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 2xte_1_B DATA FIRST_RESID 2 DATA SEQUENCE SITSDEVNFL VYRYLQESGF SHSAFTFGIE SHISQSNING TLVPPAALIS DATA SEQUENCE ILQKGLQYVE AEISIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 3 I N 4.212 124.779 120.570 -0.005 0.000 2.500 3 I HA 0.739 4.910 4.170 0.002 0.000 0.286 3 I C 0.249 176.371 176.117 0.009 0.000 1.063 3 I CA 0.294 61.593 61.300 -0.001 0.000 1.062 3 I CB 0.684 38.683 38.000 -0.001 0.000 1.223 3 I HN 0.822 nan 8.210 nan 0.000 0.435 4 T N 3.251 117.811 114.554 0.011 0.000 2.795 4 T HA 0.164 4.515 4.350 0.002 0.000 0.314 4 T C 1.438 176.157 174.700 0.032 0.000 1.069 4 T CA 0.598 62.708 62.100 0.017 0.000 1.071 4 T CB 0.878 69.754 68.868 0.013 0.000 0.988 4 T HN 0.909 nan 8.240 nan 0.000 0.543 5 S N 0.862 116.582 115.700 0.033 0.000 2.365 5 S HA -0.193 4.278 4.470 0.002 0.000 0.221 5 S C 1.605 176.247 174.600 0.070 0.000 1.037 5 S CA 1.936 60.163 58.200 0.046 0.000 1.060 5 S CB -0.978 62.243 63.200 0.035 0.000 0.974 5 S HN 0.827 nan 8.310 nan 0.000 0.427 6 D N 1.101 121.539 120.400 0.062 0.000 2.154 6 D HA -0.172 4.469 4.640 0.002 0.000 0.190 6 D C 1.920 178.300 176.300 0.133 0.000 1.003 6 D CA 1.575 55.628 54.000 0.088 0.000 0.849 6 D CB -0.841 39.993 40.800 0.058 0.000 0.942 6 D HN 0.601 nan 8.370 nan 0.000 0.446 7 E N 0.028 120.280 120.200 0.087 0.000 2.048 7 E HA -0.210 4.141 4.350 0.002 0.000 0.202 7 E C 2.193 178.878 176.600 0.142 0.000 1.021 7 E CA 1.443 57.897 56.400 0.089 0.000 0.825 7 E CB -0.285 29.438 29.700 0.039 0.000 0.756 7 E HN 0.133 nan 8.360 nan 0.000 0.454 8 V N 1.594 121.575 119.914 0.111 0.000 2.287 8 V HA -0.295 3.826 4.120 0.002 0.000 0.248 8 V C 1.713 177.911 176.094 0.174 0.000 1.053 8 V CA 2.218 64.585 62.300 0.111 0.000 1.027 8 V CB -0.473 31.391 31.823 0.068 0.000 0.646 8 V HN 0.277 nan 8.190 nan 0.000 0.447 9 N N -0.019 118.811 118.700 0.218 0.000 2.021 9 N HA -0.259 4.482 4.740 0.002 0.000 0.198 9 N C 1.707 177.457 175.510 0.400 0.000 1.041 9 N CA 2.473 55.735 53.050 0.354 0.000 0.862 9 N CB -0.908 37.739 38.487 0.265 0.000 1.048 9 N HN 0.654 nan 8.380 nan 0.000 0.427 10 F N 1.595 121.661 119.950 0.194 0.000 2.091 10 F HA -0.184 4.344 4.527 0.001 0.000 0.299 10 F C 2.239 178.170 175.800 0.219 0.000 1.103 10 F CA 1.098 59.215 58.000 0.194 0.000 1.228 10 F CB -0.216 38.843 39.000 0.099 0.000 0.984 10 F HN 0.015 nan 8.300 nan 0.000 0.477 11 L N -0.220 121.249 121.223 0.410 0.000 2.051 11 L HA -0.270 4.071 4.340 0.002 0.000 0.214 11 L C 2.362 179.330 176.870 0.163 0.000 1.076 11 L CA 1.777 56.776 54.840 0.265 0.000 0.758 