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 2ar6_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 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 0.000 176.118 176.000 0.197 0.000 1.003 1 Q CA 0.000 55.934 55.803 0.219 0.000 1.022 1 Q CB 0.000 28.851 28.738 0.188 0.000 1.108 2 D N 0.512 120.992 120.400 0.134 0.000 2.224 2 D HA 0.083 4.718 4.640 -0.010 0.000 0.205 2 D C -0.232 176.102 176.300 0.057 0.000 0.965 2 D CA 1.140 55.184 54.000 0.073 0.000 0.852 2 D CB 0.515 41.341 40.800 0.044 0.000 0.947 2 D HN 0.396 nan 8.370 nan 0.000 0.494 3 S N -0.465 115.283 115.700 0.080 0.000 2.542 3 S HA 0.662 5.126 4.470 -0.010 0.000 0.293 3 S C -1.084 173.579 174.600 0.104 0.000 1.089 3 S CA -0.747 57.495 58.200 0.070 0.000 0.961 3 S CB 2.519 65.745 63.200 0.042 0.000 1.062 3 S HN 0.067 nan 8.310 nan 0.000 0.483 4 L N 1.851 123.140 121.223 0.110 0.000 2.513 4 L HA 0.790 5.124 4.340 -0.010 0.000 0.261 4 L C -1.326 175.597 176.870 0.088 0.000 0.945 4 L CA 0.198 55.131 54.840 0.155 0.000 0.848 4 L CB 2.011 44.229 42.059 0.265 0.000 1.334 4 L HN 0.671 nan 8.230 nan 0.000 0.407 5 S N 3.566 119.296 115.700 0.050 0.000 2.541 5 S HA 0.917 5.381 4.470 -0.010 0.000 0.271 5 S C -1.464 173.086 174.600 -0.084 0.000 1.133 5 S CA -0.422 57.709 58.200 -0.116 0.000 0.876 5 S CB 1.669 64.797 63.200 -0.119 0.000 1.105 5 S HN 0.643 nan 8.310 nan 0.000 0.470 6 F N -1.305 118.509 119.950 -0.227 0.000 2.654 6 F HA 0.908 5.429 4.527 -0.010 0.000 0.308 6 F C -0.326 175.246 175.800 -0.380 0.000 1.108 6 F CA -0.980 56.789 58.000 -0.386 0.000 0.957 6 F CB 1.058 39.639 39.000 -0.699 0.000 1.309 6 F HN 0.717 nan 8.300 nan 0.000 0.446 7 G N 1.298 110.000 108.800 -0.164 0.000 2.707 7 G HA2 0.621 4.575 3.960 -0.010 0.000 0.299 7 G HA3 0.621 4.575 3.960 -0.010 0.000 0.299 7 G C -2.357 172.415 174.900 -0.214 0.000 1.442 7 G CA -0.705 44.316 45.100 -0.131 0.000 1.009 7 G HN 0.530 nan 8.290 nan 0.000 0.515 8 F N 2.948 122.861 119.950 -0.062 0.000 2.359 8 F HA 0.356 4.878 4.527 -0.009 0.000 0.370 8 F C -1.692 173.965 175.800 -0.237 0.000 1.077 8 F CA -2.095 55.755 58.000 -0.251 0.000 1.136 8 F CB 2.896 41.530 39.000 -0.611 0.000 1.387 8 F HN 0.298 nan 8.300 nan 0.000 0.468 9 P HA -0.027 nan 4.420 nan 0.000 0.221 9 P C 0.202 177.509 177.300 0.011 0.000 1.150 9 P CA 1.132 64.246 63.100 0.023 0.000 0.800 9 P CB 0.295 32.005 31.700 0.017 0.000 0.787 10 T N -5.117 109.402 114.554 -0.057 0.000 2.731 10 T HA 0.532 4.876 4.350 -0.010 0.000 0.300 10 T C -1.310 173.302 174.700 -0.146 0.000 1.283 10 T CA -0.699 61.399 62.100 -0.004 0.000 1.005 10 T CB 0.835 69.754 68.868 0.085 0.000 1.420 10 T HN -0.302 nan 8.240 nan 0.000 0.503 11 F N 1.381 121.449 119.950 0.198 0.000 2.453 11 F HA 0.483 5.004 4.527 -0.011 0.000 0.358 11 F C -2.578 173.326 175.800 0.174 0.000 1.129 11 F CA -2.065 56.060 58.000 0.209 0.000 1.200 11 F CB 1.326 40.406 39.000 0.134 0.000 1.431 11 F HN 0.283 nan 8.300 nan 0.000 0.503 12 P HA 0.088 nan 4.420 nan 0.000 0.270 12 P C 0.696 178.127 177.300 0.218 0.000 1.223 12 P CA 0.272 63.497 63.100 0.208 0.000 0.785 12 P CB 0.915 32.710 31.700 0.159 0.000 0.923 13 S N -0.272 115.518 115.700 0.149 0.000 2.419 13 S HA -0.164 4.301 4.470 -0.010 0.000 0.235 13 S C 0.899 175.570 174.600 0.118 0.000 1.019 13 S CA 1.322 59.590 58.200 0.113 0.000 0.982 13 S CB -0.739 62.499 63.200 0.063 0.000 0.789 13 S HN 0.618 nan 8.310 nan 0.000 0.490 14 D N 2.403 122.878 120.400 0.126 0.000 2.608 14 D HA 0.090 4.724 4.640 -0.010 0.000 0.224 14 D C -0.273 176.128 176.300 0.168 0.000 1.123 14 D CA -0.049 54.022 54.000 0.118 0.000 1.030 14 D CB -0.093 