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 1s1i_1_X DATA FIRST_RESID 2 DATA SEQUENCE AGVKAYELRT KSKEQLASQL VDLKKELAEL KVQKLSRPSL PKIKTVRKSI DATA SEQUENCE ACVLTVINE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 G N -2.105 106.702 108.800 0.011 0.000 2.055 3 G HA2 0.277 4.237 3.960 0.000 0.000 0.160 3 G HA3 0.277 4.237 3.960 0.000 0.000 0.160 3 G C 1.305 176.217 174.900 0.020 0.000 1.087 3 G CA 1.796 46.904 45.100 0.013 0.000 1.269 3 G HN 2.125 nan 8.290 nan 0.000 0.461 4 V N -0.370 119.557 119.914 0.022 0.000 2.255 4 V HA 0.202 4.322 4.120 0.000 0.000 0.247 4 V C 1.057 177.178 176.094 0.045 0.000 1.051 4 V CA 3.020 65.339 62.300 0.031 0.000 1.018 4 V CB -1.529 30.309 31.823 0.025 0.000 0.641 4 V HN 2.629 nan 8.190 nan 0.000 0.445 5 K N -0.030 120.394 120.400 0.041 0.000 7.219 5 K HA -0.103 4.217 4.320 0.000 0.000 0.683 5 K C -0.484 176.165 176.600 0.081 0.000 2.548 5 K CA 1.061 57.381 56.287 0.054 0.000 1.868 5 K CB -2.164 30.366 32.500 0.050 0.000 1.932 5 K HN 1.614 nan 8.250 nan 0.000 0.297 6 A N 3.536 126.398 122.820 0.070 0.000 2.666 6 A HA 0.449 4.769 4.320 0.000 0.000 0.301 6 A C 0.237 177.896 177.584 0.125 0.000 1.470 6 A CA 0.588 52.664 52.037 0.066 0.000 1.159 6 A CB -0.710 18.312 19.000 0.037 0.000 1.116 6 A HN 1.089 nan 8.150 nan 0.000 0.548 7 Y N 0.558 120.858 120.300 -0.000 0.000 3.213 7 Y HA 0.104 4.654 4.550 -0.000 0.000 0.208 7 Y C 1.518 177.418 175.900 -0.000 0.000 1.044 7 Y CA 0.527 58.627 58.100 -0.000 0.000 1.520 7 Y CB 0.252 38.712 38.460 -0.000 0.000 1.447 7 Y HN 0.484 nan 8.280 nan 0.000 0.393 8 E N 1.676 121.955 120.200 0.132 0.000 2.077 8 E HA -0.053 4.297 4.350 0.000 0.000 0.193 8 E C 0.428 177.000 176.600 -0.047 0.000 0.989 8 E CA 1.017 57.443 56.400 0.043 0.000 0.800 8 E CB -0.253 29.502 29.700 0.091 0.000 0.746 8 E HN 0.412 nan 8.360 nan 0.000 0.452 9 L N 0.544 121.754 121.223 -0.022 0.000 2.453 9 L HA 0.148 4.488 4.340 0.000 0.000 0.261 9 L C 1.777 178.597 176.870 -0.083 0.000 1.179 9 L CA -0.040 54.777 54.840 -0.038 0.000 0.813 9 L CB 0.591 42.643 42.059 -0.012 0.000 1.110 9 L HN 0.175 nan 8.230 nan 0.000 0.466 10 R N -0.305 120.150 120.500 -0.075 0.000 3.733 10 R HA -0.251 4.089 4.340 0.000 0.000 0.375 10 R C 1.527 177.749 176.300 -0.129 0.000 0.588 10 R CA 1.976 58.023 56.100 -0.089 0.000 1.567 10 R CB -1.434 28.814 30.300 -0.088 0.000 1.933 10 R HN 0.840 nan 8.270 nan 0.000 0.396 11 T N 0.521 114.961 114.554 -0.191 0.000 2.896 11 T HA 0.040 4.390 4.350 0.000 0.000 0.263 11 T C 0.548 175.180 174.700 -0.113 0.000 1.050 11 T CA 1.325 63.303 62.100 -0.204 0.000 1.140 11 T CB 0.042 68.728 68.868 -0.303 0.000 0.877 11 T HN 0.205 nan 8.240 nan 