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 3i8g_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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 3.536 123.476 119.914 0.045 0.000 2.752 2 V HA 0.278 4.398 4.120 0.000 0.000 0.306 2 V C -0.452 175.655 176.094 0.022 0.000 1.099 2 V CA 1.111 63.433 62.300 0.037 0.000 1.240 2 V CB 0.510 32.392 31.823 0.098 0.000 0.887 2 V HN 0.984 nan 8.190 nan 0.000 0.499 3 K N 5.019 125.408 120.400 -0.019 0.000 2.466 3 K HA 0.626 4.946 4.320 0.000 0.000 0.260 3 K C -1.628 174.936 176.600 -0.060 0.000 1.011 3 K CA -0.981 55.294 56.287 -0.020 0.000 0.871 3 K CB 2.306 34.795 32.500 -0.019 0.000 1.404 3 K HN 0.498 nan 8.250 nan 0.000 0.450 4 I N 2.542 123.090 120.570 -0.037 0.000 2.390 4 I HA 0.300 4.470 4.170 0.000 0.000 0.283 4 I C -0.226 175.855 176.117 -0.060 0.000 1.016 4 I CA -0.094 61.172 61.300 -0.057 0.000 1.151 4 I CB 0.998 38.997 38.000 -0.003 0.000 1.293 4 I HN 0.567 nan 8.210 nan 0.000 0.458 5 R N 4.539 124.987 120.500 -0.086 0.000 3.003 5 R HA 0.824 5.164 4.340 0.000 0.000 0.251 5 R C -1.693 174.543 176.300 -0.106 0.000 1.265 5 R CA -1.050 54.998 56.100 -0.088 0.000 1.026 5 R CB 0.882 31.140 30.300 -0.071 0.000 1.307 5 R HN 0.136 nan 8.270 nan 0.000 0.475 6 L N 1.101 122.258 121.223 -0.110 0.000 2.287 6 L HA 0.568 4.908 4.340 0.000 0.000 0.287 6 L C -0.577 176.267 176.870 -0.044 0.000 1.022 6 L CA -0.379 54.410 54.840 -0.084 0.000 0.814 6 L CB 1.600 43.543 42.059 -0.194 0.000 1.217 6 L HN 0.855 nan 8.230 nan 0.000 0.420 7 A N 4.729 127.490 122.820 -0.099 0.000 2.294 7 A HA 0.487 4.807 4.320 0.000 0.000 0.316 7 A C 0.247 177.561 177.584 -0.451 0.000 1.359 7 A CA -0.590 51.278 52.037 -0.281 0.000 0.956 7 A CB -0.014 18.751 19.000 -0.391 0.000 1.155 7 A HN 0.694 nan 8.150 nan 0.000 0.544 8 R N 2.532 122.890 120.500 -0.236 0.000 2.401 8 R HA 0.421 4.761 4.340 0.000 0.000 0.299 8 R C -0.921 175.083 176.300 -0.492 0.000 1.064 8 R CA 0.340 56.279 56.100 -0.269 0.000 1.000 8 R CB 0.153 30.398 30.300 -0.091 0.000 0.973 8 R HN 0.617 nan 8.270 nan 0.000 0.438 9 F N 1.900 121.832 119.950 -0.031 0.000 3.162 9 F HA 0.503 5.030 4.527 0.000 0.000 0.171 9 F C 1.486 177.264 175.800 -0.037 0.000 1.616 9 F CA 0.400 58.394 58.000 -0.010 0.000 0.939 9 F CB -0.671 38.341 39.000 0.020 0.000 1.924 9 F HN 0.785 nan 8.300 nan 0.000 0.267 10 G N 0.451 109.380 108.800 0.215 0.000 2.598 10 G HA2 -0.114 3.846 3.960 0.000 0.000 0.269 10 G HA3 -0.114 3.846 3.960 0.000 0.000 0.269 10 G C -0.215 174.712 174.900 0.045 0.000 1.289 10 G CA -0.037 45.106 45.100 0.072 0.000 0.926 10 G HN 0.686 nan 8.290 nan 0.000 0.567 11 S N -0.894 114.830 115.700 0.039 0.000 2.855 11 S HA 0.614 5.084 4.470 0.000 0.000 0.308 11 S C 0.213 174.804 174.600 -0.015 0.000 1.077 11 S CA -0.277 57.929 58.200 0.010 0.000 0.896 11 S CB 1.421 64.625 63.200 