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 3d5c_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 V N 2.347 122.246 119.914 -0.025 0.000 2.720 2 V HA 0.302 4.422 4.120 0.000 0.000 0.307 2 V C -0.327 175.740 176.094 -0.045 0.000 1.071 2 V CA 0.875 63.144 62.300 -0.052 0.000 1.199 2 V CB -0.058 31.719 31.823 -0.076 0.000 0.900 2 V HN 0.819 nan 8.190 nan 0.000 0.494 3 K N 5.342 125.708 120.400 -0.058 0.000 2.512 3 K HA 0.590 4.910 4.320 0.000 0.000 0.263 3 K C -1.616 174.952 176.600 -0.052 0.000 0.966 3 K CA -0.915 55.350 56.287 -0.037 0.000 0.851 3 K CB 2.305 34.793 32.500 -0.020 0.000 1.395 3 K HN 0.504 nan 8.250 nan 0.000 0.440 4 I N 3.067 123.622 120.570 -0.025 0.000 2.312 4 I HA 0.328 4.498 4.170 0.000 0.000 0.290 4 I C 0.105 176.219 176.117 -0.005 0.000 1.008 4 I CA -0.088 61.199 61.300 -0.021 0.000 1.226 4 I CB 0.711 38.716 38.000 0.008 0.000 1.371 4 I HN 0.540 nan 8.210 nan 0.000 0.468 5 R N 4.507 125.009 120.500 0.002 0.000 2.906 5 R HA 0.742 5.082 4.340 0.000 0.000 0.258 5 R C -1.675 174.656 176.300 0.051 0.000 1.156 5 R CA -1.087 55.021 56.100 0.013 0.000 0.996 5 R CB 0.850 31.157 30.300 0.011 0.000 1.259 5 R HN 0.147 nan 8.270 nan 0.000 0.462 6 L N 1.623 122.882 121.223 0.060 0.000 2.255 6 L HA 0.476 4.816 4.340 0.000 0.000 0.289 6 L C 0.001 177.020 176.870 0.247 0.000 1.046 6 L CA -0.124 54.813 54.840 0.162 0.000 0.816 6 L CB 1.159 43.251 42.059 0.056 0.000 1.197 6 L HN 0.806 nan 8.230 nan 0.000 0.427 7 A N 4.730 127.714 122.820 0.273 0.000 2.354 7 A HA 0.606 4.926 4.320 0.000 0.000 0.269 7 A C 0.211 177.917 177.584 0.204 0.000 1.109 7 A CA -0.460 51.709 52.037 0.219 0.000 0.800 7 A CB 0.322 19.512 19.000 0.317 0.000 1.045 7 A HN 0.696 nan 8.150 nan 0.000 0.489 8 R N 1.217 121.671 120.500 -0.076 0.000 2.474 8 R HA 0.703 5.043 4.340 0.000 0.000 0.295 8 R C -1.464 174.510 176.300 -0.543 0.000 0.980 8 R CA -0.169 55.807 56.100 -0.206 0.000 0.934 8 R CB 0.592 30.784 30.300 -0.180 0.000 1.101 8 R HN 0.667 nan 8.270 nan 0.000 0.469 9 F N 0.430 120.352 119.950 -0.047 0.000 3.049 9 F HA 0.598 5.125 4.527 0.000 0.000 0.329 9 F C 0.586 176.370 175.800 -0.026 0.000 1.208 9 F CA 0.221 58.212 58.000 -0.015 0.000 0.956 9 F CB 1.061 40.073 39.000 0.020 0.000 1.469 9 F HN 0.785 nan 8.300 nan 0.000 0.516 10 G N 0.549 109.487 108.800 0.230 0.000 2.828 10 G HA2 -0.026 3.934 3.960 0.000 0.000 0.463 10 G HA3 -0.026 3.934 3.960 0.000 0.000 0.463 10 G C -0.756 174.191 174.900 0.079 0.000 1.394 10 G CA -0.582 44.584 45.100 0.110 0.000 0.862 10 G HN 0.705 nan 8.290 nan 0.000 0.540 11 S N -0.387 115.353 115.700 0.066 0.000 2.655 11 S HA 0.466 4.937 4.470 0.000 0.000 0.265 11 S C 0.780 175.408 174.600 0.047 0.000 1.240 11 S CA -0.042 58.189 58.200 0.051 0.000 0.986 11 S CB 1.210 64.440 63.200 0.049 0.000 0.985 11 S