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 3ofq_1_X DATA FIRST_RESID 1 DATA SEQUENCE SRVCQVTGKR PVTGNNRSHA LNATKRRFLP NLHSHRFWVE SEKRFVTLRV DATA SEQUENCE SAKGMRVIDK KGIDTVLAEL RARGEKY 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 S HA 0.000 nan 4.470 nan 0.000 0.000 1 S C 0.000 174.614 174.600 0.023 0.000 0.000 1 S CA 0.000 58.214 58.200 0.023 0.000 0.000 1 S CB 0.000 63.212 63.200 0.020 0.000 0.000 2 R N 0.583 121.097 120.500 0.025 0.000 3.238 2 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 2 R C 0.332 176.644 176.300 0.020 0.000 0.921 2 R CA 1.146 57.260 56.100 0.023 0.000 0.625 2 R CB -2.638 27.677 30.300 0.025 0.000 1.028 2 R HN 1.113 nan 8.270 nan 0.000 0.478 3 V N -3.018 116.909 119.914 0.021 0.000 2.304 3 V HA 0.140 4.260 4.120 -0.000 0.000 0.262 3 V C 1.813 177.917 176.094 0.017 0.000 1.061 3 V CA -0.683 61.629 62.300 0.020 0.000 0.872 3 V CB 1.091 32.929 31.823 0.025 0.000 1.077 3 V HN 0.397 nan 8.190 nan 0.000 0.480 4 C N 3.396 122.702 119.300 0.009 0.000 2.409 4 C HA -0.100 4.360 4.460 -0.000 0.000 0.288 4 C C 2.289 177.284 174.990 0.007 0.000 1.395 4 C CA 1.710 60.729 59.018 0.001 0.000 1.792 4 C CB -1.312 26.425 27.740 -0.005 0.000 1.847 4 C HN 1.247 nan 8.230 nan 0.000 0.534 5 Q N -1.841 117.968 119.800 0.015 0.000 2.234 5 Q HA -0.324 4.016 4.340 -0.000 0.000 0.178 5 Q C 1.442 177.448 176.000 0.010 0.000 2.907 5 Q CA 2.729 58.546 55.803 0.023 0.000 0.208 5 Q CB -1.670 27.088 28.738 0.034 0.000 0.209 5 Q HN 0.596 nan 8.270 nan 0.000 0.389 6 V N -0.296 119.611 119.914 -0.011 0.000 2.591 6 V HA 0.019 4.139 4.120 -0.000 0.000 0.249 6 V C 1.443 177.524 176.094 -0.021 0.000 1.053 6 V CA 2.825 65.105 62.300 -0.032 0.000 1.068 6 V CB 0.039 31.823 31.823 -0.065 0.000 0.689 6 V HN 0.780 nan 8.190 nan 0.000 0.462 7 T N -4.572 109.974 114.554 -0.014 0.000 3.087 7 T HA 0.335 4.685 4.350 -0.000 0.000 0.283 7 T C 1.495 176.193 174.700 -0.004 0.000 0.956 7 T CA 0.772 62.866 62.100 -0.011 0.000 0.894 7 T CB 0.286 69.146 68.868 -0.014 0.000 1.160 7 T HN 1.426 nan 8.240 nan 0.000 0.532 8 G N 2.470 111.270 108.800 0.000 0.000 2.233 8 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.270 8 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.270 8 G C 0.047 174.950 174.900 0.005 0.000 1.011 8 G CA 0.535 45.638 45.100 0.005 0.000 0.762 8 G HN 0.723 nan 8.290 nan 0.000 0.511 9 K N -0.262 120.139 120.400 0.002 0.000 2.518 9 K HA 0.346 4.666 4.320 -0.000 0.000 0.276 9 K C 1.036 177.643 176.600 0.012 0.000 0.974 9 K CA 0.534 56.824 56.287 0.005 0.000 0.986 9 K CB 0.353 32.854 32.500 0.001 0.000 0.901 9 K HN 0.452 nan 8.250 nan 0.000 0.497 10 R N 1.433 121.944 120.500 0.019 0.000 2.869 