0.006 0.000 1.339 11 S HN 0.839 nan 8.310 nan 0.000 0.602 12 K N 0.958 121.331 120.400 -0.046 0.000 2.368 12 K HA 0.057 4.377 4.320 0.000 0.000 0.282 12 K C -0.511 176.038 176.600 -0.084 0.000 1.035 12 K CA 0.161 56.349 56.287 -0.165 0.000 0.973 12 K CB -0.062 32.312 32.500 -0.209 0.000 0.957 12 K HN 0.698 nan 8.250 nan 0.000 0.474 13 H N 0.726 119.796 119.070 0.001 0.000 2.861 13 H HA -0.210 4.346 4.556 0.000 0.000 0.289 13 H C -0.722 174.606 175.328 0.001 0.000 1.176 13 H CA 1.212 57.259 56.048 -0.002 0.000 1.146 13 H CB -1.401 28.361 29.762 0.001 0.000 1.330 13 H HN 0.695 nan 8.280 nan 0.000 0.379 14 N N -0.227 118.521 118.700 0.080 0.000 2.636 14 N HA 0.196 4.936 4.740 0.000 0.000 0.287 14 N C -2.995 172.583 175.510 0.114 0.000 1.817 14 N CA -1.200 51.915 53.050 0.109 0.000 0.842 14 N CB 0.762 39.331 38.487 0.136 0.000 1.353 14 N HN -0.091 nan 8.380 nan 0.000 0.500 15 P HA 0.002 nan 4.420 nan 0.000 0.256 15 P C -0.988 176.014 177.300 -0.498 0.000 1.173 15 P CA 0.741 63.638 63.100 -0.338 0.000 0.768 15 P CB 0.119 31.618 31.700 -0.335 0.000 0.758 16 H N 2.311 121.149 119.070 -0.386 0.000 2.488 16 H HA 0.266 4.822 4.556 0.000 0.000 0.237 16 H C -0.187 175.094 175.328 -0.077 0.000 1.395 16 H CA -0.392 55.560 56.048 -0.160 0.000 1.491 16 H CB -0.337 29.422 29.762 -0.005 0.000 1.567 16 H HN 0.340 nan 8.280 nan 0.000 0.508 17 Y N 0.472 120.858 120.300 0.144 0.000 2.279 17 Y HA 0.254 4.805 4.550 0.000 0.000 0.350 17 Y C 0.997 177.019 175.900 0.203 0.000 1.288 17 Y CA -0.197 57.971 58.100 0.113 0.000 1.547 17 Y CB 0.687 39.239 38.460 0.154 0.000 1.381 17 Y HN 0.290 nan 8.280 nan 0.000 0.630 18 R N 1.012 121.672 120.500 0.266 0.000 2.621 18 R HA 0.400 4.740 4.340 0.000 0.000 0.284 18 R C -1.622 174.706 176.300 0.046 0.000 0.998 18 R CA -0.819 55.417 56.100 0.227 0.000 0.895 18 R CB 0.912 31.396 30.300 0.307 0.000 1.195 18 R HN 0.569 nan 8.270 nan 0.000 0.450 19 I N 5.841 126.427 120.570 0.027 0.000 2.472 19 I HA 0.024 4.194 4.170 0.000 0.000 0.305 19 I C 0.539 176.558 176.117 -0.164 0.000 1.196 19 I CA 0.288 61.547 61.300 -0.068 0.000 1.613 19 I CB -0.373 37.587 38.000 -0.067 0.000 1.501 19 I HN 0.276 nan 8.210 nan 0.000 0.754 20 V N 7.170 126.936 119.914 -0.247 0.000 2.644 20 V HA 0.475 4.595 4.120 0.000 0.000 0.295 20 V C -0.216 175.733 176.094 -0.243 0.000 1.053 20 V CA -0.481 61.587 62.300 -0.388 0.000 0.987 20 V CB 2.436 33.933 31.823 -0.543 0.000 1.006 20 V HN 0.364 nan 8.190 nan 0.000 0.472 21 V N 6.642 126.403 119.914 -0.255 0.000 2.250 21 V HA 0.554 4.674 4.120 0.000 0.000 0.268 21 V C 0.048 175.990 176.094 -0.254 0.000 1.043 21 V CA 0.673 62.770 62.300 -0.339 0.000 0.814 21 V CB 0.629 32.005 31.823 -0.745 0.000 1.072 21 V HN 1.250 nan 8.190 nan 0.000 0.451 22 T N 3.435 117.914 114.554 -0.125 0.000 2.844 22 T HA 0.369 4.719 4.350 0.000 0.000 0.274 