40.761 40.800 0.090 0.000 1.093 14 D HN 0.059 nan 8.370 nan 0.000 0.497 15 Q N 1.816 121.745 119.800 0.215 0.000 2.230 15 Q HA 0.286 4.620 4.340 -0.010 0.000 0.253 15 Q C 0.570 176.699 176.000 0.215 0.000 0.919 15 Q CA -0.427 55.547 55.803 0.284 0.000 0.908 15 Q CB 2.013 31.011 28.738 0.433 0.000 1.245 15 Q HN 0.266 nan 8.270 nan 0.000 0.437 16 K N 0.782 121.285 120.400 0.172 0.000 2.474 16 K HA 0.188 4.502 4.320 -0.010 0.000 0.202 16 K C 0.263 176.875 176.600 0.020 0.000 1.248 16 K CA 0.184 56.525 56.287 0.089 0.000 0.946 16 K CB 0.767 33.298 32.500 0.052 0.000 1.102 16 K HN 0.381 nan 8.250 nan 0.000 0.541 17 N N 0.984 119.690 118.700 0.010 0.000 2.238 17 N HA 0.178 4.912 4.740 -0.010 0.000 0.222 17 N C -0.314 175.033 175.510 -0.272 0.000 1.133 17 N CA 0.091 53.011 53.050 -0.217 0.000 0.854 17 N CB 0.996 39.265 38.487 -0.363 0.000 1.041 17 N HN 0.069 nan 8.380 nan 0.000 0.510 18 L N 1.039 122.194 121.223 -0.113 0.000 2.329 18 L HA 0.545 4.879 4.340 -0.010 0.000 0.279 18 L C -0.104 176.550 176.870 -0.360 0.000 1.014 18 L CA -0.680 53.993 54.840 -0.277 0.000 0.814 18 L CB 2.196 43.983 42.059 -0.454 0.000 1.257 18 L HN -0.177 nan 8.230 nan 0.000 0.424 19 I N 2.924 123.284 120.570 -0.349 0.000 2.304 19 I HA 0.258 4.422 4.170 -0.010 0.000 0.291 19 I C -0.702 175.240 176.117 -0.291 0.000 1.018 19 I CA -0.167 61.009 61.300 -0.207 0.000 1.260 19 I CB 0.681 38.600 38.000 -0.135 0.000 1.390 19 I HN 0.320 nan 8.210 nan 0.000 0.475 20 F N 5.096 125.030 119.950 -0.026 0.000 2.408 20 F HA 0.452 4.973 4.527 -0.010 0.000 0.344 20 F C 0.407 176.190 175.800 -0.029 0.000 1.112 20 F CA -0.345 57.637 58.000 -0.030 0.000 1.096 20 F CB 1.070 40.050 39.000 -0.032 0.000 1.129 20 F HN 0.384 nan 8.300 nan 0.000 0.486 21 Q N 1.582 121.459 119.800 0.129 0.000 2.394 21 Q HA 0.619 4.954 4.340 -0.010 0.000 0.273 21 Q C 0.366 176.393 176.000 0.044 0.000 1.089 21 Q CA -0.630 55.209 55.803 0.061 0.000 0.812 21 Q CB 2.566 31.316 28.738 0.020 0.000 1.353 21 Q HN 0.907 nan 8.270 nan 0.000 0.438 22 G N 2.121 110.932 108.800 0.018 0.000 2.550 22 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.277 22 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.277 22 G C -0.156 174.747 174.900 0.006 0.000 1.190 22 G CA 0.250 45.349 45.100 -0.001 0.000 0.971 22 G HN 0.742 nan 8.290 nan 0.000 0.559 23 D N 1.854 122.252 120.400 -0.003 0.000 2.340 23 D HA 0.418 5.052 4.640 -0.010 0.000 0.220 23 D C 1.428 177.731 176.300 0.005 0.000 1.039 23 D CA 0.883 54.878 54.000 -0.007 0.000 0.866 23 D CB -0.163 40.629 40.800 -0.014 0.000 0.913 23 D HN 0.877 nan 8.370 nan 0.000 0.523 24 A N 1.418 124.265 122.820 0.045 0.000 2.511 24 A HA 0.319 4.633 4.320 -0.010 0.000 0.242 24 A C 0.497 178.128 177.584 0.078 0.000 1.069 24 A CA 0.166 52.260 52.037 0.094 0.000 0.763 24 A CB 0.146 19.247 19.000 0.167 0.000 1.001 24 A HN 0.231 nan 8.150 nan 0.000 0.498 25 Q N 1.369 121.176 119.800 0.012 0.000 2.633 25 Q HA 0.598 4.932 4.340 -0.010 0.000 0.289 25 Q C -1.446 174.514 176.000 -0.065 0.000 0.940 25 Q CA -1.069 54.635 55.803 -0.165 0.000 0.785 25 Q CB 0.826 29.447 28.738 -0.194 0.000 1.467 25 Q HN 0.426 nan 8.270 nan 0.000 0.401 26 I N 1.284 121.791 120.570 -0.106 0.000 2.428 26 I HA 0.435 4.599 4.170 -0.010 0.000 0.289 26 I C -0.361 175.755 176.117 -0.002 0.000 1.019 26 I CA -0.114 61.188 61.300 0.003 0.000 1.351 26 I CB 0.671 38.710 38.000 0.065 0.000 1.412 26 I HN 0.631 nan 8.210 nan 0.000 0.513 27 K N 5.210 125.628 120.400 0.030 0.000 2.565 27 K HA 0.248 4.562 4.320 -0.010 0.000 0.251 27 K C -0.708 175.926 176.600 0.057 0.000 0.956 27 K CA -0.754 55.551 