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 2q8t_1_A DATA FIRST_RESID 10 DATA SEQUENCE PYHPSEccFT YTTYKIPRQR IMDYYETNSQ cSKPGIVFIT KRGHSVcTNP DATA SEQUENCE SDKWVQDYIK DM 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.089 177.300 -0.352 0.000 1.155 10 P CA 0.000 62.856 63.100 -0.407 0.000 0.800 10 P CB 0.000 31.261 31.700 -0.732 0.000 0.726 11 Y N 0.128 120.283 120.300 -0.243 0.000 2.544 11 Y HA -0.023 4.526 4.550 -0.000 0.000 0.286 11 Y C 1.476 177.349 175.900 -0.046 0.000 1.141 11 Y CA 0.479 58.515 58.100 -0.106 0.000 1.299 11 Y CB -0.126 38.315 38.460 -0.032 0.000 1.030 11 Y HN 0.519 nan 8.280 nan 0.000 0.543 12 H N -0.687 118.457 119.070 0.123 0.000 2.505 12 H HA 0.347 4.903 4.556 -0.000 0.000 0.355 12 H C -2.459 172.885 175.328 0.026 0.000 1.179 12 H CA -2.915 53.169 56.048 0.060 0.000 1.343 12 H CB -0.342 29.440 29.762 0.034 0.000 1.501 12 H HN -0.178 nan 8.280 nan 0.000 0.569 13 P HA 0.125 nan 4.420 nan 0.000 0.274 13 P C -0.817 176.553 177.300 0.116 0.000 1.246 13 P CA -0.564 62.584 63.100 0.080 0.000 0.795 13 P CB 1.112 32.861 31.700 0.082 0.000 1.006 14 S N 0.180 115.901 115.700 0.034 0.000 2.568 14 S HA 0.395 4.865 4.470 -0.001 0.000 0.302 14 S C -0.483 174.134 174.600 0.028 0.000 1.082 14 S CA -0.756 57.461 58.200 0.029 0.000 1.009 14 S CB 1.096 64.283 63.200 -0.021 0.000 1.069 14 S HN 0.324 nan 8.310 nan 0.000 0.500 15 E N 0.800 121.020 120.200 0.033 0.000 2.289 15 E HA 0.463 4.812 4.350 -0.001 0.000 0.278 15 E C -0.857 175.731 176.600 -0.020 0.000 1.032 15 E CA -0.046 56.379 56.400 0.042 0.000 0.854 15 E CB 0.440 30.232 29.700 0.153 0.000 1.046 15 E HN 0.579 nan 8.360 nan 0.000 0.409 16 c N 2.200 120.713 118.600 -0.146 0.000 2.889 16 c HA 0.558 5.128 4.570 -0.001 0.000 0.307 16 c C -0.413 173.356 174.090 -0.535 0.000 1.251 16 c CA -0.898 55.222 56.329 -0.349 0.000 1.593 16 c CB 1.282 43.481 42.510 -0.519 0.000 2.104 16 c HN 0.701 nan 8.230 nan 0.000 0.476 17 c N 1.617 119.893 118.600 -0.540 0.000 2.298 17 c HA 0.530 5.100 4.570 -0.001 0.000 0.323 17 c C 0.541 174.230 174.090 -0.668 0.000 1.284 17 c CA -0.281 55.772 56.329 -0.459 0.000 1.577 17 c CB -0.653 41.754 42.510 -0.172 0.000 2.249 17 c HN 0.906 nan 8.230 nan 0.000 0.497 18 F N 0.784 120.628 119.950 -0.176 0.000 2.717 18 F HA 0.234 4.761 4.527 -0.001 0.000 0.297 18 F C 1.477 177.103 175.800 -0.289 0.000 1.113 18 F CA 0.289 58.167 58.000 -0.203 0.000 1.319 18 F CB 0.001 