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 1n36_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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 V N 1.169 121.017 119.914 -0.111 0.000 2.415 2 V HA 0.202 4.322 4.120 -0.000 0.000 0.252 2 V C 0.897 176.884 176.094 -0.179 0.000 1.043 2 V CA -0.011 62.205 62.300 -0.140 0.000 1.149 2 V CB -1.082 30.606 31.823 -0.225 0.000 1.143 2 V HN 0.551 nan 8.190 nan 0.000 0.478 3 K N 4.048 124.385 120.400 -0.105 0.000 2.284 3 K HA 0.591 4.911 4.320 -0.000 0.000 0.243 3 K C -0.180 176.354 176.600 -0.109 0.000 1.075 3 K CA -0.419 55.808 56.287 -0.100 0.000 0.868 3 K CB 0.590 33.059 32.500 -0.050 0.000 1.157 3 K HN 0.637 nan 8.250 nan 0.000 0.512 4 I N 2.138 122.666 120.570 -0.071 0.000 2.603 4 I HA 0.163 4.333 4.170 -0.000 0.000 0.276 4 I C -0.111 176.004 176.117 -0.005 0.000 1.133 4 I CA -0.615 60.666 61.300 -0.033 0.000 1.070 4 I CB 0.889 38.861 38.000 -0.047 0.000 1.215 4 I HN 0.622 nan 8.210 nan 0.000 0.487 5 R N 5.077 125.581 120.500 0.007 0.000 3.315 5 R HA 0.705 5.045 4.340 -0.000 0.000 0.239 5 R C -1.800 174.522 176.300 0.037 0.000 1.532 5 R CA -0.623 55.487 56.100 0.015 0.000 1.033 5 R CB 0.756 31.061 30.300 0.009 0.000 1.586 5 R HN 0.222 nan 8.270 nan 0.000 0.512 6 L N 0.647 121.909 121.223 0.066 0.000 2.341 6 L HA 0.751 5.091 4.340 -0.000 0.000 0.278 6 L C -0.200 176.724 176.870 0.090 0.000 1.005 6 L CA -0.604 54.327 54.840 0.152 0.000 0.818 6 L CB 1.581 43.820 42.059 0.300 0.000 1.259 6 L HN 0.880 nan 8.230 nan 0.000 0.418 7 A N 2.999 125.818 122.820 -0.002 0.000 2.340 7 A HA 0.821 5.141 4.320 -0.000 0.000 0.331 7 A C -0.372 176.951 177.584 -0.434 0.000 1.140 7 A CA -0.693 51.209 52.037 -0.224 0.000 0.801 7 A CB 1.002 19.832 19.000 -0.283 0.000 1.234 7 A HN 0.683 nan 8.150 nan 0.000 0.469 8 R N 0.778 120.930 120.500 -0.580 0.000 2.349 8 R HA 0.579 4.919 4.340 -0.000 0.000 0.299 8 R C -1.014 174.902 176.300 -0.639 0.000 1.027 8 R CA -0.091 55.625 56.100 -0.641 0.000 0.958 8 R CB 0.329 30.314 30.300 -0.525 0.000 1.047 8 R HN 0.694 nan 8.270 nan 0.000 0.468 9 F N 1.117 121.026 119.950 -0.068 0.000 2.925 9 F HA 0.268 4.795 4.527 -0.000 0.000 0.359 9 F C 1.458 177.274 175.800 0.027 0.000 1.038 9 F CA 0.070 58.079 58.000 0.014 0.000 1.130 9 F CB 0.016 39.059 39.000 0.072 0.000 1.093 9 F HN 0.777 nan 8.300 nan 0.000 0.561 10 G N 0.281 109.211 108.800 0.217 0.000 2.248 10 G HA2 0.154 4.114 3.960 -0.000 0.000 0.168 10 G HA3 0.154 4.114 3.960 -0.000 0.000 0.168 10 G C 0.058 175.017 174.900 0.098 0.000 1.581 10 G CA 1.220 46.446 45.100 0.210 0.000 0.954 10 G HN 0.341 nan 8.290 nan 0.000 0.385 11 S N -3.005 112.743 115.700 0.081 0.000 2.683 11 S HA 0.221 4.691 4.470 -0.000 0.000 0.278 11 S C -0.632 173.976 174.600 0.014 0.000 1.059 11 S CA -0.269 57.952 58.200 0.035 0.000 0.847 11 S CB 