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 2x9r_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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 V N 2.492 122.357 119.914 -0.081 0.000 2.479 2 V HA 0.373 4.493 4.120 0.000 0.000 0.281 2 V C -0.150 175.863 176.094 -0.135 0.000 1.031 2 V CA 0.447 62.665 62.300 -0.137 0.000 1.038 2 V CB -0.150 31.555 31.823 -0.198 0.000 0.981 2 V HN 0.756 nan 8.190 nan 0.000 0.478 3 K N 5.229 125.550 120.400 -0.133 0.000 2.313 3 K HA 0.670 4.991 4.320 0.000 0.000 0.235 3 K C -1.440 175.087 176.600 -0.121 0.000 1.035 3 K CA -1.058 55.168 56.287 -0.102 0.000 0.868 3 K CB 2.089 34.552 32.500 -0.061 0.000 1.232 3 K HN 0.527 nan 8.250 nan 0.000 0.459 4 I N 2.363 122.890 120.570 -0.072 0.000 2.437 4 I HA 0.274 4.444 4.170 0.000 0.000 0.279 4 I C -0.317 175.780 176.117 -0.034 0.000 1.028 4 I CA -0.223 61.045 61.300 -0.053 0.000 1.142 4 I CB 1.055 39.047 38.000 -0.015 0.000 1.266 4 I HN 0.539 nan 8.210 nan 0.000 0.461 5 R N 4.462 124.943 120.500 -0.033 0.000 2.885 5 R HA 0.806 5.146 4.340 0.000 0.000 0.260 5 R C -1.665 174.634 176.300 -0.000 0.000 1.107 5 R CA -1.058 55.030 56.100 -0.019 0.000 0.978 5 R CB 1.079 31.373 30.300 -0.010 0.000 1.227 5 R HN 0.126 nan 8.270 nan 0.000 0.473 6 L N 1.306 122.548 121.223 0.031 0.000 2.276 6 L HA 0.520 4.861 4.340 0.000 0.000 0.286 6 L C -0.211 176.783 176.870 0.206 0.000 1.061 6 L CA -0.130 54.790 54.840 0.134 0.000 0.807 6 L CB 1.464 43.601 42.059 0.130 0.000 1.177 6 L HN 0.826 nan 8.230 nan 0.000 0.429 7 A N 4.620 127.554 122.820 0.189 0.000 2.260 7 A HA 0.609 4.930 4.320 0.000 0.000 0.314 7 A C 0.136 177.761 177.584 0.069 0.000 1.257 7 A CA -0.664 51.432 52.037 0.098 0.000 0.871 7 A CB 0.358 19.420 19.000 0.103 0.000 1.166 7 A HN 0.704 nan 8.150 nan 0.000 0.522 8 R N 1.739 122.104 120.500 -0.225 0.000 2.594 8 R HA 0.570 4.910 4.340 0.000 0.000 0.272 8 R C -1.043 174.966 176.300 -0.484 0.000 1.074 8 R CA 0.432 56.244 56.100 -0.480 0.000 1.105 8 R CB 0.320 30.295 30.300 -0.542 0.000 1.008 8 R HN 0.682 nan 8.270 nan 0.000 0.472 9 F N 0.169 120.013 119.950 -0.177 0.000 3.754 9 F HA 0.444 4.971 4.527 0.000 0.000 0.316 9 F C 1.063 176.850 175.800 -0.023 0.000 1.326 9 F CA 0.286 58.254 58.000 -0.053 0.000 0.958 9 F CB -0.040 38.964 39.000 0.007 0.000 1.703 9 F HN 0.784 nan 8.300 nan 0.000 0.497 10 G N 0.709 109.668 108.800 0.265 0.000 2.598 10 G HA2 -0.123 3.837 3.960 0.000 0.000 0.269 10 G HA3 -0.123 3.837 3.960 0.000 0.000 0.269 10 G C -0.288 174.665 174.900 0.088 0.000 1.289 10 G CA -0.087 45.102 45.100 0.147 0.000 0.926 10 G HN 0.713 nan 8.290 nan 0.000 0.567 11 S N -0.742 115.009 115.700 0.085 0.000 2.753 11 S HA 0.596 5.066 4.470 0.000 0.000 0.302 11 S C 0.391 175.002 174.600 0.018 0.000 1.104 11 S CA -0.187 58.038 58.200 0.042 0.000 0.968 11 S CB 1.332 64.560 