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 2xfz_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 0.000 176.314 176.300 0.024 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 V N 1.675 121.607 119.914 0.031 0.000 2.539 2 V HA 0.708 4.828 4.120 0.000 0.000 0.292 2 V C -0.567 175.534 176.094 0.012 0.000 1.045 2 V CA -0.122 62.191 62.300 0.021 0.000 0.945 2 V CB 1.349 33.200 31.823 0.046 0.000 0.993 2 V HN 0.800 nan 8.190 nan 0.000 0.464 3 K N 5.173 125.563 120.400 -0.016 0.000 2.439 3 K HA 0.649 4.969 4.320 0.000 0.000 0.260 3 K C -1.500 175.070 176.600 -0.050 0.000 1.032 3 K CA -0.881 55.398 56.287 -0.014 0.000 0.882 3 K CB 2.490 34.990 32.500 -0.000 0.000 1.420 3 K HN 0.603 nan 8.250 nan 0.000 0.455 4 I N 2.952 123.505 120.570 -0.027 0.000 2.448 4 I HA 0.361 4.531 4.170 0.000 0.000 0.281 4 I C -0.169 175.940 176.117 -0.013 0.000 1.027 4 I CA -0.568 60.707 61.300 -0.041 0.000 1.111 4 I CB 1.155 39.145 38.000 -0.017 0.000 1.236 4 I HN 0.586 nan 8.210 nan 0.000 0.452 5 R N 4.566 125.059 120.500 -0.011 0.000 2.962 5 R HA 0.790 5.130 4.340 0.000 0.000 0.256 5 R C -1.813 174.516 176.300 0.049 0.000 1.199 5 R CA -1.012 55.100 56.100 0.019 0.000 1.012 5 R CB 1.128 31.445 30.300 0.029 0.000 1.289 5 R HN 0.156 nan 8.270 nan 0.000 0.462 6 L N 0.496 121.784 121.223 0.110 0.000 2.331 6 L HA 0.686 5.026 4.340 0.000 0.000 0.275 6 L C -0.480 176.527 176.870 0.228 0.000 1.022 6 L CA -0.580 54.402 54.840 0.237 0.000 0.812 6 L CB 1.770 44.065 42.059 0.394 0.000 1.257 6 L HN 0.878 nan 8.230 nan 0.000 0.435 7 A N 2.835 125.783 122.820 0.214 0.000 2.360 7 A HA 0.590 4.910 4.320 0.000 0.000 0.309 7 A C 0.113 177.647 177.584 -0.084 0.000 1.311 7 A CA -0.669 51.399 52.037 0.051 0.000 0.805 7 A CB 0.291 19.336 19.000 0.074 0.000 1.144 7 A HN 0.700 nan 8.150 nan 0.000 0.486 8 R N 1.030 121.343 120.500 -0.312 0.000 2.802 8 R HA 0.296 4.636 4.340 0.000 0.000 0.264 8 R C -0.683 175.310 176.300 -0.512 0.000 0.996 8 R CA 1.387 57.118 56.100 -0.616 0.000 1.123 8 R CB 0.156 30.123 30.300 -0.555 0.000 0.996 8 R HN 0.643 nan 8.270 nan 0.000 0.444 9 F N -0.972 118.826 119.950 -0.253 0.000 4.485 9 F HA 0.305 4.832 4.527 0.000 0.000 0.334 9 F C 1.326 177.074 175.800 -0.087 0.000 1.123 9 F CA 0.361 58.295 58.000 -0.110 0.000 0.869 9 F CB -0.418 38.553 39.000 -0.047 0.000 1.937 9 F HN 0.720 nan 8.300 nan 0.000 0.493 10 G N 0.855 109.793 108.800 0.230 0.000 2.685 10 G HA2 -0.185 3.775 3.960 0.000 0.000 0.329 10 G HA3 -0.185 3.775 3.960 0.000 0.000 0.329 10 G C 0.064 174.977 174.900 0.022 0.000 1.271 10 G CA 0.647 45.767 45.100 0.034 0.000 1.003 10 G HN 0.975 nan 8.290 nan 0.000 0.549 11 S N -1.403 114.306 115.700 0.015 0.000 2.929 11 S HA 0.559 5.029 4.470 0.000 0.000 0.311 11 S C -0.441 174.148 174.600 -0.017 0.000 1.213 11 S CA -0.071 58.126 58.200 -0.006 0.000 