0.743 63.960 63.200 0.030 0.000 1.078 11 S HN 0.667 nan 8.310 nan 0.000 0.456 12 K N 2.327 122.697 120.400 -0.051 0.000 1.913 12 K HA -0.129 4.191 4.320 -0.000 0.000 0.233 12 K C -0.272 176.226 176.600 -0.171 0.000 1.243 12 K CA 1.318 57.489 56.287 -0.193 0.000 1.381 12 K CB -0.886 31.510 32.500 -0.174 0.000 0.859 12 K HN 0.685 nan 8.250 nan 0.000 0.383 13 H N -0.919 118.185 119.070 0.056 0.000 3.431 13 H HA -0.166 4.390 4.556 -0.000 0.000 0.182 13 H C -0.155 175.227 175.328 0.091 0.000 0.982 13 H CA 0.753 56.840 56.048 0.065 0.000 1.193 13 H CB -1.347 28.444 29.762 0.049 0.000 1.035 13 H HN 0.640 nan 8.280 nan 0.000 0.363 14 N N 0.914 119.734 118.700 0.200 0.000 2.497 14 N HA 0.086 4.826 4.740 -0.000 0.000 0.284 14 N C -2.685 173.015 175.510 0.317 0.000 1.459 14 N CA -1.060 52.127 53.050 0.229 0.000 0.899 14 N CB 0.747 39.336 38.487 0.169 0.000 1.316 14 N HN 0.125 nan 8.380 nan 0.000 0.500 15 P HA -0.060 nan 4.420 nan 0.000 0.259 15 P C -0.925 176.659 177.300 0.473 0.000 1.163 15 P CA 0.774 64.056 63.100 0.303 0.000 0.760 15 P CB 0.274 32.170 31.700 0.326 0.000 0.762 16 H N 2.063 121.303 119.070 0.283 0.000 2.782 16 H HA 0.479 5.035 4.556 -0.000 0.000 0.347 16 H C -0.468 175.144 175.328 0.473 0.000 1.038 16 H CA -0.114 56.173 56.048 0.398 0.000 1.255 16 H CB 0.728 30.644 29.762 0.257 0.000 1.623 16 H HN 0.274 nan 8.280 nan 0.000 0.525 17 Y N 1.037 121.546 120.300 0.349 0.000 2.549 17 Y HA 0.611 5.161 4.550 -0.000 0.000 0.339 17 Y C 0.331 176.449 175.900 0.364 0.000 1.053 17 Y CA -1.163 57.127 58.100 0.318 0.000 1.105 17 Y CB 1.330 39.939 38.460 0.249 0.000 1.258 17 Y HN 0.367 nan 8.280 nan 0.000 0.478 18 R N 1.413 122.210 120.500 0.496 0.000 2.637 18 R HA 0.612 4.952 4.340 -0.000 0.000 0.291 18 R C -1.188 175.253 176.300 0.235 0.000 0.963 18 R CA -0.821 55.511 56.100 0.387 0.000 0.901 18 R CB 1.775 32.321 30.300 0.409 0.000 1.160 18 R HN 0.605 nan 8.270 nan 0.000 0.457 19 I N 4.320 125.000 120.570 0.182 0.000 2.268 19 I HA 0.076 4.246 4.170 -0.000 0.000 0.290 19 I C 1.171 177.316 176.117 0.048 0.000 1.125 19 I CA -0.423 60.942 61.300 0.109 0.000 1.236 19 I CB 0.301 38.364 38.000 0.105 0.000 1.469 19 I HN 0.446 nan 8.210 nan 0.000 0.512 20 V N 4.702 124.594 119.914 -0.037 0.000 3.541 20 V HA 0.440 4.560 4.120 -0.000 0.000 0.147 20 V C 0.555 176.663 176.094 0.023 0.000 1.193 20 V CA -0.262 61.940 62.300 -0.163 0.000 1.426 20 V CB 0.319 31.847 31.823 -0.493 0.000 1.157 20 V HN 0.387 nan 8.190 nan 0.000 0.420 21 V N -0.582 119.353 119.914 0.035 0.000 4.142 21 V HA 0.180 4.300 4.120 -0.000 0.000 0.230 21 V C 0.046 176.255 176.094 0.192 0.000 1.567 21 V CA 0.613 63.014 62.300 0.168 0.000 1.074 21 V CB 0.468 32.586 31.823 0.490 0.000 0.947 21 V HN 1.145 nan 8.190 nan 0.000 0.513 22 T N 1.718 116.345 114.554 0.123 0.000 3.556 22 T HA 0.314 4.664 