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 3i0a_1_B DATA FIRST_RESID 6 DATA SEQUENCE DLIPAPPLSK VPLQQNFQDN QFQGKWYVVG LAGNAILRXX XXXXKMYATI DATA SEQUENCE YELKXDKSYN VTSVLFRKKK cDYWIRTFVP GSQPGEFTLG NIKSYPGLTS DATA SEQUENCE YLVRVVSTNY NQHAMVFFKK VSQNREYFAI TLYGRTKELT SXLKENFIRF DATA SEQUENCE SKSLGLPENH IVFPVPIDQc ID 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.279 176.300 -0.035 0.000 2.045 6 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 6 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 7 L N 1.308 122.493 121.223 -0.063 0.000 2.325 7 L HA 0.942 5.282 4.340 0.000 0.000 0.278 7 L C 0.677 177.523 176.870 -0.040 0.000 1.023 7 L CA -1.110 53.682 54.840 -0.080 0.000 0.811 7 L CB 0.892 42.844 42.059 -0.179 0.000 1.249 7 L HN 0.672 nan 8.230 nan 0.000 0.431 8 I N 3.236 123.804 120.570 -0.003 0.000 2.648 8 I HA 0.263 4.433 4.170 0.000 0.000 0.284 8 I C -1.639 174.515 176.117 0.062 0.000 1.153 8 I CA -1.322 60.000 61.300 0.035 0.000 1.426 8 I CB 1.101 39.143 38.000 0.070 0.000 1.381 8 I HN 0.599 nan 8.210 nan 0.000 0.571 9 P HA 0.053 nan 4.420 nan 0.000 0.268 9 P C -0.691 176.438 177.300 -0.284 0.000 1.205 9 P CA -0.307 62.723 63.100 -0.115 0.000 0.771 9 P CB 0.527 32.156 31.700 -0.118 0.000 0.858 10 A N 5.412 128.066 122.820 -0.276 0.000 2.491 10 A HA 0.369 4.689 4.320 0.000 0.000 0.261 10 A C -1.714 175.654 177.584 -0.361 0.000 1.101 10 A CA -0.925 50.846 52.037 -0.444 0.000 0.772 10 A CB -1.031 17.879 19.000 -0.150 0.000 1.043 10 A HN 0.425 nan 8.150 nan 0.000 0.501 11 P HA 0.312 nan 4.420 nan 0.000 0.272 11 P C -2.659 174.498 177.300 -0.238 0.000 1.230 11 P CA -1.221 61.677 63.100 -0.336 0.000 0.788 11 P CB -0.435 31.019 31.700 -0.411 0.000 0.949 12 P HA -0.006 nan 4.420 nan 0.000 0.266 12 P C 1.351 178.548 177.300 -0.173 0.000 1.195 12 P CA -0.077 62.933 63.100 -0.150 0.000 0.768 12 P CB 0.220 31.844 31.700 -0.128 0.000 0.838 13 L N 1.495 122.642 121.223 -0.128 0.000 2.191 13 L HA -0.144 4.197 4.340 0.000 0.000 0.212 13 L C 2.387 179.177 176.870 -0.135 0.000 1.103 13 L CA 2.133 56.895 54.840 -0.130 0.000 0.769 13 L CB -1.868 40.148 42.059 -0.072 0.000 0.908 13 L HN 0.534 nan 8.230 nan 0.000 0.438 14 S N -1.050 114.583 115.700 -0.111 0.000 2.402 14 S HA -0.179 4.292 4.470 0.000 0.000 0.229 14 S C 2.462 176.998 174.600 -0.107 0.000 1.021 14 S CA 1.477 59.620 58.200 -0.095 0.000 0.974 14 S CB -0.418 62.736 63.200 -0.077 0.000 0.800 14 S HN 0.764 nan 8.310 nan 0.000 0.484 15 K N 1.013 121.327 120.400 -0.142 0.000 2.211 15 K HA 0.143 4.463 4.320 0.000 0.000 0.203 15 K C 0.809 177.313 176.600 -0.160 0.000 1.050 15 K CA 0.874 57.068 56.287 -0.156 0.000 0.945 15 K CB -0.790 31.587 32.500 -0.205 0.000 0.732 15 K HN 0.280 nan 8.250 nan 0.000 0.451 16 V N 3.192 122.978 119.914 -0.213 0.000 2.406 16 V HA 0.256 4.376 4.120 0.000 0.000 0.272 16 V C -2.286 173.759 176.094 -0.081 0.000 1.043 16 V CA -2.055 60.140 62.300 -0.176 0.000 0.915 16 V CB 1.250 32.798 31.823 -0.460 0.000 0.988 16 V HN 0.394 nan 8.190 nan 0.000 0.466 17 P HA 0.432 nan 4.420 nan 0.000 0.279 17 P C -1.051 176.206 177.300 -0.071 0.000 1.252 17 P CA -0.645 62.433 63.100 -0.037 0.000 0.811 17 P CB 1.703 33.392 31.700 -0.018 0.000 1.035 18 L N 1.266 122.444 121.223 -0.074 0.000 2.346 18 L HA 0.452 4.793 4.340 0.000 0.000 0.274 18 L C -0.100 176.730 176.870 -0.066 0.000 1.007 18 L CA -0.907 53.876 54.840 -0.096 0.000 0.818 18 L CB 1.563 43.556 42.059 -0.110 0.000 1.284 18 L HN 0.273 nan 8.230 nan 0.000 0.424 19 Q N 2.736 122.496 119.800 -0.067 0.000 2.300 19 Q HA 0.402 4.742 4.340 0.000 0.000 0.280 19 Q C -0.446 175.580 176.000 0.043 0.000 1.033 19 Q CA 0.893 56.707 55.803 0.019 0.000 0.903 19 Q CB 0.823 29.628 28.738 0.111 0.000 1.195 19 Q HN 0.779 nan 8.270 nan 0.000 0.386 20 Q N 3.612 123.446 119.800 0.057 0.000 2.313 20 Q HA 0.268 4.608 4.340 0.000 0.000 0.266 20 Q C 0.238 176.299 176.000 0.102 0.000 0.989 20 Q CA 0.244 56.082 55.803 0.058 0.000 0.890 20 Q CB 0.422 29.184 28.738 0.040 0.000 1.200 20 Q HN 0.916 nan 8.270 nan 0.000 0.396 21 N N 0.711 119.470 118.700 0.098 0.000 2.727 21 N HA -0.171 4.569 4.740 0.000 0.000 0.251 21 N C -0.657 174.943 175.510 0.150 0.000 1.040 21 N CA 0.806 53.917 53.050 0.102 0.000 0.712 21 N CB -1.825 36.700 38.487 0.064 0.000 0.912 21 N HN 0.783 nan 8.380 nan 0.000 0.545 22 F N 0.520 120.477 119.950 0.012 0.000 2.532 22 F HA 0.355 4.882 4.527 0.000 0.000 0.323 22 F C 1.160 177.001 175.800 0.069 0.000 1.234 22 F CA 1.273 59.291 58.000 0.031 0.000 1.323 22 F CB 0.493 39.491 39.000 -0.003 0.000 1.183 22 F HN 0.390 nan 8.300 nan 0.000 0.589 23 Q N 1.914 121.308 119.800 -0.676 0.000 2.650 23 Q HA 0.382 4.722 4.340 0.000 0.000 0.239 23 Q C -0.015 175.758 176.000 -0.378 0.000 0.893 23 Q CA -0.005 55.605 55.803 -0.322 0.000 0.755 23 Q CB -0.072 28.568 28.738 -0.164 0.000 1.349 23 Q HN 0.897 nan 8.270 nan 0.000 0.461 24 D N 1.283 121.671 120.400 -0.020 0.000 2.123 24 D HA -0.255 4.385 4.640 0.000 0.000 0.196 24 D C 1.535 177.985 176.300 0.250 0.000 0.992 24 D CA 1.798 55.993 54.000 0.324 0.000 0.833 24 D CB -0.262 40.818 40.800 0.467 0.000 0.954 24 D HN 0.837 nan 8.370 nan 0.000 0.455 25 N N -0.037 118.728 118.700 0.109 0.000 2.334 25 N HA -0.200 4.540 4.740 0.000 0.000 0.187 25 N C 1.783 177.332 175.510 0.064 0.000 1.016 25 N CA 1.698 54.789 53.050 0.067 0.000 0.879 25 N CB -0.082 38.423 38.487 0.030 0.000 0.965 25 N HN 0.556 nan 8.380 nan 0.000 0.438 26 Q N -1.553 118.284 119.800 0.060 0.000 2.376 26 Q HA 0.014 4.354 4.340 0.000 0.000 0.206 26 Q C 1.114 177.213 176.000 0.164 0.000 0.921 26 Q CA 0.346 56.185 55.803 0.060 0.000 0.911 26 Q CB -0.028 28.716 28.738 0.011 0.000 1.032 26 Q HN 0.499 nan 8.270 nan 0.000 0.510 27 F N 2.343 122.359 119.950 0.110 0.000 2.473 27 F HA 0.028 4.555 4.527 0.000 0.000 0.294 27 F C 1.413 177.450 175.800 0.395 0.000 1.103 27 F CA 0.340 58.528 58.000 0.314 0.000 1.442 27 F CB 0.192 39.401 39.000 0.348 0.000 1.097 27 F HN -0.011 nan 8.300 nan 0.000 0.547 28 Q N 1.466 121.484 119.800 0.364 0.000 2.333 28 Q HA 0.424 4.765 4.340 0.000 0.000 0.299 28 Q C 0.617 176.593 176.000 -0.038 0.000 1.067 28 Q CA 0.506 56.466 55.803 0.262 0.000 0.943 28 Q CB -0.591 28.232 28.738 0.143 0.000 1.233 28 Q HN 0.925 nan 8.270 nan 0.000 0.401 29 G N -0.662 108.097 108.800 -0.070 0.000 2.318 29 G HA2 0.244 4.204 3.960 0.000 0.000 0.367 29 G HA3 0.244 4.204 3.960 0.000 0.000 0.367 29 G C -0.626 174.087 174.900 -0.311 0.000 1.260 29 G CA -0.105 44.867 45.100 -0.213 0.000 1.055 29 G HN 1.229 nan 8.290 nan 0.000 0.484 30 K N -0.611 119.567 120.400 -0.369 0.000 2.297 30 K HA 0.574 4.894 4.320 0.000 0.000 0.286 30 K C -0.969 175.308 176.600 -0.537 0.000 1.053 30 K CA -0.221 55.869 56.287 -0.328 0.000 0.940 30 K CB 0.367 32.733 32.500 -0.224 0.000 1.019 30 K HN 0.563 nan 8.250 nan 0.000 0.475 31 W N 1.210 122.295 121.300 -0.358 0.000 2.632 31 W HA 0.537 5.198 4.660 0.000 0.000 0.328 31 W C 0.180 176.526 176.519 -0.289 0.000 1.044 31 W CA -0.793 56.301 57.345 -0.418 0.000 1.225 31 W CB 1.109 30.052 29.460 -0.863 0.000 1.396 31 W HN 0.811 nan 8.180 nan 0.000 0.499 32 Y N 1.003 121.376 120.300 0.120 0.000 2.308 32 Y HA 0.607 5.157 4.550 0.000 0.000 0.329 32 Y C 0.349 176.341 175.900 0.154 0.000 1.111 32 Y CA -1.371 56.770 58.100 0.069 0.000 1.179 32 Y CB 0.190 38.674 38.460 0.039 0.000 1.201 32 Y HN 0.646 nan 8.280 nan 0.000 0.483 33 V N 3.696 123.591 119.914 -0.031 0.000 2.157 33 V HA 0.412 4.532 4.120 0.000 0.000 0.241 33 V C 1.365 177.408 176.094 -0.085 0.000 1.349 33 V CA 0.913 63.143 62.300 -0.117 0.000 1.319 33 V CB -0.695 30.750 31.823 -0.629 0.000 1.421 33 V HN 1.658 nan 8.190 nan 0.000 0.501 34 V N 3.708 123.604 119.914 -0.031 0.000 2.591 34 V HA 0.460 4.580 4.120 0.000 0.000 0.249 34 V C 1.235 177.253 176.094 -0.126 0.000 1.053 34 V CA 1.807 64.078 62.300 -0.048 0.000 1.068 34 V CB -0.195 31.620 31.823 -0.014 0.000 0.689 34 V HN 0.870 nan 8.190 nan 0.000 0.462 35 G N -1.407 107.219 108.800 -0.291 0.000 2.481 35 G HA2 0.663 4.623 3.960 0.000 0.000 0.315 35 G HA3 0.663 4.623 3.960 0.000 0.000 0.315 35 G C -1.730 173.018 174.900 -0.254 0.000 1.231 35 G CA 0.033 44.856 45.100 -0.461 0.000 0.968 35 G HN 1.141 nan 8.290 nan 0.000 0.482 36 L N 0.088 121.386 121.223 0.124 0.000 2.549 36 L HA 0.929 5.270 4.340 0.000 0.000 0.259 36 L C -0.850 176.237 176.870 0.360 0.000 0.934 36 L CA 0.216 55.186 54.840 0.217 0.000 0.865 36 L CB 0.923 43.061 42.059 0.131 0.000 1.352 36 L HN 2.103 nan 8.230 nan 0.000 0.410 37 A N 2.220 125.216 122.820 0.293 0.000 2.612 37 A HA 1.053 5.373 4.320 0.000 0.000 0.293 37 A C -0.067 177.540 177.584 0.038 0.000 1.075 37 A CA 0.003 52.139 52.037 0.166 0.000 0.680 37 A CB 1.636 20.709 19.000 0.122 0.000 1.279 37 A HN 2.688 nan 8.150 nan 0.000 0.411 38 G N 0.086 108.844 108.800 -0.070 0.000 2.347 38 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 38 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 38 G C -0.048 174.687 174.900 -0.275 0.000 1.481 38 G CA 0.172 45.050 45.100 -0.370 0.000 0.914 38 G HN 1.453 nan 8.290 nan 0.000 0.638 39 N N -0.370 117.987 118.700 -0.572 0.000 2.381 39 N HA 0.050 4.791 4.740 0.000 0.000 0.182 39 N C 1.977 177.527 175.510 0.067 0.000 1.025 39 N CA 2.111 55.004 53.050 -0.262 0.000 0.888 39 N CB -0.265 38.120 38.487 -0.170 0.000 0.965 39 N HN 0.931 nan 8.380 nan 0.000 0.438 40 A N 0.897 123.785 122.820 0.114 0.000 1.943 40 A HA 0.401 4.721 4.320 0.000 0.000 0.213 40 A C 1.540 179.199 177.584 0.123 0.000 1.181 40 A CA 0.832 52.989 52.037 0.199 0.000 0.653 40 A CB -0.774 18.341 19.000 0.191 0.000 0.833 40 A HN 0.388 nan 8.150 nan 0.000 0.451 41 I N -0.509 120.112 120.570 0.087 0.000 2.474 41 I HA 0.652 4.822 4.170 0.000 0.000 0.287 41 I C 0.311 176.384 176.117 -0.073 0.000 1.048 41 I CA -0.055 61.257 61.300 0.021 0.000 1.383 41 I CB -0.392 37.621 38.000 0.022 0.000 1.412 41 I HN 0.784 nan 8.210 nan 0.000 0.531 42 L N 4.258 125.385 121.223 -0.161 0.000 2.260 42 L HA 1.081 5.421 4.340 0.000 0.000 0.265 42 L C 0.933 177.707 176.870 -0.159 0.000 1.015 42 L CA -0.646 54.004 54.840 -0.316 0.000 0.826 42 L CB 0.054 41.949 42.059 -0.272 0.000 1.373 42 L HN 1.712 nan 8.230 nan 0.000 0.450 51 M N 2.307 122.003 119.600 0.161 0.000 2.248 51 M HA 0.517 4.997 4.480 0.000 0.000 0.337 51 M C -0.357 176.082 176.300 0.232 0.000 1.121 51 M CA 0.538 55.930 55.300 0.154 0.000 1.155 51 M CB -0.853 31.790 32.600 0.073 0.000 1.514 51 M HN 0.669 nan 8.290 nan 0.000 0.452 52 Y N -0.097 120.252 120.300 0.081 0.000 2.638 52 Y HA 0.912 5.463 4.550 0.000 0.000 0.339 52 Y C -0.345 175.606 175.900 0.085 0.000 1.084 52 Y CA -1.702 56.445 58.100 0.078 0.000 1.068 52 Y CB 0.770 39.272 38.460 0.070 0.000 1.294 52 Y HN 1.207 nan 8.280 nan 0.000 0.480 53 A N 0.424 123.327 122.820 0.138 0.000 2.350 53 A HA 0.858 5.178 4.320 0.000 0.000 0.318 53 A C -1.126 176.524 177.584 0.111 0.000 1.132 53 A CA -0.847 