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 1odh_1_A DATA FIRST_RESID 14 DATA SEQUENCE LSWDINDVKL PQNVKTTDWF QEWPDSYVKH IYSSDDRNAQ RHLSSWAMRN DATA SEQUENCE TNNHNSRILK KSCLGVVVCS RDCSTEEGRK IYLRPAICDK ARQKQQRKSC DATA SEQUENCE PNCNGPLKLI PCRGHGGFPV TNFWRHDGRF IFFQSKGEHD HPRPETKLEA DATA SEQUENCE EARRAMKK 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.864 176.870 -0.009 0.000 1.165 14 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 14 L CB 0.000 42.065 42.059 0.009 0.000 0.961 15 S N -1.915 113.780 115.700 -0.009 0.000 2.860 15 S HA 0.583 5.053 4.470 0.001 0.000 0.181 15 S C 1.299 175.887 174.600 -0.020 0.000 0.763 15 S CA 1.469 59.660 58.200 -0.017 0.000 0.829 15 S CB -0.653 62.537 63.200 -0.017 0.000 0.793 15 S HN 2.589 nan 8.310 nan 0.000 0.614 16 W N 1.496 122.784 121.300 -0.021 0.000 2.209 16 W HA 0.519 5.180 4.660 0.001 0.000 0.344 16 W C -0.169 176.338 176.519 -0.020 0.000 1.285 16 W CA 0.523 57.851 57.345 -0.027 0.000 1.267 16 W CB -0.419 29.023 29.460 -0.029 0.000 1.167 16 W HN 0.530 nan 8.180 nan 0.000 0.574 17 D N 1.537 121.918 120.400 -0.030 0.000 2.836 17 D HA 0.569 5.210 4.640 0.001 0.000 0.215 17 D C -0.257 176.011 176.300 -0.054 0.000 1.255 17 D CA -0.116 53.874 54.000 -0.018 0.000 0.822 17 D CB 1.457 42.261 40.800 0.007 0.000 1.656 17 D HN 0.457 nan 8.370 nan 0.000 0.511 18 I N 1.299 121.826 120.570 -0.072 0.000 4.055 18 I HA 0.157 4.328 4.170 0.001 0.000 0.229 18 I C 0.254 176.285 176.117 -0.142 0.000 0.785 18 I CA -0.693 60.531 61.300 -0.126 0.000 2.064 18 I CB 0.265 38.186 38.000 -0.132 0.000 1.123 18 I HN 0.325 nan 8.210 nan 0.000 0.399 19 N N -0.262 118.343 118.700 -0.159 0.000 2.204 19 N HA 0.129 4.869 4.740 0.001 0.000 0.219 19 N C -0.551 174.895 175.510 -0.106 0.000 1.151 19 N CA -0.421 52.545 53.050 -0.139 0.000 0.867 19 N CB -0.086 38.301 38.487 -0.166 0.000 1.043 19 N HN 0.223 nan 8.380 nan 0.000 0.516 20 D N 0.415 120.754 120.400 -0.102 0.000 2.371 20 D HA -0.157 4.484 4.640 0.001 0.000 0.231 20 D C 1.547 177.801 176.300 -0.076 0.000 1.283 20 D CA 0.175 54.127 54.000 -0.081 0.000 0.884 20 D CB 1.140 41.896 40.800 -0.073 0.000 1.235 20 D HN -0.031 nan 8.370 nan 0.000 0.503 21 V N 0.699 120.578 119.914 -0.058 0.000 2.215 21 V HA -0.231 3.890 4.120 0.001 0.000 0.249 21 V C 0.608 176.665 176.094 -0.062 0.000 1.054 21 V CA 1.877 64.148 62.300 -0.049 0.000 1.012 21 V CB 0.018 31.819 31.823 -0.036 0.000 0.639 21 V HN 0.405 nan 8.190 nan 0.000 0.448 22 K N 0.642 121.005 120.400 -0.062 0.000 2.324 22 K HA 0.545 4.866 4.320 0.001 0.000 0.253 22 K C -1.158 175.388 176.600 -0.089 0.000 0.932 22 K CA -0.762 55.481 56.287 -0.073 0.000 0.799 22 K CB 1.555 34.030 32.500 -0.042 0.000 1.154 22 K HN 0.189 nan 8.250 nan 0.000 0.425 23 L N 4.421 125.555 121.223 -0.148 0.000 2.312 23 L HA 0.407 4.747 4.340 0.001 0.000 0.281 23 L C -1.692 175.165 176.870 -0.022 0.000 1.070 23 L CA -1.861 52.876 54.840 -0.171 0.000 0.805 23 L CB -0.020 41.686 42.059 -0.588 0.000 1.174 23 L HN 0.447 nan 8.230 nan 0.000 0.434 24 P HA 0.011 nan 4.420 nan 0.000 0.270 24 P C -0.850 176.565 177.300 0.191 0.000 1.227 24 P CA -0.164 62.995 63.100 0.097 0.000 0.788 24 P CB 0.664 32.412 31.700 0.079 0.000 0.926 25 Q N 0.348 120.259 119.800 0.185 0.000 2.141 25 Q HA 0.168 4.509 4.340 0.001 0.000 0.295 25 Q C -0.168 175.980 176.000 0.246 0.000 0.870 25 Q CA -0.199 55.790 55.803 0.309 0.000 1.096 25 Q CB 0.271 29.183 28.738 0.291 0.000 1.288 25 Q HN 0.432 nan 8.270 nan 0.000 0.418 26 N N 0.225 119.013 118.700 0.147 0.000 2.273 26 N HA 0.061 4.802 4.740 0.001 0.000 0.231 26 N C 0.170 175.725 175.510 0.076 0.000 1.134 26 N CA 0.030 53.143 53.050 0.104 0.000 0.856 26 N CB 1.144 39.668 38.487 0.062 0.000 1.068 26 N HN -0.005 nan 8.380 nan 0.000 0.510 27 V N 1.841 121.792 119.914 0.062 0.000 2.555 27 V HA -0.135 3.986 4.120 0.001 0.000 0.299 27 V C 1.271 177.371 176.094 0.010 0.000 1.012 27 V CA 0.964 63.213 62.300 -0.084 0.000 1.180 27 V CB 0.007 31.534 31.823 -0.494 0.000 0.887 27 V HN 0.251 nan 8.190 nan 0.000 0.476 28 K N 2.100 122.489 120.400 -0.017 0.000 2.387 28 K HA 0.129 4.450 4.320 0.001 0.000 0.197 28 K C 0.634 177.232 176.600 -0.003 0.000 1.127 28 K CA 0.158 56.453 56.287 0.014 0.000 0.950 28 K CB 0.457 32.969 32.500 0.019 0.000 1.017 28 K HN 0.606 nan 8.250 nan 0.000 0.519 29 T N 3.239 117.772 114.554 -0.037 0.000 3.316 29 T HA 0.070 4.421 4.350 0.001 0.000 0.341 29 T C -0.236 174.420 174.700 -0.073 0.000 1.397 29 T CA -0.297 61.786 62.100 -0.027 0.000 1.085 29 T CB 0.302 69.162 68.868 -0.012 0.000 1.160 29 T HN 0.170 nan 8.240 nan 0.000 0.694 30 T N 0.743 115.256 114.554 -0.068 0.000 2.992 30 T HA 0.257 4.608 4.350 0.001 0.000 0.299 30 T C 0.019 174.695 174.700 -0.040 0.000 1.027 30 T CA -1.126 60.920 62.100 -0.091 0.000 1.001 30 T CB -0.406 68.425 68.868 -0.061 0.000 1.005 30 T HN 0.281 nan 8.240 nan 0.000 0.599 31 D N 2.182 122.602 120.400 0.033 0.000 2.622 31 D HA 0.011 4.652 4.640 0.001 0.000 0.227 31 D C -0.114 176.284 176.300 0.163 0.000 1.159 31 D CA 0.567 54.648 54.000 0.135 0.000 0.865 31 D CB 0.335 41.211 40.800 0.125 0.000 1.207 31 D HN 0.601 nan 8.370 nan 0.000 0.492 32 W N 1.322 122.636 121.300 0.024 0.000 2.202 32 W HA 0.259 4.920 4.660 0.001 0.000 0.332 32 W C 0.433 176.877 176.519 -0.126 0.000 1.263 32 W CA -0.717 56.621 57.345 -0.011 0.000 1.223 32 W CB 0.201 29.651 29.460 -0.017 0.000 1.128 32 W HN 0.234 nan 8.180 nan 0.000 0.573 33 F N 4.198 124.044 119.950 -0.173 0.000 2.580 33 F HA -0.092 4.435 4.527 0.001 0.000 0.398 33 F C 0.513 176.144 175.800 -0.282 0.000 1.023 33 F CA 0.541 58.212 58.000 -0.548 0.000 1.188 33 F CB 0.309 39.055 39.000 -0.423 0.000 1.005 33 F HN 0.180 nan 8.300 nan 0.000 0.546 34 Q N 5.901 125.018 119.800 -1.138 0.000 2.257 34 Q HA 0.098 4.439 4.340 0.001 0.000 0.255 34 Q C 0.911 176.324 176.000 -0.978 0.000 0.920 34 Q CA -0.179 55.190 55.803 -0.724 0.000 0.927 34 Q CB 1.580 30.108 28.738 -0.350 0.000 1.229 34 Q HN 0.870 nan 8.270 nan 0.000 0.433 35 E N 2.187 122.056 120.200 -0.553 0.000 2.086 35 E HA -0.067 4.284 4.350 0.001 0.000 0.190 35 E C -0.379 175.855 176.600 -0.610 0.000 0.975 35 E CA 0.612 56.654 56.400 -0.597 0.000 0.813 35 E CB 0.408 29.792 29.700 -0.526 0.000 0.768 35 E HN 0.550 nan 8.360 nan 0.000 0.457 36 W N 1.636 122.910 121.300 -0.045 0.000 1.853 36 W HA 0.345 5.005 4.660 0.001 0.000 0.290 36 W C -2.379 174.366 176.519 0.377 0.000 0.821 36 W CA -2.083 55.338 57.345 0.127 0.000 2.222 36 W CB 0.629 30.080 29.460 -0.015 0.000 2.392 36 W HN -0.042 nan 8.180 nan 0.000 0.420 37 P HA -0.065 nan 4.420 nan 0.000 0.258 37 P C -0.067 177.521 177.300 0.479 0.000 1.187 37 P CA 1.093 64.426 63.100 0.389 0.000 0.767 37 P CB 0.725 32.583 31.700 0.263 0.000 0.770 38 D N 1.363 121.974 120.400 0.353 0.000 2.661 38 D HA 0.299 4.939 4.640 0.001 0.000 0.228 38 D C -0.540 175.834 176.300 0.123 0.000 1.210 38 D CA -0.414 53.725 54.000 0.231 0.000 0.826 38 D CB 1.317 42.348 40.800 0.385 0.000 1.542 38 D HN 0.142 nan 8.370 nan 0.000 0.447 39 S N 1.079 116.803 115.700 0.040 0.000 3.867 39 S HA -0.227 4.243 4.470 0.001 0.000 0.334 39 S C -0.179 174.599 174.600 0.297 0.000 1.069 39 S CA 0.682 58.981 58.200 0.165 0.000 0.977 39 S CB -1.790 61.483 63.200 0.122 0.000 0.889 39 S HN 0.564 nan 8.310 nan 0.000 0.484 40 Y N -3.455 116.786 120.300 -0.098 0.000 4.272 40 Y HA -0.268 4.282 4.550 0.001 0.000 0.232 40 Y C 0.677 176.527 175.900 -0.084 0.000 1.149 40 Y CA 0.404 58.439 58.100 -0.108 0.000 1.961 40 Y CB -2.536 35.846 38.460 -0.130 0.000 1.611 40 Y HN 0.410 nan 8.280 nan 0.000 0.682 41 V N 0.542 120.495 119.914 0.065 0.000 2.901 41 V HA 0.059 4.180 4.120 0.001 0.000 0.307 41 V C 0.637 176.670 176.094 -0.101 0.000 1.084 41 V CA -0.195 62.083 62.300 -0.037 0.000 1.184 41 V CB 1.214 33.020 31.823 -0.029 0.000 0.941 41 V HN 0.221 nan 8.190 nan 0.000 0.493 42 K N 2.765 122.990 120.400 -0.292 0.000 2.422 42 K HA 0.628 4.948 4.320 0.001 0.000 0.251 42 K C -1.060 175.241 176.600 -0.498 0.000 0.933 42 K CA -0.851 55.282 56.287 -0.257 0.000 0.798 42 K CB 1.999 34.398 32.500 -0.168 0.000 1.238 42 K HN 0.742 nan 8.250 nan 0.000 0.428 43 H N 1.206 120.204 119.070 -0.121 0.000 2.949 43 H HA 0.481 5.038 4.556 0.001 0.000 0.310 43 H C 0.087 175.116 175.328 -0.498 0.000 1.405 43 H CA -0.641 55.177 56.048 -0.383 0.000 1.253 43 H CB 1.411 30.653 29.762 -0.867 0.000 1.932 43 H HN 0.380 nan 8.280 nan 0.000 0.602 44 I N 0.201 120.527 120.570 -0.407 0.000 4.050 44 I HA 0.052 4.222 4.170 0.001 0.000 0.328 44 I C -0.107 175.807 176.117 -0.338 0.000 1.439 44 I CA -0.306 60.615 61.300 -0.631 0.000 1.099 44 I CB -0.885 36.673 38.000 -0.738 0.000 1.469 44 I HN 0.473 nan 8.210 nan 0.000 0.572 45 Y N 2.166 122.429 120.300 -0.062 0.000 3.275 45 Y HA -0.232 4.318 4.550 0.001 0.000 0.363 45 Y C 1.535 177.472 175.900 0.062 0.000 1.216 45 Y CA 0.327 58.437 58.100 0.016 0.000 1.554 45 Y CB 0.169 38.730 38.460 0.170 0.000 1.113 45 Y HN 0.219 nan 8.280 nan 0.000 0.625 46 S N 1.255 117.079 115.700 0.207 0.000 2.585 46 S HA 0.053 4.524 4.470 0.001 0.000 0.273 46 S C 1.051 175.782 174.600 0.219 0.000 1.339 46 S CA -0.376 57.952 58.200 0.214 0.000 1.028 46 S CB 0.718 63.960 63.200 0.070 0.000 0.906 46 S HN 0.724 nan 8.310 nan 0.000 0.528 47 S N 2.010 117.843 115.700 0.222 0.000 2.607 47 S HA 0.061 4.532 4.470 0.001 0.000 0.224 47 S C 0.546 175.211 174.600 0.108 0.000 0.969 47 S CA 0.228 58.558 58.200 0.217 0.000 0.927 47 S CB -0.135 63.240 63.200 0.292 0.000 0.772 47 S HN 0.758 nan 8.310 nan 0.000 0.533 48 D N 1.314 121.743 120.400 0.049 0.000 2.367 48 D HA 0.047 4.688 4.640 0.001 0.000 0.207 48 D C -0.073 176.201 176.300 -0.044 0.000 1.034 48 D CA 0.186 54.184 54.000 -0.004 0.000 0.861 48 D CB -0.163 40.625 40.800 -0.020 0.000 0.943 48 D HN 0.387 nan 8.370 nan 0.000 0.515 49 D N 1.637 122.011 120.400 -0.042 0.000 2.359 49 D HA -0.022 4.619 4.640 0.001 0.000 0.273 49 D C 1.246 177.446 176.300 -0.167 0.000 1.362 49 D CA 0.010 53.944 54.000 -0.110 0.000 1.010 49 D CB 0.401 41.153 40.800 -0.080 0.000 1.090 49 D HN 0.064 nan 8.370 nan 0.000 0.521 50 R N 2.675 123.063 120.500 -0.186 0.000 2.139 50 R HA -0.173 4.167 4.340 0.001 0.000 0.243 50 R C 1.285 177.378 176.300 -0.344 0.000 1.145 50 R CA 1.102 57.072 56.100 -0.217 0.000 0.976 50 R CB 0.003 30.196 30.300 -0.177 0.000 0.866 50 R HN 0.383 nan 8.270 nan 0.000 0.449 51 N N 0.152 118.531 118.700 -0.536 0.000 2.416 51 N HA -0.002 4.738 4.740 0.001 0.000 0.177 51 N C 1.375 176.337 175.510 -0.914 0.000 1.036 51 N CA 1.066 53.564 53.050 -0.920 0.000 0.901 51 N CB 0.081 37.623 38.487 -1.575 0.000 0.976 51 N HN 0.223 nan 8.380 nan 0.000 0.444 52 A N 0.897 123.393 122.820 -0.539 0.000 2.021 52 A HA -0.035 4.285 4.320 0.001 0.000 0.216 52 A C 2.062 179.500 177.584 -0.243 0.000 1.163 52 A CA 0.620 52.630 52.037 -0.045 0.000 0.676 52 A CB -0.176 18.964 19.000 0.233 0.000 0.818 52 A HN 0.237 nan 8.150 nan 0.000 0.453 53 Q N -0.114 