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 1s1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDSLSFGFPT FPSDQKNLIF QGDAQIKNNA VQLTKTDSNG NPVASTVGRI DATA SEQUENCE LFSAQVHLWE KSSSRVANFQ SQFSFSLKSP LSNGADGIAF FIAPPDTTIP DATA SEQUENCE SGSGGGLLGL FAPGTAQNTS ANQVIAVEFD TFYAQDSNTW DPNYPHIGID DATA SEQUENCE VNSIRSVKTV KWDRRDGQSL NVLVTFNPST RNLDVVATYS DGTRYEVSYE DATA SEQUENCE VDVRSVLPEW VRVGFSAASG EQYQTHTLES WSFTSTLLYT A 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.114 176.000 0.191 0.000 1.003 1 Q CA 0.000 55.932 55.803 0.215 0.000 1.022 1 Q CB 0.000 28.847 28.738 0.182 0.000 1.108 2 D N 0.856 121.330 120.400 0.124 0.000 2.224 2 D HA 0.012 4.646 4.640 -0.009 0.000 0.205 2 D C 0.185 176.511 176.300 0.044 0.000 0.965 2 D CA 1.729 55.763 54.000 0.057 0.000 0.852 2 D CB 0.461 41.275 40.800 0.023 0.000 0.947 2 D HN 0.589 nan 8.370 nan 0.000 0.494 3 S N -0.358 115.384 115.700 0.070 0.000 2.548 3 S HA 0.672 5.137 4.470 -0.009 0.000 0.286 3 S C -1.018 173.642 174.600 0.100 0.000 1.098 3 S CA -0.984 57.255 58.200 0.064 0.000 0.930 3 S CB 2.612 65.833 63.200 0.035 0.000 1.070 3 S HN 0.026 nan 8.310 nan 0.000 0.480 4 L N 1.577 122.866 121.223 0.109 0.000 2.513 4 L HA 0.854 5.188 4.340 -0.009 0.000 0.261 4 L C -1.082 175.840 176.870 0.087 0.000 0.945 4 L CA 0.207 55.136 54.840 0.149 0.000 0.848 4 L CB 2.096 44.305 42.059 0.251 0.000 1.334 4 L HN 1.198 nan 8.230 nan 0.000 0.407 5 S N 2.910 118.637 115.700 0.044 0.000 2.537 5 S HA 0.931 5.395 4.470 -0.009 0.000 0.270 5 S C -1.121 173.423 174.600 -0.093 0.000 1.142 5 S CA -0.583 57.545 58.200 -0.120 0.000 0.870 5 S CB 1.640 64.763 63.200 -0.128 0.000 1.112 5 S HN 1.079 nan 8.310 nan 0.000 0.466 6 F N -1.357 118.456 119.950 -0.229 0.000 2.678 6 F HA 0.943 5.464 4.527 -0.010 0.000 0.308 6 F C -0.426 175.147 175.800 -0.377 0.000 1.118 6 F CA -0.687 57.085 58.000 -0.380 0.000 0.959 6 F CB 1.162 39.756 39.000 -0.678 0.000 1.305 6 F HN 0.956 nan 8.300 nan 0.000 0.443 7 G N 1.215 109.930 108.800 -0.142 0.000 2.719 7 G HA2 0.619 4.573 3.960 -0.009 0.000 0.298 7 G HA3 0.619 4.573 3.960 -0.009 0.000 0.298 7 G C -2.384 172.382 174.900 -0.223 0.000 1.433 7 G CA -0.709 44.320 45.100 -0.119 0.000 1.034 7 G HN 0.517 nan 8.290 nan 0.000 0.517 8 F N 2.851 122.766 119.950 -0.057 0.000 2.359 8 F HA 0.360 4.881 4.527 -0.009 0.000 0.370 8 F C -1.680 173.974 175.800 -0.242 0.000 1.077 8 F CA -2.136 55.716 58.000 -0.246 0.000 1.136 8 F CB 2.786 41.416 39.000 -0.616 0.000 1.387 8 F HN 0.297 nan 8.300 nan 0.000 0.468 9 P HA -0.042 nan 4.420 nan 0.000 0.219 9 P C 0.261 177.560 177.300 -0.001 0.000 1.150 9 P CA 1.216 64.325 63.100 0.014 0.000 0.814 9 P CB 0.282 31.988 31.700 0.010 0.000 0.787 10 T N -5.151 109.364 114.554 -0.064 0.000 2.754 10 T HA 0.537 4.881 4.350 -0.009 0.000 0.296 10 T C -1.299 173.313 174.700 -0.147 0.000 1.205 10 T CA -0.705 61.383 62.100 -0.020 0.000 1.009 10 T CB 0.826 69.739 68.868 0.075 0.000 1.368 10 T HN -0.304 nan 8.240 nan 0.000 0.509 11 F N 1.451 121.517 119.950 0.194 0.000 2.453 11 F HA 0.479 5.000 4.527 -0.011 0.000 0.358 11 F C -2.550 173.350 175.800 0.168 0.000 1.129 11 F CA -2.081 56.042 58.000 0.204 0.000 1.200 11 F CB 1.184 40.262 39.000 0.130 0.000 1.431 11 F HN 0.301 nan 8.300 nan 0.000 0.503 12 P HA 0.019 nan 4.420 nan 0.000 0.270 12 P C 0.872 178.300 177.300 0.214 0.000 1.223 12 P CA 0.213 63.437 63.100 0.207 0.000 0.785 12 P CB 0.823 32.619 31.700 0.160 0.000 0.923 13 S N -0.071 115.715 115.700 0.144 0.000 2.399 13 S HA -0.150 4.315 4.470 -0.009 0.000 0.231 13 S C 0.758 175.428 174.600 0.116 0.000 1.022 13 S CA 1.045 59.310 58.200 0.110 0.000 0.983 13 S CB -0.986 62.250 63.200 0.060 0.000 0.803 13 S HN 0.591 nan 8.310 nan 0.000 0.480 14 D N 2.169 122.642 120.400 0.122 0.000 2.558 14 D HA 0.174 4.808 4.640 -0.009 0.000 0.221 14 D C -0.309 176.089 176.300 0.163 0.000 1.143 14 D CA -0.266 53.804 54.000 0.116 0.000 1.010 14 D CB -0.133 40.718 40.800 0.086 0.000 1.068 14 D HN 0.174 nan 8.370 nan 0.000 0.511 15 Q N 1.214 121.144 119.800 0.217 0.000 2.235 15 Q HA 0.235 4.570 4.340 -0.009 0.000 0.250 15 Q C 0.728 176.848 176.000 0.200 0.000 0.909 15 Q CA -0.388 55.580 55.803 0.276 0.000 0.910 15 Q CB 2.274 31.261 28.738 0.414 0.000 1.223 15 Q HN 0.284 nan 8.270 nan 0.000 0.432 16 K N 0.880 121.370 120.400 0.150 0.000 2.436 16 K HA 0.178 4.493 4.320 -0.009 0.000 0.198 16 K C 0.268 176.865 176.600 -0.005 0.000 1.174 16 K CA 0.218 56.547 56.287 0.069 0.000 0.951 16 K CB 0.746 33.271 32.500 0.041 0.000 1.040 16 K HN 0.396 nan 8.250 nan 0.000 0.536 17 N N 0.959 119.647 118.700 -0.020 0.000 2.273 17 N HA 0.175 4.910 4.740 -0.009 0.000 0.231 17 N C -0.304 175.020 175.510 -0.310 0.000 1.134 17 N CA 0.088 52.992 53.050 -0.244 0.000 0.856 17 N CB 1.042 39.293 38.487 -0.394 0.000 1.068 17 N HN 0.063 nan 8.380 nan 0.000 0.510 18 L N 1.018 122.137 121.223 -0.174 0.000 2.329 18 L HA 0.552 4.887 4.340 -0.009 0.000 0.279 18 L C -0.097 176.498 176.870 -0.458 0.000 1.014 18 L CA -0.684 53.950 54.840 -0.343 0.000 0.814 18 L CB 2.257 44.010 42.059 -0.511 0.000 1.257 18 L HN -0.176 nan 8.230 nan 0.000 0.424 19 I N 2.782 123.103 120.570 -0.414 0.000 2.312 19 I HA 0.259 4.423 4.170 -0.009 0.000 0.290 19 I C -0.736 175.172 176.117 -0.348 0.000 1.008 19 I CA -0.235 60.902 61.300 -0.272 0.000 1.226 19 I CB 0.752 38.657 38.000 -0.159 0.000 1.371 19 I HN 0.316 nan 8.210 nan 0.000 0.468 20 F N 5.090 125.023 119.950 -0.029 0.000 2.408 20 F HA 0.436 4.957 4.527 -0.010 0.000 0.344 20 F C 0.446 176.227 175.800 -0.031 0.000 1.112 20 F CA -0.315 57.664 58.000 -0.034 0.000 1.096 20 F CB 1.016 39.994 39.000 -0.037 0.000 1.129 20 F HN 0.384 nan 8.300 nan 0.000 0.486 21 Q N 1.486 121.365 119.800 0.131 0.000 2.394 21 Q HA 0.614 4.948 4.340 -0.009 0.000 0.273 21 Q C 0.419 176.445 176.000 0.043 0.000 1.089 21 Q CA -0.596 55.243 55.803 0.061 0.000 0.812 21 Q CB 2.566 31.316 28.738 0.021 0.000 1.353 21 Q HN 0.894 nan 8.270 nan 0.000 0.438 22 G N 2.141 110.950 108.800 0.016 0.000 2.550 22 G HA2 -0.300 3.655 3.960 -0.009 0.000 0.277 22 G HA3 -0.300 3.655 3.960 -0.009 0.000 0.277 22 G C -0.107 174.793 174.900 -0.000 0.000 1.190 22 G CA 0.319 45.416 45.100 -0.004 0.000 0.971 22 G HN 0.752 nan 8.290 nan 0.000 0.559 23 D N 1.955 122.349 120.400 -0.010 0.000 2.339 23 D HA 0.417 5.051 4.640 -0.009 0.000 0.217 23 D C 1.428 177.720 176.300 -0.013 0.000 1.050 23 D CA 0.824 54.813 54.000 -0.018 0.000 0.856 23 D CB -0.056 40.731 40.800 -0.023 0.000 0.922 23 D HN 0.854 nan 8.370 nan 0.000 0.518 24 A N 1.556 124.390 122.820 0.024 0.000 2.511 24 A HA 0.277 4.591 4.320 -0.009 0.000 0.242 24 A C 0.492 178.069 177.584 -0.012 0.000 1.069 24 A CA 0.262 52.335 52.037 0.060 0.000 0.763 24 A CB 0.143 19.242 19.000 0.166 0.000 1.001 24 A HN 0.244 nan 8.150 nan 0.000 0.498 25 Q N 1.319 121.072 119.800 -0.078 0.000 2.578 25 Q HA 0.568 4.902 4.340 -0.009 0.000 0.284 25 Q C -1.520 174.385 176.000 -0.158 0.000 0.960 25 Q CA -1.058 54.581 55.803 -0.275 0.000 0.809 25 Q CB 0.830 29.426 28.738 -0.235 0.000 1.462 25 Q HN 0.422 nan 8.270 nan 0.000 0.392 26 I N 1.579 122.032 120.570 -0.195 0.000 2.395 26 I HA 0.395 4.559 4.170 -0.009 0.000 0.289 26 I C -0.608 175.491 176.117 -0.031 0.000 1.023 26 I CA -0.334 60.937 61.300 -0.049 0.000 1.350 26 I CB 0.863 38.878 38.000 0.025 0.000 1.409 26 I HN 0.562 nan 8.210 nan 0.000 0.507 27 K N 4.081 124.486 120.400 0.008 0.000 2.581 27 K HA 0.343 4.657 4.320 -0.009 0.000 0.249 27 K C -0.253 176.375 176.600 0.047 0.000 0.966 27 K CA -0.950 55.346 56.287 0.016 0.000 0.811 27 K CB 1.482 33.983 32.500 0.002 0.000 1.223 27 K HN 0.810 nan 8.250 nan 0.000 0.438 28 N N 2.342 121.074 118.700 0.052 0.000 2.727 28 N HA -0.234 4.501 4.740 -0.009 0.000 0.251 28 N C -0.632 174.936 175.510 0.097 0.000 1.040 28 N CA 0.411 53.500 53.050 0.065 0.000 0.712 28 N CB -0.897 37.623 38.487 0.056 0.000 0.912 28 N HN 0.867 nan 8.380 nan 0.000 0.545 29 N N -2.549 116.224 118.700 0.122 0.000 2.708 29 N HA -0.232 4.503 4.740 -0.009 0.000 0.251 29 N C -0.532 175.132 175.510 0.255 0.000 1.123 29 N CA 1.545 54.702 53.050 0.178 0.000 0.739 29 N CB -0.721 37.852 38.487 0.143 0.000 1.113 29 N HN 0.763 nan 8.380 nan 0.000 0.561 30 A N -1.401 121.544 122.820 0.207 0.000 2.566 30 A HA 0.778 5.092 4.320 -0.009 0.000 0.292 30 A C -0.557 177.041 177.584 0.023 0.000 1.112 30 A CA -0.550 51.607 52.037 0.200 0.000 0.707 30 A CB 1.597 20.683 