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 3nrt_1_B DATA FIRST_RESID 7 DATA SEQUENCE DYIPEPXDLS LVDLPESLIQ LSERIAENVH EVWAKARIDE GWTYGEKRDD DATA SEQUENCE IHKKHPCLVP YDELPEEEKE YDRNTAXNTI KXVKKLGFRI EKED 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.383 176.300 0.138 0.000 2.045 7 D CA 0.000 54.048 54.000 0.080 0.000 0.868 7 D CB 0.000 40.840 40.800 0.067 0.000 0.688 8 Y N 2.873 123.178 120.300 0.008 0.000 2.383 8 Y HA 0.584 5.134 4.550 0.000 0.000 0.344 8 Y C -0.889 175.017 175.900 0.009 0.000 0.986 8 Y CA -0.802 57.303 58.100 0.009 0.000 1.175 8 Y CB 0.185 38.651 38.460 0.010 0.000 1.152 8 Y HN -0.122 nan 8.280 nan 0.000 0.511 9 I N 9.458 129.860 120.570 -0.279 0.000 2.411 9 I HA 0.326 4.497 4.170 0.000 0.000 0.284 9 I C -2.285 173.549 176.117 -0.472 0.000 1.012 9 I CA -2.107 58.967 61.300 -0.377 0.000 1.119 9 I CB 1.466 39.384 38.000 -0.138 0.000 1.261 9 I HN 0.516 nan 8.210 nan 0.000 0.448 10 P HA 0.103 nan 4.420 nan 0.000 0.268 10 P C -0.483 176.741 177.300 -0.127 0.000 1.204 10 P CA -0.004 62.901 63.100 -0.326 0.000 0.768 10 P CB 0.605 32.154 31.700 -0.252 0.000 0.842 11 E N 2.432 122.610 120.200 -0.036 0.000 3.666 11 E HA 0.172 4.522 4.350 0.000 0.000 0.230 11 E C -1.586 175.018 176.600 0.006 0.000 1.235 11 E CA -1.306 55.086 56.400 -0.015 0.000 1.096 11 E CB 0.224 29.923 29.700 -0.000 0.000 1.287 11 E HN 0.464 nan 8.360 nan 0.000 0.406 15 L N 2.228 123.450 121.223 -0.002 0.000 2.700 15 L HA 0.129 4.469 4.340 0.000 0.000 0.234 15 L C 2.187 179.054 176.870 -0.004 0.000 1.156 15 L CA 0.315 55.154 54.840 -0.001 0.000 0.946 15 L CB -0.029 42.027 42.059 -0.004 0.000 1.216 15 L HN 0.370 nan 8.230 nan 0.000 0.493 16 S N 0.322 116.019 115.700 -0.004 0.000 2.400 16 S HA -0.161 4.309 4.470 0.000 0.000 0.232 16 S C 1.530 176.128 174.600 -0.003 0.000 1.025 16 S CA 1.042 59.239 58.200 -0.005 0.000 0.993 16 S CB -0.237 62.960 63.200 -0.005 0.000 0.808 16 S HN 0.369 nan 8.310 nan 0.000 0.478 17 L N 1.531 122.753 121.223 -0.001 0.000 2.628 17 L HA 0.404 4.744 4.340 0.000 0.000 0.229 17 L C -0.052 176.819 176.870 0.002 0.000 1.137 17 L CA 0.039 54.879 54.840 -0.000 0.000 0.909 17 L CB 0.343 42.402 42.059 0.000 0.000 1.137 17 L HN 0.125 nan 8.230 nan 0.000 0.470 18 V N 0.433 120.348 119.914 0.002 0.000 2.572 18 V HA 0.008 4.128 4.120 0.000 0.000 0.291 18 V C 0.048 176.144 176.094 0.003 0.000 1.039 18 V CA -0.419 61.884 62.300 0.005 0.000 1.055 18 V CB 1.148 32.975 31.823 0.008 0.000 0.969 18 V HN 0.249 nan 8.190 nan 0.000 0.482 19 D N 5.156 125.560 120.400 0.006 0.000 2.359 19 D HA 0.440 5.081 4.640 0.000 0.000 0.230 19 D C -0.506 175.797 176.300 0.006 0.000 1.118 19 D CA -0.247 53.756 54.000 0.004 0.000 0.844 19 D CB 0.670 41.473 40.800 0.004 0.000 1.059 19 D HN 0.406 nan 8.370 nan 0.000 0.493 20 L N 4.442 125.667 121.223 0.002 0.000 2.344 20 L HA 0.530 4.870 4.340 0.000 0.000 0.272 20 L C -1.860 175.011 176.870 