119.508 119.800 -0.296 0.000 2.046 53 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 53 Q C 1.618 177.273 176.000 -0.575 0.000 0.975 53 Q CA 1.369 56.967 55.803 -0.342 0.000 0.836 53 Q CB -0.202 28.424 28.738 -0.186 0.000 0.896 53 Q HN 0.589 nan 8.270 nan 0.000 0.428 54 R N 0.399 120.643 120.500 -0.426 0.000 2.346 54 R HA 0.006 4.347 4.340 0.001 0.000 0.199 54 R C -0.586 175.512 176.300 -0.336 0.000 1.015 54 R CA 0.083 56.011 56.100 -0.288 0.000 1.058 54 R CB -0.415 29.749 30.300 -0.227 0.000 0.921 54 R HN 0.362 nan 8.270 nan 0.000 0.475 55 H N -0.584 118.104 119.070 -0.637 0.000 2.506 55 H HA -0.175 4.382 4.556 0.001 0.000 0.323 55 H C -0.535 174.436 175.328 -0.594 0.000 1.076 55 H CA 0.324 55.540 56.048 -1.388 0.000 1.108 55 H CB -1.947 26.911 29.762 -1.508 0.000 1.569 55 H HN 0.206 nan 8.280 nan 0.000 0.399 56 L N -0.103 121.066 121.223 -0.090 0.000 2.439 56 L HA 0.606 4.947 4.340 0.001 0.000 0.259 56 L C 0.799 177.977 176.870 0.514 0.000 1.129 56 L CA -0.346 54.624 54.840 0.217 0.000 0.803 56 L CB 1.586 43.714 42.059 0.115 0.000 1.161 56 L HN 0.403 nan 8.230 nan 0.000 0.462 57 S N -0.912 114.962 115.700 0.290 0.000 2.560 57 S HA 0.199 4.670 4.470 0.001 0.000 0.283 57 S C -0.089 174.472 174.600 -0.065 0.000 1.141 57 S CA -0.579 57.731 58.200 0.183 0.000 0.902 57 S CB 1.694 65.134 63.200 0.400 0.000 1.104 57 S HN 0.503 nan 8.310 nan 0.000 0.454 58 S N 2.306 117.707 115.700 -0.499 0.000 2.593 58 S HA 0.191 4.661 4.470 0.001 0.000 0.217 58 S C -0.127 174.152 174.600 -0.536 0.000 0.966 58 S CA -0.130 57.569 58.200 -0.835 0.000 0.914 58 S CB -0.099 61.983 63.200 -1.864 0.000 0.776 58 S HN 0.624 nan 8.310 nan 0.000 0.523 59 W N 1.437 122.660 121.300 -0.128 0.000 2.313 59 W HA 0.568 5.229 4.660 0.001 0.000 0.328 59 W C 0.264 176.831 176.519 0.081 0.000 1.197 59 W CA -0.986 56.414 57.345 0.092 0.000 1.235 59 W CB 0.557 30.033 29.460 0.026 0.000 1.158 59 W HN -0.035 nan 8.180 nan 0.000 0.578 60 A N 5.503 128.544 122.820 0.368 0.000 2.457 60 A HA 0.426 4.747 4.320 0.001 0.000 0.298 60 A C -0.383 177.339 177.584 0.230 0.000 1.288 60 A CA -0.225 51.950 52.037 0.230 0.000 0.956 60 A CB -0.362 18.746 19.000 0.180 0.000 1.135 60 A HN 0.511 nan 8.150 nan 0.000 0.535 61 M N 3.078 122.803 119.600 0.209 0.000 2.294 61 M HA 0.380 4.860 4.480 0.001 0.000 0.335 61 M C 0.213 176.589 176.300 0.126 0.000 1.079 61 M CA -0.293 55.122 55.300 0.192 0.000 0.982 61 M CB 1.611 34.363 32.600 0.253 0.000 1.651 61 M HN 0.853 nan 8.290 nan 0.000 0.437 62 R N 1.490 122.047 120.500 0.094 0.000 2.604 62 R HA 0.480 4.820 4.340 0.001 0.000 0.287 62 R C -0.047 176.272 176.300 0.033 0.000 0.970 62 R CA -0.781 55.353 56.100 0.057 0.000 0.946 62 R CB 1.229 31.557 30.300 0.047 0.000 1.127 62 R HN 0.660 nan 8.270 nan 0.000 0.473 63 N N 1.194 119.900 118.700 0.010 0.000 2.353 63 N HA -0.060 4.681 4.740 0.001 0.000 0.248 63 N C -1.211 174.287 175.510 -0.020 0.000 1.240 63 N CA 0.892 53.933 53.050 -0.015 0.000 0.862 63 N CB 0.983 39.452 38.487 -0.029 0.000 1.086 63 N HN 0.658 nan 8.380 nan 0.000 0.453 64 T N 2.157 116.687 114.554 -0.039 0.000 2.921 64 T HA 0.200 4.550 4.350 0.001 0.000 0.297 64 T C -0.831 173.831 174.700 -0.063 0.000 1.013 64 T CA -0.774 61.302 62.100 -0.041 0.000 0.990 64 T CB 0.580 69.423 68.868 -0.042 0.000 1.023 64 T HN 0.593 nan 8.240 nan 0.000 0.447 65 N N 3.450 122.101 118.700 -0.082 0.000 2.437 65 N HA 0.231 4.971 4.740 0.001 0.000 0.243 65 N C 0.694 176.110 175.510 -0.157 0.000 1.041 65 N CA -0.506 52.447 53.050 -0.163 0.000 0.940 65 N CB 0.506 38.843 38.487 -0.250 0.000 1.133 65 N HN 0.622 nan 8.380 nan 0.000 0.506 66 N N 2.816 121.461 118.700 -0.091 0.000 2.214 66 N HA -0.008 4.733 4.740 0.001 0.000 0.214 66 N C -0.751 174.821 175.510 0.105 0.000 1.132 66 N CA -0.228 52.845 53.050 0.037 0.000 0.856 66 N CB -0.418 38.126 38.487 0.095 0.000 1.020 66 N HN 0.524 nan 8.380 nan 0.000 0.509 67 H N 0.341 119.429 119.070 0.031 0.000 2.680 67 H HA -0.168 4.389 4.556 0.001 0.000 0.328 67 H C -0.832 174.514 175.328 0.030 0.000 1.139 67 H CA 0.719 56.783 56.048 0.026 0.000 1.124 67 H CB -1.657 28.117 29.762 0.021 0.000 1.584 67 H HN 0.492 nan 8.280 nan 0.000 0.410 68 N N 0.170 118.919 118.700 0.082 0.000 2.976 68 N HA 0.032 4.773 4.740 0.001 0.000 0.249 68 N C 0.232 175.775 175.510 0.054 0.000 1.258 68 N CA -0.119 52.977 53.050 0.076 0.000 0.864 68 N CB 0.998 39.538 38.487 0.088 0.000 1.551 68 N HN 0.067 nan 8.380 nan 0.000 0.607 69 S N 1.756 117.484 115.700 0.048 0.000 2.547 69 S HA 0.045 4.516 4.470 0.001 0.000 0.235 69 S C 1.583 176.216 174.600 0.055 0.000 0.980 69 S CA 0.649 58.872 58.200 0.039 0.000 0.941 69 S CB 0.199 63.419 63.200 0.033 0.000 0.763 69 S HN 0.506 nan 8.310 nan 0.000 0.532 70 R N 0.103 120.645 120.500 0.070 0.000 2.189 70 R HA 0.207 4.548 4.340 0.001 0.000 0.203 70 R C -0.272 176.102 176.300 0.124 0.000 1.012 70 R CA 0.573 56.728 56.100 0.092 0.000 1.015 70 R CB 0.287 30.631 30.300 0.074 0.000 0.938 70 R HN 0.252 nan 8.270 nan 0.000 0.472 71 I N 2.346 122.990 120.570 0.123 0.000 2.382 71 I HA 0.154 4.325 4.170 0.001 0.000 0.285 71 I C -0.598 175.613 176.117 0.157 0.000 1.007 71 I CA -1.366 60.039 61.300 0.175 0.000 1.142 71 I CB 1.337 39.456 38.000 0.198 0.000 1.289 71 I HN -0.049 nan 8.210 nan 0.000 0.453 72 L N 7.761 129.085 121.223 0.168 0.000 2.342 72 L HA 0.310 4.650 4.340 0.001 0.000 0.285 72 L C 0.154 177.086 176.870 0.105 0.000 1.095 72 L CA 0.300 55.186 54.840 0.078 0.000 