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 1r5x_1_A DATA FIRST_RESID -1 DATA SEQUENCE TLMKISRGLL KTILEAAKSA HPDEFIALLS GSKDVMDELI FLPXXXXXXX DATA SEQUENCE XXXXXXXXXX XMKVFGTVHS HPSPSCRPSE EDLSLFTRFG KYHIIVCYPY DATA SEQUENCE DENSWKCYNR KGEEVELEVV E 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 T HA 0.000 nan 4.350 nan 0.000 0.228 -1 T C 0.000 174.695 174.700 -0.008 0.000 1.109 -1 T CA 0.000 62.097 62.100 -0.006 0.000 1.349 -1 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 0 L N 2.523 123.744 121.223 -0.002 0.000 2.305 0 L HA 0.541 4.881 4.340 -0.001 0.000 0.281 0 L C 0.067 176.929 176.870 -0.014 0.000 1.085 0 L CA -0.611 54.233 54.840 0.006 0.000 0.813 0 L CB 0.827 42.896 42.059 0.016 0.000 1.157 0 L HN 0.536 nan 8.230 nan 0.000 0.436 1 M N 4.808 124.390 119.600 -0.031 0.000 2.260 1 M HA 0.083 4.563 4.480 -0.001 0.000 0.348 1 M C -0.575 175.665 176.300 -0.099 0.000 1.342 1 M CA 0.981 56.197 55.300 -0.140 0.000 1.040 1 M CB -0.132 32.246 32.600 -0.370 0.000 1.810 1 M HN 0.378 nan 8.290 nan 0.000 0.453 2 K N 4.599 124.944 120.400 -0.092 0.000 2.400 2 K HA 0.642 4.962 4.320 -0.001 0.000 0.246 2 K C -1.371 175.194 176.600 -0.058 0.000 0.995 2 K CA -0.964 55.298 56.287 -0.041 0.000 0.840 2 K CB 2.363 34.857 32.500 -0.010 0.000 1.293 2 K HN 0.770 nan 8.250 nan 0.000 0.445 3 I N 1.231 121.781 120.570 -0.034 0.000 2.433 3 I HA 0.186 4.355 4.170 -0.001 0.000 0.292 3 I C -0.136 175.950 176.117 -0.052 0.000 1.001 3 I CA -0.355 60.906 61.300 -0.065 0.000 1.119 3 I CB 1.634 39.561 38.000 -0.123 0.000 1.289 3 I HN 0.765 nan 8.210 nan 0.000 0.438 4 S N 6.963 122.630 115.700 -0.054 0.000 2.572 4 S HA 0.231 4.700 4.470 -0.001 0.000 0.279 4 S C 1.212 175.777 174.600 -0.059 0.000 1.341 4 S CA -0.481 57.693 58.200 -0.043 0.000 1.043 4 S CB 1.403 64.581 63.200 -0.038 0.000 0.887 4 S HN 0.754 nan 8.310 nan 0.000 0.516 5 R N 2.428 122.905 120.500 -0.039 0.000 2.091 5 R HA -0.091 4.248 4.340 -0.001 0.000 0.238 5 R C 2.462 178.728 176.300 -0.057 0.000 1.136 5 R CA 1.731 57.806 56.100 -0.041 0.000 0.959 5 R CB -1.476 28.814 30.300 -0.017 0.000 0.856 5 R HN 0.932 nan 8.270 nan 0.000 0.437 6 G N 1.064 109.836 108.800 -0.047 0.000 2.442 6 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.219 6 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.219 6 G C 1.416 176.278 174.900 -0.063 0.000 1.141 6 G CA 0.449 45.520 45.100 -0.047 0.000 0.763 6 G HN 0.255 nan 8.290 nan 0.000 0.554 7 L N 0.366 121.544 121.223 -0.075 0.000 2.056 7 L HA 0.140 4.480 4.340 -0.001 0.000 0.207 7 L C 2.552 179.340 176.870 -0.137 0.000 1.078 7 L CA 1.266 56.052 54.840 -0.090 0.000 0.749 7 L CB -0.543 41.459 42.059 -0.096 0.000 0.901 7 L HN 0.215 nan 8.230 nan 0.000 0.433 8 L N -0.389 120.723 121.223 -0.185 0.000 2.012 8 L HA -0.285 4.054 4.340 -0.001 0.000 0.210 8 L C 2.689 179.441 176.870 -0.196 0.000 1.073 8 L CA 2.090 56.760 54.840 -0.284 0.000 0.748 8 L CB -0.390 41.486 42.059 -0.306 0.000 0.891 8 L HN 0.430 nan 8.230 nan 0.000 0.431 9 K N -0.873 119.452 120.400 -0.125 0.000 2.032 9 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 9 K C 1.810 178.352 176.600 -0.096 0.000 1.048 9 K CA 2.152 58.385 56.287 -0.090 0.000 0.927 9 K CB -0.134 32.329 32.500 -0.061 0.000 0.712 9 K HN 0.264 nan 8.250 nan 0.000 0.441 10 T N 1.567 116.067 114.554 -0.088 0.000 2.788 10 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 10 T C 1.830 176.452 174.700 -0.130 0.000 1.044 10 T CA 1.398 63.450 62.100 -0.080 0.000 1.139 10 T CB -0.116 