56.287 0.030 0.000 0.809 27 K CB 1.667 34.175 32.500 0.014 0.000 1.267 27 K HN 0.519 nan 8.250 nan 0.000 0.438 28 N N 3.262 121.997 118.700 0.059 0.000 2.714 28 N HA -0.207 4.527 4.740 -0.010 0.000 0.253 28 N C -0.781 174.791 175.510 0.102 0.000 1.024 28 N CA 0.856 53.948 53.050 0.070 0.000 0.726 28 N CB -0.980 37.542 38.487 0.059 0.000 0.908 28 N HN 0.871 nan 8.380 nan 0.000 0.542 29 N N -3.161 115.616 118.700 0.128 0.000 2.714 29 N HA -0.222 4.512 4.740 -0.010 0.000 0.250 29 N C -0.022 175.645 175.510 0.261 0.000 1.117 29 N CA 1.535 54.697 53.050 0.186 0.000 0.719 29 N CB -1.202 37.375 38.487 0.151 0.000 1.081 29 N HN 0.836 nan 8.380 nan 0.000 0.557 30 A N -1.193 121.756 122.820 0.214 0.000 2.566 30 A HA 0.747 5.062 4.320 -0.010 0.000 0.292 30 A C -0.363 177.238 177.584 0.027 0.000 1.112 30 A CA -0.526 51.630 52.037 0.197 0.000 0.707 30 A CB 1.799 20.882 19.000 0.137 0.000 1.302 30 A HN -0.018 nan 8.150 nan 0.000 0.409 31 V N 2.253 122.049 119.914 -0.197 0.000 2.383 31 V HA 0.313 4.428 4.120 -0.010 0.000 0.275 31 V C -0.513 175.508 176.094 -0.121 0.000 1.036 31 V CA -0.453 61.695 62.300 -0.254 0.000 0.889 31 V CB 1.289 32.763 31.823 -0.581 0.000 0.985 31 V HN 0.777 nan 8.190 nan 0.000 0.459 32 Q N 4.743 124.517 119.800 -0.044 0.000 2.421 32 Q HA 0.392 4.726 4.340 -0.010 0.000 0.242 32 Q C 0.763 176.763 176.000 -0.000 0.000 1.024 32 Q CA -0.167 55.634 55.803 -0.004 0.000 0.891 32 Q CB 1.658 30.402 28.738 0.010 0.000 1.222 32 Q HN 0.693 nan 8.270 nan 0.000 0.483 33 L N 0.870 122.092 121.223 -0.001 0.000 2.093 33 L HA -0.084 4.251 4.340 -0.010 0.000 0.208 33 L C 1.115 177.989 176.870 0.006 0.000 1.085 33 L CA 1.088 55.920 54.840 -0.014 0.000 0.755 33 L CB -0.113 41.913 42.059 -0.055 0.000 0.904 33 L HN 0.479 nan 8.230 nan 0.000 0.435 34 T N -2.759 111.832 114.554 0.062 0.000 2.918 34 T HA 0.284 4.628 4.350 -0.010 0.000 0.286 34 T C -0.258 174.472 174.700 0.050 0.000 1.026 34 T CA -0.920 61.220 62.100 0.068 0.000 1.031 34 T CB 2.333 71.306 68.868 0.176 0.000 1.046 34 T HN -0.061 nan 8.240 nan 0.000 0.479 35 K N 1.224 121.636 120.400 0.021 0.000 2.469 35 K HA 0.300 4.614 4.320 -0.010 0.000 0.274 35 K C 0.006 176.602 176.600 -0.007 0.000 0.983 35 K CA -0.014 56.271 56.287 -0.003 0.000 0.974 35 K CB 0.120 32.606 32.500 -0.022 0.000 0.913 35 K HN 0.946 nan 8.250 nan 0.000 0.493 36 T N 0.120 114.663 114.554 -0.017 0.000 2.896 36 T HA 0.300 4.644 4.350 -0.010 0.000 0.297 36 T C -0.653 174.026 174.700 -0.035 0.000 1.108 36 T CA -1.113 60.973 62.100 -0.023 0.000 1.004 36 T CB 1.436 70.302 68.868 -0.004 0.000 1.159 36 T HN 0.645 nan 8.240 nan 0.000 0.499 37 D N 0.301 120.675 120.400 -0.043 0.000 2.478 37 D HA 0.282 4.916 4.640 -0.010 0.000 0.274 37 D C 1.760 178.045 176.300 -0.026 0.000 1.234 37 D CA -0.110 53.866 54.000 -0.041 0.000 1.069 37 D CB -0.013 40.757 40.800 -0.050 0.000 1.113 37 D HN 0.538 nan 8.370 nan 0.000 0.571 38 S N -0.573 115.113 115.700 -0.024 0.000 2.400 38 S HA -0.263 4.201 4.470 -0.010 0.000 0.232 38 S C 1.023 175.617 174.600 -0.010 0.000 1.025 38 S CA 1.276 59.466 58.200 -0.016 0.000 0.993 38 S CB -0.973 62.218 63.200 -0.015 0.000 0.808 38 S HN 0.569 nan 8.310 nan 0.000 0.478 39 N N 1.324 120.018 118.700 -0.010 0.000 2.398 39 N HA 0.379 5.114 4.740 -0.010 0.000 0.188 39 N C 1.047 176.558 175.510 0.002 0.000 1.122 39 N CA 0.496 53.544 53.050 -0.003 0.000 0.866 39 N CB 0.081 38.567 38.487 -0.002 0.000 0.970 39 N HN 0.594 nan 8.380 nan 0.000 0.462 40 G N 0.162 108.961 108.800 -0.002 0.000 2.137 40 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.237 40 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.237 