38.933 39.000 -0.114 0.000 1.097 18 F HN 0.508 nan 8.300 nan 0.000 0.595 19 T N -0.454 113.990 114.554 -0.184 0.000 2.912 19 T HA 0.523 4.873 4.350 -0.001 0.000 0.299 19 T C -1.438 173.099 174.700 -0.272 0.000 1.052 19 T CA -0.348 61.612 62.100 -0.233 0.000 0.996 19 T CB 0.700 69.533 68.868 -0.059 0.000 1.070 19 T HN -0.169 nan 8.240 nan 0.000 0.465 20 Y N 1.247 121.542 120.300 -0.008 0.000 2.419 20 Y HA 0.524 5.073 4.550 -0.001 0.000 0.328 20 Y C 1.251 177.125 175.900 -0.042 0.000 1.162 20 Y CA -0.902 57.184 58.100 -0.024 0.000 1.174 20 Y CB 1.065 39.511 38.460 -0.025 0.000 1.228 20 Y HN 0.523 nan 8.280 nan 0.000 0.473 21 T N 0.346 114.971 114.554 0.119 0.000 2.926 21 T HA 0.081 4.430 4.350 -0.001 0.000 0.307 21 T C 1.123 175.805 174.700 -0.030 0.000 1.059 21 T CA 0.372 62.413 62.100 -0.099 0.000 1.122 21 T CB 0.255 68.994 68.868 -0.215 0.000 0.972 21 T HN 0.891 nan 8.240 nan 0.000 0.545 22 T N 1.949 116.417 114.554 -0.144 0.000 3.107 22 T HA 0.206 4.555 4.350 -0.001 0.000 0.249 22 T C 0.100 174.854 174.700 0.090 0.000 1.096 22 T CA -0.141 61.979 62.100 0.033 0.000 1.012 22 T CB -0.379 68.536 68.868 0.079 0.000 0.977 22 T HN 0.680 nan 8.240 nan 0.000 0.527 23 Y N -0.434 119.910 120.300 0.074 0.000 2.536 23 Y HA 0.720 5.270 4.550 -0.001 0.000 0.347 23 Y C -0.266 175.390 175.900 -0.406 0.000 1.000 23 Y CA -2.785 55.247 58.100 -0.113 0.000 1.051 23 Y CB 1.183 39.579 38.460 -0.107 0.000 1.259 23 Y HN -0.142 nan 8.280 nan 0.000 0.468 24 K N 2.721 122.725 120.400 -0.660 0.000 2.412 24 K HA 0.332 4.652 4.320 -0.001 0.000 0.281 24 K C -0.916 175.217 176.600 -0.777 0.000 1.027 24 K CA -0.089 55.220 56.287 -1.629 0.000 0.989 24 K CB 0.271 32.038 32.500 -1.222 0.000 0.935 24 K HN 0.813 nan 8.250 nan 0.000 0.475 25 I N 7.153 127.245 120.570 -0.797 0.000 2.395 25 I HA 0.170 4.339 4.170 -0.001 0.000 0.289 25 I C -1.961 174.117 176.117 -0.064 0.000 1.023 25 I CA -2.574 58.624 61.300 -0.169 0.000 1.350 25 I CB 1.246 39.272 38.000 0.042 0.000 1.409 25 I HN 0.508 nan 8.210 nan 0.000 0.507 26 P HA 0.026 nan 4.420 nan 0.000 0.262 26 P C 0.593 177.864 177.300 -0.048 0.000 1.199 26 P CA -0.166 62.914 63.100 -0.032 0.000 0.763 26 P CB 0.443 32.112 31.700 -0.051 0.000 0.790 27 R N 2.991 123.419 120.500 -0.119 0.000 2.140 27 R HA -0.232 4.108 4.340 -0.001 0.000 0.250 27 R C 1.485 177.634 176.300 -0.252 0.000 1.150 27 R CA 1.800 57.643 56.100 -0.429 0.000 0.966 27 R CB -0.292 29.665 