68.734 68.868 -0.030 0.000 0.867 10 T HN 0.210 nan 8.240 nan 0.000 0.454 11 I N 0.653 121.144 120.570 -0.133 0.000 2.202 11 I HA -0.125 4.044 4.170 -0.001 0.000 0.242 11 I C 2.272 178.266 176.117 -0.204 0.000 1.091 11 I CA 1.221 62.434 61.300 -0.146 0.000 1.368 11 I CB -0.374 37.569 38.000 -0.094 0.000 1.058 11 I HN 0.208 nan 8.210 nan 0.000 0.410 12 L N 0.359 121.493 121.223 -0.148 0.000 2.046 12 L HA -0.215 4.125 4.340 -0.001 0.000 0.208 12 L C 2.522 179.291 176.870 -0.168 0.000 1.077 12 L CA 1.542 56.323 54.840 -0.098 0.000 0.747 12 L CB -0.680 41.356 42.059 -0.038 0.000 0.896 12 L HN 0.306 nan 8.230 nan 0.000 0.432 13 E N 0.310 120.406 120.200 -0.173 0.000 2.072 13 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 13 E C 2.314 178.750 176.600 -0.273 0.000 0.985 13 E CA 1.118 57.410 56.400 -0.179 0.000 0.801 13 E CB -0.175 29.447 29.700 -0.130 0.000 0.750 13 E HN 0.500 nan 8.360 nan 0.000 0.452 14 A N 1.675 124.256 122.820 -0.398 0.000 1.930 14 A HA -0.059 4.261 4.320 -0.001 0.000 0.217 14 A C 2.412 179.584 177.584 -0.687 0.000 1.175 14 A CA 1.543 53.210 52.037 -0.616 0.000 0.627 14 A CB -0.542 17.812 19.000 -1.076 0.000 0.815 14 A HN 0.280 nan 8.150 nan 0.000 0.443 15 A N -0.078 122.348 122.820 -0.655 0.000 1.902 15 A HA -0.150 4.169 4.320 -0.001 0.000 0.217 15 A C 2.110 179.236 177.584 -0.762 0.000 1.181 15 A CA 1.766 53.482 52.037 -0.534 0.000 0.623 15 A CB -0.426 18.332 19.000 -0.402 0.000 0.818 15 A HN 0.526 nan 8.150 nan 0.000 0.443 16 K N -0.061 119.923 120.400 -0.693 0.000 2.057 16 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 16 K C 2.301 178.784 176.600 -0.195 0.000 1.049 16 K CA 1.584 57.589 56.287 -0.470 0.000 0.931 16 K CB -0.204 32.165 32.500 -0.219 0.000 0.714 16 K HN 0.432 nan 8.250 nan 0.000 0.440 17 S N 0.690 116.282 115.700 -0.181 0.000 2.402 17 S HA -0.089 4.381 4.470 -0.001 0.000 0.229 17 S C 2.016 176.597 174.600 -0.032 0.000 1.021 17 S CA 1.083 59.232 58.200 -0.086 0.000 0.974 17 S CB -0.047 63.092 63.200 -0.102 0.000 0.800 17 S HN 0.412 nan 8.310 nan 0.000 0.484 18 A N 0.902 123.693 122.820 -0.049 0.000 2.016 18 A HA 0.039 4.358 4.320 -0.001 0.000 0.217 18 A C 0.880 178.505 177.584 0.067 0.000 1.162 18 A CA 0.442 52.504 52.037 0.042 0.000 0.662 18 A CB -0.696 18.377 19.000 0.121 0.000 0.812 18 A HN 0.541 nan 8.150 nan 0.000 0.450 19 H N 1.190 120.247 119.070 -0.023 0.000 3.115 19 H HA 0.090 4.646 4.556 -0.001 0.000 0.324 19 H C -1.378 174.012 175.328 0.102 0.000 1.007 19 H CA -0.140 55.967 56.048 0.097 0.000 1.385 19 H CB 0.860 30.724 29.762 0.169 0.000 1.351 19 H HN 0.131 nan 8.280 nan 0.000 0.592 20 P HA 0.025 nan 4.420 nan 0.000 0.249 20 P C -0.625 176.563 177.300 -0.188 0.000 1.229 20 P CA 0.247 62.947 63.100 -0.666 0.000 0.788 20 P CB 0.522 31.955 31.700 -0.445 0.000 1.072 21 D N 0.791 121.163 120.400 -0.046 0.000 2.388 21 D HA 0.182 4.821 4.640 -0.001 0.000 0.254 21 D C 0.334 176.710 176.300 0.126 0.000 1.111 21 D CA -0.283 53.743 54.000 0.044 0.000 0.993 21 D CB 1.366 42.197 40.800 0.050 0.000 1.118 21 D HN 0.120 nan 8.370 nan 0.000 0.502 22 E N 0.149 120.442 120.200 0.155 0.000 2.301 22 E HA 0.233 4.583 4.350 -0.001 0.000 0.275 22 E C -0.640 176.101 176.600 0.236 0.000 1.030 22 E CA -0.470 56.062 56.400 0.220 0.000 0.852 22 E CB 1.149 30.993 29.700 0.240 0.000 1.060 22 E HN 0.236 nan 8.360 nan 0.000 0.401 23 F N 3.997 124.008 119.950 0.101 0.000 2.421 23 F HA 0.561 5.087 4.527 -0.001 0.000 0.337 23 F C -0.913 174.942 175.800 0.093 0.000 1.105 23 F CA -0.912 