0.908 11 S CB 1.521 64.718 63.200 -0.005 0.000 1.287 11 S HN 0.855 nan 8.310 nan 0.000 0.594 12 K N 0.757 121.134 120.400 -0.039 0.000 2.322 12 K HA 0.162 4.483 4.320 0.000 0.000 0.283 12 K C -0.331 176.255 176.600 -0.024 0.000 1.042 12 K CA 0.180 56.397 56.287 -0.116 0.000 0.958 12 K CB -0.017 32.388 32.500 -0.158 0.000 0.984 12 K HN 0.710 nan 8.250 nan 0.000 0.473 13 H N 0.735 119.812 119.070 0.012 0.000 3.366 13 H HA -0.211 4.345 4.556 0.000 0.000 0.233 13 H C -0.430 174.916 175.328 0.029 0.000 1.102 13 H CA 1.379 57.437 56.048 0.017 0.000 1.184 13 H CB -1.182 28.586 29.762 0.009 0.000 1.216 13 H HN 0.678 nan 8.280 nan 0.000 0.317 14 N N 0.561 119.342 118.700 0.136 0.000 2.598 14 N HA 0.198 4.938 4.740 0.000 0.000 0.309 14 N C -2.829 172.811 175.510 0.216 0.000 1.645 14 N CA -1.567 51.576 53.050 0.155 0.000 0.936 14 N CB 0.551 39.106 38.487 0.114 0.000 1.323 14 N HN 0.025 nan 8.380 nan 0.000 0.497 15 P HA -0.061 nan 4.420 nan 0.000 0.257 15 P C -1.051 176.310 177.300 0.103 0.000 1.162 15 P CA 0.939 64.102 63.100 0.105 0.000 0.762 15 P CB 0.154 31.981 31.700 0.212 0.000 0.753 16 H N 2.119 121.163 119.070 -0.043 0.000 3.239 16 H HA 0.332 4.888 4.556 0.000 0.000 0.320 16 H C -0.463 174.916 175.328 0.085 0.000 1.074 16 H CA -0.252 55.839 56.048 0.071 0.000 1.553 16 H CB 0.138 29.930 29.762 0.050 0.000 1.752 16 H HN 0.301 nan 8.280 nan 0.000 0.513 17 Y N 1.126 121.547 120.300 0.202 0.000 2.340 17 Y HA 0.550 5.100 4.550 0.000 0.000 0.327 17 Y C 0.604 176.700 175.900 0.328 0.000 1.321 17 Y CA -0.800 57.479 58.100 0.298 0.000 1.433 17 Y CB 0.946 39.588 38.460 0.305 0.000 1.373 17 Y HN 0.300 nan 8.280 nan 0.000 0.538 18 R N 1.253 122.023 120.500 0.449 0.000 2.507 18 R HA 0.411 4.751 4.340 0.000 0.000 0.298 18 R C -1.488 174.911 176.300 0.165 0.000 1.087 18 R CA -0.494 55.767 56.100 0.267 0.000 0.917 18 R CB 1.109 31.491 30.300 0.137 0.000 1.173 18 R HN 0.591 nan 8.270 nan 0.000 0.472 19 I N 3.324 123.980 120.570 0.144 0.000 2.752 19 I HA 0.015 4.185 4.170 0.000 0.000 0.286 19 I C 0.302 176.399 176.117 -0.033 0.000 1.180 19 I CA 0.457 61.789 61.300 0.054 0.000 1.404 19 I CB 0.342 38.355 38.000 0.023 0.000 1.389 19 I HN 0.226 nan 8.210 nan 0.000 0.549 20 V N 7.270 127.143 119.914 -0.068 0.000 3.188 20 V HA 0.497 4.617 4.120 0.000 0.000 0.305 20 V C -1.188 174.817 176.094 -0.148 0.000 1.232 20 V CA -0.740 61.460 62.300 -0.166 0.000 1.043 20 V CB 2.829 34.463 31.823 -0.316 0.000 1.068 20 V HN 0.372 nan 8.190 nan 0.000 0.439 21 V N 4.363 124.145 119.914 -0.220 0.000 2.347 21 V HA 0.826 4.946 4.120 0.000 0.000 0.280 21 V C -0.131 175.855 176.094 -0.181 0.000 1.021 21 V CA 1.002 63.117 62.300 -0.309 0.000 0.847 21 V CB 1.113 32.472 31.823 -0.773 0.000 0.990 21 V HN 1.204 nan 8.190 nan 0.000 0.444 22 T N 3.956 118.450 114.554 -0.100 0.000 2.618 22 T HA 