -0.914 55.416 56.287 0.073 0.000 0.885 24 K CB 1.495 34.019 32.500 0.040 0.000 1.136 24 K HN 0.376 nan 8.250 nan 0.000 0.448 25 K N -0.006 120.411 120.400 0.029 0.000 2.350 25 K HA 0.166 4.510 4.320 0.041 0.000 0.279 25 K C 0.609 177.209 176.600 0.001 0.000 1.027 25 K CA 1.158 57.445 56.287 0.001 0.000 0.969 25 K CB 0.099 32.573 32.500 -0.044 0.000 0.954 25 K HN 0.747 nan 8.250 nan 0.000 0.474 26 G N 2.958 111.761 108.800 0.005 0.000 2.195 26 G HA2 -0.213 3.771 3.960 0.041 0.000 0.246 26 G HA3 -0.213 3.771 3.960 0.041 0.000 0.246 26 G C -0.275 174.619 174.900 -0.010 0.000 0.984 26 G CA 0.088 45.191 45.100 0.006 0.000 0.633 26 G HN 0.707 nan 8.290 nan 0.000 0.525 27 D N 0.288 120.687 120.400 -0.002 0.000 2.400 27 D HA 0.527 5.191 4.640 0.041 0.000 0.238 27 D C 0.760 177.020 176.300 -0.066 0.000 1.157 27 D CA 0.497 54.482 54.000 -0.024 0.000 0.889 27 D CB 0.723 41.534 40.800 0.019 0.000 1.199 27 D HN 0.371 nan 8.370 nan 0.000 0.436 28 I N 1.587 122.071 120.570 -0.143 0.000 2.466 28 I HA 0.379 4.573 4.170 0.041 0.000 0.289 28 I C -0.258 175.715 176.117 -0.241 0.000 1.026 28 I CA -0.873 60.275 61.300 -0.253 0.000 1.078 28 I CB 1.672 39.375 38.000 -0.494 0.000 1.249 28 I HN 0.093 nan 8.210 nan 0.000 0.429 29 V N 1.747 121.541 119.914 -0.200 0.000 3.160 29 V HA 0.618 4.762 4.120 0.041 0.000 0.310 29 V C -0.959 175.013 176.094 -0.203 0.000 1.181 29 V CA -0.878 61.312 62.300 -0.185 0.000 1.047 29 V CB 2.072 33.885 31.823 -0.017 0.000 1.068 29 V HN 0.405 nan 8.190 nan 0.000 0.441 30 F N 0.961 120.945 119.950 0.056 0.000 2.378 30 F HA 0.741 5.287 4.527 0.031 0.000 0.325 30 F C 0.392 176.223 175.800 0.052 0.000 1.097 30 F CA -0.984 57.067 58.000 0.085 0.000 1.079 30 F CB 1.281 40.303 39.000 0.037 0.000 1.240 30 F HN 0.320 nan 8.300 nan 0.000 0.519 31 I N 1.310 122.051 120.570 0.285 0.000 2.478 31 I HA 0.147 4.341 4.170 0.041 0.000 0.287 31 I C 0.275 176.413 176.117 0.034 0.000 1.042 31 I CA -0.222 61.099 61.300 0.036 0.000 1.067 31 I CB 2.151 39.994 38.000 -0.261 0.000 1.233 31 I HN 0.720 nan 8.210 nan 0.000 0.431 32 S N 6.133 121.814 115.700 -0.032 0.000 2.468 32 S HA 0.290 4.784 4.470 0.041 0.000 0.226 32 S C 0.777 175.352 174.600 -0.042 0.000 1.051 32 S CA -0.072 58.105 58.200 -0.038 0.000 0.943 32 S CB 0.438 63.593 63.200 -0.074 0.000 0.810 32 S HN 0.666 nan 8.310 nan 0.000 0.509 33 R N 1.105 121.562 120.500 -0.072 0.000 2.621 33 R HA 0.547 4.912 4.340 0.041 0.000 0.284 33 R C -1.901 174.430 176.300 0.051 0.000 0.998 33 R CA -0.619 55.478 56.100 -0.004 0.000 0.895 33 R CB 1.515 31.827 30.300 0.019 0.000 1.195 33 R HN 0.285 nan 8.270 nan 0.000 0.450 34 D N 1.957 122.404 120.400 0.079 0.000 2.185 34 D HA 0.283 4.947 4.640 0.041 0.000 0.247 34 D C -0.368 176.027 176.300 0.157 0.000 1.027 34 D CA -0.402 53.662 54.000 0.107 0.000 0.861 34 D CB 2.324 43.137 40.800 0.022 0.000 1.202 34 D HN 0.330 nan 8.370 nan 0.000 0.453 35 E N 0.779 121.086 120.200 0.179 0.000 2.299 35 E HA 0.250 4.625 4.350 0.041 0.000 0.265 35 E C -1.660 174.968 176.600 0.046 0.000 0.911 35 E CA -1.738 54.727 56.400 0.110 0.000 0.789 35 E CB 2.650 32.397 29.700 0.078 0.000 1.246 35 E HN 0.113 nan 8.360 nan 0.000 0.427 36 P HA -0.117 nan 4.420 nan 0.000 0.225 36 P C 1.204 178.493 177.300 -0.018 0.000 1.156 36 P CA 0.887 63.985 63.100 -0.004 0.000 0.787 36 P CB 0.170 31.868 31.700 -0.003 0.000 0.802 37 S N -0.438 115.260 115.700 -0.002 0.000 2.420 37 S HA -0.010 4.484 4.470 0.041 0.000 0.237 37 S C 1.733 176.296 174.600 -0.062 0.000 1.023 37 S CA 1.352 59.563 58.200 0.019 0.000 0.991 37 S CB -1.482 61.786 63.200 0.113 0.000 0.792 37 S HN 0.355 nan 8.310 nan 0.000 0.488 38 G N -0.983 107.752 108.800 -0.108 0.000 2.159 38 G HA2 -0.156 3.828 3.960 0.041 0.000 0.170 38 G HA3 -0.156 3.828 3.960 0.041 0.000 0.170 38 G C -0.384 174.272 174.900 -0.405 0.000 1.007 38 G CA -0.366 44.565 45.100 -0.283 0.000 0.672 38 G HN 0.456 nan 8.290 nan 0.000 0.507 39 W N 0.561 121.795 121.300 -0.112 0.000 2.627 39 W HA 0.760 5.416 4.660 -0.008 0.000 0.339 39 W C 0.281 176.917 176.519 0.195 0.000 1.058 39 W CA -0.768 56.557 57.345 -0.033 0.000 1.223 39 W CB 2.175 31.530 29.460 -0.174 0.000 1.389 39 W HN 0.106 nan 8.180 nan 0.000 0.541 40 S N 2.107 118.109 115.700 0.504 0.000 2.500 40 S HA 0.444 4.939 4.470 0.041 0.000 0.301 40 S C -1.342 173.366 174.600 0.179 0.000 1.092 40 S CA -0.701 57.675 58.200 0.293 0.000 1.030 40 S CB 0.956 64.159 63.200 0.004 0.000 1.031 40 S HN 0.360 nan 8.310 nan 0.000 0.483 41 L N 4.320 125.404 121.223 -0.232 0.000 2.295 41 L HA 0.624 4.989 4.340 0.041 0.000 0.288 41 L C 0.076 176.763 176.870 -0.304 0.000 1.079 41 L CA 0.142 54.575 54.840 -0.678 0.000 0.830 41 L CB -0.201 41.222 42.059 -1.059 0.000 1.200 41 L HN 0.714 nan 8.230 nan 0.000 0.438 42 A N 5.424 128.127 122.820 -0.195 0.000 2.312 42 A HA 0.688 5.033 4.320 0.041 0.000 0.328 42 A C -0.494 177.068 177.584 -0.036 0.000 1.158 42 A CA -0.701 51.300 52.037 -0.060 0.000 0.821 42 A CB 0.766 19.766 19.000 -0.000 0.000 1.170 42 