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 1vyf_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMSSFLGKW KLSESHNFDA VMSKLGVSWA TRQIGNTVTP TVTFTMDGDK DATA SEQUENCE MTMLTESTFK NLSCTFKFGE EFDEKTSDGR NVKSVVEKNS ESKLTQTQVD DATA SEQUENCE PKNTTVIVRE VDGDTMKTTV TVGDVTAIRN YKRLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -1 G C 0.000 174.930 174.900 0.050 0.000 0.946 -1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 0 S N -0.088 115.647 115.700 0.058 0.000 2.584 0 S HA 0.465 4.935 4.470 0.000 0.000 0.273 0 S C 1.191 175.845 174.600 0.091 0.000 1.311 0 S CA 0.510 58.751 58.200 0.068 0.000 1.034 0 S CB 0.938 64.185 63.200 0.079 0.000 0.939 0 S HN 1.453 nan 8.310 nan 0.000 0.513 1 M N 0.733 120.386 119.600 0.089 0.000 2.762 1 M HA -0.224 4.256 4.480 0.000 0.000 0.190 1 M C 1.502 177.924 176.300 0.203 0.000 0.586 1 M CA 1.029 56.413 55.300 0.140 0.000 0.620 1 M CB -3.252 29.382 32.600 0.057 0.000 2.269 1 M HN 1.049 nan 8.290 nan 0.000 0.563 2 S N -0.307 115.478 115.700 0.143 0.000 2.419 2 S HA -0.141 4.329 4.470 0.000 0.000 0.235 2 S C 1.741 176.432 174.600 0.152 0.000 1.019 2 S CA 1.659 59.936 58.200 0.129 0.000 0.982 2 S CB -0.451 62.799 63.200 0.083 0.000 0.789 2 S HN 0.767 nan 8.310 nan 0.000 0.490 3 S N 0.453 116.243 115.700 0.150 0.000 2.453 3 S HA 0.107 4.577 4.470 0.000 0.000 0.231 3 S C 1.364 176.047 174.600 0.138 0.000 1.005 3 S CA 0.310 58.573 58.200 0.105 0.000 0.949 3 S CB -0.884 62.327 63.200 0.019 0.000 0.774 3 S HN 0.489 nan 8.310 nan 0.000 0.510 4 F N 1.882 121.866 119.950 0.055 0.000 2.456 4 F HA 0.365 4.893 4.527 0.000 0.000 0.298 4 F C 0.989 176.969 175.800 0.300 0.000 1.104 4 F CA -0.058 57.939 58.000 -0.005 0.000 1.435 4 F CB -0.271 38.468 39.000 -0.434 0.000 1.078 4 F HN 0.099 nan 8.300 nan 0.000 0.546 5 L N 0.296 121.757 121.223 0.396 0.000 2.455 5 L HA 0.412 4.752 4.340 0.000 0.000 0.272 5 L C 0.858 177.890 176.870 0.271 0.000 1.174 5 L CA 0.368 55.408 54.840 0.333 0.000 0.869 5 L CB -0.360 41.817 42.059 0.197 0.000 1.130 5 L HN 0.353 nan 8.230 nan 0.000 0.474 6 G N 3.323 112.277 108.800 0.257 0.000 2.342 6 G HA2 -0.081 3.879 3.960 0.000 0.000 0.220 6 G HA3 -0.081 3.879 3.960 0.000 0.000 0.220 6 G C -1.251 173.714 174.900 0.109 0.000 1.243 6 G CA -0.809 44.344 45.100 0.088 0.000 1.083 6 G HN 0.490 nan 8.290 nan 0.000 0.500 7 K N -0.886 119.438 120.400 -0.127 0.000 2.267 7 K HA 0.658 4.978 4.320 0.000 0.000 0.246 7 K C -1.545 174.868 176.600 -0.311 0.000 0.954 7 K CA -0.509 55.744 56.287 -0.058 0.000 0.824 7 K CB 2.301 34.783 32.500 -0.031 0.000 1.167 7 K HN 0.493 nan 8.250 nan 0.000 0.431 8 W N 1.317 122.696 121.300 0.131 0.000 3.138 8 W HA 0.392 5.053 4.660 0.001 0.000 0.331 8 W C -0.580 176.086 176.519 0.246 0.000 1.166 8 W CA -0.644 56.810 57.345 0.182 0.000 1.212 8 W CB 1.649 31.221 29.460 0.187 0.000 1.399 8 W HN 0.286 nan 8.180 nan 0.000 0.514 9 K N 2.748 123.414 120.400 0.444 0.000 2.345 9 K HA 0.542 4.863 4.320 0.000 0.000 0.255 9 K C -0.949 175.750 176.600 0.165 0.000 0.934 9 K CA -1.040 55.423 56.287 0.293 0.000 0.801 9 K CB 1.715 34.292 32.500 0.128 0.000 1.137 9 K HN 0.596 nan 8.250 nan 0.000 0.424 10 L N 3.947 125.099 121.223 -0.117 0.000 2.559 10 L HA -0.026 4.315 4.340 0.000 0.000 0.274 10 L C 0.820 177.520 176.870 -0.283 0.000 1.205 10 L CA 1.061 55.535 54.840 -0.611 0.000 0.907 10 L CB 0.756 42.454 42.059 -0.602 0.000 1.153 10 L HN 0.852 nan 8.230 nan 0.000 0.490 11 S N 2.375 117.917 115.700 -0.262 0.000 2.545 11 S HA 0.328 4.799 4.470 0.000 0.000 0.232 11 S C 0.092 174.596 174.600 -0.160 0.000 1.070 11 S CA -0.219 57.898 58.200 -0.138 0.000 0.923 11 S CB 0.072 63.241 63.200 -0.052 0.000 0.806 11 S HN 0.711 nan 8.310 nan 0.000 0.506 12 E N 0.208 120.266 120.200 -0.236 0.000 2.366 12 E HA 0.635 4.985 4.350 0.000 0.000 0.278 12 E C -1.775 174.553 176.600 -0.453 0.000 0.923 12 E CA -0.607 55.614 56.400 -0.298 0.000 0.761 12 E CB 2.106 31.672 29.700 -0.223 0.000 1.231 12 E HN 0.096 nan 8.360 nan 0.000 0.443 13 S N 1.094 116.445 115.700 -0.582 0.000 2.571 13 S HA 0.438 4.908 4.470 0.000 0.000 0.284 13 S C -1.600 172.616 174.600 -0.640 0.000 1.128 13 S CA -0.672 57.219 58.200 -0.516 0.000 0.970 13 S CB 0.597 63.604 63.200 -0.322 0.000 1.039 13 S HN 0.469 nan 8.310 nan 0.000 0.485 14 H N 3.408 122.476 119.070 -0.003 0.000 2.658 14 H HA 0.429 4.985 4.556 0.001 0.000 0.337 14 H C 0.344 175.715 175.328 0.070 0.000 1.009 14 H CA -0.350 55.716 56.048 0.029 0.000 1.231 14 H CB 1.283 31.054 29.762 0.015 0.000 1.508 14 H HN 0.858 nan 8.280 nan 0.000 0.517 15 N N 1.068 119.885 118.700 0.195 0.000 2.782 15 N HA -0.242 4.499 4.740 0.000 0.000 0.251 15 N C 0.406 176.022 175.510 0.178 0.000 1.101 15 N CA 0.408 