22 T C -0.692 173.977 174.700 -0.050 0.000 0.991 22 T CA -0.500 61.572 62.100 -0.045 0.000 0.983 22 T CB 1.670 70.560 68.868 0.037 0.000 1.310 22 T HN 0.770 nan 8.240 nan 0.000 0.596 23 D N 0.123 120.515 120.400 -0.013 0.000 2.255 23 D HA 0.373 5.014 4.640 0.000 0.000 0.249 23 D C 1.086 177.387 176.300 0.001 0.000 1.078 23 D CA -0.124 53.875 54.000 -0.001 0.000 0.896 23 D CB 1.746 42.553 40.800 0.012 0.000 1.194 23 D HN 0.613 nan 8.370 nan 0.000 0.429 24 A N 4.873 127.694 122.820 0.002 0.000 2.084 24 A HA -0.211 4.110 4.320 0.000 0.000 0.221 24 A C 2.064 179.650 177.584 0.004 0.000 1.161 24 A CA 1.250 53.287 52.037 0.001 0.000 0.653 24 A CB -0.171 18.831 19.000 0.003 0.000 0.802 24 A HN 0.693 nan 8.150 nan 0.000 0.457 25 R N -0.738 119.767 120.500 0.008 0.000 2.057 25 R HA 0.069 4.410 4.340 0.000 0.000 0.224 25 R C 0.657 176.964 176.300 0.012 0.000 1.136 25 R CA 0.110 56.216 56.100 0.010 0.000 0.968 25 R CB -0.267 30.040 30.300 0.012 0.000 0.863 25 R HN 0.345 nan 8.270 nan 0.000 0.433 26 R N 3.021 123.531 120.500 0.016 0.000 2.547 26 R HA -0.089 4.251 4.340 0.000 0.000 0.269 26 R C 0.324 176.637 176.300 0.022 0.000 0.968 26 R CA 0.503 56.616 56.100 0.021 0.000 1.101 26 R CB 0.314 30.631 30.300 0.029 0.000 0.898 26 R HN 0.202 nan 8.270 nan 0.000 0.416 27 K N 3.350 123.764 120.400 0.025 0.000 2.457 27 K HA -0.168 4.152 4.320 0.000 0.000 0.269 27 K C 0.802 177.417 176.600 0.025 0.000 0.969 27 K CA 0.192 56.493 56.287 0.023 0.000 0.921 27 K CB 0.336 32.852 32.500 0.027 0.000 0.940 27 K HN 0.633 nan 8.250 nan 0.000 0.517 28 R N 0.463 120.972 120.500 0.015 0.000 2.097 28 R HA -0.177 4.163 4.340 0.000 0.000 0.236 28 R C 0.332 176.631 176.300 -0.002 0.000 1.135 28 R CA 2.324 58.425 56.100 0.001 0.000 0.934 28 R CB -0.136 30.162 30.300 -0.004 0.000 0.846 28 R HN 0.692 nan 8.270 nan 0.000 0.431 29 D N -0.039 120.366 120.400 0.010 0.000 2.460 29 D HA 0.166 4.806 4.640 0.000 0.000 0.229 29 D C 0.164 176.544 176.300 0.132 0.000 1.170 29 D CA 0.238 54.256 54.000 0.031 0.000 0.827 29 D CB 0.550 41.366 40.800 0.026 0.000 0.973 29 D HN 0.374 nan 8.370 nan 0.000 0.496 30 G N 0.127 108.995 108.800 0.113 0.000 2.557 30 G HA2 0.152 4.112 3.960 0.000 0.000 0.292 30 G HA3 0.152 4.112 3.960 0.000 0.000 0.292 30 G C -0.021 174.959 174.900 0.133 0.000 1.237 30 G CA -0.745 44.419 45.100 0.107 0.000 0.978 30 G HN 0.062 nan 8.290 nan 0.000 0.498 31 K N -0.013 120.410 120.400 0.039 0.000 2.472 31 K HA 0.077 4.397 4.320 0.000 0.000 0.280 31 K C -0.603 175.984 176.600 -0.021 0.000 1.028 31 K CA 0.095 56.338 56.287 -0.073 0.000 1.045 31 K CB -0.038 32.414 32.500 -0.080 0.000 0.902 31 K HN 0.498 nan 8.250 nan 0.000 0.478 32 Y N 2.433 122.745 120.300 0.020 0.000 2.596 32 Y HA 0.335 4.886 4.550 0.000 0.000 0.326 32 Y C 0.972 176.846 175.900 -0.043 0.000 1.167 32 Y CA -1.370 56.718 58.100 -0.020 0.000 1.246 32 Y CB 0.371 38.821 38.460 -0.017 0.000 1.347 32 Y HN 0.238 nan 8.280 nan 0.000 0.515 33 I N -0.143 120.493 120.570 0.110 0.000 2.333 33 I HA 0.063 4.233 4.170 0.000 0.000 0.246 33 I C 0.540 176.707 176.117 0.085 0.000 1.106 33 I CA 1.276 62.575 61.300 -0.002 0.000 1.411 33 I CB -0.647 37.227 38.000 -0.210 0.000 1.082 33 I HN 0.867 nan 8.210 nan 0.000 0.420 34 E N 0.327 120.627 120.200 0.167 0.000 2.423 34 E HA 0.253 4.603 4.350 0.000 0.000 0.280 34 E C -1.112 175.593 176.600 0.175 0.000 1.030 34 E CA -0.675 55.853 56.400 0.213 0.000 0.812 34 E CB 2.411 32.175 29.700 0.107 0.000 1.313 34 E HN -0.043 nan 8.360 nan 0.000 0.456 35 K N 3.984 124.494 120.400 0.182 0.000 2.464 35 K HA 0.303 4.623 4.320 0.000 0.000 0.252 35 K C 0.584 177.222 176.600 0.063 0.000 1.000 35 K CA -0.285 56.020 56.287 0.029 0.000 0.951 35 K CB 0.305 32.892 32.500 0.145 0.000 1.183 35 K HN 0.563 nan 8.250 nan 0.000 0.445 36 I N 0.006 120.584 120.570 0.014 0.000 3.883 36 I HA 0.402 4.573 4.170 0.000 0.000 0.326 36 I C 0.499 176.614 176.117 -0.004 0.000 1.283 36 I CA -0.389 60.935 61.300 0.041 0.000 1.161 36 I CB 0.516 38.551 38.000 0.060 0.000 1.012 36 I HN 0.572 nan 8.210 nan 0.000 0.421 37 G N 0.834 109.631 108.800 -0.006 0.000 2.322 37 G HA2 0.432 4.392 3.960 0.000 0.000 0.295 37 G HA3 0.432 4.392 3.960 0.000 0.000 0.295 37 G C -1.857 173.069 174.900 0.044 0.000 1.369 37 G CA -0.447 44.608 45.100 -0.076 0.000 0.821 37 G HN 0.310 nan 8.290 nan 0.000 0.536 38 Y N -1.875 118.474 120.300 0.081 0.000 2.669 38 Y HA 0.895 5.445 4.550 0.000 0.000 0.335 38 Y C -1.240 174.807 175.900 0.245 0.000 1.116 38 Y CA -2.262 55.932 58.100 0.157 0.000 1.081 38 Y CB 1.994 40.543 38.460 0.147 0.000 1.297 38 Y HN 1.153 nan 8.280 nan 0.000 0.484 39 Y N 0.816 121.328 120.300 0.353 0.000 2.424 39 Y HA 0.394 4.944 4.550 0.000 0.000 0.323 39 Y C -2.284 173.821 175.900 0.343 0.000 1.174 39 Y CA -1.472 56.801 58.100 0.288 0.000 1.060 39 Y CB 1.833 40.412 38.460 0.199 0.000 1.314 39 Y HN 0.865 nan 8.280 nan 0.000 0.439 40 D N 8.540 128.753 120.400 -0.312 0.000 2.441 40 D HA 0.347 4.987 4.640 0.000 0.000 0.231 40 D C -2.102 173.758 176.300 -0.733 0.000 1.073 40 D CA -2.378 51.344 54.000 -0.465 0.000 0.850 40 D CB 2.262 43.005 40.800 -0.095 0.000 1.062 40 D HN 0.428 nan 8.370 nan 0.000 0.524 41 P HA -0.046 nan 4.420 nan 0.000 0.234 41 P C 0.513 177.662 177.300 -0.252 0.000 1.167 41 P CA 0.391 63.235 63.100 -0.427 0.000 0.763 41 P CB 0.392 32.090 31.700 -0.004 0.000 0.835 42 R N -0.079 120.253 120.500 -0.280 0.000 2.509 42 R HA 0.168 4.509 4.340 0.000 0.000 0.300 42 R C 0.321 176.491 176.300 -0.217 0.000 0.985 42 R CA -0.419 55.554 56.100 -0.211 0.000 1.092 42 R CB -0.019 30.189 30.300 -0.154 0.000 1.237 42 R HN -0.077 nan 8.270 nan 0.000 0.546 43 K N 0.535 120.773 120.400 -0.270 0.000 2.938 