A HN 0.654 nan 8.150 nan 0.000 0.490 43 K N 2.167 122.599 120.400 0.053 0.000 2.378 43 K HA 0.589 4.933 4.320 0.041 0.000 0.252 43 K C -0.779 175.895 176.600 0.124 0.000 0.931 43 K CA -0.589 55.751 56.287 0.089 0.000 0.794 43 K CB 1.168 33.746 32.500 0.130 0.000 1.181 43 K HN 0.748 nan 8.250 nan 0.000 0.425 44 L N 4.521 125.791 121.223 0.079 0.000 2.479 44 L HA 0.001 4.365 4.340 0.041 0.000 0.270 44 L C 1.625 178.548 176.870 0.088 0.000 1.236 44 L CA -0.019 54.846 54.840 0.041 0.000 0.823 44 L CB 0.240 42.317 42.059 0.029 0.000 1.098 44 L HN 0.726 nan 8.230 nan 0.000 0.500 45 L N 0.566 121.772 121.223 -0.027 0.000 2.141 45 L HA -0.164 4.201 4.340 0.041 0.000 0.209 45 L C 1.810 178.781 176.870 0.168 0.000 1.094 45 L CA 0.909 55.747 54.840 -0.003 0.000 0.763 45 L CB -0.480 41.478 42.059 -0.168 0.000 0.908 45 L HN 0.804 nan 8.230 nan 0.000 0.437 46 D N -0.502 119.950 120.400 0.086 0.000 2.349 46 D HA -0.007 4.657 4.640 0.041 0.000 0.224 46 D C 1.469 177.817 176.300 0.080 0.000 1.029 46 D CA 0.797 54.844 54.000 0.077 0.000 0.879 46 D CB 0.014 40.838 40.800 0.039 0.000 0.906 46 D HN 0.246 nan 8.370 nan 0.000 0.528 47 G N 0.249 109.112 108.800 0.104 0.000 2.148 47 G HA2 -0.363 3.621 3.960 0.041 0.000 0.254 47 G HA3 -0.363 3.621 3.960 0.041 0.000 0.254 47 G C 1.145 176.070 174.900 0.041 0.000 0.981 47 G CA 0.967 46.112 45.100 0.075 0.000 0.670 47 G HN 0.661 nan 8.290 nan 0.000 0.528 48 S N -1.186 114.536 115.700 0.037 0.000 2.436 48 S HA 0.292 4.787 4.470 0.041 0.000 0.228 48 S C 0.892 175.503 174.600 0.018 0.000 1.014 48 S CA 1.301 59.515 58.200 0.023 0.000 0.950 48 S CB 0.419 63.632 63.200 0.021 0.000 0.784 48 S HN 0.579 nan 8.310 nan 0.000 0.504 49 K N 0.545 120.958 120.400 0.022 0.000 2.464 49 K HA 0.513 4.857 4.320 0.041 0.000 0.253 49 K C -1.454 175.153 176.600 0.010 0.000 0.933 49 K CA -0.402 55.895 56.287 0.017 0.000 0.801 49 K CB 2.496 35.010 32.500 0.024 0.000 1.271 49 K HN 0.239 nan 8.250 nan 0.000 0.430 50 E N 0.941 121.135 120.200 -0.011 0.000 2.256 50 E HA 0.646 5.020 4.350 0.041 0.000 0.268 50 E C -1.202 175.357 176.600 -0.068 0.000 0.877 50 E CA -0.779 55.591 56.400 -0.050 0.000 0.757 50 E CB 1.869 31.522 29.700 -0.077 0.000 1.183 50 E HN 0.789 nan 8.360 nan 0.000 0.418 51 G N 2.851 111.589 108.800 -0.102 0.000 2.519 51 G HA2 0.263 4.248 3.960 0.041 0.000 0.292 51 G HA3 0.263 4.248 3.960 0.041 0.000 0.292 51 G C -1.895 172.964 174.900 -0.070 0.000 1.507 51 G CA -1.024 44.028 45.100 -0.080 0.000 0.806 51 G HN 0.423 