0.374 4.725 4.350 0.000 0.000 0.286 22 T C -1.528 173.154 174.700 -0.030 0.000 1.027 22 T CA -0.506 61.582 62.100 -0.021 0.000 1.063 22 T CB 1.831 70.729 68.868 0.050 0.000 1.440 22 T HN 0.770 nan 8.240 nan 0.000 0.505 23 D N 0.368 120.767 120.400 -0.001 0.000 2.193 23 D HA 0.502 5.143 4.640 0.000 0.000 0.244 23 D C 1.220 177.526 176.300 0.009 0.000 1.064 23 D CA 0.038 54.040 54.000 0.003 0.000 0.845 23 D CB 1.882 42.688 40.800 0.010 0.000 1.148 23 D HN 0.679 nan 8.370 nan 0.000 0.464 24 A N 5.042 127.868 122.820 0.009 0.000 2.023 24 A HA -0.280 4.040 4.320 0.000 0.000 0.223 24 A C 2.007 179.598 177.584 0.012 0.000 1.180 24 A CA 1.618 53.662 52.037 0.012 0.000 0.659 24 A CB -0.228 18.780 19.000 0.013 0.000 0.817 24 A HN 0.714 nan 8.150 nan 0.000 0.466 25 R N -1.571 118.936 120.500 0.011 0.000 2.066 25 R HA 0.056 4.396 4.340 0.000 0.000 0.224 25 R C 0.536 176.841 176.300 0.009 0.000 1.122 25 R CA 0.026 56.132 56.100 0.010 0.000 0.974 25 R CB -0.240 30.066 30.300 0.010 0.000 0.871 25 R HN 0.264 nan 8.270 nan 0.000 0.435 26 R N 3.327 123.834 120.500 0.011 0.000 2.547 26 R HA -0.105 4.235 4.340 0.000 0.000 0.269 26 R C 0.150 176.457 176.300 0.011 0.000 0.968 26 R CA 0.809 56.917 56.100 0.013 0.000 1.101 26 R CB 0.115 30.428 30.300 0.021 0.000 0.898 26 R HN 0.347 nan 8.270 nan 0.000 0.416 27 K N 1.899 122.302 120.400 0.006 0.000 2.187 27 K HA 0.018 4.338 4.320 0.000 0.000 0.247 27 K C 1.106 177.706 176.600 -0.000 0.000 1.019 27 K CA -0.448 55.837 56.287 -0.002 0.000 0.893 27 K CB 0.846 33.340 32.500 -0.011 0.000 1.025 27 K HN 0.456 nan 8.250 nan 0.000 0.500 28 R N 0.708 121.199 120.500 -0.014 0.000 2.151 28 R HA -0.151 4.189 4.340 0.000 0.000 0.220 28 R C 0.400 176.673 176.300 -0.045 0.000 1.120 28 R CA 2.184 58.272 56.100 -0.020 0.000 0.882 28 R CB -0.459 29.820 30.300 -0.034 0.000 0.806 28 R HN 0.756 nan 8.270 nan 0.000 0.440 29 D N 0.631 120.961 120.400 -0.116 0.000 2.636 29 D HA 0.083 4.724 4.640 0.000 0.000 0.256 29 D C 0.307 176.557 176.300 -0.083 0.000 1.280 29 D CA 0.644 54.518 54.000 -0.209 0.000 0.910 29 D CB -0.138 40.476 40.800 -0.310 0.000 1.045 29 D HN 0.458 nan 8.370 nan 0.000 0.472 30 G N -0.030 108.771 108.800 0.001 0.000 2.714 30 G HA2 0.167 4.127 3.960 0.000 0.000 0.197 30 G HA3 0.167 4.127 3.960 0.000 0.000 0.197 30 G C -0.225 174.724 174.900 0.081 0.000 1.449 30 G CA -0.672 44.445 45.100 0.029 0.000 1.065 30 G HN 0.140 nan 8.290 nan 0.000 0.575 31 K N 0.219 120.637 120.400 0.030 0.000 2.248 31 K HA 0.376 4.696 4.320 0.000 0.000 0.281 31 K C -1.113 175.486 176.600 -0.001 0.000 1.054 31 K CA -0.556 55.702 56.287 -0.049 0.000 0.903 31 K CB 0.597 33.051 32.500 -0.076 0.000 1.077 31 K HN 0.510 nan 8.250 nan 0.000 0.474 32 Y N 3.026 123.336 120.300 0.017 0.000 2.419 32 Y HA 0.290 4.840 4.550 0.000 0.000 0.328 32 Y C 1.088 176.966 