43 K HA -0.224 4.096 4.320 0.000 0.000 0.250 43 K C 1.143 177.733 176.600 -0.018 0.000 0.939 43 K CA 1.357 57.511 56.287 -0.223 0.000 0.694 43 K CB -2.140 29.925 32.500 -0.725 0.000 1.267 43 K HN 0.476 nan 8.250 nan 0.000 0.483 44 T N -3.436 111.121 114.554 0.005 0.000 2.802 44 T HA -0.231 4.119 4.350 0.000 0.000 0.269 44 T C 0.994 175.743 174.700 0.082 0.000 1.062 44 T CA 1.525 63.646 62.100 0.036 0.000 1.133 44 T CB -0.509 68.394 68.868 0.058 0.000 0.852 44 T HN 0.595 nan 8.240 nan 0.000 0.485 45 T N -2.106 112.536 114.554 0.146 0.000 2.906 45 T HA 0.554 4.904 4.350 0.000 0.000 0.295 45 T C -2.526 172.318 174.700 0.239 0.000 1.075 45 T CA -1.861 60.333 62.100 0.156 0.000 1.005 45 T CB 2.334 71.285 68.868 0.139 0.000 1.136 45 T HN -0.159 nan 8.240 nan 0.000 0.498 46 P HA 0.028 nan 4.420 nan 0.000 0.231 46 P C -0.341 177.072 177.300 0.188 0.000 1.154 46 P CA 0.799 64.024 63.100 0.207 0.000 0.762 46 P CB 0.053 31.826 31.700 0.122 0.000 0.790 47 D N -0.040 120.468 120.400 0.180 0.000 2.502 47 D HA 0.064 4.704 4.640 0.000 0.000 0.301 47 D C 0.876 177.274 176.300 0.163 0.000 1.202 47 D CA -0.358 53.693 54.000 0.085 0.000 0.878 47 D CB 0.009 40.884 40.800 0.125 0.000 1.062 47 D HN 0.358 nan 8.370 nan 0.000 0.499 48 W N 0.977 122.356 121.300 0.131 0.000 2.996 48 W HA 0.245 4.905 4.660 0.000 0.000 0.270 48 W C -0.309 176.317 176.519 0.178 0.000 1.280 48 W CA -0.109 57.306 57.345 0.117 0.000 1.549 48 W CB 0.286 29.762 29.460 0.027 0.000 1.079 48 W HN 0.035 nan 8.180 nan 0.000 0.629 49 L N 2.480 123.238 121.223 -0.774 0.000 2.406 49 L HA 0.546 4.886 4.340 0.000 0.000 0.270 49 L C -0.958 175.562 176.870 -0.582 0.000 0.982 49 L CA -0.909 53.554 54.840 -0.628 0.000 0.843 49 L CB 1.444 42.834 42.059 -1.116 0.000 1.225 49 L HN -0.194 nan 8.230 nan 0.000 0.412 50 K N 4.856 124.868 120.400 -0.647 0.000 2.541 50 K HA 0.662 4.982 4.320 0.000 0.000 0.250 50 K C -1.924 174.339 176.600 -0.563 0.000 0.950 50 K CA -0.336 55.555 56.287 -0.660 0.000 0.805 50 K CB 1.971 33.943 32.500 -0.881 0.000 1.166 50 K HN 0.462 nan 8.250 nan 0.000 0.430 51 V N 1.631 121.347 119.914 -0.329 0.000 3.113 51 V HA 0.379 4.499 4.120 0.000 0.000 0.316 51 V C -0.377 175.637 176.094 -0.132 0.000 1.125 51 V CA -0.791 61.379 62.300 -0.217 0.000 1.026 51 V CB 1.954 33.659 31.823 -0.196 0.000 1.080 51 V HN 0.732 nan 8.190 nan 0.000 0.444 52 D N 0.791 121.149 120.400 -0.069 0.000 2.795 52 D HA 0.175 4.815 4.640 0.000 0.000 0.335 52 D C 1.192 177.492 176.300 0.001 0.000 1.262 52 D CA 0.084 54.072 54.000 -0.020 0.000 0.885 52 D CB 0.824 41.637 40.800 0.022 0.000 1.047 52 D HN 0.393 nan 8.370 nan 0.000 0.500 53 V N 0.550 120.445 119.914 -0.031 0.000 2.313 53 V HA -0.389 3.731 4.120 0.000 0.000 0.261 53 V C 1.841 177.953 176.094 0.031 0.000 1.096 53 V CA 2.128 64.416 62.300 -0.019 0.000 1.090 53 V CB -0.588 