10 R HA 0.314 4.654 4.340 -0.000 0.000 0.263 10 R C -2.593 173.731 176.300 0.039 0.000 1.066 10 R CA -1.965 54.150 56.100 0.026 0.000 0.960 10 R CB 1.214 31.528 30.300 0.023 0.000 1.221 10 R HN 0.436 nan 8.270 nan 0.000 0.474 11 P HA 0.012 nan 4.420 nan 0.000 0.266 11 P C -0.205 177.130 177.300 0.059 0.000 1.419 11 P CA 0.050 63.181 63.100 0.052 0.000 1.112 11 P CB 0.109 31.831 31.700 0.036 0.000 1.438 12 V N 1.934 121.903 119.914 0.091 0.000 2.509 12 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 12 V C 0.420 176.595 176.094 0.135 0.000 1.047 12 V CA -0.510 61.853 62.300 0.105 0.000 0.952 12 V CB 1.052 32.943 31.823 0.114 0.000 0.988 12 V HN 0.517 nan 8.190 nan 0.000 0.469 13 T N 2.794 117.403 114.554 0.092 0.000 2.771 13 T HA 0.785 5.135 4.350 -0.000 0.000 0.291 13 T C 0.389 175.146 174.700 0.094 0.000 0.954 13 T CA 0.221 62.353 62.100 0.054 0.000 1.045 13 T CB 0.883 69.761 68.868 0.016 0.000 0.917 13 T HN 1.392 nan 8.240 nan 0.000 0.484 14 G N 2.435 111.258 108.800 0.037 0.000 3.257 14 G HA2 0.566 4.526 3.960 -0.000 0.000 0.205 14 G HA3 0.566 4.526 3.960 -0.000 0.000 0.205 14 G C -0.940 173.933 174.900 -0.045 0.000 1.234 14 G CA -0.947 44.219 45.100 0.110 0.000 0.918 14 G HN 0.732 nan 8.290 nan 0.000 0.602 15 N N 0.153 118.845 118.700 -0.013 0.000 2.272 15 N HA 0.256 4.996 4.740 -0.000 0.000 0.305 15 N C 0.299 175.752 175.510 -0.096 0.000 1.103 15 N CA -0.732 52.287 53.050 -0.052 0.000 0.791 15 N CB 2.396 40.886 38.487 0.005 0.000 1.356 15 N HN 0.338 nan 8.380 nan 0.000 0.486 16 N N 1.359 119.997 118.700 -0.104 0.000 2.085 16 N HA 0.018 4.758 4.740 -0.000 0.000 0.191 16 N C -0.390 175.084 175.510 -0.060 0.000 1.058 16 N CA 1.091 54.081 53.050 -0.099 0.000 0.849 16 N CB 0.058 38.491 38.487 -0.091 0.000 1.038 16 N HN 0.456 nan 8.380 nan 0.000 0.434 17 R N 0.864 121.330 120.500 -0.056 0.000 2.318 17 R HA -0.079 4.261 4.340 -0.000 0.000 0.352 17 R C -0.087 176.146 176.300 -0.112 0.000 1.046 17 R CA 0.085 56.150 56.100 -0.058 0.000 0.745 17 R CB -2.152 28.128 30.300 -0.035 0.000 2.292 17 R HN 0.507 nan 8.270 nan 0.000 0.475 18 S N 1.074 116.712 115.700 -0.104 0.000 2.641 18 S HA 0.261 4.731 4.470 -0.000 0.000 0.251 18 S C 0.751 175.218 174.600 -0.222 0.000 1.332 18 S CA -0.263 57.840 58.200 -0.162 0.000 0.968 18 S CB 0.615 63.800 63.200 -0.026 0.000 0.987 18 S HN 0.562 nan 8.310 nan 0.000 0.587 19 H N -0.595 118.478 119.070 0.006 0.000 2.581 19 H HA 0.577 5.133 4.556 -0.000 0.000 0.369 19 H C 1.579 176.909 175.328 0.005 0.000 1.351 19 H CA 0.150 56.202 56.048 0.006 0.000 1.434 19 H CB -0.277 29.488 29.762 0.005 0.000 1.558 19 H HN 0.985 nan 8.280 nan 0.000 0.608 20 A N -0.460 122.442 122.820 0.137 0.000 