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 2wri_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 V N 3.125 123.002 119.914 -0.063 0.000 2.450 2 V HA 0.169 4.289 4.120 0.000 0.000 0.264 2 V C -0.146 175.870 176.094 -0.131 0.000 0.996 2 V CA 0.799 63.025 62.300 -0.124 0.000 1.138 2 V CB -0.516 31.202 31.823 -0.174 0.000 1.051 2 V HN 0.783 nan 8.190 nan 0.000 0.470 3 K N 6.745 127.074 120.400 -0.118 0.000 2.211 3 K HA 0.497 4.817 4.320 0.000 0.000 0.275 3 K C -0.267 176.257 176.600 -0.127 0.000 1.024 3 K CA -0.604 55.625 56.287 -0.098 0.000 0.887 3 K CB 1.914 34.378 32.500 -0.061 0.000 1.084 3 K HN 0.674 nan 8.250 nan 0.000 0.463 4 I N 6.300 126.802 120.570 -0.112 0.000 2.293 4 I HA 0.041 4.211 4.170 0.000 0.000 0.299 4 I C 0.922 176.993 176.117 -0.077 0.000 1.153 4 I CA 0.053 61.285 61.300 -0.115 0.000 1.302 4 I CB -0.334 37.621 38.000 -0.074 0.000 1.460 4 I HN 0.571 nan 8.210 nan 0.000 0.552 5 R N 4.905 125.359 120.500 -0.076 0.000 3.234 5 R HA 0.745 5.085 4.340 0.000 0.000 0.223 5 R C -1.256 175.021 176.300 -0.038 0.000 1.644 5 R CA -0.964 55.105 56.100 -0.052 0.000 1.009 5 R CB 0.725 31.004 30.300 -0.035 0.000 1.959 5 R HN 0.136 nan 8.270 nan 0.000 0.534 6 L N 0.245 121.463 121.223 -0.007 0.000 2.325 6 L HA 0.646 4.986 4.340 0.000 0.000 0.278 6 L C -0.939 175.991 176.870 0.100 0.000 1.023 6 L CA -0.456 54.422 54.840 0.064 0.000 0.811 6 L CB 1.731 43.817 42.059 0.045 0.000 1.249 6 L HN 0.883 nan 8.230 nan 0.000 0.431 7 A N 4.091 126.947 122.820 0.060 0.000 2.330 7 A HA 0.686 5.006 4.320 0.000 0.000 0.313 7 A C -0.530 176.811 177.584 -0.406 0.000 1.124 7 A CA -0.692 51.243 52.037 -0.169 0.000 0.774 7 A CB 0.883 19.734 19.000 -0.248 0.000 1.198 7 A HN 0.645 nan 8.150 nan 0.000 0.465 8 R N 2.384 122.604 120.500 -0.468 0.000 2.254 8 R HA 0.596 4.936 4.340 0.000 0.000 0.318 8 R C -1.069 174.946 176.300 -0.475 0.000 1.031 8 R CA -0.027 55.696 56.100 -0.629 0.000 0.905 8 R CB 0.311 30.312 30.300 -0.498 0.000 1.050 8 R HN 0.653 nan 8.270 nan 0.000 0.456 9 F N 1.280 121.153 119.950 -0.127 0.000 3.162 9 F HA 0.501 5.028 4.527 0.000 0.000 0.171 9 F C 1.523 177.286 175.800 -0.061 0.000 1.616 9 F CA 0.253 58.222 58.000 -0.051 0.000 0.939 9 F CB -0.685 38.321 39.000 0.010 0.000 1.924 9 F HN 0.763 nan 8.300 nan 0.000 0.267 10 G N 0.481 109.392 108.800 0.184 0.000 2.582 10 G HA2 -0.155 3.805 3.960 0.000 0.000 0.288 10 G HA3 -0.155 3.805 3.960 0.000 0.000 0.288 10 G C -0.207 174.684 174.900 -0.014 0.000 1.247 10 G CA 0.211 45.297 45.100 -0.023 0.000 0.972 10 G HN 0.825 nan 8.290 nan 0.000 0.557 11 S N -0.785 114.908 115.700 -0.013 0.000 2.874 11 S HA 0.657 5.127 4.470 0.000 0.000 0.318 11 S C 0.041 174.643 174.600 0.003 0.000 1.109 11 S CA -0.198 57.998 58.200 -0.005 0.000 0.878 11 S CB 1.744 64.939 63.200 -0.007 0.000 1.307 11 S HN 