11 L CB -1.404 40.754 42.059 0.166 0.000 0.890 11 L HN 0.129 nan 8.230 nan 0.000 0.433 12 V N -1.473 118.507 119.914 0.110 0.000 2.283 12 V HA -0.314 3.807 4.120 0.002 0.000 0.243 12 V C 2.223 178.301 176.094 -0.027 0.000 1.039 12 V CA 1.486 63.769 62.300 -0.029 0.000 1.016 12 V CB -1.022 30.651 31.823 -0.250 0.000 0.650 12 V HN 0.327 nan 8.190 nan 0.000 0.449 13 Y N 1.681 121.952 120.300 -0.049 0.000 2.062 13 Y HA -0.321 4.230 4.550 0.001 0.000 0.276 13 Y C 2.811 178.661 175.900 -0.083 0.000 1.189 13 Y CA 2.070 60.173 58.100 0.006 0.000 1.130 13 Y CB -0.243 38.223 38.460 0.009 0.000 0.959 13 Y HN 0.039 nan 8.280 nan 0.000 0.499 14 R N -0.519 119.951 120.500 -0.050 0.000 2.097 14 R HA -0.268 4.073 4.340 0.002 0.000 0.236 14 R C 2.174 178.442 176.300 -0.052 0.000 1.135 14 R CA 2.058 58.118 56.100 -0.065 0.000 0.934 14 R CB -1.918 28.428 30.300 0.076 0.000 0.846 14 R HN 0.593 nan 8.270 nan 0.000 0.431 15 Y N 1.740 121.995 120.300 -0.075 0.000 2.181 15 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 15 Y C 2.196 178.064 175.900 -0.054 0.000 1.179 15 Y CA 1.687 59.751 58.100 -0.060 0.000 1.179 15 Y CB -0.410 37.999 38.460 -0.084 0.000 0.973 15 Y HN -0.014 nan 8.280 nan 0.000 0.519 16 L N -0.270 120.866 121.223 -0.145 0.000 2.005 16 L HA -0.249 4.092 4.340 0.002 0.000 0.207 16 L C 2.630 179.405 176.870 -0.159 0.000 1.072 16 L CA 1.759 56.511 54.840 -0.148 0.000 0.744 16 L CB -0.781 41.187 42.059 -0.151 0.000 0.895 16 L HN 0.197 nan 8.230 nan 0.000 0.433 17 Q N -0.044 119.592 119.800 -0.273 0.000 2.045 17 Q HA -0.267 4.074 4.340 0.002 0.000 0.206 17 Q C 2.168 178.066 176.000 -0.171 0.000 0.991 17 Q CA 2.012 57.673 55.803 -0.237 0.000 0.851 17 Q CB -0.229 28.340 28.738 -0.281 0.000 0.911 17 Q HN 0.561 nan 8.270 nan 0.000 0.418 18 E N 0.150 120.249 120.200 -0.168 0.000 2.072 18 E HA -0.092 4.259 4.350 0.002 0.000 0.191 18 E C 1.909 178.404 176.600 -0.174 0.000 0.985 18 E CA 1.075 57.394 56.400 -0.135 0.000 0.801 18 E CB 0.021 29.666 29.700 -0.092 0.000 0.750 18 E HN 0.086 nan 8.360 nan 0.000 0.452 19 S N -0.523 115.022 115.700 -0.257 0.000 2.607 19 S HA 0.099 4.570 4.470 0.002 0.000 0.224 19 S C 0.982 175.391 174.600 -0.319 0.000 0.969 19 S CA 0.543 58.588 58.200 -0.259 0.000 0.927 19 S CB 0.378 63.384 63.200 -0.324 0.000 0.772 19 S HN 0.506 nan 8.310 nan 0.000 0.533 20 G N 1.366 110.013 108.800 -0.255 0.000 2.298 20 G HA2 -0.258 3.703 3.960 0.002 0.000 0.287 20 G HA3 -0.258 3.703 3.960 0.002 0.000 0.287 20 G C -0.138 174.504 174.900 -0.430 0.000 1.075 20 G CA -0.390 44.531 45.100 -0.297 0.000 0.960 20 G HN 0.483 