30.300 -0.573 0.000 0.869 27 R HN 0.525 nan 8.270 nan 0.000 0.445 28 Q N -0.119 119.593 119.800 -0.146 0.000 2.439 28 Q HA -0.083 4.257 4.340 -0.001 0.000 0.211 28 Q C 1.486 177.446 176.000 -0.067 0.000 0.978 28 Q CA 0.918 56.664 55.803 -0.095 0.000 0.897 28 Q CB -0.012 28.685 28.738 -0.068 0.000 0.956 28 Q HN 0.210 nan 8.270 nan 0.000 0.483 29 R N -0.284 120.179 120.500 -0.061 0.000 2.317 29 R HA 0.199 4.539 4.340 -0.001 0.000 0.208 29 R C 0.383 176.677 176.300 -0.011 0.000 0.914 29 R CA -0.090 55.991 56.100 -0.032 0.000 1.060 29 R CB 0.564 30.851 30.300 -0.021 0.000 1.015 29 R HN 0.125 nan 8.270 nan 0.000 0.498 30 I N 1.119 121.668 120.570 -0.036 0.000 2.365 30 I HA 0.127 4.297 4.170 -0.001 0.000 0.291 30 I C 1.153 177.296 176.117 0.044 0.000 1.004 30 I CA -0.255 61.050 61.300 0.010 0.000 1.311 30 I CB 1.647 39.599 38.000 -0.080 0.000 1.401 30 I HN -0.059 nan 8.210 nan 0.000 0.491 31 M N 3.344 123.008 119.600 0.107 0.000 2.653 31 M HA 0.204 4.683 4.480 -0.001 0.000 0.259 31 M C -0.035 176.360 176.300 0.159 0.000 1.244 31 M CA 1.100 56.463 55.300 0.105 0.000 1.163 31 M CB 0.436 33.088 32.600 0.087 0.000 1.309 31 M HN 0.647 nan 8.290 nan 0.000 0.509 32 D N -1.932 118.613 120.400 0.242 0.000 2.713 32 D HA 0.350 4.990 4.640 -0.001 0.000 0.306 32 D C -1.833 174.704 176.300 0.396 0.000 1.299 32 D CA -0.217 53.939 54.000 0.259 0.000 0.823 32 D CB 1.202 42.092 40.800 0.149 0.000 1.353 32 D HN 0.071 nan 8.370 nan 0.000 0.447 33 Y N -1.190 119.191 120.300 0.136 0.000 2.624 33 Y HA 0.669 5.219 4.550 -0.000 0.000 0.334 33 Y C -1.857 174.036 175.900 -0.012 0.000 1.155 33 Y CA -1.204 56.851 58.100 -0.075 0.000 1.046 33 Y CB 0.866 39.164 38.460 -0.271 0.000 1.316 33 Y HN 0.436 nan 8.280 nan 0.000 0.457 34 Y N -1.082 119.093 120.300 -0.209 0.000 2.625 34 Y HA 0.693 5.243 4.550 -0.000 0.000 0.338 34 Y C -1.502 174.368 175.900 -0.051 0.000 1.123 34 Y CA -1.790 56.158 58.100 -0.254 0.000 1.046 34 Y CB 1.363 39.704 38.460 -0.198 0.000 1.299 34 Y HN 0.704 nan 8.280 nan 0.000 0.464 35 E N 1.571 121.875 120.200 0.173 0.000 2.249 35 E HA 0.344 4.694 4.350 -0.001 0.000 0.280 35 E C -0.324 176.395 176.600 0.198 0.000 1.016 35 E CA -0.764 55.697 56.400 0.102 0.000 0.830 35 E CB 1.430 31.177 29.700 0.078 0.000 1.081 35 E HN 0.750 nan 8.360 nan 0.000 0.395 36 T N 0.509 115.130 114.554 0.112 0.000 2.795 36 T HA -0.033 4.317 4.350 -0.001 0.000 0.314 36 T C 0.644 175.377 174.700 0.056 