57.131 58.000 0.071 0.000 1.049 23 F CB 0.613 39.627 39.000 0.023 0.000 1.139 23 F HN 0.372 nan 8.300 nan 0.000 0.479 24 I N 5.278 125.390 120.570 -0.764 0.000 2.656 24 I HA 0.807 4.976 4.170 -0.001 0.000 0.292 24 I C -1.641 173.944 176.117 -0.887 0.000 1.144 24 I CA -0.463 60.408 61.300 -0.714 0.000 1.038 24 I CB 1.693 39.533 38.000 -0.268 0.000 1.244 24 I HN 0.948 nan 8.210 nan 0.000 0.420 25 A N 6.618 128.974 122.820 -0.773 0.000 2.564 25 A HA 0.722 5.042 4.320 -0.001 0.000 0.291 25 A C -2.127 175.226 177.584 -0.385 0.000 1.102 25 A CA -0.666 50.999 52.037 -0.619 0.000 0.660 25 A CB 1.323 19.807 19.000 -0.860 0.000 1.283 25 A HN 0.618 nan 8.150 nan 0.000 0.430 26 L N 0.332 121.374 121.223 -0.302 0.000 2.344 26 L HA 0.614 4.954 4.340 -0.001 0.000 0.272 26 L C -0.723 176.063 176.870 -0.140 0.000 1.035 26 L CA -0.636 54.096 54.840 -0.179 0.000 0.807 26 L CB 1.433 43.416 42.059 -0.126 0.000 1.237 26 L HN 0.608 nan 8.230 nan 0.000 0.442 27 L N 1.076 122.253 121.223 -0.077 0.000 2.331 27 L HA 0.672 5.011 4.340 -0.001 0.000 0.275 27 L C 0.016 176.804 176.870 -0.137 0.000 1.022 27 L CA -0.051 54.743 54.840 -0.077 0.000 0.812 27 L CB 1.892 43.945 42.059 -0.009 0.000 1.257 27 L HN 0.636 nan 8.230 nan 0.000 0.435 28 S N 0.096 115.618 115.700 -0.296 0.000 2.703 28 S HA 0.925 5.394 4.470 -0.001 0.000 0.273 28 S C -0.829 173.275 174.600 -0.826 0.000 1.178 28 S CA 0.169 57.927 58.200 -0.737 0.000 0.838 28 S CB 1.814 64.737 63.200 -0.462 0.000 1.178 28 S HN 1.029 nan 8.310 nan 0.000 0.494 29 G N 0.849 108.986 108.800 -1.104 0.000 2.336 29 G HA2 0.469 4.428 3.960 -0.001 0.000 0.286 29 G HA3 0.469 4.428 3.960 -0.001 0.000 0.286 29 G C -1.328 173.405 174.900 -0.280 0.000 1.269 29 G CA 0.256 45.063 45.100 -0.487 0.000 0.873 29 G HN 1.694 nan 8.290 nan 0.000 0.494 30 S N -0.503 115.217 115.700 0.033 0.000 2.557 30 S HA 0.770 5.240 4.470 -0.001 0.000 0.291 30 S C 0.248 174.956 174.600 0.180 0.000 1.116 30 S CA 0.585 58.854 58.200 0.116 0.000 0.992 30 S CB 2.201 65.423 63.200 0.037 0.000 1.028 30 S HN 1.329 nan 8.310 nan 0.000 0.484 31 K N 1.185 121.703 120.400 0.197 0.000 3.733 31 K HA -0.180 4.139 4.320 -0.001 0.000 0.163 31 K C -0.791 175.843 176.600 0.057 0.000 1.148 31 K CA 1.544 57.894 56.287 0.104 0.000 0.476 31 K CB -1.529 31.006 32.500 0.058 0.000 0.693 31 K HN 0.771 nan 8.250 nan 0.000 0.685 32 D N 1.131 121.545 120.400 0.022 0.000 2.559 32 D HA 0.260 4.900 4.640 -0.001 0.000 0.234 32 D C -0.941 175.345 176.300 -0.023 0.000 1.226 32 D CA 0.195 54.170 54.000 -0.042 0.000 0.830 32 D CB 0.827 41.604 40.800 -0.038 0.000 1.028 32 D HN 0.050 nan 8.370 nan 0.000 0.492 33 V N 1.433 121.382 119.914 0.059 0.000 2.569 33 V HA 0.269 4.388 4.120 -0.001 0.000 0.301 33 V C 0.073 176.235 176.094 0.113 0.000 1.044 33 V CA -0.616 61.712 62.300 0.046 0.000 0.874 33 V CB 2.412 34.250 31.823 0.024 0.000 1.002 33 V HN 0.037 nan 8.190 nan 0.000 0.424 34 M N 5.126 124.762 119.600 0.059 0.000 2.220 34 M HA 0.254 4.733 4.480 -0.001 0.000 0.343 34 M C -0.123 176.160 176.300 -0.029 0.000 1.470 34 M CA 0.120 55.451 55.300 0.052 0.000 1.161 34 M CB 0.350 32.943 32.600 -0.011 0.000 1.737 34 M HN 0.861 nan 8.290 nan 0.000 0.464 35 D N 1.221 121.586 120.400 -0.058 0.000 2.562 35 D HA 0.128 4.767 4.640 -0.001 0.000 0.246 35 D C -0.491 175.763 176.300 -0.076 0.000 1.347 35 D CA -0.178 53.785 54.000 -0.061 0.000 0.800 35 D CB 0.261 41.037 40.800 -0.041 0.000 1.111 35 D HN 0.429 nan 8.370 nan 0.000 0.508 36 E N 0.409 120.541 120.200 -0.114 0.000 2.210 