HN 0.811 nan 8.310 nan 0.000 0.562 12 K N 0.455 120.881 120.400 0.044 0.000 2.448 12 K HA -0.042 4.278 4.320 0.000 0.000 0.278 12 K C 0.122 176.794 176.600 0.119 0.000 1.009 12 K CA 0.223 56.530 56.287 0.033 0.000 0.995 12 K CB -0.050 32.484 32.500 0.057 0.000 0.917 12 K HN 0.736 nan 8.250 nan 0.000 0.481 13 H N 0.439 119.508 119.070 -0.002 0.000 3.631 13 H HA -0.213 4.343 4.556 0.000 0.000 0.202 13 H C -0.468 174.858 175.328 -0.003 0.000 1.029 13 H CA 1.316 57.363 56.048 -0.003 0.000 1.208 13 H CB -0.903 28.859 29.762 -0.000 0.000 1.124 13 H HN 0.661 nan 8.280 nan 0.000 0.329 14 N N 1.226 119.984 118.700 0.096 0.000 2.806 14 N HA 0.208 4.948 4.740 0.000 0.000 0.315 14 N C -2.894 172.669 175.510 0.087 0.000 1.738 14 N CA -1.657 51.454 53.050 0.101 0.000 0.993 14 N CB 0.662 39.236 38.487 0.145 0.000 1.324 14 N HN 0.058 nan 8.380 nan 0.000 0.493 15 P HA 0.126 nan 4.420 nan 0.000 0.268 15 P C -1.057 176.021 177.300 -0.370 0.000 1.204 15 P CA 0.417 63.381 63.100 -0.226 0.000 0.768 15 P CB 0.432 31.980 31.700 -0.254 0.000 0.842 16 H N 1.315 120.216 119.070 -0.283 0.000 3.108 16 H HA 0.363 4.919 4.556 0.000 0.000 0.329 16 H C -0.712 174.557 175.328 -0.100 0.000 0.978 16 H CA -0.202 55.766 56.048 -0.133 0.000 1.413 16 H CB 0.398 30.144 29.762 -0.026 0.000 1.670 16 H HN 0.352 nan 8.280 nan 0.000 0.512 17 Y N 1.374 121.832 120.300 0.262 0.000 2.354 17 Y HA 0.420 4.970 4.550 0.000 0.000 0.322 17 Y C 0.687 176.807 175.900 0.367 0.000 1.253 17 Y CA -0.585 57.702 58.100 0.311 0.000 1.272 17 Y CB 1.226 39.890 38.460 0.340 0.000 1.255 17 Y HN 0.364 nan 8.280 nan 0.000 0.500 18 R N 2.923 123.728 120.500 0.509 0.000 2.472 18 R HA 0.417 4.757 4.340 0.000 0.000 0.294 18 R C -1.534 174.926 176.300 0.266 0.000 1.243 18 R CA -0.423 55.917 56.100 0.400 0.000 1.023 18 R CB 0.204 30.770 30.300 0.442 0.000 1.157 18 R HN 0.728 nan 8.270 nan 0.000 0.530 19 I N 4.396 125.090 120.570 0.207 0.000 2.752 19 I HA 0.001 4.171 4.170 0.000 0.000 0.286 19 I C 0.007 176.138 176.117 0.023 0.000 1.180 19 I CA 0.551 61.909 61.300 0.096 0.000 1.404 19 I CB 0.560 38.591 38.000 0.052 0.000 1.389 19 I HN 0.258 nan 8.210 nan 0.000 0.549 20 V N 7.278 127.191 119.914 -0.002 0.000 3.147 20 V HA 0.419 4.539 4.120 0.000 0.000 0.299 20 V C -0.709 175.333 176.094 -0.087 0.000 1.302 20 V CA -0.776 61.469 62.300 -0.091 0.000 1.015 20 V CB 2.667 34.368 31.823 -0.202 0.000 1.086 20 V HN 0.439 nan 8.190 nan 0.000 0.437 21 V N 3.146 122.950 119.914 -0.184 0.000 2.546 21 V HA 0.922 5.042 4.120 0.000 0.000 0.284 21 V C 0.321 176.312 176.094 -0.172 0.000 1.050 21 V CA 0.956 63.093 62.300 -0.271 0.000 0.981 21 V CB 0.381 31.793 31.823 -0.685 0.000 0.990 21 V HN 1.305 nan 8.190 nan 0.000 0.474 22 T N 0.344 114.826 114.554 -0.120 0.000 2.478 22 T HA 0.484 4.834 4.350 0.000 0.000 