4.350 -0.000 0.000 0.204 22 T C 0.709 175.475 174.700 0.109 0.000 0.896 22 T CA 1.437 63.629 62.100 0.152 0.000 1.380 22 T CB 0.552 69.492 68.868 0.121 0.000 1.584 22 T HN 0.856 nan 8.240 nan 0.000 0.411 23 D N -1.720 118.714 120.400 0.058 0.000 4.318 23 D HA 0.035 4.675 4.640 -0.000 0.000 0.187 23 D C 0.925 177.237 176.300 0.019 0.000 0.460 23 D CA 1.207 55.226 54.000 0.032 0.000 0.635 23 D CB -0.772 40.058 40.800 0.050 0.000 1.653 23 D HN 0.683 nan 8.370 nan 0.000 0.093 24 A N 1.135 123.968 122.820 0.022 0.000 1.691 24 A HA -0.402 3.918 4.320 -0.000 0.000 0.227 24 A C 1.590 179.185 177.584 0.018 0.000 0.423 24 A CA 2.108 54.153 52.037 0.013 0.000 1.102 24 A CB -1.853 17.147 19.000 -0.000 0.000 1.455 24 A HN 0.386 nan 8.150 nan 0.000 0.714 25 R N 0.161 120.671 120.500 0.018 0.000 2.371 25 R HA -0.073 4.267 4.340 -0.000 0.000 0.226 25 R C 1.130 177.446 176.300 0.027 0.000 1.132 25 R CA 1.297 57.408 56.100 0.019 0.000 1.027 25 R CB -0.311 30.000 30.300 0.018 0.000 0.848 25 R HN 0.672 nan 8.270 nan 0.000 0.479 26 R N 1.354 121.876 120.500 0.037 0.000 2.711 26 R HA 0.190 4.530 4.340 -0.000 0.000 0.284 26 R C -0.321 176.003 176.300 0.040 0.000 0.968 26 R CA -0.647 55.481 56.100 0.047 0.000 0.924 26 R CB 1.265 31.610 30.300 0.074 0.000 1.162 26 R HN -0.111 nan 8.270 nan 0.000 0.465 27 K N 1.703 122.124 120.400 0.035 0.000 2.323 27 K HA -0.174 4.145 4.320 -0.000 0.000 0.259 27 K C 1.338 177.948 176.600 0.017 0.000 0.993 27 K CA 0.575 56.873 56.287 0.018 0.000 0.866 27 K CB 0.341 32.849 32.500 0.014 0.000 0.997 27 K HN 0.634 nan 8.250 nan 0.000 0.524 28 R N 0.413 120.902 120.500 -0.018 0.000 2.073 28 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 28 R C 0.272 176.524 176.300 -0.079 0.000 1.120 28 R CA 1.943 58.015 56.100 -0.047 0.000 0.967 28 R CB -0.247 30.004 30.300 -0.081 0.000 0.862 28 R HN 0.616 nan 8.270 nan 0.000 0.436 29 D N 0.467 120.808 120.400 -0.099 0.000 2.342 29 D HA 0.195 4.835 4.640 -0.000 0.000 0.221 29 D C 0.343 176.679 176.300 0.060 0.000 1.101 29 D CA 0.222 54.139 54.000 -0.139 0.000 0.837 29 D CB 0.871 41.538 40.800 -0.221 0.000 0.938 29 D HN 0.434 nan 8.370 nan 0.000 0.508 30 G N 0.234 109.091 108.800 0.095 0.000 2.488 30 G HA2 0.291 4.251 3.960 -0.000 0.000 0.318 30 G HA3 0.291 4.251 3.960 -0.000 0.000 0.318 30 G C -0.072 174.945 174.900 0.195 0.000 1.188 30 G CA -0.901 44.271 45.100 0.120 0.000 0.944 30 G HN 0.106 nan 8.290 nan 0.000 0.495 31 K N -0.925 119.537 120.400 0.104 0.000 2.576 31 K HA -0.074 4.246 4.320 -0.000 0.000 0.269 31 K C -0.726 175.990 176.600 0.193 0.000 0.993 31 K CA 1.248 57.550 56.287 0.024 0.000 1.002 31 K CB -0.061 32.443 32.500 0.007 0.000 0.831 31 K HN 0.695 nan 8.250 nan 0.000 0.500 32 Y N -2.154 118.208 120.300 0.104 0.000 2.702 32 Y HA 0.266 4.816 4.550 -0.000 0.000 0.336 32 Y C 0.346 