53.547 53.050 0.149 0.000 0.764 15 N CB -1.350 37.209 38.487 0.120 0.000 1.122 15 N HN 0.451 nan 8.380 nan 0.000 0.561 16 F N 0.640 120.592 119.950 0.003 0.000 2.259 16 F HA 0.107 4.634 4.527 0.000 0.000 0.298 16 F C 2.060 177.847 175.800 -0.021 0.000 1.088 16 F CA 1.577 59.569 58.000 -0.015 0.000 1.358 16 F CB -0.421 38.556 39.000 -0.039 0.000 1.040 16 F HN 0.224 nan 8.300 nan 0.000 0.505 17 D N -0.079 120.299 120.400 -0.038 0.000 2.144 17 D HA -0.159 4.481 4.640 0.000 0.000 0.199 17 D C 2.268 178.494 176.300 -0.122 0.000 0.984 17 D CA 1.250 55.164 54.000 -0.144 0.000 0.834 17 D CB -0.136 40.622 40.800 -0.071 0.000 0.955 17 D HN 0.257 nan 8.370 nan 0.000 0.465 18 A N -0.012 122.778 122.820 -0.049 0.000 1.978 18 A HA -0.133 4.187 4.320 0.000 0.000 0.220 18 A C 2.423 179.970 177.584 -0.062 0.000 1.170 18 A CA 1.946 53.965 52.037 -0.030 0.000 0.636 18 A CB -0.909 18.097 19.000 0.009 0.000 0.810 18 A HN 0.339 nan 8.150 nan 0.000 0.448 19 V N -3.166 116.686 119.914 -0.104 0.000 2.535 19 V HA -0.048 4.072 4.120 0.000 0.000 0.246 19 V C 2.156 178.133 176.094 -0.194 0.000 1.045 19 V CA 2.198 64.433 62.300 -0.109 0.000 1.058 19 V CB -0.425 31.380 31.823 -0.030 0.000 0.689 19 V HN 0.345 nan 8.190 nan 0.000 0.461 20 M N 0.684 120.069 119.600 -0.359 0.000 2.349 20 M HA 0.042 4.522 4.480 0.000 0.000 0.266 20 M C 2.459 178.657 176.300 -0.169 0.000 1.076 20 M CA 1.778 56.891 55.300 -0.312 0.000 1.126 20 M CB -0.429 31.909 32.600 -0.437 0.000 1.392 20 M HN 0.522 nan 8.290 nan 0.000 0.440 21 S N 0.089 115.708 115.700 -0.136 0.000 2.356 21 S HA -0.216 4.254 4.470 0.000 0.000 0.223 21 S C 2.011 176.589 174.600 -0.038 0.000 1.032 21 S CA 1.712 59.879 58.200 -0.055 0.000 1.005 21 S CB -0.177 63.007 63.200 -0.026 0.000 0.867 21 S HN 0.476 nan 8.310 nan 0.000 0.449 22 K N 0.377 120.750 120.400 -0.045 0.000 2.097 22 K HA 0.014 4.334 4.320 0.000 0.000 0.206 22 K C 1.891 178.474 176.600 -0.029 0.000 1.049 22 K CA 1.289 57.558 56.287 -0.029 0.000 0.933 22 K CB -0.245 32.240 32.500 -0.025 0.000 0.717 22 K HN 0.397 nan 8.250 nan 0.000 0.442 23 L N -0.294 120.902 121.223 -0.045 0.000 2.465 23 L HA 0.027 4.367 4.340 0.000 0.000 0.224 23 L C 1.180 178.034 176.870 -0.025 0.000 1.145 23 L CA 0.712 55.530 54.840 -0.036 0.000 0.834 23 L CB -0.183 41.846 42.059 -0.050 0.000 0.944 23 L HN 0.638 nan 8.230 nan 0.000 0.451 24 G N -0.165 108.621 108.800 -0.023 0.000 2.136 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 24 G C 0.251 175.148 174.900 -0.004 0.000 0.989 24 G CA 0.036 45.132 45.100 -0.007 0.000 0.682 24 G HN 0.093 nan 8.290 nan 0.000 0.522 25 V N 1.806 121.704 119.914 -0.028 0.000 2.763 25 V HA 0.410 4.530 4.120 0.000 0.000 0.306 25 V C 1.585 177.675 176.094 -0.007 0.000 1.059 25 V CA 0.352 62.633 62.300 -0.032 0.000 1.138 25 V CB 1.214 32.985 31.823 -0.087 0.000 0.940 25 V HN 1.166 nan 8.190 nan 0.000 0.489 26 S N 5.558 121.265 115.700 0.012 0.000 2.573 26 S HA -0.044 4.426 4.470 0.000 0.000 0.277 26 S C 1.043 175.684 174.600 0.068 0.000 1.346 26 S CA -0.137 58.099 58.200 0.060 0.000 1.034 26 S CB 0.304 63.541 63.200 0.062 0.000 0.879 26 S HN 0.924 nan 8.310 nan 0.000 0.528 27 W N 2.479 123.756 121.300 -0.037 0.000 2.302 27 W HA -0.298 4.361 4.660 -0.001 0.000 0.320 27 W C 2.133 178.623 176.519 -0.048 0.000 1.241 27 W CA 2.104 59.424 57.345 -0.041 0.000 1.264 27 W CB -0.968 28.475 29.460 -0.028 0.000 1.154 27 W HN 0.918 nan 8.180 nan 0.000 0.483 28 A N 0.196 123.015 122.820 -0.001 0.000 1.930 28 A HA -0.168 4.152 4.320 0.000 0.000 0.217 28 A C 1.913 179.366 177.584 -0.218 0.000 1.175 28 A CA 2.316 54.286 52.037 -0.113 0.000 0.627 28 A CB -1.276 17.749 19.000 0.041 0.000 0.815 28 A HN 0.322 nan 8.150 nan 0.000 0.443 29 T N -0.583 113.865 114.554 -0.177 0.000 2.867 29 T HA -0.085 4.265 4.350 0.000 0.000 0.268 29 T C 2.037 176.541 174.700 -0.328 0.000 1.057 29 T CA 1.330 63.267 62.100 -0.271 0.000 1.136 29 T CB -0.189 68.587 68.868 -0.152 0.000 0.874 29 T HN 0.481 nan 8.240 nan 0.000 0.466 30 R N 0.702 121.014 120.500 -0.313 0.000 2.081 30 R HA -0.081 4.259 4.340 0.000 0.000 0.235 30 R C 2.744 178.798 176.300 -0.411 0.000 1.131 30 R CA 1.114 56.999 56.100 -0.358 0.000 0.960 30 R CB -0.127 29.951 30.300 -0.371 0.000 0.856 30 R HN 0.287 nan 8.270 nan 0.000 0.436 31 Q N 0.450 119.931 119.800 -0.533 0.000 2.084 31 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 31 Q C 2.185 178.010 176.000 -0.291 0.000 0.978 31 Q CA 1.402 56.931 55.803 -0.457 0.000 0.844 31 Q CB -0.279 28.165 28.738 -0.490 0.000 0.898 31 Q HN 0.405 nan 8.270 nan 0.000 0.426 32 I N 0.296 120.681 120.570 -0.308 0.000 2.163 32 I HA -0.230 3.941 4.170 0.000 0.000 0.243 32 I C 2.255 178.229 176.117 -0.239 0.000 