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 3f1e_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 0.000 176.289 176.300 -0.019 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 1.810 121.710 119.914 -0.023 0.000 2.811 2 V HA 0.546 4.666 4.120 0.000 0.000 0.302 2 V C -0.284 175.775 176.094 -0.058 0.000 1.063 2 V CA 0.437 62.704 62.300 -0.054 0.000 1.088 2 V CB 0.765 32.553 31.823 -0.059 0.000 0.982 2 V HN 0.851 nan 8.190 nan 0.000 0.485 3 K N 5.266 125.611 120.400 -0.092 0.000 2.522 3 K HA 0.612 4.933 4.320 0.000 0.000 0.275 3 K C -1.624 174.910 176.600 -0.111 0.000 1.006 3 K CA -0.838 55.404 56.287 -0.074 0.000 0.890 3 K CB 2.316 34.786 32.500 -0.050 0.000 1.475 3 K HN 0.607 nan 8.250 nan 0.000 0.441 4 I N 2.242 122.766 120.570 -0.075 0.000 2.418 4 I HA 0.510 4.680 4.170 0.000 0.000 0.287 4 I C -0.203 175.880 176.117 -0.056 0.000 1.008 4 I CA -0.779 60.472 61.300 -0.082 0.000 1.104 4 I CB 1.558 39.528 38.000 -0.049 0.000 1.264 4 I HN 0.607 nan 8.210 nan 0.000 0.438 5 R N 4.305 124.769 120.500 -0.059 0.000 2.829 5 R HA 0.599 4.939 4.340 0.000 0.000 0.267 5 R C -2.170 174.114 176.300 -0.027 0.000 1.051 5 R CA -0.978 55.094 56.100 -0.048 0.000 0.927 5 R CB 1.189 31.464 30.300 -0.041 0.000 1.292 5 R HN 0.300 nan 8.270 nan 0.000 0.445 6 L N 1.309 122.519 121.223 -0.023 0.000 2.292 6 L HA 0.593 4.933 4.340 0.000 0.000 0.284 6 L C -0.208 176.759 176.870 0.161 0.000 1.065 6 L CA -0.031 54.848 54.840 0.065 0.000 0.806 6 L CB 1.367 43.358 42.059 -0.114 0.000 1.175 6 L HN 0.803 nan 8.230 nan 0.000 0.431 7 A N 4.625 127.567 122.820 0.203 0.000 2.303 7 A HA 0.648 4.968 4.320 0.000 0.000 0.320 7 A C -0.000 177.545 177.584 -0.065 0.000 1.192 7 A CA -0.734 51.335 52.037 0.053 0.000 0.821 7 A CB 0.531 19.542 19.000 0.018 0.000 1.188 7 A HN 0.708 nan 8.150 nan 0.000 0.492 8 R N 1.769 122.120 120.500 -0.249 0.000 2.594 8 R HA 0.551 4.891 4.340 0.000 0.000 0.272 8 R C -1.147 174.684 176.300 -0.782 0.000 1.074 8 R CA 0.415 56.250 56.100 -0.442 0.000 1.105 8 R CB 0.259 30.351 30.300 -0.347 0.000 1.008 8 R HN 0.611 nan 8.270 nan 0.000 0.472 9 F N 0.735 120.627 119.950 -0.096 0.000 3.610 9 F HA 0.524 5.051 4.527 0.000 0.000 0.325 9 F C 0.815 176.579 175.800 -0.060 0.000 1.280 9 F CA 0.113 58.088 58.000 -0.041 0.000 0.963 9 F CB -0.009 38.992 39.000 0.002 0.000 1.642 9 F HN 0.821 nan 8.300 nan 0.000 0.513 10 G N 0.690 109.599 108.800 0.181 0.000 2.907 10 G HA2 -0.115 3.846 3.960 0.000 0.000 0.242 10 G HA3 -0.115 3.846 3.960 0.000 0.000 0.242 10 G C -0.366 174.550 174.900 0.026 0.000 1.448 10 G CA -0.348 44.773 45.100 0.036 0.000 0.911 10 G HN 0.630 nan 8.290 nan 0.000 0.553 11 S N -0.255 115.452 115.700 0.012 0.000 2.634 11 S HA 0.412 4.882 4.470 0.000 0.000 0.261 11 S C 0.924 175.524 174.600 -0.000 0.000 1.271 11 S CA 0.061 58.265 