51.207 52.037 0.027 0.000 0.811 53 A CB 1.351 20.359 19.000 0.013 0.000 1.313 53 A HN 0.787 nan 8.150 nan 0.000 0.454 54 T N 0.796 115.356 114.554 0.009 0.000 2.965 54 T HA 0.515 4.866 4.350 0.000 0.000 0.306 54 T C -0.294 174.369 174.700 -0.061 0.000 0.991 54 T CA 0.165 62.269 62.100 0.008 0.000 1.001 54 T CB 0.638 69.517 68.868 0.018 0.000 0.984 54 T HN 1.325 nan 8.240 nan 0.000 0.446 55 I N 1.578 122.121 120.570 -0.046 0.000 2.308 55 I HA 0.715 4.885 4.170 0.000 0.000 0.293 55 I C 0.560 176.657 176.117 -0.033 0.000 1.078 55 I CA -1.008 60.259 61.300 -0.056 0.000 1.292 55 I CB -1.084 36.890 38.000 -0.044 0.000 1.423 55 I HN 1.000 nan 8.210 nan 0.000 0.493 56 Y N 3.166 123.470 120.300 0.006 0.000 2.714 56 Y HA 0.679 5.229 4.550 0.000 0.000 0.333 56 Y C 0.490 176.524 175.900 0.224 0.000 1.220 56 Y CA -0.408 57.781 58.100 0.147 0.000 1.513 56 Y CB -1.102 37.475 38.460 0.195 0.000 1.435 56 Y HN 1.301 nan 8.280 nan 0.000 0.489 57 E N 1.668 121.940 120.200 0.120 0.000 2.223 57 E HA 0.542 4.892 4.350 0.000 0.000 0.282 57 E C -0.324 176.278 176.600 0.004 0.000 1.046 57 E CA -0.402 56.027 56.400 0.048 0.000 0.857 57 E CB 0.988 30.693 29.700 0.009 0.000 1.055 57 E HN 0.931 nan 8.360 nan 0.000 0.409 58 L N 4.380 125.552 121.223 -0.084 0.000 2.433 58 L HA 0.257 4.597 4.340 0.000 0.000 0.275 58 L C 0.890 177.685 176.870 -0.126 0.000 1.128 58 L CA -0.359 54.338 54.840 -0.238 0.000 0.875 58 L CB -0.623 41.312 42.059 -0.207 0.000 1.171 58 L HN 0.799 nan 8.230 nan 0.000 0.463 62 K N -0.522 119.893 120.400 0.025 0.000 2.826 62 K HA 0.756 5.076 4.320 0.000 0.000 0.206 62 K C 0.429 177.039 176.600 0.017 0.000 1.116 62 K CA 0.547 56.841 56.287 0.011 0.000 1.045 62 K CB 0.117 32.645 32.500 0.047 0.000 0.758 62 K HN 0.645 nan 8.250 nan 0.000 0.465 63 S N -0.498 115.213 115.700 0.019 0.000 2.690 63 S HA 0.877 5.347 4.470 0.000 0.000 0.285 63 S C -0.346 174.212 174.600 -0.070 0.000 1.135 63 S CA -0.530 57.734 58.200 0.106 0.000 1.020 63 S CB 0.398 63.699 63.200 0.169 0.000 1.159 63 S HN 0.368 nan 8.310 nan 0.000 0.534 64 Y N 0.842 121.245 120.300 0.170 0.000 2.425 64 Y HA 0.415 4.965 4.550 0.000 0.000 0.344 64 Y C 0.075 176.006 175.900 0.052 0.000 0.969 64 Y CA -0.844 57.311 58.100 0.092 0.000 1.052 64 Y CB 1.769 40.249 38.460 0.034 0.000 1.215 64 Y HN 0.622 nan 8.280 nan 0.000 0.451 65 N N 2.998 121.783 118.700 0.142 0.000 2.955 65 N HA 0.178 4.918 4.740 0.000 0.000 0.242 65 N C -1.473 174.029 175.510 -0.013 0.000 1.123 65 N CA -0.065 53.022 53.050 0.062 0.000 0.949 65 N CB 0.649 39.162 38.487 0.043 0.000 1.214 65 N HN 0.387 nan 8.380 nan 0.000 0.504 66 V N 2.158 121.984 119.914 -0.146 0.000 2.397 66 V HA 0.084 4.204 4.120 0.000 0.000 0.262 66 V C 0.885 176.882 176.094 -0.162 0.000 1.047 66 V CA 0.088 62.206 62.300 -0.302 0.000 1.003 66 V CB 0.535 31.808 31.823 -0.916 0.000 1.037 66 V HN 0.426 nan 8.190 nan 0.000 0.480 67 T N 4.183 118.687 114.554 -0.084 0.000 2.779 67 T HA 0.379 4.729 4.350 0.000 0.000 0.280 67 T C -0.097 174.599 174.700 -0.007 0.000 0.987 67 T CA -0.344 61.736 62.100 -0.033 0.000 0.966 67 T CB 1.009 69.870 68.868 -0.013 0.000 0.933 67 T HN 0.570 nan 8.240 nan 0.000 0.442 68 S N 3.904 119.616 115.700 0.020 0.000 2.423 68 S HA 0.579 5.049 4.470 0.000 0.000 0.317 68 S C 0.357 175.006 174.600 0.081 0.000 1.065 68 S CA -0.610 57.644 58.200 0.091 0.000 1.111 68 S CB 0.539 63.800 63.200 0.101 0.000 0.968 68 S HN 0.923 nan 8.310 nan 0.000 0.474 69 V N 4.867 124.846 119.914 0.108 0.000 2.432 69 V HA 0.758 4.878 4.120 0.000 0.000 0.271 69 V C -0.374 175.809 176.094 0.149 0.000 1.046 69 V CA -0.268 62.088 62.300 0.092 0.000 0.945 69 V CB 0.310 32.171 31.823 0.064 0.000 0.992 69 V HN 0.731 nan 8.190 nan 0.000 0.471 70 L N 2.756 124.048 121.223 0.115 0.000 2.415 70 L HA 0.878 5.218 4.340 0.000 0.000 0.256 70 L C -0.873 176.110 176.870 0.188 0.000 1.010 70 L CA -0.875 54.055 54.840 0.150 0.000 0.826 70 L CB 1.808 43.882 42.059 0.025 0.000 1.405 70 L HN 0.477 nan 8.230 nan 0.000 0.410 71 F N 1.366 121.333 119.950 0.029 0.000 2.404 71 F HA 0.904 5.432 4.527 0.000 0.000 0.354 71 F C -0.014 175.788 175.800 0.003 0.000 1.122 71 F CA 0.016 58.026 58.000 0.016 0.000 1.080 71 F CB 0.809 39.825 39.000 0.026 0.000 1.131 71 F HN 1.015 nan 8.300 nan 0.000 0.471 72 R N 3.275 123.611 120.500 -0.273 0.000 2.647 72 R HA 0.587 4.927 4.340 0.000 0.000 0.260 72 R C 0.197 176.349 176.300 -0.248 0.000 1.154 72 R CA -0.241 55.657 56.100 -0.338 0.000 1.029 72 R CB -0.038 30.163 30.300 -0.165 0.000 1.262 72 R HN 1.570 nan 8.270 nan 0.000 0.437 73 K N -1.552 118.679 120.400 -0.282 0.000 3.338 73 K HA 0.024 4.344 4.320 0.000 0.000 0.292 73 K C 0.480 177.027 176.600 -0.088 0.000 1.268 73 K CA 2.733 58.928 56.287 -0.153 0.000 0.853 73 K CB -2.767 29.672 32.500 -0.101 0.000 1.342 73 K HN 2.433 nan 8.250 nan 0.000 0.501 74 K N 0.436 120.795 120.400 -0.069 0.000 3.082 74 K HA 0.506 4.827 4.320 0.000 0.000 0.203 74 K C 0.262 176.932 176.600 0.117 0.000 1.177 74 K CA 0.308 56.510 56.287 -0.142 0.000 1.041 74 K CB 0.209 32.647 32.500 -0.104 0.000 1.312 74 K HN 0.699 nan 8.250 nan 0.000 0.526 75 K N -0.834 119.617 120.400 0.086 0.000 2.419 75 K HA 0.557 4.877 4.320 0.000 0.000 0.246 75 K C -0.079 176.661 176.600 0.233 0.000 1.037 75 K CA -0.434 55.947 56.287 0.158 0.000 0.982 75 K CB 1.524 34.067 32.500 0.072 0.000 1.283 75 K HN 0.576 nan 8.250 nan 0.000 0.500 76 c N 2.585 121.288 118.600 0.172 0.000 2.146 76 c HA 0.404 