1.085 32 I CA 1.446 62.566 61.300 -0.300 0.000 1.347 32 I CB -0.664 37.023 38.000 -0.522 0.000 1.044 32 I HN 0.242 nan 8.210 nan 0.000 0.408 33 G N 0.610 109.269 108.800 -0.234 0.000 2.448 33 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 33 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 33 G C 1.336 176.282 174.900 0.077 0.000 1.127 33 G CA 0.620 45.699 45.100 -0.035 0.000 0.766 33 G HN 0.325 nan 8.290 nan 0.000 0.552 34 N N -0.030 118.650 118.700 -0.035 0.000 2.461 34 N HA -0.008 4.732 4.740 0.000 0.000 0.188 34 N C 2.104 177.592 175.510 -0.038 0.000 1.134 34 N CA 1.372 54.418 53.050 -0.007 0.000 0.878 34 N CB 0.376 38.817 38.487 -0.076 0.000 0.972 34 N HN 0.560 nan 8.380 nan 0.000 0.456 35 T N -3.265 111.254 114.554 -0.058 0.000 3.098 35 T HA 0.109 4.459 4.350 0.000 0.000 0.246 35 T C 0.947 175.620 174.700 -0.043 0.000 0.983 35 T CA -0.090 61.978 62.100 -0.054 0.000 1.094 35 T CB -0.628 68.203 68.868 -0.062 0.000 1.035 35 T HN -0.112 nan 8.240 nan 0.000 0.456 36 V N 3.131 123.022 119.914 -0.038 0.000 2.963 36 V HA 0.621 4.741 4.120 0.000 0.000 0.306 36 V C 0.081 176.160 176.094 -0.026 0.000 1.077 36 V CA -0.104 62.189 62.300 -0.012 0.000 1.124 36 V CB 0.459 32.297 31.823 0.026 0.000 0.987 36 V HN 0.642 nan 8.190 nan 0.000 0.487 37 T N 1.963 116.507 114.554 -0.016 0.000 2.977 37 T HA 0.612 4.962 4.350 0.000 0.000 0.346 37 T C -2.492 172.216 174.700 0.013 0.000 1.140 37 T CA -1.480 60.596 62.100 -0.041 0.000 1.040 37 T CB 0.708 69.544 68.868 -0.053 0.000 1.046 37 T HN 0.720 nan 8.240 nan 0.000 0.494 38 P HA 0.409 nan 4.420 nan 0.000 0.274 38 P C -0.260 177.143 177.300 0.170 0.000 1.237 38 P CA -0.338 62.832 63.100 0.117 0.000 0.793 38 P CB 0.580 32.376 31.700 0.160 0.000 0.977 39 T N 0.972 115.618 114.554 0.153 0.000 2.794 39 T HA 0.436 4.786 4.350 0.000 0.000 0.280 39 T C -0.468 174.324 174.700 0.153 0.000 0.987 39 T CA -0.352 61.854 62.100 0.177 0.000 0.993 39 T CB 0.605 69.540 68.868 0.111 0.000 0.939 39 T HN 0.014 nan 8.240 nan 0.000 0.449 40 V N 3.668 123.694 119.914 0.188 0.000 2.487 40 V HA 0.526 4.646 4.120 0.000 0.000 0.298 40 V C 0.070 176.220 176.094 0.092 0.000 1.028 40 V CA -0.727 61.597 62.300 0.041 0.000 0.860 40 V CB 2.057 33.821 31.823 -0.098 0.000 0.991 40 V HN 0.951 nan 8.190 nan 0.000 0.427 41 T N 5.339 119.855 114.554 -0.063 0.000 2.807 41 T HA 0.682 5.032 4.350 0.000 0.000 0.279 41 T C -0.826 173.792 174.700 -0.136 0.000 0.993 41 T CA -0.135 61.979 62.100 0.023 0.000 0.970 41 T CB 0.806 69.682 68.868 0.013 0.000 0.950 41 T HN 0.293 nan 8.240 nan 0.000 0.441 42 F N 2.278 122.352 119.950 0.207 0.000 2.469 42 F HA 0.605 5.132 4.527 0.000 0.000 0.332 42 F C 0.999 176.857 175.800 0.096 0.000 1.103 42 F CA -0.717 57.375 58.000 0.154 0.000 0.979 42 F CB 1.993 41.145 39.000 0.252 0.000 1.137 42 F HN 0.534 nan 8.300 nan 0.000 0.463 43 T N 0.723 115.383 114.554 0.176 0.000 2.907 43 T HA 0.725 5.075 4.350 0.000 0.000 0.292 43 T C -0.981 173.738 174.700 0.032 0.000 1.043 43 T CA -0.864 61.292 62.100 0.093 0.000 1.003 43 T CB 1.946 70.829 68.868 0.024 0.000 1.084 43 T HN 0.510 nan 8.240 nan 0.000 0.483 44 M N 2.596 122.206 119.600 0.016 0.000 2.093 44 M HA 0.436 4.916 4.480 0.000 0.000 0.297 44 M C -1.861 174.412 176.300 -0.044 0.000 0.938 44 M CA -0.382 54.898 55.300 -0.034 0.000 0.920 44 M CB 1.219 33.828 32.600 0.015 0.000 1.517 44 M HN 0.654 nan 8.290 nan 0.000 0.427 45 D N 5.274 125.621 120.400 -0.089 0.000 2.412 45 D HA 0.535 5.175 4.640 0.000 0.000 0.276 45 D C 0.477 176.725 176.300 -0.088 0.000 1.196 45 D CA 0.347 54.302 54.000 -0.075 0.000 0.905 45 D CB 0.944 41.695 40.800 -0.082 0.000 1.081 45 D HN 0.981 nan 8.370 nan 0.000 0.502 46 G N 3.134 111.897 108.800 -0.062 0.000 2.545 46 G HA2 -0.289 3.671 3.960 0.000 0.000 0.240 46 G HA3 -0.289 3.671 3.960 0.000 0.000 0.240 46 G C 0.279 175.141 174.900 -0.062 0.000 1.172 46 G CA -0.236 44.832 45.100 -0.055 0.000 0.949 46 G HN 0.371 nan 8.290 nan 0.000 0.574 47 D N 2.035 122.391 120.400 -0.074 0.000 2.363 47 D HA 0.228 4.868 4.640 0.000 0.000 0.226 47 D C 0.784 176.969 176.300 -0.191 0.000 1.020 47 D CA 0.874 54.825 54.000 -0.082 0.000 0.892 47 D CB 0.182 40.948 40.800 -0.057 0.000 0.900 47 D HN 0.352 nan 8.370 nan 0.000 0.531 48 K N 0.594 120.851 120.400 -0.238 0.000 2.324 48 K HA 0.428 4.749 4.320 0.000 0.000 0.253 48 K C -0.777 175.542 176.600 -0.468 0.000 0.932 48 K CA -0.653 55.403 56.287 -0.384 0.000 0.799 48 K CB 2.809 35.130 32.500 -0.298 0.000 1.154 48 K HN 0.025 nan 8.250 nan 0.000 0.425 49 M N 1.399 120.515 119.600 -0.806 0.000 2.404 49 M HA 0.303 4.783 4.480 0.000 0.000 0.338 49 M C -1.008 174.768 176.300 -0.874 0.000 1.150 49 M CA -0.065 54.775 55.300 -0.766 0.000 