36 E HA 0.504 4.853 4.350 -0.001 0.000 0.266 36 E C -1.317 175.227 176.600 -0.093 0.000 0.883 36 E CA -1.148 55.188 56.400 -0.108 0.000 0.761 36 E CB 2.696 32.297 29.700 -0.165 0.000 1.156 36 E HN -0.050 nan 8.360 nan 0.000 0.412 37 L N 4.158 125.358 121.223 -0.038 0.000 2.325 37 L HA 0.491 4.831 4.340 -0.001 0.000 0.281 37 L C -1.313 175.550 176.870 -0.011 0.000 1.004 37 L CA -0.414 54.397 54.840 -0.048 0.000 0.823 37 L CB 1.138 43.214 42.059 0.028 0.000 1.236 37 L HN 0.529 nan 8.230 nan 0.000 0.415 38 I N 5.334 125.840 120.570 -0.106 0.000 2.382 38 I HA 0.305 4.474 4.170 -0.001 0.000 0.286 38 I C -0.812 175.239 176.117 -0.110 0.000 1.002 38 I CA -0.455 60.828 61.300 -0.028 0.000 1.135 38 I CB 1.049 39.022 38.000 -0.044 0.000 1.288 38 I HN 0.378 nan 8.210 nan 0.000 0.448 39 F N 5.772 125.724 119.950 0.003 0.000 2.384 39 F HA 0.397 4.923 4.527 -0.001 0.000 0.338 39 F C 0.502 176.290 175.800 -0.021 0.000 1.103 39 F CA -0.401 57.604 58.000 0.008 0.000 1.157 39 F CB 0.815 39.842 39.000 0.045 0.000 1.167 39 F HN 0.173 nan 8.300 nan 0.000 0.529 40 L N 4.441 125.723 121.223 0.099 0.000 2.417 40 L HA 0.283 4.622 4.340 -0.001 0.000 0.268 40 L C -1.328 175.586 176.870 0.073 0.000 1.158 40 L CA -1.848 53.011 54.840 0.032 0.000 0.819 40 L CB -0.261 41.770 42.059 -0.048 0.000 1.112 40 L HN 0.529 nan 8.230 nan 0.000 0.458 61 K N 1.357 121.763 120.400 0.010 0.000 2.350 61 K HA 0.482 4.802 4.320 -0.001 0.000 0.279 61 K C -0.904 175.712 176.600 0.026 0.000 1.027 61 K CA -0.327 55.996 56.287 0.059 0.000 0.969 61 K CB 1.005 33.586 32.500 0.134 0.000 0.954 61 K HN 0.342 nan 8.250 nan 0.000 0.474 62 V N 5.223 125.213 119.914 0.128 0.000 2.334 62 V HA 0.145 4.265 4.120 -0.001 0.000 0.281 62 V C 0.648 176.938 176.094 0.326 0.000 1.016 62 V CA -0.393 61.996 62.300 0.149 0.000 0.832 62 V CB 0.626 32.571 31.823 0.203 0.000 0.999 62 V HN 0.798 nan 8.190 nan 0.000 0.439 63 F N 2.790 122.766 119.950 0.043 0.000 2.367 63 F HA 0.294 4.820 4.527 -0.001 0.000 0.298 63 F C 1.546 177.387 175.800 0.069 0.000 1.094 63 F CA 0.729 58.764 58.000 0.060 0.000 1.409 63 F CB 0.543 39.523 39.000 -0.034 0.000 1.064 63 F HN 0.714 nan 8.300 nan 0.000 0.528 64 G N -0.256 108.661 108.800 0.196 0.000 2.367 64 G HA2 0.306 4.266 3.960 -0.001 0.000 0.272 64 G HA3 0.306 4.266 3.960 -0.001 0.000 0.272 64 G C -1.307 173.603 174.900 0.018 0.000 1.271 64 G CA -0.196 44.892 45.100 -0.019 0.000 0.893 64 G HN 0.064 nan 8.290 nan 0.000 0.485 65 T N -3.049 111.497 114.554 -0.014 0.000 2.887 65 T HA 0.833 5.183 4.350 -0.001 0.000 0.292 65 T C -1.285 173.457 174.700 0.069 0.000 1.087 65 T CA -0.373 61.761 62.100 0.058 0.000 1.009 65 T CB 1.851 70.825 68.868 0.177 0.000 1.203 65 T HN 1.978 nan 8.240 nan 0.000 0.518 66 V N 2.441 122.365 119.914 0.016 0.000 2.851 66 V HA 0.755 4.875 4.120 -0.001 0.000 0.307 66 V C -1.877 174.232 176.094 0.026 0.000 1.129 66 V CA -0.380 61.958 62.300 0.063 0.000 0.932 66 V CB 1.774 33.604 31.823 0.012 0.000 1.024 66 V HN 1.503 nan 8.190 nan 0.000 0.426 67 H N 2.861 121.915 119.070 -0.027 0.000 3.042 67 H HA 0.734 5.290 4.556 -0.001 0.000 0.346 67 H C -1.330 174.045 175.328 0.078 0.000 1.294 67 H CA -0.061 55.950 56.048 -0.061 0.000 1.141 67 H CB 1.541 31.276 29.762 -0.044 0.000 1.872 67 H HN 0.780 nan 8.280 nan 0.000 0.541 68 S N 0.632 116.292 115.700 -0.066 0.000 2.689 68 S HA 0.562 5.031 4.470 -0.001 0.000 0.306 68 S C -0.832 173.821 174.600 0.087 0.000 1.104 68 S CA -0.816 57.386 58.200 0.003 0.000 0.973 68 S CB 2.000 65.402 63.200 