0.000 1.069 36 T CA -0.792 61.376 62.100 0.113 0.000 1.071 36 T CB 0.504 69.387 68.868 0.025 0.000 0.988 36 T HN 0.380 nan 8.240 nan 0.000 0.543 37 N N 0.773 119.492 118.700 0.031 0.000 2.357 37 N HA -0.068 4.672 4.740 -0.001 0.000 0.257 37 N C 1.422 176.930 175.510 -0.004 0.000 1.250 37 N CA 0.337 53.389 53.050 0.003 0.000 0.862 37 N CB 0.695 39.172 38.487 -0.015 0.000 1.066 37 N HN 0.747 nan 8.380 nan 0.000 0.468 38 S N 3.398 119.095 115.700 -0.005 0.000 2.420 38 S HA -0.218 4.251 4.470 -0.001 0.000 0.237 38 S C 1.400 175.994 174.600 -0.010 0.000 1.023 38 S CA 1.194 59.390 58.200 -0.007 0.000 0.991 38 S CB -0.118 63.077 63.200 -0.008 0.000 0.792 38 S HN 0.704 nan 8.310 nan 0.000 0.488 39 Q N 0.082 119.872 119.800 -0.016 0.000 2.435 39 Q HA 0.103 4.443 4.340 -0.001 0.000 0.207 39 Q C 0.537 176.534 176.000 -0.005 0.000 0.956 39 Q CA 0.065 55.859 55.803 -0.016 0.000 0.917 39 Q CB -0.428 28.293 28.738 -0.029 0.000 0.997 39 Q HN 0.502 nan 8.270 nan 0.000 0.497 40 c N 1.403 119.997 118.600 -0.010 0.000 2.703 40 c HA -0.027 4.543 4.570 -0.001 0.000 0.411 40 c C 2.273 176.369 174.090 0.010 0.000 1.290 40 c CA 0.217 56.538 56.329 -0.013 0.000 2.054 40 c CB 0.649 43.123 42.510 -0.061 0.000 2.732 40 c HN 0.571 nan 8.230 nan 0.000 0.650 41 S N 1.279 117.004 115.700 0.041 0.000 2.387 41 S HA -0.060 4.410 4.470 -0.001 0.000 0.226 41 S C 0.229 174.855 174.600 0.043 0.000 1.026 41 S CA 0.632 58.867 58.200 0.058 0.000 0.972 41 S CB -0.218 63.047 63.200 0.108 0.000 0.814 41 S HN 0.878 nan 8.310 nan 0.000 0.477 42 K N 1.877 122.295 120.400 0.029 0.000 2.318 42 K HA 0.667 4.986 4.320 -0.001 0.000 0.249 42 K C -3.282 173.342 176.600 0.040 0.000 0.942 42 K CA -2.481 53.834 56.287 0.047 0.000 0.808 42 K CB 1.219 33.764 32.500 0.075 0.000 1.189 42 K HN -0.021 nan 8.250 nan 0.000 0.428 43 P HA 0.260 nan 4.420 nan 0.000 0.284 43 P C -0.659 176.680 177.300 0.064 0.000 1.253 43 P CA -0.369 62.750 63.100 0.031 0.000 0.800 43 P CB 1.505 33.205 31.700 -0.001 0.000 0.961 44 G N 2.295 111.106 108.800 0.018 0.000 2.620 44 G HA2 0.575 4.534 3.960 -0.001 0.000 0.301 44 G HA3 0.575 4.534 3.960 -0.001 0.000 0.301 44 G C -1.440 173.394 174.900 -0.110 0.000 1.347 44 G CA -0.468 44.646 45.100 0.024 0.000 0.971 44 G HN 0.350 nan 8.290 nan 0.000 0.488 45 I N 1.840 122.279 120.570 -0.218 0.000 2.362 45 I HA 0.306 4.475 4.170 -0.001 0.000 0.289 45 I C -0.177 175.670 176.117 -0.449 0.000 0.994 45 