175.900 -0.037 0.000 1.162 32 Y CA -1.368 56.724 58.100 -0.014 0.000 1.174 32 Y CB 0.413 38.873 38.460 -0.000 0.000 1.228 32 Y HN 0.314 nan 8.280 nan 0.000 0.473 33 I N 0.178 120.799 120.570 0.085 0.000 2.163 33 I HA -0.116 4.054 4.170 0.000 0.000 0.243 33 I C 0.671 176.823 176.117 0.058 0.000 1.085 33 I CA 1.440 62.734 61.300 -0.010 0.000 1.347 33 I CB -0.997 36.901 38.000 -0.170 0.000 1.044 33 I HN 0.903 nan 8.210 nan 0.000 0.408 34 E N 0.320 120.604 120.200 0.140 0.000 2.380 34 E HA 0.205 4.556 4.350 0.000 0.000 0.281 34 E C -1.069 175.658 176.600 0.212 0.000 0.999 34 E CA -0.654 55.885 56.400 0.230 0.000 0.800 34 E CB 2.181 31.981 29.700 0.167 0.000 1.228 34 E HN 0.030 nan 8.360 nan 0.000 0.436 35 K N 4.868 125.417 120.400 0.248 0.000 2.248 35 K HA 0.284 4.604 4.320 0.000 0.000 0.281 35 K C 0.995 177.625 176.600 0.050 0.000 1.054 35 K CA -0.181 56.102 56.287 -0.007 0.000 0.903 35 K CB 0.519 33.048 32.500 0.049 0.000 1.077 35 K HN 0.567 nan 8.250 nan 0.000 0.474 36 I N 0.293 120.867 120.570 0.007 0.000 3.339 36 I HA 0.384 4.554 4.170 0.000 0.000 0.285 36 I C 0.729 176.869 176.117 0.039 0.000 1.201 36 I CA -0.218 61.115 61.300 0.056 0.000 1.434 36 I CB 0.613 38.649 38.000 0.060 0.000 1.152 36 I HN 0.612 nan 8.210 nan 0.000 0.443 37 G N 0.363 109.177 108.800 0.024 0.000 2.489 37 G HA2 0.500 4.460 3.960 0.000 0.000 0.305 37 G HA3 0.500 4.460 3.960 0.000 0.000 0.305 37 G C -1.857 173.102 174.900 0.099 0.000 1.311 37 G CA -0.298 44.807 45.100 0.008 0.000 0.813 37 G HN 0.343 nan 8.290 nan 0.000 0.480 38 Y N -1.990 118.373 120.300 0.105 0.000 2.790 38 Y HA 0.903 5.453 4.550 0.000 0.000 0.323 38 Y C -1.062 175.020 175.900 0.304 0.000 1.230 38 Y CA -2.127 56.075 58.100 0.169 0.000 1.121 38 Y CB 1.883 40.418 38.460 0.125 0.000 1.328 38 Y HN 1.144 nan 8.280 nan 0.000 0.514 39 Y N 0.271 120.799 120.300 0.380 0.000 2.573 39 Y HA 0.462 5.012 4.550 0.000 0.000 0.328 39 Y C -2.571 173.499 175.900 0.282 0.000 1.170 39 Y CA -1.457 56.822 58.100 0.299 0.000 1.078 39 Y CB 1.918 40.486 38.460 0.179 0.000 1.341 39 Y HN 0.841 nan 8.280 nan 0.000 0.459 40 D N 6.973 127.103 120.400 -0.450 0.000 2.492 40 D HA 0.440 5.080 4.640 0.000 0.000 0.248 40 D C -2.281 173.289 176.300 -1.216 0.000 1.101 40 D CA -2.449 51.099 54.000 -0.754 0.000 0.840 40 D CB 2.895 43.471 40.800 -0.374 0.000 1.209 40 D HN 0.392 nan 8.370 nan 0.000 0.524 41 P HA 0.023 nan 4.420 nan 0.000 0.227 41 P C 0.879 177.848 177.300 -0.553 0.000 1.161 41 P CA 0.312 62.974 63.100 -0.732 0.000 0.788 41 P CB 0.708 32.173 31.700 -0.391 0.000 0.822 42 R N 0.500 120.705 120.500 -0.491 0.000 2.275 42 R HA 0.099 4.439 4.340 0.000 0.000 0.199 42 R C 0.972 177.016 176.300 -0.426 0.000 0.989 42 R CA 0.196 56.088 56.100 -0.346 0.000 1.016 42 R CB -0.320 29.859 30.300 -0.202 0.000 0.918 42 R HN 0.155 nan 8.270 nan 0.000 