0.000 0.457 12 K N 2.721 123.070 120.400 -0.085 0.000 2.319 12 K HA 0.273 4.593 4.320 0.000 0.000 0.265 12 K C 0.472 177.047 176.600 -0.041 0.000 1.000 12 K CA -0.146 56.111 56.287 -0.050 0.000 0.943 12 K CB 0.704 33.184 32.500 -0.033 0.000 0.950 12 K HN 0.390 nan 8.250 nan 0.000 0.485 13 S N 0.915 116.597 115.700 -0.030 0.000 2.600 13 S HA 0.135 4.605 4.470 0.000 0.000 0.265 13 S C 0.730 175.318 174.600 -0.020 0.000 1.325 13 S CA -0.401 57.785 58.200 -0.024 0.000 1.002 13 S CB 0.870 64.059 63.200 -0.018 0.000 0.921 13 S HN 0.501 nan 8.310 nan 0.000 0.554 14 K N 0.902 121.292 120.400 -0.017 0.000 2.057 14 K HA -0.155 4.165 4.320 0.000 0.000 0.207 14 K C 2.217 178.810 176.600 -0.011 0.000 1.049 14 K CA 1.790 58.069 56.287 -0.014 0.000 0.931 14 K CB -0.311 32.182 32.500 -0.012 0.000 0.714 14 K HN 0.888 nan 8.250 nan 0.000 0.440 15 E N 1.068 121.262 120.200 -0.010 0.000 2.110 15 E HA -0.262 4.088 4.350 0.000 0.000 0.193 15 E C 2.021 178.616 176.600 -0.007 0.000 0.988 15 E CA 1.219 57.615 56.400 -0.008 0.000 0.804 15 E CB -0.250 29.447 29.700 -0.007 0.000 0.745 15 E HN 0.136 nan 8.360 nan 0.000 0.458 16 Q N 0.126 119.921 119.800 -0.009 0.000 2.124 16 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 16 Q C 2.049 178.044 176.000 -0.008 0.000 0.977 16 Q CA 1.197 56.995 55.803 -0.008 0.000 0.850 16 Q CB -0.304 28.427 28.738 -0.011 0.000 0.901 16 Q HN 0.423 nan 8.270 nan 0.000 0.429 17 L N -0.094 121.123 121.223 -0.010 0.000 2.046 17 L HA 0.063 4.403 4.340 0.000 0.000 0.208 17 L C 0.446 177.312 176.870 -0.006 0.000 1.077 17 L CA 1.861 56.696 54.840 -0.010 0.000 0.747 17 L CB -1.385 40.667 42.059 -0.012 0.000 0.896 17 L HN 0.238 nan 8.230 nan 0.000 0.432 18 A N -0.007 122.810 122.820 -0.006 0.000 3.056 18 A HA 0.473 4.793 4.320 0.000 0.000 0.274 18 A C 0.180 177.762 177.584 -0.003 0.000 1.661 18 A CA 0.436 52.470 52.037 -0.004 0.000 1.363 18 A CB -0.427 18.571 19.000 -0.004 0.000 1.139 18 A HN 0.428 nan 8.150 nan 0.000 0.598 19 S N 0.342 116.040 115.700 -0.003 0.000 2.714 19 S HA 0.323 4.793 4.470 0.000 0.000 0.284 19 S C -0.159 174.441 174.600 -0.001 0.000 1.019 19 S CA -0.004 58.196 58.200 -0.002 0.000 0.856 19 S CB 0.331 63.529 63.200 -0.002 0.000 1.075 19 S HN 0.805 nan 8.310 nan 0.000 0.455 20 Q N 0.436 120.237 119.800 0.001 0.000 2.406 20 Q HA -0.236 4.104 4.340 0.000 0.000 0.236 20 Q C 0.649 176.650 176.000 0.001 0.000 0.799 20 Q CA 1.591 57.395 55.803 0.002 0.000 1.286 20 Q CB -1.960 26.779 28.738 0.002 0.000 1.615 20 Q HN 0.858 nan 8.270 nan 0.000 0.621 21 L N -5.305 115.918 121.223 0.000 0.000 3.174 21 L HA 0.412 4.752 4.340 0.000 0.000 0.283 21 L C 0.965 177.835 176.870 0.000 0.000 