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 1x91_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSEMSTIcDK TLNPSFcLKF LNTKFASANL QALAKTTLDS TQARATQTLK DATA SEQUENCE KLQSIIDGGV DPRSKLAYRS cVDEYESAIG NLEEAFEHLA SGDGMGMNMK DATA SEQUENCE VSAALDGADT cLDDVKRLRS VDSSVVNNSK TIKNLCGIAL VISNMLPRN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.593 174.600 -0.012 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 S N 2.430 118.118 115.700 -0.019 0.000 2.573 2 S HA 0.220 4.691 4.470 0.002 0.000 0.277 2 S C 1.133 175.722 174.600 -0.018 0.000 1.346 2 S CA -0.215 57.972 58.200 -0.021 0.000 1.034 2 S CB 0.499 63.679 63.200 -0.034 0.000 0.879 2 S HN 0.663 nan 8.310 nan 0.000 0.528 3 E N 1.034 121.227 120.200 -0.012 0.000 2.077 3 E HA -0.174 4.178 4.350 0.002 0.000 0.193 3 E C 1.852 178.446 176.600 -0.009 0.000 0.989 3 E CA 1.061 57.457 56.400 -0.006 0.000 0.800 3 E CB -0.347 29.353 29.700 -0.000 0.000 0.746 3 E HN 0.791 nan 8.360 nan 0.000 0.452 4 M N 1.512 121.101 119.600 -0.018 0.000 2.144 4 M HA -0.179 4.302 4.480 0.002 0.000 0.260 4 M C 2.250 178.529 176.300 -0.035 0.000 1.067 4 M CA 2.087 57.371 55.300 -0.026 0.000 1.095 4 M CB -0.579 31.990 32.600 -0.052 0.000 1.365 4 M HN 0.060 nan 8.290 nan 0.000 0.406 5 S N -1.110 114.564 115.700 -0.043 0.000 2.469 5 S HA -0.082 4.390 4.470 0.002 0.000 0.238 5 S C 1.484 176.070 174.600 -0.023 0.000 0.998 5 S CA 1.558 59.730 58.200 -0.046 0.000 0.957 5 S CB -0.967 62.206 63.200 -0.046 0.000 0.764 5 S HN 0.692 nan 8.310 nan 0.000 0.514 6 T N -2.486 112.062 114.554 -0.010 0.000 3.058 6 T HA 0.405 4.756 4.350 0.002 0.000 0.278 6 T C 1.152 175.858 174.700 0.011 0.000 0.974 6 T CA -0.269 61.831 62.100 0.001 0.000 0.893 6 T CB -0.530 68.338 68.868 0.001 0.000 1.138 6 T HN 0.311 nan 8.240 nan 0.000 0.529 7 I N 1.032 121.610 120.570 0.014 0.000 2.657 7 I HA -0.138 4.033 4.170 0.002 0.000 0.261 7 I C 1.819 177.959 176.117 0.038 0.000 1.212 7 I CA 0.807 62.122 61.300 0.025 0.000 1.453 7 I CB -0.134 37.884 38.000 0.031 0.000 1.092 7 I HN 0.409 nan 8.210 nan 0.000 0.452 8 c N 1.809 120.434 118.600 0.042 0.000 2.432 8 c HA -0.110 4.462 4.570 0.002 0.000 0.282 8 c C 2.121 176.239 174.090 0.046 0.000 1.388 8 c CA 1.000 57.363 56.329 0.056 0.000 1.777 8 c CB -1.445 41.101 42.510 0.060 0.000 1.882 8 c HN 0.706 nan 8.230 nan 0.000 0.520 9 D N 0.860 121.280 120.400 0.032 0.000 2.378 9 D HA -0.137 4.504 4.640 0.002 0.000 0.222 9 D C 1.376 177.690 176.300 0.024 0.000 0.980 9 D CA 0.983 54.999 54.000 0.026 0.000 0.907 9 D CB -0.550 40.261 40.800 0.019 0.000 0.899 9 D HN 0.404 nan 8.370 nan 0.000 0.527 10 K N -0.272 120.144 120.400 0.026 0.000 2.397 10 K HA 0.128 4.449 4.320 0.002 0.000 0.202 10 K C 0.221 176.834 176.600 0.022 0.000 1.022 10 K CA 0.042 56.342 56.287 0.021 0.000 1.141 10 K CB 0.715 33.227 32.500 0.020 0.000 0.857 10 K HN 0.307 nan 8.250 nan 0.000 0.514 11 T N -2.903 111.669 114.554 0.030 0.000 2.950 11 T HA 0.281 4.633 4.350 0.002 0.000 0.288 11 T C 0.780 175.493 174.700 0.022 0.000 1.035 11 T CA -0.844 61.273 62.100 0.029 0.000 1.028 11 T CB 1.289 70.189 68.868 0.054 0.000 1.109 11 T HN -0.205 nan 8.240 nan 0.000 0.514 12 L N 0.674 121.901 121.223 0.007 0.000 2.240 12 L HA 0.304 4.645 4.340 0.002 0.000 0.211 12 L C 1.140 178.016 176.870 0.010 0.000 1.106 12 L CA 1.190 56.029 54.840 -0.001 0.000 0.793 12 L CB -0.673 41.372 42.059 -0.022 0.000 0.927 12 L HN 0.732 nan 8.230 nan 0.000 0.446 13 N N -0.986 117.730 118.700 0.027 0.000 2.804 13 N HA 0.203 4.944 4.740 0.002 0.000 0.251 13 N C -2.144 173.438 175.510 0.119 0.000 1.250 13 N CA -1.581 51.508 53.050 0.064 0.000 0.820 13 N CB 1.418 39.935 38.487 0.049 0.000 1.156 13 N HN -0.126 nan 8.380 nan 0.000 0.512 14 P HA -0.036 nan 4.420 nan 0.000 0.218 14 P C 1.207 178.571 177.300 0.106 0.000 1.149 14 P CA 0.960 64.115 63.100 0.092 0.000 0.817 14 P CB 0.523 32.258 31.700 0.058 0.000 0.785 15 S N -0.887 114.875 115.700 0.104 0.000 2.353 15 S HA -0.207 4.264 4.470 0.002 0.000 0.222 15 S C 1.647 176.322 174.600 0.126 0.000 1.035 15 S CA 1.301 59.559 58.200 0.096 0.000 1.025 15 S CB -1.338 61.914 63.200 0.088 0.000 0.902 15 S HN 0.165 nan 8.310 nan 0.000 0.440 16 F N 1.429 121.402 119.950 0.038 0.000 2.095 16 F HA -0.226 4.302 4.527 0.001 0.000 0.298 16 F C 2.708 178.561 175.800 0.088 0.000 1.104 16 F CA 1.548 59.578 58.000 0.049 0.000 1.232 16 F CB -0.679 38.331 39.000 0.016 0.000 0.987 16 F HN 0.335 nan 8.300 nan 0.000 0.475 17 c N 0.854 119.611 118.600 0.262 0.000 2.429 17 c HA -0.127 4.445 4.570 0.002 0.000 0.277 17 c C 2.702 176.852 174.090 0.100 0.000 1.262 17 c CA 1.252 57.705 56.329 0.206 0.000 1.733 17 c CB -1.500 41.129 42.510 0.199 0.000 2.010 17 c HN 0.594 nan 8.230 nan 0.000 0.483 18 L N 1.014 122.273 121.223 0.060 0.000 2.046 18 L HA -0.165 4.176 4.340 0.002 0.000 0.208 18 L C 2.796 179.655 176.870 -0.018 0.000 1.077 18 L CA 2.189 57.042 54.840 0.022 0.000 0.747 18 L CB -0.839 41.233 42.059 0.022 0.000 0.896 18 L HN 0.428 nan 8.230 nan 0.000 0.432 19 K N 0.075 120.444 120.400 -0.051 0.000 2.032 19 K HA -0.263 4.058 4.320 0.002 0.000 0.209 19 K C 2.253 178.786 176.600 -0.112 0.000 1.048 19 K CA 1.865 58.097 56.287 -0.092 0.000 