0.473 43 K N -0.769 119.193 120.400 -0.730 0.000 3.363 43 K HA -0.214 4.106 4.320 0.000 0.000 0.313 43 K C 1.095 177.562 176.600 -0.222 0.000 1.259 43 K CA 1.415 57.185 56.287 -0.860 0.000 0.942 43 K CB -1.982 30.042 32.500 -0.794 0.000 1.229 43 K HN 0.439 nan 8.250 nan 0.000 0.440 44 T N -2.116 112.352 114.554 -0.145 0.000 2.896 44 T HA -0.178 4.172 4.350 0.000 0.000 0.270 44 T C 0.960 175.705 174.700 0.074 0.000 1.104 44 T CA 1.732 63.825 62.100 -0.011 0.000 1.115 44 T CB -0.176 68.699 68.868 0.011 0.000 0.843 44 T HN 0.373 nan 8.240 nan 0.000 0.523 45 T N 2.081 116.716 114.554 0.135 0.000 2.824 45 T HA 0.424 4.774 4.350 0.000 0.000 0.280 45 T C -1.738 173.158 174.700 0.326 0.000 0.995 45 T CA -2.163 60.066 62.100 0.215 0.000 1.009 45 T CB 1.792 70.808 68.868 0.248 0.000 0.955 45 T HN -0.090 nan 8.240 nan 0.000 0.452 46 P HA 0.011 nan 4.420 nan 0.000 0.222 46 P C 0.177 177.562 177.300 0.142 0.000 1.147 46 P CA 0.949 64.160 63.100 0.186 0.000 0.790 46 P CB 0.301 32.065 31.700 0.108 0.000 0.780 47 D N -0.155 120.345 120.400 0.166 0.000 2.502 47 D HA 0.057 4.697 4.640 0.000 0.000 0.301 47 D C 0.483 176.898 176.300 0.191 0.000 1.202 47 D CA -0.709 53.331 54.000 0.067 0.000 0.878 47 D CB 0.236 41.084 40.800 0.081 0.000 1.062 47 D HN 0.043 nan 8.370 nan 0.000 0.499 48 W N 1.027 122.407 121.300 0.133 0.000 1.705 48 W HA 0.248 4.909 4.660 0.000 0.000 0.634 48 W C 0.628 177.213 176.519 0.110 0.000 1.570 48 W CA -0.764 56.684 57.345 0.171 0.000 1.631 48 W CB -1.321 28.183 29.460 0.073 0.000 3.266 48 W HN 0.010 nan 8.180 nan 0.000 0.778 49 L N 2.037 123.592 121.223 0.553 0.000 4.272 49 L HA -0.226 4.114 4.340 0.000 0.000 0.479 49 L C 0.335 177.118 176.870 -0.144 0.000 1.045 49 L CA 0.621 55.633 54.840 0.288 0.000 0.625 49 L CB -1.199 41.072 42.059 0.354 0.000 1.189 49 L HN 0.362 nan 8.230 nan 0.000 0.704 50 K N 1.967 122.110 120.400 -0.427 0.000 2.098 50 K HA 0.726 5.046 4.320 0.000 0.000 0.258 50 K C -0.812 175.561 176.600 -0.380 0.000 0.973 50 K CA -0.533 55.460 56.287 -0.490 0.000 0.898 50 K CB 1.610 33.648 32.500 -0.771 0.000 1.057 50 K HN 0.229 nan 8.250 nan 0.000 0.447 51 V N 1.261 121.050 119.914 -0.210 0.000 3.181 51 V HA 0.232 4.352 4.120 0.000 0.000 0.308 51 V C -0.863 175.194 176.094 -0.062 0.000 1.214 51 V CA -0.868 61.362 62.300 -0.117 0.000 1.053 51 V CB 2.114 33.890 31.823 -0.077 0.000 1.069 51 V HN 0.825 nan 8.190 nan 0.000 0.441 52 D N 1.153 121.541 120.400 -0.021 0.000 2.683 52 D HA 0.168 4.808 4.640 0.000 0.000 0.309 52 D C 1.173 177.480 176.300 0.012 0.000 1.238 52 D CA -0.005 54.000 54.000 0.008 0.000 0.936 52 D CB 1.324 42.148 40.800 0.040 0.000 1.001 52 D HN 0.449 nan 8.370 nan 0.000 0.505 53 V N 0.450 120.358 119.914 -0.009 0.000 2.613 53 V HA -0.302 3.818 4.120 0.000 0.000 0.259 53 V C 1.629 177.717 176.094 -0.009 0.000 1.099 