nan 8.290 nan 0.000 0.523 52 W N 0.182 121.492 121.300 0.016 0.000 2.202 52 W HA 0.508 5.198 4.660 0.050 0.000 0.332 52 W C 0.725 177.343 176.519 0.165 0.000 1.263 52 W CA 0.093 57.460 57.345 0.037 0.000 1.223 52 W CB 1.568 30.930 29.460 -0.163 0.000 1.128 52 W HN 0.535 nan 8.180 nan 0.000 0.573 53 V N 0.760 120.960 119.914 0.477 0.000 3.078 53 V HA 0.637 4.782 4.120 0.041 0.000 0.311 53 V C -2.812 173.250 176.094 -0.054 0.000 1.138 53 V CA -3.590 58.779 62.300 0.115 0.000 1.007 53 V CB 1.907 33.736 31.823 0.010 0.000 1.045 53 V HN 0.285 nan 8.190 nan 0.000 0.432 54 P HA 0.229 nan 4.420 nan 0.000 0.265 54 P C 0.926 177.917 177.300 -0.515 0.000 1.222 54 P CA 0.399 62.918 63.100 -0.968 0.000 0.767 54 P CB 0.620 31.451 31.700 -1.447 0.000 0.801 55 T N 2.710 117.043 114.554 -0.369 0.000 2.778 55 T HA -0.251 4.123 4.350 0.041 0.000 0.269 55 T C 1.784 176.395 174.700 -0.148 0.000 1.050 55 T CA 2.081 64.061 62.100 -0.200 0.000 1.137 55 T CB -0.412 68.360 68.868 -0.160 0.000 0.860 55 T HN 0.432 nan 8.240 nan 0.000 0.468 56 A N 0.423 123.102 122.820 -0.235 0.000 1.972 56 A HA -0.074 4.270 4.320 0.041 0.000 0.219 56 A C 1.804 179.476 177.584 0.147 0.000 1.169 56 A CA 1.107 53.084 52.037 -0.101 0.000 0.635 56 A CB -0.708 18.159 19.000 -0.221 0.000 0.810 56 A HN 0.537 nan 8.150 nan 0.000 0.446 57 Y N -0.776 119.491 120.300 -0.055 0.000 2.583 57 Y HA 0.188 4.747 4.550 0.015 0.000 0.293 57 Y C 0.819 176.807 175.900 0.146 0.000 1.157 57 Y CA -0.226 57.944 58.100 0.116 0.000 1.315 57 Y CB -0.279 38.227 38.460 0.077 0.000 1.021 57 Y HN 0.184 nan 8.280 nan 0.000 0.536 58 M N 0.280 120.021 119.600 0.236 0.000 2.129 58 M HA 0.275 4.780 4.480 0.041 0.000 0.348 58 M C 0.080 176.574 176.300 0.324 0.000 1.116 58 M CA 0.060 55.499 55.300 0.232 0.000 1.022 58 M CB 1.431 34.070 32.600 0.064 0.000 1.599 58 M HN -0.091 nan 8.290 nan 0.000 0.449 59 T N 4.550 119.325 114.554 0.368 0.000 2.861 59 T HA 0.601 4.976 4.350 0.041 0.000 0.287 59 T C -2.684 172.136 174.700 0.199 0.000 1.003 59 T CA -1.716 60.559 62.100 0.292 0.000 0.977 59 T CB 1.688 70.655 68.868 0.165 0.000 0.996 59 T HN 0.280 nan 8.240 nan 0.000 0.448 60 P HA 0.013 nan 4.420 nan 0.000 0.263 60 P C -1.353 175.870 177.300 -0.130 0.000 1.175 60 P CA 0.040 62.929 63.100 -0.350 0.000 0.761 60 P CB -0.053 31.503 31.700 -0.240 0.000 0.794 61 Y N 4.239 124.365 120.300 -0.290 0.000 2.365 61 Y HA 0.316 4.898 4.550 0.053 0.000 0.340 61 Y C 0.014 175.838 175.900 -0.128 0.000 1.016 61 Y CA -0.030 