0.927 19 K CB -0.277 32.143 32.500 -0.133 0.000 0.712 19 K HN 0.094 nan 8.250 nan 0.000 0.441 20 F N 1.728 121.469 119.950 -0.348 0.000 2.102 20 F HA -0.151 4.377 4.527 0.001 0.000 0.298 20 F C 1.747 177.465 175.800 -0.135 0.000 1.105 20 F CA 1.470 59.289 58.000 -0.301 0.000 1.239 20 F CB -0.188 38.574 39.000 -0.397 0.000 0.991 20 F HN -0.014 nan 8.300 nan 0.000 0.474 21 L N -0.132 121.014 121.223 -0.128 0.000 2.156 21 L HA -0.176 4.165 4.340 0.002 0.000 0.208 21 L C 2.223 178.981 176.870 -0.188 0.000 1.095 21 L CA 0.909 55.628 54.840 -0.202 0.000 0.770 21 L CB -0.805 41.218 42.059 -0.060 0.000 0.914 21 L HN 0.197 nan 8.230 nan 0.000 0.439 22 N N -0.418 118.213 118.700 -0.115 0.000 2.171 22 N HA -0.119 4.622 4.740 0.002 0.000 0.184 22 N C 1.798 177.280 175.510 -0.046 0.000 1.021 22 N CA 1.703 54.718 53.050 -0.059 0.000 0.854 22 N CB -0.179 38.292 38.487 -0.026 0.000 0.994 22 N HN 0.241 nan 8.380 nan 0.000 0.426 23 T N 1.354 115.847 114.554 -0.102 0.000 2.833 23 T HA -0.056 4.295 4.350 0.002 0.000 0.269 23 T C 1.382 176.023 174.700 -0.099 0.000 1.054 23 T CA 1.238 63.285 62.100 -0.089 0.000 1.135 23 T CB 0.033 68.838 68.868 -0.105 0.000 0.869 23 T HN 0.247 nan 8.240 nan 0.000 0.466 24 K N 0.355 120.639 120.400 -0.192 0.000 2.440 24 K HA 0.252 4.573 4.320 0.002 0.000 0.206 24 K C -0.238 176.343 176.600 -0.033 0.000 1.025 24 K CA -0.498 55.684 56.287 -0.174 0.000 1.135 24 K CB -0.006 32.257 32.500 -0.395 0.000 0.856 24 K HN 0.144 nan 8.250 nan 0.000 0.502 25 F N 2.032 121.891 119.950 -0.151 0.000 2.547 25 F HA -0.342 4.186 4.527 0.002 0.000 0.192 25 F C 0.129 175.869 175.800 -0.100 0.000 1.038 25 F CA -0.083 57.854 58.000 -0.104 0.000 0.852 25 F CB -0.995 37.960 39.000 -0.075 0.000 0.753 25 F HN 0.178 nan 8.300 nan 0.000 0.840 26 A N 3.589 126.223 122.820 -0.311 0.000 2.540 26 A HA 0.370 4.691 4.320 0.002 0.000 0.239 26 A C 0.786 178.219 177.584 -0.252 0.000 1.061 26 A CA 0.517 52.412 52.037 -0.236 0.000 0.758 26 A CB 0.278 19.158 19.000 -0.200 0.000 0.991 26 A HN 0.949 nan 8.150 nan 0.000 0.502 27 S N 1.411 117.037 115.700 -0.123 0.000 2.558 27 S HA 0.273 4.744 4.470 0.002 0.000 0.288 27 S C 1.324 175.868 174.600 -0.094 0.000 1.318 27 S CA 0.055 58.204 58.200 -0.085 0.000 1.056 27 S CB 0.475 63.662 63.200 -0.021 0.000 0.853 27 S HN 1.457 nan 8.310 nan 0.000 0.505 28 A N 4.220 126.988 122.820 -0.088 0.000 2.169 28 A HA 0.113 4.434 4.320 0.002 0.000 0.212 28 A C 1.052 178.619 177.584 -0.029 0.000 1.153 28 A CA 0.108 52.106 52.037 -0.065 0.000 0.756 28 A CB -0.373 18.589 19.000 -0.064 0.000 0.813 28 A HN 0.812 nan 8.150 nan 0.000 0.471 29 N N 1.198 119.888 118.700 -0.017 0.000 2.405 29 N HA 0.173 4.914 4.740 0.002 0.000 0.260 29 N C 0.653 176.167 175.510 0.006 0.000 1.152 29 N CA -0.052 52.998 53.050 -0.001 0.000 0.948 29 N CB 0.609 39.100 38.487 0.007 0.000 1.111 29 N HN 0.334 nan 8.380 nan 0.000 0.485 30 L N 2.641 123.869 121.223 0.009 0.000 2.131 30 L HA -0.187 4.154 4.340 0.002 0.000 0.210 30 L C 2.328 179.215 176.870 0.029 0.000 1.092 30 L CA 0.964 55.815 54.840 0.019 0.000 0.759 30 L CB -0.188 41.882 42.059 0.017 0.000 0.903 30 L HN 0.594 nan 8.230 nan 0.000 0.435 31 Q N 0.326 120.142 119.800 0.026 0.000 2.079 31 Q HA -0.171 4.170 4.340 0.002 0.000 0.200 31 Q C 2.236 178.262 176.000 0.044 0.000 0.974 31 Q CA 1.999 57.822 55.803 0.032 0.000 0.840 31 Q CB -0.139 28.613 28.738 0.023 0.000 0.898 31 Q HN 0.422 nan 8.270 nan 0.000 0.430 32 A N 0.115 122.958 122.820 0.037 0.000 1.898 32 A HA -0.123 4.198 4.320 0.002 0.000 0.216 32 A C 1.998 179.612 177.584 0.050 0.000 1.181 32 A CA 1.407 53.470 52.037 0.043 0.000 0.620 32 A CB -0.809 18.210 19.000 0.031 0.000 0.819 32 A HN 0.484 nan 8.150 nan 0.000 0.442 33 L N -0.258 120.990 121.223 0.042 0.000 2.093 33 L HA -0.007 4.334 4.340 0.002 0.000 0.208 33 L C 2.660 179.586 176.870 0.094 0.000 1.085 33 L CA 1.938 56.811 54.840 0.054 0.000 0.755 33 L CB -0.781 41.300 42.059 0.036 0.000 0.904 33 L HN 0.348 nan 8.230 nan 0.000 0.435 34 A N -0.360 122.510 122.820 0.084 0.000 1.917 34 A HA -0.298 4.023 4.320 0.002 0.000 0.219 34 A C 2.356 180.011 177.584 0.118 0.000 1.182 34 A CA 2.178 54.273 52.037 0.097 0.000 0.633 34 A CB -0.633 18.414 19.000 0.077 0.000 0.819 34 A HN 0.440 nan 8.150 nan 0.000 0.448 35 K N 0.071 120.539 120.400 0.114 0.000 2.062 35 K HA -0.101 4.221 4.320 0.002 0.000 0.205 35 K C 2.059 178.737 176.600 0.131 0.000 1.051 35 K CA 2.374 58.745 56.287 0.139 0.000 0.941 35 K CB -0.967 31.614 32.500 0.135 0.000 0.719 35 K HN 0.552 nan 8.250 nan 0.000 0.440 36 T N -2.596 112.028 114.554 0.116 0.000 2.867 36 T HA -0.073 4.278 4.350 0.002 0.000 0.268 36 T C 1.843 176.668 174.700 0.208 0.000 1.057 36 T CA 1.672 63.845 62.100 0.123 0.000 1.136 36 T CB -0.777 68.135 68.868 0.072 0.000 0.874 36 T HN 0.161 nan 8.240 nan 0.000 0.466 37 T N 2.434 117.136 114.554 0.247 0.000 2.737 37 T HA 0.147 4.498 4.350 0.002 0.000 0.265 37 T C 1.912 176.718 174.700 0.176 0.000 1.038 37 T CA 1.040 63.325 62.100 0.310 0.000 1.144 37 T CB -0.495 68.531 68.868 0.263 0.000 0.866 37 T HN 0.274 nan 8.240 nan 0.000 0.434 38 L N 1.029 122.336 121.223 0.141 0.000 2.042 38 L HA -0.165 4.176 4.340 0.002 0.000 