63.200 0.046 0.000 1.278 11 S HN 0.823 nan 8.310 nan 0.000 0.549 12 K N 0.319 120.706 120.400 -0.021 0.000 2.350 12 K HA 0.074 4.394 4.320 0.000 0.000 0.279 12 K C -0.030 176.546 176.600 -0.040 0.000 1.027 12 K CA 0.186 56.395 56.287 -0.130 0.000 0.969 12 K CB 0.003 32.376 32.500 -0.211 0.000 0.954 12 K HN 0.709 nan 8.250 nan 0.000 0.474 13 H N -0.031 119.060 119.070 0.036 0.000 4.807 13 H HA -0.252 4.304 4.556 0.000 0.000 0.103 13 H C -0.303 175.060 175.328 0.058 0.000 0.622 13 H CA 1.674 57.747 56.048 0.042 0.000 1.203 13 H CB -1.019 28.763 29.762 0.032 0.000 0.637 13 H HN 0.700 nan 8.280 nan 0.000 0.601 14 N N 3.207 122.012 118.700 0.175 0.000 2.801 14 N HA 0.266 5.006 4.740 0.000 0.000 0.235 14 N C -2.849 172.781 175.510 0.200 0.000 1.069 14 N CA -1.588 51.567 53.050 0.176 0.000 0.946 14 N CB 1.012 39.614 38.487 0.193 0.000 1.212 14 N HN 0.073 nan 8.380 nan 0.000 0.509 15 P HA 0.239 nan 4.420 nan 0.000 0.274 15 P C -1.152 176.217 177.300 0.115 0.000 1.237 15 P CA 0.081 63.259 63.100 0.131 0.000 0.793 15 P CB 0.591 32.459 31.700 0.280 0.000 0.977 16 H N -0.129 119.019 119.070 0.131 0.000 3.124 16 H HA 0.245 4.801 4.556 0.000 0.000 0.328 16 H C -0.737 174.768 175.328 0.295 0.000 1.478 16 H CA -0.236 55.963 56.048 0.252 0.000 1.627 16 H CB -0.406 29.448 29.762 0.154 0.000 2.050 16 H HN 0.282 nan 8.280 nan 0.000 0.641 17 Y N 0.793 121.330 120.300 0.395 0.000 2.240 17 Y HA 0.456 5.006 4.550 0.000 0.000 0.341 17 Y C 0.816 176.919 175.900 0.338 0.000 1.326 17 Y CA -0.515 57.805 58.100 0.367 0.000 1.569 17 Y CB 0.727 39.351 38.460 0.272 0.000 1.426 17 Y HN 0.278 nan 8.280 nan 0.000 0.587 18 R N 1.048 121.788 120.500 0.401 0.000 2.575 18 R HA 0.314 4.654 4.340 0.000 0.000 0.292 18 R C -1.672 174.675 176.300 0.079 0.000 1.246 18 R CA -0.766 55.447 56.100 0.189 0.000 0.973 18 R CB 0.933 31.243 30.300 0.016 0.000 1.187 18 R HN 0.452 nan 8.270 nan 0.000 0.478 19 I N 2.851 123.463 120.570 0.069 0.000 2.845 19 I HA -0.070 4.100 4.170 0.000 0.000 0.290 19 I C 0.341 176.438 176.117 -0.032 0.000 1.202 19 I CA 0.803 62.105 61.300 0.002 0.000 1.406 19 I CB 0.224 38.214 38.000 -0.017 0.000 1.383 19 I HN 0.240 nan 8.210 nan 0.000 0.549 20 V N 7.358 127.240 119.914 -0.054 0.000 3.120 20 V HA 0.535 4.655 4.120 0.000 0.000 0.303 20 V C -1.235 174.822 176.094 -0.062 0.000 1.238 20 V CA -0.883 61.366 62.300 -0.085 0.000 1.008 20 V CB 2.583 34.228 31.823 -0.296 0.000 1.064 20 V HN 0.390 nan 8.190 nan 0.000 0.434 21 V N 5.604 125.476 119.914 -0.070 0.000 2.439 21 V HA 0.904 5.024 4.120 0.000 0.000 0.282 21 V C -0.119 175.873 176.094 -0.171 0.000 1.039 21 V CA 1.142 63.310 62.300 -0.219 0.000 0.913 21 V CB 1.310 32.777 31.823 -0.593 0.000 0.983 21 V HN 1.295 nan 8.190 nan 0.000 0.460 22 T N 4.012 118.466 114.554 -0.166 0.000 2.786 22 T HA 0.223 4.573 4.350 0.000 0.000 