4.974 4.570 0.000 0.000 0.338 76 c C -0.302 173.837 174.090 0.081 0.000 1.074 76 c CA -1.164 55.258 56.329 0.155 0.000 1.527 76 c CB -1.598 40.973 42.510 0.102 0.000 1.915 76 c HN 0.672 nan 8.230 nan 0.000 0.453 77 D N 0.990 121.427 120.400 0.063 0.000 2.372 77 D HA 0.404 5.044 4.640 0.000 0.000 0.243 77 D C 0.164 176.476 176.300 0.020 0.000 1.121 77 D CA 0.612 54.626 54.000 0.024 0.000 0.898 77 D CB 0.408 41.206 40.800 -0.003 0.000 1.202 77 D HN 0.674 nan 8.370 nan 0.000 0.428 78 Y N -1.473 118.832 120.300 0.009 0.000 2.326 78 Y HA 0.534 5.085 4.550 0.000 0.000 0.331 78 Y C -0.151 175.749 175.900 -0.000 0.000 0.962 78 Y CA -1.570 56.535 58.100 0.008 0.000 1.167 78 Y CB 0.183 38.649 38.460 0.010 0.000 1.148 78 Y HN 0.647 nan 8.280 nan 0.000 0.463 79 W N 2.512 123.809 121.300 -0.005 0.000 2.278 79 W HA 0.771 5.431 4.660 0.000 0.000 0.317 79 W C -0.506 176.020 176.519 0.011 0.000 1.030 79 W CA -1.039 56.305 57.345 -0.001 0.000 1.334 79 W CB -0.264 29.180 29.460 -0.027 0.000 1.215 79 W HN 1.614 nan 8.180 nan 0.000 0.405 80 I N 2.803 123.390 120.570 0.028 0.000 2.428 80 I HA 0.938 5.108 4.170 0.000 0.000 0.296 80 I C 0.115 176.285 176.117 0.089 0.000 0.985 80 I CA -1.063 60.257 61.300 0.034 0.000 1.260 80 I CB 1.270 39.287 38.000 0.028 0.000 1.389 80 I HN 1.146 nan 8.210 nan 0.000 0.484 81 R N 1.925 122.470 120.500 0.075 0.000 2.664 81 R HA 0.762 5.102 4.340 0.000 0.000 0.266 81 R C -0.735 175.645 176.300 0.133 0.000 1.046 81 R CA -0.266 55.930 56.100 0.160 0.000 0.885 81 R CB -0.116 30.262 30.300 0.130 0.000 1.254 81 R HN 1.312 nan 8.270 nan 0.000 0.465 82 T N 1.924 116.622 114.554 0.240 0.000 2.829 82 T HA 0.597 4.947 4.350 0.000 0.000 0.282 82 T C -0.637 174.363 174.700 0.500 0.000 0.990 82 T CA -0.328 61.934 62.100 0.270 0.000 1.028 82 T CB 0.435 69.432 68.868 0.215 0.000 0.951 82 T HN 0.455 nan 8.240 nan 0.000 0.460 83 F N 2.169 122.205 119.950 0.144 0.000 2.375 83 F HA 0.495 5.023 4.527 0.000 0.000 0.361 83 F C 0.190 176.166 175.800 0.293 0.000 1.117 83 F CA -1.108 56.993 58.000 0.169 0.000 1.037 83 F CB 1.440 40.450 39.000 0.017 0.000 1.192 83 F HN 0.241 nan 8.300 nan 0.000 0.452 84 V N 6.994 127.164 119.914 0.427 0.000 2.394 84 V HA 0.460 4.580 4.120 0.000 0.000 0.282 84 V C -2.259 174.098 176.094 0.438 0.000 1.031 84 V CA -2.601 59.930 62.300 0.386 0.000 0.881 84 V CB 1.624 33.587 31.823 0.233 0.000 0.982 84 V HN 0.405 nan 8.190 nan 0.000 0.451 85 P HA 0.189 nan 4.420 nan 0.000 0.265 85 P C 0.271 177.564 177.300 -0.010 0.000 1.187 85 P CA 0.531 63.715 63.100 0.141 0.000 0.766 85 P CB 0.510 32.305 31.700 0.159 0.000 0.820 86 G N 0.953 109.643 108.800 -0.183 0.000 2.582 86 G HA2 0.236 4.196 3.960 0.000 0.000 0.232 86 G HA3 0.236 4.196 3.960 0.000 0.000 0.232 86 G C 1.195 176.037 174.900 -0.097 0.000 1.458 86 G CA 0.241 45.269 45.100 -0.119 0.000 1.062 86 G HN 0.468 nan 8.290 nan 0.000 0.566 87 S N -0.489 115.160 115.700 -0.086 0.000 2.325 87 S HA -0.062 4.409 4.470 0.000 0.000 0.213 87 S C 1.282 175.837 174.600 -0.076 0.000 1.031 87 S CA 1.252 59.416 58.200 -0.061 0.000 0.984 87 S CB -0.775 62.396 63.200 -0.049 0.000 0.939 87 S HN 0.810 nan 8.310 nan 0.000 0.438 88 Q N 2.982 122.720 119.800 -0.103 0.000 2.299 88 Q HA 0.475 4.815 4.340 0.000 0.000 0.246 88 Q C -2.809 173.091 176.000 -0.167 0.000 0.935 88 Q CA -2.344 53.396 55.803 -0.105 0.000 0.887 88 Q CB 0.072 28.751 28.738 -0.099 0.000 1.223 88 Q HN 0.207 nan 8.270 nan 0.000 0.439 89 P HA 0.085 nan 4.420 nan 0.000 0.271 89 P C 0.363 177.484 177.300 -0.298 0.000 1.226 89 P CA 0.840 63.872 63.100 -0.113 0.000 0.765 89 P CB 0.915 32.658 31.700 0.070 0.000 0.835 90 G N 0.722 109.107 108.800 -0.690 0.000 2.428 90 G HA2 -0.132 3.828 3.960 0.000 0.000 0.199 90 G HA3 -0.132 3.828 3.960 0.000 0.000 0.199 90 G C 0.242 174.542 174.900 -1.000 0.000 1.005 90 G CA 0.149 44.544 45.100 -1.176 0.000 0.671 90 G HN 0.855 nan 8.290 nan 0.000 0.485 91 E N 0.153 119.864 120.200 -0.816 0.000 2.313 91 E HA 0.764 5.114 4.350 0.000 0.000 0.272 91 E C -0.620 175.430 176.600 -0.917 0.000 1.038 91 E CA -0.117 55.914 56.400 -0.616 0.000 0.863 91 E CB 0.929 30.426 29.700 -0.338 0.000 1.060 91 E HN 0.712 nan 8.360 nan 0.000 0.402 92 F N -0.378 119.483 119.950 -0.150 0.000 2.626 92 F HA 0.674 5.201 4.527 0.000 0.000 0.311 92 F C 0.320 176.052 175.800 -0.113 0.000 1.088 92 F CA -0.674 57.265 58.000 -0.101 0.000 0.949 92 F CB 2.978 41.908 39.000 -0.117 0.000 1.322 92 F HN 0.415 nan 8.300 nan 0.000 0.461 93 T N 1.916 116.558 114.554 0.147 0.000 2.907 93 T HA 0.455 4.805 4.350 0.000 0.000 0.292 93 T C -1.297 173.436 174.700 0.056 0.000 1.043 93 T CA -0.615 61.543 62.100 0.096 0.000 1.003 93 T CB 1.972 70.896 68.868 0.092 0.000 1.084 93 T HN 0.439 nan 8.240 nan 0.000 0.483 94 L N 2.909 124.143 121.223 0.019 0.000 2.462 94 L HA 0.512 4.852 4.340 0.000 0.000 0.272 94 L C 0.804 177.704 176.870 0.050 0.000 1.166 94 L CA 0.330 55.100 54.840 -0.116 0.000 0.880 94 L CB -0.217 41.573 42.059 -0.449 0.000 1.142 94 L HN 0.808 nan 8.230 nan 0.000 0.473 95 G N 2.787 111.673 108.800 0.142 0.000 2.467 95 G HA2 0.364 4.324 3.960 0.000 0.000 0.257 95 G HA3 0.364 4.324 3.960 0.000 0.000 0.257 95 G C 0.465 175.493 174.900 0.214 0.000 1.227 95 G CA 0.074 45.281 45.100 0.178 0.000 0.835 95 G HN 1.491 nan 8.290 nan 0.000 0.556 96 N N 0.010 118.810 118.700 0.167 0.000 2.725 96 N HA -0.232 4.509 4.740 0.000 0.000 0.251 96 N C 1.455 177.108 175.510 0.237 0.000 1.031 96 N CA 