nan 8.290 nan 0.000 0.502 21 F N 0.934 120.772 119.950 -0.187 0.000 2.611 21 F HA 0.432 4.959 4.527 0.001 0.000 0.321 21 F C 1.685 177.418 175.800 -0.111 0.000 1.208 21 F CA 0.305 58.229 58.000 -0.127 0.000 1.249 21 F CB 1.037 39.970 39.000 -0.112 0.000 1.514 21 F HN 0.192 nan 8.300 nan 0.000 0.561 22 S N -0.261 115.385 115.700 -0.090 0.000 2.423 22 S HA -0.151 4.320 4.470 0.002 0.000 0.231 22 S C 2.215 176.790 174.600 -0.041 0.000 1.014 22 S CA 1.049 59.177 58.200 -0.120 0.000 0.965 22 S CB -0.200 62.864 63.200 -0.227 0.000 0.785 22 S HN 0.511 nan 8.310 nan 0.000 0.495 23 H N 0.826 119.937 119.070 0.068 0.000 2.299 23 H HA 0.059 4.616 4.556 0.001 0.000 0.302 23 H C 2.596 178.035 175.328 0.184 0.000 1.078 23 H CA 1.648 57.747 56.048 0.085 0.000 1.323 23 H CB -0.812 28.980 29.762 0.050 0.000 1.381 23 H HN 0.335 nan 8.280 nan 0.000 0.498 24 S N 0.855 116.732 115.700 0.294 0.000 2.348 24 S HA -0.129 4.342 4.470 0.002 0.000 0.221 24 S C 2.506 177.252 174.600 0.244 0.000 1.033 24 S CA 0.936 59.280 58.200 0.240 0.000 1.010 24 S CB -0.501 62.794 63.200 0.158 0.000 0.891 24 S HN 0.551 nan 8.310 nan 0.000 0.442 25 A N 1.671 124.583 122.820 0.153 0.000 1.894 25 A HA -0.263 4.058 4.320 0.002 0.000 0.220 25 A C 1.917 179.634 177.584 0.222 0.000 1.237 25 A CA 2.276 54.343 52.037 0.051 0.000 0.660 25 A CB -1.285 17.641 19.000 -0.122 0.000 0.835 25 A HN 0.532 nan 8.150 nan 0.000 0.461 26 F N 1.255 121.272 119.950 0.111 0.000 2.095 26 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 26 F C 2.503 178.404 175.800 0.169 0.000 1.104 26 F CA 2.596 60.684 58.000 0.146 0.000 1.232 26 F CB -0.639 38.430 39.000 0.115 0.000 0.987 26 F HN 0.257 nan 8.300 nan 0.000 0.475 27 T N 0.689 115.471 114.554 0.381 0.000 2.668 27 T HA -0.228 4.123 4.350 0.002 0.000 0.262 27 T C 1.672 176.444 174.700 0.120 0.000 1.045 27 T CA 1.544 63.786 62.100 0.236 0.000 1.152 27 T CB -1.074 67.972 68.868 0.297 0.000 0.864 27 T HN 0.396 nan 8.240 nan 0.000 0.419 28 F N 2.448 122.444 119.950 0.077 0.000 2.192 28 F HA -0.049 4.480 4.527 0.003 0.000 0.301 28 F C 2.302 178.138 175.800 0.060 0.000 1.079 28 F CA 1.124 59.161 58.000 0.060 0.000 1.303 28 F CB -0.866 38.187 39.000 0.089 0.000 1.024 28 F HN 0.180 nan 8.300 nan 0.000 0.494 29 G N 0.272 109.160 108.800 0.146 0.000 2.476 29 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 29 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 29 G C 1.758 176.494 174.900 -0.274 0.000 1.164 29 G CA 1.720 46.813 45.100 -0.012 0.000 0.768 29 G HN 0.335 nan 8.290 nan 0.000 0.560 30 I N 0.149 120.568 120.570 -0.252 0.000 