2.066 20 A HA -0.303 4.017 4.320 -0.000 0.000 0.231 20 A C 0.955 178.565 177.584 0.042 0.000 0.465 20 A CA 1.587 53.667 52.037 0.071 0.000 1.110 20 A CB -1.900 17.138 19.000 0.064 0.000 1.434 20 A HN 0.802 nan 8.150 nan 0.000 0.706 21 L N -2.312 118.929 121.223 0.030 0.000 3.442 21 L HA -0.105 4.235 4.340 -0.000 0.000 0.452 21 L C -0.570 176.301 176.870 0.002 0.000 1.241 21 L CA 0.117 54.961 54.840 0.007 0.000 0.852 21 L CB -1.689 40.376 42.059 0.011 0.000 1.951 21 L HN 0.719 nan 8.230 nan 0.000 0.622 22 N N 1.800 120.500 118.700 0.000 0.000 2.401 22 N HA 0.508 5.248 4.740 -0.000 0.000 0.255 22 N C 0.452 175.955 175.510 -0.013 0.000 1.110 22 N CA 0.399 53.448 53.050 -0.003 0.000 0.949 22 N CB 1.562 40.050 38.487 0.002 0.000 1.110 22 N HN 0.391 nan 8.380 nan 0.000 0.490 23 A N 2.391 125.205 122.820 -0.010 0.000 2.396 23 A HA 0.407 4.727 4.320 -0.000 0.000 0.279 23 A C 0.414 177.986 177.584 -0.019 0.000 1.165 23 A CA -0.348 51.681 52.037 -0.015 0.000 0.824 23 A CB -0.211 18.785 19.000 -0.007 0.000 1.100 23 A HN 0.616 nan 8.150 nan 0.000 0.516 24 T N 1.083 115.618 114.554 -0.031 0.000 3.089 24 T HA 0.371 4.721 4.350 -0.000 0.000 0.340 24 T C -0.623 174.044 174.700 -0.055 0.000 1.008 24 T CA -1.098 60.981 62.100 -0.036 0.000 1.096 24 T CB 0.437 69.284 68.868 -0.034 0.000 1.024 24 T HN 0.535 nan 8.240 nan 0.000 0.477 25 K N 2.658 123.027 120.400 -0.051 0.000 2.490 25 K HA -0.179 4.141 4.320 -0.000 0.000 0.264 25 K C 1.246 177.776 176.600 -0.116 0.000 1.027 25 K CA 0.555 56.798 56.287 -0.072 0.000 1.139 25 K CB 0.545 33.014 32.500 -0.051 0.000 0.792 25 K HN 0.984 nan 8.250 nan 0.000 0.479 26 R N 2.401 122.783 120.500 -0.197 0.000 2.167 26 R HA 0.054 4.394 4.340 -0.000 0.000 0.201 26 R C -0.014 176.098 176.300 -0.314 0.000 1.024 26 R CA 0.313 56.245 56.100 -0.280 0.000 1.053 26 R CB 0.287 30.343 30.300 -0.406 0.000 0.987 26 R HN 0.629 nan 8.270 nan 0.000 0.493 27 R N 0.623 120.914 120.500 -0.348 0.000 1.827 27 R HA -0.150 4.190 4.340 -0.000 0.000 0.385 27 R C -1.556 174.578 176.300 -0.278 0.000 1.215 27 R CA 0.093 56.058 56.100 -0.225 0.000 0.985 27 R CB -1.334 28.904 30.300 -0.102 0.000 2.989 27 R HN 0.245 nan 8.270 nan 0.000 0.489 28 F N 5.180 125.130 119.950 0.001 0.000 2.373 28 F HA 0.635 5.162 4.527 -0.000 0.000 0.302 28 F C 1.023 176.826 175.800 0.005 0.000 1.247 28 F CA 0.383 58.385 58.000 0.003 0.000 1.169 28 F CB 0.360 39.361 39.000 0.001 0.000 1.309 28 F HN 0.524 nan 8.300 nan 0.000 0.537 29 L N -1.900 119.452 121.223 0.214 0.000 3.133 29 L HA 0.628 4.968 4.340 -0.000 0.000 0.280 29 L C -3.225 173.700 176.870 0.092 0.000 1.009 29 L CA -1.630 53.280 54.840 0.117 0.000 0.982 29 L CB -0.020 42.084 42.059 