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 1vyg_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 3.961 3.960 0.002 0.000 0.244 -1 G C 0.000 174.941 174.900 0.069 0.000 0.946 -1 G CA 0.000 45.131 45.100 0.051 0.000 0.502 0 S N 1.039 116.777 115.700 0.063 0.000 3.509 0 S HA -0.090 4.381 4.470 0.002 0.000 0.314 0 S C 1.127 175.796 174.600 0.114 0.000 0.844 0 S CA 1.649 59.895 58.200 0.076 0.000 1.361 0 S CB -0.787 62.475 63.200 0.105 0.000 1.359 0 S HN 2.029 nan 8.310 nan 0.000 0.501 1 M N 1.660 121.327 119.600 0.111 0.000 2.678 1 M HA -0.151 4.331 4.480 0.002 0.000 0.216 1 M C 1.066 177.497 176.300 0.219 0.000 0.463 1 M CA 1.273 56.690 55.300 0.196 0.000 0.656 1 M CB -3.340 29.352 32.600 0.153 0.000 2.445 1 M HN 0.569 nan 8.290 nan 0.000 0.740 2 S N -0.969 114.822 115.700 0.152 0.000 2.383 2 S HA -0.067 4.404 4.470 0.002 0.000 0.227 2 S C 1.725 176.404 174.600 0.132 0.000 1.026 2 S CA 1.479 59.752 58.200 0.122 0.000 0.981 2 S CB -0.085 63.161 63.200 0.077 0.000 0.818 2 S HN 0.775 nan 8.310 nan 0.000 0.472 3 S N 1.344 117.115 115.700 0.117 0.000 2.428 3 S HA 0.065 4.537 4.470 0.002 0.000 0.230 3 S C 1.425 176.094 174.600 0.115 0.000 1.014 3 S CA 0.603 58.845 58.200 0.071 0.000 0.957 3 S CB -0.655 62.526 63.200 -0.031 0.000 0.784 3 S HN 0.441 nan 8.310 nan 0.000 0.499 4 F N 1.295 121.296 119.950 0.084 0.000 2.456 4 F HA 0.252 4.780 4.527 0.002 0.000 0.298 4 F C 0.669 176.655 175.800 0.310 0.000 1.104 4 F CA -0.156 57.846 58.000 0.002 0.000 1.435 4 F CB -0.281 38.459 39.000 -0.433 0.000 1.078 4 F HN 0.104 nan 8.300 nan 0.000 0.546 5 L N 0.135 121.596 121.223 0.396 0.000 2.483 5 L HA 0.344 4.686 4.340 0.002 0.000 0.276 5 L C 0.845 177.867 176.870 0.253 0.000 1.213 5 L CA 0.578 55.615 54.840 0.328 0.000 0.843 5 L CB -0.666 41.504 42.059 0.185 0.000 1.107 5 L HN 0.355 nan 8.230 nan 0.000 0.487 6 G N 2.905 111.820 108.800 0.192 0.000 2.526 6 G HA2 -0.099 3.862 3.960 0.002 0.000 0.250 6 G HA3 -0.099 3.862 3.960 0.002 0.000 0.250 6 G C -0.749 174.151 174.900 -0.000 0.000 1.289 6 G CA -0.739 44.364 45.100 0.006 0.000 0.947 6 G HN 0.535 nan 8.290 nan 0.000 0.517 7 K N -1.065 119.201 120.400 -0.223 0.000 2.238 7 K HA 0.711 5.033 4.320 0.002 0.000 0.239 7 K C -1.311 175.062 176.600 -0.379 0.000 0.987 7 K CA -0.547 55.663 56.287 -0.129 0.000 0.857 7 K CB 2.269 34.736 32.500 -0.054 0.000 1.154 7 K HN 0.576 nan 8.250 nan 0.000 0.439 8 W N 0.812 122.183 121.300 0.119 0.000 3.439 8 W HA 0.299 4.961 4.660 0.003 0.000 0.323 8 W C -0.588 176.088 176.519 0.262 0.000 1.174 8 W CA -0.677 56.779 57.345 0.184 0.000 1.224 8 W CB 1.584 31.155 29.460 0.186 0.000 1.348 8 W HN 0.391 nan 8.180 nan 0.000 0.498 9 K N 2.456 123.138 120.400 0.471 0.000 2.221 9 K HA 0.664 4.986 4.320 0.002 0.000 0.258 9 K C -0.811 175.902 176.600 0.188 0.000 0.944 9 K CA -0.835 55.641 56.287 0.315 0.000 0.823 9 K CB 1.451 34.036 32.500 0.141 0.000 1.113 9 K HN 0.551 nan 8.250 nan 0.000 0.431 10 L N 3.599 124.717 121.223 -0.174 0.000 2.525 10 L HA 0.057 4.399 4.340 0.002 0.000 0.278 10 L C 0.519 177.214 176.870 -0.293 0.000 1.218 10 L CA 1.213 55.619 54.840 -0.724 0.000 0.878 10 L CB 0.808 42.437 42.059 -0.717 0.000 1.127 10 L HN 0.940 nan 8.230 nan 0.000 0.492 11 S N 1.714 117.260 115.700 -0.258 0.000 2.741 11 S HA 0.333 4.804 4.470 0.002 0.000 0.245 11 S C -0.140 174.385 174.600 -0.125 0.000 1.083 11 S CA -0.213 57.913 58.200 -0.123 0.000 0.873 11 S CB 0.046 63.222 63.200 -0.040 0.000 0.814 11 S HN 0.698 nan 8.310 nan 0.000 0.476 12 E N 0.662 120.773 120.200 -0.148 0.000 2.356 12 E HA 0.698 5.050 4.350 0.002 0.000 0.275 12 E C -1.571 174.916 176.600 -0.187 0.000 0.904 12 E CA -0.843 55.475 56.400 -0.136 0.000 0.757 12 E CB 2.008 31.712 29.700 0.007 0.000 1.232 12 E HN 0.080 nan 8.360 nan 0.000 0.442 13 S N 1.416 116.943 115.700 -0.289 0.000 2.672 13 S HA 0.337 4.808 4.470 0.002 0.000 0.291 13 S C -1.482 172.894 174.600 -0.373 0.000 1.145 13 S CA -0.640 57.404 58.200 -0.259 0.000 1.013 13 S CB 0.614 63.652 63.200 -0.270 0.000 1.017 13 S HN 0.528 nan 8.310 nan 0.000 0.487 14 H N 3.737 122.807 119.070 -0.000 0.000 2.589 14 H HA 0.416 4.972 4.556 0.001 0.000 0.335 14 H C 0.323 175.694 175.328 0.071 0.000 1.019 14 H CA -0.231 55.835 56.048 0.030 0.000 1.213 14 H CB 1.215 30.986 29.762 0.015 0.000 1.472 14 H HN 0.992 nan 8.280 nan 0.000 0.508 15 N N 2.655 121.449 118.700 0.157 0.000 2.815 15 N HA -0.230 4.511 4.740 0.002 0.000 0.249 15 N C -0.035 175.571 175.510 0.159 0.000 1.114 15 N CA 0.143 53.272 53.050 0.131 0.000 0.717 15 N CB -0.814 37.743 38.487 0.117 0.000 1.074 15 N HN 0.522 nan 8.380 nan 0.000 0.555 16 F N 0.372 120.311 119.950 -0.019 0.000 2.367 16 F HA -0.016 4.512 4.527 0.002 0.000 0.298 16 F C 2.056 177.830 175.800 -0.043 0.000 1.094 16 F CA 1.097 59.080 58.000 -0.029 0.000 1.409 16 F CB 0.085 39.056 39.000 -0.047 0.000 1.064 16 F HN 0.140 nan 8.300 nan 0.000 0.528 17 D N 0.275 120.620 120.400 -0.092 0.000 2.178 17 D HA -0.149 4.492 4.640 0.002 0.000 0.202 17 D C 2.233 178.436 176.300 -0.161 0.000 0.974 17 D CA 1.164 55.047 54.000 -0.195 0.000 0.841 17 D CB -0.000 40.726 40.800 -0.123 0.000 0.953 17 D HN 0.306 nan 8.370 nan 0.000 0.478 18 A N 0.029 122.800 122.820 -0.081 0.000 1.877 18 A HA -0.134 4.187 4.320 0.002 0.000 0.216 18 A C 2.462 179.997 177.584 -0.082 0.000 1.186 18 A CA 2.055 54.061 52.037 -0.052 0.000 0.620 18 A CB -1.101 17.896 19.000 -0.005 0.000 0.822 18 A HN 0.304 nan 8.150 nan 0.000 0.443 19 V N -2.202 117.645 119.914 -0.110 0.000 2.548 19 V HA -0.113 4.008 4.120 0.002 0.000 0.249 19 V C 1.989 177.984 176.094 -0.165 0.000 1.055 19 V CA 2.127 64.370 62.300 -0.096 0.000 1.065 19 V CB -0.512 31.296 31.823 -0.025 0.000 0.681 19 V HN 0.659 nan 8.190 nan 0.000 0.462 20 M N 0.077 119.492 119.600 -0.307 0.000 2.333 20 M HA 0.250 4.731 4.480 0.002 0.000 0.257 20 M C 1.639 177.818 176.300 -0.203 0.000 1.078 20 M CA 1.200 56.320 55.300 -0.300 0.000 1.005 20 M CB -0.214 32.071 32.600 -0.526 0.000 1.444 20 M HN 0.362 nan 8.290 nan 0.000 0.496 21 S N 2.161 117.764 115.700 -0.162 0.000 2.368 21 S HA -0.098 4.373 4.470 0.002 0.000 0.224 21 S C 1.755 176.325 174.600 -0.050 0.000 1.029 21 S CA 1.743 59.897 58.200 -0.077 0.000 0.988 21 S CB -0.271 62.904 63.200 -0.041 0.000 0.838 21 S HN 0.683 nan 8.310 nan 0.000 0.462 22 K N 1.303 121.668 120.400 -0.057 0.000 2.211 22 K HA 0.061 4.383 4.320 0.002 0.000 0.203 22 K C 1.504 178.083 176.600 -0.036 0.000 1.050 22 K CA 0.825 57.090 56.287 -0.036 0.000 0.945 22 K CB -0.188 32.293 32.500 -0.031 0.000 0.732 22 K HN 0.284 nan 8.250 nan 0.000 0.451 23 L N 0.100 121.290 121.223 -0.055 0.000 2.610 23 L HA 0.130 4.471 4.340 0.002 0.000 0.232 23 L C 1.195 178.046 176.870 -0.031 0.000 1.149 23 L CA 0.538 55.352 54.840 -0.043 0.000 0.872 23 L CB -0.088 41.938 42.059 -0.056 0.000 0.992 23 L HN 0.583 nan 8.230 nan 0.000 0.447 24 G N 0.021 108.804 108.800 -0.029 0.000 2.155 24 G HA2 -0.277 3.685 3.960 0.002 0.000 0.257 24 G HA3 -0.277 3.685 3.960 0.002 0.000 0.257 24 G C 0.417 175.310 174.900 -0.011 0.000 0.983 24 G CA 0.204 45.298 45.100 -0.011 0.000 0.676 24 G HN 0.127 nan 8.290 nan 0.000 0.528 25 V N 1.845 121.736 119.914 -0.039 0.000 2.752 25 V HA 0.294 4.415 4.120 0.002 0.000 0.306 25 V C 1.651 177.730 176.094 -0.024 0.000 1.099 25 V CA 0.605 62.877 62.300 -0.046 0.000 1.240 25 V CB 0.748 32.507 31.823 -0.107 0.000 0.887 25 V HN 1.169 nan 8.190 nan 0.000 0.499 26 S N 5.625 121.326 115.700 0.002 0.000 2.587 26 S HA -0.026 4.445 4.470 0.002 0.000 0.260 26 S C 1.014 175.649 174.600 0.058 0.000 1.353 26 S CA 0.015 58.247 58.200 0.053 0.000 0.995 26 S CB 0.353 63.591 63.200 0.064 0.000 0.912 26 S HN 0.913 nan 8.310 nan 0.000 0.568 27 W N 1.398 122.674 121.300 -0.041 0.000 2.335 27 W HA -0.211 4.449 4.660 -0.000 0.000 0.311 27 W C 2.226 178.711 176.519 -0.056 0.000 1.213 27 W CA 1.844 59.161 57.345 -0.047 0.000 1.274 27 W CB -0.961 28.480 29.460 -0.033 0.000 1.148 27 W HN 0.897 nan 8.180 nan 0.000 0.498 28 A N 0.276 123.130 122.820 0.057 0.000 1.898 28 A HA -0.175 4.147 4.320 0.002 0.000 0.216 28 A C 1.930 179.398 177.584 -0.193 0.000 1.181 28 A CA 2.361 54.373 52.037 -0.041 0.000 0.620 28 A CB -1.233 17.808 19.000 0.069 0.000 0.819 28 A HN 0.303 nan 8.150 nan 0.000 0.442 29 T N -0.643 113.802 114.554 -0.182 0.000 2.942 29 T HA -0.050 4.301 4.350 0.002 0.000 0.265 29 T C 2.025 176.519 174.700 -0.343 0.000 1.062 29 T CA 1.156 63.075 62.100 -0.302 0.000 1.139 29 T CB -0.174 68.589 68.868 -0.174 0.000 0.883 29 T HN 0.483 nan 8.240 nan 0.000 0.468 30 R N 0.802 121.108 120.500 -0.324 0.000 2.091 30 R HA -0.089 4.253 4.340 0.002 0.000 0.238 30 R C 2.694 178.743 176.300 -0.418 0.000 1.136 30 R CA 1.097 56.970 56.100 -0.379 0.000 0.959 30 R CB -0.161 29.877 30.300 -0.436 0.000 0.856 30 R HN 0.252 nan 8.270 nan 0.000 0.437 31 Q N 0.436 119.924 119.800 -0.521 0.000 2.050 31 Q HA -0.094 4.247 4.340 0.002 0.000 0.202 31 Q C 2.152 177.987 176.000 -0.275 0.000 0.980 31 Q CA 1.233 56.770 55.803 -0.444 0.000 0.840 31 Q CB -0.267 28.204 28.738 -0.446 0.000 0.898 31 Q HN 0.306 nan 8.270 nan 0.000 0.424 32 I N 0.068 120.466 120.570 -0.287 0.000 2.208 32 I HA -0.191 3.980 4.170 0.002 0.000 0.245 32 I C 2.162 178.155 176.117 -0.207 0.000 1.097 32 I CA 1.605 62.744 61.300 -0.268 0.000 1.363 32 I CB -1.658 36.064 38.000 -0.463 0.000 1.051 32 I HN 0.219 nan 