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 1f75_1_B DATA FIRST_RESID 19 DATA SEQUENCE QIPKHIAIIM DGNGRWAKQK KMPRIKGHYE GMQTVRKITR YASDLGVKYL DATA SEQUENCE TLYAFXXXXX XXXXXXXNYL MKLPGDFLNT FLPELIEKNV KVETIGFIDD DATA SEQUENCE LPDHTKKAVL EAKEKTKHNT GLTLVFALNY GGRKEIISAV QLIAERYKSG DATA SEQUENCE EISLDEISET HFNEYLFTAN MPDPELLIRT SGEERLSNFL IWQCSYSEFV DATA SEQUENCE FIDEFWPDFN EESLAQCISI YQNR 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 176.069 176.000 0.115 0.000 1.003 19 Q CA 0.000 55.840 55.803 0.062 0.000 1.022 19 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 20 I N 4.302 124.923 120.570 0.084 0.000 2.395 20 I HA 0.366 4.537 4.170 0.002 0.000 0.289 20 I C -2.076 174.087 176.117 0.077 0.000 1.023 20 I CA -1.719 59.626 61.300 0.075 0.000 1.350 20 I CB 0.633 38.644 38.000 0.019 0.000 1.409 20 I HN 0.267 nan 8.210 nan 0.000 0.507 21 P HA 0.169 nan 4.420 nan 0.000 0.268 21 P C 0.391 177.702 177.300 0.018 0.000 1.204 21 P CA -0.182 62.898 63.100 -0.034 0.000 0.768 21 P CB 0.804 32.363 31.700 -0.235 0.000 0.842 22 K N 0.549 120.985 120.400 0.061 0.000 2.186 22 K HA -0.043 4.278 4.320 0.002 0.000 0.202 22 K C 0.586 177.311 176.600 0.208 0.000 1.052 22 K CA 0.835 57.194 56.287 0.119 0.000 0.965 22 K CB 0.043 32.626 32.500 0.139 0.000 0.746 22 K HN 0.595 nan 8.250 nan 0.000 0.457 23 H N -0.171 118.924 119.070 0.041 0.000 2.744 23 H HA 0.378 4.935 4.556 0.002 0.000 0.339 23 H C -1.384 173.930 175.328 -0.023 0.000 1.004 23 H CA -0.690 55.387 56.048 0.048 0.000 1.257 23 H CB 0.905 30.665 29.762 -0.004 0.000 1.552 23 H HN -0.098 nan 8.280 nan 0.000 0.522 24 I N 4.212 124.946 120.570 0.273 0.000 2.433 24 I HA 0.479 4.650 4.170 0.002 0.000 0.292 24 I C -0.420 175.757 176.117 0.101 0.000 1.001 24 I CA -0.673 60.669 61.300 0.069 0.000 1.119 24 I CB 1.764 39.801 38.000 0.062 0.000 1.289 24 I HN 0.570 nan 8.210 nan 0.000 0.438 25 A N 7.761 130.573 122.820 -0.014 0.000 2.342 25 A HA 0.900 5.221 4.320 0.002 0.000 0.323 25 A C -0.764 176.871 177.584 0.084 0.000 1.125 25 A CA -0.482 51.594 52.037 0.065 0.000 0.785 25 A CB 0.967 19.978 19.000 0.017 0.000 1.221 25 A HN 0.667 nan 8.150 nan 0.000 0.463 26 I N 2.591 123.192 120.570 0.052 0.000 2.499 26 I HA 0.326 4.497 4.170 0.002 0.000 0.288 26 I C -0.874 175.122 176.117 -0.201 0.000 1.048 26 I CA -0.286 60.963 61.300 -0.085 0.000 1.062 26 I CB 2.029 39.910 38.000 -0.198 0.000 1.238 26 I HN 0.501 nan 8.210 nan 0.000 0.426 27 I N 7.073 127.525 120.570 -0.197 0.000 2.291 27 I HA 0.292 4.463 4.170 0.002 0.000 0.290 27 I C 0.137 176.054 176.117 -0.334 0.000 1.050 27 I CA -0.339 60.783 61.300 -0.297 0.000 1.245 27 I CB 0.664 38.541 38.000 -0.206 0.000 1.405 27 I HN 0.496 nan 8.210 nan 0.000 0.478 28 M N 5.848 125.144 119.600 -0.507 0.000 2.300 28 M HA 0.702 5.183 4.480 0.002 0.000 0.348 28 M C -1.332 174.753 176.300 -0.358 0.000 1.151 28 M CA -0.273 54.654 55.300 -0.621 0.000 1.046 28 M CB 1.801 33.496 32.600 -1.509 0.000 1.647 28 M HN 0.455 nan 8.290 nan 0.000 0.451 29 D N 1.195 121.533 120.400 -0.103 0.000 2.769 29 D HA 0.479 5.120 4.640 0.002 0.000 0.309 29 D C 0.141 176.578 176.300 0.228 0.000 1.315 29 D CA 0.200 54.227 54.000 0.045 0.000 0.780 29 D CB 0.616 41.482 40.800 0.110 0.000 1.312 29 D HN 0.961 nan 8.370 nan 0.000 0.437 30 G N -0.248 108.673 108.800 0.201 0.000 2.138 30 G HA2 -0.264 3.697 3.960 0.002 0.000 0.193 30 G HA3 -0.264 3.697 3.960 0.002 0.000 0.193 30 G C 0.572 175.502 174.900 0.050 0.000 0.998 30 G CA 0.443 45.674 45.100 0.219 0.000 0.668 30 G HN 0.486 nan 8.290 nan 0.000 0.516 31 N N 0.583 119.342 118.700 0.098 0.000 2.216 31 N HA 0.049 4.790 4.740 0.002 0.000 0.183 31 N C 2.395 177.951 175.510 0.077 0.000 1.017 31 N CA 1.963 55.079 53.050 0.111 0.000 0.861 31 N CB -0.474 38.100 38.487 0.146 0.000 0.986 31 N HN 0.519 nan 8.380 nan 0.000 0.428 32 G N 0.561 109.360 108.800 -0.002 0.000 2.404 32 G HA2 -0.198 3.763 3.960 0.002 0.000 0.214 32 G HA3 -0.198 3.763 3.960 0.002 0.000 0.214 32 G C 1.614 176.451 174.900 -0.105 0.000 1.189 32 G CA 0.325 45.397 45.100 -0.048 0.000 0.789 32 G HN 0.214 nan 8.290 nan 0.000 0.533 33 R N -1.079 119.287 120.500 -0.224 0.000 2.105 33 R HA -0.117 4.224 4.340 0.002 0.000 0.239 33 R C 2.206 178.184 176.300 -0.536 0.000 1.135 33 R CA 1.333 57.188 56.100 -0.409 0.000 0.967 33 R CB -0.400 29.551 30.300 -0.583 0.000 0.861 33 R HN 0.559 nan 8.270 nan 0.000 0.442 34 W N 1.088 121.925 121.300 -0.771 0.000 2.335 34 W HA -0.229 4.432 4.660 0.001 0.000 0.311 34 W C 2.229 178.648 176.519 -0.166 0.000 1.213 34 W CA 2.028 59.115 57.345 -0.430 0.000 1.274 34 W CB -0.331 29.026 29.460 -0.172 0.000 1.148 34 W HN 0.097 nan 8.180 nan 0.000 0.498 35 A N 0.320 123.203 122.820 0.105 0.000 1.898 35 A HA -0.210 4.111 4.320 0.002 0.000 0.216 35 A C 2.042 179.531 177.584 -0.159 0.000 1.181 35 A CA 1.968 53.983 52.037 -0.037 0.000 0.620 35 A CB -1.028 18.044 19.000 0.120 0.000 0.819 35 A HN 0.393 nan 8.150 nan 0.000 0.442 36 K N -0.464 119.859 120.400 -0.128 0.000 2.032 36 K HA -0.265 4.056 4.320 0.002 0.000 0.209 36 K C 2.310 178.831 176.600 -0.132 0.000 1.048 36 K CA 1.951 58.169 56.287 -0.115 0.000 0.927 36 K CB -0.230 32.212 32.500 -0.097 0.000 0.712 36 K HN 0.615 nan 8.250 nan 0.000 0.441 37 Q N 0.004 119.707 119.800 -0.161 0.000 2.167 37 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 37 Q C 1.306 177.185 176.000 -0.202 0.000 0.970 37 Q CA 1.178 56.903 55.803 -0.130 0.000 0.855 37 Q CB 0.274 28.980 28.738 -0.053 0.000 0.911 37 Q HN 0.093 nan 8.270 nan 0.000 0.438 38 K N 0.600 120.787 120.400 -0.355 0.000 2.426 38 K HA 0.022 4.343 4.320 0.002 0.000 0.193 38 K C -0.114 176.329 176.600 -0.261 0.000 1.028 38 K CA 0.314 56.350 56.287 -0.419 0.000 1.047 38 K CB 0.353 32.343 32.500 -0.850 0.000 0.821 38 K HN 0.196 nan 8.250 nan 0.000 0.513 39 K N 0.525 120.811 120.400 -0.190 0.000 3.162 39 K HA -0.166 4.155 4.320 0.002 0.000 0.268 39 K C -0.382 176.156 176.600 -0.103 0.000 1.062 39 K CA 0.606 56.821 56.287 -0.120 0.000 0.769 39 K CB -1.315 31.130 32.500 -0.092 0.000 1.274 39 K HN 0.175 nan 8.250 nan 0.000 0.478 40 M N 0.292 119.827 119.600 -0.107 0.000 2.572 40 M HA 0.423 4.904 4.480 0.002 0.000 0.299 40 M C -2.162 174.128 176.300 -0.016 0.000 1.205 40 M CA -2.248 53.022 55.300 -0.050 0.000 0.876 40 M CB 1.899 34.477 32.600 -0.036 0.000 1.728 40 M HN -0.148 nan 8.290 nan 0.000 0.458 41 P HA 0.084 nan 4.420 nan 0.000 0.270 41 P C -0.326 176.976 177.300 0.003 0.000 1.227 41 P CA 0.136 63.234 63.100 -0.002 0.000 0.788 41 P CB 0.780 32.488 31.700 0.013 0.000 0.926 42 R N 0.567 121.016 120.500 -0.085 0.000 2.073 42 R HA -0.142 4.199 4.340 0.002 0.000 0.234 42 R C 2.250 178.494 176.300 -0.093 0.000 1.134 42 R CA 1.116 57.095 56.100 -0.202 0.000 0.952 42 R CB -0.864 29.107 30.300 -0.548 0.000 0.850 42 R HN 0.377 nan 8.270 nan 0.000 0.433 43 I N 1.782 122.357 120.570 0.008 0.000 2.399 43 I HA -0.298 3.873 4.170 0.002 0.000 0.254 43 I C 2.114 178.419 176.117 0.312 0.000 1.146 43 I CA 1.603 63.060 61.300 0.262 0.000 1.412 43 I CB -0.151 37.989 38.000 0.233 0.000 1.076 43 I HN -0.057 nan 8.210 nan 0.000 0.432 44 K N 0.669 121.208 120.400 0.232 0.000 2.097 44 K HA 0.010 4.331 4.320 0.002 0.000 0.205 44 K C 2.087 178.919 176.600 0.387 0.000 1.050 44 K CA 1.688 58.150 56.287 0.291 0.000 0.938 44 K CB -1.100 31.548 32.500 0.246 0.000 0.718 44 K HN 0.338 nan 8.250 