0.336 0.000 1.121 68 S HN 0.809 nan 8.310 nan 0.000 0.523 69 H N 0.600 119.781 119.070 0.185 0.000 2.689 69 H HA 0.368 4.923 4.556 -0.001 0.000 0.346 69 H C -2.047 173.456 175.328 0.292 0.000 1.037 69 H CA -2.261 53.889 56.048 0.170 0.000 1.234 69 H CB 2.335 32.153 29.762 0.093 0.000 1.572 69 H HN 0.493 nan 8.280 nan 0.000 0.524 70 P HA -0.074 nan 4.420 nan 0.000 0.247 70 P C -0.250 177.204 177.300 0.257 0.000 1.225 70 P CA 0.339 63.707 63.100 0.446 0.000 0.768 70 P CB 0.291 32.127 31.700 0.227 0.000 1.020 71 S N -1.446 114.356 115.700 0.169 0.000 2.600 71 S HA 0.549 5.019 4.470 -0.001 0.000 0.300 71 S C -2.592 172.070 174.600 0.103 0.000 1.087 71 S CA -1.958 56.275 58.200 0.055 0.000 0.965 71 S CB 1.426 64.634 63.200 0.014 0.000 1.089 71 S HN -0.288 nan 8.310 nan 0.000 0.496 72 P HA 0.062 nan 4.420 nan 0.000 0.278 72 P C -0.264 177.088 177.300 0.087 0.000 1.366 72 P CA 0.600 63.756 63.100 0.094 0.000 0.750 72 P CB -0.345 31.404 31.700 0.083 0.000 1.271 73 S N -1.592 114.179 115.700 0.119 0.000 2.502 73 S HA 0.268 4.737 4.470 -0.001 0.000 0.304 73 S C 0.542 175.285 174.600 0.239 0.000 1.097 73 S CA -0.603 57.683 58.200 0.144 0.000 1.045 73 S CB 0.819 64.086 63.200 0.112 0.000 1.019 73 S HN 0.016 nan 8.310 nan 0.000 0.481 74 C N 4.036 123.465 119.300 0.214 0.000 2.906 74 C HA 0.401 4.860 4.460 -0.001 0.000 0.274 74 C C 0.875 176.059 174.990 0.323 0.000 1.257 74 C CA -0.444 58.730 59.018 0.260 0.000 1.695 74 C CB -1.281 26.598 27.740 0.232 0.000 1.958 74 C HN 0.705 nan 8.230 nan 0.000 0.619 75 R N 2.298 122.950 120.500 0.253 0.000 2.522 75 R HA 0.180 4.519 4.340 -0.001 0.000 0.284 75 R C -2.541 173.834 176.300 0.126 0.000 1.032 75 R CA -1.480 54.718 56.100 0.163 0.000 1.049 75 R CB -0.403 29.961 30.300 0.107 0.000 0.956 75 R HN 0.221 nan 8.270 nan 0.000 0.422 76 P HA -0.029 nan 4.420 nan 0.000 0.266 76 P C -0.161 177.110 177.300 -0.049 0.000 1.195 76 P CA 0.204 63.248 63.100 -0.094 0.000 0.768 76 P CB 0.643 32.139 31.700 -0.340 0.000 0.838 77 S N 1.145 116.836 115.700 -0.015 0.000 2.693 77 S HA 0.237 4.707 4.470 -0.001 0.000 0.276 77 S C 1.112 175.633 174.600 -0.133 0.000 1.192 77 S CA -0.556 57.608 58.200 -0.060 0.000 0.994 77 S CB 0.846 64.023 63.200 -0.038 0.000 1.012 77 S HN 0.426 nan 8.310 nan 0.000 0.550 78 E N 0.982 121.118 120.200 -0.108 0.000 2.086 78 E HA -0.245 4.105 4.350 -0.001 0.000 0.200 78 E C 1.898 178.407 176.600 -0.152 0.000 1.012 78 E CA 2.036 58.366 56.400 -0.117 0.000 0.812 78 E CB -0.273 29.379 29.700 -0.081 0.000 0.743 78 E HN 0.780 nan 8.360 nan 0.000 0.453 79 E N 0.736 120.856 120.200 -0.133 0.000 2.051 79 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 79 E C 1.869 178.315 176.600 -0.257 0.000 0.991 79 E CA 1.135 57.446 56.400 -0.148 0.000 0.799 79 E CB -0.085 29.557 29.700 -0.098 0.000 0.748 79 E HN 0.247 nan 8.360 nan 0.000 0.449 80 D N 1.066 121.270 120.400 -0.328 0.000 2.133 80 D HA -0.188 4.451 4.640 -0.001 0.000 0.195 80 D C 2.084 177.732 176.300 -1.086 0.000 0.997 80 D CA 0.950 54.549 54.000 -0.669 0.000 0.840 80 D CB -0.321 40.127 40.800 -0.585 0.000 0.947 80 D HN 0.194 nan 8.370 nan 0.000 0.452 81 L N 0.389 121.169 121.223 -0.738 0.000 2.127 81 L HA -0.169 4.171 4.340 -0.001 0.000 0.211 81 L C 2.511 179.176 176.870 -0.343 0.000 1.089 81 L CA 0.952 55.462 54.840 -0.549 0.000 0.757 81 L CB -0.418 41.471 42.059 -0.284 0.000 0.899 81 L HN 0.003 nan 8.230 nan 0.000 0.434 82 S N -0.143 115.391 115.700 -0.276 0.000 2.425 82 S HA -0.077 4.393 4.470 -0.001 0.000 0.225 82 S