58.200 0.008 0.000 0.985 11 S CB 1.029 64.237 63.200 0.013 0.000 0.968 11 S HN 0.846 nan 8.310 nan 0.000 0.568 12 K N 0.456 120.842 120.400 -0.024 0.000 2.436 12 K HA -0.062 4.259 4.320 0.000 0.000 0.275 12 K C -0.026 176.570 176.600 -0.007 0.000 0.999 12 K CA 0.173 56.406 56.287 -0.091 0.000 0.980 12 K CB 0.008 32.433 32.500 -0.125 0.000 0.919 12 K HN 0.744 nan 8.250 nan 0.000 0.484 13 H N 0.079 119.152 119.070 0.007 0.000 3.888 13 H HA -0.225 4.332 4.556 0.000 0.000 0.200 13 H C -0.457 174.882 175.328 0.018 0.000 0.974 13 H CA 1.560 57.614 56.048 0.010 0.000 1.220 13 H CB -1.082 28.685 29.762 0.008 0.000 1.120 13 H HN 0.700 nan 8.280 nan 0.000 0.335 14 N N 1.374 120.150 118.700 0.126 0.000 2.990 14 N HA 0.222 4.962 4.740 0.000 0.000 0.288 14 N C -2.887 172.721 175.510 0.164 0.000 1.624 14 N CA -1.734 51.396 53.050 0.133 0.000 0.961 14 N CB 0.755 39.318 38.487 0.127 0.000 1.259 14 N HN 0.055 nan 8.380 nan 0.000 0.489 15 P HA 0.219 nan 4.420 nan 0.000 0.275 15 P C -1.094 176.181 177.300 -0.041 0.000 1.227 15 P CA 0.180 63.258 63.100 -0.037 0.000 0.781 15 P CB 0.630 32.259 31.700 -0.118 0.000 0.906 16 H N 0.890 119.850 119.070 -0.184 0.000 2.840 16 H HA 0.411 4.967 4.556 0.000 0.000 0.340 16 H C -0.702 174.594 175.328 -0.053 0.000 1.004 16 H CA -0.163 55.845 56.048 -0.066 0.000 1.288 16 H CB 0.555 30.321 29.762 0.006 0.000 1.607 16 H HN 0.344 nan 8.280 nan 0.000 0.522 17 Y N 1.262 121.724 120.300 0.270 0.000 2.458 17 Y HA 0.536 5.086 4.550 0.000 0.000 0.322 17 Y C 0.526 176.647 175.900 0.368 0.000 1.259 17 Y CA -0.636 57.647 58.100 0.304 0.000 1.302 17 Y CB 1.303 39.951 38.460 0.313 0.000 1.314 17 Y HN 0.312 nan 8.280 nan 0.000 0.509 18 R N 1.617 122.422 120.500 0.509 0.000 2.500 18 R HA 0.372 4.712 4.340 0.000 0.000 0.299 18 R C -1.827 174.581 176.300 0.179 0.000 1.038 18 R CA -0.788 55.527 56.100 0.358 0.000 0.903 18 R CB 0.728 31.277 30.300 0.416 0.000 1.177 18 R HN 0.571 nan 8.270 nan 0.000 0.455 19 I N 3.876 124.518 120.570 0.121 0.000 2.598 19 I HA 0.088 4.258 4.170 0.000 0.000 0.284 19 I C 0.145 176.217 176.117 -0.075 0.000 1.140 19 I CA 0.655 61.965 61.300 0.017 0.000 1.420 19 I CB 1.096 39.096 38.000 -0.001 0.000 1.387 19 I HN 0.259 nan 8.210 nan 0.000 0.553 20 V N 7.054 126.901 119.914 -0.112 0.000 3.242 20 V HA 0.602 4.722 4.120 0.000 0.000 0.298 20 V C -1.300 174.684 176.094 -0.183 0.000 1.352 20 V CA -0.787 61.390 62.300 -0.204 0.000 1.052 20 V CB 2.720 34.301 31.823 -0.402 0.000 1.101 20 V HN 0.456 nan 8.190 nan 0.000 0.446 21 V N 1.981 121.745 119.914 -0.251 0.000 2.427 21 V HA 1.014 5.134 4.120 0.000 0.000 0.286 21 V C -0.119 175.836 176.094 -0.232 0.000 1.034 21 V CA 0.486 62.571 62.300 -0.360 0.000 0.893 21 V CB 0.722 32.038 31.823 -0.845 0.000 0.982 21 V HN 1.339 nan 8.190 nan 0.000 0.452 22 T N -0.144 114.304 