I CA -0.815 60.266 61.300 -0.365 0.000 1.158 45 I CB 1.522 39.205 38.000 -0.529 0.000 1.315 45 I HN 0.068 nan 8.210 nan 0.000 0.451 46 V N 7.335 126.896 119.914 -0.588 0.000 2.350 46 V HA 0.341 4.460 4.120 -0.001 0.000 0.276 46 V C -0.144 175.614 176.094 -0.559 0.000 1.028 46 V CA -0.517 61.416 62.300 -0.611 0.000 0.860 46 V CB 0.891 32.109 31.823 -1.009 0.000 0.990 46 V HN 0.318 nan 8.190 nan 0.000 0.453 47 F N 4.697 124.606 119.950 -0.069 0.000 2.385 47 F HA 0.574 5.101 4.527 -0.001 0.000 0.336 47 F C 0.337 176.178 175.800 0.067 0.000 1.100 47 F CA -0.700 57.335 58.000 0.060 0.000 1.116 47 F CB 1.242 40.343 39.000 0.167 0.000 1.166 47 F HN 0.266 nan 8.300 nan 0.000 0.511 48 I N 2.260 123.018 120.570 0.314 0.000 2.339 48 I HA 0.260 4.430 4.170 -0.001 0.000 0.290 48 I C 0.303 176.551 176.117 0.218 0.000 0.994 48 I CA -0.426 61.013 61.300 0.232 0.000 1.191 48 I CB 1.509 39.629 38.000 0.199 0.000 1.343 48 I HN 0.669 nan 8.210 nan 0.000 0.458 49 T N 1.675 116.337 114.554 0.181 0.000 2.881 49 T HA 0.320 4.670 4.350 -0.001 0.000 0.278 49 T C 0.962 175.696 174.700 0.057 0.000 0.982 49 T CA -0.701 61.467 62.100 0.113 0.000 0.989 49 T CB 1.168 70.087 68.868 0.086 0.000 1.058 49 T HN 0.534 nan 8.240 nan 0.000 0.529 50 K N -0.112 120.298 120.400 0.017 0.000 2.281 50 K HA -0.050 4.269 4.320 -0.001 0.000 0.203 50 K C 2.254 178.830 176.600 -0.041 0.000 1.046 50 K CA 1.048 57.331 56.287 -0.006 0.000 0.938 50 K CB -0.103 32.388 32.500 -0.015 0.000 0.737 50 K HN 0.499 nan 8.250 nan 0.000 0.458 51 R N -0.379 120.053 120.500 -0.113 0.000 2.313 51 R HA 0.010 4.350 4.340 -0.001 0.000 0.199 51 R C 0.914 177.152 176.300 -0.102 0.000 0.958 51 R CA 0.554 56.536 56.100 -0.197 0.000 1.047 51 R CB 0.318 30.334 30.300 -0.473 0.000 0.955 51 R HN 0.356 nan 8.270 nan 0.000 0.481 52 G N 0.931 109.731 108.800 0.000 0.000 2.136 52 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.242 52 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.242 52 G C -0.236 174.804 174.900 0.233 0.000 0.989 52 G CA -0.145 45.020 45.100 0.107 0.000 0.682 52 G HN 0.509 nan 8.290 nan 0.000 0.522 53 H N 0.131 119.253 119.070 0.088 0.000 2.505 53 H HA 0.558 5.113 4.556 -0.001 0.000 0.351 53 H C -0.094 175.302 175.328 0.113 0.000 1.151 53 H CA -0.049 56.055 56.048 0.094 0.000 1.339 53 H CB 1.262 31.080 29.762 0.093 0.000 1.483 53 H HN 0.193 nan 8.280 nan 0.000 0.558 54 S N 1.806 117.634 115.700 0.213 0.000 