176.322 175.900 0.128 0.000 1.203 32 Y CA -1.202 56.972 58.100 0.123 0.000 1.072 32 Y CB 0.364 38.911 38.460 0.146 0.000 1.327 32 Y HN 0.344 nan 8.280 nan 0.000 0.456 33 I N 1.105 121.941 120.570 0.444 0.000 2.756 33 I HA -0.056 4.114 4.170 -0.000 0.000 0.262 33 I C 0.076 176.376 176.117 0.304 0.000 1.225 33 I CA 1.829 63.340 61.300 0.351 0.000 1.472 33 I CB -0.289 37.986 38.000 0.457 0.000 1.094 33 I HN 0.735 nan 8.210 nan 0.000 0.454 34 E N 0.323 120.798 120.200 0.460 0.000 3.194 34 E HA 0.080 4.430 4.350 -0.000 0.000 0.312 34 E C -1.057 175.679 176.600 0.226 0.000 1.159 34 E CA -0.728 55.856 56.400 0.306 0.000 0.913 34 E CB 0.397 30.100 29.700 0.006 0.000 1.131 34 E HN 0.050 nan 8.360 nan 0.000 0.487 35 K N 3.020 123.565 120.400 0.242 0.000 2.102 35 K HA 0.596 4.916 4.320 -0.000 0.000 0.244 35 K C 0.375 177.032 176.600 0.095 0.000 1.021 35 K CA 0.024 56.371 56.287 0.100 0.000 0.913 35 K CB 0.564 33.179 32.500 0.192 0.000 1.062 35 K HN 0.590 nan 8.250 nan 0.000 0.485 36 I N -1.269 119.361 120.570 0.100 0.000 2.658 36 I HA 0.366 4.536 4.170 -0.000 0.000 0.317 36 I C -0.396 175.770 176.117 0.082 0.000 1.526 36 I CA -0.672 60.681 61.300 0.089 0.000 0.775 36 I CB 0.639 38.694 38.000 0.093 0.000 1.870 36 I HN 0.743 nan 8.210 nan 0.000 0.642 37 G N 1.876 110.755 108.800 0.132 0.000 2.335 37 G HA2 0.273 4.233 3.960 -0.000 0.000 0.592 37 G HA3 0.273 4.233 3.960 -0.000 0.000 0.592 37 G C -1.590 173.430 174.900 0.200 0.000 1.442 37 G CA -0.631 44.493 45.100 0.039 0.000 0.976 37 G HN 0.601 nan 8.290 nan 0.000 0.652 38 Y N -1.126 119.261 120.300 0.145 0.000 2.512 38 Y HA 0.833 5.383 4.550 -0.000 0.000 0.348 38 Y C -0.702 175.323 175.900 0.208 0.000 0.990 38 Y CA -1.929 56.287 58.100 0.194 0.000 1.033 38 Y CB 1.932 40.497 38.460 0.175 0.000 1.259 38 Y HN 0.977 nan 8.280 nan 0.000 0.461 39 Y N 1.885 122.331 120.300 0.243 0.000 2.391 39 Y HA 0.534 5.084 4.550 -0.000 0.000 0.341 39 Y C -1.639 174.316 175.900 0.093 0.000 0.965 39 Y CA -1.062 57.113 58.100 0.125 0.000 1.067 39 Y CB 1.752 40.194 38.460 -0.032 0.000 1.199 39 Y HN 0.816 nan 8.280 nan 0.000 0.450 40 D N 7.990 127.880 120.400 -0.850 0.000 2.349 40 D HA 0.382 5.022 4.640 -0.000 0.000 0.232 40 D C -2.274 173.391 176.300 -1.059 0.000 1.071 40 D CA -2.589 50.976 54.000 -0.725 0.000 0.832 40 D CB 2.430 43.053 40.800 -0.294 0.000 1.086 40 D HN 0.330 nan 8.370 nan 0.000 0.504 41 P HA -0.035 nan 4.420 nan 0.000 0.212 41 P C 0.838 178.023 177.300 -0.190 0.000 1.180 41 P CA 1.028 64.039 63.100 -0.147 0.000 0.902 41 P CB 0.226 32.032 31.700 0.177 0.000 0.778 42 R N 0.168 120.606 120.500 -0.102 0.000 2.377 42 R HA -0.050 4.290 4.340 -0.000 0.000 0.207 42 R C -0.002 176.230 176.300 -0.114 0.000 1.075 42 R CA 0.364 56.420 56.100 -0.072 0.000 1.035 42 R CB -0.953 29.354 30.300 0.012 0.000 0.857 42 R HN 0.204 