0.001 0.000 1.035 20 L CA -2.208 52.633 54.840 0.002 0.000 0.807 20 L CB 1.536 43.593 42.059 -0.003 0.000 1.237 20 L HN 0.390 nan 8.230 nan 0.000 0.442 21 P HA -0.003 nan 4.420 nan 0.000 0.268 21 P C 0.278 177.577 177.300 -0.001 0.000 1.204 21 P CA -0.045 63.056 63.100 0.001 0.000 0.768 21 P CB 0.634 32.336 31.700 0.002 0.000 0.842 22 E N 2.398 122.597 120.200 -0.001 0.000 2.153 22 E HA -0.205 4.145 4.350 0.000 0.000 0.194 22 E C 1.517 178.116 176.600 -0.003 0.000 0.988 22 E CA 1.576 57.974 56.400 -0.002 0.000 0.811 22 E CB -0.100 29.599 29.700 -0.001 0.000 0.746 22 E HN 0.498 nan 8.360 nan 0.000 0.466 23 S N 0.096 115.795 115.700 -0.002 0.000 2.442 23 S HA -0.166 4.304 4.470 0.000 0.000 0.236 23 S C 1.862 176.459 174.600 -0.005 0.000 1.007 23 S CA 0.969 59.167 58.200 -0.003 0.000 0.965 23 S CB -0.121 63.078 63.200 -0.002 0.000 0.773 23 S HN 0.331 nan 8.310 nan 0.000 0.504 24 L N 1.069 122.289 121.223 -0.006 0.000 2.221 24 L HA 0.444 4.784 4.340 0.000 0.000 0.202 24 L C 2.083 178.946 176.870 -0.012 0.000 1.074 24 L CA 1.022 55.856 54.840 -0.010 0.000 0.795 24 L CB -0.589 41.465 42.059 -0.009 0.000 0.960 24 L HN 0.284 nan 8.230 nan 0.000 0.458 25 I N -0.356 120.208 120.570 -0.010 0.000 2.264 25 I HA -0.351 3.819 4.170 0.000 0.000 0.248 25 I C 2.311 178.424 176.117 -0.008 0.000 1.111 25 I CA 1.294 62.588 61.300 -0.010 0.000 1.382 25 I CB -0.402 37.593 38.000 -0.008 0.000 1.060 25 I HN 0.411 nan 8.210 nan 0.000 0.418 26 Q N 0.340 120.136 119.800 -0.006 0.000 2.297 26 Q HA -0.137 4.203 4.340 0.000 0.000 0.208 26 Q C 1.878 177.875 176.000 -0.006 0.000 0.981 26 Q CA 1.106 56.907 55.803 -0.004 0.000 0.876 26 Q CB -0.031 28.705 28.738 -0.003 0.000 0.921 26 Q HN 0.575 nan 8.270 nan 0.000 0.446 27 L N -0.659 120.558 121.223 -0.011 0.000 2.640 27 L HA 0.090 4.430 4.340 0.000 0.000 0.230 27 L C 1.953 178.808 176.870 -0.025 0.000 1.123 27 L CA -0.225 54.605 54.840 -0.017 0.000 0.900 27 L CB 0.160 42.207 42.059 -0.020 0.000 1.146 27 L HN 0.054 nan 8.230 nan 0.000 0.484 28 S N 0.424 116.113 115.700 -0.019 0.000 2.393 28 S HA -0.266 4.204 4.470 0.000 0.000 0.234 28 S C 1.942 176.525 174.600 -0.029 0.000 1.064 28 S CA 1.798 59.986 58.200 -0.021 0.000 1.088 28 S CB -0.058 63.137 63.200 -0.008 0.000 0.939 28 S HN 0.470 nan 8.310 nan 0.000 0.448 29 E N 0.189 120.380 120.200 -0.016 0.000 2.072 29 E HA -0.088 4.262 4.350 0.000 0.000 0.191 29 E C 2.427 178.947 176.600 -0.134 0.000 0.985 29 E CA 0.589 56.976 56.400 -0.022 0.000 0.801 29 E CB -0.151 29.574 29.700 0.042 0.000 0.750 29 E HN 0.350 nan 8.360 nan 0.000 0.452 30 R N 0.596 121.040 120.500 -0.093 0.000 2.083 30 R HA -0.108 4.232 4.340 0.000 0.000 0.237 30 R C 2.491 178.706 176.300 -0.141 0.000 1.137 30 R CA 0.942 56.975 56.100 -0.112 0.000 0.951 30 R CB -0.869 29.392 30.300 -0.063 0.000 0.851 30 R HN 0.278 nan 8.270 nan 0.000 0.434 31 I N 0.614 121.122 120.570 -0.104 0.000 2.179 