2.480 30 I HA 0.079 4.250 4.170 0.002 0.000 0.251 30 I C 2.476 178.461 176.117 -0.221 0.000 1.124 30 I CA 1.125 62.296 61.300 -0.214 0.000 1.444 30 I CB -0.564 37.301 38.000 -0.226 0.000 1.098 30 I HN 0.488 nan 8.210 nan 0.000 0.428 31 E N 1.146 121.176 120.200 -0.283 0.000 2.110 31 E HA -0.197 4.154 4.350 0.002 0.000 0.193 31 E C 1.881 178.099 176.600 -0.637 0.000 0.988 31 E CA 1.538 57.730 56.400 -0.346 0.000 0.804 31 E CB -0.059 29.520 29.700 -0.203 0.000 0.745 31 E HN 0.688 nan 8.360 nan 0.000 0.458 32 S N -0.109 115.148 115.700 -0.737 0.000 2.618 32 S HA 0.028 4.499 4.470 0.002 0.000 0.242 32 S C -0.256 174.048 174.600 -0.494 0.000 0.972 32 S CA -0.443 57.318 58.200 -0.732 0.000 1.004 32 S CB -0.216 62.325 63.200 -1.099 0.000 0.778 32 S HN 0.278 nan 8.310 nan 0.000 0.459 33 H N -0.159 118.756 119.070 -0.258 0.000 2.315 33 H HA -0.137 4.420 4.556 0.002 0.000 0.326 33 H C 1.355 176.566 175.328 -0.196 0.000 0.994 33 H CA 0.683 56.617 56.048 -0.190 0.000 1.105 33 H CB -2.413 27.274 29.762 -0.125 0.000 1.537 33 H HN 0.502 nan 8.280 nan 0.000 0.384 34 I N 0.395 120.838 120.570 -0.211 0.000 2.493 34 I HA -0.227 3.944 4.170 0.002 0.000 0.254 34 I C 2.203 178.217 176.117 -0.171 0.000 1.160 34 I CA 1.557 62.697 61.300 -0.267 0.000 1.445 34 I CB -0.576 37.051 38.000 -0.623 0.000 1.086 34 I HN 0.722 nan 8.210 nan 0.000 0.433 35 S N -0.881 114.734 115.700 -0.141 0.000 2.447 35 S HA -0.212 4.259 4.470 0.002 0.000 0.233 35 S C 1.728 176.310 174.600 -0.030 0.000 1.006 35 S CA 0.858 59.011 58.200 -0.077 0.000 0.957 35 S CB -0.537 62.621 63.200 -0.070 0.000 0.773 35 S HN 0.656 nan 8.310 nan 0.000 0.507 36 Q N 1.435 121.220 119.800 -0.026 0.000 2.482 36 Q HA 0.336 4.677 4.340 0.002 0.000 0.209 36 Q C 0.291 176.290 176.000 -0.002 0.000 0.961 36 Q CA -0.013 55.781 55.803 -0.016 0.000 0.945 36 Q CB -0.024 28.700 28.738 -0.023 0.000 1.012 36 Q HN 0.415 nan 8.270 nan 0.000 0.515 37 S N -0.055 115.655 115.700 0.016 0.000 2.565 37 S HA 0.158 4.629 4.470 0.002 0.000 0.274 37 S C 0.178 174.775 174.600 -0.006 0.000 1.309 37 S CA -0.486 57.731 58.200 0.028 0.000 1.043 37 S CB 0.432 63.696 63.200 0.106 0.000 0.939 37 S HN 0.324 nan 8.310 nan 0.000 0.504 38 N N 1.500 120.182 118.700 -0.030 0.000 2.484 38 N HA 0.164 4.905 4.740 0.002 0.000 0.245 38 N C -0.742 174.701 175.510 -0.112 0.000 1.184 38 N CA -0.019 52.998 53.050 -0.055 0.000 0.884 38 N CB 0.042 38.504 38.487 -0.042 0.000 1.182 38 N HN 0.248 nan 8.380 nan 0.000 0.493 39 I N 0.294 120.752 120.570 -0.186 0.000 2.385 39 I HA 0.157 4.328 4.170 0.002 0.000 0.294 39 I C 0.443 176.368 