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 1fwu_1_A DATA FIRST_RESID 2 DATA SEQUENCE DARQFLIYNE DHKRcVDALS AISVQTATcN PEAESQKFRW VSDSQIMSVA DATA SEQUENCE FKLcLGVPSK TDWASVTLYA cDSKSEYQKW EcKNDTLFGI KGTELYFNYG DATA SEQUENCE NRQEKNIKLY KGSGLWSRWK VYGTTDDLcS RGYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.359 176.300 0.098 0.000 2.045 2 D CA 0.000 54.044 54.000 0.072 0.000 0.868 2 D CB 0.000 40.844 40.800 0.073 0.000 0.688 3 A N 2.701 125.573 122.820 0.088 0.000 2.219 3 A HA -0.134 4.181 4.320 -0.009 0.000 0.201 3 A C 1.821 179.484 177.584 0.131 0.000 1.345 3 A CA 1.004 53.100 52.037 0.098 0.000 0.930 3 A CB -0.456 18.575 19.000 0.053 0.000 0.743 3 A HN 0.443 nan 8.150 nan 0.000 0.519 4 R N -0.828 119.736 120.500 0.107 0.000 2.265 4 R HA 0.084 4.419 4.340 -0.009 0.000 0.194 4 R C 0.506 176.951 176.300 0.241 0.000 0.931 4 R CA 0.110 56.299 56.100 0.149 0.000 1.032 4 R CB 0.078 30.461 30.300 0.138 0.000 0.980 4 R HN 0.700 nan 8.270 nan 0.000 0.497 5 Q N 0.258 120.160 119.800 0.170 0.000 2.394 5 Q HA 0.259 4.593 4.340 -0.009 0.000 0.248 5 Q C -0.812 175.347 176.000 0.264 0.000 0.992 5 Q CA 0.085 55.965 55.803 0.128 0.000 0.888 5 Q CB 0.921 29.669 28.738 0.016 0.000 1.257 5 Q HN 0.139 nan 8.270 nan 0.000 0.462 6 F N -1.962 118.031 119.950 0.072 0.000 2.773 6 F HA 0.579 5.100 4.527 -0.010 0.000 0.314 6 F C -2.232 173.648 175.800 0.133 0.000 1.160 6 F CA -1.464 56.593 58.000 0.094 0.000 0.920 6 F CB 0.637 39.690 39.000 0.088 0.000 1.323 6 F HN 0.223 nan 8.300 nan 0.000 0.457 7 L N 2.507 123.931 121.223 0.335 0.000 2.325 7 L HA 0.573 4.908 4.340 -0.009 0.000 0.278 7 L C -0.387 176.695 176.870 0.352 0.000 1.023 7 L CA -0.684 54.293 54.840 0.228 0.000 0.811 7 L CB 1.690 43.838 42.059 0.148 0.000 1.249 7 L HN 0.578 nan 8.230 nan 0.000 0.431 8 I N 3.226 123.901 120.570 0.174 0.000 2.297 8 I HA 0.191 4.356 4.170 -0.009 0.000 0.291 8 I C -1.053 175.288 176.117 0.374 0.000 1.033 8 I CA -0.497 60.896 61.300 0.155 0.000 1.253 8 I CB 0.455 38.260 38.000 -0.325 0.000 1.396 8 I HN 0.450 nan 8.210 nan 0.000 0.476 9 Y N 7.837 128.336 120.300 0.331 0.000 2.377 9 Y HA 0.369 4.916 4.550 -0.006 0.000 0.339 9 Y C -0.350 175.665 175.900 0.192 0.000 1.011 9 Y CA -0.857 57.412 58.100 0.282 0.000 1.093 9 Y CB 1.325 39.965 38.460 0.301 0.000 1.201 9 Y HN 0.516 nan 8.280 nan 0.000 0.455 10 N N 5.601 123.909 118.700 -0.653 0.000 2.476 10 N HA 0.076 4.811 4.740 -0.009 0.000 0.257 10 N C 0.457 175.337 175.510 -1.050 0.000 0.970 10 N CA -0.039 52.432 53.050 -0.965 0.000 0.938 10 N CB 1.297 39.103 38.487 -1.136 0.000 1.144 10 N HN 1.080 nan 8.380 nan 0.000 0.500 11 E N 2.879 122.621 120.200 -0.764 0.000 2.058 11 E HA -0.259 4.086 4.350 -0.009 0.000 0.194 11 E C 0.563 177.034 176.600 -0.216 0.000 0.997 11 E CA 1.588 57.732 56.400 -0.426 0.000 0.801 11 E CB 0.145 29.805 29.700 -0.067 0.000 0.746 11 E HN 0.666 nan 8.360 nan 0.000 0.450 12 D N -0.884 119.421 120.400 -0.159 0.000 2.123 12 D HA -0.169 4.466 4.640 -0.009 0.000 0.196 12 D C 1.542 177.760 176.300 -0.136 0.000 0.992 12 D CA 1.477 55.428 54.000 -0.082 0.000 0.833 12 D CB -0.021 40.799 40.800 0.033 0.000 0.954 12 D HN 0.310 nan 8.370 nan 0.000 0.455 13 H N -0.513 118.481 119.070 -0.128 0.000 2.544 13 H HA 0.274 4.822 4.556 -0.014 0.000 0.269 13 H C 0.224 175.511 175.328 -0.068 0.000 0.970 13 H CA 0.467 56.457 56.048 -0.097 0.000 1.219 13 H CB 0.307 30.011 29.762 -0.096 0.000 1.421 13 H HN -0.030 nan 8.280 nan 0.000 0.555 14 K N 0.658 121.035 120.400 -0.038 0.000 3.150 14 K HA -0.211 4.103 4.320 -0.009 0.000 0.267 14 K C -0.643 176.049 176.600 0.153 0.000 1.028 14 K CA 0.357 56.707 56.287 0.104 0.000 0.753 14 K CB -0.922 31.694 32.500 0.193 0.000 1.288 14 K HN 0.372 nan 8.250 nan 0.000 0.473 15 R N -0.835 119.670 120.500 0.009 0.000 2.808 15 R HA 0.569 4.903 4.340 -0.009 0.000 0.272 15 R C -0.787 175.540 176.300 0.043 0.000 0.995 15 R CA -0.869 55.244 56.100 0.021 0.000 0.917 15 R CB 1.930 32.196 30.300 -0.057 0.000 1.217 15 R HN 0.159 nan 8.270 nan 0.000 0.471 16 c N 0.915 119.526 118.600 0.019 0.000 2.529 16 c HA 0.481 5.046 4.570 -0.009 0.000 0.329 16 c C 0.212 174.312 174.090 0.016 0.000 1.194 16 c CA -0.746 55.620 56.329 0.062 0.000 1.779 16 c CB 1.780 44.254 42.510 -0.059 0.000 2.322 16 c HN 0.514 nan 8.230 nan 0.000 0.500 17 V N 2.482 122.421 119.914 0.043 0.000 2.655 17 V HA 0.174 4.289 4.120 -0.009 0.000 0.300 17 V C -0.079 176.062 176.094 0.078 0.000 1.044 17 V CA 0.855 63.128 62.300 -0.045 0.000 1.095 17 V CB 0.874 32.556 31.823 -0.235 0.000 0.952 17 V HN 0.896 nan 8.190 nan 0.000 0.485 18 D N 3.331 123.751 120.400 0.033 0.000 2.686 18 D HA 0.548 5.183 4.640 -0.009 0.000 0.249 18 D C -0.268 176.074 176.300 0.070 0.000 1.260 18 D CA -0.266 53.770 54.000 0.059 0.000 0.910 18 D CB 1.625 42.414 40.800 -0.018 0.000 1.323 18 D HN 0.768 nan 8.370 nan 0.000 0.561 19 A N 4.267 127.167 122.820 0.133 0.000 2.354 19 A HA 0.400 4.715 4.320 -0.009 0.000 0.281 19 A C 0.867 178.529 177.584 0.131 0.000 1.174 19 A CA -0.240 51.861 52.037 0.107 0.000 0.828 19 A CB 0.197 19.299 19.000 0.170 0.000 1.099 19 A HN 0.766 nan 8.150 nan 0.000 0.516 20 L N 2.044 123.252 121.223 -0.026 0.000 2.425 20 L HA 0.187 4.522 4.340 -0.009 0.000 0.215 20 L C 1.013 177.850 176.870 -0.055 0.000 1.065 20 L CA 0.964 55.815 54.840 0.019 0.000 0.842 20 L CB 0.011 42.051 42.059 -0.032 0.000 1.033 20 L HN 0.890 nan 8.230 nan 0.000 0.474 21 S N -2.587 112.849 115.700 -0.440 0.000 2.636 21 S HA 0.458 4.922 4.470 -0.009 0.000 0.266 21 S C 0.327 174.465 174.600 -0.770 0.000 1.147 21 S CA -0.185 57.633 58.200 -0.636 0.000 0.815 21 S CB 1.229 64.288 63.200 -0.235 0.000 1.119 21 S HN -0.046 nan 8.310 nan 0.000 0.470 22 A N 0.800 123.252 122.820 -0.613 0.000 2.024 22 A HA 0.066 4.381 4.320 -0.009 0.000 0.220 22 A C 1.767 179.121 177.584 -0.382 0.000 1.164 22 A CA 1.693 53.452 52.037 -0.464 0.000 0.643 22 A CB -1.168 17.651 19.000 -0.302 0.000 0.806 22 A HN 1.440 nan 8.150 nan 0.000 0.451 23 I N -4.668 115.720 120.570 -0.304 0.000 3.941 23 I HA 0.408 4.573 4.170 -0.009 0.000 0.335 23 I C 0.244 176.243 176.117 -0.197 0.000 1.402 23 I CA 0.052 61.209 61.300 -0.239 0.000 1.112 23 I CB 0.517 38.411 38.000 -0.178 0.000 1.043 23 I HN 0.068 nan 8.210 nan 0.000 0.395 24 S N 1.013 116.579 115.700 -0.223 0.000 2.750 24 S HA 0.619 5.084 4.470 -0.009 0.000 0.276 24 S C -1.044 173.451 174.600 -0.174 0.000 1.165 24 S CA -0.360 57.736 58.200 -0.173 0.000 1.047 24 S CB 1.671 64.788 63.200 -0.138 0.000 1.056 24 S HN 0.083 nan 8.310 nan 0.000 0.481 25 V N 6.352 126.177 119.914 -0.148 0.000 2.447 25 V HA 0.492 4.606 4.120 -0.009 0.000 0.292 25 V C -0.009 175.996 176.094 -0.149 0.000 1.021 25 V CA -0.442 61.785 62.300 -0.122 0.000 0.850 25 V CB 1.379 33.139 31.823 -0.104 0.000 1.005 25 V HN 0.921 nan 8.190 nan 0.000 0.426 26 Q N 1.961 121.681 119.800 -0.133 0.000 3.182 26 Q HA 0.725 5.060 4.340 -0.009 0.000 0.212 26 Q C -0.142 175.708 176.000 -0.249 0.000 1.099 26 Q CA -0.699 54.996 55.803 -0.179 0.000 0.680 26 Q CB 1.799 30.462 28.738 -0.125 0.000 3.554 26 Q HN 0.790 nan 8.270 nan 0.000 0.361 27 T N -2.368 111.998 114.554 -0.313 0.000 2.883 27 T HA 0.896 5.241 4.350 -0.009 0.000 0.296 27 T C -1.136 173.443 174.700 -0.202 0.000 1.117 27 T CA -0.587 61.306 62.100 -0.346 0.000 1.006 27 T CB 1.966 70.385 68.868 -0.749 0.000 1.191 27 T HN 0.742 nan 8.240 nan 0.000 0.508 28 A N 0.503 123.238 122.820 -0.141 0.000 2.586 28 A HA 0.742 5.057 4.320 -0.009 0.000 0.290 28 A C -0.191 177.359 177.584 -0.056 0.000 1.086 28 A CA -0.992 50.997 52.037 -0.080 0.000 0.665 28 A CB 0.679 19.645 19.000 -0.057 0.000 1.279 28 A HN 0.956 nan 8.150 nan 0.000 0.423 29 T N 1.317 115.853 114.554 -0.029 0.000 2.902 29 T HA 0.273 4.618 4.350 -0.009 0.000 0.301 29 T C 0.423 175.097 174.700 -0.044 0.000 1.012 29 T CA 0.324 62.418 62.100 -0.010 0.000 1.151 29 T CB -0.605 68.267 68.868 0.008 0.000 0.946 29 T HN 0.680 nan 8.240 nan 0.000 0.542 30 c N 4.841 123.392 118.600 -0.082 0.000 2.634 30 c HA 0.249 4.814 4.570 -0.009 0.000 0.418 30 c C 1.094 175.114 174.090 -0.116 0.000 1.373 30 c CA -0.633 55.560 56.329 -0.227 0.000 1.756 30 c CB -1.234 40.870 42.510 -0.676 0.000 2.589 30 c HN 0.837 nan 8.230 nan 0.000 0.602 31 N N 4.146 122.791 118.700 -0.092 0.000 2.558 31 N HA 0.267 5.002 4.740 -0.009 0.000 0.285 31 N C -1.729 173.780 175.510 -0.002 0.000 1.112 31 N CA -1.618 51.422 53.050 -0.015 0.000 0.857 31 N CB 1.897 40.374 38.487 -0.018 0.000 1.376 31 N HN 0.317 nan 8.380 nan 0.000 0.526 32 P HA -0.014 nan 4.420 nan 0.000 0.234 32 P C 0.092 177.406 177.300 0.025 0.000 1.167 32 P CA 0.955 64.099 63.100 0.073 0.000 0.763 32 P CB 0.552 32.333 31.700 0.135 0.000 0.835 33 E N -0.379 119.826 120.200 0.007 0.000 2.472 33 E HA 0.210 4.554 4.350 -0.009 0.000 0.196 33 E C 0.636 177.215 176.600 -0.035 0.000 1.033 33 E CA -0.292 56.101 56.400 -0.012 0.000 0.886 33 E CB 0.230 29.925 29.700 -0.007 0.000 0.944 33 E HN 0.159 nan 8.360 nan 0.000 0.492 34 A N 1.828 124.623 122.820 -0.042 0.000 2.310 34 A HA 0.078 4.393 4.320 -0.009 0.000 0.300 34 A C 0.947 178.472 177.584 -0.098 0.000 1.269 34 A CA -0.368 51.631 52.037 -0.063 0.000 0.909 34 A CB 0.327 19.294 19.000 -0.055 0.000 1.144 34 A HN -0.033 nan 8.150 nan 0.000 0.540 35 E N 1.874 122.002 120.200 -0.120 0.000 2.130 35 E HA -0.199 4.146 4.350 -0.009 0.000 0.196 35 E C 2.246 178.709 