0.843 72 L CB 0.052 42.078 42.059 -0.054 0.000 1.201 72 L HN 0.544 nan 8.230 nan 0.000 0.445 73 K N 5.024 125.411 120.400 -0.021 0.000 2.138 73 K HA 0.637 4.958 4.320 0.001 0.000 0.263 73 K C -1.118 175.394 176.600 -0.148 0.000 0.965 73 K CA -0.687 55.458 56.287 -0.237 0.000 0.868 73 K CB 0.913 33.273 32.500 -0.233 0.000 1.083 73 K HN 0.634 nan 8.250 nan 0.000 0.443 74 K N 1.511 121.803 120.400 -0.180 0.000 2.525 74 K HA 0.246 4.566 4.320 0.001 0.000 0.254 74 K C -1.506 175.068 176.600 -0.044 0.000 0.934 74 K CA -0.892 55.372 56.287 -0.039 0.000 0.802 74 K CB 2.080 34.634 32.500 0.091 0.000 1.295 74 K HN 0.739 nan 8.250 nan 0.000 0.433 75 S N -0.214 115.490 115.700 0.008 0.000 2.537 75 S HA 0.318 4.788 4.470 0.001 0.000 0.301 75 S C 0.064 174.726 174.600 0.103 0.000 1.092 75 S CA -0.940 57.286 58.200 0.042 0.000 1.048 75 S CB 1.489 64.715 63.200 0.043 0.000 1.053 75 S HN 0.735 nan 8.310 nan 0.000 0.501 76 C N 4.129 123.514 119.300 0.141 0.000 2.648 76 C HA 0.240 4.700 4.460 0.001 0.000 0.415 76 C C 1.777 176.859 174.990 0.153 0.000 1.366 76 C CA -0.500 58.635 59.018 0.194 0.000 1.756 76 C CB -1.919 25.986 27.740 0.275 0.000 2.549 76 C HN 0.953 nan 8.230 nan 0.000 0.597 77 L N 5.610 126.916 121.223 0.138 0.000 2.291 77 L HA 0.227 4.567 4.340 0.001 0.000 0.214 77 L C 1.769 178.653 176.870 0.024 0.000 1.120 77 L CA 1.251 56.140 54.840 0.082 0.000 0.799 77 L CB -0.939 41.169 42.059 0.082 0.000 0.925 77 L HN 1.150 nan 8.230 nan 0.000 0.446 78 G N -0.401 108.382 108.800 -0.028 0.000 2.460 78 G HA2 -0.118 3.843 3.960 0.001 0.000 0.207 78 G HA3 -0.118 3.843 3.960 0.001 0.000 0.207 78 G C -0.881 173.837 174.900 -0.305 0.000 1.170 78 G CA -0.173 44.726 45.100 -0.335 0.000 1.151 78 G HN 0.116 nan 8.290 nan 0.000 0.575 79 V N -0.671 119.133 119.914 -0.183 0.000 3.036 79 V HA 0.568 4.688 4.120 0.001 0.000 0.288 79 V C -0.777 175.346 176.094 0.048 0.000 1.407 79 V CA -0.098 62.209 62.300 0.012 0.000 0.983 79 V CB 1.779 33.679 31.823 0.127 0.000 1.128 79 V HN 1.511 nan 8.190 nan 0.000 0.439 80 V N 6.623 126.582 119.914 0.075 0.000 2.432 80 V HA 0.670 4.791 4.120 0.001 0.000 0.275 80 V C 0.344 176.464 176.094 0.042 0.000 1.043 80 V CA 0.265 62.594 62.300 0.048 0.000 0.925 80 V CB 1.099 32.945 31.823 0.038 0.000 0.985 80 V HN 1.090 nan 8.190 nan 0.000 0.466 81 V N 2.086 122.003 119.914 0.005 0.000 3.158 81 V HA 0.635 4.756 4.120 0.001 0.000 0.315 81 V C -0.009 176.046 176.094 -0.066 0.000 1.148 81 V CA -1.089 61.171 62.300 -0.067 0.000 1.042 81 V CB 1.802 33.584 31.823 -0.067 0.000 1.101 81 V HN 0.925 nan 8.190 nan 0.000 0.448 82 C N 2.615 121.854 119.300 -0.103 0.000 2.349 82 C HA 0.502 4.962 4.460 0.001 0.000 0.348 82 C C 2.151 177.110 174.990 -0.051 0.000 1.223 82 C CA 0.360 59.336 59.018 -0.070 0.000 1.746 82 C CB -0.475 27.217 27.740 -0.080 0.000 2.360 82 C HN 1.303 nan 8.230 nan 0.000 0.533 83 S N 4.217 119.898 115.700 -0.031 0.000 2.440 83 S HA -0.221 4.250 4.470 0.001 0.000 0.238 83 S C 1.737 176.325 174.600 -0.019 0.000 1.010 83 S CA 1.140 59.328 58.200 -0.019 0.000 0.972 83 S CB -0.418 62.776 63.200 -0.011 0.000 0.774 83 S HN 0.916 nan 8.310 nan 0.000 0.501 84 R N 0.940 121.426 120.500 -0.024 0.000 2.346 84 R HA 0.055 4.396 4.340 0.001 0.000 0.225 84 R C -0.260 176.025 176.300 -0.025 0.000 0.987 84 R CA 0.660 56.747 56.100 -0.021 0.000 1.106 84 R CB -0.578 29.710 30.300 -0.020 0.000 1.090 84 R HN 0.211 nan 8.270 nan 0.000 0.502 85 D N -0.826 119.554 120.400 -0.032 0.000 2.955 85 D HA -0.278 4.363 4.640 0.001 0.000 0.205 85 D C 0.518 176.791 176.300 -0.045 0.000 1.104 85 D CA 1.428 55.407 54.000 -0.036 0.000 1.005 85 D CB -1.858 38.932 40.800 -0.017 0.000 1.123 85 D HN 0.574 nan 8.370 nan 0.000 0.407 86 C N 0.129 119.402 119.300 -0.044 0.000 2.547 86 C HA 0.240 4.701 4.460 0.001 0.000 0.387 86 C C 0.760 175.719 174.990 -0.052 0.000 1.349 86 C CA 0.333 59.326 59.018 -0.042 0.000 1.626 86 C CB 0.185 27.899 27.740 -0.042 0.000 2.579 86 C HN 0.473 nan 8.230 nan 0.000 0.594 87 S N 2.693 118.372 115.700 -0.035 0.000 2.575 87 S HA 0.618 5.088 4.470 0.001 0.000 0.278 87 S C 0.153 174.742 174.600 -0.019 0.000 1.139 87 S CA 0.176 58.358 58.200 -0.030 0.000 0.954 87 S CB 1.454 64.644 63.200 -0.016 0.000 1.054 87 S HN 1.535 nan 8.310 nan 0.000 0.483 88 T N 2.172 116.716 114.554 -0.016 0.000 3.244 88 T HA 0.211 4.562 4.350 0.001 0.000 0.422 88 T C 1.009 175.706 174.700 -0.004 0.000 1.121 88 T CA 0.432 62.527 62.100 -0.009 0.000 1.112 88 T CB -0.185 68.681 68.868 -0.004 0.000 1.369 88 T HN 0.727 nan 8.240 nan 0.000 0.513 89 E N 0.612 120.811 120.200 -0.002 0.000 2.216 89 E HA -0.029 4.322 4.350 0.001 0.000 0.192 89 E C 1.780 178.381 176.600 0.002 0.000 0.973 89 E CA 0.440 56.840 56.400 -0.000 0.000 0.851 89 E CB 0.128 29.828 29.700 -0.000 0.000 0.804 89 E HN 0.754 nan 8.360 nan 0.000 0.477 90 E N 0.094 120.297 120.200 0.004 0.000 2.368 90 E HA 0.073 4.424 4.350 0.001 0.000 0.188 90 E C 0.734 177.339 176.600 0.009 0.000 1.061 90 E CA 0.405 56.808 56.400 0.006 0.000 0.933 90 E CB 0.181 29.885 29.700 0.007 0.000 1.091 90 E HN 0.214 nan 8.360 nan 0.000 0.458 91 G N 2.050 110.855 108.800 0.008 0.000 2.221 91 G HA2 -0.325 3.635 3.960 0.001 0.000 0.265 91 G HA3 -0.325 3.635 3.960 0.001 0.000 0.265 91 G C -0.197 174.714 174.900 0.019 0.000 1.041 91 G CA 0.110 45.217 45.100 0.011 0.000 0.807 91 G HN 0.305 nan 8.290 nan 0.000 0.502 92 R N 0.085 120.595 120.500 0.017 0.000 2.265 92 R HA 0.452 4.792 4.340 0.001 0.000 