1.016 49 M CB 1.740 33.812 32.600 -0.879 0.000 1.672 49 M HN 0.438 nan 8.290 nan 0.000 0.448 50 T N 5.508 119.805 114.554 -0.429 0.000 2.812 50 T HA 0.468 4.818 4.350 0.000 0.000 0.282 50 T C -0.984 173.618 174.700 -0.162 0.000 0.990 50 T CA -0.594 61.328 62.100 -0.297 0.000 0.960 50 T CB 1.221 69.969 68.868 -0.201 0.000 0.948 50 T HN 0.777 nan 8.240 nan 0.000 0.438 51 M N 4.818 124.338 119.600 -0.134 0.000 2.114 51 M HA 0.587 5.067 4.480 0.000 0.000 0.332 51 M C -1.590 174.589 176.300 -0.202 0.000 1.014 51 M CA -1.090 54.032 55.300 -0.297 0.000 0.956 51 M CB 0.747 33.208 32.600 -0.232 0.000 1.551 51 M HN 0.480 nan 8.290 nan 0.000 0.427 52 L N 5.473 126.567 121.223 -0.215 0.000 2.282 52 L HA 0.597 4.937 4.340 0.000 0.000 0.288 52 L C -0.997 175.811 176.870 -0.103 0.000 1.033 52 L CA 0.393 55.164 54.840 -0.115 0.000 0.807 52 L CB 1.882 43.895 42.059 -0.077 0.000 1.209 52 L HN 0.661 nan 8.230 nan 0.000 0.423 53 T N 4.551 119.076 114.554 -0.048 0.000 2.771 53 T HA 0.511 4.861 4.350 0.000 0.000 0.281 53 T C -0.711 174.003 174.700 0.024 0.000 0.982 53 T CA -0.437 61.663 62.100 -0.001 0.000 0.978 53 T CB 0.822 69.706 68.868 0.026 0.000 0.930 53 T HN 0.618 nan 8.240 nan 0.000 0.447 54 E N 1.829 122.054 120.200 0.043 0.000 2.210 54 E HA 0.659 5.009 4.350 0.000 0.000 0.266 54 E C -0.598 176.042 176.600 0.067 0.000 0.883 54 E CA -0.778 55.648 56.400 0.042 0.000 0.761 54 E CB 1.824 31.542 29.700 0.030 0.000 1.156 54 E HN 0.701 nan 8.360 nan 0.000 0.412 55 S N -0.245 115.497 115.700 0.069 0.000 2.643 55 S HA 0.216 4.686 4.470 0.000 0.000 0.270 55 S C 0.819 175.471 174.600 0.087 0.000 1.166 55 S CA -0.317 57.938 58.200 0.092 0.000 0.815 55 S CB 1.035 64.319 63.200 0.141 0.000 1.139 55 S HN 0.514 nan 8.310 nan 0.000 0.472 56 T N -0.928 113.685 114.554 0.098 0.000 2.929 56 T HA -0.041 4.310 4.350 0.000 0.000 0.271 56 T C 1.333 176.119 174.700 0.144 0.000 1.085 56 T CA 1.324 63.481 62.100 0.094 0.000 1.125 56 T CB -0.789 68.129 68.868 0.083 0.000 0.874 56 T HN 0.595 nan 8.240 nan 0.000 0.494 57 F N 1.609 121.567 119.950 0.014 0.000 2.094 57 F HA 0.365 4.893 4.527 0.002 0.000 0.291 57 F C 0.892 176.701 175.800 0.016 0.000 1.109 57 F CA 0.186 58.195 58.000 0.014 0.000 1.221 57 F CB 0.378 39.389 39.000 0.017 0.000 1.014 57 F HN 0.035 nan 8.300 nan 0.000 0.473 58 K N 0.300 120.608 120.400 -0.153 0.000 2.546 58 K HA 0.240 4.560 4.320 0.000 0.000 0.264 58 K C -1.909 174.649 176.600 -0.069 0.000 0.937 58 K CA -0.802 55.323 56.287 -0.269 0.000 0.833 58 K CB 1.261 33.490 32.500 -0.452 0.000 1.378 58 K HN -0.037 nan 8.250 nan 0.000 0.432 59 N N 3.143 121.801 118.700 -0.068 0.000 2.392 59 N HA 0.481 5.222 4.740 0.000 0.000 0.283 59 N C -1.528 173.963 175.510 -0.032 0.000 1.003 59 N CA -0.526 52.507 53.050 -0.029 0.000 0.892 59 N CB 1.548 40.021 38.487 -0.023 0.000 1.193 59 N HN 0.360 nan 8.380 nan 0.000 0.487 60 L N 0.628 121.843 121.223 -0.014 0.000 2.455 60 L HA 0.518 4.858 4.340 0.000 0.000 0.264 60 L C -0.738 176.128 176.870 -0.008 0.000 0.968 60 L CA -0.333 54.502 54.840 -0.007 0.000 0.827 60 L CB 2.137 44.204 42.059 0.014 0.000 1.317 60 L HN 0.503 nan 8.230 nan 0.000 0.407 61 S N 2.730 118.426 115.700 -0.006 0.000 2.548 61 S HA 0.884 5.354 4.470 0.000 0.000 0.286 61 S C -0.991 173.612 174.600 0.005 0.000 1.098 61 S CA -0.411 57.778 58.200 -0.018 0.000 0.930 61 S CB 1.063 64.241 63.200 -0.036 0.000 1.070 61 S HN 0.974 nan 8.310 nan 0.000 0.480 62 C N 1.890 121.197 119.300 0.012 0.000 2.797 62 C HA 0.941 5.401 4.460 0.000 0.000 0.306 62 C C -0.407 174.552 174.990 -0.051 0.000 1.207 62 C CA -0.445 58.590 59.018 0.029 0.000 1.507 62 C CB 0.627 28.465 27.740 0.163 0.000 2.028 62 C HN 0.755 nan 8.230 nan 0.000 0.475 63 T N 3.007 117.451 114.554 -0.184 0.000 2.861 63 T HA 0.842 5.193 4.350 0.000 0.000 0.287 63 T C -0.916 173.510 174.700 -0.456 0.000 1.003 63 T CA -0.130 61.758 62.100 -0.353 0.000 0.977 63 T CB 1.079 69.784 68.868 -0.272 0.000 0.996 63 T HN 0.997 nan 8.240 nan 0.000 0.448 64 F N -0.322 119.326 119.950 -0.503 0.000 2.654 64 F HA 0.737 5.265 4.527 0.001 0.000 0.308 64 F C -0.862 174.675 175.800 -0.439 0.000 1.108 64 F CA -1.470 56.188 58.000 -0.570 0.000 0.957 64 F CB 1.504 40.093 39.000 -0.685 0.000 1.309 64 F HN 0.357 nan 8.300 nan 0.000 0.446 65 K N 1.719 122.048 120.400 -0.118 0.000 2.130 65 K HA 0.535 4.856 4.320 0.000 0.000 0.268 65 K C -1.214 175.405 176.600 0.031 0.000 0.983 65 K CA -0.650 55.554 56.287 -0.139 0.000 0.893 65 K CB 0.693 33.167 32.500 -0.043 0.000 1.066 65 K HN 0.552 nan 8.250 nan 0.000 0.450 66 F N 2.093 122.153 119.950 0.184 0.000 2.578 66 F HA 0.165 4.692 4.527 0.000 0.000 0.376 66 F C 1.701 177.564 175.800 0.105 0.000 1.085 66 F CA 1.214 