0.316 22 T C -1.518 173.116 174.700 -0.110 0.000 1.503 22 T CA -0.594 61.447 62.100 -0.098 0.000 1.019 22 T CB 1.579 70.457 68.868 0.017 0.000 1.415 22 T HN 0.900 nan 8.240 nan 0.000 0.496 23 D N 1.519 121.869 120.400 -0.083 0.000 2.390 23 D HA 0.341 4.981 4.640 0.000 0.000 0.249 23 D C 1.456 177.729 176.300 -0.044 0.000 1.144 23 D CA 0.459 54.417 54.000 -0.070 0.000 0.880 23 D CB 1.670 42.438 40.800 -0.054 0.000 1.182 23 D HN 0.711 nan 8.370 nan 0.000 0.451 24 A N 5.524 128.318 122.820 -0.043 0.000 1.958 24 A HA -0.238 4.082 4.320 0.000 0.000 0.221 24 A C 1.955 179.527 177.584 -0.020 0.000 1.178 24 A CA 1.334 53.353 52.037 -0.029 0.000 0.642 24 A CB -0.283 18.701 19.000 -0.027 0.000 0.816 24 A HN 0.739 nan 8.150 nan 0.000 0.453 25 R N -1.020 119.468 120.500 -0.020 0.000 2.339 25 R HA 0.062 4.402 4.340 0.000 0.000 0.199 25 R C 0.712 177.006 176.300 -0.011 0.000 1.018 25 R CA -0.052 56.040 56.100 -0.014 0.000 1.036 25 R CB -0.063 30.229 30.300 -0.014 0.000 0.899 25 R HN 0.304 nan 8.270 nan 0.000 0.473 26 R N 1.997 122.491 120.500 -0.009 0.000 2.571 26 R HA 0.147 4.487 4.340 0.000 0.000 0.259 26 R C 0.426 176.725 176.300 -0.001 0.000 1.226 26 R CA 0.020 56.119 56.100 -0.002 0.000 1.157 26 R CB 0.416 30.722 30.300 0.009 0.000 1.220 26 R HN 0.106 nan 8.270 nan 0.000 0.605 27 K N -0.100 120.301 120.400 0.002 0.000 2.139 27 K HA 0.348 4.668 4.320 0.000 0.000 0.243 27 K C 0.933 177.530 176.600 -0.004 0.000 0.983 27 K CA -0.805 55.478 56.287 -0.006 0.000 0.890 27 K CB 1.581 34.073 32.500 -0.013 0.000 1.090 27 K HN 0.322 nan 8.250 nan 0.000 0.445 28 R N 0.659 121.147 120.500 -0.019 0.000 2.113 28 R HA -0.183 4.157 4.340 0.000 0.000 0.231 28 R C 0.692 176.962 176.300 -0.051 0.000 1.129 28 R CA 2.504 58.587 56.100 -0.029 0.000 0.915 28 R CB -0.339 29.934 30.300 -0.044 0.000 0.837 28 R HN 0.728 nan 8.270 nan 0.000 0.430 29 D N 0.109 120.447 120.400 -0.105 0.000 2.352 29 D HA 0.069 4.709 4.640 0.000 0.000 0.232 29 D C 0.614 176.898 176.300 -0.027 0.000 1.055 29 D CA 0.780 54.678 54.000 -0.171 0.000 0.891 29 D CB -0.256 40.399 40.800 -0.241 0.000 0.897 29 D HN 0.431 nan 8.370 nan 0.000 0.529 30 G N 0.576 109.388 108.800 0.020 0.000 2.661 30 G HA2 -0.077 3.883 3.960 0.000 0.000 0.272 30 G HA3 -0.077 3.883 3.960 0.000 0.000 0.272 30 G C 0.101 175.076 174.900 0.124 0.000 1.296 30 G CA -0.636 44.495 45.100 0.052 0.000 0.998 30 G HN 0.143 nan 8.290 nan 0.000 0.553 31 K N 0.408 120.845 120.400 0.061 0.000 2.315 31 K HA 0.216 4.536 4.320 0.000 0.000 0.291 31 K C -0.431 176.192 176.600 0.039 0.000 1.074 31 K CA -0.502 55.783 56.287 -0.002 0.000 0.936 31 K CB -0.065 32.408 32.500 -0.045 0.000 1.049 31 K HN 0.466 nan 8.250 nan 0.000 0.471 32 Y N 2.881 123.205 120.300 0.039 0.000 2.298 32 Y HA 0.186 4.736 4.550 0.000 0.000 0.329 32 Y C 1.047 176.947 175.900 0.001 0.000 