0.880 nan 8.310 nan 0.000 0.592 12 K N 0.162 120.560 120.400 -0.002 0.000 2.202 12 K HA 0.103 4.423 4.320 0.000 0.000 0.264 12 K C -0.179 176.437 176.600 0.026 0.000 1.010 12 K CA -0.007 56.250 56.287 -0.049 0.000 0.940 12 K CB 0.007 32.476 32.500 -0.052 0.000 0.983 12 K HN 0.713 nan 8.250 nan 0.000 0.475 13 H N 0.037 119.126 119.070 0.031 0.000 3.056 13 H HA -0.235 4.321 4.556 0.000 0.000 0.281 13 H C -0.477 174.882 175.328 0.051 0.000 1.097 13 H CA 1.486 57.556 56.048 0.037 0.000 1.182 13 H CB -1.025 28.753 29.762 0.027 0.000 1.312 13 H HN 0.612 nan 8.280 nan 0.000 0.338 14 N N -0.143 118.641 118.700 0.141 0.000 2.646 14 N HA 0.196 4.936 4.740 0.000 0.000 0.303 14 N C -2.942 172.715 175.510 0.246 0.000 1.921 14 N CA -1.376 51.777 53.050 0.172 0.000 0.872 14 N CB 0.726 39.286 38.487 0.121 0.000 1.327 14 N HN -0.065 nan 8.380 nan 0.000 0.492 15 P HA -0.010 nan 4.420 nan 0.000 0.263 15 P C -1.037 176.336 177.300 0.123 0.000 1.168 15 P CA 0.852 63.994 63.100 0.070 0.000 0.759 15 P CB 0.256 32.014 31.700 0.097 0.000 0.782 16 H N 1.354 120.323 119.070 -0.168 0.000 3.277 16 H HA 0.336 4.892 4.556 0.000 0.000 0.329 16 H C -0.807 174.467 175.328 -0.090 0.000 1.034 16 H CA -0.221 55.811 56.048 -0.026 0.000 1.530 16 H CB 0.103 29.888 29.762 0.038 0.000 1.837 16 H HN 0.305 nan 8.280 nan 0.000 0.493 17 Y N 1.137 121.513 120.300 0.127 0.000 2.354 17 Y HA 0.466 5.016 4.550 0.000 0.000 0.322 17 Y C 0.691 176.680 175.900 0.149 0.000 1.253 17 Y CA -0.654 57.506 58.100 0.100 0.000 1.272 17 Y CB 1.072 39.636 38.460 0.175 0.000 1.255 17 Y HN 0.360 nan 8.280 nan 0.000 0.500 18 R N 2.507 123.117 120.500 0.183 0.000 2.409 18 R HA 0.441 4.781 4.340 0.000 0.000 0.313 18 R C -1.501 174.853 176.300 0.090 0.000 0.953 18 R CA -0.662 55.550 56.100 0.186 0.000 0.849 18 R CB 0.529 30.956 30.300 0.212 0.000 1.171 18 R HN 0.577 nan 8.270 nan 0.000 0.458 19 I N 5.955 126.571 120.570 0.077 0.000 2.389 19 I HA 0.084 4.254 4.170 0.000 0.000 0.295 19 I C 0.080 176.144 176.117 -0.087 0.000 1.117 19 I CA 0.193 61.487 61.300 -0.011 0.000 1.317 19 I CB 0.235 38.216 38.000 -0.032 0.000 1.431 19 I HN 0.293 nan 8.210 nan 0.000 0.521 20 V N 7.841 127.675 119.914 -0.133 0.000 2.823 20 V HA 0.500 4.620 4.120 0.000 0.000 0.312 20 V C -0.725 175.246 176.094 -0.204 0.000 1.072 20 V CA -0.776 61.372 62.300 -0.253 0.000 0.937 20 V CB 2.864 34.433 31.823 -0.423 0.000 1.013 20 V HN 0.415 nan 8.190 nan 0.000 0.430 21 V N 6.613 126.370 119.914 -0.262 0.000 2.348 21 V HA 0.723 4.843 4.120 0.000 0.000 0.270 21 V C -0.048 175.865 176.094 -0.302 0.000 1.037 21 V CA 0.853 62.934 62.300 -0.365 0.000 0.872 21 V CB 0.907 32.284 31.823 -0.743 0.000 1.002 21 V HN 1.180 nan 8.190 nan 0.000 0.464 22 T N 4.203 118.637 114.554 -0.200 0.000 2.906 22 T HA 0.323 4.673 4.350 0.000 0.000 0.295 22 T C -0.744 173.893 