2.449 54 S HA 0.323 4.793 4.470 -0.001 0.000 0.310 54 S C -0.676 174.004 174.600 0.133 0.000 1.096 54 S CA -0.769 57.525 58.200 0.157 0.000 1.095 54 S CB 1.300 64.581 63.200 0.134 0.000 1.007 54 S HN 0.278 nan 8.310 nan 0.000 0.474 55 V N 2.720 122.722 119.914 0.146 0.000 2.443 55 V HA 0.267 4.386 4.120 -0.001 0.000 0.293 55 V C -0.127 176.042 176.094 0.125 0.000 1.021 55 V CA -0.887 61.511 62.300 0.162 0.000 0.848 55 V CB 1.232 33.208 31.823 0.256 0.000 0.998 55 V HN 0.990 nan 8.190 nan 0.000 0.424 56 c N 4.745 123.396 118.600 0.086 0.000 2.629 56 c HA 0.609 5.178 4.570 -0.001 0.000 0.410 56 c C 1.052 175.248 174.090 0.178 0.000 1.339 56 c CA 0.076 56.456 56.329 0.086 0.000 1.810 56 c CB -0.266 42.286 42.510 0.069 0.000 2.549 56 c HN 1.021 nan 8.230 nan 0.000 0.589 57 T N 1.056 115.670 114.554 0.101 0.000 2.896 57 T HA 0.359 4.709 4.350 -0.001 0.000 0.297 57 T C -0.689 173.757 174.700 -0.424 0.000 1.108 57 T CA -0.698 61.375 62.100 -0.044 0.000 1.004 57 T CB 1.267 70.079 68.868 -0.094 0.000 1.159 57 T HN 0.525 nan 8.240 nan 0.000 0.499 58 N N 2.184 120.398 118.700 -0.810 0.000 2.401 58 N HA 0.318 5.058 4.740 -0.001 0.000 0.255 58 N C -1.807 173.291 175.510 -0.688 0.000 1.110 58 N CA -2.207 50.101 53.050 -1.237 0.000 0.949 58 N CB 1.278 39.120 38.487 -1.076 0.000 1.110 58 N HN 0.345 nan 8.380 nan 0.000 0.490 59 P HA -0.098 nan 4.420 nan 0.000 0.222 59 P C 1.006 178.117 177.300 -0.316 0.000 1.147 59 P CA 0.987 63.864 63.100 -0.371 0.000 0.790 59 P CB 0.181 31.729 31.700 -0.253 0.000 0.780 60 S N -2.302 113.214 115.700 -0.307 0.000 2.603 60 S HA -0.004 4.466 4.470 -0.001 0.000 0.220 60 S C 0.575 175.039 174.600 -0.227 0.000 0.967 60 S CA -0.078 57.990 58.200 -0.220 0.000 0.920 60 S CB -0.917 62.190 63.200 -0.156 0.000 0.773 60 S HN -0.043 nan 8.310 nan 0.000 0.529 61 D N 2.039 122.240 120.400 -0.332 0.000 2.308 61 D HA 0.290 4.929 4.640 -0.001 0.000 0.251 61 D C 0.893 176.986 176.300 -0.345 0.000 1.127 61 D CA -0.225 53.584 54.000 -0.320 0.000 0.876 61 D CB 1.494 42.004 40.800 -0.484 0.000 1.176 61 D HN 0.079 nan 8.370 nan 0.000 0.446 62 K N 3.393 123.695 120.400 -0.163 0.000 2.032 62 K HA -0.130 4.189 4.320 -0.001 0.000 0.209 62 K C 1.946 178.479 176.600 -0.111 0.000 1.048 62 K CA 1.358 57.587 56.287 -0.097 0.000 0.927 62 K CB -0.332 32.170 32.500 0.002 0.000 0.712 62 K HN 0.715 nan 8.250 nan 0.000 0.441 63 W N 0.100 121.295 121.300 -0.176 0.000 2.350 63 W