114.554 -0.176 0.000 2.762 22 T HA 0.405 4.756 4.350 0.000 0.000 0.301 22 T C -1.099 173.547 174.700 -0.091 0.000 1.299 22 T CA -0.620 61.425 62.100 -0.091 0.000 1.005 22 T CB 1.796 70.661 68.868 -0.005 0.000 1.377 22 T HN 0.786 nan 8.240 nan 0.000 0.504 23 D N 0.202 120.569 120.400 -0.053 0.000 2.348 23 D HA 0.436 5.076 4.640 0.000 0.000 0.253 23 D C 1.505 177.790 176.300 -0.025 0.000 1.161 23 D CA 0.109 54.086 54.000 -0.038 0.000 0.876 23 D CB 1.543 42.329 40.800 -0.023 0.000 1.160 23 D HN 0.796 nan 8.370 nan 0.000 0.459 24 A N 5.156 127.961 122.820 -0.025 0.000 2.148 24 A HA -0.219 4.101 4.320 0.000 0.000 0.222 24 A C 1.883 179.461 177.584 -0.011 0.000 1.161 24 A CA 1.262 53.288 52.037 -0.018 0.000 0.662 24 A CB -0.220 18.770 19.000 -0.017 0.000 0.799 24 A HN 0.689 nan 8.150 nan 0.000 0.466 25 R N -1.131 119.364 120.500 -0.009 0.000 2.297 25 R HA 0.103 4.443 4.340 0.000 0.000 0.197 25 R C 0.323 176.621 176.300 -0.003 0.000 0.943 25 R CA -0.300 55.797 56.100 -0.005 0.000 1.038 25 R CB 0.043 30.341 30.300 -0.004 0.000 0.957 25 R HN 0.253 nan 8.270 nan 0.000 0.484 26 R N 2.618 123.117 120.500 -0.002 0.000 2.784 26 R HA 0.033 4.373 4.340 0.000 0.000 0.266 26 R C 0.453 176.756 176.300 0.005 0.000 1.044 26 R CA 0.454 56.557 56.100 0.004 0.000 1.151 26 R CB 0.400 30.708 30.300 0.013 0.000 1.037 26 R HN 0.121 nan 8.270 nan 0.000 0.478 27 K N 1.850 122.253 120.400 0.006 0.000 2.234 27 K HA -0.035 4.285 4.320 0.000 0.000 0.251 27 K C 1.318 177.921 176.600 0.005 0.000 1.011 27 K CA -0.283 56.006 56.287 0.002 0.000 0.889 27 K CB 0.582 33.082 32.500 0.000 0.000 1.011 27 K HN 0.479 nan 8.250 nan 0.000 0.505 28 R N 0.856 121.353 120.500 -0.005 0.000 2.075 28 R HA -0.154 4.187 4.340 0.000 0.000 0.230 28 R C 0.197 176.486 176.300 -0.018 0.000 1.140 28 R CA 2.050 58.146 56.100 -0.008 0.000 0.928 28 R CB -0.053 30.239 30.300 -0.012 0.000 0.834 28 R HN 0.573 nan 8.270 nan 0.000 0.429 29 D N 0.426 120.796 120.400 -0.051 0.000 2.881 29 D HA 0.183 4.823 4.640 0.000 0.000 0.240 29 D C 0.057 176.366 176.300 0.015 0.000 1.249 29 D CA 0.205 54.151 54.000 -0.091 0.000 0.839 29 D CB 0.570 41.245 40.800 -0.208 0.000 1.042 29 D HN 0.411 nan 8.370 nan 0.000 0.475 30 G N -0.037 108.795 108.800 0.052 0.000 2.510 30 G HA2 0.126 4.086 3.960 0.000 0.000 0.280 30 G HA3 0.126 4.086 3.960 0.000 0.000 0.280 30 G C -0.100 174.850 174.900 0.083 0.000 1.386 30 G CA -0.741 44.392 45.100 0.055 0.000 1.047 30 G HN 0.127 nan 8.290 nan 0.000 0.527 31 K N 0.208 120.619 120.400 0.018 0.000 2.383 31 K HA 0.228 4.548 4.320 0.000 0.000 0.286 31 K C -0.772 175.821 176.600 -0.012 0.000 1.051 31 K CA -0.302 55.947 56.287 -0.063 0.000 0.974 31 K CB 0.095 32.553 32.500 -0.070 0.000 0.968 31 K HN 0.506 nan 8.250 nan 0.000 0.475 32 Y N 2.542 122.857 120.300 0.026 0.000 2.488 32 Y HA 