8.210 nan 0.000 0.413 33 G N 1.490 110.171 108.800 -0.199 0.000 2.442 33 G HA2 -0.253 3.709 3.960 0.002 0.000 0.219 33 G HA3 -0.253 3.709 3.960 0.002 0.000 0.219 33 G C 1.375 176.334 174.900 0.099 0.000 1.141 33 G CA 0.579 45.686 45.100 0.012 0.000 0.763 33 G HN 0.384 nan 8.290 nan 0.000 0.554 34 N N 0.236 118.928 118.700 -0.013 0.000 2.463 34 N HA -0.039 4.702 4.740 0.002 0.000 0.181 34 N C 2.314 177.796 175.510 -0.046 0.000 1.078 34 N CA 1.513 54.559 53.050 -0.006 0.000 0.902 34 N CB 0.011 38.447 38.487 -0.084 0.000 0.970 34 N HN 0.554 nan 8.380 nan 0.000 0.451 35 T N -1.963 112.554 114.554 -0.062 0.000 2.988 35 T HA 0.092 4.444 4.350 0.002 0.000 0.240 35 T C 1.223 175.896 174.700 -0.044 0.000 1.014 35 T CA 0.033 62.100 62.100 -0.055 0.000 1.155 35 T CB -0.846 67.989 68.868 -0.055 0.000 0.872 35 T HN -0.047 nan 8.240 nan 0.000 0.440 36 V N 2.949 122.843 119.914 -0.034 0.000 2.963 36 V HA 0.577 4.699 4.120 0.002 0.000 0.306 36 V C 0.056 176.134 176.094 -0.027 0.000 1.077 36 V CA -0.112 62.182 62.300 -0.011 0.000 1.124 36 V CB 0.578 32.417 31.823 0.027 0.000 0.987 36 V HN 0.662 nan 8.190 nan 0.000 0.487 37 T N 2.346 116.889 114.554 -0.018 0.000 3.060 37 T HA 0.606 4.957 4.350 0.002 0.000 0.367 37 T C -2.468 172.243 174.700 0.019 0.000 1.229 37 T CA -1.574 60.500 62.100 -0.044 0.000 1.104 37 T CB 0.650 69.485 68.868 -0.055 0.000 1.083 37 T HN 0.738 nan 8.240 nan 0.000 0.524 38 P HA 0.367 nan 4.420 nan 0.000 0.272 38 P C -0.339 177.092 177.300 0.218 0.000 1.240 38 P CA -0.315 62.871 63.100 0.144 0.000 0.791 38 P CB 0.493 32.308 31.700 0.190 0.000 0.978 39 T N 0.637 115.302 114.554 0.184 0.000 2.833 39 T HA 0.417 4.768 4.350 0.002 0.000 0.297 39 T C -0.397 174.386 174.700 0.139 0.000 1.015 39 T CA -0.521 61.698 62.100 0.198 0.000 0.963 39 T CB 0.437 69.378 68.868 0.121 0.000 0.955 39 T HN 0.304 nan 8.240 nan 0.000 0.449 40 V N 2.528 122.525 119.914 0.140 0.000 2.532 40 V HA 0.872 4.993 4.120 0.002 0.000 0.295 40 V C -0.345 175.751 176.094 0.002 0.000 1.041 40 V CA -0.250 62.015 62.300 -0.058 0.000 0.926 40 V CB 1.685 33.333 31.823 -0.292 0.000 0.992 40 V HN 0.763 nan 8.190 nan 0.000 0.457 41 T N 6.284 120.748 114.554 -0.149 0.000 2.824 41 T HA 0.710 5.061 4.350 0.002 0.000 0.282 41 T C -0.925 173.649 174.700 -0.211 0.000 0.993 41 T CA 0.076 62.159 62.100 -0.030 0.000 0.967 41 T CB 1.078 69.936 68.868 -0.016 0.000 0.960 41 T HN 0.569 nan 8.240 nan 0.000 0.441 42 F N 1.843 121.929 119.950 0.226 0.000 2.492 42 F HA 0.676 5.204 4.527 0.002 0.000 0.327 42 F C 0.900 176.759 175.800 0.099 0.000 1.079 42 F CA -0.787 57.312 58.000 0.165 0.000 0.967 42 F CB 2.080 41.245 39.000 0.275 0.000 1.169 42 F HN 0.530 nan 8.300 nan 0.000 0.472 43 T N 0.563 115.230 114.554 0.188 0.000 2.912 43 T HA 0.557 4.909 4.350 0.002 0.000 0.299 43 T C -0.820 173.898 174.700 0.031 0.000 1.052 43 T CA -0.961 61.198 62.100 0.097 0.000 0.996 43 T CB 1.596 70.479 68.868 0.025 0.000 1.070 43 T HN 0.388 nan 8.240 nan 0.000 0.465 44 M N 2.920 122.541 119.600 0.036 0.000 2.157 44 M HA 0.362 4.843 4.480 0.002 0.000 0.354 44 M C -0.957 175.323 176.300 -0.034 0.000 1.170 44 M CA -0.339 54.953 55.300 -0.012 0.000 1.060 44 M CB 1.123 33.748 32.600 0.041 0.000 1.615 44 M HN 0.721 nan 8.290 nan 0.000 0.460 45 D N 3.871 124.223 120.400 -0.079 0.000 2.378 45 D HA 0.442 5.083 4.640 0.002 0.000 0.265 45 D C 0.874 177.131 176.300 -0.071 0.000 1.229 45 D CA 0.132 54.090 54.000 -0.069 0.000 0.914 45 D CB 1.025 41.774 40.800 -0.086 0.000 1.140 45 D HN 0.913 nan 8.370 nan 0.000 0.516 46 G N 3.878 112.654 108.800 -0.041 0.000 2.556 46 G HA2 -0.355 3.607 3.960 0.002 0.000 0.283 46 G HA3 -0.355 3.607 3.960 0.002 0.000 0.283 46 G C 0.489 175.368 174.900 -0.035 0.000 1.177 46 G CA 0.588 45.669 45.100 -0.031 0.000 0.978 46 G HN 0.508 nan 8.290 nan 0.000 0.554 47 D N 0.759 121.133 120.400 -0.044 0.000 2.328 47 D HA 0.312 4.954 4.640 0.002 0.000 0.226 47 D C 0.780 176.993 176.300 -0.145 0.000 1.066 47 D CA 0.567 54.542 54.000 -0.042 0.000 0.861 47 D CB 0.260 41.053 40.800 -0.010 0.000 0.912 47 D HN 0.437 nan 8.370 nan 0.000 0.521 48 K N 0.838 121.120 120.400 -0.197 0.000 2.358 48 K HA 0.335 4.656 4.320 0.002 0.000 0.260 48 K C -0.967 175.382 176.600 -0.419 0.000 0.956 48 K CA -0.635 55.452 56.287 -0.335 0.000 0.834 48 K CB 2.219 34.560 32.500 -0.265 0.000 1.102 48 K HN 0.115 nan 8.250 nan 0.000 0.431 49 M N 1.846 121.016 119.600 -0.716 0.000 2.367 49 M HA 0.269 4.751 4.480 0.002 0.000 0.339 49 M C -0.811 174.921 176.300 -0.947 0.000 1.177 49 M CA 0.105 54.970 55.300 -0.726 0.000 1.068 49 M CB 1.434 33.595 32.600 -0.730 0.000 1.602 49 M HN 0.424 nan 8.290 nan 0.000 0.457 50 T N 5.381 119.637 