HA -0.131 4.528 4.660 -0.001 0.000 0.289 63 W C 1.396 177.635 176.519 -0.466 0.000 1.215 63 W CA 0.846 57.992 57.345 -0.331 0.000 1.236 63 W CB -1.048 28.171 29.460 -0.403 0.000 1.130 63 W HN -0.109 nan 8.180 nan 0.000 0.541 64 V N 2.412 121.651 119.914 -1.125 0.000 2.261 64 V HA -0.344 3.776 4.120 -0.001 0.000 0.246 64 V C 2.821 178.722 176.094 -0.322 0.000 1.047 64 V CA 2.734 64.511 62.300 -0.872 0.000 1.015 64 V CB -1.153 30.106 31.823 -0.940 0.000 0.642 64 V HN 0.179 nan 8.190 nan 0.000 0.446 65 Q N -0.330 119.298 119.800 -0.287 0.000 2.096 65 Q HA -0.241 4.098 4.340 -0.001 0.000 0.204 65 Q C 2.036 178.002 176.000 -0.057 0.000 0.982 65 Q CA 1.843 57.551 55.803 -0.158 0.000 0.850 65 Q CB -0.305 28.350 28.738 -0.138 0.000 0.901 65 Q HN 0.603 nan 8.270 nan 0.000 0.422 66 D N -0.421 119.976 120.400 -0.005 0.000 2.117 66 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 66 D C 1.686 178.127 176.300 0.235 0.000 0.987 66 D CA 1.117 55.183 54.000 0.110 0.000 0.829 66 D CB -0.140 40.756 40.800 0.159 0.000 0.961 66 D HN 0.251 nan 8.370 nan 0.000 0.460 67 Y N 0.860 121.170 120.300 0.017 0.000 2.163 67 Y HA 0.007 4.556 4.550 -0.001 0.000 0.288 67 Y C 2.491 178.384 175.900 -0.011 0.000 1.136 67 Y CA -0.154 57.960 58.100 0.023 0.000 1.147 67 Y CB -0.835 37.631 38.460 0.011 0.000 0.987 67 Y HN -0.016 nan 8.280 nan 0.000 0.509 68 I N 0.147 120.766 120.570 0.082 0.000 2.208 68 I HA -0.359 3.810 4.170 -0.001 0.000 0.245 68 I C 2.552 178.588 176.117 -0.135 0.000 1.097 68 I CA 1.703 62.850 61.300 -0.254 0.000 1.363 68 I CB -0.297 37.475 38.000 -0.379 0.000 1.051 68 I HN 0.157 nan 8.210 nan 0.000 0.413 69 K N 0.919 121.295 120.400 -0.039 0.000 2.025 69 K HA -0.279 4.040 4.320 -0.001 0.000 0.207 69 K C 1.949 178.561 176.600 0.021 0.000 1.049 69 K CA 2.022 58.306 56.287 -0.005 0.000 0.933 69 K CB -0.318 32.185 32.500 0.005 0.000 0.714 69 K HN 0.324 nan 8.250 nan 0.000 0.438 70 D N 0.025 120.446 120.400 0.035 0.000 2.264 70 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 70 D C 0.617 176.940 176.300 0.038 0.000 0.966 70 D CA 0.628 54.646 54.000 0.028 0.000 0.864 70 D CB 0.227 41.035 40.800 0.014 0.000 0.933 70 D HN 0.287 nan 8.370 nan 0.000 0.499 71 M N 0.000 119.635 119.600 0.059 0.000 0.000 71 M HA 0.000 4.480 4.480 -0.001 0.000 0.000 71 M CA 0.000 55.377 55.300 0.127 0.000 0.000 71 M CB 0.000 32.724 32.600 0.206 0.000 0.000 71 M HN 0.000 nan 8.290 nan 0.000 0.000