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 3i9d_1_S 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 V N 2.907 122.784 119.914 -0.062 0.000 2.790 2 V HA 0.122 4.242 4.120 0.000 0.000 0.304 2 V C -0.021 176.008 176.094 -0.109 0.000 1.142 2 V CA 1.308 63.543 62.300 -0.108 0.000 1.282 2 V CB -0.058 31.671 31.823 -0.156 0.000 0.877 2 V HN 0.917 nan 8.190 nan 0.000 0.504 3 K N 4.757 125.082 120.400 -0.124 0.000 2.283 3 K HA 0.728 5.048 4.320 0.000 0.000 0.257 3 K C -1.709 174.822 176.600 -0.115 0.000 1.066 3 K CA -1.041 55.189 56.287 -0.095 0.000 0.891 3 K CB 2.019 34.490 32.500 -0.048 0.000 1.438 3 K HN 0.487 nan 8.250 nan 0.000 0.464 4 I N 2.025 122.558 120.570 -0.061 0.000 2.497 4 I HA 0.350 4.520 4.170 0.000 0.000 0.284 4 I C -0.402 175.701 176.117 -0.023 0.000 1.060 4 I CA -0.304 60.970 61.300 -0.043 0.000 1.071 4 I CB 1.544 39.544 38.000 0.000 0.000 1.216 4 I HN 0.603 nan 8.210 nan 0.000 0.442 5 R N 4.197 124.680 120.500 -0.028 0.000 3.006 5 R HA 0.751 5.091 4.340 0.000 0.000 0.261 5 R C -1.776 174.526 176.300 0.004 0.000 1.113 5 R CA -0.995 55.103 56.100 -0.004 0.000 0.973 5 R CB 0.843 31.151 30.300 0.014 0.000 1.341 5 R HN 0.135 nan 8.270 nan 0.000 0.437 6 L N 1.184 122.450 121.223 0.072 0.000 2.264 6 L HA 0.531 4.871 4.340 0.000 0.000 0.289 6 L C -0.110 176.811 176.870 0.086 0.000 1.044 6 L CA -0.301 54.633 54.840 0.157 0.000 0.807 6 L CB 1.480 43.800 42.059 0.435 0.000 1.192 6 L HN 0.835 nan 8.230 nan 0.000 0.425 7 A N 4.216 127.018 122.820 -0.030 0.000 3.000 7 A HA 0.307 4.627 4.320 0.000 0.000 0.315 7 A C 0.589 178.153 177.584 -0.034 0.000 1.434 7 A CA -0.646 51.379 52.037 -0.020 0.000 1.108 7 A CB -0.440 18.520 19.000 -0.067 0.000 1.171 7 A HN 0.692 nan 8.150 nan 0.000 0.524 8 R N 2.331 122.730 120.500 -0.169 0.000 2.770 8 R HA 0.048 4.388 4.340 0.000 0.000 0.361 8 R C -0.776 175.606 176.300 0.137 0.000 0.860 8 R CA 0.785 56.656 56.100 -0.382 0.000 1.071 8 R CB -0.374 29.576 30.300 -0.583 0.000 0.907 8 R HN 0.688 nan 8.270 nan 0.000 0.403 9 F N 2.153 122.008 119.950 -0.159 0.000 2.725 9 F HA 0.384 4.911 4.527 0.000 0.000 0.215 9 F C 1.994 177.759 175.800 -0.058 0.000 1.181 9 F CA -0.282 57.678 58.000 -0.067 0.000 0.982 9 F CB -0.100 38.894 39.000 -0.010 0.000 2.121 9 F HN 0.732 nan 8.300 nan 0.000 0.589 10 G N 0.475 109.401 108.800 0.210 0.000 2.556 10 G HA2 -0.202 3.758 3.960 0.000 0.000 0.283 10 G HA3 -0.202 3.758 3.960 0.000 0.000 0.283 10 G C -0.687 174.201 174.900 -0.020 0.000 1.177 10 G CA -0.037 45.075 45.100 0.021 0.000 0.978 10 G HN 1.146 nan 8.290 nan 0.000 0.554 11 S N -0.941 114.750 115.700 -0.015 0.000 2.638 11 S HA 0.660 5.130 4.470 0.000 0.000 0.274 11 S C -0.515 174.085 174.600 -0.000 0.000 1.157 11 S CA 0.112 58.301 58.200 -0.019 0.000 0.826 11 S CB 2.173 65.355 63.200 -0.029 0.000 1.139 11 S HN 1.080 nan 