59.310 58.000 0.161 0.000 1.260 66 F CB 0.596 39.656 39.000 0.100 0.000 1.095 66 F HN 0.908 nan 8.300 nan 0.000 0.573 67 G N 1.914 110.879 108.800 0.276 0.000 2.199 67 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 67 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 67 G C 0.179 175.160 174.900 0.134 0.000 0.982 67 G CA 0.097 45.295 45.100 0.162 0.000 0.632 67 G HN 0.690 nan 8.290 nan 0.000 0.529 68 E N 1.030 121.331 120.200 0.169 0.000 2.081 68 E HA 0.475 4.825 4.350 0.000 0.000 0.276 68 E C 0.334 177.067 176.600 0.221 0.000 0.950 68 E CA -0.591 55.904 56.400 0.158 0.000 0.776 68 E CB 0.388 30.169 29.700 0.137 0.000 1.094 68 E HN 0.420 nan 8.360 nan 0.000 0.402 69 E N 4.209 124.491 120.200 0.136 0.000 2.442 69 E HA 0.097 4.448 4.350 0.000 0.000 0.262 69 E C -0.960 175.758 176.600 0.196 0.000 1.004 69 E CA 0.129 56.578 56.400 0.083 0.000 0.928 69 E CB 0.380 30.087 29.700 0.013 0.000 0.937 69 E HN 0.408 nan 8.360 nan 0.000 0.446 70 F N 0.905 120.859 119.950 0.007 0.000 2.668 70 F HA 0.461 4.988 4.527 0.001 0.000 0.309 70 F C -1.287 174.517 175.800 0.007 0.000 1.117 70 F CA -1.384 56.624 58.000 0.014 0.000 0.951 70 F CB 1.059 40.079 39.000 0.033 0.000 1.323 70 F HN 0.136 nan 8.300 nan 0.000 0.451 71 D N 1.661 122.174 120.400 0.189 0.000 2.210 71 D HA 0.348 4.988 4.640 0.000 0.000 0.249 71 D C -1.009 175.397 176.300 0.177 0.000 1.078 71 D CA 0.087 54.131 54.000 0.074 0.000 0.875 71 D CB 1.871 42.714 40.800 0.071 0.000 1.175 71 D HN 0.729 nan 8.370 nan 0.000 0.440 72 E N 1.163 121.397 120.200 0.055 0.000 2.331 72 E HA 0.252 4.603 4.350 0.000 0.000 0.275 72 E C -1.321 175.310 176.600 0.051 0.000 0.895 72 E CA -0.750 55.715 56.400 0.107 0.000 0.753 72 E CB 2.218 31.957 29.700 0.064 0.000 1.216 72 E HN 0.124 nan 8.360 nan 0.000 0.434 73 K N 2.574 123.014 120.400 0.066 0.000 2.235 73 K HA 0.283 4.604 4.320 0.000 0.000 0.266 73 K C -0.261 176.373 176.600 0.057 0.000 0.980 73 K CA -0.378 55.937 56.287 0.047 0.000 0.849 73 K CB 1.260 33.783 32.500 0.038 0.000 1.098 73 K HN 0.676 nan 8.250 nan 0.000 0.445 74 T N 0.053 114.639 114.554 0.054 0.000 2.788 74 T HA 0.019 4.369 4.350 0.000 0.000 0.287 74 T C 1.471 176.226 174.700 0.092 0.000 1.007 74 T CA -0.106 62.037 62.100 0.072 0.000 1.005 74 T CB 1.148 70.056 68.868 0.066 0.000 1.012 74 T HN 0.587 nan 8.240 nan 0.000 0.530 75 S N 0.443 116.221 115.700 0.129 0.000 2.400 75 S HA -0.172 4.298 4.470 0.000 0.000 0.232 75 S C 1.459 176.218 174.600 0.265 0.000 1.025 75 S CA 1.160 59.474 58.200 0.190 0.000 0.993 75 S CB -0.672 62.691 63.200 0.271 0.000 0.808 75 S HN 0.926 nan 8.310 nan 0.000 0.478 76 D N 0.378 120.898 120.400 0.200 0.000 2.340 76 D HA 0.194 4.834 4.640 0.000 0.000 0.220 76 D C 1.356 177.730 176.300 0.123 0.000 1.039 76 D CA 0.742 54.850 54.000 0.179 0.000 0.866 76 D CB -0.249 40.606 40.800 0.091 0.000 0.913 76 D HN 0.646 nan 8.370 nan 0.000 0.523 77 G N 0.832 109.688 108.800 0.093 0.000 2.168 77 G HA2 -0.236 3.724 3.960 0.000 0.000 0.197 77 G HA3 -0.236 3.724 3.960 0.000 0.000 0.197 77 G C 0.068 174.993 174.900 0.042 0.000 0.997 77 G CA -0.497 44.639 45.100 0.061 0.000 0.658 77 G HN 0.337 nan 8.290 nan 0.000 0.513 78 R N 1.018 121.541 120.500 0.039 0.000 2.308 78 R HA 0.417 4.757 4.340 0.000 0.000 0.305 78 R C -0.113 176.197 176.300 0.017 0.000 1.053 78 R CA -0.538 55.575 56.100 0.023 0.000 0.957 78 R CB 0.461 30.770 30.300 0.017 0.000 1.022 78 R HN 0.168 nan 8.270 nan 0.000 0.461 79 N N 2.459 121.165 118.700 0.009 0.000 2.458 79 N HA 0.177 4.917 4.740 0.000 0.000 0.270 79 N C -0.550 174.951 175.510 -0.015 0.000 1.102 79 N CA -0.092 52.960 53.050 0.002 0.000 0.967 79 N CB 1.609 40.099 38.487 0.004 0.000 1.078 79 N HN 0.316 nan 8.380 nan 0.000 0.471 80 V N -0.488 119.407 119.914 -0.033 0.000 3.078 80 V HA 0.574 4.694 4.120 0.000 0.000 0.311 80 V C -0.548 175.477 176.094 -0.114 0.000 1.138 80 V CA -1.138 61.122 62.300 -0.066 0.000 1.007 80 V CB 2.214 33.996 31.823 -0.069 0.000 1.045 80 V HN 0.367 nan 8.190 nan 0.000 0.432 81 K N 2.239 122.557 120.400 -0.136 0.000 2.234 81 K HA 0.723 5.043 4.320 0.000 0.000 0.277 81 K C -0.496 175.926 176.600 -0.297 0.000 1.038 81 K CA -0.218 55.951 56.287 -0.197 0.000 0.888 81 K CB 1.603 34.028 32.500 -0.125 0.000 1.091 81 K HN 0.812 nan 8.250 nan 0.000 0.467 82 S N 1.314 116.674 115.700 -0.567 0.000 2.566 82 S HA 0.556 5.027 4.470 0.000 0.000 0.298 82 S C -1.189 173.012 174.600 -0.665 0.000 1.083 82 S CA -0.899 56.895 58.200 -0.677 0.000 0.978 82 S CB 2.217 64.867 63.200 -0.917 0.000 1.073 82 S HN 0.378 nan 8.310 nan 0.000 0.491 83 V N 2.089 121.809 119.914 -0.323 0.000 2.888 83 V HA 0.682 4.803 4.120 0.000 0.000 0.309 83 V C -1.538 174.528 176.094 -0.047 