174.700 -0.105 0.000 1.075 22 T CA -0.623 61.415 62.100 -0.102 0.000 1.005 22 T CB 1.656 70.526 68.868 0.005 0.000 1.136 22 T HN 0.865 nan 8.240 nan 0.000 0.498 23 D N 1.450 121.811 120.400 -0.065 0.000 2.423 23 D HA 0.227 4.867 4.640 0.000 0.000 0.238 23 D C 1.327 177.605 176.300 -0.036 0.000 1.142 23 D CA 0.371 54.339 54.000 -0.054 0.000 0.884 23 D CB 1.535 42.319 40.800 -0.026 0.000 1.199 23 D HN 0.664 nan 8.370 nan 0.000 0.438 24 A N 5.046 127.845 122.820 -0.035 0.000 1.902 24 A HA -0.182 4.138 4.320 0.000 0.000 0.217 24 A C 1.933 179.510 177.584 -0.011 0.000 1.181 24 A CA 1.100 53.123 52.037 -0.024 0.000 0.623 24 A CB -0.236 18.750 19.000 -0.023 0.000 0.818 24 A HN 0.713 nan 8.150 nan 0.000 0.443 25 R N -0.526 119.969 120.500 -0.008 0.000 2.343 25 R HA 0.073 4.413 4.340 0.000 0.000 0.202 25 R C 0.397 176.699 176.300 0.004 0.000 1.023 25 R CA -0.041 56.058 56.100 -0.001 0.000 1.084 25 R CB -0.062 30.238 30.300 -0.001 0.000 0.956 25 R HN 0.325 nan 8.270 nan 0.000 0.478 26 R N 1.806 122.310 120.500 0.006 0.000 2.517 26 R HA 0.182 4.522 4.340 0.000 0.000 0.250 26 R C 0.526 176.835 176.300 0.016 0.000 1.213 26 R CA -0.262 55.847 56.100 0.015 0.000 1.146 26 R CB 0.378 30.692 30.300 0.025 0.000 1.279 26 R HN 0.066 nan 8.270 nan 0.000 0.597 27 K N 0.104 120.517 120.400 0.022 0.000 2.106 27 K HA 0.282 4.602 4.320 0.000 0.000 0.246 27 K C 0.873 177.490 176.600 0.029 0.000 0.987 27 K CA -0.636 55.664 56.287 0.022 0.000 0.904 27 K CB 1.485 33.998 32.500 0.022 0.000 1.071 27 K HN 0.408 nan 8.250 nan 0.000 0.453 28 R N 0.292 120.807 120.500 0.025 0.000 2.113 28 R HA -0.189 4.151 4.340 0.000 0.000 0.244 28 R C -0.048 176.265 176.300 0.023 0.000 1.142 28 R CA 2.461 58.574 56.100 0.022 0.000 0.953 28 R CB -0.054 30.256 30.300 0.017 0.000 0.860 28 R HN 0.700 nan 8.270 nan 0.000 0.438 29 D N -0.532 119.890 120.400 0.038 0.000 2.643 29 D HA 0.212 4.852 4.640 0.000 0.000 0.244 29 D C 0.065 176.428 176.300 0.105 0.000 1.257 29 D CA 0.167 54.217 54.000 0.082 0.000 0.831 29 D CB 0.842 41.716 40.800 0.123 0.000 1.043 29 D HN 0.387 nan 8.370 nan 0.000 0.488 30 G N 0.069 108.910 108.800 0.070 0.000 2.509 30 G HA2 0.159 4.119 3.960 0.000 0.000 0.269 30 G HA3 0.159 4.119 3.960 0.000 0.000 0.269 30 G C 0.013 174.919 174.900 0.011 0.000 1.416 30 G CA -0.692 44.431 45.100 0.037 0.000 1.052 30 G HN 0.098 nan 8.290 nan 0.000 0.542 31 K N -0.148 120.245 120.400 -0.012 0.000 2.451 31 K HA 0.139 4.459 4.320 0.000 0.000 0.280 31 K C -0.775 175.868 176.600 0.072 0.000 1.020 31 K CA 0.007 56.269 56.287 -0.043 0.000 1.008 31 K CB -0.003 32.490 32.500 -0.012 0.000 0.917 31 K HN 0.542 nan 8.250 nan 0.000 0.478 32 Y N 2.859 123.190 120.300 0.052 0.000 2.364 32 Y HA 0.334 4.884 4.550 0.000 0.000 0.340 32 Y C 0.775 176.689 175.900 0.022 0.000 0.975 32 Y CA -1.674 56.444 