114.554 -0.496 0.000 2.824 50 T HA 0.483 4.835 4.350 0.002 0.000 0.282 50 T C -0.964 173.628 174.700 -0.180 0.000 0.993 50 T CA -0.642 61.235 62.100 -0.372 0.000 0.967 50 T CB 1.342 70.073 68.868 -0.229 0.000 0.960 50 T HN 0.766 nan 8.240 nan 0.000 0.441 51 M N 4.847 124.368 119.600 -0.131 0.000 2.078 51 M HA 0.571 5.053 4.480 0.002 0.000 0.320 51 M C -1.698 174.499 176.300 -0.172 0.000 0.969 51 M CA -1.091 54.081 55.300 -0.213 0.000 0.929 51 M CB 0.758 33.323 32.600 -0.057 0.000 1.504 51 M HN 0.512 nan 8.290 nan 0.000 0.419 52 L N 5.293 126.392 121.223 -0.206 0.000 2.295 52 L HA 0.655 4.996 4.340 0.002 0.000 0.285 52 L C -1.040 175.762 176.870 -0.113 0.000 1.035 52 L CA 0.492 55.263 54.840 -0.116 0.000 0.806 52 L CB 1.982 43.992 42.059 -0.081 0.000 1.214 52 L HN 0.659 nan 8.230 nan 0.000 0.426 53 T N 4.370 118.893 114.554 -0.051 0.000 2.792 53 T HA 0.491 4.843 4.350 0.002 0.000 0.280 53 T C -0.863 173.850 174.700 0.021 0.000 0.990 53 T CA -0.416 61.679 62.100 -0.009 0.000 0.960 53 T CB 0.908 69.789 68.868 0.021 0.000 0.939 53 T HN 0.638 nan 8.240 nan 0.000 0.439 54 E N 2.045 122.270 120.200 0.042 0.000 2.185 54 E HA 0.575 4.927 4.350 0.002 0.000 0.261 54 E C -0.479 176.164 176.600 0.071 0.000 0.879 54 E CA -0.660 55.767 56.400 0.045 0.000 0.756 54 E CB 1.498 31.217 29.700 0.032 0.000 1.152 54 E HN 0.695 nan 8.360 nan 0.000 0.416 55 S N 0.243 115.991 115.700 0.080 0.000 2.811 55 S HA 0.321 4.793 4.470 0.002 0.000 0.311 55 S C 1.089 175.744 174.600 0.092 0.000 1.152 55 S CA -0.434 57.825 58.200 0.099 0.000 0.864 55 S CB 1.127 64.415 63.200 0.146 0.000 1.226 55 S HN 0.477 nan 8.310 nan 0.000 0.541 56 T N -1.340 113.276 114.554 0.103 0.000 2.915 56 T HA -0.023 4.328 4.350 0.002 0.000 0.269 56 T C 1.340 176.133 174.700 0.155 0.000 1.071 56 T CA 0.965 63.125 62.100 0.100 0.000 1.132 56 T CB -0.795 68.124 68.868 0.085 0.000 0.878 56 T HN 0.532 nan 8.240 nan 0.000 0.479 57 F N 2.091 122.052 119.950 0.018 0.000 2.009 57 F HA 0.197 4.726 4.527 0.004 0.000 0.293 57 F C 0.855 176.667 175.800 0.020 0.000 1.156 57 F CA 0.481 58.492 58.000 0.019 0.000 1.168 57 F CB 0.306 39.320 39.000 0.024 0.000 0.981 57 F HN -0.001 nan 8.300 nan 0.000 0.475 58 K N 0.011 120.318 120.400 -0.155 0.000 2.477 58 K HA 0.271 4.592 4.320 0.002 0.000 0.255 58 K C -1.635 174.931 176.600 -0.057 0.000 0.952 58 K CA -0.854 55.292 56.287 -0.236 0.000 0.826 58 K CB 1.911 34.179 32.500 -0.387 0.000 1.331 58 K HN 0.068 nan 8.250 nan 0.000 0.437 59 N N 1.968 120.634 118.700 -0.058 0.000 2.609 59 N HA 0.281 5.023 4.740 0.002 0.000 0.234 59 N C -1.167 174.326 175.510 -0.029 0.000 1.001 59 N CA -0.381 52.655 53.050 -0.023 0.000 0.926 59 N CB 0.567 39.042 38.487 -0.019 0.000 1.130 59 N HN 0.151 nan 8.380 nan 0.000 0.510 60 L N 0.709 121.924 121.223 -0.012 0.000 2.387 60 L HA 0.702 5.044 4.340 0.002 0.000 0.266 60 L C 0.493 177.362 176.870 -0.002 0.000 1.059 60 L CA -0.665 54.172 54.840 -0.004 0.000 0.801 60 L CB 1.467 43.536 42.059 0.017 0.000 1.223 60 L HN 0.388 nan 8.230 nan 0.000 0.456 61 S N 0.232 115.933 115.700 0.002 0.000 2.541 61 S HA 0.838 5.310 4.470 0.002 0.000 0.271 61 S C -0.955 173.654 174.600 0.016 0.000 1.133 61 S CA -0.683 57.512 58.200 -0.008 0.000 0.876 61 S CB 1.519 64.700 63.200 -0.033 0.000 1.105 61 S HN 1.023 nan 8.310 nan 0.000 0.470 62 C N 0.923 120.236 119.300 0.021 0.000 3.239 62 C HA 0.927 5.388 4.460 0.002 0.000 0.317 62 C C -0.578 174.368 174.990 -0.074 0.000 1.310 62 C CA -0.367 58.667 59.018 0.028 0.000 1.371 62 C CB 0.796 28.639 27.740 0.171 0.000 1.714 62 C HN 0.895 nan 8.230 nan 0.000 0.473 63 T N 2.433 116.866 114.554 -0.202 0.000 2.848 63 T HA 0.817 5.168 4.350 0.002 0.000 0.285 63 T C -1.008 173.388 174.700 -0.507 0.000 0.995 63 T CA -0.130 61.728 62.100 -0.404 0.000 0.970 63 T CB 0.931 69.628 68.868 -0.285 0.000 0.976 63 T HN 0.970 nan 8.240 nan 0.000 0.441 64 F N 0.136 119.755 119.950 -0.552 0.000 2.608 64 F HA 0.762 5.291 4.527 0.003 0.000 0.309 64 F C -0.592 174.902 175.800 -0.510 0.000 1.103 64 F CA -1.504 56.094 58.000 -0.669 0.000 0.954 64 F CB 1.403 39.871 39.000 -0.887 0.000 1.267 64 F HN 0.287 nan 8.300 nan 0.000 0.444 65 K N 1.738 122.038 120.400 -0.167 0.000 2.185 65 K HA 0.479 4.801 4.320 0.002 0.000 0.271 65 K C -1.194 175.386 176.600 -0.034 0.000 1.013 65 K CA -0.496 55.700 56.287 -0.152 0.000 0.943 65 K CB 0.575 33.047 32.500 -0.047 0.000 0.998 65 K HN 0.559 nan 8.250 nan 0.000 0.468 66 F N 1.950 121.997 119.950 0.162 0.000 2.495 66 F HA 0.233 4.761 4.527 0.002 0.000 0.365 66 F C 1.641 177.491 175.800 0.082 0.000 1.090 66 F CA 0.912 58.989 58.000 0.128 0.000 1.235 66 F CB 0.988 40.038 39.000 0.083 0.000 1.119 66 F