31.209 31.823 -0.044 0.000 0.683 53 V HN 0.334 nan 8.190 nan 0.000 0.452 54 E N 1.015 121.233 120.200 0.029 0.000 2.035 54 E HA -0.270 4.080 4.350 0.000 0.000 0.204 54 E C 2.326 178.975 176.600 0.082 0.000 1.025 54 E CA 2.151 58.578 56.400 0.044 0.000 0.835 54 E CB -0.704 29.013 29.700 0.029 0.000 0.764 54 E HN 0.657 nan 8.360 nan 0.000 0.457 55 R N 0.704 121.265 120.500 0.102 0.000 2.070 55 R HA -0.008 4.332 4.340 0.000 0.000 0.233 55 R C 2.535 179.005 176.300 0.283 0.000 1.137 55 R CA 1.163 57.367 56.100 0.174 0.000 0.945 55 R CB -0.925 29.506 30.300 0.218 0.000 0.845 55 R HN 0.280 nan 8.270 nan 0.000 0.430 56 A N 2.120 125.080 122.820 0.234 0.000 1.940 56 A HA -0.263 4.057 4.320 0.000 0.000 0.221 56 A C 2.210 179.935 177.584 0.235 0.000 1.190 56 A CA 1.646 53.824 52.037 0.235 0.000 0.647 56 A CB -0.446 18.614 19.000 0.100 0.000 0.821 56 A HN 0.202 nan 8.150 nan 0.000 0.457 57 R N -1.785 118.814 120.500 0.166 0.000 2.127 57 R HA -0.217 4.123 4.340 0.000 0.000 0.228 57 R C 2.029 178.399 176.300 0.116 0.000 1.125 57 R CA 1.907 58.086 56.100 0.131 0.000 0.904 57 R CB -1.533 28.823 30.300 0.093 0.000 0.831 57 R HN 0.685 nan 8.270 nan 0.000 0.431 58 Y N 0.473 120.747 120.300 -0.043 0.000 2.038 58 Y HA -0.352 4.198 4.550 0.000 0.000 0.266 58 Y C 2.336 178.106 175.900 -0.217 0.000 1.220 58 Y CA 2.241 60.227 58.100 -0.190 0.000 1.107 58 Y CB -0.897 37.351 38.460 -0.354 0.000 0.932 58 Y HN 0.175 nan 8.280 nan 0.000 0.500 59 W N 0.005 121.463 121.300 0.264 0.000 2.364 59 W HA -0.195 4.466 4.660 0.000 0.000 0.281 59 W C 2.249 178.771 176.519 0.005 0.000 1.219 59 W CA 1.307 58.739 57.345 0.145 0.000 1.220 59 W CB -0.398 29.170 29.460 0.181 0.000 1.127 59 W HN 0.141 nan 8.180 nan 0.000 0.556 60 L N -0.267 121.065 121.223 0.181 0.000 2.209 60 L HA -0.139 4.201 4.340 0.000 0.000 0.207 60 L C 2.761 179.620 176.870 -0.018 0.000 1.094 60 L CA 1.319 56.220 54.840 0.101 0.000 0.790 60 L CB -1.143 40.991 42.059 0.126 0.000 0.932 60 L HN -0.023 nan 8.230 nan 0.000 0.447 61 S N 0.706 116.339 115.700 -0.110 0.000 2.356 61 S HA -0.145 4.325 4.470 0.000 0.000 0.223 61 S C 1.665 176.113 174.600 -0.253 0.000 1.032 61 S CA 1.277 59.361 58.200 -0.194 0.000 1.005 61 S CB -0.892 62.146 63.200 -0.270 0.000 0.867 61 S HN 0.281 nan 8.310 nan 0.000 0.449 62 V N -0.655 119.014 119.914 -0.408 0.000 3.544 62 V HA 0.593 4.713 4.120 0.000 0.000 0.304 62 V C 0.962 176.989 176.094 -0.111 0.000 1.256 62 V CA -0.395 61.708 62.300 -0.329 0.000 1.232 62 V CB -1.657 29.850 31.823 -0.527 0.000 1.065 62 V HN 1.010 nan 8.190 nan 0.000 0.423 63 G N -0.575 108.188 108.800 -0.062 0.000 2.981 63 G HA2 0.428 4.388 3.960 0.000 0.000 0.686 63 G HA3 0.428 4.388 3.960 0.000 0.000 0.686 63 G C -0.284 174.663 174.900 0.079 0.000 1.068 63 G CA -0.343 44.760 45.100 0.006 0.000 0.806 63 G HN 2.411 nan 8.290 