176.117 -0.320 0.000 0.988 39 I CA -1.335 59.729 61.300 -0.393 0.000 1.265 39 I CB 1.213 38.630 38.000 -0.973 0.000 1.388 39 I HN 0.321 nan 8.210 nan 0.000 0.480 40 N N 3.380 121.923 118.700 -0.261 0.000 2.406 40 N HA 0.186 4.927 4.740 0.002 0.000 0.251 40 N C 1.265 176.675 175.510 -0.166 0.000 1.069 40 N CA 0.193 53.151 53.050 -0.154 0.000 0.947 40 N CB 1.516 39.953 38.487 -0.083 0.000 1.111 40 N HN 0.917 nan 8.380 nan 0.000 0.497 41 G N 1.337 110.117 108.800 -0.034 0.000 2.422 41 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 41 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 41 G C 1.378 176.363 174.900 0.141 0.000 1.140 41 G CA 1.162 46.381 45.100 0.199 0.000 0.775 41 G HN 0.647 nan 8.290 nan 0.000 0.545 42 T N -0.878 113.724 114.554 0.080 0.000 3.155 42 T HA 0.143 4.494 4.350 0.002 0.000 0.264 42 T C 1.926 176.647 174.700 0.036 0.000 1.160 42 T CA 0.617 62.752 62.100 0.058 0.000 1.075 42 T CB -0.155 68.738 68.868 0.042 0.000 0.921 42 T HN 0.191 nan 8.240 nan 0.000 0.533 43 L N 0.487 121.720 121.223 0.017 0.000 2.731 43 L HA 0.409 4.750 4.340 0.002 0.000 0.240 43 L C 0.006 176.883 176.870 0.012 0.000 1.120 43 L CA -0.209 54.631 54.840 -0.000 0.000 0.913 43 L CB 0.921 42.959 42.059 -0.035 0.000 1.213 43 L HN 0.108 nan 8.230 nan 0.000 0.515 44 V N 2.009 121.954 119.914 0.052 0.000 2.339 44 V HA 0.207 4.328 4.120 0.002 0.000 0.261 44 V C -1.883 174.278 176.094 0.113 0.000 1.058 44 V CA -1.486 60.874 62.300 0.100 0.000 0.897 44 V CB 0.224 32.188 31.823 0.235 0.000 1.052 44 V HN 0.065 nan 8.190 nan 0.000 0.480 45 P HA 0.108 nan 4.420 nan 0.000 0.267 45 P C -2.467 174.885 177.300 0.086 0.000 1.195 45 P CA -0.552 62.589 63.100 0.069 0.000 0.773 45 P CB -0.141 31.590 31.700 0.052 0.000 0.837 46 P HA 0.141 nan 4.420 nan 0.000 0.274 46 P C -0.363 176.980 177.300 0.070 0.000 1.246 46 P CA 0.082 63.223 63.100 0.067 0.000 0.795 46 P CB 0.162 31.890 31.700 0.047 0.000 1.006 47 A N 0.310 123.176 122.820 0.077 0.000 2.704 47 A HA -0.187 4.134 4.320 0.002 0.000 0.299 47 A C 1.661 179.305 177.584 0.100 0.000 1.507 47 A CA 1.065 53.159 52.037 0.095 0.000 0.776 47 A CB -2.122 16.922 19.000 0.074 0.000 1.027 47 A HN 0.610 nan 8.150 nan 0.000 0.475 48 A N -0.691 122.198 122.820 0.114 0.000 1.841 48 A HA 0.036 4.357 4.320 0.002 0.000 0.216 48 A C 2.025 179.661 177.584 0.086 0.000 1.199 48 A CA 1.976 54.077 52.037 0.107 0.000 0.621 48 A CB -0.500 18.588 19.000 0.148 0.000 0.835 48 A HN 1.576 nan 8.150 nan 0.000 0.445 49 L N -0.063 121.217 121.223 0.094 0.000 1.973 49 L HA -0.166 4.175 4.340 0.002 0.000 0.208 49 L C 