40 G C -0.589 174.316 174.900 0.009 0.000 1.002 40 G CA -0.403 44.699 45.100 0.005 0.000 0.702 40 G HN 0.441 nan 8.290 nan 0.000 0.515 41 N N 1.682 120.381 118.700 -0.002 0.000 2.473 41 N HA 0.505 5.240 4.740 -0.010 0.000 0.291 41 N C -2.354 173.146 175.510 -0.018 0.000 1.083 41 N CA -1.589 51.463 53.050 0.004 0.000 0.951 41 N CB 1.880 40.365 38.487 -0.003 0.000 1.164 41 N HN 0.114 nan 8.380 nan 0.000 0.480 42 P HA 0.025 nan 4.420 nan 0.000 0.272 42 P C -0.677 176.485 177.300 -0.231 0.000 1.223 42 P CA -0.171 62.929 63.100 -0.001 0.000 0.784 42 P CB 1.031 32.824 31.700 0.155 0.000 0.923 43 V N -1.515 118.245 119.914 -0.257 0.000 3.074 43 V HA 0.891 5.005 4.120 -0.010 0.000 0.314 43 V C -0.210 175.687 176.094 -0.329 0.000 1.117 43 V CA -1.391 60.640 62.300 -0.448 0.000 1.014 43 V CB 1.269 32.952 31.823 -0.234 0.000 1.057 43 V HN 0.713 nan 8.190 nan 0.000 0.438 44 A N 0.936 123.560 122.820 -0.328 0.000 2.287 44 A HA 0.694 5.008 4.320 -0.010 0.000 0.273 44 A C 0.750 178.322 177.584 -0.019 0.000 1.091 44 A CA 0.278 52.299 52.037 -0.027 0.000 0.817 44 A CB 0.474 19.514 19.000 0.067 0.000 1.069 44 A HN 2.497 nan 8.150 nan 0.000 0.492 45 S N -0.997 114.713 115.700 0.017 0.000 3.477 45 S HA -0.107 4.357 4.470 -0.010 0.000 0.426 45 S C -0.130 174.465 174.600 -0.010 0.000 0.874 45 S CA 1.054 59.253 58.200 -0.000 0.000 1.341 45 S CB -1.396 61.799 63.200 -0.009 0.000 0.917 45 S HN 2.354 nan 8.310 nan 0.000 0.607 46 T N 2.386 116.939 114.554 -0.003 0.000 2.982 46 T HA 0.664 5.008 4.350 -0.010 0.000 0.321 46 T C -1.009 173.676 174.700 -0.025 0.000 1.229 46 T CA -0.086 62.007 62.100 -0.012 0.000 1.044 46 T CB 1.763 70.629 68.868 -0.004 0.000 1.184 46 T HN 0.681 nan 8.240 nan 0.000 0.477 47 V N 2.551 122.442 119.914 -0.038 0.000 2.841 47 V HA 0.959 5.073 4.120 -0.010 0.000 0.310 47 V C 0.433 176.493 176.094 -0.056 0.000 1.090 47 V CA -0.430 61.831 62.300 -0.065 0.000 0.930 47 V CB 1.991 33.772 31.823 -0.071 0.000 1.014 47 V HN 1.264 nan 8.190 nan 0.000 0.425 48 G N 3.279 112.036 108.800 -0.072 0.000 2.733 48 G HA2 0.799 4.753 3.960 -0.010 0.000 0.297 48 G HA3 0.799 4.753 3.960 -0.010 0.000 0.297 48 G C -1.538 173.332 174.900 -0.049 0.000 1.422 48 G CA -0.796 44.281 45.100 -0.038 0.000 0.942 48 G HN 0.600 nan 8.290 nan 0.000 0.510 49 R N -0.011 120.482 120.500 -0.011 0.000 2.739 49 R HA 0.686 5.020 4.340 -0.010 0.000 0.271 49 R C -0.956 175.344 176.300 0.001 0.000 1.010 49 R CA -0.943 55.164 56.100 0.012 0.000 0.897 49 R CB 2.502 32.820 30.300 0.031 0.000 1.236 49 R HN 0.737 nan 8.270 nan 0.000 0.466 50 I N -1.254 119.300 120.570 -0.027 0.000 2.769 50 I HA 0.652 4.816 4.170 -0.010 0.000 0.298 50 I C -1.311 174.731 176.117 -0.125 0.000 1.128 50 I CA -1.190 60.005 61.300 -0.175 0.000 1.031 50 I CB 2.189 39.993 38.000 -0.326 0.000 1.235 50 I HN 0.369 nan 8.210 nan 0.000 0.423 51 L N 4.004 125.139 121.223 -0.147 0.000 2.409 51 L HA 0.521 4.855 4.340 -0.010 0.000 0.262 51 L C -0.941 175.936 176.870 0.012 0.000 0.992 51 L CA -0.642 54.140 54.840 -0.096 0.000 0.817 51 L CB 2.488 44.462 42.059 -0.142 0.000 1.350 51 L HN 0.551 nan 8.230 nan 0.000 0.411 52 F N 0.742 120.684 119.950 -0.014 0.000 2.429 52 F HA 0.142 4.663 4.527 -0.010 0.000 0.348 52 F C 1.528 177.244 175.800 -0.139 0.000 1.109 52 F CA 0.248 58.178 58.000 -0.117 0.000 1.232 52 F CB 1.587 40.381 39.000 -0.342 0.000 1.157 52 F HN 0.651 nan 8.300 nan 0.000 0.564 53 S N 4.123 119.333 115.700 -0.817 0.000 2.368 53 S HA 0.032 4.496 4.470 -0.010 0.000 0.224 53 S C 1.021 175.400 174.600 -0.369 0.000 1.029 53 S CA 0.393 58.282 58.200 -0.519 