0.192 22 T C -0.917 173.741 174.700 -0.070 0.000 0.724 22 T CA 0.046 62.116 62.100 -0.050 0.000 1.389 22 T CB 1.144 70.026 68.868 0.023 0.000 1.952 22 T HN 0.791 nan 8.240 nan 0.000 0.437 23 D N -0.791 119.589 120.400 -0.033 0.000 2.947 23 D HA 0.604 5.244 4.640 0.000 0.000 0.224 23 D C 0.906 177.196 176.300 -0.017 0.000 1.230 23 D CA -0.062 53.920 54.000 -0.030 0.000 0.871 23 D CB 2.340 43.126 40.800 -0.023 0.000 1.671 23 D HN 0.700 nan 8.370 nan 0.000 0.507 24 A N 3.510 126.320 122.820 -0.016 0.000 1.986 24 A HA -0.177 4.144 4.320 0.000 0.000 0.220 24 A C 1.586 179.165 177.584 -0.007 0.000 1.171 24 A CA 1.290 53.322 52.037 -0.010 0.000 0.640 24 A CB -0.192 18.802 19.000 -0.009 0.000 0.811 24 A HN 0.591 nan 8.150 nan 0.000 0.451 25 R N -1.009 119.486 120.500 -0.008 0.000 2.363 25 R HA 0.160 4.500 4.340 0.000 0.000 0.236 25 R C 0.801 177.098 176.300 -0.006 0.000 0.966 25 R CA -0.248 55.849 56.100 -0.006 0.000 1.100 25 R CB 0.117 30.414 30.300 -0.005 0.000 1.125 25 R HN 0.283 nan 8.270 nan 0.000 0.514 26 R N 1.392 121.889 120.500 -0.005 0.000 2.583 26 R HA 0.310 4.650 4.340 0.000 0.000 0.212 26 R C 0.542 176.839 176.300 -0.004 0.000 1.350 26 R CA -0.144 55.954 56.100 -0.004 0.000 0.985 26 R CB 0.279 30.579 30.300 0.001 0.000 2.068 26 R HN -0.034 nan 8.270 nan 0.000 0.516 27 K N -0.123 120.274 120.400 -0.004 0.000 2.283 27 K HA 0.371 4.691 4.320 0.000 0.000 0.257 27 K C 0.997 177.596 176.600 -0.002 0.000 1.066 27 K CA -0.722 55.560 56.287 -0.007 0.000 0.891 27 K CB 1.345 33.836 32.500 -0.016 0.000 1.438 27 K HN 0.294 nan 8.250 nan 0.000 0.464 28 R N 0.102 120.597 120.500 -0.009 0.000 2.078 28 R HA -0.067 4.273 4.340 0.000 0.000 0.224 28 R C 0.730 177.011 176.300 -0.031 0.000 1.149 28 R CA 2.180 58.278 56.100 -0.005 0.000 0.916 28 R CB -0.359 29.936 30.300 -0.008 0.000 0.821 28 R HN 0.602 nan 8.270 nan 0.000 0.434 29 D N 0.237 120.581 120.400 -0.093 0.000 2.324 29 D HA 0.079 4.719 4.640 0.000 0.000 0.235 29 D C 0.317 176.555 176.300 -0.103 0.000 1.095 29 D CA 0.394 54.282 54.000 -0.187 0.000 0.871 29 D CB 0.031 40.671 40.800 -0.267 0.000 0.906 29 D HN 0.365 nan 8.370 nan 0.000 0.522 30 G N 0.484 109.254 108.800 -0.050 0.000 2.651 30 G HA2 0.039 3.999 3.960 0.000 0.000 0.260 30 G HA3 0.039 3.999 3.960 0.000 0.000 0.260 30 G C 0.186 175.042 174.900 -0.073 0.000 1.216 30 G CA -0.593 44.479 45.100 -0.046 0.000 0.913 30 G HN 0.066 nan 8.290 nan 0.000 0.535 31 K N -0.317 120.020 120.400 -0.106 0.000 2.527 31 K HA 0.080 4.401 4.320 0.000 0.000 0.278 31 K C -0.503 176.033 176.600 -0.106 0.000 0.981 31 K CA 0.171 56.340 56.287 -0.197 0.000 1.009 31 K CB 0.063 32.490 32.500 -0.122 0.000 0.895 31 K HN 0.557 nan 8.250 nan 0.000 0.493 32 Y N 1.446 121.768 120.300 0.037 0.000 2.621 32 Y HA 0.359 4.909 4.550 0.000 0.000 0.334 32 