nan 0.000 0.442 45 G N -0.918 108.103 108.800 0.367 0.000 2.421 45 G HA2 -0.258 3.703 3.960 0.002 0.000 0.217 45 G HA3 -0.258 3.703 3.960 0.002 0.000 0.217 45 G C 1.491 176.519 174.900 0.213 0.000 1.143 45 G CA 1.012 46.292 45.100 0.300 0.000 0.784 45 G HN 0.524 nan 8.290 nan 0.000 0.541 46 H N -0.854 118.346 119.070 0.216 0.000 2.353 46 H HA -0.117 4.440 4.556 0.001 0.000 0.300 46 H C 2.064 177.547 175.328 0.257 0.000 1.090 46 H CA 1.652 57.869 56.048 0.281 0.000 1.327 46 H CB -0.356 29.681 29.762 0.459 0.000 1.383 46 H HN 0.355 nan 8.280 nan 0.000 0.508 47 Y N 1.285 121.690 120.300 0.175 0.000 2.145 47 Y HA -0.170 4.381 4.550 0.001 0.000 0.286 47 Y C 2.193 178.108 175.900 0.025 0.000 1.145 47 Y CA 1.935 60.096 58.100 0.102 0.000 1.148 47 Y CB 0.007 38.556 38.460 0.149 0.000 0.981 47 Y HN 0.230 nan 8.280 nan 0.000 0.507 48 E N -0.166 120.040 120.200 0.010 0.000 2.106 48 E HA -0.113 4.238 4.350 0.002 0.000 0.192 48 E C 2.445 178.872 176.600 -0.288 0.000 0.984 48 E CA 0.985 57.251 56.400 -0.223 0.000 0.806 48 E CB -0.889 28.566 29.700 -0.409 0.000 0.750 48 E HN 0.638 nan 8.360 nan 0.000 0.458 49 G N 1.242 109.941 108.800 -0.168 0.000 2.446 49 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 49 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 49 G C 1.695 176.617 174.900 0.038 0.000 1.168 49 G CA 0.979 46.086 45.100 0.011 0.000 0.771 49 G HN 0.158 nan 8.290 nan 0.000 0.551 50 M N -0.002 119.564 119.600 -0.056 0.000 2.159 50 M HA -0.075 4.406 4.480 0.002 0.000 0.263 50 M C 2.784 179.036 176.300 -0.079 0.000 1.063 50 M CA 1.027 56.337 55.300 0.015 0.000 1.110 50 M CB -0.263 32.412 32.600 0.126 0.000 1.374 50 M HN 0.162 nan 8.290 nan 0.000 0.411 51 Q N -0.417 119.240 119.800 -0.237 0.000 2.170 51 Q HA -0.098 4.243 4.340 0.002 0.000 0.203 51 Q C 2.003 177.853 176.000 -0.251 0.000 0.976 51 Q CA 1.663 57.287 55.803 -0.299 0.000 0.858 51 Q CB -0.726 27.797 28.738 -0.357 0.000 0.907 51 Q HN 0.511 nan 8.270 nan 0.000 0.433 52 T N 0.796 115.183 114.554 -0.278 0.000 2.777 52 T HA -0.061 4.289 4.350 0.002 0.000 0.266 52 T C 2.110 176.714 174.700 -0.161 0.000 1.040 52 T CA 1.097 62.976 62.100 -0.368 0.000 1.141 52 T CB -0.172 68.184 68.868 -0.853 0.000 0.868 52 T HN 0.033 nan 8.240 nan 0.000 0.444 53 V N 1.630 121.538 119.914 -0.009 0.000 2.392 53 V HA -0.168 3.953 4.120 0.002 0.000 0.249 53 V C 2.678 178.696 176.094 -0.127 0.000 1.059 53 V CA 1.560 63.832 62.300 -0.047 0.000 1.051 53 V CB -0.606 30.924 31.823 -0.489 0.000 0.658 53 V HN 0.353 nan 8.190 nan 0.000 0.455 54 R N 0.254 120.702 120.500 -0.088 0.000 2.066 54 R HA -0.143 4.198 4.340 0.002 0.000 0.232 54 R C 2.411 178.694 176.300 -0.028 0.000 1.131 54 R CA 1.596 57.693 56.100 -0.004 0.000 0.955 54 R CB -0.137 30.004 30.300 -0.266 0.000 0.851 54 R HN 0.482 nan 8.270 nan 0.000 0.432 55 K N 0.067 120.422 120.400 -0.076 0.000 2.057 55 K HA -0.062 4.259 4.320 0.002 0.000 0.206 55 K C 2.046 178.657 176.600 0.019 0.000 1.050 55 K CA 0.960 57.212 56.287 -0.058 0.000 0.935 55 K CB -0.023 32.400 32.500 -0.129 0.000 0.715 55 K HN 0.150 nan 8.250 nan 0.000 0.439 56 I N 1.247 121.844 120.570 0.045 0.000 2.439 56 I HA -0.173 3.998 4.170 0.002 0.000 0.251 56 I C 2.035 178.246 176.117 0.156 0.000 1.139 56 I CA 1.494 62.890 61.300 0.160 0.000 1.438 56 I CB -1.260 36.900 38.000 0.266 0.000 1.085 56 I HN 0.155 nan 8.210 nan 0.000 0.427 57 T N 0.844 115.459 114.554 0.102 0.000 2.777 57 T HA -0.124 4.227 4.350 0.002 0.000 0.266 57 T C 2.096 176.848 174.700 0.086 0.000 1.040 57 T CA 1.134 63.286 62.100 0.087 0.000 1.141 57 T CB -0.108 68.828 68.868 0.113 0.000 0.868 57 T HN 0.302 nan 8.240 nan 0.000 0.444 58 R N -0.290 120.265 120.500 0.092 0.000 2.066 58 R HA -0.064 4.277 4.340 0.002 0.000 0.232 58 R C 2.342 178.712 176.300 0.117 0.000 1.131 58 R CA 1.329 57.480 56.100 0.085 0.000 0.955 58 R CB -0.505 29.837 30.300 0.070 0.000 0.851 58 R HN 0.385 nan 8.270 nan 0.000 0.432 59 Y N 1.429 121.727 120.300 -0.003 0.000 2.181 59 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 59 Y C 2.249 178.152 175.900 0.005 0.000 1.146 59 Y CA 1.082 59.178 58.100 -0.007 0.000 1.164 59 Y CB -0.525 37.922 38.460 -0.022 0.000 0.982 59 Y HN 0.049 nan 8.280 nan 0.000 0.515 60 A N -1.177 121.618 122.820 -0.041 0.000 1.902 60 A HA -0.195 4.126 4.320 0.002 0.000 0.217 60 A C 2.552 180.065 177.584 -0.117 0.000 1.181 60 A CA 1.923 53.885 52.037 -0.127 0.000 0.623 60 A CB -1.388 17.608 19.000 -0.007 0.000 0.818 60 A HN 0.486 nan 8.150 nan 0.000 0.443 61 S N -0.266 115.402 115.700 -0.055 0.000 2.356 61 S HA -0.193 4.278 4.470 0.002 0.000 0.223 61 S C 1.669 176.231 174.600 -0.063 0.000 1.032 61 S CA 1.758 59.929 58.200 -0.048 0.000 1.005 61 S CB -0.517 62.676 63.200 -0.012 0.000 0.867 61 S HN 0.578 nan 8.310 nan 0.000 0.449 62 D N 1.200 121.562 120.400 -0.063 0.000 2.144 62 D HA -0.024 4.617 4.640 0.002 0.000 0.199 62 D C 1.868 178.099 176.300 -0.115 0.000 0.984 62 D CA 0.788 54.753 54.000 -0.059 0.000 0.834 62 D CB -0.377 40.419 40.800 -0.005 0.000 0.955 62 D HN 0.397 nan 8.370 nan 0.000 0.465 63 L N -0.488 120.599 121.223 -0.226 0.000 2.275 63 L HA 0.011 4.352 4.340 0.002 0.000 0.215 63 L C 1.615 178.409 176.870 -0.127 0.000 1.119 63 L CA 0.943 55.642 54.840 -0.234 0.000 0.790 63 L CB -0.225 41.605 42.059 -0.381 0.000 0.919 63 L HN 0.208 nan 8.230 nan 0.000 0.443 64 G N -0.612 108.126 108.800 -0.102 0.000 2.163 64 G HA2 -0.222 3.739 3.960 0.002 0.000 0.213 64 G HA3 -0.222 3.739 3.960 0.002 0.000 0.213 64 G C 0.219 175.084 174.900 -0.059 0.000 0.991 64 G CA -0.068 44.993 45.100 -0.066 0.000 0.653 64 G HN 0.056 nan 8.290 nan 0.000 0.518 65 V N 1.309 121.181 119.914 -0.070 0.000 2.763 65 V HA 0.225 4.346 4.120 0.002 0.000 0.306 65 V C 1.552 177.606 176.094 -0.066 0.000 1.059 65 V CA 0.639 62.913 62.300 -0.043 0.000 1.138 65 V CB 1.385 33.186 31.823 -0.037 0.000 0.940 65 V HN 0.245 nan 8.190 nan 0.000 0.489 66 K N 2.651 123.019 120.400 -0.053 0.000 2.244 66 K HA 0.175 4.496 4.320 0.002 0.000 0.200 66 K C -0.326 175.999 176.600 -0.458 0.000 1.052 66 K CA 0.948 57.109 56.287 -0.210 0.000 0.980 66 K CB 0.295 32.721 32.500 -0.123 0.000 0.838 66 K HN 0.633 nan 8.250 nan 0.000 0.481 67 Y N -0.131 120.093 120.300 -0.126 0.000 2.442 67 Y HA 0.458 5.009 4.550 0.002 0.000 0.344 67 Y C -0.805 175.029 175.900 -0.111 0.000 0.976 67 Y CA -1.274 56.681 58.100 -0.242 0.000 1.040 67 Y CB 1.920 39.990 38.460 -0.649 0.000 1.228 67 Y HN -0.226 nan 8.280 nan 0.000 0.451 68 L N 2.953 124.205 121.223 0.048 0.000 2.446 68 L HA 0.617 4.958 4.340 0.002 0.000 0.268 68 L C -0.954 175.935 176.870 0.032 0.000 0.975 68 L CA -0.155 54.731 54.840 0.077 0.000 0.848 68 L CB 1.593 43.657 42.059 0.009 0.000 1.225 68 L HN 0.620 nan 8.230 nan 0.000 0.410 69 T N 6.180 120.819 114.554 0.142 0.000 2.767 69 T HA 0.620 4.971 4.350 0.002 0.000 0.284 69 T C -0.291 174.414 174.700 0.008 0.000 0.973 69 T CA -0.227 61.930 62.100 0.096 0.000 0.996 69 T CB 0.725 69.755 68.868 0.269 0.000 0.927 69 T HN 0.404 nan 8.240 nan 0.000 0.456 70 L N 3.628 124.756 121.223 -0.160 0.000 2.341 70 L HA 0.535 4.876 4.340 0.002 0.000 0.278 70 L C -1.192 175.616 176.870 -0.104 0.000 1.005 70 L CA -1.186 53.508 54.840 -0.242 0.000 0.818 70 L CB 1.457 43.226 42.059 -0.483 0.000 1.259 70 L HN 0.600 nan 8.230 nan 0.000 0.418 71 Y N 2.992 123.058 120.300 -0.389 0.000 2.363 71 Y HA 0.592 5.143 