8.310 nan 0.000 0.474 12 K N 0.593 120.973 120.400 -0.034 0.000 2.451 12 K HA 0.005 4.325 4.320 0.000 0.000 0.280 12 K C -0.391 176.198 176.600 -0.018 0.000 1.020 12 K CA 0.291 56.518 56.287 -0.101 0.000 1.008 12 K CB -0.158 32.254 32.500 -0.147 0.000 0.917 12 K HN 0.772 nan 8.250 nan 0.000 0.478 13 H N 0.996 120.096 119.070 0.049 0.000 2.899 13 H HA -0.193 4.363 4.556 0.000 0.000 0.282 13 H C -0.703 174.669 175.328 0.074 0.000 1.198 13 H CA 1.253 57.334 56.048 0.055 0.000 1.140 13 H CB -1.322 28.463 29.762 0.038 0.000 1.317 13 H HN 0.710 nan 8.280 nan 0.000 0.375 14 N N -0.250 118.561 118.700 0.184 0.000 2.598 14 N HA 0.191 4.931 4.740 0.000 0.000 0.295 14 N C -2.890 172.826 175.510 0.342 0.000 1.729 14 N CA -1.244 51.936 53.050 0.217 0.000 0.877 14 N CB 0.718 39.275 38.487 0.117 0.000 1.405 14 N HN -0.027 nan 8.380 nan 0.000 0.491 15 P HA -0.042 nan 4.420 nan 0.000 0.259 15 P C -1.076 176.412 177.300 0.313 0.000 1.155 15 P CA 1.045 64.315 63.100 0.283 0.000 0.759 15 P CB 0.208 32.063 31.700 0.258 0.000 0.753 16 H N 1.559 120.735 119.070 0.177 0.000 3.099 16 H HA 0.429 4.985 4.556 0.000 0.000 0.342 16 H C -0.677 174.767 175.328 0.193 0.000 1.054 16 H CA -0.173 55.975 56.048 0.167 0.000 1.328 16 H CB 0.526 30.339 29.762 0.084 0.000 1.876 16 H HN 0.289 nan 8.280 nan 0.000 0.495 17 Y N 0.945 121.247 120.300 0.003 0.000 2.732 17 Y HA 0.701 5.251 4.550 0.000 0.000 0.327 17 Y C 0.130 175.997 175.900 -0.055 0.000 1.162 17 Y CA -1.086 57.021 58.100 0.011 0.000 1.238 17 Y CB 1.382 39.902 38.460 0.101 0.000 1.443 17 Y HN 0.315 nan 8.280 nan 0.000 0.584 18 R N 1.006 121.533 120.500 0.045 0.000 2.508 18 R HA 0.370 4.710 4.340 0.000 0.000 0.283 18 R C -1.827 174.411 176.300 -0.103 0.000 1.120 18 R CA -0.682 55.340 56.100 -0.130 0.000 0.958 18 R CB 1.565 31.541 30.300 -0.539 0.000 1.215 18 R HN 0.420 nan 8.270 nan 0.000 0.427 19 I N 4.001 124.534 120.570 -0.063 0.000 2.436 19 I HA 0.201 4.371 4.170 0.000 0.000 0.289 19 I C 0.431 176.470 176.117 -0.129 0.000 1.083 19 I CA 0.113 61.367 61.300 -0.076 0.000 1.372 19 I CB 0.602 38.556 38.000 -0.077 0.000 1.408 19 I HN 0.294 nan 8.210 nan 0.000 0.516 20 V N 7.686 127.514 119.914 -0.143 0.000 3.188 20 V HA 0.617 4.737 4.120 0.000 0.000 0.305 20 V C -1.100 174.932 176.094 -0.104 0.000 1.232 20 V CA -0.659 61.528 62.300 -0.189 0.000 1.043 20 V CB 2.969 34.484 31.823 -0.512 0.000 1.068 20 V HN 0.436 nan 8.190 nan 0.000 0.439 21 V N 1.526 121.399 119.914 -0.067 0.000 2.384 21 V HA 0.947 5.067 4.120 0.000 0.000 0.287 21 V C -0.390 175.664 176.094 -0.067 0.000 1.020 21 V CA 0.134 62.345 62.300 -0.149 0.000 0.850 21 V CB 0.803 32.374 31.823 -0.420 0.000 0.987 21 V HN 1.113 nan 8.190 nan 0.000 0.436 22 T N 1.778 116.290 114.554 -0.071 0.000 2.731 22 T HA 0.296 4.646 4.350 0.000 0.000 0.300 22 T C -1.332 173.337 174.700 -0.051 0.000 1.283 22 T CA -0.424 61.672 62.100 -0.006 0.000 1.005 22 T CB 2.024 70.954 68.868 0.104 0.000 1.420 22 T HN 0.989 nan 8.240 nan 0.000 0.503 23 D N 0.388 120.771 120.400 -0.027 0.000 2.382 23 D HA 0.349 4.989 4.640 0.000 0.000 0.240 23 D C 1.184 177.472 176.300 -0.019 0.000 1.146 23 D CA 0.482 54.462 54.000 -0.033 0.000 0.897 23 D CB 1.640 42.429 40.800 -0.019 0.000 1.197 23 D HN 0.637 nan 8.370 nan 0.000 0.432 24 A N 4.321 127.127 122.820 -0.023 0.000 1.930 24 A HA -0.145 4.175 4.320 0.000 0.000 0.217 24 A C 1.849 179.432 177.584 -0.002 0.000 1.175 24 A CA 1.002 53.031 52.037 -0.012 0.000 0.627 24 A CB -0.087 18.904 19.000 -0.015 0.000 0.815 24 A HN 0.652 nan 8.150 nan 0.000 0.443 25 R N -1.020 119.479 120.500 -0.002 0.000 2.310 25 R HA 0.155 4.495 4.340 0.000 0.000 0.202 25 R C 1.167 177.472 176.300 0.008 0.000 0.933 25 R CA -0.340 55.762 56.100 0.003 0.000 1.054 25 R CB 0.034 30.334 30.300 -0.000 0.000 0.985 25 R HN 0.251 nan 8.270 nan 0.000 0.489 26 R N 1.979 122.486 120.500 0.011 0.000 3.066 26 R HA 0.158 4.498 4.340 0.000 0.000 0.220 26 R C 0.377 176.695 176.300 0.029 0.000 1.122 26 R CA 0.224 56.337 56.100 0.021 0.000 1.083 26 R CB 0.248 30.567 30.300 0.033 0.000 0.947 26 R HN -0.051 nan 8.270 nan 0.000 0.495 27 K N -0.122 120.304 120.400 0.043 0.000 2.258 27 K HA 0.157 4.477 4.320 0.000 0.000 0.236 27 K C 1.055 177.695 176.600 0.066 0.000 1.008 27 K CA -0.525 55.789 56.287 0.045 0.000 0.869 27 K CB 1.553 34.077 32.500 0.040 0.000 1.171 27 K HN 0.288 nan 8.250 nan 0.000 0.447 28 R N 0.664 121.201 120.500 0.062 0.000 2.127 28 R HA -0.098 4.242 4.340 0.000 0.000 0.219 28 R C 0.007 176.387 176.300 0.132 0.000 1.133 28 R CA 2.239 58.385 56.100 0.078 0.000 0.890 28 R CB -0.367 29.967 30.300 0.057 0.000 0.804 28 R HN 0.556 nan 8.270 nan 0.000 0.443 29 D N 0.574 121.056 120.400 0.136 0.000 2.994 29 D HA 0.216 4.856 4.640 0.000 0.000 0.240 29 D C -0.609 175.794 176.300 0.172 0.000 1.195 29 D CA 0.435 54.564 54.000 0.215 0.000 0.957 29 D CB 0.376 41.223 40.800 0.079 0.000 1.105 29 D HN 0.464 nan 8.370 nan 0.000 0.477 30 G N 0.532 109.447 108.800 0.192 0.000 2.415 30 G HA2 0.310 4.270 3.960 0.000 0.000 0.327 30 G HA3 0.310 4.270 3.960 0.000 0.000 0.327 30 G C -0.098 174.902 174.900 0.168 0.000 1.182 30 G CA -1.035 44.144 45.100 0.131 0.000 0.924 30 G HN 0.169 nan 8.290 nan 0.000 0.470 31 K N 1.045 121.465 120.400 0.034 0.000 2.464 31 K HA -0.102 4.218 4.320 0.000 0.000 0.265 31 K C -0.755 175.820 176.600 -0.040 0.000 1.055 31 K CA 0.674 56.885 56.287 -0.127 0.000 1.161 31 K CB -0.234 32.193 32.500 -0.121 0.000 0.804 31 K HN 0.543 nan 8.250 nan 0.000 0.486 32 Y N 2.007 122.339 120.300 0.053 0.000 2.568 32 Y HA 0.349 4.899 4.550 0.000 0.000 0.327 32 Y C 1.246 177.163 175.900 0.027 0.000 1.163 32 Y CA -1.574 56.544 58.100 0.030 0.000 1.219 32 