nan 0.000 0.568 64 A N 2.326 125.193 122.820 0.079 0.000 1.668 64 A HA 0.542 4.862 4.320 0.000 0.000 0.256 64 A C -0.340 177.288 177.584 0.073 0.000 0.976 64 A CA -0.344 51.759 52.037 0.109 0.000 0.862 64 A CB 0.565 19.691 19.000 0.210 0.000 0.979 64 A HN 1.146 nan 8.150 nan 0.000 0.330 65 Q N 2.771 122.597 119.800 0.043 0.000 2.311 65 Q HA 0.382 4.722 4.340 0.000 0.000 0.272 65 Q C -2.312 173.706 176.000 0.030 0.000 1.012 65 Q CA -1.031 54.786 55.803 0.025 0.000 0.891 65 Q CB 0.906 29.650 28.738 0.009 0.000 1.201 65 Q HN 0.624 nan 8.270 nan 0.000 0.391 66 P HA 0.194 nan 4.420 nan 0.000 0.296 66 P C -0.777 176.533 177.300 0.017 0.000 1.301 66 P CA -0.538 62.587 63.100 0.042 0.000 0.862 66 P CB 1.118 32.880 31.700 0.103 0.000 1.046 67 T N 2.148 116.697 114.554 -0.009 0.000 2.946 67 T HA -0.023 4.327 4.350 0.000 0.000 0.311 67 T C 1.317 176.005 174.700 -0.020 0.000 1.063 67 T CA 0.169 62.252 62.100 -0.028 0.000 1.139 67 T CB 0.014 68.846 68.868 -0.060 0.000 0.994 67 T HN 0.408 nan 8.240 nan 0.000 0.547 68 D N 2.090 122.477 120.400 -0.021 0.000 2.106 68 D HA -0.129 4.511 4.640 0.000 0.000 0.191 68 D C 2.186 178.467 176.300 -0.031 0.000 0.997 68 D CA 1.545 55.538 54.000 -0.013 0.000 0.834 68 D CB -0.331 40.458 40.800 -0.018 0.000 0.956 68 D HN 0.545 nan 8.370 nan 0.000 0.448 69 T N 0.383 114.896 114.554 -0.068 0.000 2.778 69 T HA -0.147 4.204 4.350 0.000 0.000 0.269 69 T C 1.804 176.417 174.700 -0.145 0.000 1.050 69 T CA 1.431 63.460 62.100 -0.118 0.000 1.137 69 T CB -0.110 68.659 68.868 -0.164 0.000 0.860 69 T HN 0.225 nan 8.240 nan 0.000 0.468 70 A N 0.780 123.535 122.820 -0.108 0.000 1.930 70 A HA 0.048 4.368 4.320 0.000 0.000 0.215 70 A C 2.338 179.885 177.584 -0.061 0.000 1.176 70 A CA 1.007 52.979 52.037 -0.108 0.000 0.632 70 A CB -0.343 18.615 19.000 -0.071 0.000 0.819 70 A HN 0.394 nan 8.150 nan 0.000 0.445 71 R N -0.685 119.833 120.500 0.030 0.000 2.070 71 R HA -0.125 4.215 4.340 0.000 0.000 0.233 71 R C 2.548 178.877 176.300 0.048 0.000 1.137 71 R CA 1.427 57.632 56.100 0.175 0.000 0.945 71 R CB -0.351 30.093 30.300 0.241 0.000 0.845 71 R HN 0.464 nan 8.270 nan 0.000 0.430 72 R N 1.481 121.984 120.500 0.006 0.000 2.119 72 R HA -0.178 4.163 4.340 0.000 0.000 0.246 72 R C 2.008 178.244 176.300 -0.107 0.000 1.146 72 R CA 1.701 57.782 56.100 -0.032 0.000 0.962 72 R CB -0.694 29.581 30.300 -0.043 0.000 0.863 72 R HN 0.294 nan 8.270 nan 0.000 0.442 73 L N 0.468 121.588 121.223 -0.172 0.000 2.027 73 L HA -0.154 4.186 4.340 0.000 0.000 0.206 73 L C 2.641 179.359 176.870 -0.253 0.000 1.074 73 L CA 1.050 55.751 54.840 -0.231 0.000 0.745 73 L CB -0.328 41.530 42.059 -0.335 0.000 0.898 73 L HN 0.169 nan 8.230 nan 0.000 0.433 74 L N -0.846 120.200 121.223 -0.295 0.000 2.083 74 L HA -0.210 4.130 4.340 0.000 0.000 0.209 74 L C 2.738 179.236 176.870 -0.621 0.000 