C 1.826 176.364 174.600 -0.102 0.000 1.024 82 S CA 0.446 58.560 58.200 -0.144 0.000 0.951 82 S CB -0.018 63.118 63.200 -0.105 0.000 0.796 82 S HN 0.299 nan 8.310 nan 0.000 0.498 83 L N 1.097 122.217 121.223 -0.172 0.000 2.093 83 L HA 0.216 4.556 4.340 -0.001 0.000 0.208 83 L C 1.792 178.727 176.870 0.109 0.000 1.085 83 L CA 1.763 56.589 54.840 -0.024 0.000 0.755 83 L CB -0.829 41.170 42.059 -0.100 0.000 0.904 83 L HN 0.456 nan 8.230 nan 0.000 0.435 84 F N -0.478 119.271 119.950 -0.335 0.000 2.333 84 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 84 F C 2.118 177.732 175.800 -0.310 0.000 1.083 84 F CA 0.754 58.280 58.000 -0.790 0.000 1.395 84 F CB -0.687 37.928 39.000 -0.642 0.000 1.056 84 F HN 0.330 nan 8.300 nan 0.000 0.529 85 T N -2.452 112.140 114.554 0.064 0.000 3.148 85 T HA 0.087 4.436 4.350 -0.001 0.000 0.253 85 T C 1.471 176.211 174.700 0.066 0.000 1.134 85 T CA 0.108 62.248 62.100 0.067 0.000 1.051 85 T CB -0.011 68.871 68.868 0.024 0.000 0.959 85 T HN 0.279 nan 8.240 nan 0.000 0.525 86 R N -0.737 119.835 120.500 0.121 0.000 2.225 86 R HA 0.335 4.674 4.340 -0.001 0.000 0.194 86 R C -0.577 175.613 176.300 -0.183 0.000 0.949 86 R CA 0.160 56.244 56.100 -0.026 0.000 1.088 86 R CB 0.520 30.824 30.300 0.007 0.000 1.106 86 R HN 0.345 nan 8.270 nan 0.000 0.566 87 F N 1.373 121.444 119.950 0.201 0.000 2.359 87 F HA 0.475 5.002 4.527 -0.001 0.000 0.369 87 F C 0.817 176.740 175.800 0.205 0.000 1.084 87 F CA -0.379 57.732 58.000 0.186 0.000 1.096 87 F CB 1.461 40.547 39.000 0.143 0.000 1.335 87 F HN 0.271 nan 8.300 nan 0.000 0.457 88 G N 2.839 111.780 108.800 0.235 0.000 2.796 88 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.226 88 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.226 88 G C 0.465 175.410 174.900 0.075 0.000 1.381 88 G CA -0.397 44.795 45.100 0.153 0.000 0.867 88 G HN 0.610 nan 8.290 nan 0.000 0.552 89 K N -0.776 119.609 120.400 -0.025 0.000 2.352 89 K HA 0.200 4.519 4.320 -0.001 0.000 0.194 89 K C -0.054 176.256 176.600 -0.484 0.000 1.038 89 K CA 0.587 56.751 56.287 -0.206 0.000 1.023 89 K CB 0.536 32.835 32.500 -0.334 0.000 0.840 89 K HN 0.412 nan 8.250 nan 0.000 0.519 90 Y N 0.874 120.952 120.300 -0.371 0.000 2.335 90 Y HA 0.292 4.841 4.550 -0.001 0.000 0.338 90 Y C -0.048 175.449 175.900 -0.671 0.000 0.977 90 Y CA -0.943 56.949 58.100 -0.347 0.000 1.114 90 Y CB 1.071 39.438 38.460 -0.155 0.000 1.182 90 Y HN -0.028 nan 8.280 nan 0.000 0.463 91 H N 4.704 123.735 119.070 -0.065 0.000 2.906 91 H HA 0.433 4.989 4.556 -0.001 0.000 0.324 91 H C -0.838 174.479 175.328 -0.019 0.000 0.973 91 H CA -0.537 55.381 56.048 -0.217 0.000 1.321 91 H CB 1.756 30.904 29.762 -1.023 0.000 1.535 91 H HN 0.611 nan 8.280 nan 0.000 0.518 92 I N 4.231 124.914 120.570 0.189 0.000 2.428 92 I HA 0.282 4.451 4.170 -0.001 0.000 0.296 92 I C 0.241 176.555 176.117 0.328 0.000 0.985 92 I CA -0.515 60.948 61.300 0.271 0.000 1.260 92 I CB 1.498 39.611 38.000 0.188 0.000 1.389 92 I HN 0.343 nan 8.210 nan 0.000 0.484 93 I N 6.225 127.012 120.570 0.362 0.000 2.436 93 I HA 0.394 4.564 4.170 -0.001 0.000 0.289 93 I C -0.806 175.432 176.117 0.202 0.000 1.010 93 I CA -0.752 60.668 61.300 0.200 0.000 1.098 93 I CB 2.008 40.167 38.000 0.266 0.000 1.266 93 I HN 0.163 nan 8.210 nan 0.000 0.434 94 V N 5.418 125.401 119.914 0.114 0.000 2.555 94 V HA 0.510 4.630 4.120 -0.001 0.000 0.302 94 V C -0.078 176.143 176.094 0.212 0.000 1.038 94 V CA -0.524 61.924 62.300 0.246 0.000 0.887 94 V CB 1.771 33.773 31.823 0.300 