0.075 0.000 1.530 29 L HN 0.308 nan 8.230 nan 0.000 0.394 30 P HA 0.456 nan 4.420 nan 0.000 0.287 30 P C -1.725 175.603 177.300 0.046 0.000 1.290 30 P CA -0.526 62.600 63.100 0.044 0.000 0.889 30 P CB 1.306 33.020 31.700 0.023 0.000 1.190 31 N N 1.765 120.490 118.700 0.042 0.000 2.558 31 N HA 0.273 5.013 4.740 -0.000 0.000 0.233 31 N C -0.593 174.874 175.510 -0.071 0.000 1.038 31 N CA -0.787 52.308 53.050 0.075 0.000 0.934 31 N CB 0.363 38.955 38.487 0.175 0.000 1.175 31 N HN 0.131 nan 8.380 nan 0.000 0.512 32 L N 4.262 125.467 121.223 -0.031 0.000 2.276 32 L HA 0.277 4.617 4.340 -0.000 0.000 0.286 32 L C -0.063 176.782 176.870 -0.042 0.000 1.024 32 L CA -0.531 54.239 54.840 -0.115 0.000 0.826 32 L CB -0.075 41.971 42.059 -0.022 0.000 1.211 32 L HN 0.747 nan 8.230 nan 0.000 0.422 33 H N 0.210 119.309 119.070 0.049 0.000 2.808 33 H HA 0.278 4.834 4.556 -0.000 0.000 0.268 33 H C -0.279 175.090 175.328 0.068 0.000 1.306 33 H CA -0.681 55.396 56.048 0.047 0.000 1.565 33 H CB 0.687 30.469 29.762 0.034 0.000 1.632 33 H HN 0.433 nan 8.280 nan 0.000 0.525 34 S N 2.362 118.133 115.700 0.118 0.000 4.620 34 S HA -0.260 4.210 4.470 -0.000 0.000 0.552 34 S C 0.005 174.684 174.600 0.132 0.000 0.994 34 S CA 1.007 59.275 58.200 0.113 0.000 0.991 34 S CB -0.835 62.412 63.200 0.078 0.000 1.522 34 S HN 0.771 nan 8.310 nan 0.000 0.402 35 H N 3.075 122.152 119.070 0.012 0.000 2.727 35 H HA 0.412 4.968 4.556 -0.000 0.000 0.330 35 H C 0.168 175.376 175.328 -0.199 0.000 0.986 35 H CA -0.747 55.215 56.048 -0.144 0.000 1.251 35 H CB 0.590 30.190 29.762 -0.271 0.000 1.493 35 H HN 0.545 nan 8.280 nan 0.000 0.515 36 R N 3.486 123.680 120.500 -0.509 0.000 2.679 36 R HA 0.157 4.497 4.340 -0.000 0.000 0.268 36 R C -0.870 175.193 176.300 -0.396 0.000 1.044 36 R CA 0.458 56.372 56.100 -0.310 0.000 1.105 36 R CB 0.475 30.531 30.300 -0.407 0.000 0.989 36 R HN 0.378 nan 8.270 nan 0.000 0.447 37 F N 0.863 120.899 119.950 0.144 0.000 2.556 37 F HA 0.265 4.792 4.527 -0.000 0.000 0.314 37 F C -0.121 176.024 175.800 0.576 0.000 1.106 37 F CA -0.664 57.508 58.000 0.287 0.000 0.911 37 F CB 1.275 40.378 39.000 0.172 0.000 1.190 37 F HN 0.449 nan 8.300 nan 0.000 0.448 38 W N 3.938 125.559 121.300 0.536 0.000 2.303 38 W HA 0.482 5.142 4.660 -0.000 0.000 0.334 38 W C -0.025 176.601 176.519 0.178 0.000 1.197 38 W CA -0.548 56.993 57.345 0.327 0.000 1.262 38 W CB 1.698 31.326 29.460 0.279 0.000 1.153 38 W HN 0.443 nan 8.180 nan 0.000 0.596 39 V N -0.188 119.279 119.914 -0.745 0.000 3.426 39 V HA 0.154 4.274 4.120 -0.000 0.000 0.271 39 V C 1.004 176.645 176.094 -0.755 0.000 1.530 39 V CA 0.439 62.399 62.300 -0.566 0.000 1.021 39 V CB 0.675 32.275 31.823 -0.372 0.000 0.824 39 V HN 0.781 nan 8.190 nan 0.000 0.432 40 E N 1.202 120.538 120.200 -1.440 0.000 4.072 40 E HA -0.376 3.974 4.350 -0.000 0.000 0.199 40 E C 1.770 178.091 176.600 -0.465 0.000 1.247 40 E CA 2.792 58.716 56.400 -0.793 0.000 2.229 40 E CB -1.852 27.656 29.700 -0.320 0.000 1.859 40 E HN 0.662 nan 8.360 nan 0.000 0.321 41 S N 0.788 116.304 115.700 -0.308 0.000 2.422 41 S HA -0.291 4.179 4.470 -0.000 0.000 0.248 41 S C 1.881 176.366 174.600 -0.191 0.000 1.069 41 S CA 2.349 60.435 58.200 -0.191 0.000 1.214 41 S CB -0.461 62.652 63.200 -0.145 0.000 1.122 41 S HN 0.473 nan 8.310 nan 0.000 0.432 42 E N 0.634 120.702 120.200 -0.220 0.000 2.347 42 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 42 E C 0.123 176.593 176.600 -0.216 0.000 1.008 42 E CA 0.399 56.702 56.400 -0.163 0.000 0.852 42 E CB 0.079 29.716 29.700 -0.104 0.000 0.783 42 E HN 0.200 nan 8.360 nan 0.000 0.505 43 K N -0.119 120.035 120.400 -0.409 0.000 3.181 43 K HA -0.202 4.118 4.320 -0.000 0.000 0.269 43 K C -1.058 175.358 176.600 -0.307 0.000 1.097 43 K CA 1.173 57.208 56.287 -0.421 0.000 0.783 43 K CB -1.356 31.064 32.500 -0.134 0.000 1.267 43 K HN 0.468 nan 8.250 nan 0.000 0.484 44 R N -1.759 118.435 120.500 -0.510 0.000 2.835 44 R HA 0.488 4.828 4.340 -0.000 0.000 0.271 44 R C -1.223 175.050 176.300 -0.045 0.000 1.013 44 R CA -1.045 55.005 56.100 -0.083 0.000 0.876 44 R CB 0.523 30.830 30.300 0.012 0.000 1.348 44 R HN -0.046 nan 8.270 nan 0.000 0.453 45 F N 1.847 121.994 119.950 0.328 0.000 2.385 45 F HA 0.384 4.911 4.527 -0.000 0.000 0.360 45 F C 0.211 176.116 175.800 0.174 0.000 1.122 45 F CA -0.946 57.228 58.000 0.289 0.000 1.090 45 F CB 2.208 41.348 39.000 0.232 0.000 1.150 45 F HN 0.312 nan 8.300 nan 0.000 0.472 46 V N 0.904 121.033 119.914 0.357 0.000 2.398 46 V HA 0.577 4.697 4.120 -0.000 0.000 0.286 46 V C -0.101 176.172 176.094 0.299 0.000 1.026 46 V CA -0.543 61.899 62.300 0.237 0.000 0.868 46 V CB 1.111 32.971 31.823 0.062 0.000 0.982 46 V HN 0.734 nan 8.190 nan 0.000 0.443 47 T N 5.927 120.621 114.554 0.232 0.000 2.795 47 T HA 0.731 5.081 4.350 -0.000 0.000 0.282 47 T C -0.802 174.028 174.700 0.216 0.000 0.980 47 T CA -0.492 61.743 62.100 0.225 0.000 1.012 47 T CB 0.705 69.641 68.868 0.113 0.000 0.936 47 T HN 0.722 nan 8.240 nan 0.000 0.457 48 L N 4.774 126.171 121.223 0.289 0.000 2.476 48 L HA 0.490 4.830 4.340 -0.000 0.000 0.269 48 L C 0.362 177.343 176.870 0.186 0.000 0.965 48 L CA -1.077 53.881 54.840 0.197 0.000 0.845 48 L CB 2.098 44.218 42.059 0.102 0.000 1.259 48 L HN 0.665 nan 8.230 nan 0.000 0.403 49 R N 2.735 123.301 120.500 0.111 0.000 2.488 49 R HA 0.191 4.531 4.340 -0.000 0.000 0.317 49 R C -0.007 