1.187 21 L CA -0.085 54.756 54.840 0.000 0.000 1.018 21 L CB 0.597 42.655 42.059 -0.001 0.000 1.433 21 L HN 0.014 nan 8.230 nan 0.000 0.593 22 V N -0.425 119.489 119.914 0.001 0.000 3.562 22 V HA 0.154 4.274 4.120 0.000 0.000 0.270 22 V C 1.475 177.570 176.094 0.001 0.000 1.418 22 V CA 0.930 63.231 62.300 0.001 0.000 1.033 22 V CB 0.660 32.483 31.823 0.000 0.000 0.820 22 V HN 0.268 nan 8.190 nan 0.000 0.441 23 D N 0.846 121.247 120.400 0.002 0.000 2.117 23 D HA 0.018 4.658 4.640 0.000 0.000 0.198 23 D C 0.630 176.931 176.300 0.003 0.000 0.982 23 D CA 1.027 55.029 54.000 0.002 0.000 0.828 23 D CB 0.046 40.848 40.800 0.003 0.000 0.967 23 D HN 0.252 nan 8.370 nan 0.000 0.464 24 L N 0.582 121.807 121.223 0.003 0.000 2.296 24 L HA 0.370 4.710 4.340 0.000 0.000 0.286 24 L C 0.743 177.614 176.870 0.002 0.000 1.023 24 L CA 0.078 54.920 54.840 0.003 0.000 0.812 24 L CB 1.568 43.629 42.059 0.004 0.000 1.223 24 L HN -0.035 nan 8.230 nan 0.000 0.421 25 K N 2.152 122.554 120.400 0.002 0.000 3.550 25 K HA -0.075 4.245 4.320 0.000 0.000 0.242 25 K C 1.164 177.765 176.600 0.001 0.000 2.412 25 K CA 0.940 57.228 56.287 0.001 0.000 1.360 25 K CB -0.439 32.062 32.500 0.001 0.000 2.565 25 K HN 0.301 nan 8.250 nan 0.000 0.328 26 K N 0.643 121.044 120.400 0.001 0.000 2.001 26 K HA -0.059 4.261 4.320 0.000 0.000 0.208 26 K C 0.137 176.738 176.600 0.002 0.000 1.048 26 K CA 1.539 57.827 56.287 0.001 0.000 0.932 26 K CB -0.124 32.377 32.500 0.001 0.000 0.715 26 K HN 0.094 nan 8.250 nan 0.000 0.437 27 E N 1.165 121.366 120.200 0.002 0.000 1.893 27 E HA 0.154 4.504 4.350 0.000 0.000 0.269 27 E C -0.236 176.366 176.600 0.002 0.000 1.129 27 E CA -0.134 56.267 56.400 0.002 0.000 0.904 27 E CB 0.213 29.915 29.700 0.003 0.000 1.077 27 E HN 0.193 nan 8.360 nan 0.000 0.407 28 L N 3.894 125.118 121.223 0.002 0.000 1.330 28 L HA 0.199 4.539 4.340 0.000 0.000 0.035 28 L C 1.220 178.091 176.870 0.002 0.000 1.662 28 L CA 1.161 56.002 54.840 0.002 0.000 1.030 28 L CB -1.003 41.057 42.059 0.002 0.000 1.949 28 L HN 0.238 nan 8.230 nan 0.000 0.407 29 A N 0.180 123.000 122.820 0.001 0.000 1.940 29 A HA -0.220 4.100 4.320 0.000 0.000 0.219 29 A C 1.979 179.564 177.584 0.001 0.000 1.176 29 A CA 2.276 54.313 52.037 0.001 0.000 0.631 29 A CB -0.817 18.184 19.000 0.001 0.000 0.814 29 A HN 0.695 nan 8.150 nan 0.000 0.446 30 E N -0.426 119.775 120.200 0.001 0.000 2.153 30 E HA -0.152 4.198 4.350 0.000 0.000 0.194 30 E C 1.915 178.516 176.600 0.001 0.000 0.988 30 E CA 0.968 57.369 56.400 0.001 0.000 0.811 30 E CB -0.179 29.522 29.700 0.001 0.000 0.746 30 E HN 0.644 nan 8.360 nan 0.000 0.466 31 L N 0.783 122.007 121.223 0.001 0.000 2.156 31 L HA -0.141 4.199 4.340 0.000 0.000 0.208 31 L C 2.610 179.481 176.870 0.001 0.000 1.095 31 L CA 1.044 55.885 54.840 0.001 0.000 0.770 31 L CB -0.223 41.837 42.059 0.002 0.000 0.914 31 L HN 0.067 nan 8.230 nan 0.000 0.439 32 K N 0.754 121.155 120.400 0.001 0.000 2.026 32 K HA -0.095 4.225 4.320 0.000 0.000 0.208 32 K C 0.817 177.417 176.600 0.001 0.000 1.048 32 K CA 1.455 57.743 56.287 0.001 0.000 0.929 32 K CB -0.712 31.789 32.500 0.001 0.000 0.713 32 K HN 0.297 nan 8.250 nan 0.000 0.439 33 V N 0.376 120.290 119.914 0.001 0.000 2.924 33 V HA 0.048 4.168 4.120 0.000 0.000 0.305 33 V C 0.848 176.942 176.094 0.001 0.000 1.073 33 V CA 0.424 62.724 62.300 0.001 0.000 1.098 33 V CB 0.968 32.792 31.823 0.001 0.000 1.000 33 V HN 0.722 nan 8.190 nan 0.000 0.484 34 Q N -0.340 119.461 119.800 0.001 0.000 2.305 34 Q HA -0.404 3.936 4.340 0.000 0.000 0.203 34 Q C 1.244 177.244 176.000 0.001 0.000 0.663 34 Q CA 2.004 57.807 55.803 0.001 0.000 1.389 34 Q CB -2.105 26.634 28.738 0.001 0.000 1.566 34 Q HN 0.922 nan 8.270 nan 0.000 0.755 35 K N 0.796 121.197 120.400 0.001 0.000 2.057 35 K HA -0.057 4.263 4.320 0.000 0.000 0.206 35 K C 1.621 178.222 176.600 0.001 0.000 1.050 35 K CA 1.495 57.782 56.287 0.001 0.000 0.935 35 K CB 0.017 32.517 32.500 0.001 0.000 0.715 35 K HN 0.285 nan 8.250 nan 0.000 0.439 36 L N 0.870 122.094 121.223 0.001 0.000 2.046 36 L HA -0.120 4.220 4.340 0.000 0.000 0.208 36 L C 2.549 179.419 176.870 0.001 0.000 1.077 36 L CA 1.591 56.431 54.840 0.001 0.000 0.747 36 L CB -1.104 40.955 42.059 0.001 0.000 0.896 36 L HN 0.197 nan 8.230 nan 0.000 0.432 37 S N -0.673 115.027 115.700 0.001 0.000 2.354 37 S HA -0.063 4.407 4.470 0.000 0.000 0.219 37 S C 1.022 175.622 174.600 0.001 0.000 1.035 37 S CA 1.073 59.273 58.200 0.001 0.000 1.037 37 S CB 0.080 63.281 63.200 0.001 0.000 0.956 37 S HN 0.264 nan 8.310 nan 0.000 0.428 38 R N 0.779 121.279 120.500 0.001 0.000 2.686 38 R HA 0.492 4.832 4.340 0.000 0.000 0.283 38 R C -3.041 173.260 176.300 0.001 0.000 0.978 38 R CA -2.106 53.994 56.100 0.001 0.000 0.897 38 R CB 1.609 31.909 30.300 0.001 0.000 1.192 38 R HN 0.240 nan 8.270 nan 0.000 0.457 39 P HA 0.132 nan 4.420 nan 0.000 0.276 39 P C -0.588 176.713 177.300 0.001 0.000 1.252 39 P CA -0.304 62.796 63.100 0.001 0.000 0.802 39 P CB 0.918 32.619 31.700 0.001 0.000 1.035 40 S N 0.620 116.321 115.700 0.001 0.000 2.578 40 S HA 0.653 5.123 4.470 0.000 0.000 0.301 40 S C -0.139 174.462 174.600 0.001 0.000 1.091 40 S CA -0.728 57.473 58.200 0.001 0.000 1.032 40 S CB 0.029 63.230 63.200 0.002 0.000 1.064 40 S HN 0.277 nan 8.310 nan 0.000 0.508 41 L N 0.471 121.695 121.223 0.001 0.000 2.793 41 L HA 0.785 