Y CB 0.280 38.764 38.460 0.039 0.000 1.308 32 Y HN 0.224 nan 8.280 nan 0.000 0.503 33 I N 0.138 120.814 120.570 0.177 0.000 2.179 33 I HA -0.109 4.061 4.170 0.000 0.000 0.242 33 I C 0.631 176.893 176.117 0.242 0.000 1.088 33 I CA 1.570 62.938 61.300 0.114 0.000 1.357 33 I CB -0.943 37.024 38.000 -0.056 0.000 1.051 33 I HN 0.919 nan 8.210 nan 0.000 0.409 34 E N 0.329 120.742 120.200 0.356 0.000 2.388 34 E HA 0.186 4.536 4.350 0.000 0.000 0.282 34 E C -1.100 175.716 176.600 0.360 0.000 1.026 34 E CA -0.670 55.972 56.400 0.404 0.000 0.820 34 E CB 1.922 31.879 29.700 0.428 0.000 1.226 34 E HN 0.052 nan 8.360 nan 0.000 0.432 35 K N 4.335 124.921 120.400 0.310 0.000 2.201 35 K HA 0.379 4.699 4.320 0.000 0.000 0.278 35 K C 0.284 176.944 176.600 0.099 0.000 1.027 35 K CA -0.379 55.971 56.287 0.106 0.000 0.909 35 K CB 0.491 33.078 32.500 0.145 0.000 1.062 35 K HN 0.523 nan 8.250 nan 0.000 0.465 36 I N 0.884 121.479 120.570 0.042 0.000 3.083 36 I HA 0.483 4.653 4.170 0.000 0.000 0.336 36 I C -0.219 175.867 176.117 -0.052 0.000 1.497 36 I CA -0.568 60.751 61.300 0.032 0.000 0.936 36 I CB 0.794 38.852 38.000 0.097 0.000 1.671 36 I HN 0.729 nan 8.210 nan 0.000 0.535 37 G N 1.802 110.548 108.800 -0.091 0.000 2.627 37 G HA2 0.010 3.970 3.960 0.000 0.000 0.680 37 G HA3 0.010 3.970 3.960 0.000 0.000 0.680 37 G C -1.096 173.693 174.900 -0.185 0.000 1.341 37 G CA -0.588 44.361 45.100 -0.253 0.000 0.835 37 G HN 0.526 nan 8.290 nan 0.000 0.643 38 Y N -0.031 120.258 120.300 -0.017 0.000 2.654 38 Y HA 0.934 5.484 4.550 0.000 0.000 0.328 38 Y C -0.008 175.944 175.900 0.086 0.000 1.174 38 Y CA -1.961 56.145 58.100 0.010 0.000 1.293 38 Y CB 1.066 39.535 38.460 0.014 0.000 1.464 38 Y HN 1.359 nan 8.280 nan 0.000 0.559 39 Y N -0.102 120.317 120.300 0.198 0.000 2.604 39 Y HA 0.414 4.964 4.550 0.000 0.000 0.331 39 Y C -2.327 173.616 175.900 0.071 0.000 1.158 39 Y CA -2.110 56.016 58.100 0.042 0.000 1.056 39 Y CB 2.097 40.502 38.460 -0.093 0.000 1.330 39 Y HN 0.774 nan 8.280 nan 0.000 0.457 40 D N 6.696 126.817 120.400 -0.464 0.000 2.405 40 D HA 0.380 5.020 4.640 0.000 0.000 0.264 40 D C -2.308 173.618 176.300 -0.624 0.000 1.240 40 D CA -2.226 51.438 54.000 -0.561 0.000 0.893 40 D CB 1.465 42.116 40.800 -0.248 0.000 1.198 40 D HN 0.354 nan 8.370 nan 0.000 0.514 41 P HA -0.125 nan 4.420 nan 0.000 0.231 41 P C 0.907 178.149 177.300 -0.096 0.000 1.154 41 P CA 0.415 63.249 63.100 -0.443 0.000 0.762 41 P CB 0.319 31.747 31.700 -0.453 0.000 0.790 42 R N 0.078 120.490 120.500 -0.147 0.000 2.254 42 R HA 0.100 4.440 4.340 0.000 0.000 0.195 42 R C 1.264 177.538 176.300 -0.044 0.000 0.957 42 R CA 0.168 56.224 56.100 -0.074 0.000 1.024 42 R CB -0.097 30.150 30.300 -0.090 0.000 0.952 42 R HN 0.159 nan 8.270 nan 0.000 0.484 43 K N -1.057 119.361 120.400 0.030 0.000 3.577 43 K HA -0.188 4.132 