0.319 92 R C 0.156 176.462 176.300 0.010 0.000 1.006 92 R CA -0.751 55.367 56.100 0.030 0.000 0.880 92 R CB 1.173 31.491 30.300 0.030 0.000 1.077 92 R HN 0.001 nan 8.270 nan 0.000 0.454 93 K N 2.580 122.994 120.400 0.024 0.000 2.118 93 K HA 0.374 4.694 4.320 0.001 0.000 0.264 93 K C 0.271 176.740 176.600 -0.218 0.000 1.000 93 K CA -0.517 55.700 56.287 -0.117 0.000 0.929 93 K CB 1.323 33.739 32.500 -0.140 0.000 1.021 93 K HN 0.510 nan 8.250 nan 0.000 0.463 94 I N 3.115 123.458 120.570 -0.378 0.000 2.312 94 I HA 0.152 4.322 4.170 0.001 0.000 0.290 94 I C -0.896 174.954 176.117 -0.445 0.000 1.008 94 I CA -0.685 60.450 61.300 -0.275 0.000 1.226 94 I CB 0.420 38.336 38.000 -0.139 0.000 1.371 94 I HN 0.394 nan 8.210 nan 0.000 0.468 95 Y N 6.703 127.016 120.300 0.021 0.000 2.686 95 Y HA 0.416 4.967 4.550 0.001 0.000 0.331 95 Y C -0.021 175.900 175.900 0.036 0.000 0.996 95 Y CA -0.674 57.445 58.100 0.033 0.000 1.293 95 Y CB 0.668 39.151 38.460 0.038 0.000 1.092 95 Y HN 0.321 nan 8.280 nan 0.000 0.524 96 L N 2.901 124.203 121.223 0.132 0.000 2.417 96 L HA 0.380 4.721 4.340 0.001 0.000 0.268 96 L C 0.756 177.692 176.870 0.110 0.000 1.158 96 L CA -0.523 54.376 54.840 0.098 0.000 0.819 96 L CB 0.804 42.895 42.059 0.054 0.000 1.112 96 L HN 0.541 nan 8.230 nan 0.000 0.458 97 R N 3.031 123.588 120.500 0.094 0.000 2.267 97 R HA 0.255 4.595 4.340 0.001 0.000 0.319 97 R C -2.326 174.018 176.300 0.073 0.000 1.067 97 R CA -1.484 54.672 56.100 0.094 0.000 0.936 97 R CB 0.703 31.051 30.300 0.080 0.000 1.006 97 R HN 0.281 nan 8.270 nan 0.000 0.452 98 P HA -0.021 nan 4.420 nan 0.000 0.266 98 P C -1.113 176.217 177.300 0.051 0.000 1.195 98 P CA 0.071 63.205 63.100 0.057 0.000 0.768 98 P CB 0.917 32.651 31.700 0.058 0.000 0.838 99 A N 3.196 126.038 122.820 0.038 0.000 2.388 99 A HA 0.186 4.507 4.320 0.001 0.000 0.257 99 A C 1.330 178.935 177.584 0.034 0.000 1.095 99 A CA -0.193 51.863 52.037 0.032 0.000 0.791 99 A CB -0.315 18.699 19.000 0.023 0.000 1.029 99 A HN 0.454 nan 8.150 nan 0.000 0.489 100 I N 1.406 121.996 120.570 0.032 0.000 2.277 100 I HA -0.061 4.110 4.170 0.001 0.000 0.243 100 I C 1.679 177.809 176.117 0.023 0.000 1.094 100 I CA 0.667 61.986 61.300 0.032 0.000 1.393 100 I CB -1.656 36.363 38.000 0.031 0.000 1.078 100 I HN 0.661 nan 8.210 nan 0.000 0.417 101 C N 3.618 122.927 119.300 0.016 0.000 2.601 101 C HA -0.043 4.418 4.460 0.001 0.000 0.405 101 C C 1.995 176.993 174.990 0.013 0.000 1.441 101 C CA -0.489 58.536 59.018 0.011 0.000 1.555 101 C CB -0.715 27.030 27.740 0.008 0.000 2.450 101 C HN 0.384 nan 8.230 nan 0.000 0.614 102 D N 2.560 122.967 120.400 0.013 0.000 2.133 102 D HA -0.179 4.462 4.640 0.001 0.000 0.192 102 D C 1.996 178.303 176.300 0.011 0.000 1.001 102 D CA 1.690 55.698 54.000 0.013 0.000 0.844 102 D CB -0.108 40.699 40.800 0.012 0.000 0.944 102 D HN 0.793 nan 8.370 nan 0.000 0.447 103 K N 0.113 120.518 120.400 0.009 0.000 2.148 103 K HA -0.023 4.298 4.320 0.001 0.000 0.204 103 K C 1.935 178.540 176.600 0.008 0.000 1.050 103 K CA 0.926 57.218 56.287 0.008 0.000 0.942 103 K CB 0.043 32.547 32.500 0.006 0.000 0.724 103 K HN 0.032 nan 8.250 nan 0.000 0.446 104 A N 1.149 123.975 122.820 0.009 0.000 1.930 104 A HA -0.145 4.176 4.320 0.001 0.000 0.217 104 A C 2.038 179.629 177.584 0.012 0.000 1.175 104 A CA 1.191 53.234 52.037 0.010 0.000 0.627 104 A CB -0.413 18.594 19.000 0.011 0.000 0.815 104 A HN 0.287 nan 8.150 nan 0.000 0.443 105 R N -0.585 119.923 120.500 0.014 0.000 2.189 105 R HA -0.101 4.240 4.340 0.001 0.000 0.223 105 R C 2.111 178.419 176.300 0.012 0.000 1.092 105 R CA 1.342 57.451 56.100 0.016 0.000 0.989 105 R CB -0.158 30.153 30.300 0.019 0.000 0.876 105 R HN 0.709 nan 8.270 nan 0.000 0.457 106 Q N 0.023 119.829 119.800 0.010 0.000 2.033 106 Q HA -0.088 4.253 4.340 0.001 0.000 0.196 106 Q C 1.766 177.770 176.000 0.007 0.000 0.970 106 Q CA 1.398 57.205 55.803 0.008 0.000 0.828 106 Q CB 0.134 28.877 28.738 0.007 0.000 0.895 106 Q HN 0.216 nan 8.270 nan 0.000 0.440 107 K N 0.691 121.095 120.400 0.007 0.000 2.280 107 K HA -0.204 4.116 4.320 0.001 0.000 0.202 107 K C 2.032 178.636 176.600 0.007 0.000 1.047 107 K CA 0.997 57.287 56.287 0.006 0.000 0.942 107 K CB -0.028 32.476 32.500 0.006 0.000 0.739 107 K HN 0.268 nan 8.250 nan 0.000 0.457 108 Q N 1.435 121.241 119.800 0.009 0.000 2.062 108 Q HA -0.141 4.200 4.340 0.001 0.000 0.196 108 Q C 1.750 177.754 176.000 0.008 0.000 0.967 108 Q CA 1.076 56.885 55.803 0.010 0.000 0.832 108 Q CB 0.152 28.898 28.738 0.014 0.000 0.899 108 Q HN 0.334 nan 8.270 nan 0.000 0.442 109 Q N -0.162 119.643 119.800 0.008 0.000 2.443 109 Q HA -0.145 4.195 4.340 0.001 0.000 0.213 109 Q C 1.771 177.773 176.000 0.003 0.000 0.982 109 Q CA 0.956 56.763 55.803 0.006 0.000 0.894 109 Q CB 0.043 28.784 28.738 0.006 0.000 0.947 109 Q HN 0.325 nan 8.270 nan 0.000 0.480 110 R N 0.606 121.108 120.500 0.003 0.000 2.156 110 R HA 0.084 4.425 4.340 0.001 0.000 0.207 110 R C 0.353 176.653 176.300 0.001 0.000 1.040 110 R CA 0.154 56.255 56.100 0.002 0.000 1.013 110 R CB 0.160 30.461 30.300 0.002 0.000 0.931 110 R HN 0.097 nan 8.270 nan 0.000 0.465 111 K N 1.628 122.030 120.400 0.002 0.000 2.469 111 K HA 0.056 4.377 4.320 0.001 0.000 0.274 111 K C 0.023 176.622 176.600 -0.001 0.000 0.983 111 K CA 0.211 56.498 56.287 0.001 0.000 0.974 111 K CB 0.671 33.173 32.500 0.003 0.000 0.913 111 K HN -0.070 nan 8.250 nan 0.000 0.493 112 S N 0.963 116.662 115.700 -0.002 0.000 