HN 0.853 nan 8.300 nan 0.000 0.562 67 G N 2.094 111.050 108.800 0.259 0.000 2.241 67 G HA2 -0.298 3.664 3.960 0.002 0.000 0.244 67 G HA3 -0.298 3.664 3.960 0.002 0.000 0.244 67 G C 0.199 175.178 174.900 0.132 0.000 0.998 67 G CA 0.055 45.248 45.100 0.155 0.000 0.621 67 G HN 0.687 nan 8.290 nan 0.000 0.519 68 E N 1.309 121.605 120.200 0.160 0.000 2.081 68 E HA 0.468 4.820 4.350 0.002 0.000 0.281 68 E C 0.439 177.175 176.600 0.227 0.000 0.986 68 E CA -0.598 55.892 56.400 0.150 0.000 0.796 68 E CB 0.373 30.144 29.700 0.118 0.000 1.085 68 E HN 0.377 nan 8.360 nan 0.000 0.398 69 E N 4.262 124.552 120.200 0.151 0.000 2.436 69 E HA 0.084 4.436 4.350 0.002 0.000 0.262 69 E C -0.953 175.782 176.600 0.226 0.000 1.063 69 E CA 0.176 56.644 56.400 0.113 0.000 0.944 69 E CB 0.387 30.102 29.700 0.025 0.000 0.950 69 E HN 0.466 nan 8.360 nan 0.000 0.444 70 F N 0.552 120.506 119.950 0.007 0.000 2.690 70 F HA 0.341 4.869 4.527 0.003 0.000 0.311 70 F C -1.385 174.421 175.800 0.010 0.000 1.111 70 F CA -1.314 56.695 58.000 0.015 0.000 1.003 70 F CB 0.765 39.786 39.000 0.035 0.000 1.283 70 F HN 0.126 nan 8.300 nan 0.000 0.442 71 D N 2.169 122.628 120.400 0.099 0.000 2.313 71 D HA 0.419 5.061 4.640 0.002 0.000 0.247 71 D C -0.818 175.536 176.300 0.089 0.000 1.094 71 D CA 0.220 54.221 54.000 0.002 0.000 0.925 71 D CB 1.569 42.391 40.800 0.036 0.000 1.188 71 D HN 0.771 nan 8.370 nan 0.000 0.430 72 E N 0.611 120.815 120.200 0.007 0.000 2.363 72 E HA 0.247 4.599 4.350 0.002 0.000 0.281 72 E C -1.497 175.123 176.600 0.033 0.000 0.953 72 E CA -0.724 55.720 56.400 0.073 0.000 0.778 72 E CB 1.873 31.599 29.700 0.043 0.000 1.220 72 E HN 0.108 nan 8.360 nan 0.000 0.431 73 K N 2.013 122.446 120.400 0.054 0.000 2.235 73 K HA 0.299 4.620 4.320 0.002 0.000 0.266 73 K C -0.255 176.375 176.600 0.049 0.000 0.980 73 K CA -0.345 55.965 56.287 0.038 0.000 0.849 73 K CB 1.270 33.788 32.500 0.030 0.000 1.098 73 K HN 0.590 nan 8.250 nan 0.000 0.445 74 T N 0.113 114.696 114.554 0.048 0.000 2.788 74 T HA 0.049 4.400 4.350 0.002 0.000 0.287 74 T C 1.410 176.163 174.700 0.089 0.000 1.007 74 T CA -0.053 62.089 62.100 0.070 0.000 1.005 74 T CB 1.318 70.224 68.868 0.064 0.000 1.012 74 T HN 0.586 nan 8.240 nan 0.000 0.530 75 S N 0.525 116.304 115.700 0.131 0.000 2.382 75 S HA -0.205 4.267 4.470 0.002 0.000 0.228 75 S C 1.632 176.405 174.600 0.289 0.000 1.027 75 S CA 1.338 59.654 58.200 0.193 0.000 0.991 75 S CB -0.824 62.551 63.200 0.290 0.000 0.823 75 S HN 0.927 nan 8.310 nan 0.000 0.469 76 D N 0.899 121.446 120.400 0.245 0.000 2.269 76 D HA 0.086 4.727 4.640 0.002 0.000 0.208 76 D C 1.479 177.863 176.300 0.139 0.000 0.963 76 D CA 0.973 55.093 54.000 0.201 0.000 0.864 76 D CB -0.557 40.302 40.800 0.098 0.000 0.936 76 D HN 0.732 nan 8.370 nan 0.000 0.505 77 G N 0.857 109.717 108.800 0.100 0.000 2.154 77 G HA2 -0.219 3.742 3.960 0.002 0.000 0.186 77 G HA3 -0.219 3.742 3.960 0.002 0.000 0.186 77 G C 0.026 174.951 174.900 0.042 0.000 1.000 77 G CA -0.363 44.775 45.100 0.064 0.000 0.664 77 G HN 0.336 nan 8.290 nan 0.000 0.513 78 R N 0.773 121.296 120.500 0.037 0.000 2.357 78 R HA 0.330 4.671 4.340 0.002 0.000 0.296 78 R C -0.068 176.239 176.300 0.012 0.000 1.052 78 R CA -0.522 55.590 56.100 0.019 0.000 0.988 78 R CB 0.501 30.809 30.300 0.013 0.000 1.025 78 R HN 0.218 nan 8.270 nan 0.000 0.469 79 N N 2.827 121.530 118.700 0.004 0.000 2.401 79 N HA 0.093 4.834 4.740 0.002 0.000 0.255 79 N C -0.336 175.161 175.510 -0.022 0.000 1.110 79 N CA -0.006 53.042 53.050 -0.004 0.000 0.949 79 N CB 1.398 39.884 38.487 -0.001 0.000 1.110 79 N HN 0.269 nan 8.380 nan 0.000 0.490 80 V N -0.035 119.854 119.914 -0.041 0.000 2.864 80 V HA 0.528 4.649 4.120 0.002 0.000 0.314 80 V C -0.219 175.798 176.094 -0.129 0.000 1.073 80 V CA -1.097 61.159 62.300 -0.074 0.000 0.956 80 V CB 2.137 33.913 31.823 -0.078 0.000 1.023 80 V HN 0.342 nan 8.190 nan 0.000 0.435 81 K N 2.321 122.634 120.400 -0.143 0.000 2.234 81 K HA 0.653 4.974 4.320 0.002 0.000 0.277 81 K C -0.449 175.972 176.600 -0.299 0.000 1.038 81 K CA -0.134 56.031 56.287 -0.203 0.000 0.888 81 K CB 1.540 33.964 32.500 -0.126 0.000 1.091 81 K HN 0.854 nan 8.250 nan 0.000 0.467 82 S N 1.361 116.718 115.700 -0.572 0.000 2.537 82 S HA 0.481 4.952 4.470 0.002 0.000 0.301 82 S C -1.119 173.129 174.600 -0.586 0.000 1.092 82 S CA -0.882 56.913 58.200 -0.676 0.000 1.048 82 S CB 2.176 64.760 63.200 -1.026 0.000 1.053 82 S HN 0.355 nan 8.310 nan 0.000 0.501 83 V N 2.770 122.528 119.914 -0.259 0.000 2.638 83 V HA 0.596 4.718 4.120 0.002 0.000 0.306 83 V C -1.330 174.754 176.094 -0.017 0.000 1.052 83 V CA -0.574 61.701 62.300 -0.042 0.000 0.885 83 V CB 1.847 33.664 