1.067 54.209 53.050 0.155 0.000 0.720 96 N CB -1.912 36.639 38.487 0.108 0.000 0.930 96 N HN 0.994 nan 8.380 nan 0.000 0.543 97 I N -1.478 119.213 120.570 0.202 0.000 2.454 97 I HA -0.160 4.011 4.170 0.000 0.000 0.254 97 I C 2.787 179.030 176.117 0.210 0.000 1.156 97 I CA 2.531 63.958 61.300 0.212 0.000 1.433 97 I CB -0.273 37.796 38.000 0.115 0.000 1.082 97 I HN 0.803 nan 8.210 nan 0.000 0.432 98 K N 0.499 120.982 120.400 0.138 0.000 2.057 98 K HA -0.192 4.128 4.320 0.000 0.000 0.207 98 K C 2.122 178.768 176.600 0.077 0.000 1.049 98 K CA 1.760 58.104 56.287 0.096 0.000 0.931 98 K CB -1.589 30.948 32.500 0.063 0.000 0.714 98 K HN 0.689 nan 8.250 nan 0.000 0.440 99 S N -0.416 115.310 115.700 0.043 0.000 2.419 99 S HA -0.080 4.390 4.470 0.000 0.000 0.233 99 S C 0.815 175.326 174.600 -0.149 0.000 1.016 99 S CA 0.365 58.516 58.200 -0.081 0.000 0.974 99 S CB -0.697 62.399 63.200 -0.172 0.000 0.786 99 S HN 0.534 nan 8.310 nan 0.000 0.492 100 Y N 3.842 124.144 120.300 0.004 0.000 2.480 100 Y HA 0.414 4.964 4.550 0.000 0.000 0.341 100 Y C -2.403 173.504 175.900 0.011 0.000 1.031 100 Y CA -2.448 55.652 58.100 -0.000 0.000 1.295 100 Y CB 0.040 38.492 38.460 -0.013 0.000 1.162 100 Y HN 0.196 nan 8.280 nan 0.000 0.523 101 P HA 0.242 nan 4.420 nan 0.000 0.282 101 P C 0.859 178.216 177.300 0.095 0.000 1.262 101 P CA 0.457 63.606 63.100 0.082 0.000 0.773 101 P CB 1.367 33.093 31.700 0.044 0.000 0.879 102 G N 1.252 110.104 108.800 0.087 0.000 2.345 102 G HA2 -0.255 3.705 3.960 0.000 0.000 0.218 102 G HA3 -0.255 3.705 3.960 0.000 0.000 0.218 102 G C 0.387 175.346 174.900 0.099 0.000 1.058 102 G CA -0.149 45.003 45.100 0.085 0.000 0.632 102 G HN 0.759 nan 8.290 nan 0.000 0.508 103 L N 2.165 123.457 121.223 0.116 0.000 2.565 103 L HA 0.696 5.036 4.340 0.000 0.000 0.275 103 L C 1.704 178.641 176.870 0.111 0.000 1.137 103 L CA 1.727 56.638 54.840 0.118 0.000 0.915 103 L CB -0.870 41.251 42.059 0.102 0.000 1.232 103 L HN 0.480 nan 8.230 nan 0.000 0.473 104 T N 0.097 114.713 114.554 0.103 0.000 2.901 104 T HA 0.152 4.502 4.350 0.000 0.000 0.252 104 T C 0.911 175.665 174.700 0.089 0.000 1.035 104 T CA 1.302 63.453 62.100 0.086 0.000 1.142 104 T CB 0.130 69.041 68.868 0.072 0.000 0.869 104 T HN 0.687 nan 8.240 nan 0.000 0.442 105 S N -0.208 115.553 115.700 0.101 0.000 2.570 105 S HA 0.694 5.164 4.470 0.000 0.000 0.286 105 S C -1.901 172.791 174.600 0.154 0.000 1.099 105 S CA -0.722 57.538 58.200 0.102 0.000 0.913 105 S CB 2.219 65.456 63.200 0.062 0.000 1.085 105 S HN 0.398 nan 8.310 nan 0.000 0.480 106 Y N 1.193 121.488 120.300 -0.008 0.000 2.401 106 Y HA 0.625 5.175 4.550 0.000 0.000 0.330 106 Y C -1.450 174.422 175.900 -0.047 0.000 1.071 106 Y CA -0.605 57.475 58.100 -0.034 0.000 1.049 106 Y CB 1.226 39.640 38.460 -0.077 0.000 1.239 106 Y HN 0.594 nan 8.280 nan 0.000 0.437 107 L N 6.404 127.452 121.223 -0.293 0.000 2.401 107 L HA 0.930 5.270 4.340 0.000 0.000 0.266 107 L C -1.814 174.889 176.870 -0.278 0.000 0.991 107 L CA -0.613 54.126 54.840 -0.169 0.000 0.818 107 L CB 1.727 43.730 42.059 -0.094 0.000 1.321 107 L HN 0.584 nan 8.230 nan 0.000 0.413 108 V N 4.188 123.998 119.914 -0.173 0.000 2.525 108 V HA 0.613 4.733 4.120 0.000 0.000 0.299 108 V C -0.320 175.680 176.094 -0.156 0.000 1.034 108 V CA -0.638 61.502 62.300 -0.267 0.000 0.863 108 V CB 1.810 33.469 31.823 -0.273 0.000 0.999 108 V HN 0.872 nan 8.190 nan 0.000 0.423 109 R N 3.610 124.019 120.500 -0.152 0.000 2.409 109 R HA 0.655 4.995 4.340 0.000 0.000 0.313 109 R C -1.290 174.912 176.300 -0.163 0.000 0.953 109 R CA -0.504 55.522 56.100 -0.124 0.000 0.849 109 R CB 1.910 32.200 30.300 -0.018 0.000 1.171 109 R HN 0.544 nan 8.270 nan 0.000 0.458 110 V N 6.192 125.943 119.914 -0.271 0.000 2.446 110 V HA -0.009 4.111 4.120 0.000 0.000 0.276 110 V C 1.356 177.329 176.094 -0.201 0.000 1.030 110 V CA 0.017 62.145 62.300 -0.287 0.000 1.033 110 V CB 1.073 32.586 31.823 -0.517 0.000 0.993 110 V HN 0.716 nan 8.190 nan 0.000 0.477 111 V N 3.914 123.747 119.914 -0.134 0.000 2.273 111 V HA 0.152 4.272 4.120 0.000 0.000 0.242 111 V C 1.141 177.155 176.094 -0.134 0.000 1.035 111 V CA 1.854 64.062 62.300 -0.152 0.000 1.013 111 V CB -0.529 31.135 31.823 -0.265 0.000 0.652 111 V HN 1.031 nan 8.190 nan 0.000 0.452 112 S N -1.521 114.122 115.700 -0.095 0.000 2.592 112 S HA 0.745 5.215 4.470 0.000 0.000 0.275 112 S C -0.332 174.329 174.600 0.101 0.000 1.169 112 S CA 0.295 58.489 58.200 -0.009 0.000 0.958 112 S CB 1.367 64.531 63.200 -0.061 0.000 1.095 112 S HN 0.773 nan 8.310 nan 0.000 0.471 113 T N -0.635 114.019 114.554 0.165 0.000 3.225 113 T HA 0.727 5.077 4.350 0.000 0.000 0.356 113 T C 0.551 175.341 174.700 0.150 0.000 1.460 113 T CA 0.415 62.639 62.100 0.208 0.000 1.126 113 T CB -0.321 68.713 68.868 0.277 0.000 1.321 113 T HN 1.475 nan 8.240 nan 0.000 0.478 114 N N -0.395 118.319 118.700 0.024 0.000 2.409 114 N HA 0.417 5.157 4.740 0.000 0.000 0.179 114 N C 1.939 177.502 175.510 0.089 0.000 1.032 114 N CA 2.441 55.498 53.050 0.011 0.000 0.898 114 N CB -0.862 37.565 38.487 -0.100 0.000 0.971 114 N HN 2.465 nan 8.380 nan 0.000 0.441 115 Y N -3.408 117.018 120.300 0.211 0.000 4.943 115 Y HA -0.283 4.267 4.550 0.000 0.000 0.258 115 Y C 1.779 177.803 175.900 0.207 0.000 0.930 115 Y CA 2.228 60.556 58.100 0.379 0.000 1.902 115 Y CB -2.630 36.004 38.460 0.289 0.000 1.386 115 Y HN 1.203 nan 8.280 nan 0.000 0.558 116 N N -1.909 116.850 118.700 0.097 0.000 