19.000 0.142 0.000 1.302 30 A HN 0.033 nan 8.150 nan 0.000 0.409 31 V N 2.323 122.119 119.914 -0.197 0.000 2.383 31 V HA 0.290 4.405 4.120 -0.009 0.000 0.275 31 V C -0.473 175.541 176.094 -0.133 0.000 1.036 31 V CA -0.393 61.743 62.300 -0.274 0.000 0.889 31 V CB 1.186 32.641 31.823 -0.613 0.000 0.985 31 V HN 0.767 nan 8.190 nan 0.000 0.459 32 Q N 4.797 124.561 119.800 -0.060 0.000 2.421 32 Q HA 0.388 4.723 4.340 -0.009 0.000 0.242 32 Q C 0.797 176.791 176.000 -0.011 0.000 1.024 32 Q CA -0.154 55.640 55.803 -0.014 0.000 0.891 32 Q CB 1.621 30.359 28.738 -0.000 0.000 1.222 32 Q HN 0.699 nan 8.270 nan 0.000 0.483 33 L N 0.847 122.067 121.223 -0.005 0.000 2.093 33 L HA -0.093 4.242 4.340 -0.009 0.000 0.208 33 L C 1.169 178.039 176.870 -0.001 0.000 1.085 33 L CA 1.127 55.957 54.840 -0.016 0.000 0.755 33 L CB -0.172 41.856 42.059 -0.050 0.000 0.904 33 L HN 0.470 nan 8.230 nan 0.000 0.435 34 T N -2.619 111.967 114.554 0.054 0.000 2.895 34 T HA 0.277 4.622 4.350 -0.009 0.000 0.283 34 T C -0.249 174.481 174.700 0.049 0.000 1.014 34 T CA -0.921 61.215 62.100 0.060 0.000 1.037 34 T CB 2.286 71.250 68.868 0.159 0.000 1.006 34 T HN -0.040 nan 8.240 nan 0.000 0.468 35 K N 1.352 121.763 120.400 0.018 0.000 2.485 35 K HA 0.275 4.589 4.320 -0.009 0.000 0.277 35 K C -0.070 176.531 176.600 0.001 0.000 0.990 35 K CA -0.049 56.236 56.287 -0.003 0.000 0.994 35 K CB 0.100 32.586 32.500 -0.024 0.000 0.906 35 K HN 0.940 nan 8.250 nan 0.000 0.488 36 T N 0.414 114.962 114.554 -0.009 0.000 2.906 36 T HA 0.282 4.626 4.350 -0.009 0.000 0.295 36 T C -0.577 174.109 174.700 -0.024 0.000 1.061 36 T CA -1.106 60.988 62.100 -0.009 0.000 1.000 36 T CB 1.415 70.288 68.868 0.008 0.000 1.103 36 T HN 0.663 nan 8.240 nan 0.000 0.486 37 D N 1.100 121.482 120.400 -0.029 0.000 2.398 37 D HA 0.300 4.935 4.640 -0.009 0.000 0.264 37 D C 1.473 177.762 176.300 -0.019 0.000 1.263 37 D CA -0.490 53.491 54.000 -0.031 0.000 1.037 37 D CB -0.174 40.603 40.800 -0.038 0.000 1.101 37 D HN 0.345 nan 8.370 nan 0.000 0.551 38 S N -1.397 114.292 115.700 -0.019 0.000 2.372 38 S HA -0.248 4.216 4.470 -0.009 0.000 0.227 38 S C 1.260 175.856 174.600 -0.006 0.000 1.044 38 S CA 1.614 59.806 58.200 -0.013 0.000 1.050 38 S CB -1.057 62.136 63.200 -0.013 0.000 0.901 38 S HN 0.656 nan 8.310 nan 0.000 0.447 39 N N 0.063 118.761 118.700 -0.004 0.000 2.575 39 N HA 0.426 5.161 4.740 -0.009 0.000 0.275 39 N C 0.775 176.290 175.510 0.008 0.000 1.202 39 N CA 0.310 53.362 53.050 0.003 0.000 0.945 39 N CB -0.187 38.303 38.487 0.005 0.000 1.247 39 N HN 0.647 nan 8.380 nan 0.000 0.510 40 G N -0.013 108.791 108.800 0.007 0.000 2.321 40 G HA2 -0.318 3.637 3.960 -0.009 0.000 0.287 40 G HA3 -0.318 3.637 3.960 -0.009 0.000 0.287 40 G C -0.309 174.604 174.900 0.022 0.000 1.018 40 G CA 0.339 45.448 45.100 0.014 0.000 0.855 40 G HN 0.666 nan 8.290 nan 0.000 0.507 41 N N 0.837 119.547 118.700 0.017 0.000 2.430 41 N HA 0.544 5.278 4.740 -0.009 0.000 0.292 41 N C -1.956 173.569 175.510 0.025 0.000 1.051 41 N CA -1.633 51.435 53.050 0.032 0.000 0.917 41 N CB 2.030 40.534 38.487 0.028 0.000 1.164 41 N HN 0.077 nan 8.380 nan 0.000 0.484 42 P HA 0.004 nan 4.420 nan 0.000 0.269 42 P C -0.729 176.511 177.300 -0.101 0.000 1.209 42 P CA -0.161 62.993 63.100 0.090 0.000 0.776 42 P CB 0.719 32.569 31.700 0.251 0.000 0.876 43 V N -0.835 118.970 119.914 -0.183 0.000 3.001 43 V HA 0.866 4.981 4.120 -0.009 0.000 0.314 43 V C -0.128 175.753 176.094 -0.355 0.000 1.099 43 V CA -1.360 60.692 62.300 -0.415 0.000 0.989 43 V CB 1.374 33.065 31.823 -0.220 0.000 1.040 43 V HN 0.710 nan 8.190 nan 0.000 0.434 44 A N 1.410 123.968 122.820 -0.437 0.000 2.296 44 A HA 0.666 4.981 4.320 -0.009 0.000 0.264 44 A C 0.822 178.364 177.584 -0.069 0.000 1.097 44 A CA 0.313 52.264 52.037 -0.144 0.000 0.811 44 A CB -0.068 18.878 19.000 -0.089 0.000 1.072 44 A HN 2.212 nan 8.150 nan 0.000 0.495 45 S N -0.751 114.938 115.700 -0.018 0.000 3.527 45 S HA -0.100 4.364 4.470 -0.009 0.000 0.409 45 S C -0.069 174.516 174.600 -0.025 0.000 0.900 45 S CA 1.099 59.287 58.200 -0.020 0.000 1.320 45 S CB -1.596 61.588 63.200 -0.027 0.000 0.915 45 S HN 1.675 nan 8.310 nan 0.000 0.575 46 T N 0.622 115.167 114.554 -0.015 0.000 2.956 46 T HA 0.665 5.009 4.350 -0.009 0.000 0.312 46 T C -0.879 173.801 174.700 -0.033 0.000 1.151 46 T CA -0.444 61.644 62.100 -0.021 0.000 1.024 46 T CB 1.599 70.460 68.868 -0.011 0.000 1.140 46 T HN 0.323 nan 8.240 nan 0.000 0.473 47 V N 2.426 122.314 119.914 -0.044 0.000 2.841 47 V HA 0.969 5.083 4.120 -0.009 0.000 0.310 47 V C 0.384 176.443 176.094 -0.059 0.000 1.090 47 V CA -0.475 61.785 62.300 -0.068 0.000 0.930 47 V CB 2.042 33.823 31.823 -0.069 0.000 1.014 47 V HN 1.256 nan 8.190 nan 0.000 0.425 48 G N 3.029 111.784 108.800 -0.074 0.000 2.742 48 G HA2 0.787 4.742 3.960 -0.009 0.000 0.296 48 G HA3 0.787 4.742 3.960 -0.009 0.000 0.296 48 G C -1.600 173.273 174.900 -0.045 0.000 1.436 48 G CA -0.797 44.279 45.100 -0.040 0.000 0.928 48 G HN 0.616 nan 8.290 nan 0.000 0.520 49 R N -0.114 120.384 120.500 -0.004 0.000 2.739 49 R HA 0.709 5.044 4.340 -0.009 0.000 0.271 49 R C -0.923 175.393 176.300 0.025 0.000 1.010 49 R CA -0.971 55.142 56.100 0.023 0.000 0.897 49 R CB 2.477 32.798 30.300 0.035 0.000 1.236 49 R HN 0.748 nan 8.270 nan 0.000 0.466 50 I N -1.335 119.237 120.570 0.004 0.000 2.769 50 I HA 0.649 4.813 4.170 -0.009 0.000 0.298 50 I C -1.316 174.745 176.117 -0.095 0.000 1.128 50 I CA -1.178 60.043 61.300 -0.131 0.000 1.031 50 I CB 2.242 40.089 38.000 -0.256 0.000 1.235 50 I HN 0.360 nan 8.210 nan 0.000 0.423 51 L N 3.965 125.110 121.223 -0.129 0.000 2.409 51 L HA 0.510 4.845 4.340 -0.009 0.000 0.262 51 L C -0.998 175.879 176.870 0.012 0.000 0.992 51 L CA -0.651 54.142 54.840 -0.079 0.000 0.817 51 L CB 2.601 44.583 42.059 -0.128 0.000 1.350 51 L HN 0.554 nan 8.230 nan 0.000 0.411 52 F N 0.881 120.825 119.950 -0.009 0.000 2.429 52 F HA 0.120 4.641 4.527 -0.010 0.000 0.348 52 F C 1.524 177.245 175.800 -0.131 0.000 1.109 52 F CA 0.278 58.212 58.000 -0.110 0.000 1.232 52 F CB 1.575 40.399 39.000 -0.292 0.000 1.157 52 F HN 0.650 nan 8.300 nan 0.000 0.564 53 S N 4.255 119.491 115.700 -0.773 0.000 2.368 53 S HA 0.009 4.473 4.470 -0.009 0.000 0.225 53 S C 1.056 175.451 174.600 -0.342 0.000 1.030 53 S CA 0.410 58.312 58.200 -0.497 0.000 0.999 53 S CB -0.832 62.076 63.200 -0.487 0.000 0.844 53 S HN 0.830 nan 8.310 nan 0.000 0.459 54 A N 2.096 124.672 122.820 -0.406 0.000 2.477 54 A HA 0.358 4.672 4.320 -0.009 0.000 0.246 54 A C 0.246 177.914 177.584 0.140 0.000 1.078 54 A CA -0.425 51.598 52.037 -0.023 0.000 0.770 54 A CB 0.003 19.113 19.000 0.182 0.000 1.011 54 A HN 0.623 nan 8.150 nan 0.000 0.494 55 Q N 0.744 120.622 119.800 0.130 0.000 2.327 55 Q HA 0.415 4.749 4.340 -0.009 0.000 0.254 55 Q C -0.696 175.539 176.000 0.392 0.000 0.952 55 Q CA -0.351 55.587 55.803 0.225 0.000 0.884 55 Q CB 1.416 30.268 28.738 0.190 0.000 1.224 55 Q HN 0.525 nan 8.270 nan 0.000 0.422 56 V N 1.927 122.027 119.914 0.310 0.000 2.427 56 V HA 0.090 4.204 4.120 -0.009 0.000 0.286 56 V C -0.261 175.890 176.094 0.095 0.000 1.034 56 V CA -0.496 61.947 62.300 0.239 0.000 0.893 56 V CB 1.124 33.036 31.823 0.149 0.000 0.982 56 V HN 0.739 nan 8.190 nan 0.000 0.452 57 H N 4.148 123.028 119.070 -0.316 0.000 2.969 57 H HA 0.169 4.720 4.556 -0.007 0.000 0.269 57 H C 0.776 175.876 175.328 -0.381 0.000 1.223 57 H CA -0.692 54.812 56.048 -0.906 0.000 1.400 57 H CB 0.990 30.032 29.762 -1.200 0.000 1.500 57 H HN 0.628 nan 8.280 nan 0.000 0.486 58 L N 7.031 128.183 121.223 -0.118 0.000 2.109 58 L HA 0.019 4.353 4.340 -0.009 0.000 0.207 58 L C -0.063 176.894 176.870 0.145 0.000 1.086 58 L CA 0.927 55.815 54.840 0.081 0.000 0.760 58 L CB 0.052 42.230 42.059 0.199 0.000 0.910 58 L HN 0.617 nan 8.230 nan 0.000 0.437 59 W N -1.194 119.962 121.300 -0.239 0.000 3.248 59 W HA 0.477 5.133 4.660 -0.005 0.000 0.311 59 W C -1.201 175.110 176.519 -0.346 0.000 1.258 59 W CA -0.984 56.212 57.345 -0.249 0.000 1.191 59 W CB 0.550 29.957 29.460 -0.088 0.000 1.389 59 W HN -0.074 nan 8.180 nan 0.000 0.561 60 E N 2.421 122.522 120.200 -0.166 0.000 2.220 60 E HA 0.158 4.503 4.350 -0.009 0.000 0.256 60 E C 0.692 177.322 176.600 0.051 0.000 0.881 60 E CA -0.312 55.957 56.400 -0.219 0.000 0.766 60 E CB 2.206 31.722 29.700 -0.306 0.000 1.187 60 E HN 0.550 nan 8.360 nan 0.000 0.419 61 K N 2.173 122.596 120.400 