5.125 4.340 0.000 0.000 0.242 41 L C -2.667 174.204 176.870 0.002 0.000 1.315 41 L CA -2.530 52.311 54.840 0.001 0.000 1.263 41 L CB -1.932 40.128 42.059 0.001 0.000 2.076 41 L HN 0.293 nan 8.230 nan 0.000 0.575 42 P HA 0.258 nan 4.420 nan 0.000 0.264 42 P C -0.597 176.704 177.300 0.002 0.000 1.229 42 P CA 0.604 63.705 63.100 0.002 0.000 0.780 42 P CB 0.635 32.336 31.700 0.002 0.000 0.808 43 K N 2.263 122.665 120.400 0.003 0.000 2.936 43 K HA 0.121 4.441 4.320 0.000 0.000 0.295 43 K C 0.072 176.674 176.600 0.003 0.000 2.816 43 K CA -0.630 55.659 56.287 0.003 0.000 1.509 43 K CB -0.392 32.109 32.500 0.002 0.000 3.074 43 K HN 0.150 nan 8.250 nan 0.000 0.344 44 I N 4.046 124.618 120.570 0.003 0.000 2.815 44 I HA 0.050 4.220 4.170 0.000 0.000 0.291 44 I C -0.363 175.756 176.117 0.003 0.000 1.209 44 I CA 0.626 61.927 61.300 0.002 0.000 1.431 44 I CB 0.122 38.123 38.000 0.002 0.000 1.351 44 I HN 0.352 nan 8.210 nan 0.000 0.585 45 K N 5.165 125.566 120.400 0.003 0.000 6.228 45 K HA -0.194 4.126 4.320 0.000 0.000 0.581 45 K C -0.168 176.434 176.600 0.003 0.000 1.437 45 K CA 1.152 57.441 56.287 0.003 0.000 1.549 45 K CB -1.383 31.119 32.500 0.003 0.000 1.807 45 K HN 1.105 nan 8.250 nan 0.000 0.358 46 T N 0.479 115.035 114.554 0.004 0.000 7.877 46 T HA -0.189 4.161 4.350 0.000 0.000 0.302 46 T C 1.047 175.750 174.700 0.005 0.000 2.092 46 T CA 0.557 62.660 62.100 0.005 0.000 3.564 46 T CB -1.131 67.740 68.868 0.005 0.000 1.241 46 T HN 0.421 nan 8.240 nan 0.000 0.284 47 V N 2.748 122.664 119.914 0.005 0.000 2.295 47 V HA 0.080 4.200 4.120 0.000 0.000 0.246 47 V C 1.331 177.428 176.094 0.004 0.000 1.049 47 V CA 2.015 64.317 62.300 0.004 0.000 1.024 47 V CB -0.355 31.470 31.823 0.004 0.000 0.648 47 V HN 0.438 nan 8.190 nan 0.000 0.447 48 R N 0.311 120.813 120.500 0.004 0.000 2.582 48 R HA 0.172 4.512 4.340 0.000 0.000 0.271 48 R C 1.253 177.555 176.300 0.004 0.000 1.078 48 R CA 0.778 56.880 56.100 0.003 0.000 1.127 48 R CB 1.156 31.457 30.300 0.003 0.000 1.038 48 R HN 0.726 nan 8.270 nan 0.000 0.500 49 K N -0.647 119.755 120.400 0.004 0.000 5.103 49 K HA -0.259 4.061 4.320 0.000 0.000 0.455 49 K C 1.144 177.747 176.600 0.006 0.000 0.360 49 K CA 2.069 58.359 56.287 0.005 0.000 1.953 49 K CB -2.083 30.420 32.500 0.006 0.000 0.621 49 K HN 0.442 nan 8.250 nan 0.000 0.595 50 S N 0.062 115.766 115.700 0.006 0.000 2.345 50 S HA 0.061 4.531 4.470 0.000 0.000 0.220 50 S C 1.746 176.350 174.600 0.006 0.000 1.031 50 S CA 1.242 59.446 58.200 0.008 0.000 0.996 50 S CB -0.345 62.860 63.200 0.008 0.000 0.882 50 S HN 0.445 nan 8.310 nan 0.000 0.445 51 I N 2.022 122.594 120.570 0.005 0.000 2.226 51 I HA -0.082 4.088 4.170 