176.600 -0.228 0.000 0.998 35 E CA 1.844 58.141 56.400 -0.171 0.000 0.806 35 E CB -0.395 29.196 29.700 -0.181 0.000 0.738 35 E HN 0.896 nan 8.360 nan 0.000 0.459 36 S N 0.297 115.888 115.700 -0.182 0.000 2.469 36 S HA -0.146 4.319 4.470 -0.009 0.000 0.238 36 S C 1.689 176.175 174.600 -0.189 0.000 0.998 36 S CA 0.845 58.953 58.200 -0.154 0.000 0.957 36 S CB -0.142 63.032 63.200 -0.044 0.000 0.764 36 S HN 0.264 nan 8.310 nan 0.000 0.514 37 Q N 0.390 120.090 119.800 -0.166 0.000 2.319 37 Q HA 0.240 4.574 4.340 -0.009 0.000 0.202 37 Q C -0.279 175.621 176.000 -0.166 0.000 0.896 37 Q CA 0.142 55.897 55.803 -0.079 0.000 0.942 37 Q CB 0.328 29.047 28.738 -0.033 0.000 1.083 37 Q HN 0.535 nan 8.270 nan 0.000 0.510 38 K N 0.707 120.875 120.400 -0.387 0.000 2.234 38 K HA 0.376 4.691 4.320 -0.009 0.000 0.282 38 K C -0.903 175.215 176.600 -0.803 0.000 1.039 38 K CA 0.051 56.097 56.287 -0.400 0.000 0.928 38 K CB 0.834 33.172 32.500 -0.269 0.000 1.039 38 K HN -0.148 nan 8.250 nan 0.000 0.470 39 F N 1.191 120.823 119.950 -0.531 0.000 2.640 39 F HA 0.544 5.066 4.527 -0.008 0.000 0.324 39 F C -0.196 175.158 175.800 -0.742 0.000 1.077 39 F CA -1.032 56.577 58.000 -0.652 0.000 0.965 39 F CB 1.836 40.320 39.000 -0.859 0.000 1.351 39 F HN 0.406 nan 8.300 nan 0.000 0.487 40 R N 0.009 120.364 120.500 -0.242 0.000 2.594 40 R HA 0.352 4.687 4.340 -0.009 0.000 0.265 40 R C -2.334 174.048 176.300 0.137 0.000 1.070 40 R CA -0.878 55.246 56.100 0.040 0.000 0.909 40 R CB 0.857 31.209 30.300 0.088 0.000 1.243 40 R HN 0.634 nan 8.270 nan 0.000 0.455 41 W N 2.092 123.544 121.300 0.252 0.000 2.216 41 W HA 0.232 4.887 4.660 -0.008 0.000 0.326 41 W C 1.411 178.075 176.519 0.241 0.000 1.319 41 W CA -0.024 57.441 57.345 0.199 0.000 1.213 41 W CB 1.361 30.859 29.460 0.062 0.000 1.171 41 W HN 0.530 nan 8.180 nan 0.000 0.557 42 V N 0.208 120.427 119.914 0.508 0.000 3.380 42 V HA 0.404 4.519 4.120 -0.009 0.000 0.307 42 V C 0.233 176.588 176.094 0.434 0.000 1.434 42 V CA 0.337 62.893 62.300 0.427 0.000 1.075 42 V CB -0.831 31.149 31.823 0.262 0.000 0.954 42 V HN 0.521 nan 8.190 nan 0.000 0.444 43 S N -1.520 114.518 115.700 0.563 0.000 2.669 43 S HA 0.324 4.788 4.470 -0.009 0.000 0.266 43 S C -0.411 174.496 174.600 0.512 0.000 1.149 43 S CA 0.139 58.590 58.200 0.418 0.000 0.842 43 S CB 0.945 64.312 63.200 0.278 0.000 1.160 43 S HN 0.015 nan 8.310 nan 0.000 0.487 44 D N 1.263 121.851 120.400 0.314 0.000 2.350 44 D HA 0.100 4.735 4.640 -0.009 0.000 0.216 44 D C 1.511 177.973 176.300 0.270 0.000 0.968 44 D CA 1.683 55.810 54.000 0.212 0.000 0.894 44 D CB -0.021 40.847 40.800 0.114 0.000 0.909 44 D HN 0.619 nan 8.370 nan 0.000 0.520 45 S N -1.905 114.058 115.700 0.437 0.000 2.817 45 S HA 0.173 4.638 4.470 -0.009 0.000 0.262 45 S C 0.422 175.415 174.600 0.656 0.000 1.051 45 S CA -0.577 57.950 58.200 0.544 0.000 1.185 45 S CB 0.698 64.059 63.200 0.268 0.000 1.152 45 S HN -0.018 nan 8.310 nan 0.000 0.653 46 Q N 0.940 121.097 119.800 0.596 0.000 2.309 46 Q HA 0.669 5.003 4.340 -0.009 0.000 0.264 46 Q C -1.256 174.871 176.000 0.212 0.000 1.008 46 Q CA -0.461 55.588 55.803 0.410 0.000 0.853 46 Q CB 2.345 31.266 28.738 0.306 0.000 1.314 46 Q HN 0.384 nan 8.270 nan 0.000 0.448 47 I N 2.571 123.123 120.570 -0.030 0.000 2.389 47 I HA 0.380 4.544 4.170 -0.009 0.000 0.288 47 I C -0.663 175.438 176.117 -0.027 0.000 0.999 47 I CA -0.571 60.555 61.300 -0.290 0.000 1.129 47 I CB 1.483 39.050 38.000 -0.721 0.000 1.288 47 I HN 0.502 nan 8.210 nan 0.000 0.444 48 M N 5.392 125.014 119.600 0.037 0.000 2.363 48 M HA 0.346 4.821 4.480 -0.009 0.000 0.343 48 M C -0.026 176.318 176.300 0.074 0.000 1.165 48 M CA -0.256 55.100 55.300 0.093 0.000 1.046 48 M CB 1.757 34.409 32.600 0.087 0.000 1.648 48 M HN 0.586 nan 8.290 nan 0.000 0.452 49 S N 2.975 118.712 115.700 0.061 0.000 2.505 49 S HA 0.190 4.655 4.470 -0.009 0.000 0.276 49 S C 0.823 175.286 174.600 -0.228 0.000 1.274 49 S CA -0.791 57.261 58.200 -0.248 0.000 1.053 49 S CB 0.811 63.986 63.200 -0.043 0.000 0.919 49 S HN 0.657 nan 8.310 nan 0.000 0.490 50 V N 5.715 125.397 119.914 -0.386 0.000 2.358 50 V HA -0.117 3.997 4.120 -0.009 0.000 0.246 50 V C 2.762 178.714 176.094 -0.236 0.000 1.047 50 V CA 2.227 64.377 62.300 -0.250 0.000 1.035 50 V CB -1.410 30.255 31.823 -0.262 0.000 0.658 50 V HN 0.988 nan 8.190 nan 0.000 0.452 51 A N -0.739 121.891 122.820 -0.317 0.000 1.933 51 A HA -0.127 4.188 4.320 -0.009 0.000 0.218 51 A C 1.885 179.128 177.584 -0.569 0.000 1.175 51 A CA 1.817 53.587 52.037 -0.444 0.000 0.628 51 A CB -0.504 18.166 19.000 -0.550 0.000 0.814 51 A HN 0.540 nan 8.150 nan 0.000 0.444 52 F N -1.559 118.304 119.950 -0.145 0.000 2.720 52 F HA 0.240 