0.000 0.988 53 S CB -0.780 62.125 63.200 -0.492 0.000 0.838 53 S HN 0.816 nan 8.310 nan 0.000 0.462 54 A N 2.071 124.627 122.820 -0.439 0.000 2.440 54 A HA 0.385 4.699 4.320 -0.010 0.000 0.251 54 A C 0.234 177.893 177.584 0.125 0.000 1.089 54 A CA -0.502 51.510 52.037 -0.042 0.000 0.779 54 A CB 0.059 19.158 19.000 0.165 0.000 1.022 54 A HN 0.611 nan 8.150 nan 0.000 0.492 55 Q N 0.737 120.607 119.800 0.117 0.000 2.340 55 Q HA 0.410 4.744 4.340 -0.010 0.000 0.249 55 Q C -0.692 175.547 176.000 0.397 0.000 0.957 55 Q CA -0.363 55.569 55.803 0.215 0.000 0.882 55 Q CB 1.389 30.228 28.738 0.167 0.000 1.235 55 Q HN 0.513 nan 8.270 nan 0.000 0.439 56 V N 1.832 121.940 119.914 0.324 0.000 2.427 56 V HA 0.086 4.201 4.120 -0.010 0.000 0.286 56 V C -0.243 175.923 176.094 0.121 0.000 1.034 56 V CA -0.491 61.964 62.300 0.258 0.000 0.893 56 V CB 1.115 33.034 31.823 0.161 0.000 0.982 56 V HN 0.734 nan 8.190 nan 0.000 0.452 57 H N 4.134 123.025 119.070 -0.299 0.000 2.969 57 H HA 0.166 4.717 4.556 -0.007 0.000 0.269 57 H C 0.715 175.810 175.328 -0.388 0.000 1.223 57 H CA -0.688 54.818 56.048 -0.903 0.000 1.400 57 H CB 1.012 30.076 29.762 -1.163 0.000 1.500 57 H HN 0.613 nan 8.280 nan 0.000 0.486 58 L N 7.141 128.274 121.223 -0.150 0.000 2.095 58 L HA 0.041 4.375 4.340 -0.010 0.000 0.204 58 L C -0.050 176.889 176.870 0.114 0.000 1.080 58 L CA 0.912 55.778 54.840 0.043 0.000 0.759 58 L CB 0.063 42.213 42.059 0.152 0.000 0.914 58 L HN 0.620 nan 8.230 nan 0.000 0.439 59 W N -1.248 119.894 121.300 -0.262 0.000 3.137 59 W HA 0.495 5.151 4.660 -0.005 0.000 0.324 59 W C -1.163 175.132 176.519 -0.374 0.000 1.253 59 W CA -0.939 56.243 57.345 -0.272 0.000 1.183 59 W CB 0.661 30.055 29.460 -0.110 0.000 1.424 59 W HN -0.083 nan 8.180 nan 0.000 0.566 60 E N 1.241 121.364 120.200 -0.128 0.000 2.220 60 E HA 0.364 4.708 4.350 -0.010 0.000 0.256 60 E C 1.000 177.647 176.600 0.078 0.000 0.881 60 E CA 0.149 56.434 56.400 -0.192 0.000 0.766 60 E CB 1.741 31.264 29.700 -0.295 0.000 1.187 60 E HN 0.601 nan 8.360 nan 0.000 0.419 61 K N 1.874 122.317 120.400 0.072 0.000 2.032 61 K HA -0.194 4.121 4.320 -0.010 0.000 0.209 61 K C 1.943 178.628 176.600 0.142 0.000 1.048 61 K CA 2.357 58.781 56.287 0.228 0.000 0.927 61 K CB -1.207 31.392 32.500 0.165 0.000 0.712 61 K HN 0.612 nan 8.250 nan 0.000 0.441 62 S N 0.956 116.708 115.700 0.088 0.000 2.370 62 S HA -0.183 4.281 4.470 -0.010 0.000 0.226 62 S C 2.296 176.948 174.600 0.087 0.000 1.033 62 S CA 2.074 60.324 58.200 0.083 0.000 1.011 62 S CB -0.556 62.688 63.200 0.074 0.000 0.852 62 S HN 0.936 nan 8.310 nan 0.000 0.457 63 S N -0.113 115.627 115.700 0.066 0.000 2.535 63 S HA 0.303 4.767 4.470 -0.010 0.000 0.214 63 S C 0.915 175.556 174.600 0.069 0.000 0.980 63 S CA 0.642 58.887 58.200 0.076 0.000 0.907 63 S CB -0.186 63.009 63.200 -0.008 0.000 0.790 63 S HN 1.105 nan 8.310 nan 0.000 0.510 64 S N 0.549 116.288 115.700 0.065 0.000 3.586 64 S HA -0.174 4.290 4.470 -0.010 0.000 0.309 64 S C 0.032 174.632 174.600 -0.001 0.000 1.195 64 S CA 0.291 58.536 58.200 0.076 0.000 0.895 64 S CB -1.644 61.618 63.200 0.104 0.000 0.983 64 S HN 0.802 nan 8.310 nan 0.000 0.563 65 R N 0.012 120.447 120.500 -0.109 0.000 2.598 65 R HA 0.751 5.085 4.340 -0.010 0.000 0.279 65 R C -0.443 175.822 176.300 -0.058 0.000 0.984 65 R CA -0.566 55.406 56.100 -0.213 0.000 0.999 65 R CB 1.657 31.670 30.300 -0.478 0.000 1.114 65 R HN 0.165 nan 8.270 nan 0.000 0.493 66 V N 1.039 120.939 119.914 -0.024 0.000 2.841 66 V HA 0.473 4.587 4.120 -0.010 0.000 0.310 66 V C -0.306 175.844 176.094 0.093 0.000 1.090 66 V CA -1.123 61.234 