0.000 1.114 83 V CA -0.516 61.731 62.300 -0.088 0.000 0.940 83 V CB 2.060 33.871 31.823 -0.019 0.000 1.021 83 V HN 0.700 nan 8.190 nan 0.000 0.426 84 V N 5.870 125.800 119.914 0.027 0.000 2.417 84 V HA 0.637 4.757 4.120 0.000 0.000 0.291 84 V C -0.324 175.885 176.094 0.192 0.000 1.024 84 V CA -0.590 61.703 62.300 -0.012 0.000 0.861 84 V CB 1.674 33.286 31.823 -0.353 0.000 0.985 84 V HN 0.884 nan 8.190 nan 0.000 0.436 85 E N 2.983 123.239 120.200 0.093 0.000 2.183 85 E HA 0.344 4.694 4.350 0.000 0.000 0.271 85 E C -0.690 175.832 176.600 -0.130 0.000 0.919 85 E CA -0.885 55.541 56.400 0.042 0.000 0.781 85 E CB 2.691 32.393 29.700 0.004 0.000 1.140 85 E HN 0.514 nan 8.360 nan 0.000 0.402 86 K N 2.433 122.626 120.400 -0.345 0.000 2.310 86 K HA 0.126 4.446 4.320 0.000 0.000 0.290 86 K C 0.244 176.695 176.600 -0.248 0.000 1.077 86 K CA 0.106 56.074 56.287 -0.531 0.000 0.922 86 K CB 0.183 32.179 32.500 -0.840 0.000 1.057 86 K HN 0.348 nan 8.250 nan 0.000 0.479 87 N N 1.093 119.688 118.700 -0.176 0.000 2.333 87 N HA -0.082 4.658 4.740 0.000 0.000 0.178 87 N C -0.293 175.166 175.510 -0.085 0.000 1.018 87 N CA 0.609 53.600 53.050 -0.097 0.000 0.882 87 N CB 0.369 38.821 38.487 -0.059 0.000 0.984 87 N HN 0.630 nan 8.380 nan 0.000 0.434 88 S N -1.629 114.011 115.700 -0.099 0.000 2.656 88 S HA 0.175 4.645 4.470 0.000 0.000 0.265 88 S C -0.523 174.042 174.600 -0.059 0.000 1.132 88 S CA -0.808 57.355 58.200 -0.062 0.000 0.819 88 S CB 0.616 63.799 63.200 -0.028 0.000 1.119 88 S HN -0.131 nan 8.310 nan 0.000 0.476 89 E N 1.047 121.235 120.200 -0.021 0.000 2.472 89 E HA 0.008 4.359 4.350 0.000 0.000 0.200 89 E C 1.299 177.962 176.600 0.105 0.000 1.046 89 E CA 1.305 57.715 56.400 0.016 0.000 0.871 89 E CB -0.036 29.678 29.700 0.023 0.000 0.806 89 E HN 0.704 nan 8.360 nan 0.000 0.533 90 S N -0.915 114.847 115.700 0.103 0.000 2.780 90 S HA 0.252 4.722 4.470 0.000 0.000 0.248 90 S C 0.332 175.044 174.600 0.187 0.000 1.036 90 S CA -0.545 57.730 58.200 0.126 0.000 1.061 90 S CB 0.706 63.905 63.200 -0.002 0.000 1.037 90 S HN -0.033 nan 8.310 nan 0.000 0.584 91 K N 1.190 121.698 120.400 0.180 0.000 2.535 91 K HA 0.594 4.915 4.320 0.000 0.000 0.251 91 K C -1.923 174.683 176.600 0.010 0.000 0.942 91 K CA -0.863 55.501 56.287 0.127 0.000 0.798 91 K CB 1.436 33.954 32.500 0.031 0.000 1.267 91 K HN 0.274 nan 8.250 nan 0.000 0.434 92 L N -0.234 120.990 121.223 0.002 0.000 2.371 92 L HA 0.718 5.058 4.340 0.000 0.000 0.262 92 L C -0.864 175.988 176.870 -0.030 0.000 1.006 92 L CA -0.544 54.240 54.840 -0.094 0.000 0.818 92 L CB 2.012 43.968 42.059 -0.171 0.000 1.354 92 L HN 0.408 nan 8.230 nan 0.000 0.415 93 T N 1.192 115.725 114.554 -0.035 0.000 2.840 93 T HA 0.481 4.832 4.350 0.000 0.000 0.287 93 T C -0.950 173.733 174.700 -0.027 0.000 0.991 93 T CA -0.341 61.747 62.100 -0.019 0.000 0.964 93 T CB 1.367 70.223 68.868 -0.020 0.000 0.954 93 T HN 0.741 nan 8.240 nan 0.000 0.438 94 Q N 2.329 122.110 119.800 -0.032 0.000 2.307 94 Q HA 0.505 4.845 4.340 0.000 0.000 0.262 94 Q C -1.074 174.894 176.000 -0.054 0.000 0.961 94 Q CA -0.511 55.255 55.803 -0.063 0.000 0.882 94 Q CB 0.987 29.683 28.738 -0.070 0.000 1.264 94 Q HN 0.538 nan 8.270 nan 0.000 0.446 95 T N 4.463 118.970 114.554 -0.077 0.000 2.779 95 T HA 0.339 4.689 4.350 0.000 0.000 0.280 95 T C -0.927 173.705 174.700 -0.113 0.000 0.987 95 T CA -0.489 61.567 62.100 -0.072 0.000 0.966 95 T CB 1.184 70.017 68.868 -0.059 0.000 0.933 95 T HN 0.548 nan 8.240 nan 0.000 0.442 96 Q N 2.164 121.911 119.800 -0.087 0.000 2.341 96 Q HA 0.530 4.870 4.340 0.000 0.000 0.268 96 Q C -1.106 174.849 176.000 -0.075 0.000 1.013 96 Q CA -0.735 55.006 55.803 -0.103 0.000 0.798 96 Q CB 2.223 30.920 28.738 -0.069 0.000 1.253 96 Q HN 0.389 nan 8.270 nan 0.000 0.457 97 V N 3.330 123.191 119.914 -0.088 0.000 2.313 97 V HA 0.148 4.268 4.120 0.000 0.000 0.278 97 V C -0.243 175.820 176.094 -0.052 0.000 1.017 97 V CA -0.711 61.553 62.300 -0.061 0.000 0.823 97 V CB 0.937 32.724 31.823 -0.060 0.000 1.010 97 V HN 0.780 nan 8.190 nan 0.000 0.443 98 D N 5.236 125.615 120.400 -0.036 0.000 2.432 98 D HA 0.448 5.089 4.640 0.000 0.000 0.258 98 D C -1.956 174.332 176.300 -0.020 0.000 1.146 98 D CA -1.946 52.039 54.000 -0.025 0.000 1.015 98 D CB 1.230 42.020 40.800 -0.017 0.000 1.107 98 D HN 0.194 nan 8.370 nan 0.000 0.529 99 P HA -0.027 nan 4.420 nan 0.000 0.221 99 P C 0.750 178.044 177.300 -0.010 0.000 1.150 99 P CA 1.153 64.246 63.100 -0.012 0.000 0.800 99 P CB 0.202 31.897 31.700 -0.008 0.000 0.787 100 K N -1.779 118.616 120.400 -0.009 0.000 2.166 100 K HA 0.097 4.417 4.320 0.000 0.000 0.201 100 K C 0.542 177.137 176.600 -0.009 0.000 1.052 100 K CA 0.734 57.017 56.287 -0.007 0.000 