1.293 32 Y CA -1.225 56.885 58.100 0.016 0.000 1.388 32 Y CB 0.223 38.712 38.460 0.047 0.000 1.309 32 Y HN 0.293 nan 8.280 nan 0.000 0.544 33 I N 0.099 120.742 120.570 0.121 0.000 2.333 33 I HA 0.001 4.172 4.170 0.000 0.000 0.246 33 I C 0.548 176.744 176.117 0.131 0.000 1.106 33 I CA 1.178 62.492 61.300 0.024 0.000 1.411 33 I CB -0.947 36.960 38.000 -0.155 0.000 1.082 33 I HN 0.915 nan 8.210 nan 0.000 0.420 34 E N 0.450 120.803 120.200 0.255 0.000 2.400 34 E HA 0.184 4.534 4.350 0.000 0.000 0.285 34 E C -1.019 175.812 176.600 0.385 0.000 1.005 34 E CA -0.630 55.984 56.400 0.355 0.000 0.816 34 E CB 1.959 31.938 29.700 0.465 0.000 1.220 34 E HN -0.009 nan 8.360 nan 0.000 0.426 35 K N 4.558 125.185 120.400 0.379 0.000 2.172 35 K HA 0.364 4.684 4.320 0.000 0.000 0.276 35 K C 0.702 177.404 176.600 0.170 0.000 1.013 35 K CA -0.219 56.196 56.287 0.215 0.000 0.913 35 K CB 0.610 33.256 32.500 0.242 0.000 1.055 35 K HN 0.587 nan 8.250 nan 0.000 0.461 36 I N -0.337 120.296 120.570 0.105 0.000 4.338 36 I HA 0.453 4.623 4.170 0.000 0.000 0.329 36 I C 0.297 176.417 176.117 0.004 0.000 1.378 36 I CA -0.588 60.765 61.300 0.088 0.000 1.170 36 I CB 1.196 39.274 38.000 0.131 0.000 1.206 36 I HN 0.616 nan 8.210 nan 0.000 0.432 37 G N 1.170 109.958 108.800 -0.020 0.000 2.404 37 G HA2 0.374 4.334 3.960 0.000 0.000 0.298 37 G HA3 0.374 4.334 3.960 0.000 0.000 0.298 37 G C -1.616 173.256 174.900 -0.045 0.000 1.577 37 G CA -0.598 44.423 45.100 -0.131 0.000 0.847 37 G HN 0.250 nan 8.290 nan 0.000 0.598 38 Y N -0.459 119.883 120.300 0.069 0.000 2.618 38 Y HA 0.922 5.472 4.550 0.000 0.000 0.326 38 Y C -0.461 175.573 175.900 0.224 0.000 1.168 38 Y CA -2.383 55.790 58.100 0.120 0.000 1.269 38 Y CB 1.388 39.900 38.460 0.087 0.000 1.388 38 Y HN 0.955 nan 8.280 nan 0.000 0.528 39 Y N -0.245 120.296 120.300 0.402 0.000 2.641 39 Y HA 0.430 4.980 4.550 0.000 0.000 0.333 39 Y C -2.318 173.755 175.900 0.290 0.000 1.174 39 Y CA -1.387 56.884 58.100 0.285 0.000 1.057 39 Y CB 2.057 40.612 38.460 0.159 0.000 1.322 39 Y HN 0.815 nan 8.280 nan 0.000 0.457 40 D N 5.943 125.948 120.400 -0.658 0.000 2.476 40 D HA 0.363 5.003 4.640 0.000 0.000 0.251 40 D C -2.337 173.504 176.300 -0.764 0.000 1.291 40 D CA -2.295 51.386 54.000 -0.532 0.000 0.939 40 D CB 2.363 43.035 40.800 -0.214 0.000 1.221 40 D HN 0.349 nan 8.370 nan 0.000 0.567 41 P HA -0.035 nan 4.420 nan 0.000 0.236 41 P C 0.617 177.854 177.300 -0.104 0.000 1.172 41 P CA 0.421 63.445 63.100 -0.127 0.000 0.759 41 P CB 0.475 32.285 31.700 0.184 0.000 0.843 42 R N -0.329 120.070 120.500 -0.169 0.000 2.419 42 R HA 0.143 4.483 4.340 0.000 0.000 0.235 42 R C 0.385 176.556 176.300 -0.215 0.000 0.899 42 R CA -0.182 55.830 56.100 -0.147 0.000 1.048 42 R CB 0.077 30.319 30.300 -0.096 0.000 1.182 42 R HN -0.039 nan 8.270 nan 0.000 0.544 43 K N 