4.320 0.000 0.000 0.300 43 K C 0.797 177.394 176.600 -0.005 0.000 1.235 43 K CA 1.718 58.023 56.287 0.030 0.000 1.028 43 K CB -2.082 30.228 32.500 -0.317 0.000 1.306 43 K HN 0.361 nan 8.250 nan 0.000 0.432 44 T N -0.575 113.977 114.554 -0.004 0.000 3.368 44 T HA -0.086 4.264 4.350 0.000 0.000 0.270 44 T C 0.351 175.078 174.700 0.047 0.000 1.224 44 T CA 1.205 63.312 62.100 0.013 0.000 1.025 44 T CB -0.378 68.511 68.868 0.035 0.000 0.854 44 T HN 0.303 nan 8.240 nan 0.000 0.604 45 T N 1.423 116.025 114.554 0.079 0.000 3.047 45 T HA 0.348 4.698 4.350 0.000 0.000 0.340 45 T C -2.369 172.434 174.700 0.172 0.000 1.421 45 T CA -1.169 60.996 62.100 0.109 0.000 1.090 45 T CB 2.384 71.324 68.868 0.121 0.000 1.292 45 T HN -0.243 nan 8.240 nan 0.000 0.480 46 P HA -0.086 nan 4.420 nan 0.000 0.223 46 P C 0.095 177.561 177.300 0.276 0.000 1.140 46 P CA 1.195 64.407 63.100 0.186 0.000 0.783 46 P CB 0.158 31.930 31.700 0.121 0.000 0.759 47 D N -0.471 120.093 120.400 0.272 0.000 2.755 47 D HA 0.016 4.656 4.640 0.000 0.000 0.257 47 D C 1.000 177.487 176.300 0.311 0.000 1.291 47 D CA -0.360 53.804 54.000 0.273 0.000 0.836 47 D CB -0.654 40.311 40.800 0.275 0.000 1.059 47 D HN 0.429 nan 8.370 nan 0.000 0.486 48 W N 1.422 122.789 121.300 0.113 0.000 3.377 48 W HA 0.350 5.010 4.660 0.000 0.000 0.284 48 W C -0.687 175.961 176.519 0.215 0.000 1.324 48 W CA -0.262 57.147 57.345 0.107 0.000 1.568 48 W CB -0.784 28.710 29.460 0.057 0.000 1.028 48 W HN -0.080 nan 8.180 nan 0.000 0.753 49 L N 1.164 122.294 121.223 -0.155 0.000 3.733 49 L HA 0.282 4.622 4.340 0.000 0.000 0.246 49 L C -1.519 175.199 176.870 -0.255 0.000 1.003 49 L CA -0.689 53.978 54.840 -0.288 0.000 1.051 49 L CB 0.962 42.575 42.059 -0.743 0.000 1.704 49 L HN -0.034 nan 8.230 nan 0.000 0.456 50 K N 4.495 124.689 120.400 -0.343 0.000 2.834 50 K HA 0.423 4.743 4.320 0.000 0.000 0.259 50 K C -1.336 175.023 176.600 -0.401 0.000 1.158 50 K CA -0.187 55.862 56.287 -0.398 0.000 1.068 50 K CB 1.132 33.286 32.500 -0.577 0.000 1.324 50 K HN 0.478 nan 8.250 nan 0.000 0.552 51 V N 1.148 120.906 119.914 -0.261 0.000 3.697 51 V HA 0.124 4.244 4.120 0.000 0.000 0.285 51 V C 0.320 176.320 176.094 -0.156 0.000 1.041 51 V CA 0.005 62.191 62.300 -0.192 0.000 1.045 51 V CB 0.665 32.407 31.823 -0.135 0.000 1.227 51 V HN 0.704 nan 8.190 nan 0.000 0.448 52 D N -1.251 119.088 120.400 -0.102 0.000 2.621 52 D HA 0.338 4.978 4.640 0.000 0.000 0.274 52 D C 0.761 177.025 176.300 -0.059 0.000 1.215 52 D CA 0.172 54.125 54.000 -0.078 0.000 0.810 52 D CB 0.796 41.556 40.800 -0.066 0.000 1.248 52 D HN 0.354 nan 8.370 nan 0.000 0.517 53 V N 0.492 120.371 119.914 -0.059 0.000 2.257 53 V HA -0.355 3.765 4.120 0.000 0.000 0.257 53 V C 2.059 178.118 176.094 -0.058 0.000 1.077 53 V CA 1.698 63.965 62.300 -0.055 0.000 1.063 53 V CB -0.620 31.173 