2.646 116 N HA 0.403 5.143 4.740 0.000 0.000 0.214 116 N C 1.842 177.342 175.510 -0.018 0.000 1.042 116 N CA 2.325 55.369 53.050 -0.010 0.000 0.925 116 N CB -0.672 37.798 38.487 -0.027 0.000 1.383 116 N HN 1.926 nan 8.380 nan 0.000 0.439 117 Q N -0.189 119.605 119.800 -0.011 0.000 2.387 117 Q HA 0.381 4.721 4.340 0.000 0.000 0.208 117 Q C 1.030 177.171 176.000 0.235 0.000 0.935 117 Q CA 1.423 57.256 55.803 0.049 0.000 0.891 117 Q CB -0.320 28.440 28.738 0.036 0.000 1.007 117 Q HN 1.072 nan 8.270 nan 0.000 0.548 118 H N -4.151 115.108 119.070 0.315 0.000 2.960 118 H HA 0.877 5.433 4.556 0.000 0.000 0.338 118 H C -1.067 174.360 175.328 0.165 0.000 1.261 118 H CA -1.293 54.928 56.048 0.288 0.000 1.136 118 H CB 1.491 31.333 29.762 0.133 0.000 1.875 118 H HN 0.540 nan 8.280 nan 0.000 0.550 119 A N 0.998 123.934 122.820 0.193 0.000 2.577 119 A HA 0.534 4.854 4.320 0.000 0.000 0.297 119 A C -1.460 176.115 177.584 -0.014 0.000 1.060 119 A CA -0.781 51.280 52.037 0.040 0.000 0.697 119 A CB 1.290 20.106 19.000 -0.306 0.000 1.281 119 A HN 0.646 nan 8.150 nan 0.000 0.402 120 M N 2.422 122.017 119.600 -0.009 0.000 2.167 120 M HA 0.494 4.974 4.480 0.000 0.000 0.333 120 M C -1.238 175.023 176.300 -0.063 0.000 1.030 120 M CA -0.638 54.615 55.300 -0.078 0.000 0.963 120 M CB 1.769 34.296 32.600 -0.122 0.000 1.589 120 M HN 0.453 nan 8.290 nan 0.000 0.431 121 V N 4.294 124.170 119.914 -0.063 0.000 2.487 121 V HA 0.418 4.538 4.120 0.000 0.000 0.298 121 V C -0.908 175.130 176.094 -0.093 0.000 1.028 121 V CA -0.740 61.484 62.300 -0.128 0.000 0.860 121 V CB 1.817 33.557 31.823 -0.139 0.000 0.991 121 V HN 0.692 nan 8.190 nan 0.000 0.427 122 F N 5.322 125.115 119.950 -0.263 0.000 2.404 122 F HA 0.711 5.238 4.527 0.000 0.000 0.345 122 F C -0.799 174.775 175.800 -0.378 0.000 1.110 122 F CA -0.294 57.634 58.000 -0.120 0.000 1.130 122 F CB 0.652 39.656 39.000 0.006 0.000 1.129 122 F HN 0.360 nan 8.300 nan 0.000 0.500 123 F N 4.218 123.784 119.950 -0.639 0.000 2.522 123 F HA 0.747 5.274 4.527 0.000 0.000 0.324 123 F C -0.072 175.216 175.800 -0.853 0.000 1.077 123 F CA -0.564 57.081 58.000 -0.593 0.000 0.944 123 F CB 1.680 40.511 39.000 -0.281 0.000 1.175 123 F HN 0.493 nan 8.300 nan 0.000 0.468 124 K N 2.273 122.357 120.400 -0.527 0.000 2.543 124 K HA 0.765 5.085 4.320 0.000 0.000 0.255 124 K C -1.605 174.735 176.600 -0.434 0.000 0.934 124 K CA -1.173 54.892 56.287 -0.370 0.000 0.810 124 K CB 2.039 34.395 32.500 -0.240 0.000 1.315 124 K HN 0.815 nan 8.250 nan 0.000 0.433 125 K N -0.450 119.846 120.400 -0.173 0.000 2.498 125 K HA 0.749 5.069 4.320 0.000 0.000 0.254 125 K C -1.351 175.314 176.600 0.109 0.000 0.933 125 K CA -0.895 55.359 56.287 -0.055 0.000 0.806 125 K CB 2.251 34.787 32.500 0.060 0.000 1.301 125 K HN 0.178 nan 8.250 nan 0.000 0.432 126 V N 1.567 121.550 119.914 0.115 0.000 2.294 126 V HA 0.639 4.759 4.120 0.000 0.000 0.272 126 V C -0.554 175.628 176.094 0.146 0.000 1.027 126 V CA 0.158 62.532 62.300 0.124 0.000 0.823 126 V CB 0.163 32.033 31.823 0.080 0.000 1.030 126 V HN 1.024 nan 8.190 nan 0.000 0.457 127 S N 2.724 118.541 115.700 0.195 0.000 2.605 127 S HA 0.631 5.101 4.470 0.000 0.000 0.279 127 S C 0.397 175.124 174.600 0.212 0.000 1.166 127 S CA 0.212 58.514 58.200 0.169 0.000 0.975 127 S CB 1.521 64.804 63.200 0.137 0.000 1.111 127 S HN 0.641 nan 8.310 nan 0.000 0.465 128 Q N 1.744 121.635 119.800 0.153 0.000 2.020 128 Q HA 0.052 4.393 4.340 0.000 0.000 0.198 128 Q C 1.179 177.234 176.000 0.091 0.000 0.974 128 Q CA 2.122 57.988 55.803 0.104 0.000 0.829 128 Q CB -0.808 27.978 28.738 0.081 0.000 0.894 128 Q HN 0.889 nan 8.270 nan 0.000 0.433 129 N N -0.996 117.752 118.700 0.080 0.000 2.238 129 N HA 0.215 4.955 4.740 0.000 0.000 0.235 129 N C -0.643 174.894 175.510 0.044 0.000 1.209 129 N CA -0.249 52.835 53.050 0.057 0.000 0.879 129 N CB 1.051 39.560 38.487 0.038 0.000 1.136 129 N HN 0.246 nan 8.380 nan 0.000 0.517 130 R N 1.073 121.615 120.500 0.070 0.000 2.346 130 R HA 0.189 4.529 4.340 0.000 0.000 0.311 130 R C -0.430 175.875 176.300 0.008 0.000 0.983 130 R CA -0.411 55.683 56.100 -0.010 0.000 0.880 130 R CB 1.446 31.712 30.300 -0.056 0.000 1.100 130 R HN 0.208 nan 8.270 nan 0.000 0.453 131 E N 3.679 123.841 120.200 -0.063 0.000 1.893 131 E HA 0.067 4.417 4.350 0.000 0.000 0.269 131 E C -0.933 175.662 176.600 -0.008 0.000 1.129 131 E CA -0.193 56.207 56.400 0.001 0.000 0.904 131 E CB 0.280 29.977 29.700 -0.006 0.000 1.077 131 E HN 0.374 nan 8.360 nan 0.000 0.407 132 Y N 3.134 123.484 120.300 0.083 0.000 2.326 132 Y HA 0.368 4.918 4.550 0.000 0.000 0.324 132 Y C 0.115 176.115 175.900 0.168 0.000 1.291 132 Y CA -0.311 57.849 58.100 0.100 0.000 1.348 132 Y CB 0.798 39.269 38.460 0.019 0.000 1.294 132 Y HN 0.410 nan 8.280 nan 0.000 0.525 133 F N -0.751 119.261 119.950 0.103 0.000 2.693 133 F HA 0.916 5.443 4.527 0.000 0.000 0.309 133 F C -1.556 174.238 175.800 -0.010 0.000 1.129 133 F CA -1.497 56.466 58.000 -0.063 0.000 0.948 133 F CB 0.987 39.962 39.000 -0.041 0.000 1.315 133 F HN 0.570 nan 8.300 nan 0.000 0.447 134 A N 1.134 123.872 122.820 -0.137 0.000 2.608 134 A HA 0.836 5.156 4.320 0.000 0.000 0.292 134 A C -2.112 175.580 177.584 0.180 0.000 1.066 134 A CA -0.594 51.403 52.037 -0.067 0.000 0.676 134 A CB 1.552 20.526 19.000 -0.042 0.000 1.277 134 A HN 1.400 nan 8.150 nan 0.000 0.413 135 I N 0.969 121.714 120.570 0.292 0.000 2.533 135 I HA 0.746 4.916 4.170 0.000 0.000 