2.635 179.505 176.870 0.001 0.000 1.073 49 L CA 2.159 57.017 54.840 0.030 0.000 0.746 49 L CB -0.423 41.626 42.059 -0.018 0.000 0.891 49 L HN 0.368 nan 8.230 nan 0.000 0.433 50 I N -0.330 120.253 120.570 0.022 0.000 2.121 50 I HA -0.362 3.809 4.170 0.002 0.000 0.243 50 I C 2.902 179.029 176.117 0.017 0.000 1.047 50 I CA 1.765 63.075 61.300 0.016 0.000 1.308 50 I CB -2.330 35.732 38.000 0.103 0.000 1.015 50 I HN 0.751 nan 8.210 nan 0.000 0.410 51 S N -0.095 115.626 115.700 0.035 0.000 2.406 51 S HA -0.108 4.362 4.470 0.002 0.000 0.228 51 S C 2.085 176.694 174.600 0.015 0.000 1.020 51 S CA 1.244 59.460 58.200 0.027 0.000 0.965 51 S CB -0.784 62.437 63.200 0.034 0.000 0.798 51 S HN 0.454 nan 8.310 nan 0.000 0.488 52 I N 1.158 121.735 120.570 0.012 0.000 2.315 52 I HA -0.001 4.170 4.170 0.002 0.000 0.248 52 I C 2.489 178.600 176.117 -0.009 0.000 1.117 52 I CA 0.671 61.972 61.300 0.001 0.000 1.404 52 I CB -1.362 36.639 38.000 0.002 0.000 1.071 52 I HN 0.368 nan 8.210 nan 0.000 0.419 53 L N 0.026 121.240 121.223 -0.016 0.000 1.970 53 L HA -0.258 4.083 4.340 0.002 0.000 0.212 53 L C 2.615 179.482 176.870 -0.004 0.000 1.071 53 L CA 2.224 57.051 54.840 -0.022 0.000 0.751 53 L CB -1.238 40.793 42.059 -0.045 0.000 0.889 53 L HN 0.308 nan 8.230 nan 0.000 0.432 54 Q N -0.275 119.526 119.800 0.002 0.000 2.118 54 Q HA -0.261 4.080 4.340 0.002 0.000 0.211 54 Q C 2.172 178.185 176.000 0.022 0.000 0.998 54 Q CA 1.983 57.793 55.803 0.012 0.000 0.872 54 Q CB -0.150 28.598 28.738 0.016 0.000 0.925 54 Q HN 0.282 nan 8.270 nan 0.000 0.414 55 K N -1.083 119.328 120.400 0.019 0.000 2.097 55 K HA -0.044 4.277 4.320 0.002 0.000 0.205 55 K C 2.018 178.646 176.600 0.047 0.000 1.050 55 K CA 1.102 57.406 56.287 0.028 0.000 0.938 55 K CB -0.648 31.857 32.500 0.008 0.000 0.718 55 K HN 0.434 nan 8.250 nan 0.000 0.442 56 G N 1.688 110.505 108.800 0.028 0.000 2.446 56 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 56 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 56 G C 1.545 176.507 174.900 0.102 0.000 1.168 56 G CA 0.523 45.654 45.100 0.052 0.000 0.771 56 G HN 0.174 nan 8.290 nan 0.000 0.551 57 L N 0.138 121.397 121.223 0.060 0.000 2.141 57 L HA 0.018 4.359 4.340 0.002 0.000 0.209 57 L C 2.985 179.890 176.870 0.058 0.000 1.094 57 L CA 1.708 56.578 54.840 0.050 0.000 0.763 57 L CB -0.352 41.722 42.059 0.025 0.000 0.908 57 L HN 0.281 nan 8.230 nan 0.000 0.437 58 Q N -2.207 117.634 119.800 0.070 0.000 2.084 58 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 58 Q C 2.059 178.117 176.000 0.096 0.000 0.978 58 Q CA 1.998 57.842 55.803 