0.210 38 L C 2.516 179.441 176.870 0.092 0.000 1.076 38 L CA 1.278 56.185 54.840 0.112 0.000 0.749 38 L CB -0.674 41.467 42.059 0.137 0.000 0.893 38 L HN 0.205 nan 8.230 nan 0.000 0.432 39 D N -0.358 120.100 120.400 0.097 0.000 2.104 39 D HA -0.160 4.481 4.640 0.002 0.000 0.194 39 D C 2.381 178.729 176.300 0.080 0.000 0.994 39 D CA 1.535 55.572 54.000 0.062 0.000 0.830 39 D CB -0.103 40.734 40.800 0.062 0.000 0.959 39 D HN 0.163 nan 8.370 nan 0.000 0.452 40 S N -0.159 115.627 115.700 0.142 0.000 2.383 40 S HA -0.103 4.368 4.470 0.002 0.000 0.227 40 S C 2.095 176.746 174.600 0.085 0.000 1.026 40 S CA 1.305 59.599 58.200 0.155 0.000 0.981 40 S CB -0.301 63.089 63.200 0.317 0.000 0.818 40 S HN 0.319 nan 8.310 nan 0.000 0.472 41 T N 1.593 116.184 114.554 0.061 0.000 2.737 41 T HA -0.128 4.223 4.350 0.002 0.000 0.265 41 T C 1.957 176.680 174.700 0.038 0.000 1.038 41 T CA 1.461 63.580 62.100 0.032 0.000 1.144 41 T CB -0.341 68.543 68.868 0.026 0.000 0.866 41 T HN 0.263 nan 8.240 nan 0.000 0.434 42 Q N 1.263 121.086 119.800 0.037 0.000 2.079 42 Q HA 0.083 4.424 4.340 0.002 0.000 0.200 42 Q C 2.318 178.323 176.000 0.008 0.000 0.974 42 Q CA 1.670 57.487 55.803 0.023 0.000 0.840 42 Q CB -0.701 28.038 28.738 0.002 0.000 0.898 42 Q HN 0.505 nan 8.270 nan 0.000 0.430 43 A N 0.502 123.329 122.820 0.011 0.000 1.877 43 A HA -0.200 4.121 4.320 0.002 0.000 0.216 43 A C 2.048 179.626 177.584 -0.009 0.000 1.186 43 A CA 1.522 53.560 52.037 0.002 0.000 0.620 43 A CB -0.493 18.518 19.000 0.018 0.000 0.822 43 A HN 0.261 nan 8.150 nan 0.000 0.443 44 R N -0.358 120.142 120.500 -0.000 0.000 2.096 44 R HA -0.095 4.246 4.340 0.002 0.000 0.235 44 R C 2.415 178.663 176.300 -0.087 0.000 1.127 44 R CA 1.425 57.509 56.100 -0.027 0.000 0.968 44 R CB -1.109 29.190 30.300 -0.001 0.000 0.861 44 R HN 0.548 nan 8.270 nan 0.000 0.440 45 A N 0.883 123.669 122.820 -0.056 0.000 1.873 45 A HA -0.156 4.165 4.320 0.002 0.000 0.215 45 A C 2.302 179.805 177.584 -0.135 0.000 1.186 45 A CA 2.213 54.197 52.037 -0.089 0.000 0.616 45 A CB -0.884 18.167 19.000 0.086 0.000 0.823 45 A HN 0.503 nan 8.150 nan 0.000 0.442 46 T N -2.246 112.275 114.554 -0.055 0.000 2.915 46 T HA -0.144 4.207 4.350 0.002 0.000 0.269 46 T C 1.808 176.460 174.700 -0.080 0.000 1.071 46 T CA 1.454 63.523 62.100 -0.050 0.000 1.132 46 T CB -0.368 68.483 68.868 -0.029 0.000 0.878 46 T HN 0.583 nan 8.240 nan 0.000 0.479 47 Q N 0.754 120.500 119.800 -0.091 0.000 2.119 47 Q HA -0.045 4.296 4.340 0.002 0.000 0.201 47 Q C 2.571 178.485 176.000 -0.143 0.000 0.972 47 Q CA 1.869 57.616 55.803 -0.094 0.000 0.847 47 Q CB -0.428 28.266 28.738 -0.072 0.000 0.903 47 Q HN 0.549 nan 8.270 nan 0.000 0.433 48 T N 1.212 115.626 114.554 -0.232 0.000 2.812 48 T HA -0.108 4.243 4.350 0.002 0.000 0.264 48 T C 1.705 176.219 174.700 -0.310 0.000 1.042 48 T CA 0.757 62.652 62.100 -0.341 0.000 1.140 48 T CB -0.239 68.245 68.868 -0.641 0.000 0.870 48 T HN 0.109 nan 8.240 nan 0.000 0.445 49 L N 1.389 122.448 121.223 -0.274 0.000 2.013 49 L HA -0.108 4.233 4.340 0.002 0.000 0.212 49 L C 2.165 178.986 176.870 -0.082 0.000 1.073 49 L CA 1.840 56.609 54.840 -0.117 0.000 0.753 49 L CB -0.481 41.556 42.059 -0.038 0.000 0.890 49 L HN -0.045 nan 8.230 nan 0.000 0.432 50 K N -0.103 120.246 120.400 -0.085 0.000 2.057 50 K HA -0.217 4.104 4.320 0.002 0.000 0.207 50 K C 2.195 178.747 176.600 -0.079 0.000 1.049 50 K CA 1.633 57.881 56.287 -0.066 0.000 0.931 50 K CB -0.386 32.079 32.500 -0.057 0.000 0.714 50 K HN 0.308 nan 8.250 nan 0.000 0.440 51 K N 1.200 121.537 120.400 -0.105 0.000 2.026 51 K HA -0.056 4.265 4.320 0.002 0.000 0.208 51 K C 2.185 178.700 176.600 -0.143 0.000 1.048 51 K CA 0.970 57.186 56.287 -0.119 0.000 0.929 51 K CB -0.293 32.127 32.500 -0.133 0.000 0.713 51 K HN -0.009 nan 8.250 nan 0.000 0.439 52 L N 0.461 121.597 121.223 -0.145 0.000 2.012 52 L HA -0.235 4.106 4.340 0.002 0.000 0.210 52 L C 2.724 179.538 176.870 -0.094 0.000 1.073 52 L CA 1.515 56.267 54.840 -0.146 0.000 0.748 52 L CB -0.483 41.548 42.059 -0.048 0.000 0.891 52 L HN 0.322 nan 8.230 nan 0.000 0.431 53 Q N -0.535 119.232 119.800 -0.055 0.000 2.124 53 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 53 Q C 2.426 178.403 176.000 -0.039 0.000 0.977 53 Q CA 2.008 57.794 55.803 -0.028 0.000 0.850 53 Q CB -0.277 28.451 28.738 -0.018 0.000 0.901 53 Q HN 0.367 nan 8.270 nan 0.000 0.429 54 S N -0.905 114.760 115.700 -0.058 0.000 2.368 54 S HA -0.102 4.369 4.470 0.002 0.000 0.225 54 S C 1.845 176.407 174.600 -0.063 0.000 1.030 54 S CA 1.221 59.388 58.200 -0.055 0.000 0.999 54 S CB -0.290 62.874 63.200 -0.061 0.000 0.844 54 S HN 0.475 nan 8.310 nan 0.000 0.459 55 I N 1.026 121.532 120.570 -0.108 0.000 2.142 55 I HA -0.157 4.014 4.170 0.002 0.000 0.240 55 I C 2.243 178.331 176.117 -0.048 0.000 1.078 55 I CA 1.322 62.546 61.300 -0.126 0.000 1.343 55 I CB -0.389 37.419 38.000 -0.320 0.000 1.046 55 I HN 0.317 nan 8.210 nan 0.000 0.405 56 I N 0.712 121.267 120.570 -0.024 0.000 2.163 56 I HA -0.337 3.835 4.170 0.002 0.000 0.243 56 I C 2.026 178.157 176.117 0.023 0.000 1.085 56 I CA 1.487 62.809 61.300 0.038 0.000 1.347 56 I CB -0.485 37.547 38.000 0.053 0.000 1.044 56 I