nan 8.270 nan 0.000 0.475 43 K N 0.771 121.050 120.400 -0.202 0.000 4.226 43 K HA -0.188 4.132 4.320 -0.000 0.000 0.274 43 K C 0.396 177.036 176.600 0.066 0.000 0.782 43 K CA 1.419 57.632 56.287 -0.124 0.000 0.692 43 K CB -2.300 29.766 32.500 -0.724 0.000 1.843 43 K HN 0.354 nan 8.250 nan 0.000 0.420 44 T N -3.158 111.456 114.554 0.099 0.000 3.122 44 T HA 0.074 4.424 4.350 -0.000 0.000 0.250 44 T C 0.729 175.509 174.700 0.132 0.000 1.067 44 T CA 0.193 62.355 62.100 0.104 0.000 0.966 44 T CB 0.112 69.035 68.868 0.092 0.000 1.002 44 T HN 0.695 nan 8.240 nan 0.000 0.542 45 T N -0.154 114.513 114.554 0.189 0.000 2.773 45 T HA 0.600 4.950 4.350 -0.000 0.000 0.278 45 T C -2.556 172.226 174.700 0.135 0.000 1.011 45 T CA -1.691 60.495 62.100 0.143 0.000 1.014 45 T CB 1.989 70.929 68.868 0.120 0.000 1.293 45 T HN -0.114 nan 8.240 nan 0.000 0.554 46 P HA 0.337 nan 4.420 nan 0.000 0.266 46 P C -0.397 176.750 177.300 -0.256 0.000 1.561 46 P CA -0.006 63.043 63.100 -0.085 0.000 1.089 46 P CB -0.048 31.631 31.700 -0.036 0.000 1.534 47 D N -0.948 119.289 120.400 -0.271 0.000 2.672 47 D HA -0.047 4.593 4.640 -0.000 0.000 0.287 47 D C 1.003 177.152 176.300 -0.252 0.000 1.559 47 D CA -0.402 53.419 54.000 -0.299 0.000 0.796 47 D CB -0.931 39.842 40.800 -0.045 0.000 1.181 47 D HN 0.228 nan 8.370 nan 0.000 0.458 48 W N 0.903 122.188 121.300 -0.024 0.000 2.547 48 W HA 0.173 4.833 4.660 -0.000 0.000 0.262 48 W C -0.589 175.829 176.519 -0.168 0.000 1.213 48 W CA -0.065 57.207 57.345 -0.123 0.000 1.191 48 W CB -0.433 28.899 29.460 -0.214 0.000 1.142 48 W HN -0.002 nan 8.180 nan 0.000 0.611 49 L N 0.806 121.936 121.223 -0.155 0.000 2.639 49 L HA 0.400 4.740 4.340 -0.000 0.000 0.264 49 L C -0.518 176.148 176.870 -0.340 0.000 0.948 49 L CA -0.572 54.203 54.840 -0.109 0.000 0.912 49 L CB 1.494 43.644 42.059 0.152 0.000 1.294 49 L HN -0.089 nan 8.230 nan 0.000 0.412 50 K N 2.888 122.949 120.400 -0.565 0.000 2.409 50 K HA 0.877 5.197 4.320 -0.000 0.000 0.252 50 K C -1.198 175.165 176.600 -0.396 0.000 1.036 50 K CA -0.637 55.306 56.287 -0.574 0.000 0.871 50 K CB 2.426 34.398 32.500 -0.880 0.000 1.374 50 K HN 0.342 nan 8.250 nan 0.000 0.459 51 V N -0.588 119.187 119.914 -0.233 0.000 4.518 51 V HA 0.068 4.188 4.120 -0.000 0.000 0.148 51 V C -1.409 174.661 176.094 -0.041 0.000 1.333 51 V CA 0.717 62.953 62.300 -0.108 0.000 1.088 51 V CB 0.560 32.350 31.823 -0.056 0.000 1.192 51 V HN 1.064 nan 8.190 nan 0.000 0.625 52 D N 0.753 121.133 120.400 -0.033 0.000 3.992 52 D HA -0.120 4.520 4.640 -0.000 0.000 0.250 52 D C 0.414 176.714 176.300 0.001 0.000 1.040 52 D CA 0.811 54.805 54.000 -0.010 0.000 1.125 52 D CB -0.765 40.036 40.800 0.002 0.000 0.900 52 D HN 0.730 nan 8.370 nan 0.000 0.410 53 V N 1.144 121.054 119.914 -0.007 0.000 3.306 53 V HA 0.041 4.161 4.120 -0.000 0.000 