0.000 0.991 94 V HN 0.987 nan 8.190 nan 0.000 0.434 95 C N 2.610 122.011 119.300 0.168 0.000 2.971 95 C HA 0.720 5.179 4.460 -0.001 0.000 0.310 95 C C -0.242 174.526 174.990 -0.370 0.000 1.285 95 C CA -1.392 57.656 59.018 0.049 0.000 1.593 95 C CB 1.072 28.881 27.740 0.115 0.000 2.076 95 C HN 0.852 nan 8.230 nan 0.000 0.472 96 Y N 3.205 123.082 120.300 -0.706 0.000 2.805 96 Y HA 0.246 4.795 4.550 -0.001 0.000 0.337 96 Y C -1.151 174.488 175.900 -0.434 0.000 1.252 96 Y CA -0.532 57.011 58.100 -0.927 0.000 1.515 96 Y CB 0.862 39.057 38.460 -0.442 0.000 1.305 96 Y HN 0.639 nan 8.280 nan 0.000 0.600 97 P HA 0.004 nan 4.420 nan 0.000 0.255 97 P C -1.136 175.795 177.300 -0.616 0.000 1.301 97 P CA 0.389 62.736 63.100 -1.255 0.000 0.817 97 P CB -0.371 30.799 31.700 -0.884 0.000 1.259 98 Y N -0.788 119.413 120.300 -0.166 0.000 3.568 98 Y HA -0.259 4.291 4.550 -0.001 0.000 0.220 98 Y C 0.399 176.273 175.900 -0.044 0.000 1.319 98 Y CA 0.212 58.277 58.100 -0.059 0.000 1.629 98 Y CB -2.960 35.456 38.460 -0.073 0.000 1.515 98 Y HN 0.245 nan 8.280 nan 0.000 0.613 99 D N -0.800 119.631 120.400 0.050 0.000 2.506 99 D HA 0.239 4.878 4.640 -0.001 0.000 0.272 99 D C 0.896 177.279 176.300 0.138 0.000 1.214 99 D CA -0.320 53.714 54.000 0.056 0.000 1.067 99 D CB 0.481 41.284 40.800 0.004 0.000 1.117 99 D HN 0.317 nan 8.370 nan 0.000 0.578 100 E N -1.208 119.071 120.200 0.132 0.000 2.472 100 E HA -0.069 4.281 4.350 -0.001 0.000 0.200 100 E C 0.197 176.951 176.600 0.258 0.000 1.046 100 E CA 0.471 57.008 56.400 0.228 0.000 0.871 100 E CB -0.200 29.594 29.700 0.157 0.000 0.806 100 E HN 0.294 nan 8.360 nan 0.000 0.533 101 N N -0.240 118.537 118.700 0.127 0.000 2.282 101 N HA 0.088 4.827 4.740 -0.001 0.000 0.240 101 N C -0.220 175.285 175.510 -0.008 0.000 1.182 101 N CA 0.130 53.183 53.050 0.005 0.000 0.874 101 N CB 1.419 39.894 38.487 -0.020 0.000 1.126 101 N HN -0.119 nan 8.380 nan 0.000 0.516 102 S N 0.648 116.418 115.700 0.116 0.000 2.588 102 S HA 0.179 4.648 4.470 -0.001 0.000 0.245 102 S C -0.195 174.539 174.600 0.223 0.000 1.021 102 S CA -0.764 57.499 58.200 0.106 0.000 1.006 102 S CB 0.340 63.575 63.200 0.058 0.000 0.830 102 S HN 0.404 nan 8.310 nan 0.000 0.468 103 W N 0.678 121.995 121.300 0.028 0.000 3.031 103 W HA 0.753 5.413 4.660 -0.000 0.000 0.337 103 W C -1.374 175.149 176.519 0.007 0.000 1.187 103 W CA -0.982 56.386 57.345 0.039 0.000 1.166 103 W CB 0.716 30.203 29.460 0.045 0.000 1.437 103 W HN -0.248 nan 8.180 nan 0.000 0.551 104 K N 1.241 121.713 120.400 0.121 0.000 2.512 104 K HA 0.525 4.845 4.320 -0.001 0.000 0.263 104 K C -1.471 175.104 176.600 -0.041 0.000 0.966 104 K CA -0.538 55.628 56.287 -0.202 0.000 0.851 104 K CB 2.882 35.204 32.500 -0.296 0.000 1.395 104 K HN 0.562 nan 8.250 nan 0.000 0.440 105 C N 1.826 120.984 119.300 -0.236 0.000 2.435 105 C HA 0.733 5.192 4.460 -0.001 0.000 0.333 105 C C -1.280 173.445 174.990 -0.441 0.000 1.202 105 C CA -0.393 58.570 59.018 -0.091 0.000 1.830 105 C CB -0.138 27.689 27.740 0.145 0.000 2.326 105 C HN 0.728 nan 8.230 nan 0.000 0.507 106 Y N 3.250 123.555 120.300 0.009 0.000 2.581 106 Y HA 0.467 5.016 4.550 -0.001 0.000 0.345 106 Y C 0.214 176.061 175.900 -0.090 0.000 1.036 106 Y CA -0.725 57.356 58.100 -0.031 0.000 1.042 106 Y CB 1.249 39.710 38.460 0.002 0.000 1.289 106 Y HN 0.819 nan 8.280 nan 0.000 0.471 107 N N -0.458 118.318 118.700 0.126 0.000 2.530 107 N HA 0.374 5.113 4.740 -0.001 0.000 0.283 107 N C 0.378 175.986 175.510 0.163 0.000 1.238 107 N CA -0.903 52.179 