4.550 0.001 0.000 0.325 71 Y C -0.224 175.474 175.900 -0.336 0.000 0.984 71 Y CA -1.507 56.340 58.100 -0.421 0.000 1.248 71 Y CB 1.532 39.362 38.460 -1.050 0.000 1.116 71 Y HN 0.585 nan 8.280 nan 0.000 0.470 72 A N 7.296 129.918 122.820 -0.331 0.000 2.457 72 A HA 0.356 4.677 4.320 0.002 0.000 0.298 72 A C -0.692 176.581 177.584 -0.519 0.000 1.288 72 A CA -0.186 51.622 52.037 -0.381 0.000 0.956 72 A CB -0.872 18.018 19.000 -0.184 0.000 1.135 72 A HN 0.684 nan 8.150 nan 0.000 0.535 87 Y N 1.925 122.195 120.300 -0.050 0.000 2.262 87 Y HA 0.341 4.892 4.550 0.002 0.000 0.295 87 Y C 2.092 177.999 175.900 0.011 0.000 1.121 87 Y CA 0.737 58.795 58.100 -0.069 0.000 1.144 87 Y CB -0.005 38.410 38.460 -0.076 0.000 1.043 87 Y HN 0.210 nan 8.280 nan 0.000 0.528 88 L N 0.247 121.577 121.223 0.179 0.000 2.265 88 L HA -0.265 4.076 4.340 0.002 0.000 0.215 88 L C 2.233 179.134 176.870 0.051 0.000 1.117 88 L CA 1.645 56.550 54.840 0.109 0.000 0.782 88 L CB -1.130 40.931 42.059 0.004 0.000 0.914 88 L HN 0.442 nan 8.230 nan 0.000 0.441 89 M N -0.443 119.172 119.600 0.025 0.000 2.319 89 M HA -0.195 4.286 4.480 0.002 0.000 0.265 89 M C 1.792 178.094 176.300 0.004 0.000 1.068 89 M CA 1.527 56.828 55.300 0.002 0.000 1.118 89 M CB 0.073 32.666 32.600 -0.012 0.000 1.395 89 M HN 0.063 nan 8.290 nan 0.000 0.435 90 K N 0.168 120.574 120.400 0.010 0.000 2.284 90 K HA 0.069 4.390 4.320 0.002 0.000 0.198 90 K C 1.800 178.481 176.600 0.134 0.000 1.048 90 K CA 0.447 56.745 56.287 0.019 0.000 0.987 90 K CB -0.119 32.310 32.500 -0.119 0.000 0.800 90 K HN 0.290 nan 8.250 nan 0.000 0.486 91 L N 1.941 123.309 121.223 0.243 0.000 2.010 91 L HA -0.222 4.119 4.340 0.002 0.000 0.219 91 L C -1.025 175.909 176.870 0.105 0.000 1.077 91 L CA 2.022 57.000 54.840 0.229 0.000 0.773 91 L CB -0.670 41.490 42.059 0.168 0.000 0.892 91 L HN 0.083 nan 8.230 nan 0.000 0.436 92 P HA -0.136 nan 4.420 nan 0.000 0.213 92 P C 1.526 178.724 177.300 -0.171 0.000 1.170 92 P CA 1.894 64.841 63.100 -0.255 0.000 0.898 92 P CB -0.389 31.108 31.700 -0.339 0.000 0.787 93 G N -0.274 108.467 108.800 -0.097 0.000 2.476 93 G HA2 -0.292 3.669 3.960 0.002 0.000 0.218 93 G HA3 -0.292 3.669 3.960 0.002 0.000 0.218 93 G C 1.253 176.158 174.900 0.009 0.000 1.164 93 G CA 1.287 46.356 45.100 -0.051 0.000 0.768 93 G HN 0.183 nan 8.290 nan 0.000 0.560 94 D N -0.418 120.026 120.400 0.073 0.000 2.144 94 D HA -0.079 4.562 4.640 0.002 0.000 0.199 94 D C 1.928 178.299 176.300 0.119 0.000 0.984 94 D CA 0.429 54.492 54.000 0.105 0.000 0.834 94 D CB -0.321 40.604 40.800 0.209 0.000 0.955 94 D HN 0.302 nan 8.370 nan 0.000 0.465 95 F N 0.966 120.940 119.950 0.040 0.000 2.146 95 F HA -0.059 4.469 4.527 0.002 0.000 0.298 95 F C 1.977 177.869 175.800 0.153 0.000 1.096 95 F CA 1.043 59.139 58.000 0.160 0.000 1.275 95 F CB -0.246 38.845 39.000 0.152 0.000 1.008 95 F HN -0.107 nan 8.300 nan 0.000 0.480 96 L N 0.124 121.333 121.223 -0.022 0.000 2.027 96 L HA -0.239 4.102 4.340 0.002 0.000 0.206 96 L C 2.244 179.027 176.870 -0.145 0.000 1.074 96 L CA 1.299 56.071 54.840 -0.112 0.000 0.745 96 L CB -0.917 41.107 42.059 -0.059 0.000 0.898 96 L HN 0.129 nan 8.230 nan 0.000 0.433 97 N N -0.591 118.044 118.700 -0.110 0.000 2.223 97 N HA -0.131 4.610 4.740 0.002 0.000 0.185 97 N C 1.778 177.169 175.510 -0.198 0.000 1.016 97 N CA 1.734 54.715 53.050 -0.115 0.000 0.863 97 N CB -0.282 38.162 38.487 -0.072 0.000 0.983 97 N HN 0.316 nan 8.380 nan 0.000 0.429 98 T N -0.880 113.492 114.554 -0.303 0.000 2.976 98 T HA 0.117 4.468 4.350 0.002 0.000 0.257 98 T C 0.920 175.100 174.700 -0.866 0.000 1.051 98 T CA 0.633 62.380 62.100 -0.587 0.000 1.141 98 T CB -0.038 68.396 68.868 -0.723 0.000 0.881 98 T HN 0.164 nan 8.240 nan 0.000 0.461 99 F N 0.388 120.118 119.950 -0.366 0.000 2.698 99 F HA 0.418 4.946 4.527 0.002 0.000 0.304 99 F C 1.304 176.939 175.800 -0.276 0.000 1.108 99 F CA -0.568 57.216 58.000 -0.360 0.000 1.263 99 F CB -0.007 38.662 39.000 -0.551 0.000 1.013 99 F HN -0.025 nan 8.300 nan 0.000 0.532 100 L N 2.371 123.523 121.223 -0.118 0.000 2.013 100 L HA -0.089 4.252 4.340 0.002 0.000 0.212 100 L C -0.724 176.141 176.870 -0.009 0.000 1.073 100 L CA 2.405 57.214 54.840 -0.052 0.000 0.753 100 L CB -1.508 40.520 42.059 -0.053 0.000 0.890 100 L HN -0.076 nan 8.230 nan 0.000 0.432 101 P HA -0.214 nan 4.420 nan 0.000 0.216 101 P C 1.452 178.771 177.300 0.030 0.000 1.150 101 P CA 1.660 64.763 63.100 0.004 0.000 0.843 101 P CB 0.013 31.707 31.700 -0.009 0.000 0.787 102 E N -0.491 119.742 120.200 0.056 0.000 2.106 102 E HA -0.130 4.221 4.350 0.002 0.000 0.192 102 E C 1.858 178.498 176.600 0.067 0.000 0.984 102 E CA 0.739 57.185 56.400 0.077 0.000 0.806 102 E CB -0.455 29.323 29.700 0.131 0.000 0.750 102 E HN 0.152 nan 8.360 nan 0.000 0.458 103 L N 0.560 121.823 121.223 0.067 0.000 2.056 103 L HA -0.165 4.176 4.340 0.002 0.000 0.207 103 L C 2.506 179.409 176.870 0.055 0.000 1.078 103 L CA 0.829 55.715 54.840 0.076 0.000 0.749 103 L CB -0.357 41.759 42.059 0.095 0.000 0.901 103 L HN 0.231 nan 8.230 nan 0.000 0.433 104 I N -0.466 120.130 120.570 0.043 0.000 2.179 104 I HA -0.259 3.912 4.170 0.002 0.000 0.242 104 I C 2.667 178.804 176.117 0.033 0.000 1.088 104 I CA 1.163 62.484 61.300 0.036 0.000 1.357 104 I CB -0.325 37.693 38.000 0.029 0.000 1.051 104 I HN 0.284 nan 8.210 nan 0.000 0.409 105 E N 0.927 121.147 120.200 0.033 0.000 2.085 105 E HA -0.239 4.112 4.350 0.002 0.000 0.194 105 E C 1.854 178.471 176.600 0.028 0.000 0.994 105 E CA 1.230 57.648 56.400 0.029 0.000 0.801 105 E CB -0.168 29.550 29.700 0.031 0.000 0.743 105 E HN 0.395 nan 8.360 nan 0.000 0.453 106 K N 0.636 121.056 120.400 0.034 0.000 2.476 106 K HA -0.024 4.297 4.320 0.002 0.000 0.196 106 K C 0.146 176.759 176.600 0.021 0.000 1.025 106 K CA -0.013 56.292 56.287 0.029 0.000 1.138 106 K CB 0.017 32.539 32.500 0.038 0.000 0.860 106 K HN -0.034 nan 8.250 nan 0.000 0.515 107 N N 0.114 118.827 118.700 0.021 0.000 2.741 107 N HA -0.165 4.576 4.740 0.002 0.000 0.250 107 N C -1.261 174.252 175.510 0.005 0.000 1.115 107 N CA 0.505 53.562 53.050 0.013 0.000 0.724 107 N CB -1.363 37.126 38.487 0.003 0.000 1.090 107 N HN -0.072 nan 8.380 nan 0.000 0.558 108 V N 0.702 120.628 119.914 0.020 0.000 2.546 108 V HA 0.248 4.369 4.120 0.002 0.000 0.284 108 V C 0.841 176.947 176.094 0.021 0.000 1.050 108 V CA -0.379 61.932 62.300 0.018 0.000 0.981 108 V CB 1.590 33.446 31.823 0.055 0.000 0.990 108 V HN 0.213 nan 8.190 nan 0.000 0.474 109 K N 3.856 124.254 120.400 -0.004 0.000 2.206 109 K HA 0.622 4.943 4.320 0.002 0.000 0.264 109 K C -1.247 175.371 176.600 0.030 0.000 0.967 109 K CA -0.515 55.773 56.287 0.001 0.000 0.844 109 K CB 1.697 34.177 32.500 -0.033 0.000 1.099 109 K HN 0.478 nan 8.250 nan 0.000 0.441 110 V N 4.304 124.255 119.914 0.062 0.000 2.439 110 V HA 0.361 4.482 4.120 0.002 0.000 0.282 110 V C -0.102 176.048 176.094 0.093 0.000 1.039 110 V CA -0.466 61.904 62.300 0.116 0.000 0.913 110 V CB 1.333 33.252 31.823 0.160 0.000 0.983 110 V HN 0.848 nan 8.190 nan 0.000 0.460 111 E N 1.811 122.080 120.200 0.115 0.000 2.445 111 E HA 0.743 5.094 4.350 0.002 0.000 0.273 111 E C -0.742 175.926 176.600 0.114 0.000 0.961 111 E CA -0.434 56.018 56.400 0.085 0.000 0.807 111 E CB 2.734 32.470 29.700 0.061 0.000 1.362 111 E HN 0.839 nan 8.360 nan 0.000 0.453 112 T N -2.085 112.504 114.554 0.060 0.000 