0.343 4.893 4.550 0.000 0.000 0.325 32 Y C 0.767 176.653 175.900 -0.024 0.000 1.204 32 Y CA -1.320 56.777 58.100 -0.006 0.000 1.229 32 Y CB 0.570 39.039 38.460 0.016 0.000 1.274 32 Y HN 0.275 nan 8.280 nan 0.000 0.493 33 I N 0.124 120.787 120.570 0.154 0.000 3.030 33 I HA 0.123 4.293 4.170 0.000 0.000 0.270 33 I C 0.134 176.331 176.117 0.133 0.000 1.211 33 I CA 0.854 62.181 61.300 0.045 0.000 1.479 33 I CB -1.131 36.781 38.000 -0.145 0.000 1.105 33 I HN 0.913 nan 8.210 nan 0.000 0.447 34 E N 1.533 121.876 120.200 0.239 0.000 3.538 34 E HA 0.037 4.387 4.350 0.000 0.000 0.363 34 E C -0.805 175.867 176.600 0.120 0.000 1.052 34 E CA -0.436 56.116 56.400 0.253 0.000 0.848 34 E CB 1.072 30.933 29.700 0.269 0.000 1.255 34 E HN 0.133 nan 8.360 nan 0.000 0.483 35 K N 6.399 126.868 120.400 0.115 0.000 2.349 35 K HA 0.222 4.542 4.320 0.000 0.000 0.289 35 K C 0.697 177.288 176.600 -0.015 0.000 1.064 35 K CA -0.188 56.014 56.287 -0.142 0.000 0.947 35 K CB 0.180 32.605 32.500 -0.125 0.000 1.007 35 K HN 0.582 nan 8.250 nan 0.000 0.478 36 I N 0.753 121.301 120.570 -0.037 0.000 3.914 36 I HA 0.428 4.598 4.170 0.000 0.000 0.333 36 I C 0.280 176.362 176.117 -0.058 0.000 1.449 36 I CA -0.409 60.895 61.300 0.006 0.000 1.135 36 I CB 0.403 38.444 38.000 0.068 0.000 1.073 36 I HN 0.749 nan 8.210 nan 0.000 0.401 37 G N 1.082 109.827 108.800 -0.091 0.000 2.361 37 G HA2 0.248 4.208 3.960 0.000 0.000 0.305 37 G HA3 0.248 4.208 3.960 0.000 0.000 0.305 37 G C -1.656 173.191 174.900 -0.088 0.000 1.367 37 G CA -0.433 44.541 45.100 -0.211 0.000 0.951 37 G HN 0.338 nan 8.290 nan 0.000 0.615 38 Y N -1.854 118.490 120.300 0.075 0.000 2.662 38 Y HA 0.908 5.458 4.550 0.000 0.000 0.335 38 Y C -0.769 175.262 175.900 0.219 0.000 1.066 38 Y CA -2.929 55.256 58.100 0.143 0.000 1.116 38 Y CB 1.696 40.229 38.460 0.122 0.000 1.308 38 Y HN 1.335 nan 8.280 nan 0.000 0.502 39 Y N 0.885 121.444 120.300 0.432 0.000 2.274 39 Y HA 0.345 4.895 4.550 0.000 0.000 0.323 39 Y C -1.839 174.241 175.900 0.300 0.000 1.171 39 Y CA -1.281 57.011 58.100 0.321 0.000 1.163 39 Y CB 1.125 39.706 38.460 0.201 0.000 1.183 39 Y HN 0.818 nan 8.280 nan 0.000 0.424 40 D N 8.822 129.080 120.400 -0.237 0.000 2.336 40 D HA 0.256 4.896 4.640 0.000 0.000 0.249 40 D C -1.910 173.944 176.300 -0.743 0.000 1.213 40 D CA -2.380 51.349 54.000 -0.453 0.000 0.870 40 D CB 1.692 42.347 40.800 -0.240 0.000 1.076 40 D HN 0.402 nan 8.370 nan 0.000 0.483 41 P HA 0.006 nan 4.420 nan 0.000 0.247 41 P C 0.168 177.364 177.300 -0.173 0.000 1.225 41 P CA 0.398 63.224 63.100 -0.456 0.000 0.768 41 P CB 0.284 32.025 31.700 0.067 0.000 1.020 42 R N -0.969 119.400 120.500 -0.218 0.000 2.539 42 R HA 0.187 4.527 4.340 0.000 0.000 0.342 42 R C 0.119 176.306 176.300 -0.189 0.000 0.941 42 R CA -0.458 55.546 56.100 -0.160 0.000 1.146 42 