31.823 -0.009 0.000 0.999 83 V HN 0.706 nan 8.190 nan 0.000 0.424 84 V N 6.700 126.632 119.914 0.031 0.000 2.350 84 V HA 0.568 4.689 4.120 0.002 0.000 0.276 84 V C -0.048 176.136 176.094 0.150 0.000 1.028 84 V CA -0.668 61.597 62.300 -0.057 0.000 0.860 84 V CB 1.272 32.799 31.823 -0.493 0.000 0.990 84 V HN 0.844 nan 8.190 nan 0.000 0.453 85 E N 3.212 123.454 120.200 0.071 0.000 2.231 85 E HA 0.315 4.666 4.350 0.002 0.000 0.277 85 E C -0.426 176.108 176.600 -0.109 0.000 0.999 85 E CA -0.777 55.647 56.400 0.040 0.000 0.827 85 E CB 2.208 31.906 29.700 -0.004 0.000 1.101 85 E HN 0.503 nan 8.360 nan 0.000 0.393 86 K N 2.424 122.635 120.400 -0.314 0.000 2.310 86 K HA 0.104 4.425 4.320 0.002 0.000 0.290 86 K C 0.300 176.754 176.600 -0.244 0.000 1.077 86 K CA 0.109 56.089 56.287 -0.513 0.000 0.922 86 K CB 0.221 32.226 32.500 -0.825 0.000 1.057 86 K HN 0.379 nan 8.250 nan 0.000 0.479 87 N N 0.966 119.560 118.700 -0.176 0.000 2.197 87 N HA -0.094 4.648 4.740 0.002 0.000 0.184 87 N C 0.196 175.653 175.510 -0.089 0.000 1.030 87 N CA 0.806 53.797 53.050 -0.099 0.000 0.851 87 N CB 0.241 38.691 38.487 -0.061 0.000 1.003 87 N HN 0.607 nan 8.380 nan 0.000 0.430 88 S N -1.117 114.530 115.700 -0.089 0.000 2.998 88 S HA 0.328 4.800 4.470 0.002 0.000 0.321 88 S C 0.172 174.733 174.600 -0.064 0.000 1.171 88 S CA -0.761 57.402 58.200 -0.062 0.000 0.882 88 S CB 1.166 64.351 63.200 -0.026 0.000 1.301 88 S HN -0.138 nan 8.310 nan 0.000 0.629 89 E N 1.134 121.322 120.200 -0.020 0.000 2.216 89 E HA 0.025 4.377 4.350 0.002 0.000 0.192 89 E C 1.671 178.334 176.600 0.104 0.000 0.988 89 E CA 1.390 57.801 56.400 0.017 0.000 0.834 89 E CB -0.098 29.613 29.700 0.018 0.000 0.772 89 E HN 0.698 nan 8.360 nan 0.000 0.479 90 S N -0.145 115.603 115.700 0.081 0.000 2.557 90 S HA 0.212 4.684 4.470 0.002 0.000 0.223 90 S C 0.510 175.225 174.600 0.192 0.000 0.969 90 S CA -0.322 57.924 58.200 0.076 0.000 0.927 90 S CB 0.340 63.521 63.200 -0.031 0.000 0.806 90 S HN -0.067 nan 8.310 nan 0.000 0.489 91 K N 0.807 121.341 120.400 0.222 0.000 2.501 91 K HA 0.641 4.962 4.320 0.002 0.000 0.252 91 K C -1.715 174.889 176.600 0.007 0.000 0.934 91 K CA -0.937 55.450 56.287 0.165 0.000 0.797 91 K CB 1.366 33.893 32.500 0.045 0.000 1.270 91 K HN 0.229 nan 8.250 nan 0.000 0.431 92 L N -0.683 120.511 121.223 -0.048 0.000 2.409 92 L HA 0.733 5.074 4.340 0.002 0.000 0.255 92 L C -1.096 175.729 176.870 -0.075 0.000 1.027 92 L CA -0.596 54.151 54.840 -0.155 0.000 0.834 92 L CB 2.031 43.918 42.059 -0.287 0.000 1.426 92 L HN 0.468 nan 8.230 nan 0.000 0.411 93 T N 0.877 115.390 114.554 -0.067 0.000 2.949 93 T HA 0.457 4.808 4.350 0.002 0.000 0.300 93 T C -1.117 173.554 174.700 -0.048 0.000 0.988 93 T CA -0.325 61.751 62.100 -0.040 0.000 0.993 93 T CB 1.289 70.139 68.868 -0.030 0.000 0.984 93 T HN 0.777 nan 8.240 nan 0.000 0.442 94 Q N 2.942 122.712 119.800 -0.050 0.000 2.372 94 Q HA 0.518 4.859 4.340 0.002 0.000 0.259 94 Q C -0.164 175.804 176.000 -0.053 0.000 0.993 94 Q CA -0.649 55.110 55.803 -0.073 0.000 0.854 94 Q CB 0.769 29.462 28.738 -0.076 0.000 1.231 94 Q HN 0.702 nan 8.270 nan 0.000 0.462 95 T N 1.710 116.225 114.554 -0.066 0.000 2.875 95 T HA 0.395 4.747 4.350 0.002 0.000 0.284 95 T C -0.334 174.307 174.700 -0.097 0.000 0.995 95 T CA -0.574 61.489 62.100 -0.060 0.000 1.060 95 T CB 1.446 70.286 68.868 -0.048 0.000 0.967 95 T HN 0.701 nan 8.240 nan 0.000 0.476 96 Q N 2.363 122.116 119.800 -0.077 0.000 2.320 96 Q HA 0.527 4.869 4.340 0.002 0.000 0.268 96 Q C -1.411 174.545 176.000 -0.073 0.000 1.023 96 Q CA -0.837 54.908 55.803 -0.095 0.000 0.744 96 Q CB 2.366 31.068 28.738 -0.060 0.000 1.246 96 Q HN 0.646 nan 8.270 nan 0.000 0.462 97 V N 3.416 123.277 119.914 -0.089 0.000 2.334 97 V HA 0.247 4.369 4.120 0.002 0.000 0.281 97 V C -0.353 175.707 176.094 -0.057 0.000 1.016 97 V CA -0.616 61.645 62.300 -0.064 0.000 0.832 97 V CB 1.220 33.006 31.823 -0.062 0.000 0.999 97 V HN 0.789 nan 8.190 nan 0.000 0.439 98 D N 5.096 125.473 120.400 -0.039 0.000 2.449 98 D HA 0.581 5.223 4.640 0.002 0.000 0.250 98 D C -2.181 174.106 176.300 -0.022 0.000 1.050 98 D CA -1.994 51.988 54.000 -0.029 0.000 1.024 98 D CB 1.697 42.484 40.800 -0.021 0.000 1.218 98 D HN 0.214 nan 8.370 nan 0.000 0.566 99 P HA 0.041 nan 4.420 nan 0.000 0.227 99 P C 0.718 178.011 177.300 -0.011 0.000 1.161 99 P CA 0.849 63.941 63.100 -0.013 0.000 0.788 99 P CB 0.250 31.944 31.700 -0.011 0.000 0.822 100 K N -1.379 119.015 120.400 -0.010 0.000 2.186 100 K HA 0.097 4.419 4.320 0.002 0.000 0.202 100 K C 0.539 177.133 176.600 -0.010 0.000 1.052 100 K CA 0.763 57.045 56.287 -0.008 0.000 0.965 100 K CB 0.046 32.542 32.500 -0.007 