2.843 112 T HA 0.786 5.137 4.350 0.002 0.000 0.302 112 T C -0.326 174.328 174.700 -0.077 0.000 1.232 112 T CA -0.889 61.232 62.100 0.035 0.000 1.009 112 T CB 0.932 69.820 68.868 0.033 0.000 1.254 112 T HN 0.473 nan 8.240 nan 0.000 0.504 113 I N -1.717 118.745 120.570 -0.179 0.000 2.619 113 I HA 0.883 5.054 4.170 0.002 0.000 0.292 113 I C 0.054 175.828 176.117 -0.572 0.000 1.100 113 I CA -0.771 60.259 61.300 -0.451 0.000 1.043 113 I CB 1.584 39.347 38.000 -0.395 0.000 1.239 113 I HN 1.387 nan 8.210 nan 0.000 0.420 114 G N 3.503 111.530 108.800 -1.288 0.000 2.354 114 G HA2 0.064 4.025 3.960 0.002 0.000 0.582 114 G HA3 0.064 4.025 3.960 0.002 0.000 0.582 114 G C -1.306 173.252 174.900 -0.570 0.000 1.316 114 G CA -1.079 43.606 45.100 -0.692 0.000 0.995 114 G HN 0.576 nan 8.290 nan 0.000 0.573 115 F N 2.185 122.091 119.950 -0.072 0.000 2.652 115 F HA 0.297 4.825 4.527 0.001 0.000 0.352 115 F C 2.298 178.109 175.800 0.018 0.000 1.259 115 F CA -0.171 57.863 58.000 0.056 0.000 1.249 115 F CB -0.265 38.797 39.000 0.102 0.000 1.628 115 F HN 0.579 nan 8.300 nan 0.000 0.654 116 I N -2.430 118.181 120.570 0.068 0.000 2.361 116 I HA -0.200 3.970 4.170 0.002 0.000 0.251 116 I C 1.592 177.747 176.117 0.063 0.000 1.133 116 I CA 1.515 62.844 61.300 0.048 0.000 1.413 116 I CB -0.311 37.692 38.000 0.005 0.000 1.073 116 I HN 0.229 nan 8.210 nan 0.000 0.424 117 D N 1.422 121.876 120.400 0.090 0.000 2.392 117 D HA -0.128 4.513 4.640 0.002 0.000 0.228 117 D C 0.571 176.917 176.300 0.077 0.000 1.003 117 D CA 0.849 54.895 54.000 0.077 0.000 0.917 117 D CB -0.069 40.784 40.800 0.088 0.000 0.890 117 D HN 0.544 nan 8.370 nan 0.000 0.532 118 D N -0.944 119.513 120.400 0.096 0.000 2.440 118 D HA 0.172 4.813 4.640 0.002 0.000 0.216 118 D C -0.047 176.272 176.300 0.032 0.000 1.150 118 D CA -0.121 53.920 54.000 0.067 0.000 0.832 118 D CB 0.602 41.454 40.800 0.086 0.000 0.992 118 D HN 0.190 nan 8.370 nan 0.000 0.502 119 L N 0.979 122.212 121.223 0.017 0.000 2.421 119 L HA 0.404 4.745 4.340 0.002 0.000 0.263 119 L C -1.937 174.890 176.870 -0.071 0.000 1.122 119 L CA -2.090 52.736 54.840 -0.024 0.000 0.804 119 L CB 0.420 42.461 42.059 -0.030 0.000 1.150 119 L HN -0.272 nan 8.230 nan 0.000 0.457 120 P HA -0.027 nan 4.420 nan 0.000 0.265 120 P C -0.077 177.060 177.300 -0.272 0.000 1.193 120 P CA -0.066 62.901 63.100 -0.222 0.000 0.765 120 P CB 0.449 31.930 31.700 -0.365 0.000 0.823 121 D N 2.028 122.333 120.400 -0.159 0.000 2.160 121 D HA -0.254 4.387 4.640 0.002 0.000 0.189 121 D C 1.576 177.830 176.300 -0.077 0.000 1.003 121 D CA 2.154 56.112 54.000 -0.070 0.000 0.846 121 D CB -0.763 40.054 40.800 0.027 0.000 0.949 121 D HN 0.711 nan 8.370 nan 0.000 0.446 122 H N -0.527 118.535 119.070 -0.014 0.000 2.489 122 H HA 0.027 4.584 4.556 0.002 0.000 0.293 122 H C 1.803 177.116 175.328 -0.024 0.000 1.066 122 H CA 1.549 57.585 56.048 -0.020 0.000 1.305 122 H CB -0.591 29.157 29.762 -0.024 0.000 1.386 122 H HN 0.010 nan 8.280 nan 0.000 0.551 123 T N 0.291 114.680 114.554 -0.275 0.000 2.894 123 T HA -0.058 4.293 4.350 0.002 0.000 0.258 123 T C 1.754 176.396 174.700 -0.097 0.000 1.043 123 T CA 0.906 62.912 62.100 -0.157 0.000 1.141 123 T CB -0.003 68.747 68.868 -0.197 0.000 0.873 123 T HN 0.362 nan 8.240 nan 0.000 0.449 124 K N 1.393 121.734 120.400 -0.099 0.000 2.147 124 K HA -0.105 4.216 4.320 0.002 0.000 0.205 124 K C 2.315 178.897 176.600 -0.031 0.000 1.049 124 K CA 1.138 57.394 56.287 -0.052 0.000 0.936 124 K CB -0.042 32.433 32.500 -0.041 0.000 0.722 124 K HN 0.198 nan 8.250 nan 0.000 0.446 125 K N 0.234 120.621 120.400 -0.023 0.000 2.002 125 K HA -0.137 4.184 4.320 0.002 0.000 0.209 125 K C 1.994 178.588 176.600 -0.010 0.000 1.048 125 K CA 1.348 57.633 56.287 -0.005 0.000 0.930 125 K CB -0.219 32.291 32.500 0.016 0.000 0.714 125 K HN 0.174 nan 8.250 nan 0.000 0.438 126 A N 0.703 123.513 122.820 -0.016 0.000 1.908 126 A HA -0.119 4.202 4.320 0.002 0.000 0.218 126 A C 2.248 179.812 177.584 -0.033 0.000 1.181 126 A CA 1.766 53.788 52.037 -0.026 0.000 0.627 126 A CB -0.679 18.300 19.000 -0.033 0.000 0.818 126 A HN 0.198 nan 8.150 nan 0.000 0.445 127 V N 0.232 120.122 119.914 -0.041 0.000 2.237 127 V HA -0.271 3.850 4.120 0.002 0.000 0.245 127 V C 2.567 178.655 176.094 -0.009 0.000 1.046 127 V CA 1.999 64.279 62.300 -0.033 0.000 1.007 127 V CB -0.916 30.886 31.823 -0.035 0.000 0.638 127 V HN 0.583 nan 8.190 nan 0.000 0.445 128 L N -0.174 121.044 121.223 -0.009 0.000 2.081 128 L HA -0.262 4.079 4.340 0.002 0.000 0.212 128 L C 2.601 179.470 176.870 -0.002 0.000 1.080 128 L CA 2.140 56.978 54.840 -0.003 0.000 0.754 128 L CB -0.604 41.454 42.059 -0.002 0.000 0.893 128 L HN 0.464 nan 8.230 nan 0.000 0.433 129 E N 0.077 120.275 120.200 -0.004 0.000 2.106 129 E HA -0.193 4.158 4.350 0.002 0.000 0.192 129 E C 2.240 178.840 176.600 0.000 0.000 0.984 129 E CA 0.993 57.392 56.400 -0.003 0.000 0.806 129 E CB 0.053 29.749 29.700 -0.007 0.000 0.750 129 E HN 0.462 nan 8.360 nan 0.000 0.458 130 A N 1.157 123.979 122.820 0.003 0.000 1.898 130 A HA -0.169 4.152 4.320 0.002 0.000 0.216 130 A C 1.976 179.575 177.584 0.025 0.000 1.181 130 A CA 1.434 53.481 52.037 0.018 0.000 0.620 130 A CB -0.242 18.776 19.000 0.031 0.000 0.819 130 A HN 0.099 nan 8.150 nan 0.000 0.442 131 K N -0.604 119.809 120.400 0.020 0.000 2.025 131 K HA -0.163 4.158 4.320 0.002 0.000 0.207 131 K C 2.128 178.720 176.600 -0.014 0.000 1.049 131 K CA 1.497 57.791 56.287 0.011 0.000 0.933 131 K CB -0.115 32.391 32.500 0.010 0.000 0.714 131 K HN 0.449 nan 8.250 nan 0.000 0.438 132 E N 1.625 121.818 120.200 -0.012 0.000 2.058 132 E HA -0.170 4.181 4.350 0.002 0.000 0.194 132 E C 1.277 177.869 176.600 -0.013 0.000 0.997 132 E CA 1.666 58.054 56.400 -0.020 0.000 0.801 132 E CB 0.102 29.798 29.700 -0.005 0.000 0.746 132 E HN 0.126 nan 8.360 nan 0.000 0.450 133 K N -0.925 119.478 120.400 0.005 0.000 2.486 133 K HA 0.015 4.336 4.320 0.002 0.000 0.194 133 K C 1.204 177.820 176.600 0.027 0.000 1.033 133 K CA 1.292 57.591 56.287 0.021 0.000 1.004 133 K CB 0.247 32.758 32.500 0.019 0.000 0.798 133 K HN 0.283 nan 8.250 nan 0.000 0.495 134 T N -2.390 112.170 114.554 0.009 0.000 3.043 134 T HA 0.080 4.431 4.350 0.002 0.000 0.272 134 T C 1.310 175.996 174.700 -0.024 0.000 0.990 134 T CA -0.508 61.600 62.100 0.014 0.000 0.897 134 T CB 0.136 69.022 68.868 0.029 0.000 1.111 134 T HN 0.150 nan 8.240 nan 0.000 0.529 135 K N 0.992 121.335 120.400 -0.095 0.000 2.362 135 K HA -0.176 4.145 4.320 0.002 0.000 0.202 135 K C 1.077 177.506 176.600 -0.286 0.000 1.045 135 K CA 1.604 57.765 56.287 -0.211 0.000 0.936 135 K CB -0.606 31.708 32.500 -0.310 0.000 0.747 135 K HN 0.537 nan 8.250 nan 0.000 0.467 136 H N -0.385 118.687 119.070 0.004 0.000 2.652 136 H HA 0.222 4.779 4.556 0.002 0.000 0.274 136 H C -0.196 175.130 175.328 -0.005 0.000 1.021 136 H CA -0.773 55.275 56.048 -0.000 0.000 1.187 136 H CB 0.306 30.068 29.762 0.001 0.000 1.505 136 H HN 0.135 nan 8.280 nan 0.000 0.530 137 N N 0.701 119.445 118.700 0.074 0.000 2.508 137 N HA -0.011 4.730 4.740 0.002 0.000 0.264 137 N C 0.989 176.505 175.510 0.011 0.000 1.216 137 N CA 0.550 53.624 53.050 0.039 0.000 0.943 137 N CB 1.140 39.641 38.487 0.023 0.000 1.113 137 N HN 0.335 nan 8.380 nan 0.000 0.447 138 T N -2.865 111.688 114.554 -0.001 0.000 3.132 138 T HA 0.360 4.711 4.350 0.002 0.000 0.274 138 T C 