31 I HA -0.236 3.934 4.170 0.000 0.000 0.242 31 I C 2.618 178.666 176.117 -0.116 0.000 1.088 31 I CA 1.375 62.621 61.300 -0.089 0.000 1.357 31 I CB -0.563 37.401 38.000 -0.060 0.000 1.051 31 I HN 0.101 nan 8.210 nan 0.000 0.409 32 A N 0.214 122.953 122.820 -0.136 0.000 1.940 32 A HA -0.273 4.047 4.320 0.000 0.000 0.219 32 A C 2.332 179.726 177.584 -0.316 0.000 1.176 32 A CA 1.933 53.893 52.037 -0.129 0.000 0.631 32 A CB -0.678 18.310 19.000 -0.019 0.000 0.814 32 A HN 0.508 nan 8.150 nan 0.000 0.446 33 E N -0.253 119.548 120.200 -0.666 0.000 2.051 33 E HA -0.273 4.077 4.350 0.000 0.000 0.192 33 E C 1.968 178.442 176.600 -0.210 0.000 0.991 33 E CA 1.505 57.421 56.400 -0.808 0.000 0.799 33 E CB -0.214 29.047 29.700 -0.731 0.000 0.748 33 E HN 0.661 nan 8.360 nan 0.000 0.449 34 N N -0.291 118.326 118.700 -0.138 0.000 2.166 34 N HA -0.139 4.601 4.740 0.000 0.000 0.186 34 N C 1.726 177.239 175.510 0.005 0.000 1.019 34 N CA 1.256 54.279 53.050 -0.044 0.000 0.856 34 N CB 0.037 38.497 38.487 -0.045 0.000 0.993 34 N HN -0.002 nan 8.380 nan 0.000 0.426 35 V N -0.156 119.762 119.914 0.007 0.000 2.358 35 V HA -0.208 3.912 4.120 0.000 0.000 0.246 35 V C 2.130 178.303 176.094 0.133 0.000 1.047 35 V CA 2.069 64.401 62.300 0.052 0.000 1.035 35 V CB -0.907 30.935 31.823 0.032 0.000 0.658 35 V HN 0.524 nan 8.190 nan 0.000 0.452 36 H N 0.552 119.668 119.070 0.076 0.000 2.352 36 H HA -0.165 4.391 4.556 0.000 0.000 0.299 36 H C 2.264 177.741 175.328 0.248 0.000 1.097 36 H CA 2.070 58.230 56.048 0.188 0.000 1.311 36 H CB 0.076 29.989 29.762 0.252 0.000 1.377 36 H HN 0.375 nan 8.280 nan 0.000 0.504 37 E N 0.070 120.315 120.200 0.075 0.000 2.051 37 E HA -0.120 4.230 4.350 0.000 0.000 0.192 37 E C 2.616 179.204 176.600 -0.020 0.000 0.991 37 E CA 1.176 57.581 56.400 0.007 0.000 0.799 37 E CB -0.456 29.274 29.700 0.049 0.000 0.748 37 E HN 0.398 nan 8.360 nan 0.000 0.449 38 V N 0.609 120.534 119.914 0.018 0.000 2.255 38 V HA -0.246 3.874 4.120 0.000 0.000 0.247 38 V C 2.098 178.196 176.094 0.006 0.000 1.051 38 V CA 2.026 64.331 62.300 0.009 0.000 1.018 38 V CB -0.751 31.089 31.823 0.028 0.000 0.641 38 V HN 0.391 nan 8.190 nan 0.000 0.445 39 W N 1.077 122.299 121.300 -0.130 0.000 2.321 39 W HA -0.276 4.385 4.660 0.001 0.000 0.306 39 W C 2.336 178.727 176.519 -0.214 0.000 1.217 39 W CA 2.436 59.682 57.345 -0.164 0.000 1.257 39 W CB -0.276 29.089 29.460 -0.158 0.000 1.145 39 W HN 0.196 nan 8.180 nan 0.000 0.509 40 A N -0.133 122.526 122.820 -0.268 0.000 1.975 40 A HA -0.071 4.249 4.320 0.000 0.000 0.215 40 A C 2.034 179.409 177.584 -0.347 0.000 1.170 40 A CA 1.442 53.187 52.037 -0.487 0.000 0.656 40 A CB -0.766 18.085 19.000 -0.249 0.000 0.821 40 A HN 0.350 nan 8.150 nan 0.000 0.449 41 K N 0.075 120.349 120.400 -0.209 0.000 2.057 41 K HA -0.080 4.240 4.320 0.000 0.000 0.206 41 K C 2.148 178.643 176.600 -0.174 0.000 1.050 41 K CA 1.187 57.389 56.287 -0.142 0.000 0.935 41 K CB -0.312 32.139 32.500 -0.082 0.000 0.715 41 K HN 0.334 nan 8.250 nan 0.000 0.439 42 A N 1.853 124.539 122.820 -0.223 0.000 1.858 42 A HA -0.162 4.159 4.320 0.000 0.000 0.216 42 A C 2.110 179.522 177.584 -0.287 0.000 1.190 42 A CA 1.291 53.195 52.037 -0.221 0.000 0.617 42 A CB -0.459 18.411 19.000 -0.217 0.000 0.827 42 A HN 0.238 nan 8.150 nan 0.000 0.443 43 R N -0.247 119.932 120.500 -0.535 0.000 2.081 43 R HA -0.021 4.319 4.340 0.000 0.000 0.235 43 R C 2.034 178.235 176.300 -0.164 0.000 1.131 43 R CA 1.409 57.167 56.100 -0.570 0.000 0.960 43 R CB -1.003 28.614 30.300 -1.138 0.000 0.856 43 R HN 0.659 nan 8.270 nan 0.000 0.436 44 I N 1.244 121.713 120.570 -0.168 0.000 2.286 44 I HA -0.254 3.916 4.170 0.000 0.000 0.248 44 I C 1.508 177.630 176.117 0.007 0.000 1.115 44 I CA 1.268 62.554 61.300 -0.022 0.000 1.392 44 I CB -0.377 37.600 38.000 -0.040 0.000 1.065 44 I HN 0.048 nan 8.210 nan 0.000 0.418 45 D N 0.959 121.341 120.400 -0.029 0.000 2.178 45 D HA -0.166 4.474 4.640 0.000 0.000 0.201 45 D C 1.528 177.841 176.300 0.022 0.000 0.980 45 D CA 1.153 55.146 54.000 -0.010 0.000 0.842 45 D CB -0.199 40.583 40.800 -0.030 0.000 0.948 45 D HN 0.430 nan 8.370 nan 0.000 0.472 46 E N -0.412 119.823 120.200 0.058 0.000 2.365 46 E HA 0.251 4.602 4.350 0.000 0.000 0.188 46 E C 1.005 177.689 176.600 0.139 0.000 1.102 46 E CA 0.137 56.606 56.400 0.116 0.000 0.927 46 E CB 0.089 29.899 29.700 0.183 0.000 1.073 46 E HN 0.267 nan 8.360 nan 0.000 0.467 47 G N 0.706 109.559 108.800 0.088 0.000 2.159 47 G HA2 -0.260 3.700 3.960 0.000 0.000 0.256 47 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 47 G C -0.265 174.634 174.900 -0.001 0.000 0.977 47 G CA -0.270 44.841 45.100 0.017 0.000 0.652 47 G HN 0.232 nan 8.290 nan 0.000 0.531 48 W N 1.441 122.709 121.300 -0.053 0.000 2.170 48 W HA 0.551 5.212 4.660 0.001 0.000 0.336 48 W C 1.117 177.627 176.519 -0.014 0.000 1.283 48 W CA 0.788 58.110 57.345 -0.039 0.000 1.224 48 W CB 0.885 30.292 29.460 -0.088 0.000 1.132 48 W HN 0.459 nan 8.180 nan 0.000 0.571 49 T N -0.593 114.100 114.554 0.232 0.000 2.887 49 T HA 0.383 4.733 4.350 0.000 0.000 0.292 49 T C -1.176 173.676 174.700 0.254 0.000 1.087 49 T CA -0.957 61.261 62.100 0.196 0.000 1.009 49 T CB 1.116 70.055 68.868 0.119 0.000 1.203 49 T HN 0.295 nan 8.240 nan 0.000 0.518 50 Y N 0.575 120.969 120.300 0.157 0.000 2.425 50 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 50 Y C 0.235 176.218 175.900 0.140 0.000 1.157 50 Y CA 0.528 58.731 58.100 0.172 0.000 1.372 50 Y CB 0.086 38.626 38.460 0.134 0.000 1.253 50 Y HN 1.090 nan 8.280 nan 0.000 0.536 51 G N 4.839 113.070 108.800 -0.948 0.000 2.719 51 G HA2 0.159 4.119 3.960 0.000 0.000 0.298 51 G HA3 0.159 4.119 3.960 0.000 0.000 0.298 51 G C -0.292 174.084 174.900 -0.874 0.000 1.411 51 G CA -0.539 44.112 45.100 -0.748 0.000 0.991 51 G HN 0.759 nan 8.290 nan 0.000 