2.617 112 S HA 0.035 4.506 4.470 0.001 0.000 0.269 112 S C 0.144 174.740 174.600 -0.006 0.000 1.292 112 S CA -0.949 57.248 58.200 -0.005 0.000 1.010 112 S CB 0.961 64.158 63.200 -0.004 0.000 0.944 112 S HN 0.685 nan 8.310 nan 0.000 0.536 113 C N 4.725 124.019 119.300 -0.011 0.000 2.657 113 C HA 0.198 4.659 4.460 0.001 0.000 0.420 113 C C -0.767 174.215 174.990 -0.012 0.000 1.323 113 C CA -1.483 57.526 59.018 -0.015 0.000 1.894 113 C CB -0.125 27.602 27.740 -0.023 0.000 2.681 113 C HN 0.666 nan 8.230 nan 0.000 0.613 114 P HA -0.009 nan 4.420 nan 0.000 0.241 114 P C 0.407 177.702 177.300 -0.009 0.000 1.191 114 P CA 1.200 64.296 63.100 -0.007 0.000 0.771 114 P CB 0.219 31.918 31.700 -0.003 0.000 0.929 115 N N 0.522 119.213 118.700 -0.015 0.000 2.531 115 N HA -0.046 4.695 4.740 0.001 0.000 0.223 115 N C 1.458 176.959 175.510 -0.015 0.000 1.023 115 N CA 1.016 54.056 53.050 -0.016 0.000 1.124 115 N CB -0.720 37.753 38.487 -0.024 0.000 1.427 115 N HN 0.060 nan 8.380 nan 0.000 0.558 116 C N 0.357 119.645 119.300 -0.019 0.000 2.613 116 C HA 0.407 4.868 4.460 0.001 0.000 0.273 116 C C 0.897 175.879 174.990 -0.013 0.000 1.304 116 C CA -0.336 58.672 59.018 -0.016 0.000 1.702 116 C CB -1.728 26.000 27.740 -0.019 0.000 1.792 116 C HN 0.622 nan 8.230 nan 0.000 0.588 117 N N 0.637 119.329 118.700 -0.013 0.000 2.678 117 N HA -0.136 4.605 4.740 0.001 0.000 0.250 117 N C 0.522 176.026 175.510 -0.010 0.000 1.136 117 N CA 1.156 54.200 53.050 -0.010 0.000 0.757 117 N CB -1.224 37.258 38.487 -0.007 0.000 1.135 117 N HN 0.869 nan 8.380 nan 0.000 0.565 118 G N -0.039 108.753 108.800 -0.013 0.000 2.510 118 G HA2 0.498 4.459 3.960 0.001 0.000 0.280 118 G HA3 0.498 4.459 3.960 0.001 0.000 0.280 118 G C -2.642 172.250 174.900 -0.012 0.000 1.386 118 G CA -0.507 44.586 45.100 -0.013 0.000 1.047 118 G HN 0.228 nan 8.290 nan 0.000 0.527 119 P HA 0.341 nan 4.420 nan 0.000 0.284 119 P C -0.559 176.734 177.300 -0.012 0.000 1.253 119 P CA -0.296 62.799 63.100 -0.009 0.000 0.800 119 P CB 1.640 33.336 31.700 -0.007 0.000 0.961 120 L N 2.268 123.485 121.223 -0.009 0.000 2.379 120 L HA 0.563 4.904 4.340 0.001 0.000 0.269 120 L C 0.654 177.521 176.870 -0.006 0.000 1.084 120 L CA -0.626 54.208 54.840 -0.010 0.000 0.802 120 L CB 0.721 42.777 42.059 -0.005 0.000 1.175 120 L HN 0.342 nan 8.230 nan 0.000 0.448 121 K N 2.409 122.806 120.400 -0.005 0.000 2.482 121 K HA 0.461 4.781 4.320 0.001 0.000 0.251 121 K C -1.582 175.021 176.600 0.005 0.000 0.936 121 K CA -0.516 55.771 56.287 -0.000 0.000 0.791 121 K CB 1.664 34.164 32.500 -0.000 0.000 1.213 121 K HN 0.353 nan 8.250 nan 0.000 0.428 122 L N 6.236 127.462 121.223 0.006 0.000 2.282 122 L HA 0.504 4.844 4.340 0.001 0.000 0.287 122 L C -1.055 175.816 176.870 0.002 0.000 1.075 122 L CA -0.139 54.704 54.840 0.006 0.000 0.839 122 L CB 0.021 42.083 42.059 0.005 0.000 1.219 122 L HN 0.718 nan 8.230 nan 0.000 0.434 123 I N 8.396 128.968 120.570 0.003 0.000 2.396 123 I HA 0.285 4.456 4.170 0.001 0.000 0.289 123 I C -1.862 174.230 176.117 -0.042 0.000 1.056 123 I CA -1.548 59.754 61.300 0.004 0.000 1.365 123 I CB 0.802 38.826 38.000 0.039 0.000 1.407 123 I HN 0.514 nan 8.210 nan 0.000 0.509 124 P HA 0.143 nan 4.420 nan 0.000 0.281 124 P C -0.570 176.742 177.300 0.019 0.000 1.264 124 P CA -0.606 62.478 63.100 -0.026 0.000 0.824 124 P CB 1.664 33.362 31.700 -0.004 0.000 1.092 125 C N 1.480 120.823 119.300 0.073 0.000 2.411 125 C HA 0.579 5.040 4.460 0.001 0.000 0.358 125 C C 1.275 176.363 174.990 0.163 0.000 1.349 125 C CA -0.189 58.998 59.018 0.281 0.000 2.326 125 C CB -0.470 27.490 27.740 0.366 0.000 2.166 125 C HN 0.897 nan 8.230 nan 0.000 0.609 126 R N 0.693 121.286 120.500 0.157 0.000 2.583 126 R HA 0.068 4.409 4.340 0.001 0.000 0.072 126 R C 0.412 176.772 176.300 0.101 0.000 0.509 126 R CA 0.455 56.618 56.100 0.105 0.000 0.746 126 R CB -1.458 28.870 30.300 0.045 0.000 0.903 126 R HN 0.796 nan 8.270 nan 0.000 0.591 127 G N 0.825 109.656 108.800 0.051 0.000 3.262 127 G HA2 -0.125 3.835 3.960 0.001 0.000 0.222 127 G HA3 -0.125 3.835 3.960 0.001 0.000 0.222 127 G C -0.152 174.790 174.900 0.069 0.000 1.269 127 G CA 0.443 45.543 45.100 0.000 0.000 1.032 127 G HN 0.559 nan 8.290 nan 0.000 0.502 128 H N -1.522 117.562 119.070 0.023 0.000 3.108 128 H HA 0.373 4.930 4.556 0.001 0.000 0.301 128 H C 1.099 176.527 175.328 0.166 0.000 1.139 128 H CA -0.518 55.563 56.048 0.054 0.000 1.552 128 H CB 0.411 30.158 29.762 -0.025 0.000 1.663 128 H HN 0.208 nan 8.280 nan 0.000 0.517 129 G N 2.917 111.904 108.800 0.313 0.000 2.269 129 G HA2 -0.309 3.651 3.960 0.001 0.000 0.277 129 G HA3 -0.309 3.651 3.960 0.001 0.000 0.277 129 G C 1.134 176.214 174.900 0.299 0.000 1.008 129 G CA 0.818 46.053 45.100 0.225 0.000 0.774 129 G HN 1.663 nan 8.290 nan 0.000 0.511 130 G N -2.923 106.010 108.800 0.222 0.000 2.157 130 G HA2 -0.100 3.861 3.960 0.001 0.000 0.239 130 G HA3 -0.100 3.861 3.960 0.001 0.000 0.239 130 G C 0.133 175.015 174.900 -0.031 0.000 0.982 130 G CA 0.393 45.541 45.100 0.080 0.000 0.650 130 G HN 1.141 nan 8.290 nan 0.000 0.527 131 F N 0.364 120.295 119.950 -0.032 0.000 2.522 131 F HA 0.613 5.140 4.527 0.001 0.000 0.324 131 F C -2.008 173.797 175.800 0.008 0.000 1.077 131 F CA -2.850 55.128 58.000 -0.038 0.000 0.944 131 F CB 1.588 40.519 39.000 -0.115 0.000 1.175 131 F HN -0.233 nan 8.300 nan 0.000 0.468 132 P HA -0.050 nan 4.420 nan 0.000 0.261 132 P C -0.484 176.900 177.300 0.140 0.000 1.165 132 