0.037 0.000 2.147 61 K HA -0.152 4.162 4.320 -0.009 0.000 0.205 61 K C 1.718 178.403 176.600 0.142 0.000 1.049 61 K CA 1.977 58.391 56.287 0.212 0.000 0.936 61 K CB 0.109 32.715 32.500 0.176 0.000 0.722 61 K HN 0.493 nan 8.250 nan 0.000 0.446 62 S N -0.012 115.741 115.700 0.088 0.000 2.368 62 S HA -0.133 4.331 4.470 -0.009 0.000 0.224 62 S C 1.988 176.649 174.600 0.101 0.000 1.029 62 S CA 1.458 59.711 58.200 0.088 0.000 0.988 62 S CB -0.353 62.893 63.200 0.077 0.000 0.838 62 S HN 0.409 nan 8.310 nan 0.000 0.462 63 S N 0.163 115.919 115.700 0.093 0.000 2.548 63 S HA 0.290 4.755 4.470 -0.009 0.000 0.215 63 S C 0.898 175.592 174.600 0.157 0.000 0.976 63 S CA 0.581 58.861 58.200 0.134 0.000 0.908 63 S CB -0.225 63.020 63.200 0.076 0.000 0.781 63 S HN 0.956 nan 8.310 nan 0.000 0.519 64 S N 0.663 116.439 115.700 0.127 0.000 3.635 64 S HA -0.173 4.292 4.470 -0.009 0.000 0.328 64 S C 0.047 174.704 174.600 0.095 0.000 1.135 64 S CA 0.253 58.536 58.200 0.140 0.000 0.942 64 S CB -1.553 61.732 63.200 0.142 0.000 0.930 64 S HN 0.785 nan 8.310 nan 0.000 0.512 65 R N 0.001 120.502 120.500 0.001 0.000 2.598 65 R HA 0.736 5.070 4.340 -0.009 0.000 0.279 65 R C -0.422 175.873 176.300 -0.008 0.000 0.984 65 R CA -0.603 55.427 56.100 -0.116 0.000 0.999 65 R CB 1.631 31.704 30.300 -0.378 0.000 1.114 65 R HN 0.167 nan 8.270 nan 0.000 0.493 66 V N 1.122 121.036 119.914 0.001 0.000 2.789 66 V HA 0.476 4.590 4.120 -0.009 0.000 0.311 66 V C -0.294 175.851 176.094 0.084 0.000 1.073 66 V CA -1.087 61.276 62.300 0.105 0.000 0.921 66 V CB 1.895 33.806 31.823 0.146 0.000 1.009 66 V HN 0.948 nan 8.190 nan 0.000 0.426 67 A N 3.600 126.510 122.820 0.151 0.000 2.340 67 A HA 0.615 4.930 4.320 -0.009 0.000 0.268 67 A C 0.182 177.925 177.584 0.265 0.000 1.100 67 A CA -0.408 51.726 52.037 0.161 0.000 0.803 67 A CB 0.209 19.317 19.000 0.180 0.000 1.043 67 A HN 0.964 nan 8.150 nan 0.000 0.488 68 N N 0.558 119.339 118.700 0.135 0.000 2.443 68 N HA 0.658 5.393 4.740 -0.009 0.000 0.295 68 N C -1.060 174.518 175.510 0.113 0.000 1.076 68 N CA -0.279 52.796 53.050 0.041 0.000 0.919 68 N CB 1.384 39.827 38.487 -0.073 0.000 1.176 68 N HN 0.565 nan 8.380 nan 0.000 0.487 69 F N -1.349 118.641 119.950 0.066 0.000 2.626 69 F HA 0.553 5.075 4.527 -0.009 0.000 0.311 69 F C -1.002 174.711 175.800 -0.145 0.000 1.088 69 F CA -1.039 56.885 58.000 -0.127 0.000 0.949 69 F CB 1.606 40.550 39.000 -0.094 0.000 1.322 69 F HN 0.563 nan 8.300 nan 0.000 0.461 70 Q N 1.784 121.549 119.800 -0.058 0.000 2.305 70 Q HA 0.584 4.918 4.340 -0.009 0.000 0.271 70 Q C -1.952 173.987 176.000 -0.101 0.000 1.046 70 Q CA -0.604 55.172 55.803 -0.044 0.000 0.798 70 Q CB 2.251 30.924 28.738 -0.109 0.000 1.286 70 Q HN 0.961 nan 8.270 nan 0.000 0.435 71 S N 3.299 119.061 115.700 0.103 0.000 2.605 71 S HA 0.365 4.830 4.470 -0.009 0.000 0.308 71 S C -1.509 173.226 174.600 0.225 0.000 1.113 71 S CA -0.437 57.898 58.200 0.225 0.000 1.049 71 S CB 1.506 64.769 63.200 0.105 0.000 1.001 71 S HN 0.682 nan 8.310 nan 0.000 0.480 72 Q N 4.174 124.162 119.800 0.314 0.000 2.340 72 Q HA 0.714 5.049 4.340 -0.009 0.000 0.268 72 Q C -1.455 174.817 176.000 0.454 0.000 1.031 72 Q CA -0.777 55.137 55.803 0.186 0.000 0.804 72 Q CB 0.996 29.790 28.738 0.093 0.000 1.286 72 Q HN 0.708 nan 8.270 nan 0.000 0.448 73 F N -0.155 119.950 119.950 0.260 0.000 2.713 73 F HA 0.750 5.271 4.527 -0.010 0.000 0.311 73 F C -1.394 174.505 175.800 0.165 0.000 1.141 73 F CA -0.973 57.195 58.000 0.279 0.000 0.939 73 F CB 1.180 40.371 39.000 0.318 0.000 1.325 73 F HN 0.377 nan 8.300 nan 0.000 0.453 74 S N 1.237 117.167 115.700 0.384 0.000 2.536 74 S HA 0.915 5.380 4.470 -0.009 0.000 0.287 74 S C -1.297 173.480 174.600 0.294 0.000 1.101 74 S CA -0.615 57.702 58.200 0.195 0.000 0.950 74 S CB 2.007 65.261 63.200 0.091 0.000 1.056 74 S HN 1.423 nan 8.310 nan 0.000 0.481 75 F N -0.743 119.251 119.950 0.074 0.000 2.662 75 F HA 0.910 5.431 4.527 -0.010 0.000 0.312 75 F C -0.804 175.040 175.800 0.073 0.000 1.113 75 F CA -0.773 57.255 58.000 0.047 0.000 0.951 75 F CB 1.255 40.255 39.000 0.000 0.000 1.344 75 F HN 0.829 nan 8.300 nan 0.000 0.462 76 S N 1.431 117.267 115.700 0.227 0.000 2.569 76 S HA 0.874 5.339 4.470 -0.009 0.000 0.280 76 S C -1.625 173.124 174.600 0.248 0.000 1.111 76 S CA -0.865 57.420 58.200 0.142 0.000 0.887 76 S CB 1.890 65.143 63.200 0.089 0.000 1.095 76 S HN 0.877 nan 8.310 nan 0.000 0.476 77 L N 1.334 122.676 121.223 0.198 0.000 2.365 77 L HA 0.685 5.020 4.340 -0.009 0.000 0.273 77 L C -0.369 176.534 176.870 0.056 0.000 1.000 77 L CA -0.611 54.302 54.840 0.122 0.000 0.819 77 L CB 2.120 44.291 42.059 0.186 0.000 1.284 77 L HN 0.727 nan 8.230 nan 0.000 0.418 78 K N 1.458 121.865 120.400 0.012 0.000 2.468 78 K HA 0.696 5.011 4.320 -0.009 0.000 0.252 78 K C -1.484 175.120 176.600 0.007 0.000 0.932 78 K CA -0.365 55.932 56.287 0.016 0.000 0.794 78 K CB 2.404 34.922 32.500 0.029 0.000 1.241 78 K HN 0.537 nan 8.250 nan 0.000 0.428 79 S N 3.065 118.767 115.700 0.003 0.000 2.533 79 S HA 0.391 4.855 4.470 -0.009 0.000 0.271 79 S C -2.394 172.202 174.600 -0.007 0.000 1.143 79 S CA -1.216 56.980 58.200 -0.006 0.000 0.891 79 S CB 1.455 64.615 63.200 -0.066 0.000 1.105 79 S HN 0.445 nan 8.310 nan 0.000 0.468 80 P HA 0.062 nan 4.420 nan 0.000 0.219 80 P C 0.799 178.090 177.300 -0.015 0.000 1.146 80 P CA 1.530 64.641 63.100 0.020 0.000 0.808 80 P CB 0.002 31.743 31.700 0.069 0.000 0.779 81 L N -1.874 119.312 121.223 -0.062 0.000 2.849 81 L HA 0.666 5.001 4.340 -0.009 0.000 0.230 81 L C 1.844 178.680 176.870 -0.058 0.000 1.589 81 L CA 0.372 55.171 54.840 -0.067 0.000 1.664 81 L CB -0.613 41.378 42.059 -0.113 0.000 2.392 81 L HN -0.198 nan 8.230 nan 0.000 0.586 82 S N -1.797 113.873 115.700 -0.050 0.000 2.593 82 S HA 0.066 4.530 4.470 -0.009 0.000 0.235 82 S C 0.736 175.330 174.600 -0.010 0.000 1.059 82 S CA 0.350 58.534 58.200 -0.028 0.000 0.953 82 S CB -0.180 63.010 63.200 -0.016 0.000 0.897 82 S HN 0.829 nan 8.310 nan 0.000 0.507 83 N N 3.103 121.793 118.700 -0.016 0.000 3.091 83 N HA 0.151 4.885 4.740 -0.009 0.000 0.301 83 N C 0.468 175.999 175.510 0.035 0.000 1.325 83 N CA 0.078 53.158 53.050 0.050 0.000 1.143 83 N CB 0.116 38.659 38.487 0.093 0.000 1.450 83 N HN 0.353 nan 8.380 nan 0.000 0.542 84 G N 0.054 108.859 108.800 0.008 0.000 2.491 84 G HA2 0.428 4.383 3.960 -0.009 0.000 0.238 84 G HA3 0.428 4.383 3.960 -0.009 0.000 0.238 84 G C -0.301 174.649 174.900 0.084 0.000 1.277 84 G CA -0.195 44.894 45.100 -0.019 0.000 0.851 84 G HN 0.474 nan 8.290 nan 0.000 0.573 85 A N 1.253 124.097 122.820 0.039 0.000 2.594 85 A HA 0.694 5.008 4.320 -0.009 0.000 0.291 85 A C 0.209 177.923 177.584 0.216 0.000 1.105 85 A CA -0.554 51.542 52.037 0.097 0.000 0.694 85 A CB 1.404 20.252 19.000 -0.254 0.000 1.291 85 A HN 0.519 nan 8.150 nan 0.000 0.410 86 D N -0.414 120.152 120.400 0.276 0.000 2.423 86 D HA 0.395 5.029 4.640 -0.009 0.000 0.212 86 D C 0.723 177.216 176.300 0.321 0.000 1.060 86 D CA 1.550 55.691 54.000 0.236 0.000 0.872 86 D CB 1.235 42.117 40.800 0.138 0.000 1.012 86 D HN 1.189 nan 8.370 nan 0.000 0.503 87 G N 0.952 109.995 108.800 0.406 0.000 2.359 87 G HA2 0.141 4.095 3.960 -0.009 0.000 0.314 87 G HA3 0.141 4.095 3.960 -0.009 0.000 0.314 87 G C -1.889 173.101 174.900 0.150 0.000 1.364 87 G CA -0.765 44.547 45.100 0.353 0.000 0.978 87 G HN 0.092 nan 8.290 nan 0.000 0.615 88 I N -0.047 120.606 120.570 0.139 0.000 2.785 88 I HA 0.862 5.027 4.170 -0.009 0.000 0.302 88 I C -0.214 175.943 176.117 0.066 0.000 1.069 88 I CA -0.953 60.330 61.300 -0.029 0.000 1.045 88 I CB 1.979 39.839 38.000 -0.233 0.000 1.236 88 I HN 1.595 nan 8.210 nan 0.000 0.429 89 A N 5.453 128.305 122.820 0.053 0.000 2.520 89 A HA 0.599 4.913 4.320 -0.009 0.000 0.298 89 A C -1.715 175.924 177.584 0.091 0.000 1.051 89 A CA -0.421 51.694 52.037 0.130 0.000 0.690 89 A CB 1.225 20.241 19.000 0.026 0.000 1.281 89 A HN 0.624 nan 8.150 nan 0.000 0.402 90 F N 3.378 123.272 119.950 -0.094 0.000 2.404 90 F HA 0.748 5.269 4.527 -0.011 0.000 0.345 90 F C -0.805 174.907 175.800 -0.148 0.000 1.110 90 F CA -1.382 56.290 58.000 -0.547 0.000 1.130 90 F CB 0.618 39.328 39.000 -0.485 0.000 1.129 90 F HN 0.577 nan 8.300 nan 0.000 0.500 91 F N 5.293 124.513 119.950 -1.216 0.000 2.629 91 F HA 0.817 5.339 4.527 -0.008 0.000 0.316 91 F C -1.936 173.311 175.800 -0.921 0.000 1.081 91 F CA -2.120 55.358 58.000 -0.871 0.000 0.954 91 F CB 1.029 39.728 39.000 -0.502 0.000 1.337 91 F HN 0.278 nan 8.300 nan 0.000 0.474 92 I N 2.115 122.346 120.570 -0.564 0.000 2.466 92 I HA 0.825 4.989 4.170 -0.009 0.000 0.289 92 I C -0.469 175.515 176.117 -0.221 0.000 1.026 92 I CA -0.874 60.126 61.300 -0.500 0.000 1.078 92 I CB 1.587 39.371 38.000 -0.360 0.000 1.249 92 I HN 1.065 nan 8.210 nan 0.000 0.429 93 A N 6.684 129.381 122.820 -0.206 0.000 2.588 93 A HA 0.856 5.171 4.320 -0.009 0.000 0.290 93 A C -2.996 174.559 177.584 -0.049 0.000 1.136 93 A CA -1.552 50.450 52.037 -0.058 0.000 0.681 93 A CB 1.411 20.452 19.000 0.067 0.000 1.282 93 A HN 0.380 nan 8.150 nan 0.000 0.421 94 P HA 0.179 nan 4.420 nan 0.000 0.268 94 P C -1.996 175.296 177.300 -0.014 0.000 1.208 94 P CA -0.576 62.527 63.100 0.005 0.000 0.777 94 P CB 0.253 31.958 31.700 0.009 0.000 0.875 95 P HA -0.190 nan 4.420 nan 0.000 0.217 95 P C 0.542 177.819 177.300 -0.039 0.000 1.148 95 P CA 1.559 64.643 63.100 -0.026 0.000 0.828 95 P CB -0.221 31.467 31.700 -0.021 0.000 0.783 96 D N -2.518 117.863 120.400 -0.031 0.000 2.336 96 D HA -0.007 4.628 4.640 -0.009 0.000 0.228 96 D C 0.302 176.586 176.300 -0.027 0.000 1.120 96 D CA 0.018 53.998 54.000 -0.033 0.000 0.839 96 D CB -1.340 39.440 40.800 -0.033 0.000 0.932 96 D HN -0.027 nan 8.370 nan 0.000 0.509 97 T N 0.492 115.035 114.554 -0.018 0.000 2.946 97 T HA 0.306 4.650 4.350 -0.009 0.000 0.311 97 T C 0.161 174.855 174.700 -0.011 0.000 1.063 97 T CA 0.403 62.498 62.100 -0.008 0.000 1.139 97 T CB 0.317 69.211 68.868 0.042 0.000 0.994 97 T HN 0.440 nan 8.240 nan 0.000 0.547 98 T N 2.194 116.728 114.554 -0.033 0.000 2.864 98 T HA 0.562 4.907 4.350 -0.009 0.000 0.299 98 T C -0.038 174.619 174.700 -0.073 0.000 1.166 98 T CA -1.017 61.060 62.100 -0.040 0.000 1.007 98 T CB 0.701 69.547 68.868 -0.036 0.000 1.219 98 T HN 0.572 nan 8.240 nan 0.000 0.506 99 I N 2.596 123.122 120.570 -0.073 0.000 2.664 99 I HA 0.192 4.356 4.170 -0.009 0.000 0.284 99 I C -2.030 174.035 176.117 -0.087 0.000 1.154 99 I CA -1.475 59.765 61.300 -0.100 0.000 1.402 99 I CB 0.094 38.047 38.000 -0.080 0.000 1.395 99 I HN 0.470 nan 8.210 nan 0.000 0.545 100 P HA 0.085 nan 4.420 nan 0.000 0.271 100 P C -0.609 176.659 177.300 -0.053 0.000 1.218 100 P CA -0.251 62.803 63.100 -0.076 0.000 0.780 100 P CB 0.541 32.187 31.700 -0.090 0.000 0.901 101 S N 1.794 117.473 115.700 -0.036 0.000 2.525 101 S HA 0.325 4.790 4.470 -0.009 0.000 0.285 101 S C 1.365 175.955 174.600 -0.017 0.000 1.283 101 S CA 0.808 58.993 58.200 -0.025 0.000 1.072 101 S CB -0.522 62.668 63.200 -0.018 0.000 0.867 101 S HN 0.928 nan 8.310 nan 0.000 0.492 102 G N 2.487 111.279 108.800 -0.014 0.000 2.221 102 G HA2 -0.291 3.663 3.960 -0.009 0.000 0.265 102 G HA3 -0.291 3.663 3.960 -0.009 0.000 0.265 102 G C 0.500 175.401 174.900 0.002 0.000 1.041 102 G CA 0.325 45.423 45.100 -0.002 0.000 0.807 102 G HN 1.076 nan 8.290 nan 0.000 0.502 103 S N -0.845 114.845 115.700 -0.015 0.000 2.614 103 S HA 0.553 5.018 4.470 -0.009 0.000 0.230 103 S C 1.419 176.011 174.600 -0.013 0.000 0.952 103 S CA 0.576 58.766 58.200 -0.016 0.000 0.949 103 S CB 0.730 63.896 63.200 -0.058 0.000 0.786 103 S HN 1.422 nan 8.310 nan 0.000 0.478 104 G N 0.688 109.486 108.800 -0.004 0.000 2.570 104 G HA2 0.494 4.448 3.960 -0.009 0.000 0.276 104 G HA3 0.494 4.448 3.960 -0.009 0.000 0.276 104 G C 0.912 175.830 174.900 0.030 0.000 1.346 104 G CA -0.121 44.978 45.100 -0.003 0.000 1.034 104 G HN 1.099 nan 8.290 nan 0.000 0.512 105 G N -0.469 108.344 108.800 0.021 0.000 2.634 105 G HA2 -0.034 3.920 3.960 -0.009 0.000 0.309 105 G HA3 -0.034 3.920 3.960 -0.009 0.000 0.309 105 G C 1.572 176.538 174.900 0.110 0.000 1.265 105 G CA 1.106 46.232 45.100 0.043 0.000 0.998 105 G HN 1.839 nan 8.290 nan 0.000 0.551 106 G N -0.261 108.666 108.800 0.212 0.000 2.535 106 G HA2 0.168 4.122 3.960 -0.009 0.000 0.218 106 G HA3 0.168 4.122 3.960 -0.009 0.000 0.218 106 G C 1.623 176.725 174.900 0.336 0.000 1.122 106 G CA 1.167 46.494 45.100 0.379 0.000 0.769 106 G HN 0.687 nan 8.290 nan 0.000 0.549 107 L N -0.236 121.095 121.223 0.181 0.000 2.591 107 L HA 0.292 4.626 4.340 -0.009 0.000 0.228 107 L C 1.150 178.059 176.870 0.065 0.000 1.133 107 L CA -0.141 54.740 54.840 0.068 0.000 0.880 107 L CB -0.145 41.940 42.059 0.043 0.000 1.033 107 L HN 0.138 nan 8.230 nan 0.000 0.450 108 L N 0.337 121.586 121.223 0.042 0.000 4.312 108 L HA -0.323 4.011 4.340 -0.009 0.000 0.427 108 L C 1.198 177.988 176.870 -0.135 0.000 1.149 108 L CA 0.452 55.271 54.840 -0.036 0.000 0.978 108 L CB -2.439 39.612 42.059 -0.014 0.000 1.963 108 L HN 0.571 nan 8.230 nan 0.000 0.970 109 G N -1.033 107.694 108.800 -0.122 0.000 2.153 109 G HA2 -0.323 3.632 3.960 -0.009 0.000 0.252 109 G HA3 -0.323 3.632 3.960 -0.009 0.000 0.252 109 G C 0.594 175.302 174.900 -0.320 0.000 0.994 109 G CA 0.510 45.496 45.100 -0.189 0.000 0.698 109 G HN 0.428 nan 8.290 nan 0.000 0.521 110 L N -2.244 118.778 121.223 -0.335 0.000 2.577 110 L HA 0.487 4.821 4.340 -0.009 0.000 0.225 110 L C 0.697 177.121 176.870 -0.743 0.000 1.053 110 L CA 0.217 54.670 54.840 -0.644 0.000 0.866 110 L CB 0.197 41.788 42.059 -0.780 0.000 1.132 110 L HN 0.146 nan 8.230 nan 0.000 0.486 111 F N -0.341 119.479 119.950 -0.217 0.000 2.593 111 F HA 0.678 5.200 4.527 -0.008 0.000 0.320 111 F C 0.343 176.056 175.800 -0.145 0.000 1.060 111 F CA -1.174 56.715 58.000 -0.185 0.000 0.940 111 F CB 1.151 40.017 39.000 -0.224 0.000 1.268 111 F HN -0.300 nan 8.300 nan 0.000 0.475 112 A N 1.961 124.831 122.820 0.084 0.000 2.304 112 A HA 0.590 4.905 4.320 -0.009 0.000 0.301 112 A C -2.039 175.558 177.584 0.022 0.000 1.132 112 A CA -1.512 50.541 52.037 0.026 0.000 0.819 112 A CB 0.571 19.576 19.000 0.008 0.000 1.094 112 A HN 0.586 nan 8.150 nan 0.000 0.492 113 P HA -0.175 nan 4.420 nan 0.000 0.215 113 P C 1.624 178.927 177.300 0.005 0.000 1.163 113 P CA 2.228 65.337 63.100 0.015 0.000 0.894 113 P CB 0.138 31.858 31.700 0.032 0.000 0.791 114 G N -1.755 107.050 108.800 0.009 0.000 2.559 114 G HA2 -0.155 3.800 3.960 -0.009 0.000 0.216 114 G HA3 -0.155 3.800 3.960 -0.009 0.000 0.216 114 G C 0.944 175.843 174.900 -0.002 0.000 1.126 114 G CA 1.533 46.637 45.100 0.006 0.000 0.778 114 G HN 0.433 nan 8.290 nan 0.000 0.543 115 T N -4.059 110.491 114.554 -0.005 0.000 3.209 115 T HA 0.572 4.917 4.350 -0.009 0.000 0.295 115 T C 1.972 176.655 174.700 -0.029 0.000 0.977 115 T CA 0.851 62.947 62.100 -0.007 0.000 0.922 115 T CB 0.671 69.549 68.868 0.016 0.000 1.152 115 T HN 0.186 nan 8.240 nan 0.000 0.527 116 A N 2.029 124.793 122.820 -0.093 0.000 2.032 116 A HA -0.094 4.220 4.320 -0.009 0.000 0.221 116 A C 2.031 179.336 177.584 -0.465 0.000 1.165 116 A CA 1.259 53.120 52.037 -0.294 0.000 0.645 116 A CB -0.461 18.288 19.000 -0.418 0.000 0.807 116 A HN 0.641 nan 8.150 nan 0.000 0.453 117 Q N -0.948 118.690 119.800 -0.270 0.000 2.155 117 Q HA 0.127 4.461 4.340 -0.009 0.000 0.220 117 Q C -0.362 175.565 176.000 -0.122 0.000 0.819 117 Q CA -0.351 55.311 55.803 -0.234 0.000 1.032 117 Q CB 0.316 28.959 28.738 -0.157 0.000 1.151 117 Q HN 0.485 nan 8.270 nan 0.000 0.487 118 N N 1.421 120.072 118.700 -0.081 0.000 2.527 118 N HA 0.017 4.751 4.740 -0.009 0.000 0.236 118 N C 0.887 176.390 175.510 -0.012 0.000 0.999 118 N CA 0.214 53.244 53.050 -0.033 0.000 0.935 118 N CB 1.311 39.790 38.487 -0.013 0.000 1.132 118 N HN 0.153 nan 8.380 nan 0.000 0.511 119 T N -0.352 114.194 114.554 -0.013 0.000 2.833 119 T HA -0.180 4.164 4.350 -0.009 0.000 0.269 119 T C 1.677 176.391 174.700 0.022 0.000 1.054 119 T CA 1.658 63.763 62.100 0.008 0.000 1.135 119 T CB -0.304 68.565 68.868 0.003 0.000 0.869 119 T HN 0.417 nan 8.240 nan 0.000 0.466 120 S N 1.042 116.752 115.700 0.017 0.000 2.607 120 S HA 0.467 4.931 4.470 -0.009 0.000 0.224 120 S C 1.910 176.524 174.600 0.022 0.000 0.969 120 S CA 0.153 58.365 58.200 0.020 0.000 0.927 120 S CB -0.315 62.895 63.200 0.016 0.000 0.772 120 S HN 0.734 nan 8.310 nan 0.000 0.533 121 A N 1.070 123.904 122.820 0.024 0.000 2.343 121 A HA 0.380 4.694 4.320 -0.009 0.000 0.223 121 A C 0.567 178.170 177.584 0.032 0.000 1.214 121 A CA -0.433 51.618 52.037 0.025 0.000 0.900 121 A CB 0.124 19.136 19.000 0.020 0.000 0.942 121 A HN 0.451 nan 8.150 nan 0.000 0.507 122 N N -0.168 118.559 118.700 0.046 0.000 2.381 122 N HA 0.452 5.187 4.740 -0.009 0.000 0.294 122 N C -1.144 174.383 175.510 0.028 0.000 1.216 122 