Y C 0.806 176.696 175.900 -0.017 0.000 1.074 32 Y CA -1.592 56.513 58.100 0.008 0.000 1.149 32 Y CB 0.559 39.039 38.460 0.034 0.000 1.302 32 Y HN 0.238 nan 8.280 nan 0.000 0.501 33 I N -0.080 120.600 120.570 0.183 0.000 2.480 33 I HA 0.046 4.216 4.170 0.000 0.000 0.251 33 I C 0.393 176.559 176.117 0.081 0.000 1.124 33 I CA 1.321 62.644 61.300 0.038 0.000 1.444 33 I CB -0.518 37.358 38.000 -0.206 0.000 1.098 33 I HN 0.755 nan 8.210 nan 0.000 0.428 34 E N 1.221 121.426 120.200 0.009 0.000 2.677 34 E HA 0.053 4.404 4.350 0.000 0.000 0.330 34 E C -0.998 175.500 176.600 -0.170 0.000 0.933 34 E CA -0.301 56.113 56.400 0.025 0.000 0.797 34 E CB 1.526 31.363 29.700 0.228 0.000 1.326 34 E HN 0.052 nan 8.360 nan 0.000 0.404 35 K N 6.391 126.588 120.400 -0.339 0.000 2.336 35 K HA 0.153 4.473 4.320 0.000 0.000 0.290 35 K C 1.386 177.916 176.600 -0.117 0.000 1.067 35 K CA -0.069 55.979 56.287 -0.399 0.000 0.962 35 K CB 0.032 32.252 32.500 -0.467 0.000 1.008 35 K HN 0.555 nan 8.250 nan 0.000 0.467 36 I N 1.225 121.755 120.570 -0.066 0.000 2.385 36 I HA 0.230 4.401 4.170 0.000 0.000 0.244 36 I C 0.983 177.061 176.117 -0.064 0.000 1.089 36 I CA 0.157 61.451 61.300 -0.010 0.000 1.410 36 I CB -0.092 37.934 38.000 0.043 0.000 1.117 36 I HN 0.544 nan 8.210 nan 0.000 0.429 37 G N -0.487 108.266 108.800 -0.079 0.000 2.870 37 G HA2 0.615 4.576 3.960 0.000 0.000 0.299 37 G HA3 0.615 4.576 3.960 0.000 0.000 0.299 37 G C -1.719 173.156 174.900 -0.043 0.000 1.324 37 G CA -0.320 44.665 45.100 -0.191 0.000 0.808 37 G HN 0.385 nan 8.290 nan 0.000 0.535 38 Y N -2.472 117.892 120.300 0.107 0.000 2.715 38 Y HA 0.854 5.404 4.550 0.000 0.000 0.331 38 Y C -1.364 174.710 175.900 0.289 0.000 1.197 38 Y CA -2.545 55.668 58.100 0.189 0.000 1.079 38 Y CB 1.735 40.289 38.460 0.156 0.000 1.298 38 Y HN 0.965 nan 8.280 nan 0.000 0.477 39 Y N 0.568 121.165 120.300 0.494 0.000 2.409 39 Y HA 0.419 4.969 4.550 0.000 0.000 0.321 39 Y C -2.369 173.781 175.900 0.418 0.000 1.209 39 Y CA -1.331 57.018 58.100 0.415 0.000 1.086 39 Y CB 1.719 40.360 38.460 0.301 0.000 1.320 39 Y HN 0.821 nan 8.280 nan 0.000 0.440 40 D N 8.743 128.959 120.400 -0.308 0.000 2.427 40 D HA 0.404 5.044 4.640 0.000 0.000 0.226 40 D C -1.928 173.910 176.300 -0.770 0.000 1.076 40 D CA -2.638 51.105 54.000 -0.428 0.000 0.849 40 D CB 2.050 42.800 40.800 -0.083 0.000 1.052 40 D HN 0.362 nan 8.370 nan 0.000 0.515 41 P HA -0.153 nan 4.420 nan 0.000 0.216 41 P C 0.930 178.083 177.300 -0.245 0.000 1.150 41 P CA 0.896 63.802 63.100 -0.324 0.000 0.837 41 P CB 0.398 32.147 31.700 0.081 0.000 0.786 42 R N -0.086 120.253 120.500 -0.268 0.000 2.275 42 R HA 0.066 4.406 4.340 0.000 0.000 0.199 42 R C 0.532 176.681 176.300 -0.252 0.000 0.989 42 R CA 0.108 56.084 56.100 -0.208 0.000 1.016 42 R CB -0.381 29.825 