0.290 135 I C 0.084 176.426 176.117 0.375 0.000 1.056 135 I CA -0.160 61.408 61.300 0.448 0.000 1.057 135 I CB 1.443 39.814 38.000 0.618 0.000 1.240 135 I HN 1.150 nan 8.210 nan 0.000 0.423 136 T N 1.188 115.845 114.554 0.171 0.000 2.812 136 T HA 0.611 4.961 4.350 0.000 0.000 0.282 136 T C -0.527 173.884 174.700 -0.481 0.000 0.990 136 T CA -0.631 61.327 62.100 -0.237 0.000 0.960 136 T CB 1.489 70.025 68.868 -0.553 0.000 0.948 136 T HN 0.838 nan 8.240 nan 0.000 0.438 137 L N 5.570 126.298 121.223 -0.824 0.000 2.302 137 L HA 0.517 4.857 4.340 0.000 0.000 0.285 137 L C -1.076 175.552 176.870 -0.404 0.000 1.090 137 L CA -0.727 53.696 54.840 -0.694 0.000 0.866 137 L CB -1.932 39.474 42.059 -1.088 0.000 1.244 137 L HN 0.846 nan 8.230 nan 0.000 0.435 138 Y N 2.270 122.452 120.300 -0.197 0.000 2.299 138 Y HA 0.670 5.220 4.550 0.000 0.000 0.335 138 Y C 1.173 177.133 175.900 0.099 0.000 1.287 138 Y CA 0.152 58.191 58.100 -0.102 0.000 1.424 138 Y CB 1.360 39.608 38.460 -0.354 0.000 1.326 138 Y HN 0.731 nan 8.280 nan 0.000 0.567 139 G N 1.180 110.310 108.800 0.550 0.000 2.766 139 G HA2 0.328 4.289 3.960 0.000 0.000 0.297 139 G HA3 0.328 4.289 3.960 0.000 0.000 0.297 139 G C -0.076 175.041 174.900 0.362 0.000 1.431 139 G CA -0.826 44.564 45.100 0.483 0.000 1.042 139 G HN 0.376 nan 8.290 nan 0.000 0.542 140 R N 0.138 120.719 120.500 0.135 0.000 2.096 140 R HA -0.029 4.311 4.340 0.000 0.000 0.235 140 R C 1.890 178.128 176.300 -0.104 0.000 1.127 140 R CA 1.549 57.519 56.100 -0.216 0.000 0.968 140 R CB -0.822 29.277 30.300 -0.335 0.000 0.861 140 R HN 0.728 nan 8.270 nan 0.000 0.440 141 T N -1.743 112.797 114.554 -0.022 0.000 2.788 141 T HA 0.103 4.453 4.350 0.000 0.000 0.280 141 T C 1.252 175.959 174.700 0.012 0.000 0.984 141 T CA -0.639 61.453 62.100 -0.014 0.000 0.972 141 T CB 1.606 70.474 68.868 0.001 0.000 1.039 141 T HN -0.141 nan 8.240 nan 0.000 0.530 142 K N -0.185 120.218 120.400 0.005 0.000 2.217 142 K HA 0.142 4.462 4.320 0.000 0.000 0.202 142 K C 0.759 177.375 176.600 0.025 0.000 1.051 142 K CA 1.065 57.359 56.287 0.012 0.000 0.952 142 K CB -0.559 31.944 32.500 0.004 0.000 0.736 142 K HN 0.788 nan 8.250 nan 0.000 0.453 143 E N -2.633 117.585 120.200 0.030 0.000 2.446 143 E HA 0.723 5.074 4.350 0.000 0.000 0.276 143 E C -0.981 175.647 176.600 0.047 0.000 0.969 143 E CA -0.096 56.325 56.400 0.036 0.000 0.800 143 E CB 2.020 31.738 29.700 0.030 0.000 1.341 143 E HN 0.112 nan 8.360 nan 0.000 0.460 144 L N -0.562 120.689 121.223 0.048 0.000 2.357 144 L HA 0.710 5.050 4.340 0.000 0.000 0.244 144 L C 0.357 177.257 176.870 0.051 0.000 1.115 144 L CA -1.005 53.871 54.840 0.060 0.000 0.919 144 L CB 1.034 43.136 42.059 0.071 0.000 1.532 144 L HN 0.543 nan 8.230 nan 0.000 0.416 145 T N 0.912 115.499 114.554 0.055 0.000 2.766 145 T HA 0.588 4.938 4.350 0.000 0.000 0.295 145 T C 1.004 175.730 174.700 0.043 0.000 1.024 145 T CA 0.445 62.574 62.100 0.047 0.000 1.018 145 T CB 0.506 69.404 68.868 0.050 0.000 1.002 145 T HN 1.801 nan 8.240 nan 0.000 0.532 149 K N 1.011 121.450 120.400 0.066 0.000 2.211 149 K HA 0.057 4.377 4.320 0.000 0.000 0.203 149 K C 2.314 179.027 176.600 0.189 0.000 1.050 149 K CA 3.024 59.408 56.287 0.162 0.000 0.945 149 K CB -0.075 32.501 32.500 0.127 0.000 0.732 149 K HN 1.342 nan 8.250 nan 0.000 0.451 150 E N 0.133 120.398 120.200 0.109 0.000 2.076 150 E HA -0.131 4.219 4.350 0.000 0.000 0.190 150 E C 1.927 178.576 176.600 0.082 0.000 0.979 150 E CA 1.567 58.016 56.400 0.081 0.000 0.807 150 E CB -1.328 28.404 29.700 0.053 0.000 0.761 150 E HN 0.737 nan 8.360 nan 0.000 0.454 151 N N -0.723 118.028 118.700 0.084 0.000 2.244 151 N HA -0.039 4.701 4.740 0.000 0.000 0.183 151 N C 1.682 177.289 175.510 0.162 0.000 1.016 151 N CA 1.022 54.124 53.050 0.087 0.000 0.866 151 N CB -0.476 38.032 38.487 0.036 0.000 0.980 151 N HN 0.629 nan 8.380 nan 0.000 0.430 152 F N 1.502 121.473 119.950 0.035 0.000 2.146 152 F HA -0.068 4.459 4.527 0.000 0.000 0.298 152 F C 2.661 178.540 175.800 0.132 0.000 1.096 152 F CA 1.501 59.551 58.000 0.083 0.000 1.275 152 F CB -0.366 38.656 39.000 0.037 0.000 1.008 152 F HN 0.181 nan 8.300 nan 0.000 0.480 153 I N 0.691 121.180 120.570 -0.135 0.000 2.493 153 I HA -0.095 4.076 4.170 0.000 0.000 0.254 153 I C 2.470 178.514 176.117 -0.122 0.000 1.160 153 I CA 2.241 63.406 61.300 -0.226 0.000 1.445 153 I CB -2.296 35.666 38.000 -0.064 0.000 1.086 153 I HN 0.371 nan 8.210 nan 0.000 0.433 154 R N -0.362 120.125 120.500 -0.021 0.000 2.093 154 R HA -0.014 4.326 4.340 0.000 0.000 0.224 154 R C 2.181 178.500 176.300 0.031 0.000 1.101 154 R CA 1.361 57.466 56.100 0.010 0.000 0.979 154 R CB -1.596 28.731 30.300 0.045 0.000 0.877 154 R HN 0.839 nan 8.270 nan 0.000 0.441 155 F N 1.412 121.314 119.950 -0.080 0.000 2.206 155 F HA -0.015 4.512 4.527 0.000 0.000 0.298 155 F C 2.391 178.142 175.800 -0.081 0.000 1.090 155 F CA 1.618 59.583 58.000 -0.058 0.000 1.323 155 F CB 0.001 39.002 39.000 0.002 0.000 1.028 155 F HN 0.208 nan 8.300 nan 0.000 0.492 156 S N 0.350 115.953 115.700 -0.162 0.000 2.382 156 S HA -0.176 4.294 4.470 0.000 0.000 0.228 156 S C 2.283 176.778 174.600 -0.176 0.000 1.027 156 S CA 1.553 59.620 58.200 -0.222 0.000 0.991 156 S CB -0.645 62.332 63.200 -0.371 0.000 0.823 156 S HN 0.522 nan 8.310 nan 0.000 0.469 157 K N 1.576 121.883 120.400 -0.156 0.000 2.148 157 K HA -0.010 4.311 4.320 0.000 0.000 0.204 157 K C 2.231 178.750 176.600 -0.135 0.000 1.050 157 K