N CA -0.326 52.751 53.050 0.044 0.000 0.803 122 N CB 1.257 39.820 38.487 0.127 0.000 1.372 122 N HN 0.198 nan 8.380 nan 0.000 0.500 123 Q N 1.041 120.838 119.800 -0.004 0.000 3.090 123 Q HA 0.463 4.797 4.340 -0.009 0.000 0.241 123 Q C -1.628 174.354 176.000 -0.030 0.000 0.958 123 Q CA -0.314 55.491 55.803 0.002 0.000 0.715 123 Q CB 1.819 30.566 28.738 0.014 0.000 1.298 123 Q HN 0.303 nan 8.270 nan 0.000 0.468 124 V N 2.439 122.336 119.914 -0.029 0.000 3.023 124 V HA 0.568 4.682 4.120 -0.009 0.000 0.294 124 V C -1.896 174.188 176.094 -0.015 0.000 1.324 124 V CA -0.496 61.768 62.300 -0.059 0.000 0.979 124 V CB 2.198 33.891 31.823 -0.216 0.000 1.093 124 V HN 0.566 nan 8.190 nan 0.000 0.434 125 I N 5.526 126.084 120.570 -0.020 0.000 2.436 125 I HA 0.890 5.054 4.170 -0.009 0.000 0.289 125 I C -0.013 176.100 176.117 -0.007 0.000 1.010 125 I CA -0.475 60.828 61.300 0.004 0.000 1.098 125 I CB 1.895 39.901 38.000 0.011 0.000 1.266 125 I HN 0.885 nan 8.210 nan 0.000 0.434 126 A N 5.488 128.326 122.820 0.031 0.000 2.539 126 A HA 0.823 5.137 4.320 -0.009 0.000 0.296 126 A C -1.462 176.173 177.584 0.085 0.000 1.073 126 A CA -0.517 51.542 52.037 0.037 0.000 0.700 126 A CB 2.034 21.039 19.000 0.009 0.000 1.296 126 A HN 0.351 nan 8.150 nan 0.000 0.405 127 V N 2.517 122.523 119.914 0.152 0.000 2.350 127 V HA 0.404 4.519 4.120 -0.009 0.000 0.285 127 V C -0.091 176.017 176.094 0.022 0.000 1.014 127 V CA -0.332 62.036 62.300 0.114 0.000 0.831 127 V CB 1.026 33.032 31.823 0.305 0.000 1.000 127 V HN 0.996 nan 8.190 nan 0.000 0.433 128 E N 4.205 124.310 120.200 -0.157 0.000 2.214 128 E HA 0.654 4.998 4.350 -0.009 0.000 0.274 128 E C -1.584 174.698 176.600 -0.531 0.000 0.977 128 E CA -0.727 55.583 56.400 -0.150 0.000 0.827 128 E CB 1.761 31.444 29.700 -0.028 0.000 1.130 128 E HN 0.401 nan 8.360 nan 0.000 0.394 129 F N 1.649 121.523 119.950 -0.126 0.000 2.443 129 F HA 0.226 4.747 4.527 -0.010 0.000 0.369 129 F C -0.358 175.435 175.800 -0.012 0.000 1.090 129 F CA -0.956 56.871 58.000 -0.288 0.000 1.129 129 F CB 1.202 39.965 39.000 -0.395 0.000 1.367 129 F HN 0.438 nan 8.300 nan 0.000 0.465 130 D N 1.698 122.112 120.400 0.024 0.000 2.317 130 D HA 0.156 4.790 4.640 -0.009 0.000 0.234 130 D C 0.997 177.442 176.300 0.243 0.000 1.112 130 D CA 0.064 54.097 54.000 0.055 0.000 0.840 130 D CB 1.463 42.079 40.800 -0.307 0.000 1.078 130 D HN 0.561 nan 8.370 nan 0.000 0.486 131 T N 0.773 115.572 114.554 0.409 0.000 3.069 131 T HA 0.199 4.544 4.350 -0.009 0.000 0.252 131 T C 0.348 175.328 174.700 0.467 0.000 1.053 131 T CA -0.370 61.990 62.100 0.435 0.000 0.964 131 T CB -0.096 69.003 68.868 0.384 0.000 1.005 131 T HN 0.194 nan 8.240 nan 0.000 0.532 132 F N 3.011 123.120 119.950 0.266 0.000 2.518 132 F HA 0.521 5.043 4.527 -0.009 0.000 0.323 132 F C -0.733 175.172 175.800 0.175 0.000 1.129 132 F CA -1.989 56.079 58.000 0.113 0.000 0.920 132 F CB 1.591 40.622 39.000 0.053 0.000 1.160 132 F HN 0.187 nan 8.300 nan 0.000 0.440 133 Y N 3.290 123.329 120.300 -0.436 0.000 2.738 133 Y HA 0.666 5.211 4.550 -0.010 0.000 0.249 133 Y C 0.255 175.880 175.900 -0.458 0.000 1.157 133 Y CA -0.985 56.935 58.100 -0.299 0.000 1.189 133 Y CB -1.002 37.380 38.460 -0.129 0.000 1.262 133 Y HN 0.556 nan 8.280 nan 0.000 0.554 134 A N 1.953 124.168 122.820 -1.009 0.000 2.573 134 A HA 0.018 4.333 4.320 -0.009 0.000 0.250 134 A C 1.132 178.519 177.584 -0.328 0.000 1.049 134 A CA 0.014 51.672 52.037 -0.631 0.000 0.767 134 A CB 0.406 19.062 19.000 -0.572 0.000 0.965 134 A HN 0.535 nan 8.150 nan 0.000 0.514 135 Q N 1.627 121.286 119.800 -0.236 0.000 2.437 135 Q HA -0.151 4.184 4.340 -0.009 0.000 0.210 135 Q C 1.268 177.162 176.000 -0.178 0.000 0.972 135 Q CA 1.529 57.210 55.803 -0.203 0.000 0.903 135 Q CB -0.111 28.544 28.738 -0.139 0.000 0.967 135 Q HN 1.005 nan 8.270 nan 0.000 0.486 136 D N -0.588 119.731 120.400 -0.136 0.000 2.183 136 D HA -0.091 4.543 4.640 -0.009 0.000 0.203 136 D C 1.556 177.800 176.300 -0.094 0.000 0.969 136 D CA 1.509 55.456 54.000 -0.089 0.000 0.842 136 D CB 0.016 40.788 40.800 -0.047 0.000 0.957 136 D HN 0.220 nan 8.370 nan 0.000 0.484 137 S N -0.721 114.915 115.700 -0.107 0.000 2.564 137 S HA 0.089 4.553 4.470 -0.009 0.000 0.231 137 S C 0.919 175.314 174.600 -0.343 0.000 1.067 137 S CA -0.510 57.632 58.200 -0.097 0.000 0.908 137 S CB -0.200 63.031 63.200 0.051 0.000 0.809 137 S HN 0.103 nan 8.310 nan 0.000 0.491 138 N N 2.788 121.188 118.700 -0.502 0.000 3.040 138 N HA 0.145 4.879 4.740 -0.009 0.000 0.305 138 N C 0.608 175.424 175.510 -1.158 0.000 1.611 138 N CA 0.515 52.878 53.050 -1.145 0.000 1.049 138 N CB 1.053 39.221 38.487 -0.532 0.000 1.342 138 N HN 0.591 nan 8.380 nan 0.000 0.497 139 T N -2.110 111.867 114.554 -0.962 0.000 2.929 139 T HA -0.143 4.201 4.350 -0.009 0.000 0.271 139 T C 1.527 176.015 174.700 -0.354 0.000 1.085 139 T CA 0.730 62.546 62.100 -0.474 0.000 1.125 139 T CB -0.402 68.335 68.868 -0.219 0.000 0.874 139 T HN 0.634 nan 8.240 nan 0.000 0.494 140 W N 1.172 122.447 121.300 -0.042 0.000 2.905 140 W HA 0.447 5.102 4.660 -0.009 0.000 0.251 140 W C -0.393 176.071 176.519 -0.092 0.000 1.305 140 W CA -0.919 56.384 57.345 -0.069 0.000 1.465 140 W CB -0.363 29.047 29.460 -0.085 0.000 1.122 140 W HN -0.054 nan 8.180 nan 0.000 0.659 141 D N 3.003 123.236 120.400 -0.277 0.000 2.283 141 D HA 0.172 4.807 4.640 -0.009 0.000 0.248 141 D C -1.812 174.316 176.300 -0.286 0.000 1.072 141 D CA -1.734 52.169 54.000 -0.161 0.000 0.929 141 D CB 0.893 41.663 40.800 -0.050 0.000 1.182 141 D HN -0.116 nan 8.370 nan 0.000 0.433 142 P HA 0.070 nan 4.420 nan 0.000 0.274 142 P C -0.191 176.692 177.300 -0.695 0.000 1.246 142 P CA -0.429 62.276 63.100 -0.660 0.000 0.795 142 P CB 0.707 31.802 31.700 -1.010 0.000 1.006 143 N N 0.815 119.154 118.700 -0.602 0.000 3.259 143 N HA 0.130 4.864 4.740 -0.009 0.000 0.308 143 N C -1.179 174.014 175.510 -0.528 0.000 1.334 143 N CA -0.250 52.614 53.050 -0.310 0.000 1.202 143 N CB -1.191 37.269 38.487 -0.046 0.000 1.485 143 N HN 0.309 nan 8.380 nan 0.000 0.549 144 Y N -3.103 116.656 120.300 -0.902 0.000 2.717 144 Y HA 0.436 4.980 4.550 -0.010 0.000 0.345 144 Y C -3.148 172.349 175.900 -0.672 0.000 1.187 144 Y CA -2.420 55.029 58.100 -1.086 0.000 1.128 144 Y CB -0.074 38.163 38.460 -0.371 0.000 1.360 144 Y HN -0.088 nan 8.280 nan 0.000 0.467 145 P HA 0.135 nan 4.420 nan 0.000 0.267 145 P C -0.834 176.761 177.300 0.492 0.000 1.200 145 P CA 1.045 64.287 63.100 0.236 0.000 0.772 145 P CB 0.690 32.497 31.700 0.178 0.000 0.855 146 H N 0.289 119.625 119.070 0.443 0.000 3.003 146 H HA 0.494 5.044 4.556 -0.009 0.000 0.327 146 H C -1.293 174.148 175.328 0.189 0.000 1.353 146 H CA -1.012 55.260 56.048 0.373 0.000 1.142 146 H CB 0.454 30.362 29.762 0.243 0.000 1.864 146 H HN 0.215 nan 8.280 nan 0.000 0.529 147 I N 0.924 121.536 120.570 0.070 0.000 2.412 147 I HA 0.582 4.746 4.170 -0.009 0.000 0.296 147 I C 0.408 176.478 176.117 -0.080 0.000 0.987 147 I CA -0.446 60.658 61.300 -0.327 0.000 1.180 147 I CB 1.943 39.653 38.000 -0.483 0.000 1.340 147 I HN 0.787 nan 8.210 nan 0.000 0.455 148 G N 6.056 114.774 108.800 -0.137 0.000 2.660 148 G HA2 0.717 4.672 3.960 -0.009 0.000 0.294 148 G HA3 0.717 4.672 3.960 -0.009 0.000 0.294 148 G C -1.214 173.650 174.900 -0.060 0.000 1.369 148 G CA -0.541 44.555 45.100 -0.006 0.000 0.912 148 G HN 0.438 nan 8.290 nan 0.000 0.479 149 I N 1.465 122.009 120.570 -0.043 0.000 2.321 149 I HA 0.260 4.425 4.170 -0.009 0.000 0.291 149 I C -0.984 175.078 176.117 -0.093 0.000 0.998 149 I CA -0.694 60.577 61.300 -0.049 0.000 1.227 149 I CB 1.761 39.730 38.000 -0.051 0.000 1.368 149 I HN 0.213 nan 8.210 nan 0.000 0.466 150 D N 6.520 126.896 120.400 -0.039 0.000 2.344 150 D HA 0.375 5.009 4.640 -0.009 0.000 0.239 150 D C -0.607 175.691 176.300 -0.005 0.000 1.064 150 D CA -0.153 53.832 54.000 -0.025 0.000 0.829 150 D CB 2.531 43.373 40.800 0.069 0.000 1.129 150 D HN 0.031 nan 8.370 nan 0.000 0.506 151 V N 4.006 123.892 119.914 -0.046 0.000 2.305 151 V HA 0.203 4.318 4.120 -0.009 0.000 0.275 151 V C 0.219 176.332 176.094 0.031 0.000 1.020 151 V CA -0.846 61.447 62.300 -0.011 0.000 0.811 151 V CB 0.653 32.443 31.823 -0.055 0.000 1.031 151 V HN 0.547 nan 8.190 nan 0.000 0.439 152 N N 1.642 120.410 118.700 0.114 0.000 2.753 152 N HA -0.183 4.552 4.740 -0.009 0.000 0.251 152 N C 0.080 175.693 175.510 0.173 0.000 1.097 152 N CA 1.629 