0.969 100 K CB 0.082 32.578 32.500 -0.005 0.000 0.761 100 K HN 0.154 nan 8.250 nan 0.000 0.459 101 N N -0.504 118.190 118.700 -0.011 0.000 2.708 101 N HA 0.212 4.953 4.740 0.000 0.000 0.257 101 N C -1.454 174.047 175.510 -0.015 0.000 1.373 101 N CA -0.362 52.681 53.050 -0.011 0.000 0.843 101 N CB 2.499 40.980 38.487 -0.010 0.000 1.503 101 N HN -0.252 nan 8.380 nan 0.000 0.504 102 T N 0.602 115.148 114.554 -0.014 0.000 2.824 102 T HA 0.519 4.869 4.350 0.000 0.000 0.282 102 T C -0.636 174.057 174.700 -0.010 0.000 0.993 102 T CA -0.239 61.851 62.100 -0.018 0.000 0.967 102 T CB 1.165 70.022 68.868 -0.019 0.000 0.960 102 T HN 0.269 nan 8.240 nan 0.000 0.441 103 T N 2.878 117.425 114.554 -0.011 0.000 2.779 103 T HA 0.529 4.879 4.350 0.000 0.000 0.280 103 T C -0.225 174.475 174.700 -0.000 0.000 0.987 103 T CA -0.538 61.564 62.100 0.004 0.000 0.966 103 T CB 1.070 69.947 68.868 0.015 0.000 0.933 103 T HN 0.316 nan 8.240 nan 0.000 0.442 104 V N 5.125 125.045 119.914 0.010 0.000 2.370 104 V HA 0.496 4.616 4.120 0.000 0.000 0.283 104 V C -0.239 175.869 176.094 0.022 0.000 1.023 104 V CA -0.760 61.544 62.300 0.006 0.000 0.857 104 V CB 1.095 32.920 31.823 0.004 0.000 0.985 104 V HN 0.796 nan 8.190 nan 0.000 0.443 105 I N 5.506 126.086 120.570 0.018 0.000 2.390 105 I HA 0.417 4.587 4.170 0.000 0.000 0.283 105 I C -0.439 175.693 176.117 0.025 0.000 1.016 105 I CA -0.615 60.705 61.300 0.034 0.000 1.151 105 I CB 1.777 39.803 38.000 0.043 0.000 1.293 105 I HN 0.273 nan 8.210 nan 0.000 0.458 106 V N 6.792 126.723 119.914 0.028 0.000 2.439 106 V HA 0.482 4.602 4.120 0.000 0.000 0.282 106 V C 0.205 176.319 176.094 0.032 0.000 1.039 106 V CA -0.596 61.718 62.300 0.024 0.000 0.913 106 V CB 1.399 33.233 31.823 0.017 0.000 0.983 106 V HN 0.650 nan 8.190 nan 0.000 0.460 107 R N 4.009 124.539 120.500 0.050 0.000 2.439 107 R HA 0.557 4.898 4.340 0.000 0.000 0.310 107 R C -0.790 175.558 176.300 0.080 0.000 0.955 107 R CA -0.569 55.566 56.100 0.058 0.000 0.853 107 R CB 2.136 32.521 30.300 0.142 0.000 1.171 107 R HN 0.931 nan 8.270 nan 0.000 0.449 108 E N 1.764 121.923 120.200 -0.068 0.000 2.256 108 E HA 0.386 4.736 4.350 0.000 0.000 0.268 108 E C -1.022 175.389 176.600 -0.314 0.000 0.877 108 E CA -0.980 55.350 56.400 -0.117 0.000 0.757 108 E CB 2.185 31.852 29.700 -0.056 0.000 1.183 108 E HN 0.077 nan 8.360 nan 0.000 0.418 109 V N 2.396 122.035 119.914 -0.459 0.000 2.394 109 V HA 0.278 4.398 4.120 0.000 0.000 0.282 109 V C -0.734 175.234 176.094 -0.209 0.000 1.031 109 V CA -0.407 61.598 62.300 -0.493 0.000 0.881 109 V CB 1.423 32.796 31.823 -0.749 0.000 0.982 109 V HN 0.774 nan 8.190 nan 0.000 0.451 110 D N 3.693 124.029 120.400 -0.106 0.000 2.358 110 D HA 0.542 5.182 4.640 0.000 0.000 0.253 110 D C 0.594 176.906 176.300 0.021 0.000 1.288 110 D CA 0.857 54.837 54.000 -0.033 0.000 0.950 110 D CB 1.110 41.896 40.800 -0.024 0.000 1.197 110 D HN 0.775 nan 8.370 nan 0.000 0.550 111 G N 4.336 113.155 108.800 0.032 0.000 2.574 111 G HA2 -0.327 3.634 3.960 0.000 0.000 0.301 111 G HA3 -0.327 3.634 3.960 0.000 0.000 0.301 111 G C 0.563 175.531 174.900 0.113 0.000 1.166 111 G CA 0.429 45.562 45.100 0.054 0.000 0.971 111 G HN 0.520 nan 8.290 nan 0.000 0.542 112 D N 1.705 122.168 120.400 0.104 0.000 2.342 112 D HA 0.297 4.937 4.640 0.000 0.000 0.221 112 D C 0.605 177.073 176.300 0.280 0.000 1.101 112 D CA 0.926 55.006 54.000 0.133 0.000 0.837 112 D CB 0.288 41.113 40.800 0.041 0.000 0.938 112 D HN 0.324 nan 8.370 nan 0.000 0.508 113 T N 1.091 115.802 114.554 0.262 0.000 2.797 113 T HA 0.399 4.749 4.350 0.000 0.000 0.279 113 T C -0.059 174.681 174.700 0.067 0.000 0.991 113 T CA -0.557 61.683 62.100 0.232 0.000 0.979 113 T CB 2.147 71.077 68.868 0.104 0.000 0.943 113 T HN -0.063 nan 8.240 nan 0.000 0.444 114 M N 3.869 123.413 119.600 -0.092 0.000 2.101 114 M HA 0.445 4.925 4.480 0.000 0.000 0.340 114 M C -0.464 175.767 176.300 -0.116 0.000 1.057 114 M CA -0.714 54.316 55.300 -0.451 0.000 0.984 114 M CB 0.673 32.594 32.600 -1.131 0.000 1.560 114 M HN 0.402 nan 8.290 nan 0.000 0.435 115 K N 3.756 124.096 120.400 -0.101 0.000 2.211 115 K HA 0.369 4.689 4.320 0.000 0.000 0.275 115 K C -1.287 175.312 176.600 -0.001 0.000 1.024 115 K CA -0.257 56.028 56.287 -0.004 0.000 0.887 115 K CB 1.116 33.612 32.500 -0.006 0.000 1.084 115 K HN 0.659 nan 8.250 nan 0.000 0.463 116 T N 3.376 117.969 114.554 0.066 0.000 2.788 116 T HA 0.200 4.550 4.350 0.000 0.000 0.296 116 T C -0.811 173.923 174.700 0.057 0.000 1.009 116 T CA -0.471 61.666 62.100 0.062 0.000 0.949 116 T CB 1.299 70.242 68.868 0.126 0.000 0.946 116 T HN 0.499 nan 8.240 nan 0.000 0.453 117 T N 3.393 117.975 114.554 0.046 0.000 2.767 117 T HA 0.508 