58.100 0.031 0.000 1.089 32 Y CB 0.796 39.287 38.460 0.053 0.000 1.192 32 Y HN 0.333 nan 8.280 nan 0.000 0.454 33 I N 1.171 121.853 120.570 0.186 0.000 2.502 33 I HA -0.162 4.008 4.170 0.000 0.000 0.258 33 I C 0.552 176.747 176.117 0.130 0.000 1.172 33 I CA 1.508 62.867 61.300 0.099 0.000 1.430 33 I CB -1.284 36.671 38.000 -0.075 0.000 1.086 33 I HN 0.934 nan 8.210 nan 0.000 0.440 34 E N 0.470 120.694 120.200 0.039 0.000 3.260 34 E HA 0.038 4.388 4.350 0.000 0.000 0.328 34 E C -0.836 175.592 176.600 -0.286 0.000 1.112 34 E CA -0.457 55.935 56.400 -0.013 0.000 0.898 34 E CB 1.025 30.833 29.700 0.180 0.000 1.191 34 E HN 0.123 nan 8.360 nan 0.000 0.480 35 K N 5.006 125.195 120.400 -0.351 0.000 2.218 35 K HA 0.384 4.704 4.320 0.000 0.000 0.276 35 K C 0.715 177.265 176.600 -0.084 0.000 1.022 35 K CA -0.050 56.041 56.287 -0.327 0.000 0.946 35 K CB 0.449 32.848 32.500 -0.169 0.000 1.000 35 K HN 0.530 nan 8.250 nan 0.000 0.468 36 I N -0.128 120.404 120.570 -0.063 0.000 4.050 36 I HA 0.443 4.613 4.170 0.000 0.000 0.328 36 I C -0.036 176.049 176.117 -0.053 0.000 1.439 36 I CA -0.664 60.627 61.300 -0.015 0.000 1.099 36 I CB 0.985 39.011 38.000 0.044 0.000 1.469 36 I HN 0.691 nan 8.210 nan 0.000 0.572 37 G N 1.515 110.284 108.800 -0.052 0.000 2.340 37 G HA2 0.391 4.351 3.960 0.000 0.000 0.300 37 G HA3 0.391 4.351 3.960 0.000 0.000 0.300 37 G C -1.931 172.979 174.900 0.016 0.000 1.488 37 G CA -0.498 44.528 45.100 -0.123 0.000 0.878 37 G HN 0.328 nan 8.290 nan 0.000 0.618 38 Y N -1.085 119.260 120.300 0.075 0.000 2.605 38 Y HA 0.904 5.454 4.550 0.000 0.000 0.343 38 Y C -1.126 174.884 175.900 0.184 0.000 1.036 38 Y CA -2.860 55.325 58.100 0.141 0.000 1.065 38 Y CB 1.881 40.430 38.460 0.149 0.000 1.288 38 Y HN 1.088 nan 8.280 nan 0.000 0.481 39 Y N 1.260 121.768 120.300 0.348 0.000 2.399 39 Y HA 0.434 4.984 4.550 0.000 0.000 0.327 39 Y C -1.988 174.034 175.900 0.204 0.000 1.111 39 Y CA -1.549 56.680 58.100 0.215 0.000 1.047 39 Y CB 1.808 40.322 38.460 0.090 0.000 1.259 39 Y HN 0.835 nan 8.280 nan 0.000 0.434 40 D N 8.975 129.134 120.400 -0.401 0.000 2.473 40 D HA 0.330 4.970 4.640 0.000 0.000 0.226 40 D C -1.844 174.038 176.300 -0.697 0.000 1.089 40 D CA -2.595 51.096 54.000 -0.516 0.000 0.883 40 D CB 1.712 42.384 40.800 -0.214 0.000 1.029 40 D HN 0.408 nan 8.370 nan 0.000 0.517 41 P HA -0.168 nan 4.420 nan 0.000 0.218 41 P C 0.678 177.889 177.300 -0.148 0.000 1.146 41 P CA 0.843 63.670 63.100 -0.455 0.000 0.813 41 P CB 0.345 32.011 31.700 -0.058 0.000 0.778 42 R N -0.302 120.111 120.500 -0.146 0.000 2.359 42 R HA 0.122 4.463 4.340 0.000 0.000 0.231 42 R C 0.294 176.529 176.300 -0.109 0.000 0.913 42 R CA -0.298 55.749 56.100 -0.088 0.000 1.075 42 R CB -0.255 30.021 30.300 -0.039 0.000 1.087 42 R HN 0.012 nan 8.270 nan 0.000 0.515 43 K N 1.008 121.347 