HN 0.250 nan 8.210 nan 0.000 0.408 57 D N 0.714 121.116 120.400 0.004 0.000 2.178 57 D HA -0.113 4.528 4.640 0.002 0.000 0.202 57 D C 2.193 178.495 176.300 0.003 0.000 0.974 57 D CA 1.433 55.435 54.000 0.003 0.000 0.841 57 D CB -0.456 40.341 40.800 -0.005 0.000 0.953 57 D HN 0.413 nan 8.370 nan 0.000 0.478 58 G N -0.317 108.482 108.800 -0.001 0.000 2.471 58 G HA2 0.175 4.136 3.960 0.002 0.000 0.219 58 G HA3 0.175 4.136 3.960 0.002 0.000 0.219 58 G C 0.776 175.682 174.900 0.011 0.000 1.125 58 G CA 0.623 45.723 45.100 0.001 0.000 0.775 58 G HN 0.544 nan 8.290 nan 0.000 0.548 59 G N -1.065 107.748 108.800 0.022 0.000 3.035 59 G HA2 0.272 4.233 3.960 0.002 0.000 0.674 59 G HA3 0.272 4.233 3.960 0.002 0.000 0.674 59 G C -0.349 174.576 174.900 0.041 0.000 1.159 59 G CA -0.273 44.844 45.100 0.029 0.000 1.098 59 G HN 1.308 nan 8.290 nan 0.000 0.473 60 V N -0.454 119.496 119.914 0.061 0.000 3.234 60 V HA 0.935 5.056 4.120 0.002 0.000 0.317 60 V C 0.731 176.856 176.094 0.053 0.000 1.147 60 V CA -0.508 61.837 62.300 0.076 0.000 1.037 60 V CB 1.830 33.742 31.823 0.148 0.000 1.148 60 V HN 0.938 nan 8.190 nan 0.000 0.455 61 D N 0.002 120.427 120.400 0.042 0.000 2.360 61 D HA 0.203 4.844 4.640 0.002 0.000 0.242 61 D C -2.090 174.217 176.300 0.010 0.000 1.184 61 D CA -1.299 52.713 54.000 0.020 0.000 0.930 61 D CB 1.183 41.989 40.800 0.011 0.000 1.161 61 D HN 0.299 nan 8.370 nan 0.000 0.447 62 P HA -0.124 nan 4.420 nan 0.000 0.218 62 P C 1.451 178.736 177.300 -0.026 0.000 1.148 62 P CA 1.224 64.320 63.100 -0.006 0.000 0.822 62 P CB 0.135 31.832 31.700 -0.006 0.000 0.784 63 R N -0.383 120.094 120.500 -0.038 0.000 2.062 63 R HA -0.007 4.334 4.340 0.002 0.000 0.231 63 R C 2.364 178.590 176.300 -0.124 0.000 1.136 63 R CA 1.900 57.960 56.100 -0.066 0.000 0.948 63 R CB -1.339 28.926 30.300 -0.059 0.000 0.845 63 R HN -0.001 nan 8.270 nan 0.000 0.430 64 S N 0.528 116.146 115.700 -0.137 0.000 2.374 64 S HA -0.203 4.268 4.470 0.002 0.000 0.227 64 S C 1.767 176.234 174.600 -0.222 0.000 1.037 64 S CA 1.700 59.734 58.200 -0.278 0.000 1.024 64 S CB -0.272 62.884 63.200 -0.073 0.000 0.861 64 S HN 0.353 nan 8.310 nan 0.000 0.456 65 K N 0.466 120.846 120.400 -0.034 0.000 2.057 65 K HA -0.069 4.252 4.320 0.002 0.000 0.207 65 K C 2.120 178.724 176.600 0.007 0.000 1.049 65 K CA 1.040 57.353 56.287 0.042 0.000 0.931 65 K CB -0.219 32.307 32.500 0.044 0.000 0.714 65 K HN 0.220 nan 8.250 nan 0.000 0.440 66 L N 0.692 121.892 121.223 -0.038 0.000 2.072 66 L HA -0.030 4.311 4.340 0.002 0.000 0.205 66 L C 2.157 178.994 176.870 -0.054 0.000 1.079 66 L CA 1.855 56.675 54.840 -0.033 0.000 0.752 66 L CB -0.534 41.502 42.059 -0.038 0.000 0.906 66 L HN 0.201 nan 8.230 nan 0.000 0.436 67 A N -1.165 121.572 122.820 -0.140 0.000 1.877 67 A HA -0.234 4.087 4.320 0.002 0.000 0.216 67 A C 2.098 179.626 177.584 -0.092 0.000 1.186 67 A CA 1.912 53.840 52.037 -0.181 0.000 0.620 67 A CB -1.086 17.709 19.000 -0.342 0.000 0.822 67 A HN 0.518 nan 8.150 nan 0.000 0.443 68 Y N -0.232 120.082 120.300 0.023 0.000 2.293 68 Y HA -0.063 4.488 4.550 0.002 0.000 0.291 68 Y C 2.554 178.477 175.900 0.038 0.000 1.137 68 Y CA 1.042 59.162 58.100 0.034 0.000 1.202 68 Y CB -0.541 37.934 38.460 0.026 0.000 0.990 68 Y HN 0.244 nan 8.280 nan 0.000 0.537 69 R N -0.802 119.790 120.500 0.152 0.000 2.092 69 R HA -0.138 4.203 4.340 0.002 0.000 0.231 69 R C 2.637 178.980 176.300 0.073 0.000 1.119 69 R CA 1.311 57.469 56.100 0.097 0.000 0.970 69 R CB -0.468 29.868 30.300 0.060 0.000 0.864 69 R HN 0.207 nan 8.270 nan 0.000 0.440 70 S N 0.094 115.824 115.700 0.051 0.000 2.368 70 S HA -0.173 4.298 4.470 0.002 0.000 0.225 70 S C 2.082 176.710 174.600 0.047 0.000 1.030 70 S CA 1.308 59.525 58.200 0.029 0.000 0.999 70 S CB -0.264 62.937 63.200 0.002 0.000 0.844 70 S HN 0.478 nan 8.310 nan 0.000 0.459 71 c N 0.811 119.472 118.600 0.102 0.000 2.425 71 c HA 0.011 4.582 4.570 0.002 0.000 0.277 71 c C 2.630 176.847 174.090 0.211 0.000 1.280 71 c CA 0.800 57.228 56.329 0.165 0.000 1.744 71 c CB -1.378 41.303 42.510 0.287 0.000 1.989 71 c HN 0.521 nan 8.230 nan 0.000 0.491 72 V N 1.220 121.238 119.914 0.173 0.000 2.343 72 V HA -0.198 3.924 4.120 0.002 0.000 0.247 72 V C 2.113 178.274 176.094 0.112 0.000 1.051 72 V CA 2.246 64.638 62.300 0.153 0.000 1.036 72 V CB -0.668 31.216 31.823 0.102 0.000 0.654 72 V HN 0.488 nan 8.190 nan 0.000 0.451 73 D N -0.331 120.109 120.400 0.066 0.000 2.117 73 D HA -0.139 4.502 4.640 0.002 0.000 0.197 73 D C 2.270 178.573 176.300 0.004 0.000 0.987 73 D CA 1.035 55.054 54.000 0.032 0.000 0.829 73 D CB -0.216 40.593 40.800 0.016 0.000 0.961 73 D HN 0.408 nan 8.370 nan 0.000 0.460 74 E N -0.066 120.112 120.200 -0.037 0.000 2.110 74 E HA -0.149 4.202 4.350 0.002 0.000 0.193 74 E C 2.227 178.705 176.600 -0.203 0.000 0.988 74 E CA 0.663 56.974 56.400 -0.149 0.000 0.804 74 E CB -0.414 29.139 29.700 -0.245 0.000 0.745 74 E HN 0.519 nan 8.360 nan 0.000 0.458 75 Y N 1.423 121.730 120.300 0.011 0.000 2.263 75 Y HA -0.090 4.461 4.550 0.002 0.000 0.292 75 Y C 2.389 178.294 175.900 0.007 0.000 1.130 75 Y CA 0.998 59.102 58.100 0.007 0.000 1.179 75 Y CB 0.099 38.563 38.460 0.007 0.000 0.998 75 Y HN 0.089 