0.447 120.708 120.400 -0.233 0.000 3.069 43 K HA -0.149 4.171 4.320 0.000 0.000 0.267 43 K C 0.538 177.029 176.600 -0.182 0.000 1.082 43 K CA 1.318 57.423 56.287 -0.304 0.000 0.782 43 K CB -2.529 29.448 32.500 -0.871 0.000 1.230 43 K HN 0.408 nan 8.250 nan 0.000 0.488 44 T N -2.604 111.899 114.554 -0.086 0.000 3.541 44 T HA 0.080 4.430 4.350 0.000 0.000 0.255 44 T C 0.359 175.063 174.700 0.007 0.000 1.158 44 T CA 0.572 62.650 62.100 -0.038 0.000 1.000 44 T CB -0.029 68.839 68.868 -0.000 0.000 1.008 44 T HN 0.263 nan 8.240 nan 0.000 0.568 45 T N 1.868 116.439 114.554 0.029 0.000 2.893 45 T HA 0.378 4.728 4.350 0.000 0.000 0.337 45 T C -2.658 172.146 174.700 0.174 0.000 1.587 45 T CA -1.058 61.093 62.100 0.084 0.000 1.066 45 T CB 2.319 71.246 68.868 0.099 0.000 1.414 45 T HN -0.204 nan 8.240 nan 0.000 0.488 46 P HA 0.155 nan 4.420 nan 0.000 0.247 46 P C -0.206 177.276 177.300 0.303 0.000 1.225 46 P CA 0.542 63.798 63.100 0.260 0.000 0.768 46 P CB 0.210 32.002 31.700 0.153 0.000 1.020 47 D N 0.018 120.590 120.400 0.286 0.000 2.670 47 D HA 0.034 4.674 4.640 0.000 0.000 0.255 47 D C 0.710 177.202 176.300 0.321 0.000 1.286 47 D CA -0.276 53.880 54.000 0.261 0.000 0.830 47 D CB -0.266 40.655 40.800 0.202 0.000 1.065 47 D HN 0.403 nan 8.370 nan 0.000 0.486 48 W N 1.492 122.844 121.300 0.087 0.000 3.278 48 W HA 0.442 5.102 4.660 0.000 0.000 0.375 48 W C -0.528 176.021 176.519 0.050 0.000 1.110 48 W CA -0.334 57.009 57.345 -0.003 0.000 1.814 48 W CB -0.925 28.466 29.460 -0.115 0.000 0.899 48 W HN -0.119 nan 8.180 nan 0.000 0.774 49 L N 0.703 121.901 121.223 -0.042 0.000 3.129 49 L HA 0.394 4.734 4.340 0.000 0.000 0.231 49 L C -1.572 175.123 176.870 -0.292 0.000 0.989 49 L CA -0.930 53.813 54.840 -0.162 0.000 1.068 49 L CB 0.925 42.736 42.059 -0.414 0.000 1.476 49 L HN 0.019 nan 8.230 nan 0.000 0.410 50 K N 2.476 122.631 120.400 -0.408 0.000 2.479 50 K HA 0.438 4.758 4.320 0.000 0.000 0.320 50 K C -2.369 174.008 176.600 -0.373 0.000 1.255 50 K CA -0.157 55.856 56.287 -0.457 0.000 1.151 50 K CB 0.569 32.590 32.500 -0.798 0.000 1.421 50 K HN 0.463 nan 8.250 nan 0.000 0.448 51 V N 3.801 123.590 119.914 -0.208 0.000 2.327 51 V HA 0.138 4.258 4.120 0.000 0.000 0.272 51 V C 0.077 176.123 176.094 -0.080 0.000 1.019 51 V CA -0.914 61.309 62.300 -0.128 0.000 0.814 51 V CB 1.125 32.900 31.823 -0.080 0.000 1.040 51 V HN 0.677 nan 8.190 nan 0.000 0.440 52 D N 3.723 124.082 120.400 -0.068 0.000 2.668 52 D HA -0.076 4.564 4.640 0.000 0.000 0.285 52 D C 1.457 177.743 176.300 -0.022 0.000 1.492 52 D CA 0.558 54.536 54.000 -0.036 0.000 1.237 52 D CB 0.905 41.698 40.800 -0.011 0.000 1.153 52 D HN 0.480 nan 8.370 nan 0.000 0.571 53 V N 1.749 121.643 119.914 -0.033 0.000 2.568 53 V HA -0.225 3.895 4.120 0.000 0.000 0.253 53 V C 2.013 178.086 176.094 -0.035 0.000 1.072 53 V CA 