53 V CA 1.580 63.869 62.300 -0.018 0.000 1.115 53 V CB -0.634 31.175 31.823 -0.023 0.000 0.686 53 V HN 0.298 nan 8.190 nan 0.000 0.481 54 E N 0.425 120.626 120.200 0.002 0.000 2.008 54 E HA -0.114 4.236 4.350 0.000 0.000 0.191 54 E C 2.523 179.133 176.600 0.016 0.000 0.986 54 E CA 1.254 57.655 56.400 0.001 0.000 0.807 54 E CB -0.296 29.401 29.700 -0.005 0.000 0.766 54 E HN 0.501 nan 8.360 nan 0.000 0.450 55 R N 0.743 121.264 120.500 0.034 0.000 2.073 55 R HA -0.090 4.250 4.340 0.000 0.000 0.234 55 R C 2.487 178.894 176.300 0.178 0.000 1.134 55 R CA 1.101 57.236 56.100 0.058 0.000 0.952 55 R CB -0.744 29.634 30.300 0.129 0.000 0.850 55 R HN 0.164 nan 8.270 nan 0.000 0.433 56 A N 1.858 124.789 122.820 0.184 0.000 1.929 56 A HA -0.267 4.054 4.320 0.000 0.000 0.221 56 A C 2.247 179.894 177.584 0.104 0.000 1.211 56 A CA 1.685 53.828 52.037 0.176 0.000 0.657 56 A CB -0.535 18.485 19.000 0.034 0.000 0.827 56 A HN 0.186 nan 8.150 nan 0.000 0.462 57 R N -1.903 118.609 120.500 0.020 0.000 2.094 57 R HA -0.198 4.142 4.340 0.000 0.000 0.239 57 R C 2.067 178.360 176.300 -0.012 0.000 1.137 57 R CA 1.978 58.058 56.100 -0.032 0.000 0.943 57 R CB -1.209 29.070 30.300 -0.036 0.000 0.850 57 R HN 0.759 nan 8.270 nan 0.000 0.433 58 Y N 0.205 120.413 120.300 -0.152 0.000 2.002 58 Y HA -0.347 4.203 4.550 0.000 0.000 0.268 58 Y C 2.195 177.941 175.900 -0.257 0.000 1.177 58 Y CA 2.240 60.172 58.100 -0.279 0.000 1.111 58 Y CB -1.039 37.131 38.460 -0.484 0.000 0.952 58 Y HN 0.096 nan 8.280 nan 0.000 0.491 59 W N 0.308 121.723 121.300 0.191 0.000 2.325 59 W HA -0.239 4.421 4.660 0.000 0.000 0.299 59 W C 2.364 178.833 176.519 -0.082 0.000 1.215 59 W CA 1.377 58.754 57.345 0.054 0.000 1.244 59 W CB -0.632 28.919 29.460 0.152 0.000 1.140 59 W HN 0.145 nan 8.180 nan 0.000 0.523 60 L N 0.224 121.515 121.223 0.112 0.000 2.217 60 L HA -0.166 4.174 4.340 0.000 0.000 0.211 60 L C 2.612 179.454 176.870 -0.047 0.000 1.107 60 L CA 1.499 56.350 54.840 0.019 0.000 0.783 60 L CB -0.879 41.148 42.059 -0.054 0.000 0.919 60 L HN 0.013 nan 8.230 nan 0.000 0.442 61 S N -0.666 114.960 115.700 -0.124 0.000 2.470 61 S HA -0.062 4.408 4.470 0.000 0.000 0.225 61 S C 1.649 176.132 174.600 -0.196 0.000 1.006 61 S CA 0.647 58.754 58.200 -0.155 0.000 0.934 61 S CB -0.388 62.701 63.200 -0.186 0.000 0.778 61 S HN 0.296 nan 8.310 nan 0.000 0.517 62 V N -2.199 117.547 119.914 -0.279 0.000 3.649 62 V HA 0.695 4.815 4.120 0.000 0.000 0.275 62 V C 1.523 177.573 176.094 -0.074 0.000 1.281 62 V CA 0.448 62.597 62.300 -0.252 0.000 1.143 62 V CB -0.687 30.859 31.823 -0.461 0.000 0.892 62 V HN 0.697 nan 8.190 nan 0.000 0.441 63 G N -0.424 108.362 108.800 -0.023 0.000 2.336 63 G HA2 0.016 3.976 3.960 0.000 0.000 0.194 63 G HA3 0.016 3.976 3.960 0.000 0.000 0.194 63 G C 0.580 175.517 174.900 0.063 0.000 0.999 