62.300 0.095 0.000 0.930 66 V CB 1.924 33.832 31.823 0.142 0.000 1.014 66 V HN 0.953 nan 8.190 nan 0.000 0.425 67 A N 2.972 125.889 122.820 0.162 0.000 2.371 67 A HA 0.498 4.813 4.320 -0.010 0.000 0.257 67 A C 0.150 177.913 177.584 0.298 0.000 1.089 67 A CA -0.211 51.937 52.037 0.184 0.000 0.794 67 A CB 0.207 19.331 19.000 0.206 0.000 1.029 67 A HN 0.852 nan 8.150 nan 0.000 0.488 68 N N 1.258 120.053 118.700 0.158 0.000 2.421 68 N HA 0.583 5.317 4.740 -0.010 0.000 0.285 68 N C -1.275 174.308 175.510 0.122 0.000 1.027 68 N CA -0.176 52.909 53.050 0.059 0.000 0.918 68 N CB 0.822 39.281 38.487 -0.047 0.000 1.152 68 N HN 0.521 nan 8.380 nan 0.000 0.485 69 F N 0.633 120.621 119.950 0.064 0.000 2.629 69 F HA 0.528 5.050 4.527 -0.009 0.000 0.316 69 F C -0.979 174.743 175.800 -0.130 0.000 1.081 69 F CA -1.005 56.923 58.000 -0.119 0.000 0.954 69 F CB 1.381 40.326 39.000 -0.093 0.000 1.337 69 F HN 0.409 nan 8.300 nan 0.000 0.474 70 Q N 1.660 121.420 119.800 -0.068 0.000 2.289 70 Q HA 0.569 4.903 4.340 -0.010 0.000 0.270 70 Q C -1.984 173.980 176.000 -0.060 0.000 1.038 70 Q CA -0.640 55.131 55.803 -0.054 0.000 0.812 70 Q CB 2.287 30.954 28.738 -0.118 0.000 1.300 70 Q HN 0.964 nan 8.270 nan 0.000 0.427 71 S N 3.154 118.940 115.700 0.144 0.000 2.605 71 S HA 0.373 4.838 4.470 -0.010 0.000 0.308 71 S C -1.529 173.238 174.600 0.278 0.000 1.113 71 S CA -0.435 57.936 58.200 0.286 0.000 1.049 71 S CB 1.531 64.827 63.200 0.160 0.000 1.001 71 S HN 0.674 nan 8.310 nan 0.000 0.480 72 Q N 4.154 124.169 119.800 0.359 0.000 2.333 72 Q HA 0.734 5.068 4.340 -0.010 0.000 0.267 72 Q C -1.387 174.920 176.000 0.511 0.000 1.012 72 Q CA -0.778 55.166 55.803 0.235 0.000 0.824 72 Q CB 0.993 29.800 28.738 0.116 0.000 1.290 72 Q HN 0.709 nan 8.270 nan 0.000 0.449 73 F N -0.455 119.653 119.950 0.264 0.000 2.713 73 F HA 0.745 5.266 4.527 -0.010 0.000 0.311 73 F C -1.244 174.643 175.800 0.145 0.000 1.141 73 F CA -1.041 57.124 58.000 0.276 0.000 0.939 73 F CB 1.555 40.738 39.000 0.304 0.000 1.325 73 F HN 0.340 nan 8.300 nan 0.000 0.453 74 S N 1.397 117.301 115.700 0.340 0.000 2.536 74 S HA 0.884 5.348 4.470 -0.010 0.000 0.287 74 S C -1.400 173.343 174.600 0.237 0.000 1.101 74 S CA -0.552 57.728 58.200 0.134 0.000 0.950 74 S CB 1.128 64.374 63.200 0.076 0.000 1.056 74 S HN 1.121 nan 8.310 nan 0.000 0.481 75 F N 1.045 121.029 119.950 0.058 0.000 2.662 75 F HA 0.875 5.396 4.527 -0.010 0.000 0.312 75 F C -0.751 175.090 175.800 0.067 0.000 1.113 75 F CA -0.774 57.250 58.000 0.039 0.000 0.951 75 F CB 1.243 40.241 39.000 -0.004 0.000 1.344 75 F HN 0.567 nan 8.300 nan 0.000 0.462 76 S N 1.546 117.416 115.700 0.284 0.000 2.569 76 S HA 0.873 5.337 4.470 -0.010 0.000 0.280 76 S C -1.652 173.121 174.600 0.288 0.000 1.111 76 S CA -0.877 57.442 58.200 0.198 0.000 0.887 76 S CB 1.913 65.179 63.200 0.110 0.000 1.095 76 S HN 0.887 nan 8.310 nan 0.000 0.476 77 L N 1.548 122.915 121.223 0.238 0.000 2.386 77 L HA 0.858 5.192 4.340 -0.010 0.000 0.271 77 L C -0.615 176.298 176.870 0.073 0.000 0.993 77 L CA -0.859 54.064 54.840 0.138 0.000 0.819 77 L CB 2.455 44.632 42.059 0.197 0.000 1.294 77 L HN 0.934 nan 8.230 nan 0.000 0.414 78 K N 0.204 120.618 120.400 0.024 0.000 2.498 78 K HA 0.848 5.162 4.320 -0.010 0.000 0.254 78 K C -1.177 175.438 176.600 0.024 0.000 0.933 78 K CA -0.725 55.579 56.287 0.028 0.000 0.806 78 K CB 1.951 34.473 32.500 0.037 0.000 1.301 78 K HN 0.667 nan 8.250 nan 0.000 0.432 79 S N 1.107 116.823 115.700 0.027 0.000 2.533 79 S HA 0.562 5.026 4.470 -0.010 0.000 0.271 79 S C -2.316 172.303 174.600 0.033 0.000 1.143 79 S CA -1.037 57.187 