54.782 53.050 0.171 0.000 0.786 152 N CB -0.686 37.848 38.487 0.077 0.000 1.137 152 N HN 0.791 nan 8.380 nan 0.000 0.566 153 S N -0.995 114.718 115.700 0.022 0.000 2.537 153 S HA 0.514 4.978 4.470 -0.009 0.000 0.271 153 S C 0.406 174.474 174.600 -0.886 0.000 1.148 153 S CA -0.710 57.207 58.200 -0.473 0.000 0.868 153 S CB 1.195 64.227 63.200 -0.280 0.000 1.115 153 S HN 0.024 nan 8.310 nan 0.000 0.461 154 I N 2.882 122.596 120.570 -1.425 0.000 3.111 154 I HA 0.263 4.428 4.170 -0.009 0.000 0.272 154 I C 1.144 176.838 176.117 -0.706 0.000 1.268 154 I CA 0.729 61.294 61.300 -1.224 0.000 1.467 154 I CB -0.260 36.806 38.000 -1.557 0.000 1.087 154 I HN 0.622 nan 8.210 nan 0.000 0.467 155 R N 0.933 121.132 120.500 -0.502 0.000 2.248 155 R HA 0.254 4.588 4.340 -0.009 0.000 0.337 155 R C -0.134 176.085 176.300 -0.135 0.000 1.106 155 R CA -0.142 55.854 56.100 -0.174 0.000 0.959 155 R CB 0.192 30.444 30.300 -0.080 0.000 1.075 155 R HN 0.194 nan 8.270 nan 0.000 0.480 156 S N 2.591 118.246 115.700 -0.076 0.000 2.558 156 S HA -0.077 4.387 4.470 -0.009 0.000 0.293 156 S C 1.687 176.223 174.600 -0.106 0.000 1.292 156 S CA -0.182 57.970 58.200 -0.079 0.000 1.063 156 S CB 1.167 64.358 63.200 -0.015 0.000 0.831 156 S HN 0.615 nan 8.310 nan 0.000 0.499 157 V N -0.601 119.197 119.914 -0.194 0.000 3.041 157 V HA 0.263 4.378 4.120 -0.009 0.000 0.260 157 V C 0.471 176.483 176.094 -0.136 0.000 1.105 157 V CA 1.090 63.249 62.300 -0.235 0.000 1.125 157 V CB -0.722 30.747 31.823 -0.590 0.000 0.730 157 V HN 0.639 nan 8.190 nan 0.000 0.479 158 K N 0.744 121.079 120.400 -0.108 0.000 2.557 158 K HA 0.602 4.916 4.320 -0.009 0.000 0.257 158 K C -0.638 175.979 176.600 0.028 0.000 0.933 158 K CA 0.413 56.708 56.287 0.013 0.000 0.820 158 K CB 2.079 34.637 32.500 0.097 0.000 1.330 158 K HN 0.512 nan 8.250 nan 0.000 0.432 159 T N -0.920 113.674 114.554 0.066 0.000 2.865 159 T HA 0.787 5.132 4.350 -0.009 0.000 0.294 159 T C -1.371 173.422 174.700 0.154 0.000 1.119 159 T CA -0.861 61.302 62.100 0.105 0.000 1.007 159 T CB 1.632 70.545 68.868 0.074 0.000 1.225 159 T HN 0.414 nan 8.240 nan 0.000 0.515 160 V N 0.651 120.691 119.914 0.209 0.000 2.808 160 V HA 0.609 4.724 4.120 -0.009 0.000 0.308 160 V C -0.480 175.811 176.094 0.328 0.000 1.099 160 V CA -1.067 61.371 62.300 0.231 0.000 0.920 160 V CB 1.919 33.864 31.823 0.205 0.000 1.014 160 V HN 1.195 nan 8.190 nan 0.000 0.425 161 K N 4.516 125.074 120.400 0.262 0.000 2.448 161 K HA 0.161 4.476 4.320 -0.009 0.000 0.278 161 K C -1.200 175.637 176.600 0.395 0.000 1.009 161 K CA 0.011 56.438 56.287 0.233 0.000 0.995 161 K CB 0.521 32.923 32.500 -0.163 0.000 0.917 161 K HN 0.678 nan 8.250 nan 0.000 0.481 162 W N 3.427 124.808 121.300 0.135 0.000 2.962 162 W HA 0.358 5.013 4.660 -0.009 0.000 0.341 162 W C -1.592 174.960 176.519 0.055 0.000 1.155 162 W CA -0.767 56.547 57.345 -0.053 0.000 1.165 162 W CB 1.429 30.792 29.460 -0.162 0.000 1.435 162 W HN 0.506 nan 8.180 nan 0.000 0.546 163 D N 3.611 123.642 120.400 -0.614 0.000 2.408 163 D HA 0.206 4.841 4.640 -0.009 0.000 0.243 163 D C -0.674 175.028 176.300 -0.997 0.000 1.075 163 D CA -0.681 53.013 54.000 -0.510 0.000 0.832 163 D CB 1.928 42.687 40.800 -0.068 0.000 1.162 163 D HN 0.305 nan 8.370 nan 0.000 0.515 164 R N 2.428 122.454 120.500 -0.791 0.000 2.340 164 R HA 0.295 4.630 4.340 -0.009 0.000 0.300 164 R C -0.426 175.683 176.300 -0.318 0.000 1.069 164 R CA -0.312 55.393 56.100 -0.659 0.000 0.984 164 R CB 0.661 30.745 30.300 -0.361 0.000 1.003 164 R HN 0.328 nan 8.270 nan 0.000 0.459 165 R N 3.413 123.786 120.500 -0.211 0.000 2.422 165 R HA 0.102 4.436 4.340 -0.009 0.000 0.307 165 R C -1.238 175.015 176.300 -0.078 0.000 1.004 165 R CA -0.829 55.146 56.100 -0.209 0.000 0.882 165 R CB 1.420 31.446 30.300 -0.457 0.000 1.164 165 R HN 0.674 nan 8.270 nan 0.000 0.489 166 D N 1.104 121.468 120.400 -0.060 0.000 2.487 166 D HA 0.084 4.719 4.640 -0.009 0.000 0.243 166 D C 1.294 177.590 176.300 -0.008 0.000 1.154 166 D CA 2.136 56.125 54.000 -0.018 0.000 0.876 166 D CB 0.590 41.377 40.800 -0.023 0.000 1.161 166 D HN 0.743 nan 8.370 nan 0.000 0.478 167 G N 2.869 111.683 108.800 0.022 0.000 2.189 167 G HA2 -0.324 3.631 3.960 -0.009 0.000 0.267 167 G HA3 -0.324 3.631 3.960 -0.009 0.000 0.267 167 G C 0.223 175.143 174.900 0.034 0.000 0.975 167 G CA 0.271 45.388 45.100 0.028 0.000 0.644 167 G HN 0.588 nan 8.290 nan 0.000 0.537 168 Q N 0.657 120.480 119.800 0.039 0.000 2.271 168 Q HA 0.560 4.894 4.340 -0.009 0.000 0.258 168 Q C -0.189 175.888 176.000 0.129 0.000 0.936 168 Q CA -0.323 55.521 55.803 0.068 0.000 0.909 168 Q CB 1.499 30.237 28.738 0.001 0.000 1.253 168 Q HN 0.244 nan 8.270 nan 0.000 0.440 169 S N 2.149 117.904 115.700 0.092 0.000 2.531 169 S HA 0.217 4.681 4.470 -0.009 0.000 0.279 169 S C -0.521 174.053 174.600 -0.043 0.000 1.305 169 S CA -0.485 57.715 58.200 0.000 0.000 1.058 169 S CB 0.323 63.532 63.200 0.014 0.000 0.899 169 S HN 0.361 nan 8.310 nan 0.000 0.493 170 L N 4.700 125.702 121.223 -0.368 0.000 2.296 170 L HA 0.448 4.783 4.340 -0.009 0.000 0.286 170 L C -0.687 175.931 176.870 -0.421 0.000 1.023 170 L CA -0.335 54.181 54.840 -0.541 0.000 0.812 170 L CB 0.843 42.372 42.059 -0.882 0.000 1.223 170 L HN 0.473 nan 8.230 nan 0.000 0.421 171 N N 4.784 123.328 118.700 -0.260 0.000 2.434 171 N HA 0.436 5.171 4.740 -0.009 0.000 0.272 171 N C -1.114 174.252 175.510 -0.239 0.000 1.040 171 N CA -0.282 52.656 53.050 -0.186 0.000 0.956 171 N CB 2.084 40.517 38.487 -0.091 0.000 1.108 171 N HN 0.350 nan 8.380 nan 0.000 0.481 172 V N 2.269 121.952 119.914 -0.384 0.000 2.735 172 V HA 0.455 4.569 4.120 -0.009 0.000 0.310 172 V C -0.442 175.384 176.094 -0.446 0.000 1.061 172 V CA -0.904 61.109 62.300 -0.477 0.000 0.913 172 V CB 2.123 33.423 31.823 -0.872 0.000 1.005 172 V HN 0.437 nan 8.190 nan 0.000 0.428 173 L N 5.258 126.354 121.223 -0.211 0.000 2.372 173 L HA 0.752 5.087 4.340 -0.009 0.000 0.274 173 L C -0.843 176.014 176.870 -0.020 0.000 0.988 173 L CA -0.084 54.691 54.840 -0.107 0.000 0.833 173 L CB 1.818 43.846 42.059 -0.052 0.000 1.236 173 L HN 0.465 nan 8.230 nan 0.000 0.410 174 V N 4.067 124.003 119.914 0.037 0.000 2.448 174 V HA 0.700 4.814 4.120 -0.009 0.000 0.295 174 V C -0.138 176.042 176.094 0.143 0.000 1.025 174 V CA -0.310 62.081 62.300 0.151 0.000 0.859 174 V CB 1.824 33.810 31.823 0.271 0.000 0.988 174 V HN 0.854 nan 8.190 nan 0.000 0.431 175 T N 5.127 119.728 114.554 0.078 0.000 2.893 175 T HA 0.613 4.957 4.350 -0.009 0.000 0.293 175 T C -1.222 173.394 174.700 -0.139 0.000 1.027 175 T CA -0.338 61.731 62.100 -0.051 0.000 0.988 175 T CB 1.737 70.562 68.868 -0.072 0.000 1.043 175 T HN 0.425 nan 8.240 nan 0.000 0.461 176 F N 3.433 123.005 119.950 -0.629 0.000 2.507 176 F HA 0.561 5.082 4.527 -0.010 0.000 0.328 176 F C -0.585 174.961 175.800 -0.424 0.000 1.136 176 F CA -1.101 56.510 58.000 -0.649 0.000 0.930 176 F CB 1.229 39.467 39.000 -1.270 0.000 1.166 176 F HN 0.400 nan 8.300 nan 0.000 0.436 177 N N 8.259 126.364 118.700 -0.992 0.000 2.469 177 N HA 0.325 5.059 4.740 -0.009 0.000 0.253 177 N C -2.098 172.819 175.510 -0.988 0.000 0.970 177 N CA -2.327 50.285 53.050 -0.730 0.000 0.940 177 N CB 2.185 40.419 38.487 -0.422 0.000 1.128 177 N HN 0.352 nan 8.380 nan 0.000 0.503 178 P HA -0.098 nan 4.420 nan 0.000 0.223 178 P C 1.175 178.326 177.300 -0.249 0.000 1.151 178 P CA 0.722 63.577 63.100 -0.409 0.000 0.787 178 P CB 0.580 32.217 31.700 -0.104 0.000 0.788 179 S N -0.017 115.545 115.700 -0.230 0.000 2.368 179 S HA -0.080 4.384 4.470 -0.009 0.000 0.224 179 S C 1.868 176.378 174.600 -0.150 0.000 1.029 179 S CA 2.162 60.275 58.200 -0.146 0.000 0.988 179 S CB -0.897 62.230 63.200 -0.121 0.000 0.838 179 S HN 0.378 nan 8.310 nan 0.000 0.462 180 T N -2.256 112.173 114.554 -0.208 0.000 3.001 180 T HA 0.366 4.710 4.350 -0.009 0.000 0.251 180 T C 0.671 175.260 174.700 -0.185 0.000 1.040 180 T CA -0.074 61.923 62.100 -0.171 0.000 0.985 180 T CB -0.181 68.591 68.868 -0.160 0.000 1.011 180 T HN 0.467 nan 8.240 nan 0.000 0.509 181 R N 0.792 121.115 120.500 -0.294 0.000 3.878 181 R HA -0.103 4.231 4.340 -0.009 0.000 0.330 181 R C -0.993 175.247 176.300 -0.100 0.000 1.186 181 R CA 0.515 56.493 56.100 -0.204 0.000 0.885 181 R CB -2.149 28.146 30.300 -0.009 0.000 1.377 181 R HN 0.443 nan 8.270 nan 0.000 0.523 182 N N 1.173 119.734 118.700 -0.233 0.000 2.434 182 N HA 0.192 4.926 4.740 -0.009 0.000 0.272 182 N C -0.598 174.915 175.510 0.005 0.000 1.040 182 N CA -0.347 52.657 53.050 -0.076 0.000 0.956 182 N CB 1.324 39.755 38.487 -0.094 0.000 1.108 182 N HN 0.020 nan 8.380 nan 0.000 0.481 183 L N 3.416 124.768 121.223 0.215 0.000 2.262 183 L HA 0.378 4.713 4.340 -0.009 0.000 0.288 183 L C -0.673 176.302 176.870 0.174 0.000 1.035 183 L CA -0.268 54.745 54.840 0.288 0.000 0.820 183 L CB 0.388 42.670 42.059 0.373 0.000 1.204 183 L HN 0.349 nan 8.230 nan 0.000 0.424 184 D N 4.343 124.808 120.400 0.108 0.000 2.185 184 D HA 0.500 5.135 4.640 -0.009 0.000 0.247 184 D C -0.890 175.472 176.300 0.103 0.000 1.027 184 D CA -0.149 53.902 54.000 0.085 0.000 0.861 184 D CB 2.647 43.465 40.800 0.030 0.000 1.202 184 D HN 0.255 nan 8.370 nan 0.000 0.453 185 V N 1.820 121.795 119.914 0.102 0.000 2.531 185 V HA 0.391 4.505 4.120 -0.009 0.000 0.301 185 V C -0.187 175.960 176.094 0.088 0.000 1.034 185 V CA -0.767 61.597 62.300 0.107 0.000 0.865 185 V CB 2.152 34.041 31.823 0.110 0.000 0.995 185 V HN 0.285 nan 8.190 nan 0.000 0.424 186 V N 3.732 123.689 119.914 0.072 0.000 2.525 186 V HA 0.867 4.981 4.120 -0.009 0.000 0.299 186 V C 0.046 176.176 176.094 0.061 0.000 1.034 186 V CA -0.414 61.926 62.300 0.067 0.000 0.863 186 V CB 1.768 33.611 31.823 0.033 0.000 0.999 186 V HN 1.017 nan 8.190 nan 0.000 0.423 187 A N 3.537 126.429 122.820 0.122 0.000 2.371 187 A HA 0.990 5.304 4.320 -0.009 0.000 0.311 187 A C -0.130 177.537 177.584 0.138 0.000 1.068 187 A CA -0.410 51.685 52.037 0.096 0.000 0.744 187 A CB 1.857 20.945 19.000 0.146 0.000 1.239 187 A HN 0.990 nan 8.150 nan 0.000 0.435 188 T N -0.766 113.791 114.554 0.006 0.000 2.933 188 T HA 0.681 5.026 4.350 -0.009 0.000 0.305 188 T C -0.854 173.816 174.700 -0.051 0.000 1.092 188 T CA -0.442 61.676 62.100 0.030 0.000 1.008 188 T CB 0.722 69.609 68.868 0.031 0.000 1.102 188 T HN 0.432 nan 8.240 nan 0.000 0.469 189 Y N 1.027 121.423 120.300 0.160 0.000 2.374 189 Y HA 0.384 4.928 4.550 -0.009 0.000 0.322 189 Y C 2.360 178.294 175.900 0.055 0.000 1.275 189 Y CA -0.191 57.972 58.100 0.107 0.000 1.307 189 Y CB 1.547 40.089 38.460 0.135 0.000 1.282 189 Y HN 0.928 nan 8.280 nan 0.000 0.509 190 S N -0.836 115.001 115.700 0.228 0.000 2.419 190 S HA -0.226 4.239 4.470 -0.009 0.000 0.235 190 S C 1.039 175.696 174.600 0.095 0.000 1.019 190 S CA 1.614 59.886 58.200 0.120 0.000 0.982 190 S CB -0.481 62.773 63.200 0.090 0.000 0.789 190 S HN 0.836 nan 8.310 nan 0.000 0.490 191 D N 0.324 120.790 120.400 0.110 0.000 2.349 191 D HA 0.260 4.894 4.640 -0.009 0.000 0.224 191 D C 1.426 177.764 176.300 0.063 0.000 1.029 191 D CA 0.659 54.699 54.000 0.067 0.000 0.879 191 D CB -0.637 40.189 40.800 0.044 0.000 0.906 191 D HN 0.624 nan 8.370 nan 0.000 0.528 192 G N -0.677 108.173 108.800 0.084 0.000 2.195 192 G HA2 -0.249 3.705 3.960 -0.009 0.000 0.224 192 G HA3 -0.249 3.705 3.960 -0.009 0.000 0.224 192 G C 0.388 175.316 174.900 0.047 0.000 0.990 192 G CA 0.100 45.232 45.100 0.054 0.000 0.639 192 G HN 0.419 nan 8.290 nan 0.000 0.514 193 T N 1.805 116.413 114.554 0.091 0.000 2.829 193 T HA 0.411 4.755 4.350 -0.009 0.000 0.293 193 T C 0.453 175.133 174.700 -0.032 0.000 0.970 193 T CA 0.517 62.636 62.100 0.032 0.000 1.168 193 T CB 1.124 70.085 68.868 0.156 0.000 0.911 193 T HN 0.545 nan 8.240 nan 0.000 0.535 194 R N 2.390 122.760 120.500 -0.217 0.000 2.637 194 R HA 0.508 4.842 4.340 -0.009 0.000 0.291 194 R C -1.614 174.455 176.300 -0.386 0.000 0.963 194 R CA -0.733 55.263 56.100 -0.174 0.000 0.901 194 R CB 1.084 31.346 30.300 -0.065 0.000 1.160 194 R HN 0.595 nan 8.270 nan 0.000 0.457 195 Y N 1.040 121.405 120.300 0.108 0.000 2.442 195 Y HA 0.388 4.933 4.550 -0.010 0.000 0.344 195 Y C -0.465 175.481 175.900 0.078 0.000 0.976 195 Y CA -0.815 57.359 58.100 0.123 0.000 1.040 195 Y CB 2.417 40.992 38.460 0.190 0.000 1.228 195 Y HN 0.456 nan 8.280 nan 0.000 0.451 196 E N 1.801 122.121 120.200 0.200 0.000 2.314 196 E HA 0.712 5.057 4.350 -0.009 0.000 0.272 196 E C -1.692 174.982 176.600 0.122 0.000 0.884 196 E CA -1.070 55.409 56.400 0.131 0.000 0.753 196 E CB 3.439 33.188 29.700 0.082 0.000 1.213 196 E HN 0.352 nan 8.360 nan 0.000 0.432 197 V N 1.700 121.676 119.914 0.103 0.000 2.891 197 V HA 0.658 4.772 4.120 -0.009 0.000 0.304 197 V C -1.599 174.559 176.094 0.107 0.000 1.171 197 V CA -0.245 62.116 62.300 0.101 0.000 0.943 197 V CB 2.102 33.979 31.823 0.090 0.000 1.037 197 V HN 0.849 nan 8.190 nan 0.000 0.427 198 S N 5.382 121.156 115.700 0.123 0.000 2.618 198 S HA 0.894 5.358 4.470 -0.009 0.000 0.277 198 S C -1.379 173.354 174.600 0.222 0.000 1.138 198 S CA -0.704 57.582 58.200 0.144 0.000 0.844 198 S CB 2.124 65.377 63.200 0.088 0.000 1.127 198 S HN 1.569 nan 8.310 nan 0.000 0.474 199 Y N 0.056 120.395 120.300 0.066 0.000 2.521 199 Y HA 0.487 5.031 4.550 -0.010 0.000 0.332 199 Y C -1.207 174.740 175.900 0.078 0.000 1.121 199 Y CA -0.481 57.657 58.100 0.064 0.000 1.037 199 Y CB 1.569 40.070 38.460 0.069 0.000 1.330 199 Y HN 0.977 nan 8.280 nan 0.000 0.452 200 E N 4.563 124.477 120.200 -0.477 0.000 2.194 200 E HA 0.552 4.897 4.350 -0.009 0.000 0.284 200 E C -1.875 174.595 176.600 -0.218 0.000 1.035 200 E CA -0.492 55.749 56.400 -0.265 0.000 0.836 200 E CB 1.376 30.912 29.700 -0.272 0.000 1.070 200 E HN 0.527 nan 8.360 nan 0.000 0.401 201 V N 4.497 124.486 119.914 0.125 0.000 2.851 201 V HA 0.194 4.308 4.120 -0.009 0.000 0.307 201 V C -1.539 174.670 176.094 0.191 0.000 1.129 201 V CA -0.870 61.553 62.300 0.205 0.000 0.932 201 V CB 2.127 34.148 31.823 0.330 0.000 1.024 201 V HN 0.768 nan 8.190 nan 0.000 0.426 202 D N 4.684 125.137 120.400 0.088 0.000 2.441 202 D HA 0.178 4.812 4.640 -0.009 0.000 0.221 202 D C 1.236 177.501 176.300 -0.058 0.000 1.156 202 D CA 0.329 54.348 54.000 0.031 0.000 0.896 202 D CB 1.608 42.389 40.800 -0.032 0.000 1.028 202 D HN 0.603 nan 8.370 nan 0.000 0.509 203 V N 3.028 122.881 119.914 -0.102 0.000 2.568 203 V HA -0.221 3.894 4.120 -0.009 0.000 0.253 203 V C 2.034 177.941 176.094 -0.312 0.000 1.072 203 V CA 1.143 63.323 62.300 -0.201 0.000 1.084 203 V CB -0.658 30.986 31.823 -0.298 0.000 0.676 203 V HN 0.373 nan 8.190 nan 0.000 0.469 204 R N 1.906 122.071 120.500 -0.558 0.000 2.152 204 R HA -0.070 4.265 4.340 -0.009 0.000 0.232 204 R C 2.426 178.352 176.300 -0.623 0.000 1.117 204 R CA 1.617 57.017 56.100 -1.167 0.000 0.981 204 R CB -0.493 29.068 30.300 -1.232 0.000 0.870 204 R HN 0.811 nan 8.270 nan 0.000 0.451 205 S N -0.978 114.542 115.700 -0.299 0.000 2.575 205 S HA 0.091 4.555 4.470 -0.009 0.000 0.215 205 S C 1.585 176.160 174.600 -0.042 0.000 0.966 205 S CA -0.112 58.008 58.200 -0.132 0.000 0.911 205 S CB 0.624 63.772 63.200 -0.088 0.000 0.780 205 S HN 0.014 nan 8.310 nan 0.000 0.514 206 V N 0.495 120.387 119.914 -0.037 0.000 3.151 206 V HA 0.441 4.556 4.120 -0.009 0.000 0.241 206 V C 0.453 176.583 176.094 0.059 0.000 1.173 206 V CA 0.421 62.730 62.300 0.015 0.000 1.154 206 V CB -0.028 31.800 31.823 0.008 0.000 0.898 206 V HN 0.386 nan 8.190 nan 0.000 0.473 207 L N 1.410 122.694 121.223 0.102 0.000 2.323 207 L HA 0.522 4.856 4.340 -0.009 0.000 0.265 207 L C -2.440 174.675 176.870 0.408 0.000 1.012 207 L CA -1.929 53.023 54.840 0.187 0.000 0.820 207 L CB 2.365 44.509 42.059 0.143 0.000 1.334 207 L HN 0.005 nan 8.230 nan 0.000 0.427 208 P HA 0.087 nan 4.420 nan 0.000 0.274 208 P C -0.235 177.129 177.300 0.107 0.000 1.260 208 P CA -0.232 63.019 63.100 0.251 0.000 0.793 208 P CB 0.844 32.621 31.700 0.127 0.000 1.048 209 E N -0.681 119.284 120.200 -0.392 0.000 2.106 209 E HA -0.124 4.220 4.350 -0.009 0.000 0.192 209 E C -0.057 176.307 176.600 -0.393 0.000 0.984 209 E CA 1.366 57.244 56.400 -0.870 0.000 0.806 209 E CB -0.106 29.090 29.700 -0.840 0.000 0.750 209 E HN 0.463 nan 8.360 nan 0.000 0.458 210 W N 0.782 122.010 121.300 -0.120 0.000 2.529 210 W HA 0.394 5.050 4.660 -0.005 0.000 0.321 210 W C -0.232 176.264 176.519 -0.038 0.000 1.047 210 W CA -0.758 56.551 57.345 -0.060 0.000 1.216 210 W CB 1.309 30.692 29.460 -0.128 0.000 1.357 210 W HN -0.243 nan 8.180 nan 0.000 0.489 211 V N 0.165 120.189 119.914 0.183 0.000 3.165 211 V HA 0.712 4.826 4.120 -0.009 0.000 0.309 211 V C -0.764 175.344 176.094 0.023 0.000 1.267 211 V CA -1.840 60.499 62.300 0.066 0.000 1.067 211 V CB 2.224 34.045 31.823 -0.003 0.000 1.082 211 V HN 0.565 nan 8.190 nan 0.000 0.451 212 R N 0.092 120.544 120.500 -0.081 