63 G CA -0.018 45.096 45.100 0.024 0.000 0.669 63 G HN 1.438 nan 8.290 nan 0.000 0.482 64 A N 0.167 123.057 122.820 0.116 0.000 2.577 64 A HA 0.490 4.810 4.320 0.000 0.000 0.233 64 A C 0.423 178.053 177.584 0.076 0.000 1.076 64 A CA 0.971 53.081 52.037 0.120 0.000 0.767 64 A CB 0.187 19.306 19.000 0.199 0.000 1.017 64 A HN 0.456 nan 8.150 nan 0.000 0.511 65 Q N 0.455 120.288 119.800 0.055 0.000 2.372 65 Q HA 0.569 4.909 4.340 0.000 0.000 0.273 65 Q C -2.817 173.209 176.000 0.043 0.000 1.078 65 Q CA -1.558 54.275 55.803 0.050 0.000 0.806 65 Q CB 2.722 31.484 28.738 0.041 0.000 1.332 65 Q HN 0.643 nan 8.270 nan 0.000 0.435 66 P HA 0.272 nan 4.420 nan 0.000 0.296 66 P C -0.761 176.564 177.300 0.041 0.000 1.310 66 P CA -0.453 62.679 63.100 0.053 0.000 0.900 66 P CB 1.354 33.110 31.700 0.093 0.000 1.111 67 T N 1.578 116.147 114.554 0.025 0.000 2.916 67 T HA 0.037 4.387 4.350 0.000 0.000 0.303 67 T C 1.211 175.916 174.700 0.009 0.000 1.025 67 T CA -0.125 61.984 62.100 0.015 0.000 1.142 67 T CB 0.090 68.963 68.868 0.009 0.000 0.947 67 T HN 0.373 nan 8.240 nan 0.000 0.544 68 D N 2.485 122.887 120.400 0.004 0.000 2.116 68 D HA -0.123 4.517 4.640 0.000 0.000 0.193 68 D C 2.127 178.412 176.300 -0.025 0.000 0.998 68 D CA 1.843 55.838 54.000 -0.008 0.000 0.836 68 D CB -0.484 40.309 40.800 -0.011 0.000 0.951 68 D HN 0.767 nan 8.370 nan 0.000 0.449 69 T N -2.008 112.528 114.554 -0.030 0.000 3.496 69 T HA 0.404 4.754 4.350 0.000 0.000 0.253 69 T C 1.012 175.662 174.700 -0.084 0.000 1.134 69 T CA 0.510 62.578 62.100 -0.053 0.000 0.993 69 T CB 0.235 69.076 68.868 -0.045 0.000 1.018 69 T HN 0.145 nan 8.240 nan 0.000 0.571 70 A N 1.736 124.518 122.820 -0.064 0.000 2.334 70 A HA 0.277 4.598 4.320 0.000 0.000 0.184 70 A C 2.058 179.623 177.584 -0.032 0.000 1.594 70 A CA 0.043 52.032 52.037 -0.079 0.000 1.162 70 A CB 0.076 19.051 19.000 -0.042 0.000 1.426 70 A HN 0.493 nan 8.150 nan 0.000 0.494 71 R N 0.689 121.200 120.500 0.019 0.000 2.148 71 R HA 0.009 4.349 4.340 0.000 0.000 0.227 71 R C 2.018 178.359 176.300 0.069 0.000 1.103 71 R CA 1.213 57.384 56.100 0.119 0.000 0.983 71 R CB -0.539 29.833 30.300 0.122 0.000 0.874 71 R HN 0.431 nan 8.270 nan 0.000 0.451 72 R N 1.396 121.878 120.500 -0.031 0.000 2.115 72 R HA -0.164 4.176 4.340 0.000 0.000 0.239 72 R C 1.561 177.835 176.300 -0.044 0.000 1.133 72 R CA 1.977 58.039 56.100 -0.064 0.000 0.935 72 R CB -0.424 29.824 30.300 -0.086 0.000 0.853 72 R HN 0.269 nan 8.270 nan 0.000 0.433 73 L N 1.234 122.400 121.223 -0.095 0.000 2.642 73 L HA -0.084 4.256 4.340 0.000 0.000 0.236 73 L C 1.689 178.553 176.870 -0.009 0.000 1.169 73 L CA 1.006 55.779 54.840 -0.112 0.000 0.851 73 L CB -0.196 41.693 42.059 -0.284 0.000 0.968 73 L HN 0.284 nan 8.230 nan 0.000 0.453 74 L N -1.864 119.423 121.223 0.107 0.000 2.609 74 L HA 0.157 