58.200 0.040 0.000 0.891 79 S CB 2.002 65.199 63.200 -0.005 0.000 1.105 79 S HN 0.567 nan 8.310 nan 0.000 0.468 80 P HA 0.115 nan 4.420 nan 0.000 0.219 80 P C 0.225 177.532 177.300 0.012 0.000 1.150 80 P CA 0.678 63.809 63.100 0.051 0.000 0.814 80 P CB 0.041 31.800 31.700 0.099 0.000 0.787 81 L N -1.739 119.463 121.223 -0.034 0.000 2.475 81 L HA 0.146 4.480 4.340 -0.010 0.000 0.212 81 L C 1.677 178.518 176.870 -0.049 0.000 1.204 81 L CA 0.340 55.133 54.840 -0.077 0.000 0.843 81 L CB -0.405 41.532 42.059 -0.203 0.000 1.360 81 L HN -0.187 nan 8.230 nan 0.000 0.527 82 S N -0.930 114.743 115.700 -0.044 0.000 2.666 82 S HA 0.082 4.546 4.470 -0.010 0.000 0.239 82 S C 0.366 174.961 174.600 -0.008 0.000 1.031 82 S CA -0.258 57.930 58.200 -0.021 0.000 1.015 82 S CB -0.104 63.089 63.200 -0.013 0.000 0.981 82 S HN 0.795 nan 8.310 nan 0.000 0.547 83 N N 1.221 119.910 118.700 -0.018 0.000 2.610 83 N HA 0.303 5.037 4.740 -0.010 0.000 0.309 83 N C 0.267 175.798 175.510 0.035 0.000 1.536 83 N CA -0.274 52.799 53.050 0.038 0.000 0.954 83 N CB -0.065 38.462 38.487 0.066 0.000 1.310 83 N HN 0.170 nan 8.380 nan 0.000 0.502 84 G N -0.285 108.518 108.800 0.005 0.000 2.414 84 G HA2 0.463 4.417 3.960 -0.010 0.000 0.236 84 G HA3 0.463 4.417 3.960 -0.010 0.000 0.236 84 G C -0.415 174.533 174.900 0.079 0.000 1.293 84 G CA 0.162 45.252 45.100 -0.016 0.000 0.869 84 G HN 0.668 nan 8.290 nan 0.000 0.556 85 A N 1.439 124.276 122.820 0.029 0.000 2.566 85 A HA 0.709 5.023 4.320 -0.010 0.000 0.292 85 A C 0.270 177.974 177.584 0.201 0.000 1.112 85 A CA -0.567 51.522 52.037 0.086 0.000 0.707 85 A CB 1.447 20.290 19.000 -0.261 0.000 1.302 85 A HN 0.523 nan 8.150 nan 0.000 0.409 86 D N -0.482 120.079 120.400 0.268 0.000 2.423 86 D HA 0.393 5.027 4.640 -0.010 0.000 0.212 86 D C 0.691 177.175 176.300 0.307 0.000 1.060 86 D CA 1.521 55.654 54.000 0.222 0.000 0.872 86 D CB 1.241 42.116 40.800 0.125 0.000 1.012 86 D HN 1.166 nan 8.370 nan 0.000 0.503 87 G N 0.980 110.013 108.800 0.388 0.000 2.359 87 G HA2 0.143 4.097 3.960 -0.010 0.000 0.314 87 G HA3 0.143 4.097 3.960 -0.010 0.000 0.314 87 G C -1.895 173.046 174.900 0.068 0.000 1.364 87 G CA -0.787 44.505 45.100 0.320 0.000 0.978 87 G HN 0.090 nan 8.290 nan 0.000 0.615 88 I N 0.042 120.665 120.570 0.088 0.000 2.689 88 I HA 0.857 5.021 4.170 -0.010 0.000 0.299 88 I C -0.154 175.999 176.117 0.061 0.000 1.059 88 I CA -0.994 60.266 61.300 -0.067 0.000 1.055 88 I CB 1.948 39.787 38.000 -0.267 0.000 1.243 88 I HN 1.521 nan 8.210 nan 0.000 0.425 89 A N 5.720 128.573 122.820 0.056 0.000 2.486 89 A HA 0.599 4.913 4.320 -0.010 0.000 0.300 89 A C -1.619 176.045 177.584 0.133 0.000 1.048 89 A CA -0.429 51.692 52.037 0.140 0.000 0.696 89 A CB 1.194 20.200 19.000 0.010 0.000 1.278 89 A HN 0.632 nan 8.150 nan 0.000 0.405 90 F N 3.425 123.360 119.950 -0.025 0.000 2.404 90 F HA 0.745 5.265 4.527 -0.011 0.000 0.345 90 F C -0.787 174.945 175.800 -0.114 0.000 1.110 90 F CA -1.336 56.379 58.000 -0.476 0.000 1.130 90 F CB 0.608 39.358 39.000 -0.415 0.000 1.129 90 F HN 0.579 nan 8.300 nan 0.000 0.500 91 F N 5.163 124.358 119.950 -1.258 0.000 2.643 91 F HA 0.822 5.345 4.527 -0.008 0.000 0.314 91 F C -1.982 173.256 175.800 -0.937 0.000 1.096 91 F CA -2.071 55.396 58.000 -0.889 0.000 0.953 91 F CB 1.058 39.749 39.000 -0.515 0.000 1.345 91 F HN 0.286 nan 8.300 nan 0.000 0.468 92 I N 2.088 122.336 120.570 -0.537 0.000 2.499 92 I HA 0.833 4.997 4.170 -0.010 0.000 0.288 92 I C -0.480 175.516 176.117 -0.202 0.000 1.048 92 I CA -0.875 60.139 61.300 -0.477 0.000 1.062 92 I CB 1.599 39.399 38.000 -0.333 0.000 1.238 92 I HN 