176.319 176.300 0.044 0.000 0.941 49 R CA 0.072 56.212 56.100 0.068 0.000 1.076 49 R CB 0.106 30.435 30.300 0.048 0.000 0.917 49 R HN 0.511 nan 8.270 nan 0.000 0.407 50 V N -0.679 119.240 119.914 0.008 0.000 4.306 50 V HA 0.734 4.854 4.120 -0.000 0.000 0.303 50 V C -0.283 175.748 176.094 -0.105 0.000 1.454 50 V CA -0.546 61.746 62.300 -0.013 0.000 0.910 50 V CB 1.711 33.573 31.823 0.066 0.000 1.241 50 V HN 0.805 nan 8.190 nan 0.000 0.466 51 S N -0.990 114.653 115.700 -0.094 0.000 2.567 51 S HA 0.821 5.290 4.470 -0.000 0.000 0.270 51 S C -0.372 174.190 174.600 -0.063 0.000 1.152 51 S CA -0.258 57.875 58.200 -0.111 0.000 0.835 51 S CB 0.897 64.063 63.200 -0.056 0.000 1.115 51 S HN 2.364 nan 8.310 nan 0.000 0.459 52 A N 2.190 124.988 122.820 -0.037 0.000 2.520 52 A HA 0.507 4.827 4.320 -0.000 0.000 0.235 52 A C 1.348 178.927 177.584 -0.009 0.000 1.065 52 A CA 0.865 52.899 52.037 -0.005 0.000 0.764 52 A CB -0.281 18.730 19.000 0.019 0.000 1.002 52 A HN 1.612 nan 8.150 nan 0.000 0.502 53 K N 0.398 120.795 120.400 -0.005 0.000 6.796 53 K HA -0.257 4.063 4.320 -0.000 0.000 0.469 53 K C 1.428 178.022 176.600 -0.009 0.000 0.368 53 K CA 2.604 58.887 56.287 -0.007 0.000 1.945 53 K CB -1.951 30.543 32.500 -0.009 0.000 0.693 53 K HN 1.427 nan 8.250 nan 0.000 0.773 54 G N 0.683 109.474 108.800 -0.014 0.000 2.499 54 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.221 54 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.221 54 G C 1.601 176.501 174.900 0.001 0.000 1.109 54 G CA 1.368 46.459 45.100 -0.014 0.000 0.749 54 G HN 0.468 nan 8.290 nan 0.000 0.568 55 M N -1.402 118.207 119.600 0.014 0.000 2.615 55 M HA 0.233 4.713 4.480 -0.000 0.000 0.262 55 M C 2.441 178.759 176.300 0.030 0.000 1.198 55 M CA 0.040 55.372 55.300 0.053 0.000 1.165 55 M CB 0.151 32.772 32.600 0.035 0.000 1.310 55 M HN 0.111 nan 8.290 nan 0.000 0.494 56 R N 0.389 120.895 120.500 0.010 0.000 2.105 56 R HA -0.157 4.183 4.340 -0.000 0.000 0.239 56 R C 2.009 178.310 176.300 0.002 0.000 1.135 56 R CA 1.499 57.603 56.100 0.006 0.000 0.967 56 R CB -0.285 30.015 30.300 0.001 0.000 0.861 56 R HN 0.221 nan 8.270 nan 0.000 0.442 57 V N 0.947 120.858 119.914 -0.006 0.000 2.307 57 V HA -0.146 3.974 4.120 -0.000 0.000 0.245 57 V C 1.877 177.958 176.094 -0.021 0.000 1.045 57 V CA 1.655 63.946 62.300 -0.015 0.000 1.024 57 V CB -0.119 31.691 31.823 -0.022 0.000 0.651 57 V HN 0.330 nan 8.190 nan 0.000 0.449 58 I N 0.735 121.287 120.570 -0.029 0.000 3.492 58 I HA -0.092 4.078 4.170 -0.000 0.000 0.305 58 I C 1.150 177.267 176.117 0.001 0.000 1.256 58 I CA 0.666 61.936 61.300 -0.050 0.000 1.244 58 I CB -0.412 37.521 38.000 -0.112 0.000 1.001 58 I HN 0.379 nan 8.210 