1.213 63.492 62.300 -0.035 0.000 1.084 53 V CB -0.419 31.381 31.823 -0.040 0.000 0.676 53 V HN 0.323 nan 8.190 nan 0.000 0.469 54 E N 1.059 121.237 120.200 -0.035 0.000 2.070 54 E HA -0.207 4.143 4.350 0.000 0.000 0.197 54 E C 2.432 179.004 176.600 -0.047 0.000 1.004 54 E CA 1.773 58.145 56.400 -0.047 0.000 0.805 54 E CB -0.326 29.343 29.700 -0.052 0.000 0.744 54 E HN 0.637 nan 8.360 nan 0.000 0.451 55 R N 0.286 120.772 120.500 -0.025 0.000 2.052 55 R HA 0.110 4.450 4.340 0.000 0.000 0.224 55 R C 2.432 178.751 176.300 0.033 0.000 1.149 55 R CA 0.989 57.083 56.100 -0.011 0.000 0.962 55 R CB -0.901 29.428 30.300 0.050 0.000 0.856 55 R HN 0.147 nan 8.270 nan 0.000 0.433 56 A N 1.799 124.658 122.820 0.064 0.000 1.927 56 A HA -0.215 4.105 4.320 0.000 0.000 0.220 56 A C 2.229 179.819 177.584 0.011 0.000 1.185 56 A CA 1.614 53.696 52.037 0.074 0.000 0.639 56 A CB -0.521 18.493 19.000 0.024 0.000 0.820 56 A HN 0.243 nan 8.150 nan 0.000 0.451 57 R N -2.542 117.940 120.500 -0.031 0.000 2.189 57 R HA -0.070 4.270 4.340 0.000 0.000 0.218 57 R C 2.005 178.301 176.300 -0.007 0.000 1.074 57 R CA 1.242 57.306 56.100 -0.060 0.000 0.991 57 R CB -0.327 29.931 30.300 -0.070 0.000 0.883 57 R HN 0.834 nan 8.270 nan 0.000 0.457 58 Y N -0.299 119.905 120.300 -0.160 0.000 2.109 58 Y HA -0.258 4.292 4.550 0.000 0.000 0.281 58 Y C 1.638 177.445 175.900 -0.155 0.000 1.113 58 Y CA 1.284 59.239 58.100 -0.243 0.000 1.098 58 Y CB -0.388 37.793 38.460 -0.465 0.000 0.996 58 Y HN 0.025 nan 8.280 nan 0.000 0.485 59 W N 0.989 122.060 121.300 -0.382 0.000 2.401 59 W HA -0.226 4.434 4.660 0.000 0.000 0.264 59 W C 1.778 178.120 176.519 -0.294 0.000 1.209 59 W CA 0.539 57.608 57.345 -0.460 0.000 1.170 59 W CB -0.124 29.209 29.460 -0.212 0.000 1.134 59 W HN 0.236 nan 8.180 nan 0.000 0.587 60 L N -0.405 120.814 121.223 -0.007 0.000 2.307 60 L HA -0.074 4.266 4.340 0.000 0.000 0.211 60 L C 2.561 179.404 176.870 -0.045 0.000 1.099 60 L CA 1.063 55.887 54.840 -0.026 0.000 0.816 60 L CB -0.784 41.235 42.059 -0.067 0.000 0.952 60 L HN -0.083 nan 8.230 nan 0.000 0.455 61 S N -0.056 115.606 115.700 -0.064 0.000 2.481 61 S HA -0.057 4.413 4.470 0.000 0.000 0.231 61 S C 1.285 175.866 174.600 -0.031 0.000 0.996 61 S CA 0.703 58.885 58.200 -0.029 0.000 0.942 61 S CB -0.313 62.902 63.200 0.025 0.000 0.768 61 S HN 0.290 nan 8.310 nan 0.000 0.520 62 V N -1.993 117.878 119.914 -0.073 0.000 3.006 62 V HA 0.707 4.827 4.120 0.000 0.000 0.357 62 V C 0.741 176.833 176.094 -0.004 0.000 1.377 62 V CA -0.528 61.753 62.300 -0.032 0.000 1.198 62 V CB -0.950 30.838 31.823 -0.058 0.000 1.216 62 V HN 0.673 nan 8.190 nan 0.000 0.520 63 G N 0.240 109.036 108.800 -0.008 0.000 3.177 63 G HA2 0.340 4.300 3.960 0.000 0.000 0.682 63 G HA3 0.340 4.300 3.960 0.000 0.000 0.682 63 G C 0.078 174.975 174.900 -0.005 0.000 1.002 