30.300 -0.156 0.000 0.918 42 R HN 0.172 nan 8.270 nan 0.000 0.473 43 K N 0.597 120.809 120.400 -0.312 0.000 3.244 43 K HA -0.185 4.135 4.320 0.000 0.000 0.270 43 K C 0.823 177.336 176.600 -0.145 0.000 1.016 43 K CA 0.710 56.761 56.287 -0.394 0.000 0.754 43 K CB -1.853 30.111 32.500 -0.893 0.000 1.326 43 K HN 0.436 nan 8.250 nan 0.000 0.465 44 T N -2.317 112.227 114.554 -0.016 0.000 2.577 44 T HA -0.146 4.205 4.350 0.000 0.000 0.241 44 T C 1.423 176.180 174.700 0.094 0.000 1.163 44 T CA 1.171 63.293 62.100 0.038 0.000 1.401 44 T CB -0.568 68.347 68.868 0.078 0.000 0.956 44 T HN 0.549 nan 8.240 nan 0.000 0.397 45 T N 0.939 115.573 114.554 0.134 0.000 2.856 45 T HA 0.250 4.600 4.350 0.000 0.000 0.306 45 T C -1.754 173.096 174.700 0.249 0.000 1.062 45 T CA -1.279 60.908 62.100 0.146 0.000 1.083 45 T CB 0.340 69.274 68.868 0.110 0.000 0.984 45 T HN 0.297 nan 8.240 nan 0.000 0.542 46 P HA 0.115 nan 4.420 nan 0.000 0.259 46 P C -0.253 177.139 177.300 0.153 0.000 1.307 46 P CA 0.363 63.608 63.100 0.242 0.000 0.768 46 P CB -0.021 31.763 31.700 0.141 0.000 1.199 47 D N -0.368 120.133 120.400 0.168 0.000 2.788 47 D HA 0.036 4.676 4.640 0.000 0.000 0.289 47 D C 1.188 177.593 176.300 0.174 0.000 1.340 47 D CA -0.315 53.745 54.000 0.101 0.000 0.831 47 D CB -0.460 40.420 40.800 0.134 0.000 1.103 47 D HN 0.393 nan 8.370 nan 0.000 0.476 48 W N 0.720 122.103 121.300 0.139 0.000 3.109 48 W HA 0.278 4.938 4.660 0.000 0.000 0.242 48 W C -0.463 176.196 176.519 0.233 0.000 1.318 48 W CA -0.152 57.262 57.345 0.115 0.000 1.491 48 W CB -0.382 29.082 29.460 0.007 0.000 1.120 48 W HN -0.070 nan 8.180 nan 0.000 0.715 49 L N 1.292 122.504 121.223 -0.018 0.000 2.592 49 L HA 0.545 4.885 4.340 0.000 0.000 0.258 49 L C -1.269 175.506 176.870 -0.160 0.000 0.926 49 L CA -0.985 53.837 54.840 -0.030 0.000 0.885 49 L CB 1.801 43.696 42.059 -0.272 0.000 1.380 49 L HN -0.089 nan 8.230 nan 0.000 0.415 50 K N 3.760 123.980 120.400 -0.300 0.000 2.583 50 K HA 0.732 5.052 4.320 0.000 0.000 0.260 50 K C -2.422 173.924 176.600 -0.423 0.000 0.931 50 K CA -0.383 55.650 56.287 -0.424 0.000 0.849 50 K CB 2.215 34.353 32.500 -0.602 0.000 1.347 50 K HN 0.447 nan 8.250 nan 0.000 0.425 51 V N 2.427 122.181 119.914 -0.267 0.000 2.808 51 V HA 0.199 4.319 4.120 0.000 0.000 0.308 51 V C -0.772 175.235 176.094 -0.144 0.000 1.099 51 V CA -0.943 61.241 62.300 -0.194 0.000 0.920 51 V CB 1.871 33.608 31.823 -0.143 0.000 1.014 51 V HN 0.774 nan 8.190 nan 0.000 0.425 52 D N 3.149 123.483 120.400 -0.109 0.000 2.498 52 D HA 0.076 4.717 4.640 0.000 0.000 0.229 52 D C 1.301 177.562 176.300 -0.065 0.000 1.188 52 D CA 0.078 54.033 54.000 -0.075 0.000 1.028 52 D CB 1.056 41.829 40.800 -0.044 0.000 1.087 52 D HN 0.472 nan 8.370 nan 0.000 0.510 53 V N 1.241 121.103 119.914 -0.086 0.000 2.688 