R CB 0.202 30.430 30.300 -0.120 0.000 1.541 42 R HN -0.183 nan 8.270 nan 0.000 0.525 43 K N 0.436 120.725 120.400 -0.185 0.000 3.088 43 K HA -0.176 4.144 4.320 0.000 0.000 0.273 43 K C 0.958 177.494 176.600 -0.107 0.000 1.111 43 K CA 1.367 57.517 56.287 -0.229 0.000 0.803 43 K CB -2.273 29.824 32.500 -0.671 0.000 1.226 43 K HN 0.507 nan 8.250 nan 0.000 0.485 44 T N -3.143 111.377 114.554 -0.057 0.000 2.996 44 T HA -0.118 4.232 4.350 0.000 0.000 0.271 44 T C 0.859 175.573 174.700 0.024 0.000 1.126 44 T CA 1.273 63.362 62.100 -0.017 0.000 1.103 44 T CB -0.492 68.381 68.868 0.008 0.000 0.870 44 T HN 0.448 nan 8.240 nan 0.000 0.528 45 T N -1.950 112.643 114.554 0.066 0.000 2.838 45 T HA 0.568 4.918 4.350 0.000 0.000 0.292 45 T C -2.927 171.884 174.700 0.184 0.000 1.113 45 T CA -1.726 60.433 62.100 0.098 0.000 1.008 45 T CB 1.587 70.510 68.868 0.091 0.000 1.259 45 T HN -0.252 nan 8.240 nan 0.000 0.520 46 P HA 0.304 nan 4.420 nan 0.000 0.256 46 P C -0.364 177.103 177.300 0.278 0.000 1.335 46 P CA 0.275 63.527 63.100 0.253 0.000 0.808 46 P CB -0.084 31.708 31.700 0.153 0.000 1.305 47 D N -1.304 119.256 120.400 0.267 0.000 2.650 47 D HA 0.031 4.672 4.640 0.000 0.000 0.265 47 D C 0.997 177.429 176.300 0.221 0.000 1.339 47 D CA -0.256 53.860 54.000 0.193 0.000 0.816 47 D CB -0.375 40.514 40.800 0.148 0.000 1.091 47 D HN 0.306 nan 8.370 nan 0.000 0.483 48 W N 0.800 122.160 121.300 0.101 0.000 2.662 48 W HA 0.183 4.843 4.660 0.000 0.000 0.249 48 W C -0.354 176.279 176.519 0.190 0.000 1.251 48 W CA 0.073 57.449 57.345 0.052 0.000 1.277 48 W CB -0.663 28.785 29.460 -0.021 0.000 1.140 48 W HN -0.045 nan 8.180 nan 0.000 0.645 49 L N 0.498 121.666 121.223 -0.091 0.000 2.724 49 L HA 0.583 4.923 4.340 0.000 0.000 0.258 49 L C -1.180 175.598 176.870 -0.153 0.000 0.967 49 L CA -0.967 53.826 54.840 -0.079 0.000 0.891 49 L CB 1.784 43.611 42.059 -0.385 0.000 1.456 49 L HN -0.121 nan 8.230 nan 0.000 0.416 50 K N 2.686 122.922 120.400 -0.274 0.000 2.622 50 K HA 0.631 4.951 4.320 0.000 0.000 0.263 50 K C -2.498 173.894 176.600 -0.347 0.000 0.947 50 K CA -0.370 55.691 56.287 -0.375 0.000 0.885 50 K CB 1.771 33.907 32.500 -0.607 0.000 1.362 50 K HN 0.447 nan 8.250 nan 0.000 0.413 51 V N 3.128 122.909 119.914 -0.222 0.000 2.623 51 V HA 0.209 4.329 4.120 0.000 0.000 0.304 51 V C -0.362 175.665 176.094 -0.111 0.000 1.054 51 V CA -0.931 61.276 62.300 -0.155 0.000 0.882 51 V CB 1.728 33.488 31.823 -0.105 0.000 1.002 51 V HN 0.784 nan 8.190 nan 0.000 0.424 52 D N 3.789 124.138 120.400 -0.084 0.000 2.540 52 D HA -0.008 4.632 4.640 0.000 0.000 0.237 52 D C 1.406 177.688 176.300 -0.030 0.000 1.181 52 D CA 0.196 54.169 54.000 -0.044 0.000 1.119 52 D CB 1.100 41.895 40.800 -0.009 0.000 1.119 52 D HN 0.545 nan 8.370 nan 0.000 0.498 53 V N 1.174 121.060 119.914 -0.048 