31.823 -0.050 0.000 0.664 53 V HN 0.409 nan 8.190 nan 0.000 0.450 54 E N 0.506 120.670 120.200 -0.060 0.000 2.095 54 E HA -0.262 4.088 4.350 0.000 0.000 0.212 54 E C 2.453 179.003 176.600 -0.085 0.000 1.044 54 E CA 2.653 59.012 56.400 -0.069 0.000 0.857 54 E CB -0.344 29.312 29.700 -0.072 0.000 0.764 54 E HN 0.729 nan 8.360 nan 0.000 0.462 55 R N -0.419 120.022 120.500 -0.098 0.000 2.090 55 R HA 0.148 4.488 4.340 0.000 0.000 0.219 55 R C 2.421 178.681 176.300 -0.067 0.000 1.100 55 R CA 0.757 56.767 56.100 -0.150 0.000 0.991 55 R CB -0.453 29.740 30.300 -0.178 0.000 0.893 55 R HN 0.114 nan 8.270 nan 0.000 0.443 56 A N 2.247 125.067 122.820 0.000 0.000 1.940 56 A HA -0.260 4.060 4.320 0.000 0.000 0.221 56 A C 2.165 179.773 177.584 0.040 0.000 1.190 56 A CA 1.526 53.598 52.037 0.059 0.000 0.647 56 A CB -0.435 18.571 19.000 0.009 0.000 0.821 56 A HN 0.146 nan 8.150 nan 0.000 0.457 57 R N -1.875 118.609 120.500 -0.027 0.000 2.109 57 R HA -0.188 4.152 4.340 0.000 0.000 0.227 57 R C 2.039 178.338 176.300 -0.002 0.000 1.132 57 R CA 1.849 57.916 56.100 -0.054 0.000 0.907 57 R CB -1.484 28.777 30.300 -0.065 0.000 0.825 57 R HN 0.681 nan 8.270 nan 0.000 0.432 58 Y N 0.352 120.573 120.300 -0.132 0.000 2.038 58 Y HA -0.369 4.181 4.550 0.000 0.000 0.266 58 Y C 2.340 178.233 175.900 -0.011 0.000 1.220 58 Y CA 2.111 60.118 58.100 -0.155 0.000 1.107 58 Y CB -0.849 37.408 38.460 -0.338 0.000 0.932 58 Y HN 0.216 nan 8.280 nan 0.000 0.500 59 W N 0.013 121.427 121.300 0.190 0.000 2.322 59 W HA -0.288 4.372 4.660 0.000 0.000 0.326 59 W C 2.527 179.009 176.519 -0.062 0.000 1.224 59 W CA 0.995 58.392 57.345 0.086 0.000 1.257 59 W CB -0.858 28.668 29.460 0.111 0.000 1.174 59 W HN 0.084 nan 8.180 nan 0.000 0.460 60 L N 0.716 122.070 121.223 0.218 0.000 2.123 60 L HA -0.375 3.965 4.340 0.000 0.000 0.217 60 L C 2.633 179.498 176.870 -0.008 0.000 1.081 60 L CA 1.946 56.822 54.840 0.061 0.000 0.772 60 L CB -1.132 40.911 42.059 -0.027 0.000 0.890 60 L HN 0.111 nan 8.230 nan 0.000 0.437 61 S N -0.762 114.899 115.700 -0.065 0.000 2.387 61 S HA -0.084 4.386 4.470 0.000 0.000 0.226 61 S C 1.702 176.223 174.600 -0.133 0.000 1.026 61 S CA 0.853 58.979 58.200 -0.123 0.000 0.972 61 S CB -0.734 62.356 63.200 -0.183 0.000 0.814 61 S HN 0.301 nan 8.310 nan 0.000 0.477 62 V N -1.016 118.799 119.914 -0.165 0.000 3.510 62 V HA 0.540 4.660 4.120 0.000 0.000 0.270 62 V C 1.583 177.665 176.094 -0.019 0.000 1.201 62 V CA 0.266 62.499 62.300 -0.111 0.000 1.166 62 V CB -1.272 30.494 31.823 -0.096 0.000 0.825 62 V HN 0.825 nan 8.190 nan 0.000 0.484 63 G N -0.756 108.040 108.800 -0.007 0.000 2.151 63 G HA2 0.118 4.078 3.960 0.000 0.000 0.140 63 G HA3 0.118 4.078 3.960 0.000 0.000 0.140 63 G C 0.207 175.108 174.900 0.001 0.000 1.020 63 G CA -0.101 44.997 45.100 -0.002 0.000 0.688 63 G HN 1.199 nan 