0.902 175.571 174.700 -0.052 0.000 1.011 138 T CA -0.441 61.645 62.100 -0.023 0.000 0.899 138 T CB -0.048 68.815 68.868 -0.008 0.000 1.089 138 T HN 0.349 nan 8.240 nan 0.000 0.543 139 G N 1.730 110.498 108.800 -0.053 0.000 2.975 139 G HA2 0.559 4.520 3.960 0.002 0.000 0.159 139 G HA3 0.559 4.520 3.960 0.002 0.000 0.159 139 G C -0.274 174.552 174.900 -0.122 0.000 1.525 139 G CA -1.017 44.041 45.100 -0.069 0.000 1.075 139 G HN 0.556 nan 8.290 nan 0.000 0.574 140 L N 0.639 121.796 121.223 -0.111 0.000 2.455 140 L HA 0.397 4.738 4.340 0.002 0.000 0.272 140 L C -0.142 176.628 176.870 -0.167 0.000 1.174 140 L CA 0.010 54.756 54.840 -0.157 0.000 0.869 140 L CB 0.745 42.748 42.059 -0.094 0.000 1.130 140 L HN 0.279 nan 8.230 nan 0.000 0.474 141 T N 6.862 121.243 114.554 -0.288 0.000 2.733 141 T HA 0.358 4.709 4.350 0.002 0.000 0.294 141 T C -0.371 174.262 174.700 -0.112 0.000 0.956 141 T CA -0.268 61.705 62.100 -0.213 0.000 0.987 141 T CB 0.738 69.406 68.868 -0.333 0.000 0.920 141 T HN 0.467 nan 8.240 nan 0.000 0.470 142 L N 6.129 127.327 121.223 -0.041 0.000 2.260 142 L HA 0.564 4.905 4.340 0.002 0.000 0.289 142 L C -0.787 176.056 176.870 -0.044 0.000 1.057 142 L CA -0.246 54.561 54.840 -0.055 0.000 0.811 142 L CB 0.634 42.697 42.059 0.005 0.000 1.184 142 L HN 0.396 nan 8.230 nan 0.000 0.429 143 V N 6.127 125.974 119.914 -0.112 0.000 2.417 143 V HA 0.426 4.547 4.120 0.002 0.000 0.291 143 V C -0.438 175.553 176.094 -0.171 0.000 1.024 143 V CA -0.383 61.886 62.300 -0.051 0.000 0.861 143 V CB 1.254 33.076 31.823 -0.003 0.000 0.985 143 V HN 0.517 nan 8.190 nan 0.000 0.436 144 F N 2.808 122.769 119.950 0.020 0.000 2.411 144 F HA 0.668 5.196 4.527 0.002 0.000 0.352 144 F C 0.683 176.482 175.800 -0.002 0.000 1.123 144 F CA -0.515 57.495 58.000 0.017 0.000 1.044 144 F CB 1.637 40.654 39.000 0.029 0.000 1.135 144 F HN 0.549 nan 8.300 nan 0.000 0.461 145 A N 6.520 129.444 122.820 0.173 0.000 2.343 145 A HA 0.640 4.961 4.320 0.002 0.000 0.305 145 A C -0.737 176.979 177.584 0.219 0.000 1.308 145 A CA -0.321 51.765 52.037 0.082 0.000 0.949 145 A CB -0.340 18.671 19.000 0.019 0.000 1.148 145 A HN 0.785 nan 8.150 nan 0.000 0.545 146 L N 2.532 123.847 121.223 0.153 0.000 2.333 146 L HA 0.424 4.764 4.340 0.002 0.000 0.280 146 L C 0.931 177.903 176.870 0.170 0.000 1.004 146 L CA -0.713 54.225 54.840 0.164 0.000 0.820 146 L CB 1.415 43.529 42.059 0.093 0.000 1.247 146 L HN 0.951 nan 8.230 nan 0.000 0.416 147 N N 2.175 120.997 118.700 0.203 0.000 2.725 147 N HA -0.287 4.454 4.740 0.002 0.000 0.251 147 N C -1.209 174.466 175.510 0.275 0.000 1.031 147 N CA 0.341 53.512 53.050 0.202 0.000 0.720 147 N CB -0.378 38.210 38.487 0.168 0.000 0.930 147 N HN 0.564 nan 8.380 nan 0.000 0.543 148 Y N -0.135 120.247 120.300 0.137 0.000 2.446 148 Y HA 0.638 5.189 4.550 0.001 0.000 0.338 148 Y C 0.274 176.249 175.900 0.125 0.000 1.055 148 Y CA 0.252 58.409 58.100 0.096 0.000 1.101 148 Y CB 1.956 40.394 38.460 -0.036 0.000 1.221 148 Y HN 0.107 nan 8.280 nan 0.000 0.460 149 G N 2.013 110.284 108.800 -0.880 0.000 2.739 149 G HA2 0.410 4.371 3.960 0.002 0.000 0.292 149 G HA3 0.410 4.371 3.960 0.002 0.000 0.292 149 G C 0.261 174.723 174.900 -0.729 0.000 1.444 149 G CA -0.237 44.518 45.100 -0.575 0.000 1.144 149 G HN 1.074 nan 8.290 nan 0.000 0.550 150 G N 1.355 109.903 108.800 -0.419 0.000 2.480 150 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 150 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 150 G C 1.681 176.570 174.900 -0.018 0.000 1.200 150 G CA 0.942 45.970 45.100 -0.120 0.000 0.782 150 G HN 0.633 nan 8.290 nan 0.000 0.554 151 R N 0.140 120.640 120.500 -0.000 0.000 2.083 151 R HA -0.034 4.307 4.340 0.002 0.000 0.237 151 R C 2.601 178.924 176.300 0.039 0.000 1.137 151 R CA 1.498 57.620 56.100 0.037 0.000 0.951 151 R CB -0.292 30.027 30.300 0.031 0.000 0.851 151 R HN 0.318 nan 8.270 nan 0.000 0.434 152 K N 1.000 121.412 120.400 0.020 0.000 2.147 152 K HA -0.206 4.115 4.320 0.002 0.000 0.205 152 K C 2.040 178.736 176.600 0.160 0.000 1.049 152 K CA 1.465 57.793 56.287 0.069 0.000 0.936 152 K CB 0.064 32.589 32.500 0.042 0.000 0.722 152 K HN 0.175 nan 8.250 nan 0.000 0.446 153 E N 0.558 120.841 120.200 0.139 0.000 2.051 153 E HA -0.201 4.150 4.350 0.002 0.000 0.192 153 E C 1.872 178.488 176.600 0.025 0.000 0.991 153 E CA 1.157 57.644 56.400 0.144 0.000 0.799 153 E CB 0.051 29.883 29.700 0.220 0.000 0.748 153 E HN 0.228 nan 8.360 nan 0.000 0.449 154 I N 1.466 122.079 120.570 0.072 0.000 2.179 154 I HA -0.274 3.897 4.170 0.002 0.000 0.242 154 I C 2.488 178.658 176.117 0.088 0.000 1.088 154 I CA 0.929 62.297 61.300 0.114 0.000 1.357 154 I CB -0.938 37.169 38.000 0.179 0.000 1.051 154 I HN 0.285 nan 8.210 nan 0.000 0.409 155 I N 0.854 121.466 120.570 0.071 0.000 2.264 155 I HA -0.248 3.923 4.170 0.002 0.000 0.248 155 I C 2.713 178.851 176.117 0.035 0.000 1.111 155 I CA 1.347 62.678 61.300 0.052 0.000 1.382 155 I CB -1.286 36.742 38.000 0.045 0.000 1.060 155 I HN 0.174 nan 8.210 nan 0.000 0.418 156 S N 0.835 116.559 115.700 0.040 0.000 2.368 156 S HA -0.099 4.372 4.470 0.002 0.000 0.225 156 S C 2.234 176.789 174.600 -0.074 0.000 1.030 156 S CA 1.262 59.469 58.200 0.010 0.000 0.999 156 S CB -0.249 62.962 63.200 0.018 0.000 0.844 156 S HN 0.557 nan 8.310 nan 0.000 0.459 157 A N 1.197 123.935 122.820 -0.137 0.000 1.902 157 A HA -0.046 4.275 4.320 0.002 0.000 0.217 157 A C 2.331 179.825 177.584 -0.150 0.000 1.181 157 A CA 1.509 53.417 52.037 -0.215 0.000 0.623 157 A CB -0.955 17.755 19.000 -0.484 0.000 0.818 157 A HN 0.335 nan 8.150 nan 0.000 0.443 158 V N 0.141 120.041 119.914 -0.025 0.000 2.287 158 V HA -0.362 3.759 4.120 0.002 0.000 0.248 158 V C 2.654 178.716 176.094 -0.053 0.000 1.053 158 V CA 2.356 64.652 62.300 -0.008 0.000 1.027 158 V CB -1.058 30.782 31.823 0.028 0.000 0.646 158 V HN 0.650 nan 8.190 nan 0.000 0.447 159 Q N -0.825 118.956 119.800 -0.032 0.000 2.096 159 Q HA -0.229 4.112 4.340 0.002 0.000 0.204 159 Q C 2.277 178.258 176.000 -0.031 0.000 0.982 159 Q CA 1.495 57.286 55.803 -0.019 0.000 0.850 159 Q CB -0.297 28.442 28.738 0.002 0.000 0.901 159 Q HN 0.411 nan 8.270 nan 0.000 0.422 160 L N 0.391 121.585 121.223 -0.049 0.000 2.017 160 L HA -0.167 4.174 4.340 0.002 0.000 0.208 160 L C 2.122 178.943 176.870 -0.082 0.000 1.073 160 L CA 1.573 56.399 54.840 -0.023 0.000 0.745 160 L CB -0.575 41.516 42.059 0.053 0.000 0.894 160 L HN 0.252 nan 8.230 nan 0.000 0.432 161 I N -0.960 119.445 120.570 -0.274 0.000 2.226 161 I HA -0.315 3.856 4.170 0.002 0.000 0.245 161 I C 2.555 178.609 176.117 -0.104 0.000 1.100 161 I CA 1.170 62.252 61.300 -0.363 0.000 1.374 161 I CB -0.627 37.084 38.000 -0.481 0.000 1.057 161 I HN 0.226 nan 8.210 nan 0.000 0.413 162 A N 0.441 123.227 122.820 -0.056 0.000 1.902 162 A HA -0.199 4.122 4.320 0.002 0.000 0.217 162 A C 2.276 179.897 177.584 0.061 0.000 1.181 162 A CA 1.467 53.521 52.037 0.028 0.000 0.623 162 A CB -0.421 18.587 19.000 0.014 0.000 0.818 162 A HN 0.338 nan 8.150 nan 0.000 0.443 163 E N 0.107 120.323 120.200 0.027 0.000 2.023 163 E HA -0.200 4.151 4.350 0.002 0.000 0.196 163 E C 2.261 178.887 176.600 0.043 0.000 1.003 163 E CA 1.334 57.752 56.400 0.030 0.000 0.809 163 E CB -0.402 29.311 29.700 0.023 0.000 0.755 163 E HN 0.628 nan 8.360 nan 0.000 0.449 164 R N -0.338 120.196 120.500 0.057 0.000 2.105 164 R HA -0.180 