57.975 58.100 -0.158 0.000 1.196 61 Y CB 0.585 38.959 38.460 -0.144 0.000 1.167 61 Y HN 0.108 nan 8.280 nan 0.000 0.509 62 K N 5.701 125.779 120.400 -0.536 0.000 2.579 62 K HA 0.181 4.526 4.320 0.041 0.000 0.250 62 K C -1.540 174.679 176.600 -0.634 0.000 0.952 62 K CA -0.635 55.334 56.287 -0.529 0.000 0.857 62 K CB 1.379 33.725 32.500 -0.256 0.000 1.123 62 K HN 0.815 nan 8.250 nan 0.000 0.433 63 D N 0.403 120.364 120.400 -0.732 0.000 2.294 63 D HA 0.106 4.770 4.640 0.041 0.000 0.250 63 D C 1.059 177.220 176.300 -0.232 0.000 1.058 63 D CA -0.032 53.699 54.000 -0.448 0.000 0.950 63 D CB 1.429 41.996 40.800 -0.389 0.000 1.158 63 D HN 0.468 nan 8.370 nan 0.000 0.453 64 T N 0.181 114.651 114.554 -0.140 0.000 3.129 64 T HA 0.083 4.457 4.350 0.041 0.000 0.251 64 T C 1.163 175.821 174.700 -0.069 0.000 1.117 64 T CA 0.371 62.414 62.100 -0.094 0.000 1.034 64 T CB -0.061 68.767 68.868 -0.066 0.000 0.968 64 T HN 0.356 nan 8.240 nan 0.000 0.526 65 R N 0.544 121.004 120.500 -0.067 0.000 2.297 65 R HA 0.280 4.644 4.340 0.041 0.000 0.197 65 R C 1.286 177.559 176.300 -0.046 0.000 0.943 65 R CA 0.205 56.279 56.100 -0.042 0.000 1.038 65 R CB 0.002 30.288 30.300 -0.022 0.000 0.957 65 R HN 0.272 nan 8.270 nan 0.000 0.484 66 N N 0.334 118.990 118.700 -0.073 0.000 2.336 66 N HA -0.052 4.713 4.740 0.041 0.000 0.189 66 N C 0.566 176.041 175.510 -0.057 0.000 1.113 66 N CA 0.814 53.823 53.050 -0.068 0.000 0.858 66 N CB 0.592 39.015 38.487 -0.107 0.000 0.970 66 N HN 0.180 nan 8.380 nan 0.000 0.471 67 T N -1.682 112.839 114.554 -0.055 0.000 3.327 67 T HA 0.381 4.755 4.350 0.041 0.000 0.241 67 T C 0.056 174.737 174.700 -0.032 0.000 0.907 67 T CA -0.331 61.742 62.100 -0.046 0.000 0.931 67 T CB -0.588 68.250 68.868 -0.049 0.000 1.112 67 T HN -0.296 nan 8.240 nan 0.000 0.589 68 V N 2.541 122.439 119.914 -0.027 0.000 2.789 68 V HA 0.367 4.511 4.120 0.041 0.000 0.311 68 V C -1.206 174.879 176.094 -0.015 0.000 1.073 68 V CA -1.775 60.514 62.300 -0.019 0.000 0.921 68 V CB 2.300 34.113 31.823 -0.016 0.000 1.009 68 V HN 0.205 nan 8.190 nan 0.000 0.426 69 P HA -0.103 nan 4.420 nan 0.000 0.211 69 P C 1.024 178.320 177.300 -0.006 0.000 1.181 69 P CA 1.102 64.197 63.100 -0.009 0.000 0.929 69 P CB 0.125 31.821 31.700 -0.007 0.000 0.789 70 V N 0.000 119.911 119.914 -0.004 0.000 0.000 70 V HA 0.000 4.144 4.120 0.041 0.000 0.000 70 V CA 0.000 62.299 62.300 -0.001 0.000 0.000 70 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 70 V HN 0.000 nan 8.190 nan 0.000 0.000