0.000 2.750 212 R HA 0.854 5.189 4.340 -0.009 0.000 0.281 212 R C -1.207 174.905 176.300 -0.314 0.000 0.972 212 R CA -0.592 55.430 56.100 -0.130 0.000 0.912 212 R CB 2.338 32.566 30.300 -0.120 0.000 1.187 212 R HN 1.011 nan 8.270 nan 0.000 0.464 213 V N -1.166 118.565 119.914 -0.304 0.000 2.815 213 V HA 1.026 5.140 4.120 -0.009 0.000 0.314 213 V C 0.051 175.898 176.094 -0.412 0.000 1.064 213 V CA -0.324 61.682 62.300 -0.489 0.000 0.952 213 V CB 1.635 33.242 31.823 -0.360 0.000 1.020 213 V HN 0.959 nan 8.190 nan 0.000 0.439 214 G N 1.690 109.945 108.800 -0.909 0.000 2.435 214 G HA2 0.633 4.587 3.960 -0.009 0.000 0.296 214 G HA3 0.633 4.587 3.960 -0.009 0.000 0.296 214 G C -2.063 172.249 174.900 -0.981 0.000 1.240 214 G CA -0.639 44.011 45.100 -0.749 0.000 0.872 214 G HN 0.725 nan 8.290 nan 0.000 0.480 215 F N -0.162 119.614 119.950 -0.290 0.000 2.588 215 F HA 0.849 5.370 4.527 -0.011 0.000 0.314 215 F C 0.386 176.221 175.800 0.059 0.000 1.069 215 F CA -0.770 57.161 58.000 -0.115 0.000 0.931 215 F CB 2.638 41.412 39.000 -0.377 0.000 1.260 215 F HN 0.548 nan 8.300 nan 0.000 0.465 216 S N 0.908 116.675 115.700 0.112 0.000 2.546 216 S HA 0.945 5.410 4.470 -0.009 0.000 0.274 216 S C -1.487 173.025 174.600 -0.146 0.000 1.121 216 S CA -0.243 57.896 58.200 -0.102 0.000 0.887 216 S CB 1.549 64.504 63.200 -0.408 0.000 1.094 216 S HN 1.137 nan 8.310 nan 0.000 0.474 217 A N 1.680 124.376 122.820 -0.206 0.000 2.606 217 A HA 0.999 5.314 4.320 -0.009 0.000 0.293 217 A C -0.934 176.438 177.584 -0.353 0.000 1.082 217 A CA -0.173 51.646 52.037 -0.363 0.000 0.685 217 A CB 1.169 19.858 19.000 -0.517 0.000 1.284 217 A HN 1.808 nan 8.150 nan 0.000 0.408 218 A N -0.041 122.527 122.820 -0.419 0.000 2.610 218 A HA 0.889 5.204 4.320 -0.009 0.000 0.291 218 A C -0.746 176.778 177.584 -0.100 0.000 1.086 218 A CA -0.262 51.653 52.037 -0.204 0.000 0.677 218 A CB 1.336 20.273 19.000 -0.105 0.000 1.278 218 A HN 1.544 nan 8.150 nan 0.000 0.414 219 S N -0.417 115.287 115.700 0.006 0.000 2.619 219 S HA 0.643 5.107 4.470 -0.009 0.000 0.280 219 S C 0.567 175.184 174.600 0.029 0.000 1.150 219 S CA -0.027 58.223 58.200 0.083 0.000 0.978 219 S CB 1.658 64.974 63.200 0.195 0.000 1.041 219 S HN 1.428 nan 8.310 nan 0.000 0.485 220 G N 1.434 110.222 108.800 -0.020 0.000 3.348 220 G HA2 0.201 4.156 3.960 -0.009 0.000 0.180 220 G HA3 0.201 4.156 3.960 -0.009 0.000 0.180 220 G C 0.587 175.478 174.900 -0.015 0.000 1.915 220 G CA -0.109 44.969 45.100 -0.037 0.000 0.937 220 G HN 0.671 nan 8.290 nan 0.000 0.564 221 E N 0.009 120.173 120.200 -0.059 0.000 2.216 221 E HA 0.027 4.371 4.350 -0.009 0.000 0.192 221 E C 0.540 177.173 176.600 0.055 0.000 0.988 221 E CA 0.394 56.794 56.400 -0.000 0.000 0.834 221 E CB 0.172 29.857 29.700 -0.025 0.000 0.772 221 E HN 0.213 nan 8.360 nan 0.000 0.479 222 Q N 0.236 119.960 119.800 -0.128 0.000 2.222 222 Q HA 0.323 4.658 4.340 -0.009 0.000 0.252 222 Q C -0.671 175.292 176.000 -0.062 0.000 0.926 222 Q CA -0.364 55.310 55.803 -0.215 0.000 0.899 222 Q CB 1.296 29.760 28.738 -0.457 0.000 1.250 222 Q HN 0.099 nan 8.270 nan 0.000 0.441 223 Y N -1.876 118.390 120.300 -0.056 0.000 2.644 223 Y HA 0.669 5.213 4.550 -0.010 0.000 0.338 223 Y C -0.756 175.148 175.900 0.007 0.000 1.119 223 Y CA -1.220 56.879 58.100 -0.001 0.000 1.060 223 Y CB 1.415 39.877 38.460 0.004 0.000 1.294 223 Y HN 0.590 nan 8.280 nan 0.000 0.472 224 Q N -0.791 119.111 119.800 0.170 0.000 2.721 224 Q HA 0.451 4.786 4.340 -0.009 0.000 0.282 224 Q C -1.627 174.332 176.000 -0.067 0.000 0.932 224 Q CA -0.954 54.855 55.803 0.009 0.000 0.816 224 Q CB 1.672 30.344 28.738 -0.111 0.000 1.506 224 Q HN 0.912 nan 8.270 nan 0.000 0.399 225 T N -0.868 113.646 114.554 -0.066 0.000 2.899 225 T HA 0.449 4.793 4.350 -0.009 0.000 0.295 225 T C -0.577 173.992 174.700 -0.218 0.000 1.033 225 T CA -0.193 61.890 62.100 -0.028 0.000 1.084 225 T CB 0.329 69.215 68.868 0.029 0.000 0.979 225 T HN 0.617 nan 8.240 nan 0.000 0.532 226 H N 0.345 119.460 119.070 0.076 0.000 2.791 226 H HA 0.397 4.947 4.556 -0.009 0.000 0.272 226 H C -0.423 174.925 175.328 0.033 0.000 1.188 226 H CA -0.543 55.545 56.048 0.067 0.000 1.436 226 H CB 0.618 30.387 29.762 0.011 0.000 1.467 226 H HN 0.651 nan 8.280 nan 0.000 0.500 227 T N 3.656 118.297 114.554 0.146 0.000 2.738 227 T HA 0.183 4.527 4.350 -0.009 0.000 0.298 227 T C -0.024 174.737 174.700 0.101 0.000 0.962 227 T CA -0.616 61.541 62.100 0.096 0.000 0.972 227 T CB 0.523 69.450 68.868 0.099 0.000 0.928 227 T HN 0.209 nan 8.240 nan 0.000 0.474 228 L N 4.052 125.251 121.223 -0.040 0.000 2.260 228 L HA 0.368 4.703 4.340 -0.009 0.000 0.289 228 L C 0.947 177.860 176.870 0.071 0.000 1.057 228 L CA 0.294 55.069 54.840 -0.109 0.000 0.811 228 L CB 0.468 42.223 42.059 -0.506 0.000 1.184 228 L HN 0.622 nan 8.230 nan 0.000 0.429 229 E N 1.837 122.167 120.200 0.217 0.000 2.251 229 E HA 0.134 4.478 4.350 -0.009 0.000 0.194 229 E C -0.175 176.666 176.600 0.402 0.000 0.964 229 E CA 0.596 57.174 56.400 0.296 0.000 0.868 229 E CB 0.361 30.179 29.700 0.197 0.000 0.828 229 E HN 0.729 nan 8.360 nan 0.000 0.481 230 S N -0.807 115.147 115.700 0.424 0.000 2.565 230 S HA 0.537 5.001 4.470 -0.009 0.000 0.269 230 S C -2.076 172.858 174.600 0.556 0.000 1.153 230 S CA -1.076 57.341 58.200 0.362 0.000 0.835 230 S CB 1.697 65.033 63.200 0.227 0.000 1.122 230 S HN 0.212 nan 8.310 nan 0.000 0.462 231 W N 2.023 123.504 121.300 0.302 0.000 3.800 231 W HA 0.645 5.301 4.660 -0.007 0.000 0.299 231 W C -1.613 175.176 176.519 0.449 0.000 1.231 231 W CA -0.161 57.457 57.345 0.455 0.000 1.232 231 W CB 1.361 31.165 29.460 0.573 0.000 1.291 231 W HN 1.310 nan 8.180 nan 0.000 0.514 232 S N 4.816 120.711 115.700 0.326 0.000 2.536 232 S HA 0.882 5.347 4.470 -0.009 0.000 0.287 232 S C -1.645 172.818 174.600 -0.228 0.000 1.101 232 S CA -0.609 57.547 58.200 -0.072 0.000 0.950 232 S CB 2.498 65.694 63.200 -0.006 0.000 1.056 232 S HN 0.692 nan 8.310 nan 0.000 0.481 233 F N 1.140 120.574 119.950 -0.860 0.000 2.591 233 F HA 0.729 5.250 4.527 -0.011 0.000 0.309 233 F C -0.777 174.616 175.800 -0.678 0.000 1.098 233 F CA 0.012 57.541 58.000 -0.787 0.000 0.937 233 F CB 2.264 40.528 39.000 -1.227 0.000 1.250 233 F HN 0.870 nan 8.300 nan 0.000 0.447 234 T N 3.287 117.260 114.554 -0.968 0.000 2.956 234 T HA 0.694 5.039 4.350 -0.009 0.000 0.312 234 T C -1.695 172.649 174.700 -0.593 0.000 1.151 234 T CA -0.271 61.496 62.100 -0.554 0.000 1.024 234 T CB 1.092 69.775 68.868 -0.308 0.000 1.140 234 T HN 0.986 nan 8.240 nan 0.000 0.473 235 S N 2.356 117.929 115.700 -0.212 0.000 2.540 235 S HA 0.825 5.289 4.470 -0.009 0.000 0.275 235 S C -1.124 173.492 174.600 0.026 0.000 1.123 235 S CA -0.722 57.464 58.200 -0.023 0.000 0.907 235 S CB 2.053 65.368 63.200 0.192 0.000 1.081 235 S HN 0.724 nan 8.310 nan 0.000 0.476 236 T N 2.878 117.449 114.554 0.030 0.000 2.991 236 T HA 0.395 4.739 4.350 -0.009 0.000 0.303 236 T C -0.503 174.189 174.700 -0.013 0.000 1.015 236 T CA -0.603 61.499 62.100 0.003 0.000 1.007 236 T CB 0.894 69.751 68.868 -0.017 0.000 1.034 236 T HN 0.679 nan 8.240 nan 0.000 0.446 237 L N 3.995 125.184 121.223 -0.056 0.000 2.462 237 L HA 0.449 4.783 4.340 -0.009 0.000 0.272 237 L C -0.429 176.350 176.870 -0.153 0.000 1.166 237 L CA -0.078 54.687 54.840 -0.126 0.000 0.880 237 L CB 0.254 42.180 42.059 -0.221 0.000 1.142 237 L HN 0.426 nan 8.230 nan 0.000 0.473 238 L N 3.076 124.208 121.223 -0.152 0.000 2.350 238 L HA 0.445 4.779 4.340 -0.009 0.000 0.260 238 L C -1.175 175.587 176.870 -0.180 0.000 1.015 238 L CA -0.916 53.839 54.840 -0.142 0.000 0.821 238 L CB 2.021 44.050 42.059 -0.050 0.000 1.370 238 L HN 0.268 nan 8.230 nan 0.000 0.416 239 Y N 0.231 120.526 120.300 -0.007 0.000 2.350 239 Y HA 0.297 4.841 4.550 -0.009 0.000 0.340 239 Y C 0.557 176.449 175.900 -0.014 0.000 1.006 239 Y CA -0.262 57.836 58.100 -0.004 0.000 1.166 239 Y CB 1.419 39.877 38.460 -0.003 0.000 1.168 239 Y HN 0.392 nan 8.280 nan 0.000 0.502 240 T N 3.222 117.854 114.554 0.130 0.000 2.909 240 T HA 0.831 5.175 4.350 -0.009 0.000 0.286 240 T C -0.229 174.502 174.700 0.052 0.000 1.002 240 T CA -0.274 61.859 62.100 0.055 0.000 1.074 240 T CB 1.073 69.951 68.868 0.016 0.000 0.984 240 T HN 0.818 nan 8.240 nan 0.000 0.495 241 A N 0.000 122.831 122.820 0.019 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.009 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486