120.400 -0.101 0.000 3.356 43 K HA -0.156 4.164 4.320 0.000 0.000 0.270 43 K C 0.235 176.798 176.600 -0.062 0.000 0.901 43 K CA 1.318 57.539 56.287 -0.110 0.000 0.688 43 K CB -1.881 30.261 32.500 -0.597 0.000 1.460 43 K HN 0.371 nan 8.250 nan 0.000 0.458 44 T N -2.428 112.130 114.554 0.006 0.000 3.332 44 T HA 0.267 4.617 4.350 0.000 0.000 0.246 44 T C 0.153 174.890 174.700 0.062 0.000 0.943 44 T CA 0.123 62.238 62.100 0.025 0.000 0.922 44 T CB 0.387 69.283 68.868 0.047 0.000 1.086 44 T HN 0.394 nan 8.240 nan 0.000 0.590 45 T N 0.648 115.254 114.554 0.086 0.000 3.230 45 T HA 0.286 4.636 4.350 0.000 0.000 0.390 45 T C -2.399 172.411 174.700 0.182 0.000 1.761 45 T CA -0.774 61.394 62.100 0.113 0.000 1.129 45 T CB 1.491 70.429 68.868 0.117 0.000 1.583 45 T HN -0.138 nan 8.240 nan 0.000 0.480 46 P HA -0.077 nan 4.420 nan 0.000 0.218 46 P C 0.058 177.554 177.300 0.327 0.000 1.152 46 P CA 1.334 64.561 63.100 0.213 0.000 0.857 46 P CB 0.007 31.790 31.700 0.139 0.000 0.787 47 D N 0.091 120.648 120.400 0.261 0.000 2.557 47 D HA 0.037 4.678 4.640 0.000 0.000 0.236 47 D C 1.035 177.508 176.300 0.288 0.000 1.154 47 D CA -0.319 53.825 54.000 0.240 0.000 0.985 47 D CB -0.396 40.540 40.800 0.227 0.000 1.010 47 D HN 0.450 nan 8.370 nan 0.000 0.516 48 W N 1.619 123.003 121.300 0.139 0.000 3.256 48 W HA 0.307 4.967 4.660 0.000 0.000 0.269 48 W C -0.479 176.159 176.519 0.199 0.000 1.310 48 W CA -0.402 57.001 57.345 0.096 0.000 1.673 48 W CB -0.176 29.294 29.460 0.017 0.000 1.115 48 W HN 0.039 nan 8.180 nan 0.000 0.686 49 L N 1.183 122.236 121.223 -0.283 0.000 2.905 49 L HA 0.411 4.751 4.340 0.000 0.000 0.260 49 L C -1.149 175.504 176.870 -0.361 0.000 0.933 49 L CA -0.796 53.866 54.840 -0.296 0.000 1.034 49 L CB 1.133 42.818 42.059 -0.624 0.000 1.550 49 L HN -0.048 nan 8.230 nan 0.000 0.480 50 K N 3.519 123.611 120.400 -0.513 0.000 2.444 50 K HA 0.964 5.284 4.320 0.000 0.000 0.252 50 K C -1.953 174.360 176.600 -0.479 0.000 0.993 50 K CA -0.734 55.223 56.287 -0.550 0.000 0.847 50 K CB 2.531 34.568 32.500 -0.772 0.000 1.340 50 K HN 0.447 nan 8.250 nan 0.000 0.446 51 V N 1.623 121.348 119.914 -0.315 0.000 2.950 51 V HA 0.086 4.206 4.120 0.000 0.000 0.295 51 V C -1.621 174.380 176.094 -0.155 0.000 1.297 51 V CA -0.977 61.191 62.300 -0.219 0.000 0.962 51 V CB 1.959 33.678 31.823 -0.174 0.000 1.081 51 V HN 0.902 nan 8.190 nan 0.000 0.432 52 D N 3.045 123.376 120.400 -0.116 0.000 2.453 52 D HA 0.233 4.873 4.640 0.000 0.000 0.223 52 D C 1.227 177.484 176.300 -0.072 0.000 1.183 52 D CA 0.220 54.170 54.000 -0.082 0.000 0.933 52 D CB 1.343 42.110 40.800 -0.056 0.000 1.038 52 D HN 0.437 nan 8.370 nan 0.000 0.513 53 V N 2.484 122.349 119.914 -0.082 0.000 2.231 53 V HA -0.281 3.840 4.120 0.000 0.000 0.250 53 V C 2.040 178.091 176.094 -0.072 0.000 1.058 53 V CA 1.399 63.648 