4.161 4.340 0.002 0.000 0.239 164 R C 2.408 178.767 176.300 0.098 0.000 1.135 164 R CA 1.331 57.476 56.100 0.074 0.000 0.967 164 R CB -0.541 29.821 30.300 0.104 0.000 0.861 164 R HN 0.229 nan 8.270 nan 0.000 0.442 165 Y N 2.076 122.365 120.300 -0.019 0.000 2.163 165 Y HA -0.184 4.367 4.550 0.002 0.000 0.288 165 Y C 2.360 178.255 175.900 -0.008 0.000 1.136 165 Y CA 1.359 59.451 58.100 -0.014 0.000 1.147 165 Y CB -0.188 38.258 38.460 -0.024 0.000 0.987 165 Y HN -0.156 nan 8.280 nan 0.000 0.509 166 K N -0.603 119.763 120.400 -0.058 0.000 2.211 166 K HA -0.131 4.190 4.320 0.002 0.000 0.204 166 K C 1.898 178.422 176.600 -0.128 0.000 1.047 166 K CA 1.528 57.736 56.287 -0.131 0.000 0.935 166 K CB -0.151 32.332 32.500 -0.028 0.000 0.728 166 K HN 0.276 nan 8.250 nan 0.000 0.452 167 S N -0.865 114.790 115.700 -0.076 0.000 2.496 167 S HA 0.072 4.543 4.470 0.002 0.000 0.224 167 S C 1.075 175.633 174.600 -0.070 0.000 0.996 167 S CA 0.709 58.876 58.200 -0.055 0.000 0.927 167 S CB 0.506 63.695 63.200 -0.018 0.000 0.774 167 S HN 0.650 nan 8.310 nan 0.000 0.524 168 G N 1.478 110.213 108.800 -0.108 0.000 2.157 168 G HA2 -0.266 3.695 3.960 0.002 0.000 0.248 168 G HA3 -0.266 3.695 3.960 0.002 0.000 0.248 168 G C 0.544 175.429 174.900 -0.025 0.000 0.979 168 G CA 0.440 45.483 45.100 -0.095 0.000 0.650 168 G HN 0.531 nan 8.290 nan 0.000 0.529 169 E N -0.344 119.858 120.200 0.002 0.000 2.150 169 E HA 0.141 4.492 4.350 0.002 0.000 0.193 169 E C 1.511 178.144 176.600 0.054 0.000 0.985 169 E CA 1.226 57.642 56.400 0.026 0.000 0.814 169 E CB 0.074 29.795 29.700 0.034 0.000 0.752 169 E HN 0.906 nan 8.360 nan 0.000 0.466 170 I N -2.577 118.052 120.570 0.099 0.000 2.969 170 I HA 0.404 4.575 4.170 0.002 0.000 0.307 170 I C -0.261 175.996 176.117 0.234 0.000 1.149 170 I CA -1.267 60.120 61.300 0.144 0.000 1.008 170 I CB 2.212 40.304 38.000 0.153 0.000 1.232 170 I HN -0.234 nan 8.210 nan 0.000 0.435 171 S N 3.207 119.028 115.700 0.202 0.000 2.687 171 S HA 0.379 4.850 4.470 0.002 0.000 0.283 171 S C 0.597 175.314 174.600 0.196 0.000 1.170 171 S CA -0.727 57.619 58.200 0.243 0.000 1.008 171 S CB 1.856 65.142 63.200 0.144 0.000 1.026 171 S HN 0.778 nan 8.310 nan 0.000 0.541 172 L N 0.946 122.267 121.223 0.164 0.000 2.353 172 L HA 0.007 4.348 4.340 0.002 0.000 0.220 172 L C 1.144 177.983 176.870 -0.051 0.000 1.133 172 L CA 1.766 56.528 54.840 -0.129 0.000 0.798 172 L CB -1.027 40.959 42.059 -0.120 0.000 0.922 172 L HN 0.789 nan 8.230 nan 0.000 0.445 173 D N -1.101 119.316 120.400 0.028 0.000 2.234 173 D HA -0.118 4.523 4.640 0.002 0.000 0.205 173 D C 1.754 178.091 176.300 0.061 0.000 0.962 173 D CA 0.801 54.822 54.000 0.034 0.000 0.855 173 D CB 0.047 40.877 40.800 0.049 0.000 0.951 173 D HN 0.445 nan 8.370 nan 0.000 0.500 174 E N 0.129 120.391 120.200 0.103 0.000 2.427 174 E HA 0.033 4.384 4.350 0.002 0.000 0.196 174 E C 0.353 177.084 176.600 0.218 0.000 1.028 174 E CA 0.163 56.689 56.400 0.210 0.000 0.864 174 E CB 0.265 30.095 29.700 0.217 0.000 0.813 174 E HN 0.368 nan 8.360 nan 0.000 0.514 175 I N 2.662 123.277 120.570 0.074 0.000 2.268 175 I HA -0.006 4.165 4.170 0.002 0.000 0.298 175 I C 0.378 176.516 176.117 0.034 0.000 1.185 175 I CA -0.247 61.072 61.300 0.031 0.000 1.548 175 I CB -0.324 37.617 38.000 -0.099 0.000 1.492 175 I HN -0.030 nan 8.210 nan 0.000 0.711 176 S N 2.336 118.094 115.700 0.096 0.000 2.726 176 S HA 0.351 4.822 4.470 0.002 0.000 0.308 176 S C 0.806 175.491 174.600 0.141 0.000 1.115 176 S CA -0.855 57.382 58.200 0.062 0.000 0.965 176 S CB 1.552 64.750 63.200 -0.004 0.000 1.145 176 S HN 0.582 nan 8.310 nan 0.000 0.532 177 E N -0.246 120.059 120.200 0.176 0.000 2.482 177 E HA -0.018 4.333 4.350 0.002 0.000 0.196 177 E C 0.756 177.570 176.600 0.357 0.000 1.047 177 E CA 0.915 57.546 56.400 0.385 0.000 0.869 177 E CB -0.691 29.256 29.700 0.411 0.000 0.836 177 E HN 0.631 nan 8.360 nan 0.000 0.520 178 T N 0.152 114.800 114.554 0.157 0.000 2.978 178 T HA -0.029 4.322 4.350 0.002 0.000 0.262 178 T C 1.159 175.936 174.700 0.127 0.000 1.063 178 T CA 1.045 63.188 62.100 0.072 0.000 1.140 178 T CB -0.175 68.624 68.868 -0.114 0.000 0.886 178 T HN 0.450 nan 8.240 nan 0.000 0.470 179 H N -1.040 118.142 119.070 0.186 0.000 2.575 179 H HA 0.299 4.856 4.556 0.002 0.000 0.267 179 H C 1.468 176.949 175.328 0.256 0.000 0.966 179 H CA -0.290 55.868 56.048 0.183 0.000 1.165 179 H CB 0.177 30.058 29.762 0.199 0.000 1.433 179 H HN 0.162 nan 8.280 nan 0.000 0.544 180 F N 2.162 122.209 119.950 0.162 0.000 2.171 180 F HA -0.160 4.368 4.527 0.002 0.000 0.300 180 F C 1.453 177.192 175.800 -0.101 0.000 1.090 180 F CA 1.311 59.287 58.000 -0.040 0.000 1.293 180 F CB -0.151 38.593 39.000 -0.426 0.000 1.013 180 F HN 0.060 nan 8.300 nan 0.000 0.486 181 N N 0.426 119.096 118.700 -0.049 0.000 2.348 181 N HA -0.169 4.572 4.740 0.002 0.000 0.185 181 N C 1.423 176.819 175.510 -0.190 0.000 1.019 181 N CA 1.362 54.333 53.050 -0.133 0.000 0.880 181 N CB -0.327 38.210 38.487 0.083 0.000 0.965 181 N HN 0.443 nan 8.380 nan 0.000 0.437 182 E N -0.758 119.339 120.200 -0.171 0.000 2.338 182 E HA -0.130 4.221 4.350 0.002 0.000 0.197 182 E C 0.388 176.648 176.600 -0.567 0.000 1.007 182 E CA 0.745 56.936 56.400 -0.348 0.000 0.849 182 E CB -0.026 29.419 29.700 -0.424 0.000 0.774 182 E HN 0.609 nan 8.360 nan 0.000 0.506 183 Y N -0.075 119.990 120.300 -0.392 0.000 2.458 183 Y HA 0.222 4.773 4.550 0.002 0.000 0.256 183 Y C 0.676 176.256 175.900 -0.534 0.000 1.159 183 Y CA -0.221 57.614 58.100 -0.442 0.000 1.261 183 Y CB 0.368 38.541 38.460 -0.478 0.000 1.119 183 Y HN -0.117 nan 8.280 nan 0.000 0.524 184 L N -1.550 119.429 121.223 -0.407 0.000 2.400 184 L HA 0.246 4.587 4.340 0.002 0.000 0.264 184 L C 0.796 177.507 176.870 -0.264 0.000 1.061 184 L CA -0.670 53.945 54.840 -0.375 0.000 0.799 184 L CB 0.618 42.499 42.059 -0.296 0.000 1.240 184 L HN 0.035 nan 8.230 nan 0.000 0.461 185 F N -0.332 119.556 119.950 -0.104 0.000 2.234 185 F HA -0.156 4.372 4.527 0.001 0.000 0.299 185 F C 2.316 178.058 175.800 -0.096 0.000 1.087 185 F CA 1.167 59.112 58.000 -0.093 0.000 1.340 185 F CB -0.105 38.868 39.000 -0.045 0.000 1.031 185 F HN 0.612 nan 8.300 nan 0.000 0.500 186 T N -2.268 112.337 114.554 0.086 0.000 3.366 186 T HA 0.391 4.741 4.350 0.002 0.000 0.249 186 T C 1.651 176.325 174.700 -0.044 0.000 1.028 186 T CA 0.300 62.402 62.100 0.005 0.000 0.938 186 T CB -0.073 68.799 68.868 0.005 0.000 1.046 186 T HN 0.183 nan 8.240 nan 0.000 0.587 187 A N 3.091 125.872 122.820 -0.065 0.000 1.892 187 A HA -0.158 4.163 4.320 0.002 0.000 0.218 187 A C 2.084 179.622 177.584 -0.076 0.000 1.188 187 A CA 1.407 53.386 52.037 -0.097 0.000 0.631 187 A CB -0.546 18.369 19.000 -0.141 0.000 0.822 187 A HN 0.581 nan 8.150 nan 0.000 0.447 188 N N 0.064 118.726 118.700 -0.063 0.000 2.362 188 N HA 0.201 4.942 4.740 0.002 0.000 0.211 188 N C -0.043 175.410 175.510 -0.095 0.000 1.170 188 N CA 0.542 53.563 53.050 -0.048 0.000 0.828 188 N CB -0.029 38.451 38.487 -0.011 0.000 1.034 188 N HN 0.785 nan 8.380 nan 0.000 0.475 189 M N -1.450 118.041 119.600 -0.182 0.000 2.520 189 M HA 0.593 5.073 4.480 0.002 0.000 0.283 189 M C -3.054 173.074 176.300 -0.287 0.000 1.237 189 M CA -1.837 53.198 55.300 -0.442 0.000 0.885 189 M CB 2.520 34.670 32.600 -0.751 0.000 1.727 189 M HN -0.313 nan 8.290 nan 0.000 0.468 190 P HA 0.208 nan 4.420 nan 0.000 