4.762 4.527 -0.007 0.000 0.301 52 F C 0.528 176.290 175.800 -0.063 0.000 1.103 52 F CA 0.077 58.022 58.000 -0.093 0.000 1.291 52 F CB 0.603 39.553 39.000 -0.084 0.000 1.086 52 F HN -0.074 nan 8.300 nan 0.000 0.592 53 K N 1.340 121.780 120.400 0.066 0.000 3.096 53 K HA -0.169 4.146 4.320 -0.009 0.000 0.266 53 K C -0.815 175.841 176.600 0.093 0.000 1.043 53 K CA 0.487 56.805 56.287 0.053 0.000 0.758 53 K CB -2.182 30.335 32.500 0.028 0.000 1.260 53 K HN 0.349 nan 8.250 nan 0.000 0.481 54 L N -0.796 120.499 121.223 0.121 0.000 2.371 54 L HA 0.424 4.759 4.340 -0.009 0.000 0.262 54 L C 0.237 177.192 176.870 0.141 0.000 1.006 54 L CA -1.040 53.873 54.840 0.121 0.000 0.818 54 L CB 2.345 44.457 42.059 0.089 0.000 1.354 54 L HN -0.001 nan 8.230 nan 0.000 0.415 55 c N 1.880 120.585 118.600 0.176 0.000 2.365 55 c HA 0.449 5.014 4.570 -0.009 0.000 0.351 55 c C 0.457 174.716 174.090 0.283 0.000 1.240 55 c CA -0.751 55.706 56.329 0.213 0.000 2.062 55 c CB 0.747 43.389 42.510 0.220 0.000 2.387 55 c HN 0.520 nan 8.230 nan 0.000 0.537 56 L N 3.286 124.675 121.223 0.276 0.000 2.455 56 L HA 0.484 4.819 4.340 -0.009 0.000 0.272 56 L C 0.876 178.112 176.870 0.611 0.000 1.174 56 L CA 0.737 55.784 54.840 0.346 0.000 0.869 56 L CB 0.030 42.140 42.059 0.084 0.000 1.130 56 L HN 0.973 nan 8.230 nan 0.000 0.474 57 G N 2.352 111.502 108.800 0.583 0.000 2.606 57 G HA2 0.648 4.603 3.960 -0.009 0.000 0.300 57 G HA3 0.648 4.603 3.960 -0.009 0.000 0.300 57 G C -1.421 173.648 174.900 0.281 0.000 1.360 57 G CA -0.254 45.063 45.100 0.362 0.000 0.783 57 G HN 0.543 nan 8.290 nan 0.000 0.484 58 V N -2.767 117.125 119.914 -0.037 0.000 3.040 58 V HA 0.817 4.932 4.120 -0.009 0.000 0.312 58 V C -1.984 174.003 176.094 -0.179 0.000 1.115 58 V CA -1.734 60.573 62.300 0.012 0.000 0.998 58 V CB 2.308 34.155 31.823 0.039 0.000 1.042 58 V HN 0.587 nan 8.190 nan 0.000 0.433 59 P HA 0.065 nan 4.420 nan 0.000 0.222 59 P C 0.388 177.533 177.300 -0.259 0.000 1.153 59 P CA 1.358 64.365 63.100 -0.155 0.000 0.798 59 P CB 0.350 32.045 31.700 -0.008 0.000 0.796 60 S N -1.909 113.762 115.700 -0.049 0.000 2.578 60 S HA 0.344 4.809 4.470 -0.009 0.000 0.272 60 S C -0.949 173.736 174.600 0.142 0.000 1.145 60 S CA -1.063 57.197 58.200 0.101 0.000 0.835 60 S CB 0.992 64.211 63.200 0.033 0.000 1.104 60 S HN -0.162 nan 8.310 nan 0.000 0.458 61 K N 1.728 122.216 120.400 0.146 0.000 2.278 61 K HA 0.394 4.708 4.320 -0.009 0.000 0.237 61 K C -0.636 175.976 176.600 0.019 0.000 1.229 61 K CA 0.014 56.308 56.287 0.012 0.000 1.155 61 K CB -0.108 32.344 32.500 -0.080 0.000 1.590 61 K HN 0.584 nan 8.250 nan 0.000 0.290 62 T N 0.215 114.797 114.554 0.046 0.000 2.900 62 T HA 0.082 4.427 4.350 -0.009 0.000 0.295 62 T C -0.787 173.978 174.700 0.108 0.000 1.044 62 T CA -0.861 61.278 62.100 0.065 0.000 0.995 62 T CB 1.833 70.745 68.868 0.075 0.000 1.072 62 T HN 0.298 nan 8.240 nan 0.000 0.473 63 D N 0.860 121.338 120.400 0.129 0.000 2.458 63 D HA -0.037 4.598 4.640 -0.009 0.000 0.243 63 D C 0.550 177.078 176.300 0.380 0.000 1.146 63 D CA 0.721 54.854 54.000 0.221 0.000 0.877 63 D CB 0.222 41.118 40.800 0.161 0.000 1.176 63 D HN 0.701 nan 8.370 nan 0.000 0.461 64 W N 1.757 123.151 121.300 0.157 0.000 2.829 64 W HA -0.320 4.350 4.660 0.017 0.000 0.293 64 W C -0.775 175.797 176.519 0.089 0.000 1.133 64 W CA 0.273 57.700 57.345 0.137 0.000 0.572 64 W CB -1.326 28.206 29.460 0.121 0.000 2.175 64 W HN 0.564 nan 8.180 nan 0.000 1.311 65 A N 1.610 124.493 122.820 0.104 0.000 2.388 65 A HA 0.504 4.819 4.320 -0.009 0.000 0.257 65 A C 0.623 178.154 177.584 -0.089 0.000 1.095 65 A CA 0.511 52.558 52.037 0.017 0.000 0.791 65 A CB 0.509 19.541 19.000 0.052 0.000 1.029 65 A HN 0.178 nan 8.150 nan 0.000 0.489 66 S N 0.536 116.167 115.700 -0.114 0.000 2.548 66 S HA 0.343 4.808 4.470 -0.009 0.000 0.277 66 S C 0.025 174.604 174.600 -0.035 0.000 1.315 66 S CA -0.440 57.669 58.200 -0.152 0.000 1.050 66 S CB 0.907 64.019 63.200 -0.146 0.000 0.918 66 S HN 0.528 nan 8.310 nan 0.000 0.497 67 V N 4.552 124.424 119.914 -0.070 0.000 2.348 67 V HA 0.442 4.557 4.120 -0.009 0.000 0.270 67 V C 0.810 176.915 176.094 0.018 0.000 1.037 67 V CA -0.297 62.032 62.300 0.047 0.000 0.872 67 V CB 0.305 32.093 31.823 -0.059 0.000 1.002 67 V HN 1.124 nan 8.190 nan 0.000 0.464 68 T N 3.073 117.707 114.554 0.133 0.000 2.538 68 T HA 0.732 5.077 4.350 -0.009 0.000 0.237 68 T C -0.538 174.195 174.700 0.055 0.000 0.818 68 T CA -0.833 61.267 62.100 0.000 0.000 1.193 68 T CB 1.031 69.813 68.868 -0.142 0.000 1.497 68 T HN 0.212 nan 8.240 nan 0.000 0.503 69 L N 0.940 122.059 121.223 -0.174 0.000 2.346 69 L HA 0.686 5.021 4.340 -0.009 0.000 0.276 69 L C -1.467 175.220 