1.083 74 L CA 1.114 55.698 54.840 -0.427 0.000 0.752 74 L CB -0.501 41.288 42.059 -0.451 0.000 0.899 74 L HN 0.178 nan 8.230 nan 0.000 0.433 75 R N -0.062 120.056 120.500 -0.637 0.000 2.097 75 R HA -0.272 4.068 4.340 0.000 0.000 0.236 75 R C 2.412 178.554 176.300 -0.264 0.000 1.135 75 R CA 2.260 58.062 56.100 -0.497 0.000 0.934 75 R CB -0.355 29.893 30.300 -0.087 0.000 0.846 75 R HN 0.412 nan 8.270 nan 0.000 0.431 76 Q N -0.066 119.629 119.800 -0.174 0.000 2.045 76 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 76 Q C 1.854 177.766 176.000 -0.148 0.000 0.991 76 Q CA 2.202 57.940 55.803 -0.108 0.000 0.851 76 Q CB -0.315 28.388 28.738 -0.059 0.000 0.911 76 Q HN 0.454 nan 8.270 nan 0.000 0.418 77 A N 0.274 122.969 122.820 -0.208 0.000 2.084 77 A HA 0.001 4.321 4.320 0.000 0.000 0.221 77 A C 1.394 178.869 177.584 -0.182 0.000 1.161 77 A CA 1.359 53.270 52.037 -0.211 0.000 0.653 77 A CB -1.173 17.682 19.000 -0.240 0.000 0.802 77 A HN 0.932 nan 8.150 nan 0.000 0.457 78 G N -1.963 106.715 108.800 -0.204 0.000 2.470 78 G HA2 -0.073 3.887 3.960 0.000 0.000 0.286 78 G HA3 -0.073 3.887 3.960 0.000 0.000 0.286 78 G C 0.289 175.098 174.900 -0.151 0.000 1.115 78 G CA 0.132 45.142 45.100 -0.150 0.000 1.122 78 G HN 0.939 nan 8.290 nan 0.000 0.522 79 V N -0.738 119.018 119.914 -0.263 0.000 3.570 79 V HA 0.258 4.378 4.120 0.000 0.000 0.257 79 V C 2.207 178.332 176.094 0.052 0.000 1.272 79 V CA 1.346 63.550 62.300 -0.160 0.000 1.079 79 V CB -0.496 31.177 31.823 -0.250 0.000 0.829 79 V HN 0.510 nan 8.190 nan 0.000 0.454 80 F N 0.667 120.611 119.950 -0.010 0.000 2.138 80 F HA 0.192 4.719 4.527 0.000 0.000 0.283 80 F C 1.527 177.322 175.800 -0.008 0.000 1.100 80 F CA -0.195 57.800 58.000 -0.009 0.000 1.189 80 F CB -0.173 38.820 39.000 -0.012 0.000 1.060 80 F HN -0.051 nan 8.300 nan 0.000 0.492 81 R N 2.388 123.008 120.500 0.200 0.000 2.478 81 R HA -0.189 4.152 4.340 0.000 0.000 0.277 81 R C 0.982 177.324 176.300 0.069 0.000 0.913 81 R CA 0.711 56.871 56.100 0.100 0.000 1.125 81 R CB 0.403 30.735 30.300 0.054 0.000 0.863 81 R HN 0.467 nan 8.270 nan 0.000 0.426 82 Q N 2.268 122.098 119.800 0.051 0.000 2.477 82 Q HA 0.125 4.465 4.340 0.000 0.000 0.252 82 Q C -0.118 175.896 176.000 0.022 0.000 0.869 82 Q CA 0.073 55.897 55.803 0.035 0.000 0.969 82 Q CB 0.306 29.061 28.738 0.029 0.000 1.144 82 Q HN 0.760 nan 8.270 nan 0.000 0.577 83 E N 0.437 120.649 120.200 0.020 0.000 2.986 83 E HA -0.192 4.158 4.350 0.000 0.000 0.237 83 E C 0.354 176.960 176.600 0.011 0.000 1.347 83 E CA 1.160 57.568 56.400 0.014 0.000 1.792 83 E CB -1.841 27.866 29.700 0.012 0.000 2.047 83 E HN 0.726 nan 8.360 nan 0.000 0.559 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 52.041 52.037 0.006 0.000 0.836 84 A CB 0.000 19.003 19.000 0.005 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486