0.000 0.746 100 K HN 0.175 nan 8.250 nan 0.000 0.457 101 N N -0.363 118.329 118.700 -0.013 0.000 2.708 101 N HA 0.182 4.924 4.740 0.002 0.000 0.257 101 N C -1.505 173.995 175.510 -0.016 0.000 1.373 101 N CA -0.340 52.702 53.050 -0.013 0.000 0.843 101 N CB 2.543 41.023 38.487 -0.012 0.000 1.503 101 N HN -0.254 nan 8.380 nan 0.000 0.504 102 T N 0.786 115.331 114.554 -0.015 0.000 2.815 102 T HA 0.420 4.772 4.350 0.002 0.000 0.289 102 T C -0.522 174.171 174.700 -0.012 0.000 1.000 102 T CA -0.242 61.846 62.100 -0.019 0.000 0.958 102 T CB 0.858 69.715 68.868 -0.019 0.000 0.944 102 T HN 0.250 nan 8.240 nan 0.000 0.442 103 T N 3.352 117.899 114.554 -0.011 0.000 2.744 103 T HA 0.459 4.811 4.350 0.002 0.000 0.291 103 T C 0.133 174.833 174.700 0.000 0.000 0.957 103 T CA -0.505 61.597 62.100 0.004 0.000 1.002 103 T CB 0.803 69.682 68.868 0.017 0.000 0.919 103 T HN 0.297 nan 8.240 nan 0.000 0.468 104 V N 5.236 125.155 119.914 0.009 0.000 2.394 104 V HA 0.482 4.603 4.120 0.002 0.000 0.282 104 V C -0.107 176.001 176.094 0.023 0.000 1.031 104 V CA -0.723 61.580 62.300 0.006 0.000 0.881 104 V CB 1.183 33.008 31.823 0.003 0.000 0.982 104 V HN 0.794 nan 8.190 nan 0.000 0.451 105 I N 5.298 125.879 120.570 0.018 0.000 2.495 105 I HA 0.317 4.488 4.170 0.002 0.000 0.277 105 I C -0.361 175.771 176.117 0.025 0.000 1.045 105 I CA -0.420 60.901 61.300 0.036 0.000 1.135 105 I CB 1.754 39.781 38.000 0.046 0.000 1.241 105 I HN 0.295 nan 8.210 nan 0.000 0.469 106 V N 6.714 126.646 119.914 0.029 0.000 2.455 106 V HA 0.374 4.495 4.120 0.002 0.000 0.273 106 V C 0.439 176.558 176.094 0.043 0.000 1.045 106 V CA -0.416 61.899 62.300 0.026 0.000 0.976 106 V CB 0.621 32.456 31.823 0.020 0.000 0.993 106 V HN 0.606 nan 8.190 nan 0.000 0.475 107 R N 3.922 124.459 120.500 0.062 0.000 2.445 107 R HA 0.637 4.979 4.340 0.002 0.000 0.308 107 R C -0.554 175.848 176.300 0.171 0.000 0.961 107 R CA -0.578 55.584 56.100 0.104 0.000 0.862 107 R CB 2.258 32.667 30.300 0.182 0.000 1.144 107 R HN 0.764 nan 8.270 nan 0.000 0.447 108 E N 2.866 123.076 120.200 0.016 0.000 2.265 108 E HA 0.191 4.542 4.350 0.002 0.000 0.262 108 E C -1.223 175.203 176.600 -0.289 0.000 0.889 108 E CA -0.612 55.756 56.400 -0.054 0.000 0.789 108 E CB 2.027 31.709 29.700 -0.030 0.000 1.221 108 E HN 0.234 nan 8.360 nan 0.000 0.414 109 V N 3.950 123.557 119.914 -0.512 0.000 2.488 109 V HA 0.187 4.308 4.120 0.002 0.000 0.277 109 V C -0.188 175.776 176.094 -0.217 0.000 1.046 109 V CA -0.004 61.980 62.300 -0.526 0.000 0.986 109 V CB 1.253 32.648 31.823 -0.713 0.000 0.989 109 V HN 0.621 nan 8.190 nan 0.000 0.475 110 D N 3.725 124.053 120.400 -0.120 0.000 2.346 110 D HA 0.514 5.155 4.640 0.002 0.000 0.255 110 D C 0.551 176.860 176.300 0.015 0.000 1.276 110 D CA 0.836 54.811 54.000 -0.042 0.000 0.941 110 D CB 0.959 41.739 40.800 -0.033 0.000 1.199 110 D HN 0.755 nan 8.370 nan 0.000 0.537 111 G N 4.129 112.948 108.800 0.032 0.000 2.557 111 G HA2 -0.326 3.635 3.960 0.002 0.000 0.292 111 G HA3 -0.326 3.635 3.960 0.002 0.000 0.292 111 G C 0.619 175.595 174.900 0.127 0.000 1.162 111 G CA 0.395 45.529 45.100 0.058 0.000 0.964 111 G HN 0.488 nan 8.290 nan 0.000 0.541 112 D N 1.573 122.048 120.400 0.126 0.000 2.349 112 D HA 0.279 4.920 4.640 0.002 0.000 0.214 112 D C 0.788 177.282 176.300 0.324 0.000 1.063 112 D CA 1.040 55.148 54.000 0.180 0.000 0.847 112 D CB 0.309 41.158 40.800 0.083 0.000 0.933 112 D HN 0.347 nan 8.370 nan 0.000 0.513 113 T N 1.107 115.803 114.554 0.236 0.000 2.794 113 T HA 0.425 4.777 4.350 0.002 0.000 0.280 113 T C -0.024 174.677 174.700 0.001 0.000 0.987 113 T CA -0.535 61.671 62.100 0.177 0.000 0.993 113 T CB 2.045 70.962 68.868 0.082 0.000 0.939 113 T HN -0.070 nan 8.240 nan 0.000 0.449 114 M N 3.659 123.169 119.600 -0.150 0.000 2.167 114 M HA 0.470 4.951 4.480 0.002 0.000 0.333 114 M C -0.580 175.652 176.300 -0.113 0.000 1.030 114 M CA -0.712 54.329 55.300 -0.433 0.000 0.963 114 M CB 0.897 32.900 32.600 -0.995 0.000 1.589 114 M HN 0.384 nan 8.290 nan 0.000 0.431 115 K N 3.509 123.857 120.400 -0.085 0.000 2.211 115 K HA 0.378 4.700 4.320 0.002 0.000 0.275 115 K C -1.268 175.343 176.600 0.018 0.000 1.024 115 K CA -0.289 56.001 56.287 0.006 0.000 0.887 115 K CB 1.213 33.713 32.500 0.000 0.000 1.084 115 K HN 0.688 nan 8.250 nan 0.000 0.463 116 T N 3.436 118.038 114.554 0.080 0.000 2.801 116 T HA 0.185 4.537 4.350 0.002 0.000 0.306 116 T C -0.765 173.979 174.700 0.073 0.000 1.020 116 T CA -0.436 61.712 62.100 0.081 0.000 0.948 116 T CB 1.089 70.040 68.868 0.139 0.000 0.962 116 T HN 0.506 nan 8.240 nan 0.000 0.465 117 T N 3.486 118.075 114.554 0.058 0.000 2.771 117 T HA 0.494 4.846 4.350 0.002 0.000 