0.274 190 P C -1.150 176.183 177.300 0.054 0.000 1.237 190 P CA -0.096 62.956 63.100 -0.080 0.000 0.793 190 P CB 0.510 32.178 31.700 -0.054 0.000 0.977 191 D N 2.130 122.563 120.400 0.054 0.000 2.414 191 D HA 0.164 4.805 4.640 0.002 0.000 0.242 191 D C -2.064 174.206 176.300 -0.050 0.000 1.129 191 D CA -0.967 53.048 54.000 0.026 0.000 0.885 191 D CB -0.627 40.203 40.800 0.050 0.000 1.198 191 D HN 0.204 nan 8.370 nan 0.000 0.437 192 P HA 0.066 nan 4.420 nan 0.000 0.267 192 P C 0.087 177.283 177.300 -0.174 0.000 1.205 192 P CA 0.044 62.893 63.100 -0.418 0.000 0.765 192 P CB 0.681 32.029 31.700 -0.586 0.000 0.828 193 E N 1.904 122.010 120.200 -0.156 0.000 2.216 193 E HA 0.026 4.377 4.350 0.002 0.000 0.192 193 E C 0.258 176.705 176.600 -0.255 0.000 0.988 193 E CA 0.759 57.065 56.400 -0.157 0.000 0.834 193 E CB -0.022 29.543 29.700 -0.225 0.000 0.772 193 E HN 0.207 nan 8.360 nan 0.000 0.479 194 L N 0.453 121.496 121.223 -0.300 0.000 2.410 194 L HA 0.490 4.831 4.340 0.002 0.000 0.270 194 L C -1.789 175.027 176.870 -0.091 0.000 0.983 194 L CA -1.119 53.582 54.840 -0.231 0.000 0.822 194 L CB 1.720 43.557 42.059 -0.370 0.000 1.285 194 L HN -0.062 nan 8.230 nan 0.000 0.409 195 L N 5.991 127.225 121.223 0.019 0.000 2.333 195 L HA 0.715 5.056 4.340 0.002 0.000 0.280 195 L C -1.299 175.578 176.870 0.013 0.000 1.004 195 L CA -0.074 54.807 54.840 0.068 0.000 0.820 195 L CB 1.438 43.619 42.059 0.203 0.000 1.247 195 L HN 0.599 nan 8.230 nan 0.000 0.416 196 I N 4.621 125.196 120.570 0.009 0.000 2.569 196 I HA 0.586 4.757 4.170 0.002 0.000 0.296 196 I C -0.529 175.597 176.117 0.015 0.000 1.028 196 I CA -0.783 60.510 61.300 -0.012 0.000 1.082 196 I CB 2.080 40.090 38.000 0.018 0.000 1.264 196 I HN 0.619 nan 8.210 nan 0.000 0.429 197 R N 3.275 123.836 120.500 0.103 0.000 2.628 197 R HA 0.588 4.929 4.340 0.002 0.000 0.288 197 R C -0.510 175.881 176.300 0.151 0.000 0.980 197 R CA -0.376 55.812 56.100 0.148 0.000 0.891 197 R CB 1.946 32.429 30.300 0.305 0.000 1.188 197 R HN 0.835 nan 8.270 nan 0.000 0.450 198 T N -0.016 114.583 114.554 0.075 0.000 2.888 198 T HA 0.304 4.655 4.350 0.002 0.000 0.283 198 T C 0.286 175.060 174.700 0.123 0.000 1.013 198 T CA -0.004 62.170 62.100 0.123 0.000 0.938 198 T CB 1.094 70.071 68.868 0.183 0.000 1.298 198 T HN 0.613 nan 8.240 nan 0.000 0.580 199 S N -0.488 115.282 115.700 0.117 0.000 3.521 199 S HA -0.144 4.327 4.470 0.002 0.000 0.328 199 S C 1.437 176.039 174.600 0.003 0.000 1.165 199 S CA 1.412 59.654 58.200 0.069 0.000 0.941 199 S CB -2.075 61.332 63.200 0.345 0.000 0.951 199 S HN 2.089 nan 8.310 nan 0.000 0.539 200 G N 0.850 109.646 108.800 -0.007 0.000 5.155 200 G HA2 -0.383 3.578 3.960 0.002 0.000 0.239 200 G HA3 -0.383 3.578 3.960 0.002 0.000 0.239 200 G C -0.208 174.665 174.900 -0.045 0.000 1.409 200 G CA 0.289 45.383 45.100 -0.010 0.000 0.927 200 G HN 0.953 nan 8.290 nan 0.000 0.710 201 E N 1.983 122.142 120.200 -0.069 0.000 3.631 201 E HA 0.061 4.412 4.350 0.002 0.000 0.319 201 E C -0.066 176.290 176.600 -0.406 0.000 0.749 201 E CA 1.398 57.700 56.400 -0.163 0.000 1.076 201 E CB 0.014 29.647 29.700 -0.112 0.000 0.907 201 E HN 0.698 nan 8.360 nan 0.000 0.526 202 E N 3.425 123.312 120.200 -0.522 0.000 3.406 202 E HA 0.247 4.598 4.350 0.002 0.000 0.210 202 E C -0.428 175.788 176.600 -0.640 0.000 1.167 202 E CA -0.223 55.578 56.400 -0.998 0.000 1.132 202 E CB 0.679 29.903 29.700 -0.794 0.000 1.309 202 E HN 0.263 nan 8.360 nan 0.000 0.424 203 R N 0.494 120.688 120.500 -0.509 0.000 2.836 203 R HA 0.368 4.709 4.340 0.002 0.000 0.269 203 R C 0.140 176.295 176.300 -0.243 0.000 1.010 203 R CA -0.893 55.029 56.100 -0.297 0.000 0.930 203 R CB 1.144 31.306 30.300 -0.229 0.000 1.218 203 R HN 0.129 nan 8.270 nan 0.000 0.473 204 L N 0.612 121.737 121.223 -0.164 0.000 2.354 204 L HA 0.147 4.488 4.340 0.002 0.000 0.212 204 L C 0.205 177.059 176.870 -0.026 0.000 1.091 204 L CA 1.359 56.141 54.840 -0.098 0.000 0.828 204 L CB 0.179 42.187 42.059 -0.084 0.000 0.973 204 L HN 0.794 nan 8.230 nan 0.000 0.461 205 S N 1.366 117.019 115.700 -0.077 0.000 3.682 205 S HA -0.239 4.231 4.470 0.002 0.000 0.354 205 S C 0.653 175.339 174.600 0.144 0.000 1.034 205 S CA 0.796 58.969 58.200 -0.045 0.000 1.084 205 S CB -1.851 61.119 63.200 -0.383 0.000 0.903 205 S HN 0.712 nan 8.310 nan 0.000 0.470 206 N N -0.951 117.821 118.700 0.120 0.000 2.725 206 N HA -0.213 4.528 4.740 0.002 0.000 0.249 206 N C -0.722 174.917 175.510 0.214 0.000 1.103 206 N CA 1.281 54.411 53.050 0.133 0.000 0.707 206 N CB -1.499 37.058 38.487 0.116 0.000 1.043 206 N HN 0.644 nan 8.380 nan 0.000 0.553 207 F N 0.903 120.888 119.950 0.059 0.000 2.426 207 F HA 0.538 5.066 4.527 0.001 0.000 0.348 207 F C 0.357 176.235 175.800 0.130 0.000 1.124 207 F CA -1.021 57.038 58.000 0.099 0.000 1.008 207 F CB 0.547 39.548 39.000 0.002 0.000 1.139 207 F HN 0.029 nan 8.300 nan 0.000 0.452 208 L N 7.404 128.484 121.223 -0.238 0.000 3.660 208 L HA -0.314 4.027 4.340 0.002 0.000 0.440 208 L C 1.252 178.108 176.870 -0.023 0.000 1.262 208 L CA 0.576 55.253 54.840 -0.273 0.000 0.837 208 L CB -2.063 39.570 42.059 -0.710 0.000 1.689 208 L HN 0.796 nan 8.230 nan 0.000 0.890 209 I N -1.408 119.222 120.570 0.099 0.000 2.068 209 I HA -0.384 3.787 4.170 0.002 0.000 0.238 209 I C 2.124 178.340 176.117 0.166 0.000 1.046 209 I CA 2.674 64.050 61.300 0.126 0.000 1.306 209 I CB -0.244 37.847 38.000 0.153 0.000 1.023 209 I HN 0.750 nan 8.210 nan 0.000 0.399 210 W N 1.696 123.033 121.300 0.061 0.000 2.409 210 W HA -0.189 4.472 4.660 0.002 0.000 0.299 210 W C 2.416 178.967 176.519 0.054 0.000 1.203 210 W CA 1.215 58.608 57.345 0.081 0.000 1.298 210 W CB -0.231 29.337 29.460 0.180 0.000 1.127 210 W HN 0.222 nan 8.180 nan 0.000 0.528 211 Q N -0.008 119.970 119.800 0.297 0.000 2.124 211 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 211 Q C 1.965 177.975 176.000 0.016 0.000 0.977 211 Q CA 1.967 57.862 55.803 0.154 0.000 0.850 211 Q CB -0.848 27.936 28.738 0.077 0.000 0.901 211 Q HN 0.091 nan 8.270 nan 0.000 0.429 212 C N 0.793 120.094 119.300 0.001 0.000 2.525 212 C HA 0.173 4.634 4.460 0.002 0.000 0.313 212 C C 1.996 177.016 174.990 0.050 0.000 1.311 212 C CA 0.067 59.116 59.018 0.051 0.000 1.725 212 C CB -1.661 26.152 27.740 0.122 0.000 1.926 212 C HN 0.561 nan 8.230 nan 0.000 0.595 213 S N -0.384 115.248 115.700 -0.114 0.000 2.469 213 S HA -0.137 4.334 4.470 0.002 0.000 0.238 213 S C 0.881 175.177 174.600 -0.507 0.000 0.998 213 S CA 1.242 59.246 58.200 -0.326 0.000 0.957 213 S CB -0.469 62.392 63.200 -0.566 0.000 0.764 213 S HN 0.757 nan 8.310 nan 0.000 0.514 214 Y N 1.053 121.288 120.300 -0.109 0.000 2.563 214 Y HA 0.414 4.965 4.550 0.002 0.000 0.250 214 Y C 0.838 176.639 175.900 -0.165 0.000 1.126 214 Y CA -0.659 57.359 58.100 -0.136 0.000 1.231 214 Y CB 0.478 38.873 38.460 -0.109 0.000 1.288 214 Y HN 0.110 nan 8.280 nan 0.000 0.537 215 S N 0.929 116.603 115.700 -0.044 0.000 2.584 215 S HA 0.052 4.523 4.470 0.002 0.000 0.270 215 S C 0.038 174.429 174.600 -0.349 0.000 1.346 215 S CA -0.413 57.736 58.200 -0.085 0.000 1.018 215 S CB 0.781 64.016 63.200 0.057 0.000 0.899 215 S HN 0.205 nan 8.310 nan 0.000 0.542 216 E N 0.924 121.023 120.200 -0.170 0.000 2.229 216 E HA 0.342 4.693 4.350 0.002 0.000 0.283 216 E C -1.329 175.197 176.600 -0.124 0.000 1.030 216 E CA -0.061 56.225 56.400 -0.190 0.000 