nan 8.280 nan 0.000 0.532 76 E N -0.727 119.553 120.200 0.133 0.000 2.085 76 E HA -0.239 4.112 4.350 0.002 0.000 0.194 76 E C 2.319 178.951 176.600 0.054 0.000 0.994 76 E CA 1.466 57.915 56.400 0.082 0.000 0.801 76 E CB -0.257 29.478 29.700 0.059 0.000 0.743 76 E HN 0.221 nan 8.360 nan 0.000 0.453 77 S N 0.054 115.766 115.700 0.020 0.000 2.387 77 S HA -0.073 4.398 4.470 0.002 0.000 0.226 77 S C 2.035 176.641 174.600 0.010 0.000 1.026 77 S CA 0.925 59.129 58.200 0.007 0.000 0.972 77 S CB -0.058 63.132 63.200 -0.017 0.000 0.814 77 S HN 0.323 nan 8.310 nan 0.000 0.477 78 A N 1.361 124.180 122.820 -0.001 0.000 1.898 78 A HA 0.047 4.368 4.320 0.002 0.000 0.216 78 A C 2.065 179.688 177.584 0.064 0.000 1.181 78 A CA 1.338 53.382 52.037 0.012 0.000 0.620 78 A CB -0.726 18.263 19.000 -0.019 0.000 0.819 78 A HN 0.607 nan 8.150 nan 0.000 0.442 79 I N -0.223 120.402 120.570 0.092 0.000 2.226 79 I HA -0.225 3.947 4.170 0.002 0.000 0.245 79 I C 2.697 178.851 176.117 0.062 0.000 1.100 79 I CA 1.208 62.556 61.300 0.080 0.000 1.374 79 I CB -0.543 37.504 38.000 0.078 0.000 1.057 79 I HN 0.397 nan 8.210 nan 0.000 0.413 80 G N 0.687 109.520 108.800 0.054 0.000 2.440 80 G HA2 -0.254 3.707 3.960 0.002 0.000 0.218 80 G HA3 -0.254 3.707 3.960 0.002 0.000 0.218 80 G C 1.459 176.397 174.900 0.062 0.000 1.154 80 G CA 0.755 45.887 45.100 0.054 0.000 0.767 80 G HN 0.306 nan 8.290 nan 0.000 0.552 81 N N 0.478 119.209 118.700 0.052 0.000 2.166 81 N HA -0.022 4.719 4.740 0.002 0.000 0.186 81 N C 2.260 177.814 175.510 0.074 0.000 1.019 81 N CA 0.687 53.769 53.050 0.052 0.000 0.856 81 N CB -0.265 38.239 38.487 0.027 0.000 0.993 81 N HN 0.306 nan 8.380 nan 0.000 0.426 82 L N 1.202 122.470 121.223 0.075 0.000 2.217 82 L HA -0.056 4.286 4.340 0.002 0.000 0.211 82 L C 2.087 179.034 176.870 0.128 0.000 1.107 82 L CA 0.798 55.693 54.840 0.092 0.000 0.783 82 L CB -0.267 41.838 42.059 0.076 0.000 0.919 82 L HN 0.130 nan 8.230 nan 0.000 0.442 83 E N -0.063 120.207 120.200 0.116 0.000 2.051 83 E HA -0.211 4.140 4.350 0.002 0.000 0.192 83 E C 2.090 178.822 176.600 0.220 0.000 0.991 83 E CA 1.018 57.511 56.400 0.154 0.000 0.799 83 E CB 0.032 29.795 29.700 0.105 0.000 0.748 83 E HN 0.382 nan 8.360 nan 0.000 0.449 84 E N 0.468 120.770 120.200 0.170 0.000 2.106 84 E HA -0.138 4.213 4.350 0.002 0.000 0.192 84 E C 2.036 178.789 176.600 0.254 0.000 0.984 84 E CA 0.899 57.419 56.400 0.200 0.000 0.806 84 E CB -0.247 29.559 29.700 0.178 0.000 0.750 84 E HN 0.238 nan 8.360 nan 0.000 0.458 85 A N 1.192 124.132 122.820 0.200 0.000 1.883 85 A HA -0.205 4.116 4.320 0.002 0.000 0.217 85 A C 2.107 179.812 177.584 0.201 0.000 1.186 85 A CA 1.514 53.659 52.037 0.181 0.000 0.624 85 A CB -0.925 18.154 19.000 0.133 0.000 0.822 85 A HN 0.316 nan 8.150 nan 0.000 0.444 86 F N 1.316 121.307 119.950 0.068 0.000 2.065 86 F HA -0.223 4.305 4.527 0.002 0.000 0.298 86 F C 2.198 178.013 175.800 0.025 0.000 1.112 86 F CA 2.312 60.339 58.000 0.045 0.000 1.212 86 F CB -0.326 38.694 39.000 0.034 0.000 0.975 86 F HN 0.276 nan 8.300 nan 0.000 0.476 87 E N -0.196 119.892 120.200 -0.187 0.000 2.097 87 E HA -0.246 4.105 4.350 0.002 0.000 0.196 87 E C 2.271 178.614 176.600 -0.428 0.000 1.000 87 E CA 1.798 57.961 56.400 -0.395 0.000 0.804 87 E CB -0.867 28.686 29.700 -0.244 0.000 0.740 87 E HN 0.654 nan 8.360 nan 0.000 0.454 88 H N -0.006 118.996 119.070 -0.112 0.000 2.395 88 H HA -0.038 4.519 4.556 0.002 0.000 0.299 88 H C 2.316 177.589 175.328 -0.092 0.000 1.070 88 H CA 0.743 56.742 56.048 -0.081 0.000 1.356 88 H CB -0.179 29.563 29.762 -0.034 0.000 1.401 88 H HN 0.067 nan 8.280 nan 0.000 0.524 89 L N 1.400 122.623 121.223 0.001 0.000 2.081 89 L HA -0.137 4.204 4.340 0.002 0.000 0.212 89 L C 2.517 179.324 176.870 -0.105 0.000 1.080 89 L CA 1.802 56.627 54.840 -0.025 0.000 0.754 89 L CB -0.750 41.322 42.059 0.022 0.000 0.893 89 L HN 0.158 nan 8.230 nan 0.000 0.433 90 A N -1.857 120.809 122.820 -0.257 0.000 1.972 90 A HA -0.194 4.127 4.320 0.002 0.000 0.219 90 A C 2.456 179.940 177.584 -0.167 0.000 1.169 90 A CA 1.669 53.539 52.037 -0.278 0.000 0.635 90 A CB -0.898 17.806 19.000 -0.493 0.000 0.810 90 A HN 0.512 nan 8.150 nan 0.000 0.446 91 S N -1.390 114.220 115.700 -0.150 0.000 2.603 91 S HA 0.307 4.778 4.470 0.002 0.000 0.220 91 S C 1.347 175.920 174.600 -0.045 0.000 0.967 91 S CA 1.216 59.360 58.200 -0.094 0.000 0.920 91 S CB -0.629 62.515 63.200 -0.094 0.000 0.773 91 S HN 1.820 nan 8.310 nan 0.000 0.529 92 G N 1.536 110.317 108.800 -0.031 0.000 2.148 92 G HA2 -0.255 3.706 3.960 0.002 0.000 0.254 92 G HA3 -0.255 3.706 3.960 0.002 0.000 0.254 92 G C -0.125 174.782 174.900 0.012 0.000 0.981 92 G CA 0.333 45.429 45.100 -0.007 0.000 0.670 92 G HN 0.637 nan 8.290 nan 0.000 0.528 93 D N 0.536 120.954 120.400 0.030 0.000 2.483 93 D HA 0.493 5.134 4.640 0.002 0.000 0.220 93 D C 1.683 178.011 176.300 0.048 0.000 1.173 93 D CA 0.478 54.510 54.000 0.053 0.000 0.964 93 D CB 0.029 40.901 40.800 0.119 0.000 1.046 93 D HN 0.180 nan 8.370 nan 0.000 0.517 94 G N 2.974 111.790 108.800 0.027 0.000 2.418 94 G HA2 -0.306 3.655 3.960 0.002 0.000 0.217 94 G HA3 -0.306 3.655 3.960 0.002 0.000 0.217 94 G C 1.282 176.187 174.900 