53 V HA -0.161 3.959 4.120 0.000 0.000 0.256 53 V C 1.929 177.975 176.094 -0.080 0.000 1.084 53 V CA 1.006 63.248 62.300 -0.097 0.000 1.103 53 V CB -0.317 31.437 31.823 -0.114 0.000 0.688 53 V HN 0.257 nan 8.190 nan 0.000 0.480 54 E N 1.516 121.673 120.200 -0.071 0.000 2.001 54 E HA -0.170 4.180 4.350 0.000 0.000 0.195 54 E C 2.492 179.047 176.600 -0.075 0.000 1.002 54 E CA 1.926 58.282 56.400 -0.073 0.000 0.819 54 E CB -0.333 29.320 29.700 -0.078 0.000 0.769 54 E HN 0.650 nan 8.360 nan 0.000 0.454 55 R N 0.497 120.946 120.500 -0.086 0.000 2.148 55 R HA -0.017 4.324 4.340 0.000 0.000 0.227 55 R C 2.322 178.603 176.300 -0.031 0.000 1.103 55 R CA 0.873 56.894 56.100 -0.132 0.000 0.983 55 R CB -0.364 29.867 30.300 -0.116 0.000 0.874 55 R HN 0.100 nan 8.270 nan 0.000 0.451 56 A N 1.723 124.565 122.820 0.038 0.000 1.917 56 A HA -0.193 4.127 4.320 0.000 0.000 0.219 56 A C 2.138 179.749 177.584 0.044 0.000 1.182 56 A CA 1.212 53.297 52.037 0.080 0.000 0.633 56 A CB -0.357 18.635 19.000 -0.014 0.000 0.819 56 A HN 0.109 nan 8.150 nan 0.000 0.448 57 R N -1.879 118.610 120.500 -0.019 0.000 2.081 57 R HA -0.161 4.179 4.340 0.000 0.000 0.235 57 R C 2.059 178.358 176.300 -0.003 0.000 1.131 57 R CA 1.811 57.897 56.100 -0.024 0.000 0.960 57 R CB -0.993 29.283 30.300 -0.039 0.000 0.856 57 R HN 0.753 nan 8.270 nan 0.000 0.436 58 Y N -0.150 120.046 120.300 -0.175 0.000 2.097 58 Y HA -0.266 4.285 4.550 0.000 0.000 0.282 58 Y C 2.002 177.788 175.900 -0.190 0.000 1.152 58 Y CA 1.732 59.669 58.100 -0.272 0.000 1.136 58 Y CB -0.681 37.473 38.460 -0.509 0.000 0.975 58 Y HN 0.059 nan 8.280 nan 0.000 0.498 59 W N 0.068 121.390 121.300 0.037 0.000 2.468 59 W HA -0.129 4.531 4.660 0.000 0.000 0.262 59 W C 1.862 178.328 176.519 -0.088 0.000 1.241 59 W CA 0.507 57.823 57.345 -0.048 0.000 1.232 59 W CB -0.080 29.409 29.460 0.047 0.000 1.124 59 W HN 0.128 nan 8.180 nan 0.000 0.597 60 L N -1.158 120.137 121.223 0.121 0.000 2.354 60 L HA -0.029 4.312 4.340 0.000 0.000 0.212 60 L C 2.565 179.433 176.870 -0.005 0.000 1.091 60 L CA 0.629 55.511 54.840 0.070 0.000 0.828 60 L CB -0.851 41.253 42.059 0.076 0.000 0.973 60 L HN -0.165 nan 8.230 nan 0.000 0.461 61 S N 0.401 116.052 115.700 -0.082 0.000 2.419 61 S HA -0.120 4.350 4.470 0.000 0.000 0.233 61 S C 1.747 176.253 174.600 -0.155 0.000 1.016 61 S CA 1.506 59.631 58.200 -0.124 0.000 0.974 61 S CB -0.105 62.991 63.200 -0.173 0.000 0.786 61 S HN 0.337 nan 8.310 nan 0.000 0.492 62 V N -1.728 118.063 119.914 -0.204 0.000 3.608 62 V HA 0.507 4.628 4.120 0.000 0.000 0.269 62 V C 1.016 177.094 176.094 -0.027 0.000 1.245 62 V CA 0.161 62.380 62.300 -0.134 0.000 1.138 62 V CB -1.204 30.526 31.823 -0.155 0.000 0.841 62 V HN 0.610 nan 8.190 nan 0.000 0.451 63 G N 0.365 109.164 108.800 -0.002 0.000 3.273 63 G