8.290 nan 0.000 0.500 64 A N -0.091 122.743 122.820 0.024 0.000 2.425 64 A HA 0.633 4.953 4.320 0.000 0.000 0.242 64 A C 0.392 177.982 177.584 0.009 0.000 1.077 64 A CA 0.519 52.560 52.037 0.006 0.000 0.781 64 A CB 0.409 19.455 19.000 0.076 0.000 1.020 64 A HN 0.324 nan 8.150 nan 0.000 0.494 65 Q N 1.652 121.447 119.800 -0.008 0.000 2.397 65 Q HA 0.330 4.670 4.340 0.000 0.000 0.260 65 Q C -2.700 173.307 176.000 0.011 0.000 1.002 65 Q CA -1.608 54.200 55.803 0.009 0.000 0.716 65 Q CB 2.227 30.964 28.738 -0.002 0.000 1.258 65 Q HN 0.623 nan 8.270 nan 0.000 0.477 66 P HA 0.110 nan 4.420 nan 0.000 0.274 66 P C 0.149 177.458 177.300 0.014 0.000 1.231 66 P CA -0.051 63.068 63.100 0.032 0.000 0.790 66 P CB 1.219 32.963 31.700 0.074 0.000 0.951 67 T N 0.678 115.233 114.554 0.001 0.000 5.825 67 T HA 0.009 4.359 4.350 0.000 0.000 0.383 67 T C 0.860 175.550 174.700 -0.017 0.000 0.920 67 T CA 0.629 62.727 62.100 -0.004 0.000 0.947 67 T CB -0.323 68.545 68.868 0.000 0.000 1.292 67 T HN 0.453 nan 8.240 nan 0.000 0.356 68 D N -0.427 119.956 120.400 -0.028 0.000 3.194 68 D HA 0.074 4.714 4.640 0.000 0.000 0.290 68 D C 2.249 178.505 176.300 -0.075 0.000 1.280 68 D CA 0.866 54.836 54.000 -0.050 0.000 1.058 68 D CB -1.046 39.732 40.800 -0.038 0.000 1.241 68 D HN 0.507 nan 8.370 nan 0.000 0.421 69 T N 0.442 114.959 114.554 -0.062 0.000 2.918 69 T HA -0.111 4.239 4.350 0.000 0.000 0.271 69 T C 1.687 176.301 174.700 -0.143 0.000 1.104 69 T CA 1.823 63.866 62.100 -0.095 0.000 1.114 69 T CB -0.076 68.758 68.868 -0.056 0.000 0.855 69 T HN 0.118 nan 8.240 nan 0.000 0.518 70 A N 1.287 124.049 122.820 -0.097 0.000 1.850 70 A HA 0.187 4.507 4.320 0.000 0.000 0.212 70 A C 2.402 179.926 177.584 -0.099 0.000 1.208 70 A CA 1.302 53.281 52.037 -0.097 0.000 0.609 70 A CB -0.807 18.170 19.000 -0.039 0.000 0.860 70 A HN 0.555 nan 8.150 nan 0.000 0.448 71 R N -0.332 120.123 120.500 -0.074 0.000 2.115 71 R HA -0.244 4.096 4.340 0.000 0.000 0.239 71 R C 2.418 178.596 176.300 -0.202 0.000 1.133 71 R CA 2.096 58.136 56.100 -0.100 0.000 0.935 71 R CB -0.400 29.815 30.300 -0.143 0.000 0.853 71 R HN 0.393 nan 8.270 nan 0.000 0.433 72 R N 1.315 121.689 120.500 -0.210 0.000 2.185 72 R HA -0.158 4.182 4.340 0.000 0.000 0.247 72 R C 1.839 178.000 176.300 -0.232 0.000 1.159 72 R CA 1.680 57.649 56.100 -0.219 0.000 0.988 72 R CB -0.593 29.602 30.300 -0.174 0.000 0.871 72 R HN 0.459 nan 8.270 nan 0.000 0.458 73 L N 0.176 121.246 121.223 -0.256 0.000 2.509 73 L HA 0.041 4.381 4.340 0.000 0.000 0.222 73 L C 2.032 178.782 176.870 -0.199 0.000 1.123 73 L CA 0.215 54.861 54.840 -0.323 0.000 0.856 73 L CB -0.010 41.773 42.059 -0.460 0.000 0.985 73 L HN 0.149 nan 8.230 nan 0.000 0.456 74 L N -0.877 120.297 121.223 -0.082 0.000 2.513 74 L HA 0.006 4.346 4.340 0.000 0.000 0.222 74 L C 2.504 179.461 176.870 