62.300 -0.086 0.000 1.022 53 V CB -0.731 31.043 31.823 -0.081 0.000 0.640 53 V HN 0.383 nan 8.190 nan 0.000 0.445 54 E N 0.450 120.612 120.200 -0.063 0.000 2.103 54 E HA -0.286 4.064 4.350 0.000 0.000 0.229 54 E C 2.402 178.969 176.600 -0.056 0.000 1.061 54 E CA 2.536 58.900 56.400 -0.060 0.000 0.916 54 E CB -0.521 29.139 29.700 -0.066 0.000 0.806 54 E HN 0.591 nan 8.360 nan 0.000 0.489 55 R N -0.075 120.387 120.500 -0.064 0.000 2.070 55 R HA -0.059 4.281 4.340 0.000 0.000 0.232 55 R C 2.393 178.714 176.300 0.036 0.000 1.138 55 R CA 1.274 57.329 56.100 -0.075 0.000 0.936 55 R CB -1.318 28.940 30.300 -0.070 0.000 0.839 55 R HN 0.297 nan 8.270 nan 0.000 0.429 56 A N 1.851 124.713 122.820 0.070 0.000 1.985 56 A HA -0.283 4.037 4.320 0.000 0.000 0.223 56 A C 2.314 179.931 177.584 0.055 0.000 1.189 56 A CA 2.103 54.200 52.037 0.099 0.000 0.658 56 A CB -0.528 18.459 19.000 -0.021 0.000 0.820 56 A HN 0.334 nan 8.150 nan 0.000 0.464 57 R N -2.434 118.054 120.500 -0.020 0.000 2.062 57 R HA -0.120 4.220 4.340 0.000 0.000 0.231 57 R C 2.236 178.530 176.300 -0.009 0.000 1.136 57 R CA 1.548 57.614 56.100 -0.057 0.000 0.948 57 R CB -0.779 29.475 30.300 -0.076 0.000 0.845 57 R HN 0.710 nan 8.270 nan 0.000 0.430 58 Y N 0.676 120.898 120.300 -0.130 0.000 2.002 58 Y HA -0.365 4.185 4.550 0.000 0.000 0.268 58 Y C 2.034 177.870 175.900 -0.106 0.000 1.177 58 Y CA 1.783 59.770 58.100 -0.188 0.000 1.111 58 Y CB -0.845 37.399 38.460 -0.359 0.000 0.952 58 Y HN 0.115 nan 8.280 nan 0.000 0.491 59 W N 0.413 121.772 121.300 0.098 0.000 2.302 59 W HA -0.317 4.343 4.660 0.000 0.000 0.320 59 W C 2.540 178.976 176.519 -0.138 0.000 1.241 59 W CA 1.327 58.658 57.345 -0.022 0.000 1.264 59 W CB -0.657 28.852 29.460 0.082 0.000 1.154 59 W HN 0.171 nan 8.180 nan 0.000 0.483 60 L N 0.270 121.578 121.223 0.142 0.000 2.079 60 L HA -0.224 4.116 4.340 0.000 0.000 0.210 60 L C 2.372 179.233 176.870 -0.016 0.000 1.081 60 L CA 1.576 56.443 54.840 0.046 0.000 0.752 60 L CB -0.987 41.067 42.059 -0.008 0.000 0.896 60 L HN -0.005 nan 8.230 nan 0.000 0.433 61 S N -0.599 115.042 115.700 -0.098 0.000 2.906 61 S HA 0.077 4.547 4.470 0.000 0.000 0.234 61 S C 0.735 175.216 174.600 -0.197 0.000 0.973 61 S CA 0.324 58.437 58.200 -0.145 0.000 1.036 61 S CB -0.377 62.716 63.200 -0.178 0.000 0.798 61 S HN 0.296 nan 8.310 nan 0.000 0.498 62 V N -4.773 115.064 119.914 -0.129 0.000 3.663 62 V HA 0.715 4.835 4.120 0.000 0.000 0.353 62 V C 0.825 176.927 176.094 0.014 0.000 1.551 62 V CA -0.290 61.958 62.300 -0.087 0.000 1.331 62 V CB -0.405 31.329 31.823 -0.147 0.000 1.059 62 V HN 0.728 nan 8.190 nan 0.000 0.502 63 G N 0.312 109.120 108.800 0.013 0.000 2.135 63 G HA2 0.153 4.113 3.960 0.000 0.000 0.183 63 G HA3 0.153 4.113 3.960 0.000 0.000 0.183 63 G C 0.320 175.232 174.900 0.020 0.000 1.004 63 G