176.870 -0.306 0.000 1.006 69 L CA -1.021 53.760 54.840 -0.098 0.000 0.817 69 L CB 1.488 43.456 42.059 -0.151 0.000 1.272 69 L HN 0.640 nan 8.230 nan 0.000 0.421 70 Y N 0.537 120.861 120.300 0.039 0.000 2.576 70 Y HA 0.619 5.163 4.550 -0.010 0.000 0.346 70 Y C 0.394 176.326 175.900 0.053 0.000 1.018 70 Y CA -1.085 57.036 58.100 0.037 0.000 1.050 70 Y CB 1.839 40.328 38.460 0.047 0.000 1.280 70 Y HN 0.602 nan 8.280 nan 0.000 0.474 71 A N 0.729 123.665 122.820 0.194 0.000 2.546 71 A HA 0.180 4.494 4.320 -0.009 0.000 0.243 71 A C -0.181 177.495 177.584 0.154 0.000 1.063 71 A CA -0.349 51.770 52.037 0.136 0.000 0.757 71 A CB -0.680 18.381 19.000 0.103 0.000 0.991 71 A HN 0.852 nan 8.150 nan 0.000 0.503 72 c N 2.912 121.593 118.600 0.135 0.000 2.633 72 c HA 0.315 4.880 4.570 -0.009 0.000 0.415 72 c C 0.573 174.729 174.090 0.111 0.000 1.393 72 c CA 0.295 56.705 56.329 0.135 0.000 1.700 72 c CB -1.029 41.558 42.510 0.129 0.000 2.541 72 c HN 0.841 nan 8.230 nan 0.000 0.603 73 D N 1.121 121.586 120.400 0.108 0.000 2.575 73 D HA 0.195 4.830 4.640 -0.009 0.000 0.250 73 D C 0.860 177.207 176.300 0.078 0.000 1.279 73 D CA -0.321 53.730 54.000 0.084 0.000 0.925 73 D CB 1.362 42.208 40.800 0.076 0.000 1.261 73 D HN 0.561 nan 8.370 nan 0.000 0.567 74 S N 3.003 118.747 115.700 0.073 0.000 2.469 74 S HA -0.154 4.311 4.470 -0.009 0.000 0.238 74 S C 1.246 175.874 174.600 0.045 0.000 0.998 74 S CA 0.699 58.940 58.200 0.068 0.000 0.957 74 S CB 0.069 63.307 63.200 0.064 0.000 0.764 74 S HN 0.299 nan 8.310 nan 0.000 0.514 75 K N 1.502 121.926 120.400 0.039 0.000 2.379 75 K HA 0.303 4.618 4.320 -0.009 0.000 0.194 75 K C 0.708 177.319 176.600 0.018 0.000 1.031 75 K CA 0.122 56.423 56.287 0.024 0.000 1.037 75 K CB 0.194 32.710 32.500 0.027 0.000 0.824 75 K HN 0.310 nan 8.250 nan 0.000 0.516 76 S N 1.101 116.820 115.700 0.032 0.000 2.465 76 S HA 0.091 4.556 4.470 -0.009 0.000 0.279 76 S C 0.484 175.055 174.600 -0.047 0.000 1.201 76 S CA -0.457 57.768 58.200 0.043 0.000 1.053 76 S CB 0.591 63.840 63.200 0.081 0.000 0.953 76 S HN 0.211 nan 8.310 nan 0.000 0.488 77 E N 3.411 123.503 120.200 -0.180 0.000 2.481 77 E HA -0.041 4.303 4.350 -0.009 0.000 0.195 77 E C 0.019 176.311 176.600 -0.512 0.000 1.047 77 E CA 0.556 56.739 56.400 -0.360 0.000 0.867 77 E CB 0.047 29.474 29.700 -0.455 0.000 0.858 77 E HN 0.865 nan 8.360 nan 0.000 0.513 78 Y N 0.867 121.033 120.300 -0.224 0.000 2.529 78 Y HA 0.005 4.549 4.550 -0.010 0.000 0.290 78 Y C 1.487 177.178 175.900 -0.348 0.000 1.177 78 Y CA 0.348 58.267 58.100 -0.302 0.000 1.305 78 Y CB 0.176 38.450 38.460 -0.309 0.000 1.047 78 Y HN 0.090 nan 8.280 nan 0.000 0.522 79 Q N -0.763 118.929 119.800 -0.180 0.000 2.084 79 Q HA 0.274 4.609 4.340 -0.009 0.000 0.230 79 Q C -0.698 175.213 176.000 -0.148 0.000 0.806 79 Q CA -0.317 55.431 55.803 -0.092 0.000 1.083 79 Q CB 0.364 29.161 28.738 0.097 0.000 1.208 79 Q HN 0.130 nan 8.270 nan 0.000 0.462 80 K N 1.049 121.219 120.400 -0.384 0.000 2.213 80 K HA 0.438 4.753 4.320 -0.009 0.000 0.270 80 K C -1.515 174.794 176.600 -0.485 0.000 1.002 80 K CA -0.297 55.854 56.287 -0.227 0.000 0.868 80 K CB 0.957 33.367 32.500 -0.150 0.000 1.093 80 K HN 0.085 nan 8.250 nan 0.000 0.454 81 W N 1.384 122.719 121.300 0.059 0.000 2.820 81 W HA 0.340 4.993 4.660 -0.011 0.000 0.350 81 W C -0.247 176.283 176.519 0.018 0.000 1.116 81 W CA -0.555 56.745 57.345 -0.077 0.000 1.146 81 W CB 1.371 30.742 29.460 -0.148 0.000 1.433 81 W HN 0.542 nan 8.180 nan 0.000 0.561 82 E N -0.261 119.971 120.200 0.054 0.000 2.392 82 E HA 0.609 4.954 4.350 -0.009 0.000 0.279 82 E C -1.678 174.985 176.600 0.105 0.000 0.964 82 E CA -0.980 55.495 56.400 0.125 0.000 0.777 82 E CB 1.261 31.002 29.700 0.067 0.000 1.249 82 E HN 0.246 nan 8.360 nan 0.000 0.449 83 c N 2.863 121.623 118.600 0.266 0.000 2.347 83 c HA 0.416 4.981 4.570 -0.009 0.000 0.353 83 c C 0.566 174.790 174.090 0.224 0.000 1.273 83 c CA -0.581 55.955 56.329 0.345 0.000 1.861 83 c CB -0.260 42.445 42.510 0.325 0.000 2.420 83 c HN 0.578 nan 8.230 nan 0.000 0.542 84 K N 2.809 123.359 120.400 0.249 0.000 2.842 84 K HA 0.295 4.610 4.320 -0.009 0.000 0.310 84 K C 0.380 177.073 176.600 0.154 0.000 0.992 84 K CA -0.326 56.080 56.287 0.198 0.000 1.207 84 K CB 0.118 32.773 32.500 0.257 0.000 1.478 84 K HN 0.798 nan 8.250 nan 0.000 0.601 85 N N 1.413 120.183 118.700 0.117 0.000 2.493 85 N HA -0.010 4.725 4.740 -0.009 0.000 0.275 85 N C -0.574 174.983 175.510 0.077 0.000 1.186 85 N CA -0.062 53.038 53.050 0.084 0.000 0.978 85 N CB 0.463 38.986 38.487 0.060 0.000 1.184 85 N HN 0.357 nan 8.380 nan 0.000 0.487 86 D N -0.208 120.230 120.400 0.064 0.000 2.701 86 D HA -0.225 4.410 4.640 -0.009 0.000 0.235 86 D C 0.168 176.515 176.300 0.078 0.000 1.155 86 D CA 1.619 55.653 54.000 0.056 0.000 0.649 86 D CB -1.922 38.897 40.800 0.032 0.000 1.050 86 D HN 0.987 nan 8.370 nan 0.000 0.425 87 T N -5.436 109.187 114.554 0.115 0.000 6.157 87 T HA -0.338 4.007 4.350 -0.009 0.000 0.281 87 T C 0.230 175.075 174.700 0.242 0.000 2.039 87 T CA 0.997 63.195 62.100 0.165 0.000 3.312 87 T CB -1.825 67.119 68.868 0.127 0.000 1.589 87 T HN 0.363 nan 8.240 nan 0.000 1.129 88 L N 1.448 122.795 121.223 0.208 0.000 2.455 88 L HA 0.698 5.033 4.340 -0.009 0.000 0.272 88 L C -0.050 177.092 176.870 0.452 0.000 1.174 88 L CA -0.293 54.682 54.840 0.226 0.000 0.869 88 L CB 0.360 42.432 42.059 0.021 0.000 1.130 88 L HN 0.383 nan 8.230 nan 0.000 0.474 89 F N 4.073 124.270 119.950 0.413 0.000 2.540 89 F HA 0.808 5.329 4.527 -0.010 0.000 0.317 89 F C 0.235 176.411 175.800 0.626 0.000 1.104 89 F CA 0.050 58.312 58.000 0.435 0.000 0.913 89 F CB 1.881 41.038 39.000 0.261 0.000 1.170 89 F HN 0.576 nan 8.300 nan 0.000 0.450 90 G N 4.668 113.489 108.800 0.035 0.000 2.548 90 G HA2 0.360 4.315 3.960 -0.009 0.000 0.301 90 G HA3 0.360 4.315 3.960 -0.009 0.000 0.301 90 G C -1.724 173.190 174.900 0.023 0.000 1.349 90 G CA -0.975 44.263 45.100 0.230 0.000 0.792 90 G HN 0.450 nan 8.290 nan 0.000 0.481 91 I N 1.182 121.656 120.570 -0.161 0.000 2.710 91 I HA 0.107 4.272 4.170 -0.009 0.000 0.286 91 I C 1.083 177.018 176.117 -0.303 0.000 1.181 91 I CA -0.007 61.005 61.300 -0.480 0.000 1.430 91 I CB 1.076 38.782 38.000 -0.491 0.000 1.367 91 I HN 0.491 nan 8.210 nan 0.000 0.577 92 K N 4.520 124.737 120.400 -0.304 0.000 2.447 92 K HA 0.142 4.457 4.320 -0.009 0.000 0.281 92 K C 0.967 177.463 176.600 -0.173 0.000 1.031 92 K CA 0.880 57.062 56.287 -0.175 0.000 1.019 92 K CB 0.192 32.610 32.500 -0.137 0.000 0.918 92 K HN 0.918 nan 8.250 nan 0.000 0.476 93 G N 2.542 111.271 108.800 -0.118 0.000 2.162 93 G HA2 -0.273 3.681 3.960 -0.009 0.000 0.260 93 G HA3 -0.273 3.681 3.960 -0.009 0.000 0.260 93 G C 0.026 174.853 174.900 -0.122 0.000 0.976 93 G CA 0.716 45.751 45.100 -0.108 0.000 0.655 93 G HN 0.874 nan 8.290 nan 0.000 0.533 94 T N -3.392 111.071 114.554 -0.151 0.000 2.865 94 T HA 0.694 5.038 4.350 -0.009 0.000 0.294 94 T C 0.003 174.572 174.700 -0.219 0.000 1.119 94 T CA -0.255 61.744 62.100 -0.168 0.000 1.007 94 T CB 2.014 70.767 68.868 -0.192 0.000 1.225 94 T HN 0.078 nan 8.240 nan 0.000 0.515 95 E N 0.644 120.701 120.200 -0.237 0.000 2.405 95 E HA 0.329 4.673 4.350 -0.009 0.000 0.214 95 E C -0.601 175.634 176.600 -0.609 0.000 1.101 95 E CA -0.174 56.013 56.400 -0.355 0.000 1.254 95 E CB 0.053 29.676 29.700 -0.130 0.000 1.240 95 E HN 0.393 nan 8.360 nan 0.000 0.439 96 L N 1.387 122.256 121.223 -0.591 0.000 2.313 96 L HA 0.442 4.776 4.340 -0.009 0.000 0.283 96 L C -0.738 175.887 176.870 -0.408 0.000 1.013 96 L CA -0.953 53.648 54.840 -0.398 0.000 0.816 96 L CB 0.702 42.675 42.059 -0.144 0.000 1.236 96 L HN 0.117 nan 8.230 nan 0.000 0.419 97 Y N 1.301 121.756 120.300 0.258 0.000 2.487 97 Y HA 0.332 4.876 4.550 -0.011 0.000 0.337 97 Y C -0.060 176.137 175.900 0.495 0.000 1.076 97 Y CA -0.803 57.526 58.100 0.381 0.000 1.115 97 Y CB 1.374 40.071 38.460 0.395 0.000 1.235 97 Y HN 0.317 nan 8.280 nan 0.000 0.468 98 F N 3.952 124.241 119.950 0.566 0.000 2.557 98 F HA 0.086 4.610 4.527 -0.005 0.000 0.384 98 F C 0.114 176.222 175.800 0.513 0.000 1.057 98 F CA 0.403 58.615 58.000 0.353 0.000 1.169 98 F CB -0.070 39.000 39.000 0.116 0.000 1.070 98 F HN 0.522 nan 8.300 nan 0.000 0.554 99 N N 5.362 124.252 118.700 0.316 0.000 2.284 99 N HA 0.303 5.037 4.740 -0.009 0.000 0.289 99 N C -2.271 173.465 175.510 0.377 0.000 1.179 99 N CA -0.401 52.972 53.050 0.539 0.000 0.774 99 N CB 2.045 40.874 38.487 0.571 0.000 1.548 99 N HN 0.594 nan 8.380 nan 0.000 0.473 100 Y N 0.598 121.095 120.300 0.329 0.000 2.482 100 Y HA 0.519 5.071 4.550 0.003 0.000 0.334 100 Y C 0.326 176.056 175.900 -0.282 0.000 1.091 100 Y CA 0.361 58.468 58.100 0.012 0.000 1.027 100 Y CB 1.246 39.741 38.460 0.059 0.000 1.306 100 Y HN 0.746 nan 8.280 nan 0.000 0.446 101 G N 3.622 111.598 108.800 -1.373 0.000 2.480 101 G HA2 -0.199 3.756 3.960 -0.009 0.000 0.193 101 G HA3 -0.199 3.756 3.960 -0.009 0.000 0.193 101 G C -0.493 174.023 174.900 -0.640 0.000 1.004 101 G CA -0.434 43.746 45.100 -1.532 0.000 0.696 101 G HN 0.589 nan 8.290 nan 0.000 0.478 102 N N 1.311 119.960 118.700 -0.085 0.000 2.530 102 N HA 0.422 5.156 4.740 -0.009 0.000 0.277 102 N C 0.739 176.324 175.510 0.125 0.000 1.168 102 N CA -0.207 52.927 53.050 0.140 0.000 0.979 102 N CB 0.634 39.143 38.487 0.038 0.000 1.141 102 N HN 0.205 nan 8.380 nan 0.000 0.459 103 