0.144 0.000 1.096 74 L CA 0.216 55.108 54.840 0.087 0.000 0.857 74 L CB -0.070 42.184 42.059 0.326 0.000 1.026 74 L HN 0.219 nan 8.230 nan 0.000 0.469 75 R N 0.828 121.286 120.500 -0.069 0.000 2.060 75 R HA -0.180 4.160 4.340 0.000 0.000 0.225 75 R C 2.136 178.403 176.300 -0.056 0.000 1.155 75 R CA 1.450 57.468 56.100 -0.137 0.000 0.930 75 R CB -0.296 29.832 30.300 -0.286 0.000 0.829 75 R HN 0.164 nan 8.270 nan 0.000 0.433 76 Q N -0.341 119.399 119.800 -0.101 0.000 2.591 76 Q HA -0.087 4.253 4.340 0.000 0.000 0.219 76 Q C 0.968 176.919 176.000 -0.082 0.000 0.981 76 Q CA 0.828 56.582 55.803 -0.082 0.000 0.945 76 Q CB 0.129 28.800 28.738 -0.112 0.000 0.985 76 Q HN 0.529 nan 8.270 nan 0.000 0.542 77 A N -0.274 122.507 122.820 -0.065 0.000 1.896 77 A HA 0.377 4.697 4.320 0.000 0.000 0.213 77 A C 1.517 179.090 177.584 -0.018 0.000 1.306 77 A CA 1.033 53.032 52.037 -0.062 0.000 0.626 77 A CB -0.056 18.911 19.000 -0.055 0.000 0.994 77 A HN 0.547 nan 8.150 nan 0.000 0.475 78 G N -2.066 106.750 108.800 0.026 0.000 2.363 78 G HA2 0.018 3.978 3.960 0.000 0.000 0.213 78 G HA3 0.018 3.978 3.960 0.000 0.000 0.213 78 G C 0.454 175.376 174.900 0.037 0.000 1.028 78 G CA 0.284 45.403 45.100 0.032 0.000 0.822 78 G HN 0.583 nan 8.290 nan 0.000 0.536 79 V N -0.230 119.731 119.914 0.078 0.000 2.725 79 V HA 0.232 4.352 4.120 0.000 0.000 0.247 79 V C 1.760 177.803 176.094 -0.086 0.000 1.058 79 V CA 1.161 63.454 62.300 -0.012 0.000 1.080 79 V CB -0.465 31.335 31.823 -0.038 0.000 0.713 79 V HN 0.287 nan 8.190 nan 0.000 0.465 80 F N 0.562 120.493 119.950 -0.032 0.000 2.663 80 F HA 0.350 4.877 4.527 0.000 0.000 0.299 80 F C 1.138 176.925 175.800 -0.022 0.000 1.143 80 F CA -0.006 57.978 58.000 -0.026 0.000 1.387 80 F CB -0.160 38.823 39.000 -0.028 0.000 1.019 80 F HN -0.085 nan 8.300 nan 0.000 0.523 81 R N 1.780 122.338 120.500 0.096 0.000 2.275 81 R HA 0.146 4.486 4.340 0.000 0.000 0.326 81 R C 1.117 177.429 176.300 0.019 0.000 0.973 81 R CA -0.155 55.980 56.100 0.058 0.000 0.854 81 R CB 0.657 30.985 30.300 0.047 0.000 1.156 81 R HN 0.283 nan 8.270 nan 0.000 0.487 82 Q N 2.146 121.956 119.800 0.016 0.000 2.403 82 Q HA -0.023 4.317 4.340 0.000 0.000 0.203 82 Q C -0.013 175.988 176.000 0.002 0.000 0.932 82 Q CA 0.327 56.130 55.803 -0.000 0.000 0.945 82 Q CB 0.344 29.081 28.738 -0.002 0.000 1.045 82 Q HN 0.660 nan 8.270 nan 0.000 0.511 83 E N 0.759 120.964 120.200 0.008 0.000 2.880 83 E HA -0.182 4.168 4.350 0.000 0.000 0.305 83 E C -1.032 175.572 176.600 0.006 0.000 1.377 83 E CA 1.849 58.253 56.400 0.006 0.000 1.484 83 E CB -1.552 28.149 29.700 0.002 0.000 1.884 83 E HN 0.681 nan 8.360 nan 0.000 0.555 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 52.039 52.037 0.003 0.000 0.836 84 A CB 0.000 19.002 19.000 0.004 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486