0.000 0.000 0.245 51 I C 2.431 178.549 176.117 0.003 0.000 1.100 51 I CA 1.679 62.981 61.300 0.003 0.000 1.374 51 I CB -1.622 36.380 38.000 0.003 0.000 1.057 51 I HN 0.377 nan 8.210 nan 0.000 0.413 52 A N 0.850 123.672 122.820 0.003 0.000 1.883 52 A HA -0.307 4.013 4.320 0.000 0.000 0.217 52 A C 2.668 180.253 177.584 0.003 0.000 1.186 52 A CA 2.154 54.193 52.037 0.003 0.000 0.624 52 A CB -1.530 17.472 19.000 0.003 0.000 0.822 52 A HN 0.741 nan 8.150 nan 0.000 0.444 53 C N -2.110 117.192 119.300 0.004 0.000 2.425 53 C HA -0.009 4.451 4.460 0.000 0.000 0.277 53 C C 2.372 177.363 174.990 0.002 0.000 1.280 53 C CA 0.771 59.792 59.018 0.004 0.000 1.744 53 C CB -1.610 26.134 27.740 0.008 0.000 1.989 53 C HN 0.358 nan 8.230 nan 0.000 0.491 54 V N 1.050 120.965 119.914 0.002 0.000 2.332 54 V HA -0.152 3.968 4.120 0.000 0.000 0.248 54 V C 2.577 178.670 176.094 -0.003 0.000 1.055 54 V CA 2.412 64.712 62.300 -0.001 0.000 1.038 54 V CB -0.668 31.154 31.823 -0.001 0.000 0.651 54 V HN 0.659 nan 8.190 nan 0.000 0.450 55 L N 1.039 122.261 121.223 -0.002 0.000 2.017 55 L HA -0.042 4.298 4.340 0.000 0.000 0.208 55 L C 1.841 178.709 176.870 -0.003 0.000 1.073 55 L CA 2.516 57.354 54.840 -0.002 0.000 0.745 55 L CB -0.980 41.078 42.059 -0.001 0.000 0.894 55 L HN 0.607 nan 8.230 nan 0.000 0.432 56 T N -2.506 112.047 114.554 -0.002 0.000 3.414 56 T HA 0.493 4.843 4.350 0.000 0.000 0.304 56 T C 0.400 175.098 174.700 -0.003 0.000 1.241 56 T CA 0.085 62.183 62.100 -0.002 0.000 1.076 56 T CB 0.245 69.113 68.868 -0.001 0.000 1.134 56 T HN 0.095 nan 8.240 nan 0.000 0.759 57 V N 2.739 122.650 119.914 -0.006 0.000 5.792 57 V HA 0.069 4.189 4.120 0.000 0.000 0.101 57 V C 2.014 178.101 176.094 -0.011 0.000 1.094 57 V CA 0.275 62.569 62.300 -0.010 0.000 0.923 57 V CB -0.753 31.063 31.823 -0.012 0.000 1.282 57 V HN 0.715 nan 8.190 nan 0.000 0.679 58 I N 0.248 120.812 120.570 -0.011 0.000 2.179 58 I HA -0.087 4.083 4.170 0.000 0.000 0.242 58 I C 1.154 177.266 176.117 -0.008 0.000 1.088 58 I CA 2.240 63.533 61.300 -0.011 0.000 1.357 58 I CB -0.275 37.720 38.000 -0.009 0.000 1.051 58 I HN 0.473 nan 8.210 nan 0.000 0.409 59 N N 2.713 121.409 118.700 -0.006 0.000 2.719 59 N HA 0.097 4.837 4.740 0.000 0.000 0.243 59 N C -0.471 175.036 175.510 -0.005 0.000 1.104 59 N CA -0.214 52.833 53.050 -0.005 0.000 0.981 59 N CB 0.472 38.956 38.487 -0.004 0.000 1.290 59 N HN 0.601 nan 8.380 nan 0.000 0.513 60 E N 0.000 120.197 120.200 -0.005 0.000 0.000 60 E HA 0.000 4.350 4.350 0.000 0.000 0.000 60 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 60 E CB 0.000 29.696 29.700 -0.007 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000