CA 1.632 57.853 56.287 -0.111 0.000 0.942 157 K CB -1.261 31.191 32.500 -0.080 0.000 0.724 157 K HN 0.581 nan 8.250 nan 0.000 0.446 158 S N 0.142 115.727 115.700 -0.193 0.000 2.402 158 S HA -0.092 4.378 4.470 0.000 0.000 0.229 158 S C 2.127 176.559 174.600 -0.280 0.000 1.021 158 S CA 1.291 59.359 58.200 -0.220 0.000 0.974 158 S CB -0.472 62.588 63.200 -0.233 0.000 0.800 158 S HN 0.305 nan 8.310 nan 0.000 0.484 159 L N 0.665 121.677 121.223 -0.352 0.000 2.291 159 L HA 0.404 4.744 4.340 0.000 0.000 0.214 159 L C 2.454 179.215 176.870 -0.182 0.000 1.120 159 L CA 0.839 55.492 54.840 -0.312 0.000 0.799 159 L CB -1.633 40.270 42.059 -0.261 0.000 0.925 159 L HN 0.875 nan 8.230 nan 0.000 0.446 160 G N -2.296 106.443 108.800 -0.101 0.000 2.421 160 G HA2 -0.012 3.948 3.960 0.000 0.000 0.188 160 G HA3 -0.012 3.948 3.960 0.000 0.000 0.188 160 G C 0.245 175.148 174.900 0.006 0.000 1.001 160 G CA -0.079 44.990 45.100 -0.052 0.000 0.693 160 G HN 0.934 nan 8.290 nan 0.000 0.479 161 L N 2.339 123.596 121.223 0.056 0.000 2.418 161 L HA 0.756 5.096 4.340 0.000 0.000 0.274 161 L C -0.519 176.348 176.870 -0.004 0.000 1.135 161 L CA -0.659 54.201 54.840 0.033 0.000 0.870 161 L CB -0.561 41.530 42.059 0.053 0.000 1.154 161 L HN 0.209 nan 8.230 nan 0.000 0.462 162 P HA 0.439 nan 4.420 nan 0.000 0.289 162 P C 0.841 178.174 177.300 0.054 0.000 1.299 162 P CA 0.658 63.775 63.100 0.030 0.000 0.766 162 P CB 0.572 32.304 31.700 0.053 0.000 1.226 163 E N 0.597 120.820 120.200 0.039 0.000 2.106 163 E HA -0.202 4.148 4.350 0.000 0.000 0.192 163 E C 1.434 178.058 176.600 0.041 0.000 0.984 163 E CA 1.675 58.091 56.400 0.027 0.000 0.806 163 E CB -1.483 28.227 29.700 0.016 0.000 0.750 163 E HN 0.684 nan 8.360 nan 0.000 0.458 164 N N -0.045 118.689 118.700 0.058 0.000 2.453 164 N HA -0.155 4.585 4.740 0.000 0.000 0.183 164 N C 1.006 176.478 175.510 -0.062 0.000 1.041 164 N CA 1.222 54.276 53.050 0.007 0.000 0.900 164 N CB -0.425 38.062 38.487 0.001 0.000 0.961 164 N HN 0.611 nan 8.380 nan 0.000 0.443 165 H N -0.251 118.815 119.070 -0.007 0.000 2.517 165 H HA 0.363 4.919 4.556 0.000 0.000 0.282 165 H C -0.127 175.194 175.328 -0.012 0.000 1.023 165 H CA -0.137 55.903 56.048 -0.013 0.000 1.169 165 H CB 0.786 30.532 29.762 -0.027 0.000 1.454 165 H HN 0.167 nan 8.280 nan 0.000 0.556 166 I N 1.839 122.452 120.570 0.071 0.000 2.411 166 I HA 0.193 4.363 4.170 0.000 0.000 0.284 166 I C -0.503 175.664 176.117 0.084 0.000 1.012 166 I CA -0.613 60.722 61.300 0.058 0.000 1.119 166 I CB 2.009 39.995 38.000 -0.024 0.000 1.261 166 I HN -0.243 nan 8.210 nan 0.000 0.448 167 V N 5.197 125.188 119.914 0.128 0.000 2.715 167 V HA 0.430 4.551 4.120 0.000 0.000 0.310 167 V C -0.315 175.873 176.094 0.157 0.000 1.054 167 V CA -0.714 61.655 62.300 0.114 0.000 0.928 167 V CB 2.154 34.025 31.823 0.080 0.000 1.007 167 V HN 0.429 nan 8.190 nan 0.000 0.437 168 F N 1.835 121.856 119.950 0.119 0.000 2.311 168 F HA 0.448 4.975 4.527 0.000 0.000 0.371 168 F C -1.927 173.917 175.800 0.074 0.000 1.083 168 F CA -2.354 55.708 58.000 0.103 0.000 1.113 168 F CB 0.770 39.830 39.000 0.100 0.000 1.349 168 F HN 0.601 nan 8.300 nan 0.000 0.470 169 P HA 0.173 nan 4.420 nan 0.000 0.266 169 P C -0.036 177.301 177.300 0.062 0.000 1.193 169 P CA 0.061 63.205 63.100 0.073 0.000 0.770 169 P CB 0.636 32.382 31.700 0.078 0.000 0.836 170 V N 3.974 123.930 119.914 0.069 0.000 2.427 170 V HA 0.282 4.402 4.120 0.000 0.000 0.268 170 V C -1.892 174.241 176.094 0.065 0.000 1.046 170 V CA -1.869 60.468 62.300 0.062 0.000 0.970 170 V CB -0.419 31.442 31.823 0.062 0.000 1.001 170 V HN 0.390 nan 8.190 nan 0.000 0.476 171 P HA 0.672 nan 4.420 nan 0.000 0.270 171 P C -0.014 177.313 177.300 0.044 0.000 1.223 171 P CA 0.876 64.001 63.100 0.042 0.000 0.785 171 P CB 0.851 32.568 31.700 0.028 0.000 0.923 172 I N -2.185 118.405 120.570 0.034 0.000 3.464 172 I HA 0.658 4.829 4.170 0.000 0.000 0.317 172 I C 0.373 176.480 176.117 -0.017 0.000 1.229 172 I CA -0.090 61.221 61.300 0.018 0.000 0.926 172 I CB 0.792 38.819 38.000 0.044 0.000 1.341 172 I HN 0.322 nan 8.210 nan 0.000 0.479 173 D N 0.042 120.409 120.400 -0.054 0.000 2.563 173 D HA 0.509 5.149 4.640 0.000 0.000 0.237 173 D C 0.080 176.303 176.300 -0.128 0.000 1.282 173 D CA 0.179 54.135 54.000 -0.074 0.000 0.816 173 D CB 0.419 41.182 40.800 -0.062 0.000 1.066 173 D HN 0.785 nan 8.370 nan 0.000 0.501 174 Q N -0.639 119.044 119.800 -0.194 0.000 2.290 174 Q HA 0.485 4.825 4.340 0.000 0.000 0.259 174 Q C 1.466 177.344 176.000 -0.204 0.000 0.941 174 Q CA 0.017 55.621 55.803 -0.331 0.000 0.912 174 Q CB 1.271 29.518 28.738 -0.818 0.000 1.244 174 Q HN 0.556 nan 8.270 nan 0.000 0.441 175 c N 0.131 118.641 118.600 -0.149 0.000 5.865 175 c HA -0.340 4.230 4.570 0.000 0.000 0.327 175 c C 1.840 175.913 174.090 -0.028 0.000 2.423 175 c CA 1.085 57.376 56.329 -0.064 0.000 2.190 175 c CB -2.729 39.767 42.510 -0.022 0.000 3.221 175 c HN 1.016 nan 8.230 nan 0.000 0.270 176 I N 0.183 120.741 120.570 -0.020 0.000 2.676 176 I HA 0.095 4.265 4.170 0.000 0.000 0.259 176 I C 0.861 176.961 176.117 -0.029 0.000 1.194 176 I CA 1.339 62.639 61.300 -0.001 0.000 1.473 176 I CB -0.435 37.578 38.000 0.022 0.000 1.096 176 I HN 0.358 nan 8.210 nan 0.000 0.443 177 D N 0.000 120.374 120.400 -0.043 0.000 6.856 177 D HA 0.000 4.640 4.640 0.000 0.000 0.175 177 D CA 0.000 53.969 54.000 -0.051 0.000 0.868 177 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683