0.509 52 E N 0.109 120.026 120.200 -0.471 0.000 2.130 52 E HA -0.117 4.233 4.350 0.000 0.000 0.196 52 E C 0.560 177.080 176.600 -0.134 0.000 0.998 52 E CA 1.030 57.329 56.400 -0.168 0.000 0.806 52 E CB 0.118 29.818 29.700 -0.001 0.000 0.738 52 E HN 0.180 nan 8.360 nan 0.000 0.459 53 K N 0.810 121.132 120.400 -0.131 0.000 2.270 53 K HA 0.223 4.543 4.320 0.000 0.000 0.255 53 K C -0.742 175.803 176.600 -0.092 0.000 0.936 53 K CA -0.671 55.563 56.287 -0.088 0.000 0.809 53 K CB 1.584 34.054 32.500 -0.051 0.000 1.131 53 K HN -0.002 nan 8.250 nan 0.000 0.427 54 R N 2.181 122.621 120.500 -0.101 0.000 2.537 54 R HA -0.009 4.331 4.340 0.000 0.000 0.280 54 R C -0.856 175.449 176.300 0.009 0.000 1.058 54 R CA 0.648 56.696 56.100 -0.086 0.000 1.057 54 R CB 0.424 30.614 30.300 -0.184 0.000 0.973 54 R HN 0.553 nan 8.270 nan 0.000 0.438 55 D N 2.499 122.953 120.400 0.090 0.000 2.419 55 D HA 0.072 4.712 4.640 0.000 0.000 0.219 55 D C -0.387 175.934 176.300 0.035 0.000 1.349 55 D CA -0.453 53.585 54.000 0.063 0.000 0.964 55 D CB 1.106 41.935 40.800 0.049 0.000 1.463 55 D HN 0.488 nan 8.370 nan 0.000 0.573 56 D N 2.865 123.301 120.400 0.060 0.000 2.219 56 D HA -0.037 4.603 4.640 0.000 0.000 0.205 56 D C 1.928 178.120 176.300 -0.180 0.000 0.970 56 D CA 0.596 54.619 54.000 0.038 0.000 0.851 56 D CB 0.917 41.790 40.800 0.122 0.000 0.943 56 D HN 0.527 nan 8.370 nan 0.000 0.488 57 I N 0.437 120.889 120.570 -0.197 0.000 2.333 57 I HA -0.167 4.003 4.170 0.000 0.000 0.246 57 I C 1.851 177.668 176.117 -0.500 0.000 1.106 57 I CA 0.861 61.961 61.300 -0.333 0.000 1.411 57 I CB 0.001 37.785 38.000 -0.360 0.000 1.082 57 I HN 0.030 nan 8.210 nan 0.000 0.420 58 H N 1.377 120.315 119.070 -0.219 0.000 2.539 58 H HA 0.165 4.721 4.556 -0.000 0.000 0.269 58 H C -0.011 175.073 175.328 -0.406 0.000 0.980 58 H CA 0.098 56.001 56.048 -0.241 0.000 1.152 58 H CB 0.132 29.803 29.762 -0.152 0.000 1.407 58 H HN 0.182 nan 8.280 nan 0.000 0.564 59 K N 1.155 121.174 120.400 -0.636 0.000 3.419 59 K HA -0.185 4.135 4.320 0.000 0.000 0.272 59 K C -0.486 175.740 176.600 -0.624 0.000 0.973 59 K CA 0.338 55.714 56.287 -1.518 0.000 0.749 59 K CB -0.824 30.695 32.500 -1.634 0.000 1.403 59 K HN 0.065 nan 8.250 nan 0.000 0.456 60 K N 1.393 121.703 120.400 -0.149 0.000 2.274 60 K HA 0.398 4.718 4.320 0.000 0.000 0.262 60 K C -0.863 175.984 176.600 0.411 0.000 0.961 60 K CA -0.683 55.688 56.287 0.141 0.000 0.833 60 K CB 0.926 33.431 32.500 0.008 0.000 1.102 60 K HN 0.236 nan 8.250 nan 0.000 0.436 61 H N 4.260 123.519 119.070 0.315 0.000 2.782 61 H HA 0.246 4.802 4.556 0.000 0.000 0.347 61 H C -2.159 173.221 175.328 0.088 0.000 1.038 61 H CA -2.167 54.035 56.048 0.256 0.000 1.255 61 H CB 2.146 32.112 29.762 0.339 0.000 1.623 61 H HN 0.333 nan 8.280 nan 0.000 0.525 62 P HA -0.020 nan 4.420 nan 0.000 0.226 62 P C 0.983 178.556 177.300 0.456 0.000 1.153 62 P CA 0.640 63.803 63.100 0.106 