0.000 2.688 53 V HA -0.202 3.918 4.120 0.000 0.000 0.256 53 V C 1.903 177.971 176.094 -0.044 0.000 1.084 53 V CA 1.004 63.272 62.300 -0.053 0.000 1.103 53 V CB -0.316 31.471 31.823 -0.060 0.000 0.688 53 V HN 0.232 nan 8.190 nan 0.000 0.480 54 E N 1.490 121.670 120.200 -0.034 0.000 1.997 54 E HA -0.187 4.164 4.350 0.000 0.000 0.201 54 E C 2.451 179.043 176.600 -0.013 0.000 1.011 54 E CA 1.916 58.295 56.400 -0.034 0.000 0.847 54 E CB -0.478 29.197 29.700 -0.041 0.000 0.787 54 E HN 0.617 nan 8.360 nan 0.000 0.472 55 R N 0.643 121.149 120.500 0.011 0.000 2.105 55 R HA -0.101 4.239 4.340 0.000 0.000 0.239 55 R C 2.353 178.734 176.300 0.135 0.000 1.135 55 R CA 1.107 57.244 56.100 0.063 0.000 0.967 55 R CB -0.581 29.794 30.300 0.125 0.000 0.861 55 R HN 0.167 nan 8.270 nan 0.000 0.442 56 A N 1.700 124.583 122.820 0.107 0.000 1.873 56 A HA -0.206 4.114 4.320 0.000 0.000 0.218 56 A C 2.182 179.770 177.584 0.008 0.000 1.193 56 A CA 1.319 53.406 52.037 0.084 0.000 0.629 56 A CB -0.438 18.559 19.000 -0.005 0.000 0.826 56 A HN 0.112 nan 8.150 nan 0.000 0.447 57 R N -1.791 118.681 120.500 -0.047 0.000 2.127 57 R HA -0.168 4.173 4.340 0.000 0.000 0.238 57 R C 1.986 178.262 176.300 -0.040 0.000 1.134 57 R CA 1.764 57.811 56.100 -0.088 0.000 0.975 57 R CB -0.957 29.294 30.300 -0.082 0.000 0.865 57 R HN 0.785 nan 8.270 nan 0.000 0.447 58 Y N -0.464 119.744 120.300 -0.155 0.000 2.133 58 Y HA -0.212 4.338 4.550 0.000 0.000 0.287 58 Y C 1.729 177.495 175.900 -0.223 0.000 1.134 58 Y CA 1.290 59.239 58.100 -0.252 0.000 1.133 58 Y CB -0.852 37.357 38.460 -0.417 0.000 0.987 58 Y HN -0.008 nan 8.280 nan 0.000 0.502 59 W N 0.533 121.632 121.300 -0.334 0.000 2.632 59 W HA -0.076 4.584 4.660 0.000 0.000 0.248 59 W C 1.648 178.001 176.519 -0.277 0.000 1.259 59 W CA 0.528 57.628 57.345 -0.409 0.000 1.288 59 W CB -0.103 29.251 29.460 -0.176 0.000 1.136 59 W HN 0.144 nan 8.180 nan 0.000 0.640 60 L N -1.283 119.909 121.223 -0.051 0.000 2.298 60 L HA -0.045 4.295 4.340 0.000 0.000 0.209 60 L C 2.620 179.440 176.870 -0.084 0.000 1.084 60 L CA 0.940 55.751 54.840 -0.049 0.000 0.816 60 L CB -1.021 40.990 42.059 -0.078 0.000 0.967 60 L HN -0.136 nan 8.230 nan 0.000 0.460 61 S N 0.801 116.412 115.700 -0.149 0.000 2.356 61 S HA -0.145 4.325 4.470 0.000 0.000 0.223 61 S C 1.892 176.415 174.600 -0.129 0.000 1.032 61 S CA 1.706 59.836 58.200 -0.117 0.000 1.005 61 S CB -0.313 62.844 63.200 -0.071 0.000 0.867 61 S HN 0.273 nan 8.310 nan 0.000 0.449 62 V N -0.749 119.009 119.914 -0.260 0.000 3.444 62 V HA 0.391 4.512 4.120 0.000 0.000 0.271 62 V C 1.226 177.289 176.094 -0.053 0.000 1.188 62 V CA 0.077 62.282 62.300 -0.159 0.000 1.168 62 V CB -1.972 29.704 31.823 -0.245 0.000 0.810 62 V HN 0.851 nan 8.190 nan 0.000 0.500 63 G N -0.272 108.500 108.800 -0.047 0.000 3.285 63 G