R N 1.317 121.859 120.500 0.070 0.000 3.627 103 R HA -0.217 4.118 4.340 -0.009 0.000 0.281 103 R C -0.248 176.097 176.300 0.075 0.000 1.140 103 R CA 0.434 56.574 56.100 0.067 0.000 0.761 103 R CB -2.179 28.167 30.300 0.077 0.000 1.181 103 R HN 0.743 nan 8.270 nan 0.000 0.472 104 Q N -1.602 118.207 119.800 0.014 0.000 2.461 104 Q HA -0.237 4.098 4.340 -0.009 0.000 0.264 104 Q C -0.020 175.991 176.000 0.019 0.000 1.085 104 Q CA 1.929 57.728 55.803 -0.006 0.000 1.006 104 Q CB -0.832 27.915 28.738 0.016 0.000 1.437 104 Q HN 0.612 nan 8.270 nan 0.000 0.514 105 E N 0.479 120.705 120.200 0.044 0.000 2.223 105 E HA 0.126 4.471 4.350 -0.009 0.000 0.282 105 E C 0.418 177.026 176.600 0.013 0.000 1.046 105 E CA 0.143 56.575 56.400 0.052 0.000 0.857 105 E CB 0.691 30.459 29.700 0.113 0.000 1.055 105 E HN 0.192 nan 8.360 nan 0.000 0.409 106 K N 3.022 123.437 120.400 0.026 0.000 2.155 106 K HA -0.040 4.275 4.320 -0.009 0.000 0.203 106 K C 0.348 176.961 176.600 0.022 0.000 1.052 106 K CA 0.488 56.814 56.287 0.065 0.000 0.948 106 K CB -0.067 32.441 32.500 0.013 0.000 0.728 106 K HN 0.445 nan 8.250 nan 0.000 0.448 107 N N 0.696 119.355 118.700 -0.068 0.000 2.525 107 N HA 0.045 4.780 4.740 -0.009 0.000 0.271 107 N C -0.439 174.959 175.510 -0.186 0.000 1.194 107 N CA -0.295 52.669 53.050 -0.143 0.000 0.964 107 N CB 0.557 38.938 38.487 -0.177 0.000 1.126 107 N HN -0.128 nan 8.380 nan 0.000 0.452 108 I N 2.513 122.927 120.570 -0.259 0.000 2.752 108 I HA 0.028 4.192 4.170 -0.009 0.000 0.287 108 I C 0.556 176.439 176.117 -0.391 0.000 1.188 108 I CA 0.645 61.711 61.300 -0.389 0.000 1.427 108 I CB 0.063 37.606 38.000 -0.761 0.000 1.365 108 I HN 0.511 nan 8.210 nan 0.000 0.585 109 K N 5.656 125.842 120.400 -0.356 0.000 2.444 109 K HA 0.572 4.886 4.320 -0.009 0.000 0.252 109 K C -0.838 175.730 176.600 -0.054 0.000 0.993 109 K CA -0.950 55.137 56.287 -0.335 0.000 0.847 109 K CB 2.371 34.437 32.500 -0.724 0.000 1.340 109 K HN 0.382 nan 8.250 nan 0.000 0.446 110 L N 1.849 123.111 121.223 0.064 0.000 2.292 110 L HA 0.342 4.677 4.340 -0.009 0.000 0.284 110 L C -0.859 176.263 176.870 0.421 0.000 1.065 110 L CA -0.639 54.340 54.840 0.231 0.000 0.806 110 L CB 0.440 42.595 42.059 0.160 0.000 1.175 110 L HN 0.496 nan 8.230 nan 0.000 0.431 111 Y N 2.219 122.707 120.300 0.313 0.000 2.504 111 Y HA 0.185 4.731 4.550 -0.007 0.000 0.344 111 Y C 0.592 176.694 175.900 0.336 0.000 1.023 111 Y CA -1.573 56.753 58.100 0.376 0.000 1.020 111 Y CB 1.654 40.392 38.460 0.462 0.000 1.282 111 Y HN 0.585 nan 8.280 nan 0.000 0.454 112 K N 1.772 121.977 120.400 -0.326 0.000 2.288 112 K HA 0.202 4.516 4.320 -0.009 0.000 0.201 112 K C 0.736 177.261 176.600 -0.124 0.000 1.048 112 K CA 0.774 56.935 56.287 -0.210 0.000 0.956 112 K CB -0.021 32.335 32.500 -0.240 0.000 0.746 112 K HN 0.638 nan 8.250 nan 0.000 0.461 113 G N 1.443 109.926 108.800 -0.528 0.000 2.441 113 G HA2 0.126 4.081 3.960 -0.009 0.000 0.243 113 G HA3 0.126 4.081 3.960 -0.009 0.000 0.243 113 G C 0.078 175.111 174.900 0.223 0.000 1.281 113 G CA -0.405 44.674 45.100 -0.036 0.000 0.854 113 G HN 0.312 nan 8.290 nan 0.000 0.560 114 S N 1.345 117.078 115.700 0.055 0.000 2.624 114 S HA 0.444 4.909 4.470 -0.009 0.000 0.246 114 S C 0.985 175.540 174.600 -0.076 0.000 1.072 114 S CA -0.114 57.986 58.200 -0.167 0.000 1.045 114 S CB 0.543 63.559 63.200 -0.306 0.000 0.851 114 S HN 0.869 nan 8.310 nan 0.000 0.480 115 G N 1.188 109.994 108.800 0.010 0.000 2.508 115 G HA2 0.451 4.405 3.960 -0.009 0.000 0.278 115 G HA3 0.451 4.405 3.960 -0.009 0.000 0.278 115 G C 0.791 175.676 174.900 -0.024 0.000 1.389 115 G CA -0.913 44.158 45.100 -0.049 0.000 1.050 115 G HN 0.359 nan 8.290 nan 0.000 0.522 116 L N -1.321 119.844 121.223 -0.095 0.000 2.349 116 L HA -0.079 4.256 4.340 -0.009 0.000 0.220 116 L C 2.136 179.109 176.870 0.172 0.000 1.130 116 L CA 0.682 55.510 54.840 -0.020 0.000 0.791 116 L CB -0.230 41.790 42.059 -0.066 0.000 0.918 116 L HN 0.470 nan 8.230 nan 0.000 0.444 117 W N -1.128 120.179 121.300 0.011 0.000 3.256 117 W HA 0.108 4.750 4.660 -0.029 0.000 0.269 117 W C 1.964 178.608 176.519 0.208 0.000 1.310 117 W CA -0.215 57.176 57.345 0.078 0.000 1.673 117 W CB -0.678 28.881 29.460 0.164 0.000 1.115 117 W HN -0.015 nan 8.180 nan 0.000 0.686 118 S N -0.498 115.454 115.700 0.419 0.000 2.554 118 S HA 0.211 4.676 4.470 -0.009 0.000 0.226 118 S C 0.501 175.394 174.600 0.489 0.000 0.980 118 S CA -0.283 58.257 58.200 0.567 0.000 0.939 118 S CB 0.364 63.798 63.200 0.390 0.000 0.832 118 S HN 0.031 nan 8.310 nan 0.000 0.486 119 R N 0.537 121.114 120.500 0.129 0.000 2.393 119 R HA 0.507 4.841 4.340 -0.009 0.000 0.310 119 R C -1.680 174.457 176.300 -0.273 