63 G CA -0.088 45.010 45.100 -0.003 0.000 0.910 63 G HN 2.155 nan 8.290 nan 0.000 0.538 64 A N 3.057 125.872 122.820 -0.008 0.000 3.076 64 A HA 0.508 4.828 4.320 0.000 0.000 0.192 64 A C 0.571 178.144 177.584 -0.019 0.000 1.076 64 A CA 0.400 52.421 52.037 -0.026 0.000 1.235 64 A CB 0.099 19.088 19.000 -0.017 0.000 1.249 64 A HN 1.448 nan 8.150 nan 0.000 0.622 65 Q N 1.398 121.193 119.800 -0.009 0.000 4.051 65 Q HA -0.089 4.251 4.340 0.000 0.000 0.398 65 Q C -2.270 173.729 176.000 -0.002 0.000 1.037 65 Q CA 0.597 56.401 55.803 0.002 0.000 1.328 65 Q CB -0.688 28.049 28.738 -0.003 0.000 1.070 65 Q HN 0.599 nan 8.270 nan 0.000 0.484 66 P HA 0.132 nan 4.420 nan 0.000 0.279 66 P C -0.318 176.986 177.300 0.008 0.000 1.252 66 P CA -0.434 62.674 63.100 0.013 0.000 0.811 66 P CB 0.790 32.516 31.700 0.044 0.000 1.035 67 T N 1.374 115.923 114.554 -0.008 0.000 2.855 67 T HA -0.022 4.328 4.350 0.000 0.000 0.322 67 T C 1.230 175.918 174.700 -0.020 0.000 1.088 67 T CA 0.199 62.288 62.100 -0.019 0.000 1.104 67 T CB -0.006 68.843 68.868 -0.033 0.000 0.996 67 T HN 0.414 nan 8.240 nan 0.000 0.549 68 D N 1.293 121.676 120.400 -0.028 0.000 2.085 68 D HA -0.092 4.548 4.640 0.000 0.000 0.199 68 D C 2.446 178.712 176.300 -0.058 0.000 0.981 68 D CA 1.831 55.810 54.000 -0.036 0.000 0.834 68 D CB -0.643 40.137 40.800 -0.033 0.000 0.992 68 D HN 0.745 nan 8.370 nan 0.000 0.457 69 T N -0.942 113.569 114.554 -0.071 0.000 3.051 69 T HA 0.081 4.431 4.350 0.000 0.000 0.269 69 T C 1.713 176.326 174.700 -0.144 0.000 1.127 69 T CA 1.235 63.273 62.100 -0.104 0.000 1.107 69 T CB 0.045 68.844 68.868 -0.116 0.000 0.898 69 T HN 0.059 nan 8.240 nan 0.000 0.517 70 A N 1.256 124.008 122.820 -0.114 0.000 1.956 70 A HA 0.291 4.612 4.320 0.000 0.000 0.212 70 A C 2.434 179.982 177.584 -0.060 0.000 1.188 70 A CA 0.784 52.749 52.037 -0.119 0.000 0.675 70 A CB -0.596 18.355 19.000 -0.081 0.000 0.845 70 A HN 0.505 nan 8.150 nan 0.000 0.455 71 R N 0.196 120.682 120.500 -0.024 0.000 2.103 71 R HA -0.205 4.136 4.340 0.000 0.000 0.242 71 R C 2.376 178.643 176.300 -0.055 0.000 1.142 71 R CA 1.863 57.980 56.100 0.027 0.000 0.960 71 R CB -0.349 29.949 30.300 -0.004 0.000 0.858 71 R HN 0.557 nan 8.270 nan 0.000 0.439 72 R N 0.743 121.182 120.500 -0.102 0.000 2.103 72 R HA -0.150 4.190 4.340 0.000 0.000 0.234 72 R C 2.267 178.517 176.300 -0.083 0.000 1.132 72 R CA 2.069 58.099 56.100 -0.116 0.000 0.925 72 R CB -0.609 29.635 30.300 -0.094 0.000 0.842 72 R HN 0.320 nan 8.270 nan 0.000 0.430 73 L N 1.202 122.367 121.223 -0.097 0.000 2.450 73 L HA -0.196 4.144 4.340 0.000 0.000 0.225 73 L C 2.219 179.066 176.870 -0.038 0.000 1.145 73 L CA 0.723 55.505 54.840 -0.097 0.000 0.801 73 L CB -0.339 41.598 42.059 -0.203 0.000 0.924 73 L HN 0.391 nan 8.230 nan 0.000 0.447 74 L N -1.155 120.090 121.223 0.037 0.000 