0.000 0.777 62 P CB 0.126 31.850 31.700 0.040 0.000 0.794 63 C N -0.751 118.923 119.300 0.623 0.000 2.626 63 C HA 0.183 4.643 4.460 0.000 0.000 0.266 63 C C 1.464 176.832 174.990 0.629 0.000 1.317 63 C CA -0.214 59.099 59.018 0.492 0.000 1.716 63 C CB -1.879 26.008 27.740 0.244 0.000 1.819 63 C HN 0.142 nan 8.230 nan 0.000 0.578 64 L N 2.299 123.893 121.223 0.619 0.000 2.533 64 L HA 0.215 4.555 4.340 0.000 0.000 0.239 64 L C 0.166 177.290 176.870 0.425 0.000 1.376 64 L CA 0.157 55.287 54.840 0.482 0.000 1.240 64 L CB -0.858 41.409 42.059 0.346 0.000 1.487 64 L HN 0.246 nan 8.230 nan 0.000 0.419 65 V N -1.569 118.586 119.914 0.401 0.000 3.130 65 V HA 0.686 4.806 4.120 0.000 0.000 0.310 65 V C -2.659 173.613 176.094 0.296 0.000 1.158 65 V CA -2.758 59.683 62.300 0.235 0.000 1.029 65 V CB 1.678 33.576 31.823 0.124 0.000 1.057 65 V HN 0.053 nan 8.190 nan 0.000 0.436 66 P HA 0.059 nan 4.420 nan 0.000 0.265 66 P C 0.137 177.530 177.300 0.155 0.000 1.187 66 P CA 0.382 63.608 63.100 0.210 0.000 0.766 66 P CB 0.131 31.900 31.700 0.116 0.000 0.820 67 Y N 3.097 123.413 120.300 0.027 0.000 2.069 67 Y HA -0.363 4.186 4.550 -0.001 0.000 0.278 67 Y C 1.712 177.535 175.900 -0.127 0.000 1.175 67 Y CA 2.215 60.178 58.100 -0.228 0.000 1.134 67 Y CB -0.676 37.717 38.460 -0.111 0.000 0.965 67 Y HN 0.340 nan 8.280 nan 0.000 0.498 68 D N 0.124 120.543 120.400 0.033 0.000 2.280 68 D HA -0.189 4.451 4.640 0.000 0.000 0.206 68 D C 1.599 177.825 176.300 -0.123 0.000 0.988 68 D CA 1.737 55.710 54.000 -0.046 0.000 0.886 68 D CB -0.227 40.597 40.800 0.041 0.000 0.914 68 D HN 0.638 nan 8.370 nan 0.000 0.473 69 E N -0.452 119.683 120.200 -0.107 0.000 2.479 69 E HA 0.001 4.351 4.350 0.000 0.000 0.193 69 E C 0.245 176.776 176.600 -0.115 0.000 1.049 69 E CA -0.358 55.991 56.400 -0.085 0.000 0.870 69 E CB 0.504 30.180 29.700 -0.040 0.000 0.944 69 E HN 0.130 nan 8.360 nan 0.000 0.492 70 L N 2.491 123.579 121.223 -0.225 0.000 2.456 70 L HA 0.115 4.455 4.340 0.000 0.000 0.272 70 L C -2.058 174.707 176.870 -0.175 0.000 1.189 70 L CA -2.019 52.686 54.840 -0.224 0.000 0.846 70 L CB -0.395 41.408 42.059 -0.428 0.000 1.111 70 L HN -0.139 nan 8.230 nan 0.000 0.475 71 P HA -0.009 nan 4.420 nan 0.000 0.265 71 P C 0.486 177.724 177.300 -0.104 0.000 1.187 71 P CA -0.069 62.983 63.100 -0.080 0.000 0.766 71 P CB 0.552 32.224 31.700 -0.046 0.000 0.820 72 E N 2.718 122.869 120.200 -0.082 0.000 2.209 72 E HA -0.251 4.099 4.350 0.000 0.000 0.196 72 E C 1.520 178.089 176.600 -0.051 0.000 0.993 72 E CA 1.738 58.093 56.400 -0.075 0.000 0.819 72 E CB -0.274 29.398 29.700 -0.048 0.000 0.745 72 E HN 0.614 nan 8.360 nan 0.000 0.477 73 E N -0.321 119.858 120.200 -0.035 0.000 2.216 73 E HA -0.151 4.199 4.350 0.000 0.000 0.192 73 E C 1.519 178.125 176.600 0.010 0.000 0.988 73 E CA 0.752 57.147 56.400 -0.007 0.000 0.834 73 E CB -0.155 29.540 29.700 -0.007 0.000 0.772 73 E HN 0.181 