nan 0.000 0.536 59 D N -0.063 120.344 120.400 0.012 0.000 2.470 59 D HA 0.018 4.658 4.640 -0.000 0.000 0.238 59 D C 1.883 178.192 176.300 0.014 0.000 1.054 59 D CA 0.511 54.526 54.000 0.027 0.000 0.896 59 D CB 0.472 41.288 40.800 0.028 0.000 1.118 59 D HN 0.188 nan 8.370 nan 0.000 0.497 60 K N 0.966 121.368 120.400 0.002 0.000 2.107 60 K HA 0.103 4.423 4.320 -0.000 0.000 0.211 60 K C 1.753 178.349 176.600 -0.008 0.000 1.024 60 K CA 0.133 56.419 56.287 -0.001 0.000 0.953 60 K CB 0.366 32.863 32.500 -0.004 0.000 0.831 60 K HN -0.228 nan 8.250 nan 0.000 0.454 61 K N 0.103 120.493 120.400 -0.016 0.000 2.228 61 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 61 K C 0.329 176.912 176.600 -0.028 0.000 1.045 61 K CA 1.052 57.326 56.287 -0.023 0.000 0.931 61 K CB -0.287 32.195 32.500 -0.030 0.000 0.727 61 K HN 0.562 nan 8.250 nan 0.000 0.458 62 G N 0.384 109.166 108.800 -0.030 0.000 2.907 62 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.686 62 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.686 62 G C 0.448 175.309 174.900 -0.064 0.000 1.115 62 G CA -0.422 44.660 45.100 -0.031 0.000 0.760 62 G HN 0.028 nan 8.290 nan 0.000 0.620 63 I N 0.684 121.215 120.570 -0.065 0.000 2.345 63 I HA -0.294 3.876 4.170 -0.000 0.000 0.228 63 I C 2.135 178.160 176.117 -0.152 0.000 0.960 63 I CA 2.482 63.707 61.300 -0.126 0.000 1.262 63 I CB -0.984 36.974 38.000 -0.069 0.000 0.969 63 I HN 0.619 nan 8.210 nan 0.000 0.385 64 D N 0.403 120.739 120.400 -0.107 0.000 2.104 64 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 64 D C 2.198 178.455 176.300 -0.071 0.000 0.994 64 D CA 2.493 56.438 54.000 -0.092 0.000 0.830 64 D CB -0.301 40.459 40.800 -0.067 0.000 0.959 64 D HN 0.536 nan 8.370 nan 0.000 0.452 65 T N 1.067 115.586 114.554 -0.059 0.000 2.653 65 T HA -0.147 4.203 4.350 -0.000 0.000 0.268 65 T C 2.227 176.896 174.700 -0.051 0.000 1.035 65 T CA 1.038 63.111 62.100 -0.044 0.000 1.154 65 T CB -0.469 68.376 68.868 -0.038 0.000 0.862 65 T HN 0.003 nan 8.240 nan 0.000 0.441 66 V N 0.975 120.838 119.914 -0.083 0.000 2.759 66 V HA -0.019 4.101 4.120 -0.000 0.000 0.256 66 V C 2.140 178.176 176.094 -0.096 0.000 1.080 66 V CA 1.184 63.425 62.300 -0.098 0.000 1.101 66 V CB -0.642 31.091 31.823 -0.151 0.000 0.698 66 V HN 0.412 nan 8.190 nan 0.000 0.477 67 L N -0.187 120.970 121.223 -0.109 0.000 2.591 67 L HA 0.174 4.514 4.340 -0.000 0.000 0.228 67 L C 2.416 179.341 176.870 0.090 0.000 1.133 67 L CA 0.731 55.548 54.840 -0.040 0.000 0.880 67 L CB -0.561 41.403 42.059 -0.159 0.000 1.033 67 L HN 0.264 nan 8.230 nan 0.000 0.450 68 A N 0.206 123.039 122.820 0.022 0.000 1.835 68 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 