0.068 0.000 0.844 58 Q CB -0.360 28.417 28.738 0.066 0.000 0.898 58 Q HN 0.560 nan 8.270 nan 0.000 0.426 59 Y N 0.319 120.618 120.300 -0.002 0.000 2.315 59 Y HA -0.241 4.311 4.550 0.002 0.000 0.288 59 Y C 1.798 177.697 175.900 -0.003 0.000 1.154 59 Y CA 0.870 58.969 58.100 -0.002 0.000 1.229 59 Y CB -0.024 38.435 38.460 -0.002 0.000 0.980 59 Y HN -0.104 nan 8.280 nan 0.000 0.540 60 V N 0.266 120.213 119.914 0.055 0.000 2.216 60 V HA -0.318 3.803 4.120 0.002 0.000 0.243 60 V C 2.124 178.177 176.094 -0.068 0.000 1.044 60 V CA 2.364 64.649 62.300 -0.025 0.000 0.995 60 V CB -0.698 31.137 31.823 0.018 0.000 0.633 60 V HN 0.344 nan 8.190 nan 0.000 0.446 61 E N 0.436 120.619 120.200 -0.028 0.000 2.070 61 E HA -0.254 4.096 4.350 0.002 0.000 0.197 61 E C 2.147 178.716 176.600 -0.051 0.000 1.004 61 E CA 1.609 57.991 56.400 -0.030 0.000 0.805 61 E CB -0.405 29.290 29.700 -0.008 0.000 0.744 61 E HN 0.599 nan 8.360 nan 0.000 0.451 62 A N 0.731 123.512 122.820 -0.064 0.000 2.067 62 A HA -0.128 4.193 4.320 0.002 0.000 0.217 62 A C 1.774 179.284 177.584 -0.124 0.000 1.156 62 A CA 0.798 52.790 52.037 -0.074 0.000 0.683 62 A CB -0.112 18.860 19.000 -0.047 0.000 0.808 62 A HN 0.123 nan 8.150 nan 0.000 0.455 63 E N -0.803 119.276 120.200 -0.201 0.000 2.481 63 E HA -0.008 4.343 4.350 0.002 0.000 0.195 63 E C 1.352 177.875 176.600 -0.128 0.000 1.047 63 E CA 0.446 56.715 56.400 -0.218 0.000 0.867 63 E CB 0.005 29.494 29.700 -0.352 0.000 0.858 63 E HN 0.517 nan 8.360 nan 0.000 0.513 64 I N -0.258 120.255 120.570 -0.095 0.000 2.927 64 I HA -0.100 4.071 4.170 0.002 0.000 0.268 64 I C 2.396 178.485 176.117 -0.047 0.000 1.153 64 I CA 1.092 62.355 61.300 -0.061 0.000 1.459 64 I CB -0.028 37.944 38.000 -0.047 0.000 1.149 64 I HN 0.259 nan 8.210 nan 0.000 0.443 65 S N 1.188 116.860 115.700 -0.046 0.000 2.496 65 S HA -0.089 4.382 4.470 0.002 0.000 0.224 65 S C 2.067 176.648 174.600 -0.032 0.000 0.996 65 S CA 0.908 59.088 58.200 -0.033 0.000 0.927 65 S CB -0.887 62.297 63.200 -0.026 0.000 0.774 65 S HN 0.658 nan 8.310 nan 0.000 0.524 66 I N -0.550 119.995 120.570 -0.041 0.000 2.439 66 I HA 0.208 4.379 4.170 0.002 0.000 0.251 66 I C 0.765 176.864 176.117 -0.030 0.000 1.139 66 I CA -0.088 61.190 61.300 -0.036 0.000 1.438 66 I CB -2.155 35.819 38.000 -0.044 0.000 1.085 66 I HN 0.345 nan 8.210 nan 0.000 0.427 67 N N 0.000 118.680 118.700 -0.034 0.000 1.763 67 N HA 0.000 4.741 4.740 0.002 0.000 0.220 67 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 67 N CB 0.000 38.469 38.487 -0.029 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667