CA 0.037 45.148 45.100 0.019 0.000 0.677 63 G HN 1.898 nan 8.290 nan 0.000 0.512 64 A N 0.143 122.987 122.820 0.040 0.000 2.450 64 A HA 0.644 4.964 4.320 0.000 0.000 0.255 64 A C 0.444 178.034 177.584 0.009 0.000 1.096 64 A CA 0.247 52.292 52.037 0.013 0.000 0.778 64 A CB 0.407 19.447 19.000 0.066 0.000 1.031 64 A HN 0.302 nan 8.150 nan 0.000 0.494 65 Q N 3.185 122.975 119.800 -0.016 0.000 2.571 65 Q HA 0.289 4.629 4.340 0.000 0.000 0.243 65 Q C -2.595 173.400 176.000 -0.008 0.000 1.055 65 Q CA -1.885 53.916 55.803 -0.003 0.000 0.815 65 Q CB 1.450 30.181 28.738 -0.012 0.000 1.151 65 Q HN 0.592 nan 8.270 nan 0.000 0.519 66 P HA 0.004 nan 4.420 nan 0.000 0.268 66 P C -0.092 177.204 177.300 -0.006 0.000 1.205 66 P CA 0.042 63.149 63.100 0.011 0.000 0.771 66 P CB 0.847 32.589 31.700 0.070 0.000 0.858 67 T N 1.774 116.313 114.554 -0.027 0.000 2.748 67 T HA -0.002 4.348 4.350 0.000 0.000 0.304 67 T C 1.318 175.994 174.700 -0.041 0.000 1.041 67 T CA -0.128 61.950 62.100 -0.036 0.000 1.033 67 T CB 0.195 69.034 68.868 -0.048 0.000 0.995 67 T HN 0.415 nan 8.240 nan 0.000 0.536 68 D N 0.831 121.203 120.400 -0.046 0.000 2.078 68 D HA -0.103 4.537 4.640 0.000 0.000 0.193 68 D C 2.269 178.526 176.300 -0.071 0.000 0.990 68 D CA 1.561 55.528 54.000 -0.054 0.000 0.827 68 D CB -0.524 40.246 40.800 -0.049 0.000 0.975 68 D HN 0.645 nan 8.370 nan 0.000 0.451 69 T N -0.396 114.108 114.554 -0.083 0.000 3.098 69 T HA 0.065 4.415 4.350 0.000 0.000 0.266 69 T C 1.540 176.144 174.700 -0.160 0.000 1.145 69 T CA 1.210 63.239 62.100 -0.120 0.000 1.092 69 T CB -0.030 68.762 68.868 -0.127 0.000 0.908 69 T HN 0.117 nan 8.240 nan 0.000 0.526 70 A N 1.504 124.254 122.820 -0.117 0.000 1.850 70 A HA 0.174 4.494 4.320 0.000 0.000 0.212 70 A C 2.348 179.891 177.584 -0.067 0.000 1.208 70 A CA 1.226 53.196 52.037 -0.113 0.000 0.609 70 A CB -0.736 18.222 19.000 -0.070 0.000 0.860 70 A HN 0.533 nan 8.150 nan 0.000 0.448 71 R N -0.058 120.435 120.500 -0.012 0.000 2.112 71 R HA -0.244 4.096 4.340 0.000 0.000 0.242 71 R C 2.433 178.748 176.300 0.025 0.000 1.137 71 R CA 2.098 58.241 56.100 0.072 0.000 0.944 71 R CB -0.465 29.836 30.300 0.003 0.000 0.857 71 R HN 0.524 nan 8.270 nan 0.000 0.435 72 R N 0.536 121.000 120.500 -0.059 0.000 2.159 72 R HA -0.224 4.116 4.340 0.000 0.000 0.252 72 R C 2.192 178.451 176.300 -0.069 0.000 1.144 72 R CA 2.339 58.395 56.100 -0.073 0.000 0.961 72 R CB -0.491 29.753 30.300 -0.093 0.000 0.877 72 R HN 0.412 nan 8.270 nan 0.000 0.444 73 L N 0.222 121.366 121.223 -0.132 0.000 2.095 73 L HA -0.098 4.242 4.340 0.000 0.000 0.204 73 L C 2.627 179.442 176.870 -0.092 0.000 1.080 73 L CA 0.564 55.294 54.840 -0.182 0.000 0.759 73 L CB -0.287 41.551 42.059 -0.367 0.000 0.914 73 L HN 0.265 nan 8.230 nan 0.000 0.439 74 L N -0.189 121.020 121.223 -0.024 0.000 2.012 