4.497 4.340 0.000 0.000 0.230 74 L C 2.481 179.616 176.870 0.441 0.000 1.087 74 L CA 0.099 55.089 54.840 0.250 0.000 0.874 74 L CB -0.122 42.140 42.059 0.339 0.000 1.114 74 L HN 0.167 nan 8.230 nan 0.000 0.488 75 R N 0.260 120.903 120.500 0.238 0.000 2.112 75 R HA -0.025 4.315 4.340 0.000 0.000 0.216 75 R C 2.133 178.459 176.300 0.043 0.000 1.080 75 R CA 0.778 56.914 56.100 0.060 0.000 0.996 75 R CB 0.178 30.370 30.300 -0.179 0.000 0.902 75 R HN 0.307 nan 8.270 nan 0.000 0.449 76 Q N -0.093 119.718 119.800 0.018 0.000 2.016 76 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 76 Q C 1.801 177.798 176.000 -0.006 0.000 0.978 76 Q CA 1.682 57.484 55.803 -0.002 0.000 0.833 76 Q CB -0.063 28.671 28.738 -0.007 0.000 0.895 76 Q HN 0.384 nan 8.270 nan 0.000 0.427 77 A N 0.664 123.482 122.820 -0.004 0.000 2.239 77 A HA 0.172 4.492 4.320 0.000 0.000 0.209 77 A C 0.985 178.584 177.584 0.024 0.000 1.171 77 A CA 0.554 52.580 52.037 -0.020 0.000 0.768 77 A CB -0.963 18.015 19.000 -0.037 0.000 0.790 77 A HN 0.427 nan 8.150 nan 0.000 0.478 78 G N -0.692 108.151 108.800 0.073 0.000 2.318 78 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 78 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 78 G C 0.459 175.433 174.900 0.124 0.000 0.329 78 G CA 0.391 45.570 45.100 0.132 0.000 1.034 78 G HN 0.694 nan 8.290 nan 0.000 0.438 79 V N 2.744 122.762 119.914 0.173 0.000 3.379 79 V HA 0.105 4.225 4.120 0.000 0.000 0.249 79 V C 2.281 178.347 176.094 -0.046 0.000 1.184 79 V CA 1.209 63.496 62.300 -0.021 0.000 1.106 79 V CB -0.469 31.243 31.823 -0.184 0.000 0.826 79 V HN 0.576 nan 8.190 nan 0.000 0.465 80 F N 0.632 120.580 119.950 -0.004 0.000 2.293 80 F HA 0.037 4.564 4.527 0.000 0.000 0.300 80 F C 1.554 177.351 175.800 -0.005 0.000 1.086 80 F CA 0.298 58.296 58.000 -0.003 0.000 1.375 80 F CB -0.781 38.216 39.000 -0.005 0.000 1.045 80 F HN 0.016 nan 8.300 nan 0.000 0.516 81 R N 2.156 122.780 120.500 0.207 0.000 1.568 81 R HA -0.262 4.078 4.340 0.000 0.000 0.169 81 R C 1.105 177.450 176.300 0.075 0.000 0.451 81 R CA 0.205 56.367 56.100 0.104 0.000 0.345 81 R CB -1.261 29.077 30.300 0.063 0.000 1.666 81 R HN 0.486 nan 8.270 nan 0.000 0.572 82 Q N 1.672 121.520 119.800 0.081 0.000 2.518 82 Q HA -0.132 4.208 4.340 0.000 0.000 0.217 82 Q C -0.467 175.552 176.000 0.032 0.000 0.974 82 Q CA 0.412 56.248 55.803 0.055 0.000 0.971 82 Q CB 0.069 28.840 28.738 0.054 0.000 0.988 82 Q HN 0.560 nan 8.270 nan 0.000 0.536 83 E N -2.427 117.790 120.200 0.029 0.000 8.995 83 E HA -0.204 4.146 4.350 0.000 0.000 0.298 83 E C -1.049 175.559 176.600 0.013 0.000 1.447 83 E CA 0.985 57.395 56.400 0.018 0.000 2.523 83 E CB -1.314 28.393 29.700 0.013 0.000 1.154 83 E HN 0.419 nan 8.360 nan 0.000 0.427 84 A N 0.000 122.825 122.820 0.008 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