0.264 53 V C 2.146 178.246 176.094 0.011 0.000 1.149 53 V CA 1.832 64.128 62.300 -0.007 0.000 1.143 53 V CB -0.191 31.613 31.823 -0.032 0.000 0.767 53 V HN 0.458 nan 8.190 nan 0.000 0.476 54 E N 0.739 120.942 120.200 0.005 0.000 2.236 54 E HA -0.265 4.085 4.350 -0.000 0.000 0.205 54 E C 2.310 178.921 176.600 0.018 0.000 1.028 54 E CA 2.184 58.587 56.400 0.005 0.000 0.827 54 E CB -0.004 29.692 29.700 -0.007 0.000 0.735 54 E HN 0.591 nan 8.360 nan 0.000 0.470 55 R N -1.259 119.257 120.500 0.026 0.000 2.102 55 R HA 0.217 4.557 4.340 -0.000 0.000 0.208 55 R C 2.360 178.759 176.300 0.166 0.000 1.131 55 R CA 0.757 56.889 56.100 0.054 0.000 1.054 55 R CB -0.753 29.538 30.300 -0.015 0.000 0.954 55 R HN 0.204 nan 8.270 nan 0.000 0.465 56 A N 2.465 125.371 122.820 0.142 0.000 1.969 56 A HA -0.298 4.022 4.320 -0.000 0.000 0.223 56 A C 2.138 179.806 177.584 0.140 0.000 1.218 56 A CA 1.821 53.954 52.037 0.159 0.000 0.667 56 A CB -0.521 18.495 19.000 0.027 0.000 0.826 56 A HN 0.177 nan 8.150 nan 0.000 0.472 57 R N -1.848 118.706 120.500 0.091 0.000 2.132 57 R HA -0.216 4.124 4.340 -0.000 0.000 0.233 57 R C 2.116 178.507 176.300 0.152 0.000 1.125 57 R CA 2.108 58.252 56.100 0.073 0.000 0.914 57 R CB -1.472 28.867 30.300 0.065 0.000 0.845 57 R HN 0.761 nan 8.270 nan 0.000 0.431 58 Y N -0.011 120.357 120.300 0.114 0.000 2.165 58 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 58 Y C 2.198 178.298 175.900 0.334 0.000 1.155 58 Y CA 1.378 59.583 58.100 0.174 0.000 1.164 58 Y CB -0.552 38.000 38.460 0.152 0.000 0.978 58 Y HN 0.227 nan 8.280 nan 0.000 0.513 59 W N 0.137 121.543 121.300 0.176 0.000 2.632 59 W HA -0.138 4.522 4.660 -0.000 0.000 0.248 59 W C 1.017 177.508 176.519 -0.047 0.000 1.259 59 W CA 0.480 57.874 57.345 0.082 0.000 1.288 59 W CB 0.174 29.698 29.460 0.107 0.000 1.136 59 W HN 0.216 nan 8.180 nan 0.000 0.640 60 L N -1.030 120.193 121.223 -0.000 0.000 2.817 60 L HA 0.024 4.364 4.340 -0.000 0.000 0.248 60 L C 2.220 179.005 176.870 -0.142 0.000 1.133 60 L CA 0.110 54.873 54.840 -0.128 0.000 0.935 60 L CB -0.004 41.992 42.059 -0.105 0.000 1.266 60 L HN -0.301 nan 8.230 nan 0.000 0.535 61 S N 0.061 115.677 115.700 -0.139 0.000 2.603 61 S HA 0.030 4.500 4.470 -0.000 0.000 0.229 61 S C 0.393 174.841 174.600 -0.254 0.000 0.972 61 S CA 0.228 58.323 58.200 -0.174 0.000 0.935 61 S CB -0.296 62.798 63.200 -0.177 0.000 0.769 61 S HN 0.179 nan 8.310 nan 0.000 0.536 62 V N -2.179 117.550 119.914 -0.309 0.000 2.851 62 V HA 0.802 4.922 4.120 -0.000 0.000 0.307 62 V C 0.956 176.854 176.094 -0.326 0.000 1.129 62 V CA -0.842 61.274 62.300 -0.307 0.000 0.932 62 V CB 0.612 32.219 31.823 -0.360 0.000 1.024 62 V HN 0.245 nan 8.190 nan 0.000 0.426 63 G N 2.839 111.497 108.800 -0.235 0.000 2.596 63 G HA2 0.109 4.069 3.960 -0.000 0.000 0.421 63 G HA3 0.109 4.069 