P CA 0.140 63.331 63.100 0.152 0.000 0.759 132 P CB 0.207 31.985 31.700 0.129 0.000 0.772 133 V N 3.811 123.771 119.914 0.077 0.000 2.788 133 V HA 0.074 4.194 4.120 0.001 0.000 0.307 133 V C 1.061 177.161 176.094 0.010 0.000 1.069 133 V CA 0.783 63.055 62.300 -0.046 0.000 1.173 133 V CB 0.056 31.663 31.823 -0.360 0.000 0.925 133 V HN 0.711 nan 8.190 nan 0.000 0.492 134 T N 1.950 116.489 114.554 -0.025 0.000 2.942 134 T HA 0.669 5.020 4.350 0.001 0.000 0.289 134 T C -0.526 174.070 174.700 -0.174 0.000 1.044 134 T CA -0.978 61.066 62.100 -0.094 0.000 1.023 134 T CB 2.066 70.866 68.868 -0.114 0.000 1.123 134 T HN 0.532 nan 8.240 nan 0.000 0.512 135 N N -0.595 117.887 118.700 -0.364 0.000 2.469 135 N HA 0.798 5.538 4.740 0.001 0.000 0.286 135 N C -1.820 173.185 175.510 -0.842 0.000 1.275 135 N CA -0.908 51.918 53.050 -0.374 0.000 0.790 135 N CB 1.425 39.937 38.487 0.040 0.000 1.446 135 N HN 0.663 nan 8.380 nan 0.000 0.501 136 F N 0.032 119.685 119.950 -0.494 0.000 2.630 136 F HA 0.416 4.944 4.527 0.001 0.000 0.325 136 F C -1.299 174.316 175.800 -0.308 0.000 1.184 136 F CA -0.646 57.201 58.000 -0.255 0.000 1.011 136 F CB 1.096 39.957 39.000 -0.231 0.000 1.268 136 F HN 0.285 nan 8.300 nan 0.000 0.480 137 W N 2.900 124.314 121.300 0.189 0.000 2.632 137 W HA 0.801 5.462 4.660 0.001 0.000 0.328 137 W C -0.448 176.242 176.519 0.285 0.000 1.044 137 W CA -1.002 56.538 57.345 0.324 0.000 1.225 137 W CB 1.933 31.732 29.460 0.565 0.000 1.396 137 W HN 0.372 nan 8.180 nan 0.000 0.499 138 R N 2.694 123.517 120.500 0.539 0.000 2.508 138 R HA 0.154 4.494 4.340 0.001 0.000 0.283 138 R C -1.360 175.209 176.300 0.449 0.000 1.120 138 R CA -0.655 55.677 56.100 0.387 0.000 0.958 138 R CB 1.227 31.652 30.300 0.207 0.000 1.215 138 R HN 0.706 nan 8.270 nan 0.000 0.427 139 H N 3.387 122.646 119.070 0.316 0.000 2.652 139 H HA 0.159 4.715 4.556 0.001 0.000 0.298 139 H C -1.255 174.200 175.328 0.210 0.000 1.076 139 H CA 0.154 56.387 56.048 0.309 0.000 1.360 139 H CB 1.510 31.421 29.762 0.250 0.000 1.421 139 H HN 0.684 nan 8.280 nan 0.000 0.464 140 D N 3.912 124.223 120.400 -0.149 0.000 3.018 140 D HA 0.292 4.933 4.640 0.001 0.000 0.331 140 D C 1.026 177.159 176.300 -0.278 0.000 1.334 140 D CA 0.717 54.616 54.000 -0.169 0.000 0.900 140 D CB -0.423 40.280 40.800 -0.162 0.000 1.059 140 D HN 1.045 nan 8.370 nan 0.000 0.498 141 G N 1.898 110.302 108.800 -0.660 0.000 2.972 141 G HA2 -0.400 3.561 3.960 0.001 0.000 0.265 141 G HA3 -0.400 3.561 3.960 0.001 0.000 0.265 141 G C 1.122 175.757 174.900 -0.442 0.000 1.506 141 G CA 0.146 45.001 45.100 -0.408 0.000 1.016 141 G HN 0.427 nan 8.290 nan 0.000 0.563 142 R N 1.218 121.326 120.500 -0.654 0.000 2.285 142 R HA 0.311 4.652 4.340 0.001 0.000 0.213 142 R C 0.493 176.402 176.300 -0.652 0.000 1.068 142 R CA 1.857 57.509 56.100 -0.746 0.000 1.004 142 R CB -0.386 29.308 30.300 -1.010 0.000 0.873 142 R HN 0.725 nan 8.270 nan 0.000 0.467 143 F N -2.842 117.136 119.950 0.046 0.000 2.711 143 F HA 0.454 4.981 4.527 0.001 0.000 0.313 143 F C -0.888 175.047 175.800 0.225 0.000 1.141 143 F CA -2.268 55.800 58.000 0.113 0.000 0.941 143 F CB 0.756 39.778 39.000 0.037 0.000 1.349 143 F HN -0.397 nan 8.300 nan 0.000 0.464 144 I N 2.191 123.095 120.570 0.556 0.000 2.339 144 I HA 0.360 4.531 4.170 0.001 0.000 0.290 144 I C -1.132 175.284 176.117 0.498 0.000 0.994 144 I CA -0.457 61.202 61.300 0.599 0.000 1.191 144 I CB 0.941 39.299 38.000 0.597 0.000 1.343 144 I HN 0.306 nan 8.210 nan 0.000 0.458 145 F N 5.995 126.104 119.950 0.264 0.000 2.379 145 F HA 0.445 4.973 4.527 0.001 0.000 0.332 145 F C -0.151 175.696 175.800 0.079 0.000 1.096 145 F CA -0.470 57.589 58.000 0.099 0.000 1.105 145 F CB 1.001 40.028 39.000 0.044 0.000 1.189 145 F HN 0.222 nan 8.300 nan 0.000 0.515 146 F N 2.571 122.431 119.950 -0.151 0.000 2.563 146 F HA 0.586 5.114 4.527 0.001 0.000 0.316 146 F C -0.913 174.723 175.800 -0.273 0.000 1.076 146 F CA -0.415 57.354 58.000 -0.384 0.000 0.921 146 F CB 1.681 40.247 39.000 -0.724 0.000 1.209 146 F HN 0.480 nan 8.300 nan 0.000 0.462 147 Q N 3.472 122.574 119.800 -1.165 0.000 2.403 147 Q HA 0.524 4.865 4.340 0.001 0.000 0.267 147 Q C -2.025 173.569 176.000 -0.677 0.000 0.991 147 Q CA -0.621 54.801 55.803 -0.635 0.000 0.906 147 Q CB 2.108 30.648 28.738 -0.329 0.000 1.422 147 Q HN 0.827 nan 8.270 nan 0.000 0.400 148 S N 2.331 117.821 115.700 -0.350 0.000 2.632 148 S HA 0.722 5.193 4.470 0.001 0.000 0.289 148 S C -1.081 173.377 174.600 -0.236 0.000 1.115 148 S CA -0.994 57.087 58.200 -0.198 0.000 0.889 148 S CB 2.118 65.270 63.200 -0.079 0.000 1.116 148 S HN 0.538 nan 8.310 nan 0.000 0.486 149 K N 0.889 121.096 120.400 -0.321 0.000 2.616 149 K HA 0.640 4.961 4.320 0.001 0.000 0.241 149 K C -0.173 175.750 176.600 -1.130 0.000 0.961 149 K CA -0.317 55.511 56.287 -0.766 0.000 0.942 149 K CB 1.271 33.520 32.500 -0.418 0.000 1.153 149 K HN 1.190 nan 8.250 nan 0.000 0.452 150 G N 1.830 109.454 108.800 -1.960 0.000 2.334 150 G HA2 -0.048 3.913 3.960 0.001 0.000 0.315 150 G HA3 -0.048 3.913 3.960 0.001 0.000 0.315 150 G C -1.749 172.747 174.900 -0.673 0.000 1.284 150 G CA -0.873 43.555 45.100 -1.120 0.000 0.985 150 G HN 0.436 nan 8.290 nan 0.000 0.504 151 E N -0.194 119.765 120.200 -0.403 0.000 2.334 151 E HA 0.329 4.680 4.350 0.001 0.000 0.280 151 E C -0.655 175.706 176.600 -0.398 0.000 0.899 151 E CA -0.785 55.416 56.400 -0.332 0.000 0.813 151 E CB 0.513 30.188 29.700 -0.041 0.000 1.318 