2.200 74 L HA -0.054 4.286 4.340 0.000 0.000 0.200 74 L C 2.783 179.801 176.870 0.247 0.000 1.072 74 L CA 0.590 55.535 54.840 0.174 0.000 0.787 74 L CB -0.367 41.912 42.059 0.366 0.000 0.957 74 L HN 0.181 nan 8.230 nan 0.000 0.459 75 R N 0.581 121.158 120.500 0.128 0.000 2.080 75 R HA -0.251 4.089 4.340 0.000 0.000 0.236 75 R C 2.215 178.529 176.300 0.023 0.000 1.137 75 R CA 2.002 58.100 56.100 -0.002 0.000 0.943 75 R CB -0.295 29.780 30.300 -0.375 0.000 0.846 75 R HN 0.326 nan 8.270 nan 0.000 0.431 76 Q N -0.418 119.366 119.800 -0.027 0.000 2.515 76 Q HA -0.108 4.232 4.340 0.000 0.000 0.215 76 Q C 0.741 176.716 176.000 -0.041 0.000 0.983 76 Q CA 1.362 57.147 55.803 -0.030 0.000 0.905 76 Q CB 0.102 28.819 28.738 -0.035 0.000 0.961 76 Q HN 0.445 nan 8.270 nan 0.000 0.503 77 A N -0.423 122.388 122.820 -0.015 0.000 2.430 77 A HA 0.424 4.744 4.320 0.000 0.000 0.243 77 A C 0.961 178.550 177.584 0.008 0.000 1.254 77 A CA 0.348 52.364 52.037 -0.036 0.000 0.914 77 A CB 0.101 19.073 19.000 -0.048 0.000 0.998 77 A HN 0.455 nan 8.150 nan 0.000 0.515 78 G N -0.549 108.283 108.800 0.053 0.000 2.351 78 G HA2 -0.165 3.795 3.960 0.000 0.000 0.297 78 G HA3 -0.165 3.795 3.960 0.000 0.000 0.297 78 G C 0.435 175.385 174.900 0.084 0.000 1.054 78 G CA 0.350 45.495 45.100 0.075 0.000 1.123 78 G HN 0.794 nan 8.290 nan 0.000 0.512 79 V N -1.004 119.013 119.914 0.171 0.000 3.661 79 V HA 0.257 4.377 4.120 0.000 0.000 0.271 79 V C 1.961 177.975 176.094 -0.132 0.000 1.315 79 V CA 1.284 63.586 62.300 0.003 0.000 1.072 79 V CB -0.308 31.476 31.823 -0.065 0.000 0.830 79 V HN 0.428 nan 8.190 nan 0.000 0.443 80 F N -0.011 119.931 119.950 -0.014 0.000 2.500 80 F HA 0.336 4.863 4.527 0.000 0.000 0.285 80 F C 1.417 177.212 175.800 -0.008 0.000 1.088 80 F CA -0.609 57.386 58.000 -0.009 0.000 1.432 80 F CB -0.139 38.855 39.000 -0.010 0.000 1.131 80 F HN -0.108 nan 8.300 nan 0.000 0.582 81 R N 3.176 123.785 120.500 0.181 0.000 2.638 81 R HA -0.099 4.242 4.340 0.000 0.000 0.351 81 R C 1.236 177.568 176.300 0.054 0.000 0.871 81 R CA 0.107 56.264 56.100 0.094 0.000 1.091 81 R CB 0.229 30.568 30.300 0.065 0.000 0.900 81 R HN 0.327 nan 8.270 nan 0.000 0.405 82 Q N 3.580 123.408 119.800 0.046 0.000 2.360 82 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 82 Q C -0.031 175.979 176.000 0.015 0.000 0.915 82 Q CA 0.221 56.038 55.803 0.023 0.000 0.943 82 Q CB 0.371 29.123 28.738 0.022 0.000 1.064 82 Q HN 0.750 nan 8.270 nan 0.000 0.511 83 E N 0.009 120.220 120.200 0.019 0.000 4.807 83 E HA -0.281 4.069 4.350 0.000 0.000 0.171 83 E C 0.375 176.981 176.600 0.011 0.000 1.266 83 E CA 2.254 58.662 56.400 0.013 0.000 2.327 83 E CB -1.643 28.062 29.700 0.008 0.000 1.829 83 E HN 0.646 nan 8.360 nan 0.000 0.414 84 A N 0.000 122.826 122.820 0.009 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