74 L HA -0.276 4.064 4.340 0.000 0.000 0.210 74 L C 2.951 179.889 176.870 0.113 0.000 1.073 74 L CA 1.403 56.259 54.840 0.027 0.000 0.748 74 L CB -0.334 41.783 42.059 0.097 0.000 0.891 74 L HN 0.268 nan 8.230 nan 0.000 0.431 75 R N -0.134 120.538 120.500 0.287 0.000 2.070 75 R HA -0.257 4.083 4.340 0.000 0.000 0.232 75 R C 2.260 178.635 176.300 0.126 0.000 1.138 75 R CA 2.021 58.332 56.100 0.351 0.000 0.936 75 R CB -0.450 29.951 30.300 0.169 0.000 0.839 75 R HN 0.381 nan 8.270 nan 0.000 0.429 76 Q N -0.295 119.534 119.800 0.048 0.000 2.404 76 Q HA -0.209 4.131 4.340 0.000 0.000 0.214 76 Q C 1.504 177.490 176.000 -0.024 0.000 0.992 76 Q CA 1.669 57.477 55.803 0.010 0.000 0.899 76 Q CB -0.052 28.679 28.738 -0.012 0.000 0.921 76 Q HN 0.522 nan 8.270 nan 0.000 0.453 77 A N -0.600 122.197 122.820 -0.037 0.000 1.903 77 A HA 0.248 4.568 4.320 0.000 0.000 0.213 77 A C 1.650 179.209 177.584 -0.041 0.000 1.185 77 A CA 1.186 53.180 52.037 -0.072 0.000 0.628 77 A CB -0.083 18.858 19.000 -0.099 0.000 0.830 77 A HN 0.646 nan 8.150 nan 0.000 0.446 78 G N -2.182 106.614 108.800 -0.008 0.000 2.155 78 G HA2 -0.115 3.845 3.960 0.000 0.000 0.130 78 G HA3 -0.115 3.845 3.960 0.000 0.000 0.130 78 G C 0.692 175.577 174.900 -0.025 0.000 1.027 78 G CA 0.297 45.400 45.100 0.004 0.000 0.705 78 G HN 0.529 nan 8.290 nan 0.000 0.496 79 V N -0.055 119.813 119.914 -0.075 0.000 2.407 79 V HA -0.041 4.079 4.120 0.000 0.000 0.248 79 V C 2.313 178.211 176.094 -0.327 0.000 1.055 79 V CA 2.406 64.552 62.300 -0.256 0.000 1.049 79 V CB -0.652 30.901 31.823 -0.450 0.000 0.662 79 V HN 0.394 nan 8.190 nan 0.000 0.455 80 F N -0.655 119.282 119.950 -0.023 0.000 2.387 80 F HA 0.224 4.751 4.527 0.000 0.000 0.294 80 F C 1.487 177.277 175.800 -0.016 0.000 1.093 80 F CA -0.148 57.841 58.000 -0.018 0.000 1.420 80 F CB -0.199 38.789 39.000 -0.020 0.000 1.086 80 F HN -0.108 nan 8.300 nan 0.000 0.531 81 R N 2.573 123.166 120.500 0.155 0.000 2.500 81 R HA -0.113 4.227 4.340 0.000 0.000 0.281 81 R C 1.092 177.422 176.300 0.051 0.000 0.953 81 R CA 0.310 56.460 56.100 0.082 0.000 1.108 81 R CB 0.359 30.690 30.300 0.052 0.000 0.901 81 R HN 0.234 nan 8.270 nan 0.000 0.410 82 Q N 3.912 123.737 119.800 0.042 0.000 2.179 82 Q HA -0.002 4.338 4.340 0.000 0.000 0.213 82 Q C 0.100 176.108 176.000 0.013 0.000 0.833 82 Q CA -0.085 55.732 55.803 0.025 0.000 0.990 82 Q CB 0.509 29.264 28.738 0.029 0.000 1.132 82 Q HN 0.690 nan 8.270 nan 0.000 0.493 83 E N 1.204 121.412 120.200 0.013 0.000 4.094 83 E HA -0.322 4.029 4.350 0.000 0.000 0.198 83 E C 0.509 177.113 176.600 0.005 0.000 1.264 83 E CA 2.664 59.069 56.400 0.008 0.000 2.118 83 E CB -1.209 28.493 29.700 0.004 0.000 1.899 83 E HN 0.716 nan 8.360 nan 0.000 0.268 84 A N 0.000 122.822 122.820 0.003 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486