HA2 0.317 4.277 3.960 0.000 0.000 0.325 63 G HA3 0.317 4.277 3.960 0.000 0.000 0.325 63 G C -0.242 174.681 174.900 0.039 0.000 0.960 63 G CA 0.008 45.121 45.100 0.023 0.000 0.808 63 G HN 1.920 nan 8.290 nan 0.000 0.387 64 A N 3.981 126.833 122.820 0.053 0.000 2.745 64 A HA 0.666 4.986 4.320 0.000 0.000 0.301 64 A C 0.337 177.941 177.584 0.034 0.000 1.188 64 A CA -0.441 51.619 52.037 0.038 0.000 0.746 64 A CB 0.801 19.823 19.000 0.038 0.000 1.207 64 A HN 0.748 nan 8.150 nan 0.000 0.432 65 Q N 3.076 122.890 119.800 0.023 0.000 2.557 65 Q HA 0.015 4.355 4.340 0.000 0.000 0.316 65 Q C -2.141 173.870 176.000 0.019 0.000 1.130 65 Q CA 0.009 55.824 55.803 0.020 0.000 1.065 65 Q CB 0.162 28.905 28.738 0.008 0.000 1.014 65 Q HN 0.560 nan 8.270 nan 0.000 0.397 66 P HA 0.096 nan 4.420 nan 0.000 0.282 66 P C -0.408 176.900 177.300 0.013 0.000 1.249 66 P CA -0.349 62.769 63.100 0.031 0.000 0.806 66 P CB 0.812 32.553 31.700 0.069 0.000 0.984 67 T N 1.760 116.313 114.554 -0.000 0.000 2.855 67 T HA -0.018 4.332 4.350 0.000 0.000 0.322 67 T C 1.221 175.910 174.700 -0.019 0.000 1.088 67 T CA 0.106 62.197 62.100 -0.015 0.000 1.104 67 T CB -0.046 68.806 68.868 -0.027 0.000 0.996 67 T HN 0.404 nan 8.240 nan 0.000 0.549 68 D N 1.335 121.719 120.400 -0.027 0.000 2.182 68 D HA -0.099 4.541 4.640 0.000 0.000 0.201 68 D C 2.381 178.655 176.300 -0.042 0.000 0.986 68 D CA 1.757 55.737 54.000 -0.033 0.000 0.847 68 D CB -0.457 40.323 40.800 -0.034 0.000 0.942 68 D HN 0.779 nan 8.370 nan 0.000 0.467 69 T N -1.980 112.539 114.554 -0.058 0.000 3.043 69 T HA 0.230 4.580 4.350 0.000 0.000 0.263 69 T C 1.966 176.605 174.700 -0.101 0.000 1.094 69 T CA 0.802 62.848 62.100 -0.090 0.000 1.127 69 T CB 0.103 68.897 68.868 -0.122 0.000 0.905 69 T HN 0.065 nan 8.240 nan 0.000 0.490 70 A N 2.310 125.093 122.820 -0.062 0.000 1.872 70 A HA 0.072 4.392 4.320 0.000 0.000 0.214 70 A C 2.581 180.171 177.584 0.010 0.000 1.187 70 A CA 0.604 52.619 52.037 -0.037 0.000 0.614 70 A CB -0.493 18.502 19.000 -0.009 0.000 0.826 70 A HN 0.284 nan 8.150 nan 0.000 0.442 71 R N -0.255 120.268 120.500 0.037 0.000 2.133 71 R HA -0.197 4.143 4.340 0.000 0.000 0.247 71 R C 2.373 178.723 176.300 0.083 0.000 1.151 71 R CA 1.674 57.831 56.100 0.094 0.000 0.971 71 R CB -0.702 29.603 30.300 0.008 0.000 0.866 71 R HN 0.678 nan 8.270 nan 0.000 0.447 72 R N 1.027 121.531 120.500 0.006 0.000 2.113 72 R HA -0.156 4.184 4.340 0.000 0.000 0.231 72 R C 2.435 178.733 176.300 -0.003 0.000 1.129 72 R CA 1.785 57.879 56.100 -0.010 0.000 0.915 72 R CB -0.568 29.696 30.300 -0.060 0.000 0.837 72 R HN 0.185 nan 8.270 nan 0.000 0.430 73 L N 0.986 122.167 121.223 -0.070 0.000 2.079 73 L HA -0.224 4.116 4.340 0.000 0.000 0.210 73 L C 2.646 179.500 176.870 -0.026 0.000 1.081 73 L CA 1.232 56.018 54.840 -0.091 0.000 0.752 73 L CB -0.501 41.454 42.059 -0.172 0.000 0.896 73 L HN 0.331 nan 8.230 nan 0.000 0.433 74 L N -0.641 120.597 121.223 0.026 0.000 2.046 74 L HA -0.208 4.132 4.340 0.000 0.000 0.208 74 L C 2.844 179.771 176.870 0.095 0.000 1.077 74 L CA 1.247 56.095 54.840 0.014 0.000 0.747 74 L CB -0.521 41.580 42.059 0.070 0.000 0.896 74 L HN 0.239 nan 8.230 nan 0.000 0.432 75 R N 0.103 120.800 120.500 0.330 0.000 2.075 75 R HA -0.164 4.176 4.340 0.000 0.000 0.232 75 R C 2.320 178.706 176.300 0.145 0.000 1.126 75 R CA 1.355 57.674 56.100 0.366 0.000 0.963 75 R CB -0.053 30.387 30.300 0.233 0.000 0.858 75 R HN 0.420 nan 8.270 nan 0.000 0.435 76 Q N -0.840 119.007 119.800 0.078 0.000 2.291 76 Q HA -0.058 4.283 4.340 0.000 0.000 0.205 76 Q C 1.413 177.407 176.000 -0.010 0.000 0.970 76 Q CA 1.194 57.020 55.803 0.038 0.000 0.876 76 Q CB 0.197 28.960 28.738 0.043 0.000 0.935 76 Q HN 0.362 nan 8.270 nan 0.000 0.455 77 A N 0.397 123.198 122.820 -0.033 0.000 2.307 77 A HA 0.343 4.663 4.320 0.000 0.000 0.218 77 A C 1.023 178.557 177.584 -0.084 0.000 1.228 77 A CA 0.396 52.384 52.037 -0.081 0.000 0.857 77 A CB -0.269 18.665 19.000 -0.111 0.000 0.897 77 A HN 0.323 nan 8.150 nan 0.000 0.495 78 G N -0.551 108.226 108.800 -0.039 0.000 2.325 78 G HA2 -0.162 3.798 3.960 0.000 0.000 0.274 78 G HA3 -0.162 3.798 3.960 0.000 0.000 0.274 78 G C 0.487 175.302 174.900 -0.141 0.000 0.921 78 G CA 0.350 45.430 45.100 -0.034 0.000 1.340 78 G HN 0.658 nan 8.290 nan 0.000 0.447 79 V N 0.313 120.022 119.914 -0.342 0.000 3.125 79 V HA 0.159 4.279 4.120 0.000 0.000 0.249 79 V C 1.943 177.701 176.094 -0.560 0.000 1.113 79 V CA 1.709 63.660 62.300 -0.583 0.000 1.106 79 V CB -0.296 30.962 31.823 -0.941 0.000 0.768 79 V HN 0.559 nan 8.190 nan 0.000 0.468 80 F N -0.226 119.717 119.950 -0.012 0.000 2.695 80 F HA 0.375 4.903 4.527 0.000 0.000 0.303 80 F C 1.229 177.023 175.800 -0.009 0.000 1.091 80 F CA -0.464 57.530 58.000 -0.009 0.000 1.300 80 F CB -0.083 38.912 39.000 -0.009 0.000 1.071 80 F HN -0.099 nan 8.300 nan 0.000 0.578 81 R N 2.346 122.917 120.500 0.118 0.000 2.539 81 R HA 0.113 4.453 4.340 0.000 0.000 0.275 81 R C 0.965 177.287 176.300 0.036 0.000 1.077 81 R CA 0.393 56.537 56.100 0.074 0.000 1.097 81 R CB 0.600 30.928 30.300 0.047 0.000 1.018 81 R HN 0.313 nan 8.270 nan 0.000 0.483 82 Q N 1.330 121.149 119.800 0.032 0.000 2.288 82 Q HA 0.082 4.422 4.340 0.000 0.000 0.213 82 Q C -0.521 175.487 176.000 0.013 0.000 0.724 82 Q CA -0.079 55.734 55.803 0.017 0.000 0.902 82 Q CB 0.201 28.951 28.738 0.019 0.000 1.286 82 Q HN 0.633 nan 8.270 nan 0.000 0.458 83 E N 0.000 120.210 120.200 0.017 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.012 0.000 0.976 83 E CB 0.000 29.706 29.700 0.009 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440