3.960 -0.000 0.000 0.421 63 G C 0.875 175.627 174.900 -0.247 0.000 1.364 63 G CA 1.678 46.649 45.100 -0.214 0.000 0.954 63 G HN 2.939 nan 8.290 nan 0.000 0.524 64 A N -3.036 119.629 122.820 -0.258 0.000 2.514 64 A HA -0.020 4.300 4.320 -0.000 0.000 0.290 64 A C 0.426 177.919 177.584 -0.152 0.000 1.435 64 A CA 1.886 53.773 52.037 -0.249 0.000 0.728 64 A CB -1.591 17.174 19.000 -0.392 0.000 1.128 64 A HN 1.607 nan 8.150 nan 0.000 0.394 65 Q N 1.098 120.835 119.800 -0.105 0.000 2.301 65 Q HA 0.325 4.665 4.340 -0.000 0.000 0.262 65 Q C -1.794 174.176 176.000 -0.051 0.000 1.168 65 Q CA -0.942 54.823 55.803 -0.063 0.000 0.908 65 Q CB 0.383 29.094 28.738 -0.046 0.000 1.348 65 Q HN 0.670 nan 8.270 nan 0.000 0.441 66 P HA -0.057 nan 4.420 nan 0.000 0.267 66 P C -0.397 176.903 177.300 0.000 0.000 1.205 66 P CA -0.146 62.943 63.100 -0.018 0.000 0.765 66 P CB 0.756 32.458 31.700 0.004 0.000 0.828 67 T N 2.920 117.470 114.554 -0.007 0.000 2.836 67 T HA -0.104 4.246 4.350 -0.000 0.000 0.343 67 T C 1.413 176.110 174.700 -0.004 0.000 1.081 67 T CA 0.517 62.612 62.100 -0.009 0.000 1.126 67 T CB -0.065 68.796 68.868 -0.012 0.000 1.060 67 T HN 0.462 nan 8.240 nan 0.000 0.536 68 D N 1.612 122.003 120.400 -0.014 0.000 2.149 68 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 68 D C 1.914 178.195 176.300 -0.032 0.000 0.990 68 D CA 1.527 55.516 54.000 -0.019 0.000 0.839 68 D CB -0.170 40.613 40.800 -0.029 0.000 0.948 68 D HN 0.609 nan 8.370 nan 0.000 0.460 69 T N 0.036 114.558 114.554 -0.053 0.000 3.148 69 T HA 0.243 4.592 4.350 -0.000 0.000 0.253 69 T C 1.733 176.382 174.700 -0.084 0.000 1.134 69 T CA 0.486 62.527 62.100 -0.099 0.000 1.051 69 T CB 0.423 69.201 68.868 -0.150 0.000 0.959 69 T HN 0.129 nan 8.240 nan 0.000 0.525 70 A N 3.041 125.846 122.820 -0.025 0.000 1.862 70 A HA 0.055 4.375 4.320 -0.000 0.000 0.211 70 A C 2.377 180.009 177.584 0.079 0.000 1.220 70 A CA 0.560 52.605 52.037 0.012 0.000 0.616 70 A CB -0.340 18.670 19.000 0.017 0.000 0.878 70 A HN 0.524 nan 8.150 nan 0.000 0.453 71 R N 0.152 120.725 120.500 0.123 0.000 2.120 71 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 71 R C 2.226 178.654 176.300 0.214 0.000 1.123 71 R CA 1.356 57.642 56.100 0.310 0.000 0.975 71 R CB -0.572 29.879 30.300 0.251 0.000 0.866 71 R HN 0.536 nan 8.270 nan 0.000 0.446 72 R N 1.679 122.212 120.500 0.055 0.000 2.126 72 R HA -0.150 4.190 4.340 -0.000 0.000 0.224 72 R C 2.213 178.544 176.300 0.051 0.000 1.128 72 R CA 1.973 58.069 56.100 -0.006 0.000 0.895 72 R CB -0.570 29.696 30.300 -0.056 0.000 0.817 72 R HN 0.266 nan 8.270 nan 0.000 0.435 73 L N 0.997 122.241 121.223 0.036 0.000 1.991 73 L HA -0.293 4.047 4.340 -0.000 0.000 0.221 73 L C 2.716 179.679 176.870 0.154 0.000 1.079 73 L CA 1.776 56.670 54.840 0.090 0.000 0.778 73 L CB -0.725 41.363 42.059 0.048 