53.050 0.053 0.000 0.971 107 N CB 0.666 39.133 38.487 -0.035 0.000 1.195 107 N HN 0.556 nan 8.380 nan 0.000 0.583 108 R N -0.480 120.112 120.500 0.153 0.000 2.185 108 R HA -0.099 4.240 4.340 -0.001 0.000 0.247 108 R C 0.634 177.026 176.300 0.153 0.000 1.159 108 R CA 1.411 57.608 56.100 0.163 0.000 0.988 108 R CB -0.275 30.097 30.300 0.121 0.000 0.871 108 R HN 0.587 nan 8.270 nan 0.000 0.458 109 K N -0.507 119.969 120.400 0.126 0.000 2.437 109 K HA 0.106 4.425 4.320 -0.001 0.000 0.198 109 K C 0.795 177.482 176.600 0.146 0.000 1.024 109 K CA 0.468 56.819 56.287 0.107 0.000 1.148 109 K CB 0.854 33.395 32.500 0.068 0.000 0.860 109 K HN 0.353 nan 8.250 nan 0.000 0.515 110 G N 1.919 110.873 108.800 0.257 0.000 2.168 110 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.263 110 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.263 110 G C -0.293 174.790 174.900 0.305 0.000 0.977 110 G CA 0.209 45.487 45.100 0.297 0.000 0.659 110 G HN 0.432 nan 8.290 nan 0.000 0.533 111 E N 0.334 120.685 120.200 0.251 0.000 2.366 111 E HA 0.454 4.803 4.350 -0.001 0.000 0.266 111 E C 0.360 177.119 176.600 0.265 0.000 1.051 111 E CA -0.438 56.091 56.400 0.216 0.000 0.884 111 E CB 0.917 30.684 29.700 0.111 0.000 1.006 111 E HN 0.438 nan 8.360 nan 0.000 0.417 112 E N 1.240 121.549 120.200 0.182 0.000 2.360 112 E HA 0.142 4.491 4.350 -0.001 0.000 0.269 112 E C -1.259 175.301 176.600 -0.067 0.000 1.022 112 E CA -0.222 56.165 56.400 -0.022 0.000 0.887 112 E CB 0.730 30.405 29.700 -0.042 0.000 0.990 112 E HN 0.109 nan 8.360 nan 0.000 0.426 113 V N 3.816 123.643 119.914 -0.145 0.000 2.604 113 V HA 0.165 4.284 4.120 -0.001 0.000 0.305 113 V C -0.547 175.504 176.094 -0.072 0.000 1.043 113 V CA -0.854 61.403 62.300 -0.072 0.000 0.888 113 V CB 1.853 33.656 31.823 -0.033 0.000 0.995 113 V HN 0.700 nan 8.190 nan 0.000 0.429 114 E N 3.421 123.601 120.200 -0.033 0.000 2.129 114 E HA 0.409 4.759 4.350 -0.001 0.000 0.283 114 E C -1.087 175.537 176.600 0.040 0.000 1.080 114 E CA -0.156 56.226 56.400 -0.030 0.000 0.867 114 E CB 0.943 30.629 29.700 -0.024 0.000 1.056 114 E HN 0.498 nan 8.360 nan 0.000 0.404 115 L N 4.817 126.079 121.223 0.066 0.000 2.345 115 L HA 0.394 4.733 4.340 -0.001 0.000 0.274 115 L C -0.781 176.210 176.870 0.201 0.000 0.999 115 L CA -0.251 54.692 54.840 0.171 0.000 0.849 115 L CB 1.212 43.457 42.059 0.311 0.000 1.220 115 L HN 0.532 nan 8.230 nan 0.000 0.422 116 E N 2.996 123.269 120.200 0.122 0.000 2.349 116 E HA 0.398 4.747 4.350 -0.001 0.000 0.265 116 E C -0.811 175.863 176.600 0.123 0.000 1.064 116 E CA -0.771 55.696 56.400 0.112 0.000 0.886 116 E CB 1.830 31.564 29.700 0.056 0.000 1.036 116 E HN 0.398 nan 8.360 nan 0.000 0.413 117 V N 2.708 122.701 119.914 0.130 0.000 2.546 117 V HA 0.059 4.178 4.120 -0.001 0.000 0.284 117 V C 0.284 176.406 176.094 0.046 0.000 1.050 117 V CA -0.702 61.652 62.300 0.090 0.000 0.981 117 V CB 1.370 33.260 31.823 0.111 0.000 0.990 117 V HN 0.428 nan 8.190 nan 0.000 0.474 118 V N 4.713 124.640 119.914 0.021 0.000 2.673 118 V HA 0.012 4.132 4.120 -0.001 0.000 0.303 118 V C 0.982 177.084 176.094 0.014 0.000 1.046 118 V CA -0.046 62.261 62.300 0.012 0.000 1.126 118 V CB -0.277 31.547 31.823 0.001 0.000 0.934 118 V HN 1.007 nan 8.190 nan 0.000 0.487 119 E N 0.000 120.208 120.200 0.013 0.000 2.725 119 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 119 E CA 0.000 56.407 56.400 0.011 0.000 0.976 119 E CB 0.000 29.704 29.700 0.008 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440