HA2 0.416 4.376 3.960 0.000 0.000 0.685 63 G HA3 0.416 4.376 3.960 0.000 0.000 0.685 63 G C -0.369 174.546 174.900 0.025 0.000 0.938 63 G CA -0.182 44.916 45.100 -0.003 0.000 0.778 63 G HN 2.074 nan 8.290 nan 0.000 0.515 64 A N 3.443 126.279 122.820 0.028 0.000 2.475 64 A HA 0.608 4.929 4.320 0.000 0.000 0.300 64 A C -0.050 177.546 177.584 0.019 0.000 1.089 64 A CA -0.426 51.625 52.037 0.023 0.000 0.948 64 A CB 0.787 19.807 19.000 0.034 0.000 1.508 64 A HN 1.036 nan 8.150 nan 0.000 0.385 65 Q N 1.823 121.631 119.800 0.013 0.000 2.283 65 Q HA 0.221 4.561 4.340 0.000 0.000 0.301 65 Q C -2.445 173.561 176.000 0.010 0.000 1.063 65 Q CA -0.484 55.329 55.803 0.018 0.000 0.952 65 Q CB 0.232 28.975 28.738 0.008 0.000 1.166 65 Q HN 0.488 nan 8.270 nan 0.000 0.381 66 P HA 0.206 nan 4.420 nan 0.000 0.293 66 P C -0.634 176.665 177.300 -0.002 0.000 1.291 66 P CA -0.541 62.569 63.100 0.016 0.000 0.867 66 P CB 0.934 32.672 31.700 0.063 0.000 1.074 67 T N 0.690 115.229 114.554 -0.025 0.000 2.788 67 T HA -0.040 4.310 4.350 0.000 0.000 0.333 67 T C 1.160 175.833 174.700 -0.045 0.000 1.090 67 T CA 0.140 62.216 62.100 -0.040 0.000 1.094 67 T CB 0.095 68.926 68.868 -0.062 0.000 0.999 67 T HN 0.414 nan 8.240 nan 0.000 0.549 68 D N 0.768 121.137 120.400 -0.053 0.000 2.092 68 D HA -0.124 4.516 4.640 0.000 0.000 0.193 68 D C 2.347 178.599 176.300 -0.081 0.000 0.994 68 D CA 1.885 55.848 54.000 -0.061 0.000 0.828 68 D CB -0.538 40.228 40.800 -0.057 0.000 0.963 68 D HN 0.728 nan 8.370 nan 0.000 0.450 69 T N -0.490 114.004 114.554 -0.101 0.000 3.035 69 T HA 0.050 4.400 4.350 0.000 0.000 0.268 69 T C 1.799 176.399 174.700 -0.167 0.000 1.109 69 T CA 1.356 63.369 62.100 -0.145 0.000 1.119 69 T CB -0.039 68.721 68.868 -0.181 0.000 0.900 69 T HN 0.085 nan 8.240 nan 0.000 0.503 70 A N 1.995 124.744 122.820 -0.118 0.000 1.898 70 A HA 0.035 4.355 4.320 0.000 0.000 0.216 70 A C 2.545 180.109 177.584 -0.034 0.000 1.181 70 A CA 0.883 52.867 52.037 -0.087 0.000 0.620 70 A CB -0.531 18.440 19.000 -0.049 0.000 0.819 70 A HN 0.410 nan 8.150 nan 0.000 0.442 71 R N -0.357 120.134 120.500 -0.014 0.000 2.113 71 R HA -0.210 4.130 4.340 0.000 0.000 0.231 71 R C 2.469 178.757 176.300 -0.020 0.000 1.129 71 R CA 1.910 58.017 56.100 0.012 0.000 0.915 71 R CB -0.825 29.424 30.300 -0.086 0.000 0.837 71 R HN 0.704 nan 8.270 nan 0.000 0.430 72 R N 1.055 121.509 120.500 -0.077 0.000 2.134 72 R HA -0.186 4.154 4.340 0.000 0.000 0.248 72 R C 2.402 178.668 176.300 -0.058 0.000 1.143 72 R CA 1.941 57.997 56.100 -0.074 0.000 0.957 72 R CB -0.533 29.715 30.300 -0.087 0.000 0.867 72 R HN 0.234 nan 8.270 nan 0.000 0.441 73 L N 0.614 121.771 121.223 -0.109 0.000 2.056 73 L HA -0.177 4.163 4.340 0.000 0.000 0.207 73 L C 2.665 179.510 176.870 -0.042 0.000 1.078 73 L CA 1.128 55.890 54.840 -0.131 