151 E HN 0.623 nan 8.360 nan 0.000 0.399 152 H N 3.696 122.534 119.070 -0.387 0.000 3.187 152 H HA -0.040 4.517 4.556 0.001 0.000 0.286 152 H C -0.126 174.963 175.328 -0.397 0.000 0.944 152 H CA 0.617 56.303 56.048 -0.604 0.000 1.429 152 H CB 0.281 29.262 29.762 -1.302 0.000 1.483 152 H HN 0.509 nan 8.280 nan 0.000 0.555 153 D N 3.445 123.743 120.400 -0.170 0.000 3.179 153 D HA 0.053 4.693 4.640 0.001 0.000 0.267 153 D C -0.179 176.163 176.300 0.070 0.000 1.348 153 D CA -0.611 53.373 54.000 -0.027 0.000 0.897 153 D CB -0.351 40.471 40.800 0.037 0.000 1.062 153 D HN 0.752 nan 8.370 nan 0.000 0.494 154 H N -3.222 115.929 119.070 0.135 0.000 3.081 154 H HA 0.433 4.990 4.556 0.001 0.000 0.322 154 H C -3.205 172.253 175.328 0.217 0.000 1.266 154 H CA -1.431 54.715 56.048 0.162 0.000 1.279 154 H CB -0.089 29.773 29.762 0.166 0.000 1.954 154 H HN -0.215 nan 8.280 nan 0.000 0.530 155 P HA 0.108 nan 4.420 nan 0.000 0.267 155 P C -0.574 176.818 177.300 0.153 0.000 1.200 155 P CA -0.240 62.901 63.100 0.069 0.000 0.772 155 P CB 0.949 32.522 31.700 -0.212 0.000 0.855 156 R N 3.280 123.641 120.500 -0.231 0.000 2.449 156 R HA 0.193 4.534 4.340 0.001 0.000 0.296 156 R C -1.496 174.670 176.300 -0.224 0.000 1.047 156 R CA -1.237 54.588 56.100 -0.458 0.000 1.018 156 R CB -0.397 29.224 30.300 -1.132 0.000 0.962 156 R HN 0.490 nan 8.270 nan 0.000 0.428 157 P HA -0.011 nan 4.420 nan 0.000 0.282 157 P C -0.644 176.736 177.300 0.132 0.000 1.286 157 P CA -0.229 62.956 63.100 0.142 0.000 0.777 157 P CB 0.606 32.422 31.700 0.192 0.000 1.184 158 E N -0.755 119.528 120.200 0.138 0.000 2.349 158 E HA 0.242 4.593 4.350 0.001 0.000 0.262 158 E C 0.018 176.688 176.600 0.116 0.000 1.088 158 E CA -0.467 56.007 56.400 0.124 0.000 0.899 158 E CB 0.240 29.997 29.700 0.095 0.000 1.044 158 E HN 0.363 nan 8.360 nan 0.000 0.420 159 T N 1.168 115.778 114.554 0.093 0.000 2.868 159 T HA 0.006 4.357 4.350 0.001 0.000 0.292 159 T C 1.189 175.889 174.700 -0.001 0.000 1.028 159 T CA -0.605 61.498 62.100 0.004 0.000 1.059 159 T CB 1.038 69.888 68.868 -0.030 0.000 0.991 159 T HN 0.513 nan 8.240 nan 0.000 0.531 160 K N 0.423 120.806 120.400 -0.028 0.000 2.089 160 K HA -0.215 4.105 4.320 0.001 0.000 0.210 160 K C 2.074 178.669 176.600 -0.009 0.000 1.048 160 K CA 1.839 58.118 56.287 -0.013 0.000 0.926 160 K CB -0.583 31.901 32.500 -0.027 0.000 0.714 160 K HN 0.609 nan 8.250 nan 0.000 0.448 161 L N -0.032 121.181 121.223 -0.017 0.000 2.083 161 L HA -0.116 4.224 4.340 0.001 0.000 0.209 161 L C 1.975 178.849 176.870 0.006 0.000 1.083 161 L CA 1.554 56.389 54.840 -0.009 0.000 0.752 161 L CB -0.674 41.377 42.059 -0.013 0.000 0.899 161 L HN 0.084 nan 8.230 nan 0.000 0.433 162 E N 1.314 121.524 120.200 0.018 0.000 2.051 162 E HA -0.089 4.261 4.350 0.001 0.000 0.189 162 E C 2.422 179.039 176.600 0.028 0.000 0.979 162 E CA 1.145 57.562 56.400 0.030 0.000 0.803 162 E CB -0.382 29.348 29.700 0.049 0.000 0.761 162 E HN 0.574 nan 8.360 nan 0.000 0.451 163 A N 2.077 124.915 122.820 0.030 0.000 1.892 163 A HA -0.277 4.043 4.320 0.001 0.000 0.218 163 A C 2.111 179.706 177.584 0.019 0.000 1.188 163 A CA 1.957 54.012 52.037 0.030 0.000 0.631 163 A CB -0.684 18.335 19.000 0.032 0.000 0.822 163 A HN 0.299 nan 8.150 nan 0.000 0.447 164 E N -0.383 119.825 120.200 0.012 0.000 2.265 164 E HA -0.089 4.262 4.350 0.001 0.000 0.196 164 E C 1.994 178.598 176.600 0.007 0.000 0.996 164 E CA 0.781 57.184 56.400 0.007 0.000 0.832 164 E CB -0.226 29.474 29.700 0.000 0.000 0.756 164 E HN 0.588 nan 8.360 nan 0.000 0.491 165 A N 1.004 123.830 122.820 0.009 0.000 1.930 165 A HA -0.171 4.150 4.320 0.001 0.000 0.217 165 A C 2.045 179.635 177.584 0.010 0.000 1.175 165 A CA 1.193 53.236 52.037 0.009 0.000 0.627 165 A CB -0.260 18.747 19.000 0.012 0.000 0.815 165 A HN 0.161 nan 8.150 nan 0.000 0.443 166 R N -1.204 119.304 120.500 0.013 0.000 2.070 166 R HA -0.077 4.263 4.340 0.001 0.000 0.227 166 R C 2.431 178.737 176.300 0.009 0.000 1.147 166 R CA 1.435 57.542 56.100 0.013 0.000 0.924 166 R CB -0.416 29.894 30.300 0.016 0.000 0.827 166 R HN 0.377 nan 8.270 nan 0.000 0.431 167 R N 1.297 121.803 120.500 0.009 0.000 2.140 167 R HA -0.131 4.210 4.340 0.001 0.000 0.250 167 R C 0.857 177.160 176.300 0.004 0.000 1.150 167 R CA 1.892 57.996 56.100 0.007 0.000 0.966 167 R CB -0.543 29.761 30.300 0.007 0.000 0.869 167 R HN 0.304 nan 8.270 nan 0.000 0.445 168 A N -0.055 122.767 122.820 0.004 0.000 3.117 168 A HA 0.305 4.625 4.320 0.001 0.000 0.255 168 A C -0.039 177.546 177.584 0.002 0.000 1.583 168 A CA -0.082 51.956 52.037 0.002 0.000 1.234 168 A CB -0.409 18.591 19.000 0.000 0.000 1.076 168 A HN 0.290 nan 8.150 nan 0.000 0.653 169 M N -0.819 118.783 119.600 0.003 0.000 2.907 169 M HA 0.317 4.797 4.480 0.001 0.000 0.282 169 M C 0.972 177.274 176.300 0.002 0.000 1.259 169 M CA -0.503 54.798 55.300 0.003 0.000 0.753 169 M CB 1.899 34.501 32.600 0.004 0.000 1.744 169 M HN 0.447 nan 8.290 nan 0.000 0.434 170 K N 0.228 120.629 120.400 0.002 0.000 2.214 170 K HA 0.512 4.833 4.320 0.001 0.000 0.210 170 K C 0.418 177.019 176.600 0.002 0.000 1.036 170 K CA 0.581 56.868 56.287 0.001 0.000 0.958 170 K CB 0.224 32.725 32.500 0.001 0.000 0.973 170 K HN 0.551 nan 8.250 nan 0.000 0.466 171 K N 0.000 120.401 120.400 0.002 0.000 2.780 171 K HA 0.000 4.321 4.320 0.001 0.000 0.191 171 K CA 0.000 nan 56.287 nan 0.000 0.838 171 K CB 0.000 nan 32.500 nan 0.000 1.064 171 K HN 0.000 nan 8.250 nan 0.000 0.543