0.008 0.000 1.158 94 G CA 0.807 45.919 45.100 0.022 0.000 0.771 94 G HN 0.502 nan 8.290 nan 0.000 0.545 95 M N 1.869 121.466 119.600 -0.006 0.000 2.213 95 M HA 0.140 4.621 4.480 0.002 0.000 0.263 95 M C 2.351 178.615 176.300 -0.059 0.000 1.062 95 M CA 1.707 56.992 55.300 -0.025 0.000 1.105 95 M CB -0.713 31.871 32.600 -0.026 0.000 1.385 95 M HN 0.103 nan 8.290 nan 0.000 0.417 96 G N -0.074 108.672 108.800 -0.089 0.000 2.394 96 G HA2 -0.210 3.751 3.960 0.002 0.000 0.214 96 G HA3 -0.210 3.751 3.960 0.002 0.000 0.214 96 G C 1.622 176.431 174.900 -0.151 0.000 1.176 96 G CA 0.870 45.817 45.100 -0.256 0.000 0.786 96 G HN 0.558 nan 8.290 nan 0.000 0.533 97 M N 0.672 120.269 119.600 -0.004 0.000 2.080 97 M HA -0.122 4.359 4.480 0.002 0.000 0.260 97 M C 2.342 178.647 176.300 0.009 0.000 1.068 97 M CA 1.873 57.197 55.300 0.040 0.000 1.109 97 M CB -0.335 32.303 32.600 0.063 0.000 1.342 97 M HN 0.306 nan 8.290 nan 0.000 0.405 98 N N 0.430 119.125 118.700 -0.007 0.000 2.120 98 N HA -0.220 4.521 4.740 0.002 0.000 0.188 98 N C 1.862 177.359 175.510 -0.022 0.000 1.024 98 N CA 1.848 54.892 53.050 -0.009 0.000 0.852 98 N CB -0.287 38.194 38.487 -0.011 0.000 1.003 98 N HN 0.526 nan 8.380 nan 0.000 0.424 99 M N 0.675 120.249 119.600 -0.045 0.000 2.117 99 M HA -0.130 4.351 4.480 0.002 0.000 0.262 99 M C 1.646 177.922 176.300 -0.039 0.000 1.065 99 M CA 1.410 56.679 55.300 -0.051 0.000 1.114 99 M CB 0.050 32.601 32.600 -0.082 0.000 1.361 99 M HN -0.059 nan 8.290 nan 0.000 0.408 100 K N -0.243 120.134 120.400 -0.037 0.000 2.103 100 K HA -0.015 4.307 4.320 0.002 0.000 0.204 100 K C 1.917 178.522 176.600 0.007 0.000 1.052 100 K CA 1.066 57.348 56.287 -0.008 0.000 0.945 100 K CB -0.661 31.850 32.500 0.019 0.000 0.722 100 K HN 0.315 nan 8.250 nan 0.000 0.443 101 V N 1.403 121.324 119.914 0.012 0.000 2.407 101 V HA -0.199 3.922 4.120 0.002 0.000 0.248 101 V C 2.265 178.355 176.094 -0.005 0.000 1.055 101 V CA 1.661 63.968 62.300 0.012 0.000 1.049 101 V CB -0.454 31.380 31.823 0.019 0.000 0.662 101 V HN 0.235 nan 8.190 nan 0.000 0.455 102 S N 0.174 115.866 115.700 -0.013 0.000 2.370 102 S HA -0.216 4.255 4.470 0.002 0.000 0.226 102 S C 2.213 176.797 174.600 -0.027 0.000 1.033 102 S CA 1.545 59.732 58.200 -0.022 0.000 1.011 102 S CB -0.466 62.720 63.200 -0.023 0.000 0.852 102 S HN 0.670 nan 8.310 nan 0.000 0.457 103 A N 1.380 124.185 122.820 -0.024 0.000 1.898 103 A HA 0.140 4.461 4.320 0.002 0.000 0.216 103 A C 2.350 179.912 177.584 -0.036 0.000 1.181 103 A CA 1.659 53.679 52.037 -0.029 0.000 0.620 103 A CB -1.051 17.935 19.000 -0.022 0.000 0.819 103 A HN 0.515 nan 8.150 nan 0.000 0.442 104 A N -0.227 122.578 122.820 -0.024 0.000 1.902 104 A HA -0.104 4.217 4.320 0.002 0.000 0.217 104 A C 2.211 179.764 177.584 -0.052 0.000 1.181 104 A CA 1.549 53.569 52.037 -0.028 0.000 0.623 104 A CB -0.694 18.309 19.000 0.006 0.000 0.818 104 A HN 0.633 nan 8.150 nan 0.000 0.443 105 L N -0.502 120.695 121.223 -0.042 0.000 2.042 105 L HA -0.248 4.093 4.340 0.002 0.000 0.210 105 L C 1.885 178.712 176.870 -0.071 0.000 1.076 105 L CA 2.294 57.102 54.840 -0.052 0.000 0.749 105 L CB -0.425 41.608 42.059 -0.044 0.000 0.893 105 L HN 0.314 nan 8.230 nan 0.000 0.432 106 D N -0.199 120.160 120.400 -0.068 0.000 2.178 106 D HA -0.142 4.499 4.640 0.002 0.000 0.201 106 D C 2.035 178.270 176.300 -0.109 0.000 0.980 106 D CA 1.266 55.222 54.000 -0.074 0.000 0.842 106 D CB -0.361 40.404 40.800 -0.060 0.000 0.948 106 D HN 0.532 nan 8.370 nan 0.000 0.472 107 G N 0.563 109.277 108.800 -0.144 0.000 2.421 107 G HA2 -0.188 3.773 3.960 0.002 0.000 0.216 107 G HA3 -0.188 3.773 3.960 0.002 0.000 0.216 107 G C 1.711 176.401 174.900 -0.349 0.000 1.171 107 G CA 1.169 46.122 45.100 -0.245 0.000 0.775 107 G HN 0.385 nan 8.290 nan 0.000 0.543 108 A N 0.661 123.305 122.820 -0.293 0.000 1.902 108 A HA -0.080 4.242 4.320 0.002 0.000 0.217 108 A C 2.133 179.653 177.584 -0.106 0.000 1.181 108 A CA 2.185 54.102 52.037 -0.201 0.000 0.623 108 A CB -0.506 18.474 19.000 -0.033 0.000 0.818 108 A HN 0.300 nan 8.150 nan 0.000 0.443 109 D N -1.000 119.345 120.400 -0.092 0.000 2.144 109 D HA -0.076 4.565 4.640 0.002 0.000 0.200 109 D C 1.998 178.262 176.300 -0.061 0.000 0.978 109 D CA 1.702 55.664 54.000 -0.062 0.000 0.833 109 D CB -0.187 40.579 40.800 -0.058 0.000 0.961 109 D HN 0.378 nan 8.370 nan 0.000 0.470 110 T N -0.629 113.874 114.554 -0.085 0.000 2.777 110 T HA -0.153 4.198 4.350 0.002 0.000 0.266 110 T C 2.171 176.834 174.700 -0.061 0.000 1.040 110 T CA 1.122 63.178 62.100 -0.073 0.000 1.141 110 T CB -0.643 68.173 68.868 -0.087 0.000 0.868 110 T HN 0.284 nan 8.240 nan 0.000 0.444 111 c N 1.191 119.741 118.600 -0.084 0.000 2.398 111 c HA -0.060 4.511 4.570 0.002 0.000 0.276 111 c C 2.578 176.685 174.090 0.027 0.000 1.222 111 c CA 0.649 56.972 56.329 -0.011 0.000 1.746 111 c CB -1.534 40.992 42.510 0.027 0.000 2.039 111 c HN 0.531 nan 8.230 nan 0.000 0.470 112 L N 0.629 121.861 121.223 0.015 0.000 1.970 112 L HA -0.151 4.190 4.340 0.002 0.000 0.212 112 L C 2.429 179.300 176.870 0.002 0.000 1.071 112 L CA 2.403 57.255 54.840 0.019 0.000 0.751 112 L CB -1.007 41.055 42.059 0.005 0.000 0.889 112 L HN 0.390 nan 