nan 8.360 nan 0.000 0.479 74 E N 1.717 121.898 120.200 -0.032 0.000 2.107 74 E HA -0.080 4.271 4.350 0.000 0.000 0.191 74 E C 1.877 178.472 176.600 -0.007 0.000 0.982 74 E CA 0.817 57.198 56.400 -0.031 0.000 0.809 74 E CB -0.027 29.618 29.700 -0.093 0.000 0.756 74 E HN 0.351 nan 8.360 nan 0.000 0.459 75 K N 0.701 121.048 120.400 -0.090 0.000 2.097 75 K HA -0.101 4.219 4.320 0.000 0.000 0.205 75 K C 2.123 178.749 176.600 0.044 0.000 1.050 75 K CA 0.887 57.126 56.287 -0.079 0.000 0.938 75 K CB -0.009 32.368 32.500 -0.204 0.000 0.718 75 K HN 0.144 nan 8.250 nan 0.000 0.442 76 E N 0.062 120.281 120.200 0.032 0.000 2.051 76 E HA -0.232 4.118 4.350 0.000 0.000 0.192 76 E C 1.881 178.512 176.600 0.051 0.000 0.991 76 E CA 1.291 57.715 56.400 0.039 0.000 0.799 76 E CB -0.208 29.513 29.700 0.036 0.000 0.748 76 E HN 0.284 nan 8.360 nan 0.000 0.449 77 Y N 2.328 122.613 120.300 -0.025 0.000 2.081 77 Y HA -0.293 4.257 4.550 0.001 0.000 0.280 77 Y C 1.830 177.721 175.900 -0.015 0.000 1.163 77 Y CA 2.104 60.188 58.100 -0.027 0.000 1.135 77 Y CB -0.135 38.298 38.460 -0.045 0.000 0.970 77 Y HN -0.002 nan 8.280 nan 0.000 0.498 78 D N -0.452 119.999 120.400 0.084 0.000 2.117 78 D HA -0.148 4.492 4.640 0.000 0.000 0.197 78 D C 2.301 178.588 176.300 -0.022 0.000 0.987 78 D CA 1.427 55.453 54.000 0.043 0.000 0.829 78 D CB -0.303 40.606 40.800 0.182 0.000 0.961 78 D HN 0.401 nan 8.370 nan 0.000 0.460 79 R N 0.359 120.866 120.500 0.011 0.000 2.081 79 R HA -0.041 4.299 4.340 0.000 0.000 0.235 79 R C 1.892 178.151 176.300 -0.069 0.000 1.131 79 R CA 0.866 56.959 56.100 -0.011 0.000 0.960 79 R CB -0.205 30.107 30.300 0.019 0.000 0.856 79 R HN 0.162 nan 8.270 nan 0.000 0.436 80 N N -0.085 118.548 118.700 -0.112 0.000 2.188 80 N HA -0.097 4.644 4.740 0.000 0.000 0.184 80 N C 1.667 177.059 175.510 -0.196 0.000 1.018 80 N CA 1.475 54.438 53.050 -0.145 0.000 0.858 80 N CB -0.410 37.983 38.487 -0.157 0.000 0.989 80 N HN 0.157 nan 8.380 nan 0.000 0.426 81 T N 1.344 115.721 114.554 -0.295 0.000 2.708 81 T HA 0.012 4.362 4.350 0.000 0.000 0.266 81 T C 1.172 175.789 174.700 -0.139 0.000 1.037 81 T CA 1.017 62.958 62.100 -0.267 0.000 1.146 81 T CB -0.367 68.310 68.868 -0.319 0.000 0.865 81 T HN 0.369 nan 8.240 nan 0.000 0.435 85 T N 2.690 117.215 114.554 -0.048 0.000 2.652 85 T HA -0.013 4.337 4.350 0.000 0.000 0.267 85 T C 2.020 176.697 174.700 -0.039 0.000 1.039 85 T CA 1.418 63.493 62.100 -0.041 0.000 1.153 85 T CB -0.182 68.659 68.868 -0.046 0.000 0.863 85 T HN 0.191 nan 8.240 nan 0.000 0.428 86 I N 0.242 120.788 120.570 -0.040 0.000 2.286 86 I HA -0.084 4.086 4.170 0.000 0.000 0.248 86 I C 1.486 177.592 176.117 -0.018 0.000 1.115 86 I CA 0.980 62.259 61.300 -0.035 0.000 1.392 86 I CB -0.308 37.672 38.000 -0.033 0.000 1.065 86 I HN 0.144 nan 8.210 nan 0.000 0.418 90 K N 1.119 121.578 120.400 0.098 0.000 2.167 90 K HA -0.114 4.206 4.320 0.000 0.000 0.203 