4.858 4.350 0.000 0.000 0.284 117 T C -0.090 174.648 174.700 0.063 0.000 0.973 117 T CA -0.496 61.635 62.100 0.052 0.000 0.996 117 T CB 0.903 69.795 68.868 0.040 0.000 0.927 117 T HN 0.303 nan 8.240 nan 0.000 0.456 118 V N 4.426 124.391 119.914 0.086 0.000 2.409 118 V HA 0.629 4.749 4.120 0.000 0.000 0.291 118 V C 0.254 176.402 176.094 0.090 0.000 1.020 118 V CA -0.911 61.452 62.300 0.105 0.000 0.848 118 V CB 1.568 33.498 31.823 0.178 0.000 0.990 118 V HN 1.083 nan 8.190 nan 0.000 0.430 119 T N 1.550 116.142 114.554 0.062 0.000 2.848 119 T HA 0.775 5.126 4.350 0.000 0.000 0.285 119 T C -0.903 173.817 174.700 0.032 0.000 0.995 119 T CA -0.754 61.373 62.100 0.045 0.000 0.970 119 T CB 1.765 70.652 68.868 0.032 0.000 0.976 119 T HN 0.273 nan 8.240 nan 0.000 0.441 120 V N 3.455 123.384 119.914 0.025 0.000 2.398 120 V HA 0.693 4.813 4.120 0.000 0.000 0.282 120 V C 1.237 177.337 176.094 0.009 0.000 1.014 120 V CA 0.282 62.590 62.300 0.012 0.000 0.838 120 V CB 0.216 32.042 31.823 0.006 0.000 1.018 120 V HN 1.527 nan 8.190 nan 0.000 0.432 121 G N 4.974 113.777 108.800 0.006 0.000 2.574 121 G HA2 -0.303 3.658 3.960 0.000 0.000 0.301 121 G HA3 -0.303 3.658 3.960 0.000 0.000 0.301 121 G C 0.422 175.327 174.900 0.008 0.000 1.166 121 G CA 0.827 45.930 45.100 0.005 0.000 0.971 121 G HN 0.596 nan 8.290 nan 0.000 0.542 122 D N 0.488 120.893 120.400 0.008 0.000 2.349 122 D HA 0.356 4.996 4.640 0.000 0.000 0.214 122 D C 0.880 177.189 176.300 0.015 0.000 1.063 122 D CA 0.439 54.446 54.000 0.010 0.000 0.847 122 D CB 0.579 41.384 40.800 0.008 0.000 0.933 122 D HN 0.370 nan 8.370 nan 0.000 0.513 123 V N 0.662 120.586 119.914 0.017 0.000 2.481 123 V HA 0.434 4.555 4.120 0.000 0.000 0.286 123 V C 0.451 176.566 176.094 0.036 0.000 1.042 123 V CA -0.233 62.081 62.300 0.023 0.000 0.928 123 V CB 1.912 33.745 31.823 0.016 0.000 0.986 123 V HN -0.107 nan 8.190 nan 0.000 0.462 124 T N 3.616 118.198 114.554 0.047 0.000 2.881 124 T HA 0.742 5.093 4.350 0.000 0.000 0.290 124 T C -0.323 174.430 174.700 0.089 0.000 1.000 124 T CA -0.312 61.826 62.100 0.063 0.000 0.978 124 T CB 1.746 70.644 68.868 0.050 0.000 0.997 124 T HN 0.965 nan 8.240 nan 0.000 0.443 125 A N 3.176 126.069 122.820 0.121 0.000 2.355 125 A HA 0.925 5.245 4.320 0.000 0.000 0.324 125 A C -0.856 176.796 177.584 0.114 0.000 1.117 125 A CA -0.752 51.378 52.037 0.156 0.000 0.785 125 A CB 0.762 19.930 19.000 0.281 0.000 1.254 125 A HN 0.839 nan 8.150 nan 0.000 0.453 126 I N 1.224 121.853 120.570 0.098 0.000 2.436 126 I HA 0.459 4.629 4.170 0.000 0.000 0.289 126 I C -0.273 175.834 176.117 -0.017 0.000 1.010 126 I CA -0.410 60.928 61.300 0.063 0.000 1.098 126 I CB 2.106 40.164 38.000 0.096 0.000 1.266 126 I HN 0.677 nan 8.210 nan 0.000 0.434 127 R N 4.377 124.850 120.500 -0.045 0.000 2.476 127 R HA 0.421 4.762 4.340 0.000 0.000 0.305 127 R C -1.018 175.259 176.300 -0.038 0.000 0.965 127 R CA -0.827 55.187 56.100 -0.143 0.000 0.867 127 R CB 1.507 31.676 30.300 -0.218 0.000 1.176 127 R HN 0.451 nan 8.270 nan 0.000 0.447 128 N N 2.180 120.812 118.700 -0.113 0.000 2.438 128 N HA 0.255 4.995 4.740 0.000 0.000 0.282 128 N C -1.232 174.230 175.510 -0.079 0.000 1.037 128 N CA -0.102 52.944 53.050 -0.006 0.000 0.942 128 N CB 1.012 39.499 38.487 0.000 0.000 1.136 128 N HN 0.366 nan 8.380 nan 0.000 0.481 129 Y N 0.229 120.548 120.300 0.032 0.000 2.429 129 Y HA 0.324 4.875 4.550 0.001 0.000 0.342 129 Y C 0.663 176.731 175.900 0.281 0.000 1.004 129 Y CA -0.794 57.391 58.100 0.143 0.000 1.075 129 Y CB 1.649 40.212 38.460 0.173 0.000 1.214 129 Y HN 0.268 nan 8.280 nan 0.000 0.455 130 K N 3.386 124.026 120.400 0.400 0.000 2.138 130 K HA 0.426 4.747 4.320 0.000 0.000 0.263 130 K C -0.324 176.436 176.600 0.267 0.000 0.965 130 K CA -0.852 55.621 56.287 0.310 0.000 0.868 130 K CB 1.060 33.637 32.500 0.129 0.000 1.083 130 K HN 0.795 nan 8.250 nan 0.000 0.443 131 R N 4.802 125.275 120.500 -0.046 0.000 2.442 131 R HA 0.140 4.480 4.340 0.000 0.000 0.291 131 R C -0.554 175.541 176.300 -0.342 0.000 1.069 131 R CA -0.259 55.413 56.100 -0.714 0.000 1.022 131 R CB 0.334 30.080 30.300 -0.923 0.000 0.976 131 R HN 0.598 nan 8.270 nan 0.000 0.443 132 L N 3.465 124.486 121.223 -0.336 0.000 2.399 132 L HA 0.247 4.587 4.340 0.000 0.000 0.266 132 L C 0.573 177.340 176.870 -0.171 0.000 1.114 132 L CA -0.103 54.632 54.840 -0.175 0.000 0.804 132 L CB 1.403 43.399 42.059 -0.105 0.000 1.146 132 L HN 0.965 nan 8.230 nan 0.000 0.451 133 S N 0.000 115.637 115.700 -0.105 0.000 2.498 133 S HA 0.000 4.470 4.470 0.000 0.000 0.327 133 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 133 S CB 0.000 63.157 63.200 -0.072 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517