0.291 117 T C 0.018 174.761 174.700 0.072 0.000 0.954 117 T CA -0.542 61.594 62.100 0.060 0.000 1.045 117 T CB 0.859 69.753 68.868 0.043 0.000 0.917 117 T HN 0.298 nan 8.240 nan 0.000 0.484 118 V N 3.874 123.846 119.914 0.096 0.000 2.487 118 V HA 0.553 4.674 4.120 0.002 0.000 0.298 118 V C -0.017 176.133 176.094 0.094 0.000 1.028 118 V CA -0.810 61.557 62.300 0.113 0.000 0.860 118 V CB 1.834 33.771 31.823 0.189 0.000 0.991 118 V HN 0.989 nan 8.190 nan 0.000 0.427 119 T N 3.928 118.520 114.554 0.063 0.000 2.840 119 T HA 0.551 4.903 4.350 0.002 0.000 0.287 119 T C -0.528 174.190 174.700 0.030 0.000 0.991 119 T CA -0.469 61.657 62.100 0.043 0.000 0.964 119 T CB 1.652 70.539 68.868 0.031 0.000 0.954 119 T HN 0.331 nan 8.240 nan 0.000 0.438 120 V N 3.536 123.463 119.914 0.022 0.000 2.304 120 V HA 0.685 4.806 4.120 0.002 0.000 0.278 120 V C 1.167 177.264 176.094 0.006 0.000 1.018 120 V CA 0.165 62.470 62.300 0.009 0.000 0.814 120 V CB 0.230 32.053 31.823 0.000 0.000 1.021 120 V HN 1.254 nan 8.190 nan 0.000 0.440 121 G N 5.366 114.168 108.800 0.004 0.000 2.602 121 G HA2 -0.349 3.612 3.960 0.002 0.000 0.310 121 G HA3 -0.349 3.612 3.960 0.002 0.000 0.310 121 G C 0.627 175.531 174.900 0.006 0.000 1.183 121 G CA 0.731 45.833 45.100 0.003 0.000 0.979 121 G HN 0.888 nan 8.290 nan 0.000 0.545 122 D N 0.715 121.119 120.400 0.006 0.000 2.339 122 D HA 0.252 4.893 4.640 0.002 0.000 0.217 122 D C 1.117 177.425 176.300 0.013 0.000 1.050 122 D CA 0.705 54.710 54.000 0.009 0.000 0.856 122 D CB -0.122 40.682 40.800 0.007 0.000 0.922 122 D HN 0.586 nan 8.370 nan 0.000 0.518 123 V N 0.435 120.357 119.914 0.014 0.000 2.567 123 V HA 0.508 4.629 4.120 0.002 0.000 0.289 123 V C 0.255 176.368 176.094 0.032 0.000 1.049 123 V CA -0.261 62.050 62.300 0.019 0.000 0.969 123 V CB 1.661 33.490 31.823 0.011 0.000 0.995 123 V HN 0.065 nan 8.190 nan 0.000 0.471 124 T N 3.077 117.657 114.554 0.044 0.000 2.971 124 T HA 0.727 5.078 4.350 0.002 0.000 0.304 124 T C -0.461 174.291 174.700 0.087 0.000 1.038 124 T CA -0.276 61.860 62.100 0.060 0.000 1.007 124 T CB 1.721 70.617 68.868 0.046 0.000 1.055 124 T HN 1.023 nan 8.240 nan 0.000 0.451 125 A N 3.081 125.974 122.820 0.123 0.000 2.384 125 A HA 0.973 5.294 4.320 0.002 0.000 0.312 125 A C -1.103 176.558 177.584 0.129 0.000 1.113 125 A CA -0.765 51.370 52.037 0.164 0.000 0.779 125 A CB 1.024 20.200 19.000 0.293 0.000 1.307 125 A HN 0.823 nan 8.150 nan 0.000 0.436 126 I N 0.611 121.253 120.570 0.119 0.000 2.533 126 I HA 0.483 4.654 4.170 0.002 0.000 0.290 126 I C -0.344 175.810 176.117 0.061 0.000 1.056 126 I CA -0.409 60.944 61.300 0.087 0.000 1.057 126 I CB 2.332 40.380 38.000 0.081 0.000 1.240 126 I HN 0.689 nan 8.210 nan 0.000 0.423 127 R N 4.233 124.752 120.500 0.032 0.000 2.476 127 R HA 0.416 4.758 4.340 0.002 0.000 0.305 127 R C -1.061 175.265 176.300 0.043 0.000 0.965 127 R CA -0.620 55.461 56.100 -0.033 0.000 0.867 127 R CB 1.820 32.060 30.300 -0.100 0.000 1.176 127 R HN 0.567 nan 8.270 nan 0.000 0.447 128 N N 1.728 120.415 118.700 -0.023 0.000 2.456 128 N HA 0.270 5.011 4.740 0.002 0.000 0.288 128 N C -1.395 174.081 175.510 -0.056 0.000 1.059 128 N CA -0.344 52.727 53.050 0.034 0.000 0.946 128 N CB 1.184 39.694 38.487 0.038 0.000 1.150 128 N HN 0.355 nan 8.380 nan 0.000 0.479 129 Y N 1.011 121.335 120.300 0.041 0.000 2.335 129 Y HA 0.311 4.862 4.550 0.003 0.000 0.338 129 Y C 0.123 176.180 175.900 0.261 0.000 0.977 129 Y CA -0.889 57.295 58.100 0.141 0.000 1.114 129 Y CB 1.347 39.900 38.460 0.155 0.000 1.182 129 Y HN 0.163 nan 8.280 nan 0.000 0.463 130 K N 3.280 123.884 120.400 0.339 0.000 2.234 130 K HA 0.288 4.610 4.320 0.002 0.000 0.282 130 K C -0.088 176.714 176.600 0.336 0.000 1.039 130 K CA -0.809 55.655 56.287 0.294 0.000 0.928 130 K CB 1.185 33.768 32.500 0.138 0.000 1.039 130 K HN 0.603 nan 8.250 nan 0.000 0.470 131 R N 3.300 123.923 120.500 0.204 0.000 2.570 131 R HA 0.049 4.390 4.340 0.002 0.000 0.277 131 R C -0.528 175.643 176.300 -0.214 0.000 1.039 131 R CA -0.048 55.843 56.100 -0.349 0.000 1.065 131 R CB 0.287 30.266 30.300 -0.536 0.000 0.964 131 R HN 0.494 nan 8.270 nan 0.000 0.428 132 L N 4.224 125.285 121.223 -0.270 0.000 2.292 132 L HA 0.253 4.595 4.340 0.002 0.000 0.284 132 L C 0.482 177.253 176.870 -0.165 0.000 1.065 132 L CA -0.144 54.609 54.840 -0.145 0.000 0.806 132 L CB 1.446 43.453 42.059 -0.087 0.000 1.175 132 L HN 0.952 nan 8.230 nan 0.000 0.431 133 S N 0.000 115.638 115.700 -0.104 0.000 2.498 133 S HA 0.000 4.471 4.470 0.002 0.000 0.327 133 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 133 S CB 0.000 63.154 63.200 -0.078 0.000 0.593 133 S HN 0.000 nan 8.310 nan 0.000 0.517