68 A C 1.278 178.884 177.584 0.037 0.000 1.199 68 A CA 1.001 53.053 52.037 0.025 0.000 0.615 68 A CB -0.375 18.625 19.000 -0.000 0.000 0.838 68 A HN 0.361 nan 8.150 nan 0.000 0.444 69 E N -1.669 118.547 120.200 0.026 0.000 2.718 69 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 69 E C 0.802 177.449 176.600 0.079 0.000 1.434 69 E CA 0.465 56.884 56.400 0.032 0.000 1.106 69 E CB 0.096 29.805 29.700 0.015 0.000 1.029 69 E HN 0.370 nan 8.360 nan 0.000 0.631 70 L N -2.243 119.023 121.223 0.072 0.000 2.848 70 L HA -0.427 3.913 4.340 -0.000 0.000 0.400 70 L C 1.905 178.792 176.870 0.028 0.000 2.308 70 L CA 2.010 56.920 54.840 0.117 0.000 2.916 70 L CB -0.974 41.287 42.059 0.336 0.000 1.824 70 L HN 0.493 nan 8.230 nan 0.000 0.807 71 R N 0.424 120.926 120.500 0.004 0.000 2.200 71 R HA 0.183 4.523 4.340 -0.000 0.000 0.208 71 R C 1.860 178.131 176.300 -0.047 0.000 1.033 71 R CA 0.957 56.995 56.100 -0.103 0.000 1.000 71 R CB -0.007 30.221 30.300 -0.120 0.000 0.906 71 R HN 0.509 nan 8.270 nan 0.000 0.462 72 A N 0.122 122.936 122.820 -0.010 0.000 2.255 72 A HA -0.020 4.300 4.320 -0.000 0.000 0.206 72 A C 1.315 178.892 177.584 -0.012 0.000 1.193 72 A CA 0.752 52.783 52.037 -0.009 0.000 0.794 72 A CB -0.008 18.993 19.000 0.001 0.000 0.794 72 A HN 0.236 nan 8.150 nan 0.000 0.481 73 R N -2.624 117.865 120.500 -0.017 0.000 2.591 73 R HA 0.292 4.632 4.340 -0.000 0.000 0.288 73 R C 0.673 176.955 176.300 -0.031 0.000 0.947 73 R CA 0.639 56.729 56.100 -0.016 0.000 1.085 73 R CB 0.520 30.819 30.300 -0.003 0.000 1.618 73 R HN 0.695 nan 8.270 nan 0.000 0.524 74 G N 1.995 110.761 108.800 -0.057 0.000 2.546 74 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.285 74 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.285 74 G C -0.628 174.226 174.900 -0.076 0.000 1.105 74 G CA -0.192 44.857 45.100 -0.084 0.000 1.189 74 G HN 0.319 nan 8.290 nan 0.000 0.534 75 E N 1.233 121.375 120.200 -0.096 0.000 3.588 75 E HA 0.330 4.680 4.350 -0.000 0.000 0.213 75 E C 0.896 177.460 176.600 -0.060 0.000 1.168 75 E CA -0.231 56.147 56.400 -0.037 0.000 1.254 75 E CB 0.457 30.179 29.700 0.037 0.000 1.302 75 E HN 0.991 nan 8.360 nan 0.000 0.429 76 K N 0.756 121.083 120.400 -0.121 0.000 2.104 76 K HA -0.386 3.934 4.320 -0.000 0.000 0.393 76 K C -0.011 176.462 176.600 -0.211 0.000 1.666 76 K CA 0.985 57.208 56.287 -0.107 0.000 0.850 76 K CB -1.361 31.147 32.500 0.014 0.000 1.151 76 K HN 0.319 nan 8.250 nan 0.000 0.823 77 Y N 0.000 120.310 120.300 0.016 0.000 0.000 77 Y HA 0.000 4.550 4.550 -0.000 0.000 0.000 77 Y CA 0.000 58.112 58.100 0.020 0.000 0.000 77 Y CB 0.000 38.471 38.460 0.019 0.000 0.000 77 Y HN 0.000 nan 8.280 nan 0.000 0.000