0.000 0.968 119 R CA -0.380 55.768 56.100 0.080 0.000 0.867 119 R CB 1.131 31.441 30.300 0.017 0.000 1.124 119 R HN 0.171 nan 8.270 nan 0.000 0.450 120 W N 1.706 123.078 121.300 0.120 0.000 3.022 120 W HA 0.478 5.130 4.660 -0.013 0.000 0.335 120 W C -0.352 176.176 176.519 0.015 0.000 1.133 120 W CA -0.687 56.680 57.345 0.037 0.000 1.219 120 W CB 1.508 30.918 29.460 -0.084 0.000 1.409 120 W HN 0.230 nan 8.180 nan 0.000 0.507 121 K N 0.780 121.341 120.400 0.269 0.000 2.400 121 K HA 0.686 5.001 4.320 -0.009 0.000 0.246 121 K C -1.095 175.649 176.600 0.239 0.000 0.995 121 K CA -1.279 55.136 56.287 0.212 0.000 0.840 121 K CB 2.393 35.030 32.500 0.228 0.000 1.293 121 K HN 0.130 nan 8.250 nan 0.000 0.445 122 V N 2.587 122.575 119.914 0.122 0.000 2.470 122 V HA -0.028 4.087 4.120 -0.009 0.000 0.276 122 V C -0.319 175.900 176.094 0.208 0.000 1.040 122 V CA -0.182 62.192 62.300 0.123 0.000 1.008 122 V CB -0.360 31.421 31.823 -0.070 0.000 0.990 122 V HN 0.532 nan 8.190 nan 0.000 0.477 123 Y N 4.584 124.966 120.300 0.138 0.000 2.810 123 Y HA 0.328 4.873 4.550 -0.008 0.000 0.332 123 Y C 1.317 177.183 175.900 -0.056 0.000 1.243 123 Y CA 1.164 59.256 58.100 -0.013 0.000 1.537 123 Y CB 0.288 38.756 38.460 0.013 0.000 1.265 123 Y HN 0.927 nan 8.280 nan 0.000 0.572 124 G N 2.981 111.432 108.800 -0.582 0.000 2.175 124 G HA2 -0.207 3.748 3.960 -0.009 0.000 0.244 124 G HA3 -0.207 3.748 3.960 -0.009 0.000 0.244 124 G C 0.139 174.909 174.900 -0.215 0.000 0.982 124 G CA 0.429 45.250 45.100 -0.465 0.000 0.641 124 G HN 1.297 nan 8.290 nan 0.000 0.527 125 T N -3.737 110.740 114.554 -0.128 0.000 2.778 125 T HA 0.687 5.032 4.350 -0.009 0.000 0.293 125 T C 0.693 175.387 174.700 -0.010 0.000 1.144 125 T CA 0.884 62.949 62.100 -0.058 0.000 1.010 125 T CB 1.569 70.416 68.868 -0.036 0.000 1.325 125 T HN 1.061 nan 8.240 nan 0.000 0.515 126 T N -1.599 112.956 114.554 0.003 0.000 3.215 126 T HA 0.355 4.700 4.350 -0.009 0.000 0.271 126 T C -0.602 174.118 174.700 0.032 0.000 1.012 126 T CA -0.527 61.592 62.100 0.030 0.000 0.899 126 T CB -0.304 68.576 68.868 0.019 0.000 1.089 126 T HN 0.576 nan 8.240 nan 0.000 0.552 127 D N 2.812 123.224 120.400 0.021 0.000 2.268 127 D HA 0.389 5.023 4.640 -0.009 0.000 0.249 127 D C -0.170 176.144 176.300 0.024 0.000 1.008 127 D CA -0.361 53.645 54.000 0.010 0.000 0.939 127 D CB 1.373 42.159 40.800 -0.024 0.000 1.170 127 D HN 0.463 nan 8.370 nan 0.000 0.468 128 D N -0.678 119.739 120.400 0.029 0.000 2.384 128 D HA 0.024 4.659 4.640 -0.009 0.000 0.244 128 D C 1.444 177.736 176.300 -0.014 0.000 1.251 128 D CA -0.475 53.557 54.000 0.053 0.000 0.961 128 D CB 0.803 41.668 40.800 0.109 0.000 1.116 128 D HN 0.205 nan 8.370 nan 0.000 0.484 129 L N -0.525 120.678 121.223 -0.034 0.000 2.191 129 L HA -0.127 4.207 4.340 -0.009 0.000 0.212 129 L C 1.988 178.894 176.870 0.060 0.000 1.103 129 L CA 0.727 55.497 54.840 -0.115 0.000 0.769 129 L CB -0.439 41.401 42.059 -0.365 0.000 0.908 129 L HN 0.534 nan 8.230 nan 0.000 0.438 130 c N -0.183 118.457 118.600 0.067 0.000 2.491 130 c HA -0.067 4.498 4.570 -0.009 0.000 0.277 130 c C 2.983 176.902 174.090 -0.285 0.000 1.455 130 c CA 0.839 57.049 56.329 -0.198 0.000 1.758 130 c CB -1.254 41.188 42.510 -0.113 0.000 1.745 130 c HN 0.665 nan 8.230 nan 0.000 0.558 131 S N 0.516 116.103 115.700 -0.189 0.000 2.515 131 S HA -0.017 4.447 4.470 -0.009 0.000 0.231 131 S C 1.613 176.075 174.600 -0.230 0.000 0.987 131 S CA 0.847 58.941 58.200 -0.177 0.000 0.936 131 S CB -0.242 62.886 63.200 -0.121 0.000 0.766 131 S HN 0.591 nan 8.310 nan 0.000 0.528 132 R N 0.964 121.274 120.500 -0.317 0.000 2.432 132 R HA 0.368 4.703 4.340 -0.009 0.000 0.260 132 R C 1.040 177.142 176.300 -0.330 0.000 0.935 132 R CA 0.435 56.358 56.100 -0.294 0.000 1.080 132 R CB 0.292 30.284 30.300 -0.513 0.000 1.155 132 R HN 0.503 nan 8.270 nan 0.000 0.531 133 G N -1.206 107.182 108.800 -0.686 0.000 2.606 133 G HA2 0.226 4.181 3.960 -0.009 0.000 0.262 133 G HA3 0.226 4.181 3.960 -0.009 0.000 0.262 133 G C -0.012 174.464 174.900 -0.707 0.000 1.394 133 G CA -0.334 44.107 45.100 -1.098 0.000 1.044 133 G HN 0.122 nan 8.290 nan 0.000 0.553 134 Y N -1.175 118.939 120.300 -0.309 0.000 2.442 134 Y HA 0.308 4.853 4.550 -0.008 0.000 0.250 134 Y C 1.364 177.169 175.900 -0.158 0.000 1.113 134 Y CA -0.099 57.912 58.100 -0.149 0.000 1.273 134 Y CB 0.766 39.191 38.460 -0.057 0.000 1.138 134 Y HN 0.313 nan 8.280 nan 0.000 0.522 135 E N 0.000 120.126 120.200 -0.124 0.000 2.725 135 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 135 E CA 0.000 56.336 56.400 -0.107 0.000 0.976 135 E CB 0.000 29.641 29.700 -0.098 0.000 0.812 135 E HN 0.000 nan 8.360 nan 0.000 0.440