0.836 216 E CB 0.284 30.046 29.700 0.103 0.000 1.068 216 E HN 0.434 nan 8.360 nan 0.000 0.401 217 F N 3.565 123.422 119.950 -0.155 0.000 2.415 217 F HA 0.450 4.977 4.527 0.001 0.000 0.348 217 F C -0.266 175.182 175.800 -0.586 0.000 1.119 217 F CA -1.272 56.479 58.000 -0.416 0.000 1.069 217 F CB 1.268 39.988 39.000 -0.466 0.000 1.124 217 F HN 0.076 nan 8.300 nan 0.000 0.472 218 V N 4.854 124.510 119.914 -0.430 0.000 2.407 218 V HA 0.338 4.459 4.120 0.002 0.000 0.291 218 V C -0.652 175.205 176.094 -0.395 0.000 1.018 218 V CA -0.874 61.235 62.300 -0.318 0.000 0.842 218 V CB 1.304 33.090 31.823 -0.062 0.000 0.996 218 V HN 0.526 nan 8.190 nan 0.000 0.426 219 F N 5.938 125.953 119.950 0.108 0.000 2.411 219 F HA 0.693 5.221 4.527 0.002 0.000 0.352 219 F C 0.355 176.197 175.800 0.070 0.000 1.123 219 F CA -0.808 57.234 58.000 0.070 0.000 1.044 219 F CB 1.413 40.442 39.000 0.048 0.000 1.135 219 F HN 0.409 nan 8.300 nan 0.000 0.461 220 I N -1.393 119.322 120.570 0.242 0.000 2.603 220 I HA 0.537 4.707 4.170 0.002 0.000 0.300 220 I C -0.527 175.658 176.117 0.114 0.000 1.017 220 I CA -0.764 60.637 61.300 0.169 0.000 1.098 220 I CB 2.027 40.145 38.000 0.196 0.000 1.279 220 I HN 0.419 nan 8.210 nan 0.000 0.437 221 D N 1.921 122.351 120.400 0.050 0.000 2.277 221 D HA -0.099 4.542 4.640 0.002 0.000 0.208 221 D C 0.268 176.474 176.300 -0.157 0.000 0.962 221 D CA 0.780 54.750 54.000 -0.050 0.000 0.865 221 D CB 0.219 40.983 40.800 -0.060 0.000 0.939 221 D HN 0.746 nan 8.370 nan 0.000 0.510 222 E N 0.687 120.862 120.200 -0.043 0.000 2.392 222 E HA 0.021 4.372 4.350 0.002 0.000 0.264 222 E C -0.522 176.101 176.600 0.037 0.000 1.024 222 E CA -0.200 56.181 56.400 -0.032 0.000 0.903 222 E CB 0.422 30.183 29.700 0.101 0.000 0.963 222 E HN 0.092 nan 8.360 nan 0.000 0.432 223 F N 1.509 121.597 119.950 0.230 0.000 2.444 223 F HA -0.028 4.500 4.527 0.002 0.000 0.331 223 F C 1.635 177.558 175.800 0.205 0.000 1.167 223 F CA -0.847 57.298 58.000 0.242 0.000 1.262 223 F CB 0.376 39.572 39.000 0.327 0.000 1.196 223 F HN 0.692 nan 8.300 nan 0.000 0.583 224 W N 2.875 124.298 121.300 0.206 0.000 2.302 224 W HA -0.182 4.479 4.660 0.001 0.000 0.320 224 W C -1.153 175.339 176.519 -0.046 0.000 1.241 224 W CA 1.492 58.857 57.345 0.033 0.000 1.264 224 W CB -1.377 28.059 29.460 -0.040 0.000 1.154 224 W HN 0.320 nan 8.180 nan 0.000 0.483 225 P HA -0.131 nan 4.420 nan 0.000 0.223 225 P C 0.693 177.658 177.300 -0.558 0.000 1.144 225 P CA 1.895 64.530 63.100 -0.776 0.000 0.783 225 P CB -0.275 30.495 31.700 -1.551 0.000 0.771 226 D N -2.515 117.743 120.400 -0.237 0.000 2.360 226 D HA 0.042 4.683 4.640 0.002 0.000 0.210 226 D C 0.307 176.565 176.300 -0.071 0.000 1.047 226 D CA -0.075 53.908 54.000 -0.029 0.000 0.854 226 D CB -0.277 40.647 40.800 0.207 0.000 0.936 226 D HN 0.143 nan 8.370 nan 0.000 0.514 227 F N 2.861 122.621 119.950 -0.317 0.000 2.543 227 F HA 0.137 4.665 4.527 0.001 0.000 0.375 227 F C 0.573 176.140 175.800 -0.388 0.000 1.075 227 F CA -0.381 57.423 58.000 -0.326 0.000 1.225 227 F CB 0.259 38.991 39.000 -0.448 0.000 1.099 227 F HN -0.106 nan 8.300 nan 0.000 0.561 228 N N 2.108 120.380 118.700 -0.712 0.000 3.229 228 N HA 0.304 5.045 4.740 0.002 0.000 0.315 228 N C 0.157 175.279 175.510 -0.646 0.000 1.520 228 N CA -0.683 52.037 53.050 -0.550 0.000 0.769 228 N CB 0.395 38.669 38.487 -0.356 0.000 1.766 228 N HN 0.360 nan 8.380 nan 0.000 0.618 229 E N -0.189 119.698 120.200 -0.522 0.000 2.049 229 E HA -0.225 4.126 4.350 0.002 0.000 0.198 229 E C 1.220 177.500 176.600 -0.534 0.000 1.007 229 E CA 1.707 57.682 56.400 -0.708 0.000 0.809 229 E CB -0.193 28.914 29.700 -0.987 0.000 0.749 229 E HN 0.737 nan 8.360 nan 0.000 0.450 230 E N 0.306 120.263 120.200 -0.405 0.000 2.058 230 E HA -0.205 4.146 4.350 0.002 0.000 0.194 230 E C 2.092 178.553 176.600 -0.231 0.000 0.997 230 E CA 1.532 57.781 56.400 -0.251 0.000 0.801 230 E CB -0.461 29.123 29.700 -0.193 0.000 0.746 230 E HN 0.114 nan 8.360 nan 0.000 0.450 231 S N -0.981 114.503 115.700 -0.360 0.000 2.383 231 S HA -0.148 4.323 4.470 0.002 0.000 0.229 231 S C 1.780 176.177 174.600 -0.338 0.000 1.030 231 S CA 1.215 59.183 58.200 -0.387 0.000 1.002 231 S CB -0.401 62.411 63.200 -0.647 0.000 0.829 231 S HN 0.350 nan 8.310 nan 0.000 0.467 232 L N 1.510 122.467 121.223 -0.442 0.000 2.093 232 L HA 0.193 4.534 4.340 0.002 0.000 0.208 232 L C 2.366 179.301 176.870 0.107 0.000 1.085 232 L CA 1.865 56.684 54.840 -0.034 0.000 0.755 232 L CB -1.064 41.067 42.059 0.120 0.000 0.904 232 L HN 0.284 nan 8.230 nan 0.000 0.435 233 A N -1.086 121.789 122.820 0.091 0.000 1.933 233 A HA -0.245 4.076 4.320 0.002 0.000 0.218 233 A C 2.184 179.814 177.584 0.077 0.000 1.175 233 A CA 1.743 53.853 52.037 0.122 0.000 0.628 233 A CB -0.536 18.529 19.000 0.110 0.000 0.814 233 A HN 0.640 nan 8.150 nan 0.000 0.444 234 Q N -0.927 118.898 119.800 0.041 0.000 2.124 234 Q HA -0.197 4.144 4.340 0.002 0.000 0.202 234 Q C 2.341 178.388 176.000 0.079 0.000 0.977 234 Q CA 1.675 57.506 55.803 0.047 0.000 0.850 234 Q CB -0.483 28.271 28.738 0.027 0.000 0.901 234 Q HN 0.783 nan 8.270 nan 0.000 0.429 235 C N 0.362 119.727 119.300 0.107 0.000 2.432 235 C HA -0.123 4.338 4.460 0.002 0.000 0.277 235 C C 2.540 177.611 174.990 0.135 0.000 1.249 235 C CA 0.425 59.520 59.018 0.130 0.000 1.725 235 C CB -0.876 26.972 27.740 0.179 0.000 2.028 235 C HN 0.478 nan 8.230 nan 0.000 0.477 236 I N 0.750 121.401 120.570 0.136 0.000 2.226 236 I HA -0.194 3.977 4.170 0.002 0.000 0.245 236 I C 2.732 178.952 176.117 0.172 0.000 1.100 236 I CA 1.643 63.039 61.300 0.161 0.000 1.374 236 I CB -0.628 37.445 38.000 0.121 0.000 1.057 236 I HN 0.340 nan 8.210 nan 0.000 0.413 237 S N 1.330 117.097 115.700 0.113 0.000 2.359 237 S HA -0.191 4.280 4.470 0.002 0.000 0.224 237 S C 2.073 176.713 174.600 0.068 0.000 1.035 237 S CA 1.492 59.738 58.200 0.077 0.000 1.018 237 S CB -0.322 62.911 63.200 0.055 0.000 0.876 237 S HN 0.326 nan 8.310 nan 0.000 0.448 238 I N 0.180 120.798 120.570 0.081 0.000 2.163 238 I HA -0.179 3.992 4.170 0.002 0.000 0.243 238 I C 2.331 178.491 176.117 0.071 0.000 1.085 238 I CA 1.902 63.241 61.300 0.064 0.000 1.347 238 I CB -0.623 37.419 38.000 0.071 0.000 1.044 238 I HN 0.447 nan 8.210 nan 0.000 0.408 239 Y N 1.867 122.167 120.300 -0.000 0.000 2.128 239 Y HA -0.317 4.234 4.550 0.001 0.000 0.284 239 Y C 2.620 178.513 175.900 -0.011 0.000 1.154 239 Y CA 1.766 59.860 58.100 -0.011 0.000 1.149 239 Y CB -0.485 37.973 38.460 -0.002 0.000 0.976 239 Y HN 0.189 nan 8.280 nan 0.000 0.505 240 Q N 0.152 119.882 119.800 -0.116 0.000 2.016 240 Q HA -0.180 4.160 4.340 0.002 0.000 0.200 240 Q C 0.673 176.569 176.000 -0.173 0.000 0.978 240 Q CA 1.626 57.305 55.803 -0.206 0.000 0.833 240 Q CB -0.352 28.372 28.738 -0.023 0.000 0.895 240 Q HN 0.594 nan 8.270 nan 0.000 0.427 241 N N 1.058 119.707 118.700 -0.085 0.000 3.115 241 N HA 0.102 4.843 4.740 0.002 0.000 0.305 241 N C -0.429 175.036 175.510 -0.076 0.000 1.305 241 N CA -0.071 52.939 53.050 -0.066 0.000 1.154 241 N CB 0.241 38.712 38.487 -0.027 0.000 1.454 241 N HN 0.089 nan 8.380 nan 0.000 0.551 242 R N 0.000 120.425 120.500 -0.125 0.000 2.786 242 R HA 0.000 4.341 4.340 0.002 0.000 0.208 242 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 242 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 242 R HN 0.000 nan 8.270 nan 0.000 0.535