0.000 0.749 73 L CB -0.460 41.447 42.059 -0.253 0.000 0.901 73 L HN 0.287 nan 8.230 nan 0.000 0.433 74 L N -0.470 120.768 121.223 0.025 0.000 2.079 74 L HA -0.236 4.104 4.340 0.000 0.000 0.210 74 L C 2.847 179.818 176.870 0.169 0.000 1.081 74 L CA 1.292 56.193 54.840 0.102 0.000 0.752 74 L CB -0.458 41.728 42.059 0.211 0.000 0.896 74 L HN 0.254 nan 8.230 nan 0.000 0.433 75 R N -0.362 120.250 120.500 0.187 0.000 2.090 75 R HA -0.130 4.210 4.340 0.000 0.000 0.228 75 R C 2.315 178.659 176.300 0.074 0.000 1.110 75 R CA 1.011 57.209 56.100 0.163 0.000 0.973 75 R CB 0.008 30.321 30.300 0.023 0.000 0.869 75 R HN 0.425 nan 8.270 nan 0.000 0.440 76 Q N -0.608 119.210 119.800 0.030 0.000 2.124 76 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 76 Q C 1.706 177.693 176.000 -0.021 0.000 0.977 76 Q CA 1.528 57.337 55.803 0.011 0.000 0.850 76 Q CB 0.053 28.793 28.738 0.003 0.000 0.901 76 Q HN 0.362 nan 8.270 nan 0.000 0.429 77 A N 0.371 123.169 122.820 -0.037 0.000 2.238 77 A HA 0.286 4.606 4.320 0.000 0.000 0.208 77 A C 0.869 178.444 177.584 -0.014 0.000 1.177 77 A CA 0.635 52.640 52.037 -0.054 0.000 0.804 77 A CB -0.406 18.545 19.000 -0.081 0.000 0.823 77 A HN 0.360 nan 8.150 nan 0.000 0.482 78 G N -1.616 107.203 108.800 0.032 0.000 3.265 78 G HA2 -0.023 3.938 3.960 0.000 0.000 0.488 78 G HA3 -0.023 3.938 3.960 0.000 0.000 0.488 78 G C 0.179 175.100 174.900 0.037 0.000 0.742 78 G CA 0.035 45.173 45.100 0.064 0.000 0.841 78 G HN 0.817 nan 8.290 nan 0.000 0.457 79 V N 2.715 122.670 119.914 0.068 0.000 3.161 79 V HA 0.171 4.292 4.120 0.000 0.000 0.228 79 V C 2.036 178.031 176.094 -0.164 0.000 1.415 79 V CA 1.337 63.558 62.300 -0.132 0.000 1.285 79 V CB -0.440 31.167 31.823 -0.359 0.000 1.100 79 V HN 0.646 nan 8.190 nan 0.000 0.478 80 F N 1.162 121.105 119.950 -0.012 0.000 2.502 80 F HA 0.214 4.741 4.527 0.000 0.000 0.298 80 F C 1.392 177.188 175.800 -0.008 0.000 1.111 80 F CA 0.244 58.238 58.000 -0.009 0.000 1.445 80 F CB -0.398 38.595 39.000 -0.011 0.000 1.081 80 F HN -0.035 nan 8.300 nan 0.000 0.558 81 R N 1.939 122.542 120.500 0.172 0.000 2.643 81 R HA 0.012 4.353 4.340 0.000 0.000 0.270 81 R C 1.154 177.485 176.300 0.052 0.000 1.061 81 R CA 0.578 56.734 56.100 0.094 0.000 1.107 81 R CB 0.451 30.793 30.300 0.070 0.000 0.999 81 R HN 0.311 nan 8.270 nan 0.000 0.460 82 Q N 1.184 121.008 119.800 0.040 0.000 1.897 82 Q HA 0.058 4.398 4.340 0.000 0.000 0.200 82 Q C -0.508 175.503 176.000 0.018 0.000 0.677 82 Q CA -0.144 55.673 55.803 0.023 0.000 0.808 82 Q CB 0.244 28.995 28.738 0.023 0.000 1.229 82 Q HN 0.623 nan 8.270 nan 0.000 0.421 83 E N 0.000 120.213 120.200 0.021 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.409 56.400 0.016 0.000 0.976 83 E CB 0.000 29.708 29.700 0.013 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440