90 K C 1.934 178.595 176.600 0.101 0.000 1.052 90 K CA 1.840 58.195 56.287 0.114 0.000 0.956 90 K CB 0.111 32.648 32.500 0.062 0.000 0.735 90 K HN 0.274 nan 8.250 nan 0.000 0.451 91 K N 0.924 121.370 120.400 0.078 0.000 2.147 91 K HA -0.047 4.274 4.320 0.000 0.000 0.205 91 K C 1.413 178.057 176.600 0.074 0.000 1.049 91 K CA 1.181 57.503 56.287 0.059 0.000 0.936 91 K CB -0.047 32.478 32.500 0.042 0.000 0.722 91 K HN 0.171 nan 8.250 nan 0.000 0.446 92 L N -0.459 120.845 121.223 0.134 0.000 2.650 92 L HA 0.176 4.516 4.340 0.000 0.000 0.235 92 L C 0.749 177.672 176.870 0.089 0.000 1.149 92 L CA 0.399 55.334 54.840 0.158 0.000 0.887 92 L CB -0.161 42.055 42.059 0.262 0.000 1.021 92 L HN 0.543 nan 8.230 nan 0.000 0.441 93 G N -0.559 108.269 108.800 0.047 0.000 2.167 93 G HA2 -0.241 3.719 3.960 0.000 0.000 0.194 93 G HA3 -0.241 3.719 3.960 0.000 0.000 0.194 93 G C -0.244 174.450 174.900 -0.344 0.000 1.027 93 G CA -0.706 44.305 45.100 -0.148 0.000 0.717 93 G HN 0.130 nan 8.290 nan 0.000 0.501 94 F N 0.362 120.310 119.950 -0.003 0.000 2.469 94 F HA 0.657 5.183 4.527 -0.002 0.000 0.332 94 F C 1.045 176.843 175.800 -0.004 0.000 1.103 94 F CA -1.041 56.956 58.000 -0.004 0.000 0.979 94 F CB 1.261 40.259 39.000 -0.004 0.000 1.137 94 F HN -0.048 nan 8.300 nan 0.000 0.463 95 R N 2.922 123.510 120.500 0.146 0.000 2.491 95 R HA 0.547 4.887 4.340 0.000 0.000 0.283 95 R C -0.932 175.427 176.300 0.098 0.000 1.072 95 R CA -0.103 56.050 56.100 0.089 0.000 1.048 95 R CB 0.575 30.907 30.300 0.053 0.000 0.983 95 R HN 0.599 nan 8.270 nan 0.000 0.450 96 I N 2.711 123.319 120.570 0.062 0.000 2.468 96 I HA 0.296 4.466 4.170 0.000 0.000 0.285 96 I C -0.628 175.504 176.117 0.025 0.000 1.039 96 I CA -0.394 60.931 61.300 0.041 0.000 1.074 96 I CB 1.948 39.966 38.000 0.030 0.000 1.228 96 I HN 0.522 nan 8.210 nan 0.000 0.436 97 E N 4.597 124.809 120.200 0.020 0.000 2.356 97 E HA 0.340 4.690 4.350 0.000 0.000 0.275 97 E C -1.194 175.411 176.600 0.009 0.000 0.904 97 E CA -1.144 55.264 56.400 0.013 0.000 0.757 97 E CB 3.153 32.862 29.700 0.014 0.000 1.232 97 E HN 0.361 nan 8.360 nan 0.000 0.442 98 K N 1.741 122.145 120.400 0.005 0.000 2.401 98 K HA 0.065 4.385 4.320 0.000 0.000 0.278 98 K C -0.294 176.309 176.600 0.004 0.000 1.018 98 K CA 0.254 56.542 56.287 0.003 0.000 0.981 98 K CB 0.597 33.098 32.500 0.001 0.000 0.933 98 K HN 0.376 nan 8.250 nan 0.000 0.477 99 E N 1.707 121.909 120.200 0.003 0.000 2.376 99 E HA 0.068 4.418 4.350 0.000 0.000 0.254 99 E C -0.548 176.054 176.600 0.002 0.000 1.213 99 E CA -0.441 55.962 56.400 0.003 0.000 0.945 99 E CB 0.672 30.374 29.700 0.003 0.000 1.057 99 E HN 0.521 nan 8.360 nan 0.000 0.479 100 D N 0.000 120.401 120.400 0.002 0.000 6.856 100 D HA 0.000 4.640 4.640 0.000 0.000 0.175 100 D CA 0.000 54.001 54.000 0.002 0.000 0.868 100 D CB 0.000 40.801 40.800 0.002 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683