0.000 0.893 73 L HN 0.378 nan 8.230 nan 0.000 0.437 74 L N -0.904 120.430 121.223 0.185 0.000 2.137 74 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 74 L C 2.850 180.050 176.870 0.551 0.000 1.085 74 L CA 1.318 56.312 54.840 0.256 0.000 0.760 74 L CB -0.598 41.584 42.059 0.206 0.000 0.893 74 L HN 0.257 nan 8.230 nan 0.000 0.434 75 R N -0.484 120.330 120.500 0.523 0.000 2.075 75 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 75 R C 2.351 178.744 176.300 0.154 0.000 1.126 75 R CA 1.377 57.602 56.100 0.209 0.000 0.963 75 R CB -0.219 29.930 30.300 -0.251 0.000 0.858 75 R HN 0.487 nan 8.270 nan 0.000 0.435 76 Q N -0.075 119.806 119.800 0.136 0.000 2.002 76 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 76 Q C 1.934 178.003 176.000 0.116 0.000 0.988 76 Q CA 1.883 57.757 55.803 0.118 0.000 0.843 76 Q CB -0.174 28.661 28.738 0.161 0.000 0.908 76 Q HN 0.333 nan 8.270 nan 0.000 0.420 77 A N 0.546 123.438 122.820 0.119 0.000 2.248 77 A HA 0.151 4.471 4.320 -0.000 0.000 0.210 77 A C 1.101 178.763 177.584 0.130 0.000 1.174 77 A CA 0.590 52.675 52.037 0.080 0.000 0.750 77 A CB -1.000 18.023 19.000 0.040 0.000 0.780 77 A HN 0.466 nan 8.150 nan 0.000 0.478 78 G N -0.269 108.679 108.800 0.247 0.000 2.137 78 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.241 78 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.241 78 G C 0.607 175.683 174.900 0.294 0.000 0.689 78 G CA 0.267 45.638 45.100 0.452 0.000 1.099 78 G HN 0.741 nan 8.290 nan 0.000 0.332 79 V N 1.358 121.265 119.914 -0.012 0.000 2.867 79 V HA -0.160 3.960 4.120 -0.000 0.000 0.260 79 V C 2.322 178.218 176.094 -0.331 0.000 1.099 79 V CA 2.209 64.303 62.300 -0.344 0.000 1.122 79 V CB -0.901 30.524 31.823 -0.663 0.000 0.708 79 V HN 0.614 nan 8.190 nan 0.000 0.490 80 F N 0.133 120.091 119.950 0.012 0.000 2.135 80 F HA 0.211 4.738 4.527 -0.000 0.000 0.280 80 F C 1.694 177.498 175.800 0.008 0.000 1.109 80 F CA -0.398 57.607 58.000 0.009 0.000 1.163 80 F CB -1.260 37.743 39.000 0.005 0.000 1.062 80 F HN -0.171 nan 8.300 nan 0.000 0.496 81 R N 2.800 123.481 120.500 0.301 0.000 1.379 81 R HA -0.191 4.149 4.340 -0.000 0.000 0.158 81 R C -0.000 176.357 176.300 0.096 0.000 0.371 81 R CA 0.028 56.214 56.100 0.143 0.000 0.294 81 R CB -0.984 29.382 30.300 0.111 0.000 1.725 81 R HN 0.425 nan 8.270 nan 0.000 0.582 82 Q N 1.888 121.742 119.800 0.091 0.000 2.837 82 Q HA 0.053 4.393 4.340 -0.000 0.000 0.235 82 Q C -0.818 175.207 176.000 0.043 0.000 1.348 82 Q CA 0.214 56.052 55.803 0.059 0.000 0.990 82 Q CB 0.187 28.959 28.738 0.056 0.000 1.570 82 Q HN 0.515 nan 8.270 nan 0.000 0.575 83 E N 0.000 120.222 120.200 0.036 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.416 56.400 0.026 0.000 0.976 83 E CB 0.000 29.714 29.700 0.023 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440