8.230 nan 0.000 0.432 113 D N 0.077 120.466 120.400 -0.018 0.000 2.192 113 D HA -0.291 4.350 4.640 0.002 0.000 0.189 113 D C 1.699 177.986 176.300 -0.022 0.000 1.007 113 D CA 1.967 55.954 54.000 -0.021 0.000 0.859 113 D CB -0.035 40.749 40.800 -0.027 0.000 0.936 113 D HN 0.261 nan 8.370 nan 0.000 0.447 114 D N -0.910 119.475 120.400 -0.025 0.000 2.218 114 D HA -0.102 4.539 4.640 0.002 0.000 0.204 114 D C 1.963 178.229 176.300 -0.058 0.000 0.976 114 D CA 1.264 55.241 54.000 -0.037 0.000 0.853 114 D CB 0.063 40.846 40.800 -0.029 0.000 0.939 114 D HN 0.424 nan 8.370 nan 0.000 0.481 115 V N -1.069 118.823 119.914 -0.037 0.000 3.621 115 V HA 0.102 4.223 4.120 0.002 0.000 0.285 115 V C 1.906 177.980 176.094 -0.033 0.000 1.346 115 V CA 0.187 62.454 62.300 -0.055 0.000 1.104 115 V CB -0.161 31.672 31.823 0.017 0.000 0.913 115 V HN 0.037 nan 8.190 nan 0.000 0.432 116 K N 0.504 120.890 120.400 -0.024 0.000 2.148 116 K HA -0.032 4.289 4.320 0.002 0.000 0.204 116 K C 1.929 178.517 176.600 -0.021 0.000 1.050 116 K CA 0.967 57.245 56.287 -0.015 0.000 0.942 116 K CB -0.245 32.246 32.500 -0.014 0.000 0.724 116 K HN 0.306 nan 8.250 nan 0.000 0.446 117 R N 1.117 121.598 120.500 -0.032 0.000 2.310 117 R HA 0.249 4.590 4.340 0.002 0.000 0.202 117 R C 0.302 176.580 176.300 -0.037 0.000 0.933 117 R CA 0.022 56.103 56.100 -0.031 0.000 1.054 117 R CB -0.272 30.008 30.300 -0.034 0.000 0.985 117 R HN 0.263 nan 8.270 nan 0.000 0.489 118 L N 1.153 122.349 121.223 -0.046 0.000 2.410 118 L HA 0.142 4.483 4.340 0.002 0.000 0.273 118 L C 1.877 178.736 176.870 -0.018 0.000 1.152 118 L CA -0.333 54.480 54.840 -0.046 0.000 0.855 118 L CB 0.680 42.694 42.059 -0.074 0.000 1.129 118 L HN -0.161 nan 8.230 nan 0.000 0.463 119 R N 1.550 122.043 120.500 -0.013 0.000 2.081 119 R HA -0.039 4.302 4.340 0.002 0.000 0.235 119 R C 0.428 176.733 176.300 0.009 0.000 1.131 119 R CA 1.019 57.118 56.100 -0.002 0.000 0.960 119 R CB 0.088 30.387 30.300 -0.002 0.000 0.856 119 R HN 0.614 nan 8.270 nan 0.000 0.436 120 S N -1.011 114.699 115.700 0.017 0.000 2.571 120 S HA 0.635 5.106 4.470 0.002 0.000 0.284 120 S C -1.836 172.800 174.600 0.061 0.000 1.128 120 S CA -0.637 57.583 58.200 0.034 0.000 0.970 120 S CB 1.458 64.679 63.200 0.034 0.000 1.039 120 S HN 0.017 nan 8.310 nan 0.000 0.485 121 V N 3.338 123.299 119.914 0.079 0.000 2.962 121 V HA 0.534 4.655 4.120 0.002 0.000 0.313 121 V C -0.950 175.223 176.094 0.132 0.000 1.099 121 V CA -0.976 61.409 62.300 0.140 0.000 0.971 121 V CB 2.231 34.121 31.823 0.112 0.000 1.028 121 V HN 0.996 nan 8.190 nan 0.000 0.430 122 D N 2.548 123.054 120.400 0.176 0.000 2.358 122 D HA 0.168 4.809 4.640 0.002 0.000 0.258 122 D C 1.375 177.698 176.300 0.039 0.000 1.223 122 D CA 0.864 54.893 54.000 0.048 0.000 0.886 122 D CB 1.382 42.130 40.800 -0.086 0.000 1.120 122 D HN 0.712 nan 8.370 nan 0.000 0.482 123 S N 1.949 117.663 115.700 0.022 0.000 2.402 123 S HA -0.229 4.242 4.470 0.002 0.000 0.229 123 S C 2.017 176.622 174.600 0.009 0.000 1.021 123 S CA 1.089 59.302 58.200 0.021 0.000 0.974 123 S CB -0.495 62.715 63.200 0.017 0.000 0.800 123 S HN 0.514 nan 8.310 nan 0.000 0.484 124 S N 1.615 117.307 115.700 -0.012 0.000 2.383 124 S HA -0.033 4.438 4.470 0.002 0.000 0.227 124 S C 1.842 176.423 174.600 -0.032 0.000 1.026 124 S CA 0.965 59.150 58.200 -0.026 0.000 0.981 124 S CB -1.011 62.162 63.200 -0.044 0.000 0.818 124 S HN 0.373 nan 8.310 nan 0.000 0.472 125 V N 1.739 121.633 119.914 -0.034 0.000 2.295 125 V HA -0.128 3.993 4.120 0.002 0.000 0.246 125 V C 2.717 178.840 176.094 0.049 0.000 1.049 125 V CA 1.754 64.051 62.300 -0.005 0.000 1.024 125 V CB -0.820 31.015 31.823 0.021 0.000 0.648 125 V HN 0.475 nan 8.190 nan 0.000 0.447 126 V N 0.587 120.535 119.914 0.057 0.000 2.358 126 V HA -0.206 3.915 4.120 0.002 0.000 0.246 126 V C 2.305 178.417 176.094 0.031 0.000 1.047 126 V CA 2.108 64.441 62.300 0.056 0.000 1.035 126 V CB -0.812 31.041 31.823 0.050 0.000 0.658 126 V HN 0.553 nan 8.190 nan 0.000 0.452 127 N N 0.640 119.351 118.700 0.019 0.000 2.171 127 N HA -0.100 4.642 4.740 0.002 0.000 0.184 127 N C 1.675 177.185 175.510 0.002 0.000 1.021 127 N CA 1.238 54.295 53.050 0.012 0.000 0.854 127 N CB -0.600 37.898 38.487 0.019 0.000 0.994 127 N HN 0.412 nan 8.380 nan 0.000 0.426 128 N N 0.494 119.191 118.700 -0.004 0.000 2.166 128 N HA -0.031 4.710 4.740 0.002 0.000 0.186 128 N C 1.649 177.161 175.510 0.003 0.000 1.019 128 N CA 0.736 53.774 53.050 -0.020 0.000 0.856 128 N CB -0.389 38.056 38.487 -0.070 0.000 0.993 128 N HN 0.101 nan 8.380 nan 0.000 0.426 129 S N 0.743 116.475 115.700 0.053 0.000 2.368 129 S HA -0.039 4.433 4.470 0.002 0.000 0.225 129 S C 1.734 176.344 174.600 0.017 0.000 1.030 129 S CA 0.979 59.252 58.200 0.122 0.000 0.999 129 S CB -0.015 63.279 63.200 0.157 0.000 0.844 129 S HN 0.372 nan 8.310 nan 0.000 0.459 130 K N 0.585 120.969 120.400 -0.027 0.000 2.057 130 K HA -0.055 4.266 4.320 0.002 0.000 0.207 130 K C 2.317 178.785 176.600 -0.220 0.000 1.049 130 K CA 1.552 57.779 56.287 -0.100 0.000 0.931 130 K CB -0.471 31.980 32.500 -0.082 0.000 0.714 130 K HN 0.243 nan 8.250 nan 0.000 0.440 131 T N 1.645 116.078 114.554 -0.202 0.000 2.746 131 T HA -0.101 4.250 4.350 0.002 0.000 0.267 131 T C 1.896 176.421 174.700 -0.291 0.000 1.039 131 T CA 1.159 63.064 62.100 -0.325 0.000 1.142 131 T CB -0.153 68.683 68.868 -0.053 0.000 0.866 131 T HN 0.131 nan 8.240 nan 0.000 0.444 132 I N 0.651 121.149 120.570 -0.120 0.000 2.315 132 I HA -0.123 4.048 4.170 0.002 0.000 0.248 132 I C 2.550 178.605 176.117 -0.104 0.000 1.117 132 I CA 1.129 62.391 61.300 -0.062 0.000 1.404 132 I CB -0.260 37.784 38.000 0.073 0.000 1.071 132 I HN 0.174 nan 8.210 nan 0.000 0.419 133 K N 1.077 121.406 120.400 -0.118 0.000 2.063 133 K HA -0.223 4.099 4.320 0.002 0.000 0.208 133 K C 1.944 178.433 176.600 -0.185 0.000 1.048 133 K CA 1.759 57.972 56.287 -0.124 0.000 0.928 133 K CB -0.021 32.414 32.500 -0.108 0.000 0.713 133 K HN 0.245 nan 8.250 nan 0.000 0.442 134 N N 0.904 119.405 118.700 -0.332 0.000 2.120 134 N HA -0.141 4.600 4.740 0.002 0.000 0.188 134 N C 1.896 177.236 175.510 -0.284 0.000 1.024 134 N CA 1.165 53.959 53.050 -0.426 0.000 0.852 134 N CB -0.269 37.605 38.487 -1.021 0.000 1.003 134 N HN 0.198 nan 8.380 nan 0.000 0.424 135 L N 0.267 121.314 121.223 -0.293 0.000 2.046 135 L HA -0.172 4.169 4.340 0.002 0.000 0.208 135 L C 2.430 179.235 176.870 -0.107 0.000 1.077 135 L CA 0.885 55.611 54.840 -0.191 0.000 0.747 135 L CB -0.456 41.488 42.059 -0.193 0.000 0.896 135 L HN 0.202 nan 8.230 nan 0.000 0.432 136 C N -0.039 119.210 119.300 -0.086 0.000 2.413 136 C HA -0.120 4.341 4.460 0.002 0.000 0.277 136 C C 2.906 177.875 174.990 -0.035 0.000 1.265 136 C CA 0.818 59.811 59.018 -0.043 0.000 1.752 136 C CB -1.652 26.066 27.740 -0.036 0.000 1.998 136 C HN 0.718 nan 8.230 nan 0.000 0.489 137 G N 0.562 109.331 108.800 -0.052 0.000 2.440 137 G HA2 -0.182 3.779 3.960 0.002 0.000 0.218 137 G HA3 -0.182 3.779 3.960 0.002 0.000 0.218 137 G C 1.456 176.354 174.900 -0.002 0.000 1.154 137 G CA 0.856 45.938 45.100 -0.030 0.000 0.767 137 G HN 0.551 nan 8.290 nan 0.000 0.552 138 I N 1.328 121.901 120.570 0.005 0.000 2.179 138 I HA -0.157 4.014 4.170 0.002 0.000 0.242 138 I C 3.275 179.420 176.117 0.047 0.000 1.088 138 I CA 1.011 62.338 61.300 0.044 0.000 1.357 138 I CB -0.223 37.818 38.000 0.069 0.000 1.051 138 I HN 0.237 nan 8.210 nan 0.000 0.409 139 A N 0.783 123.623 122.820 0.033 0.000 1.972 139 A HA -0.128 4.194 4.320 0.002 0.000 0.219 139 A C 2.299 179.903 177.584 0.034 0.000 1.169 139 A CA 1.288 53.352 52.037 0.045 0.000 0.635 139 A CB -0.744 18.281 19.000 0.041 0.000 0.810 139 A HN 0.389 nan 8.150 nan 0.000 0.446 140 L N -0.700 120.535 121.223 0.019 0.000 2.093 140 L HA -0.140 4.201 4.340 0.002 0.000 0.208 140 L C 2.482 179.362 176.870 0.017 0.000 1.085 140 L CA 0.943 55.791 54.840 0.013 0.000 0.755 140 L CB -0.504 41.556 42.059 0.002 0.000 0.904 140 L HN 0.247 nan 8.230 nan 0.000 0.435 141 V N 0.133 120.060 119.914 0.022 0.000 2.358 141 V HA -0.264 3.858 4.120 0.002 0.000 0.246 141 V C 2.298 178.409 176.094 0.028 0.000 1.047 141 V CA 1.683 63.998 62.300 0.024 0.000 1.035 141 V CB -0.277 31.564 31.823 0.029 0.000 0.658 141 V HN 0.294 nan 8.190 nan 0.000 0.452 142 I N 1.173 121.765 120.570 0.038 0.000 2.142 142 I HA -0.239 3.932 4.170 0.002 0.000 0.240 142 I C 2.720 178.857 176.117 0.033 0.000 1.078 142 I CA 1.920 63.244 61.300 0.040 0.000 1.343 142 I CB -0.590 37.444 38.000 0.057 0.000 1.046 142 I HN 0.463 nan 8.210 nan 0.000 0.405 143 S N 0.553 116.272 115.700 0.033 0.000 2.399 143 S HA -0.236 4.235 4.470 0.002 0.000 0.231 143 S C 1.883 176.494 174.600 0.018 0.000 1.022 143 S CA 1.428 59.644 58.200 0.028 0.000 0.983 143 S CB -0.892 62.325 63.200 0.028 0.000 0.803 143 S HN 0.510 nan 8.310 nan 0.000 0.480 144 N N 1.401 120.110 118.700 0.015 0.000 2.205 144 N HA -0.067 4.674 4.740 0.002 0.000 0.186 144 N C 1.589 177.105 175.510 0.010 0.000 1.015 144 N CA 1.507 54.563 53.050 0.009 0.000 0.862 144 N CB -0.218 38.274 38.487 0.008 0.000 0.986 144 N HN 0.523 nan 8.380 nan 0.000 0.429 145 M N 0.554 120.162 119.600 0.013 0.000 2.556 145 M HA 0.139 4.620 4.480 0.002 0.000 0.245 145 M C 0.298 176.604 176.300 0.012 0.000 1.128 145 M CA 0.046 55.353 55.300 0.012 0.000 1.069 145 M CB 0.311 32.919 32.600 0.013 0.000 1.469 145 M HN 0.012 nan 8.290 nan 0.000 0.494 146 L N 1.433 122.664 121.223 0.014 0.000 2.461 146 L HA 0.163 4.504 4.340 0.002 0.000 0.272 146 L C -1.914 174.962 176.870 0.009 0.000 1.197 146 L CA -1.850 52.998 54.840 0.013 0.000 0.836 146 L CB -0.289 41.780 42.059 0.017 0.000 1.105 146 L HN -0.151 nan 8.230 nan 0.000 0.477 147 P HA 0.052 nan 4.420 nan 0.000 0.267 147 P C -1.104 176.199 177.300 0.006 0.000 1.200 147 P CA -0.110 62.993 63.100 0.006 0.000 0.772 147 P CB 0.420 32.123 31.700 0.005 0.000 0.855 148 R N 2.757 123.260 120.500 0.004 0.000 2.267 148 R HA 0.223 4.564 4.340 0.002 0.000 0.319 148 R C 0.484 176.786 176.300 0.004 0.000 1.067 148 R CA -0.265 55.837 56.100 0.004 0.000 0.936 148 R CB -0.667 29.634 30.300 0.002 0.000 1.006 148 R HN 0.458 nan 8.270 nan 0.000 0.452 149 N N 0.000 118.703 118.700 0.005 0.000 1.763 149 N HA 0.000 4.741 4.740 0.002 0.000 0.220 149 N CA 0.000 53.053 53.050 0.004 0.000 0.885 149 N CB 0.000 38.490 38.487 0.004 0.000 1.341 149 N HN 0.000 nan 8.380 nan 0.000 0.667