1.067 nan 8.210 nan 0.000 0.426 93 A N 6.546 129.252 122.820 -0.189 0.000 2.588 93 A HA 0.887 5.201 4.320 -0.010 0.000 0.290 93 A C -3.005 174.552 177.584 -0.045 0.000 1.136 93 A CA -1.606 50.402 52.037 -0.047 0.000 0.681 93 A CB 1.430 20.474 19.000 0.072 0.000 1.282 93 A HN 0.375 nan 8.150 nan 0.000 0.421 94 P HA 0.198 nan 4.420 nan 0.000 0.268 94 P C -1.983 175.308 177.300 -0.016 0.000 1.208 94 P CA -0.680 62.423 63.100 0.005 0.000 0.777 94 P CB 0.242 31.948 31.700 0.011 0.000 0.875 95 P HA -0.189 nan 4.420 nan 0.000 0.217 95 P C 0.580 177.854 177.300 -0.042 0.000 1.148 95 P CA 1.554 64.635 63.100 -0.032 0.000 0.828 95 P CB -0.230 31.453 31.700 -0.029 0.000 0.783 96 D N -2.484 117.896 120.400 -0.033 0.000 2.325 96 D HA -0.010 4.625 4.640 -0.010 0.000 0.225 96 D C 0.356 176.640 176.300 -0.027 0.000 1.096 96 D CA 0.064 54.043 54.000 -0.034 0.000 0.844 96 D CB -1.332 39.447 40.800 -0.034 0.000 0.925 96 D HN -0.010 nan 8.370 nan 0.000 0.513 97 T N 0.564 115.107 114.554 -0.018 0.000 2.946 97 T HA 0.289 4.633 4.350 -0.010 0.000 0.311 97 T C 0.156 174.850 174.700 -0.011 0.000 1.063 97 T CA 0.429 62.524 62.100 -0.008 0.000 1.139 97 T CB 0.316 69.208 68.868 0.039 0.000 0.994 97 T HN 0.438 nan 8.240 nan 0.000 0.547 98 T N 2.204 116.738 114.554 -0.033 0.000 2.864 98 T HA 0.563 4.907 4.350 -0.010 0.000 0.299 98 T C -0.034 174.622 174.700 -0.073 0.000 1.166 98 T CA -1.011 61.065 62.100 -0.039 0.000 1.007 98 T CB 0.700 69.546 68.868 -0.036 0.000 1.219 98 T HN 0.573 nan 8.240 nan 0.000 0.506 99 I N 2.658 123.182 120.570 -0.075 0.000 2.662 99 I HA 0.190 4.354 4.170 -0.010 0.000 0.285 99 I C -2.029 174.034 176.117 -0.090 0.000 1.161 99 I CA -1.468 59.769 61.300 -0.105 0.000 1.415 99 I CB 0.150 38.099 38.000 -0.084 0.000 1.385 99 I HN 0.462 nan 8.210 nan 0.000 0.552 100 P HA 0.096 nan 4.420 nan 0.000 0.271 100 P C -0.649 176.619 177.300 -0.055 0.000 1.218 100 P CA -0.283 62.771 63.100 -0.077 0.000 0.780 100 P CB 0.566 32.214 31.700 -0.088 0.000 0.901 101 S N 1.435 117.113 115.700 -0.037 0.000 2.533 101 S HA 0.352 4.816 4.470 -0.010 0.000 0.282 101 S C 1.407 175.996 174.600 -0.018 0.000 1.304 101 S CA 0.811 58.995 58.200 -0.026 0.000 1.063 101 S CB -0.385 62.804 63.200 -0.018 0.000 0.881 101 S HN 0.916 nan 8.310 nan 0.000 0.493 102 G N 2.286 111.077 108.800 -0.015 0.000 2.153 102 G HA2 -0.311 3.643 3.960 -0.010 0.000 0.252 102 G HA3 -0.311 3.643 3.960 -0.010 0.000 0.252 102 G C 0.612 175.511 174.900 -0.001 0.000 0.994 102 G CA 0.379 45.477 45.100 -0.004 0.000 0.698 102 G HN 1.080 nan 8.290 nan 0.000 0.521 103 S N -0.387 115.300 115.700 -0.021 0.000 2.710 103 S HA 0.528 4.993 4.470 -0.010 0.000 0.224 103 S C 1.474 176.059 174.600 -0.023 0.000 0.948 103 S CA 0.704 58.888 58.200 -0.026 0.000 0.949 103 S CB 0.468 63.624 63.200 -0.074 0.000 0.778 103 S HN 1.422 nan 8.310 nan 0.000 0.498 104 G N 0.747 109.541 108.800 -0.010 0.000 2.525 104 G HA2 0.508 4.462 3.960 -0.010 0.000 0.276 104 G HA3 0.508 4.462 3.960 -0.010 0.000 0.276 104 G C 0.873 175.788 174.900 0.025 0.000 1.388 104 G CA -0.185 44.910 45.100 -0.008 0.000 1.050 104 G HN 1.118 nan 8.290 nan 0.000 0.520 105 G N -0.747 108.065 108.800 0.019 0.000 2.614 105 G HA2 0.019 3.974 3.960 -0.010 0.000 0.303 105 G HA3 0.019 3.974 3.960 -0.010 0.000 0.303 105 G C 1.482 176.445 174.900 0.105 0.000 1.270 105 G CA 0.956 46.079 45.100 0.039 0.000 0.988 105 G HN 1.817 nan 8.290 nan 0.000 0.551 106 G N -0.397 108.529 108.800 0.210 0.000 2.653 106 G HA2 0.202 4.156 3.960 -0.010 0.000 0.212 106 G HA3 0.202 4.156 3.960 -0.010 0.000 0.212 106 G C 1.568 176.672 174.900 0.339 0.000 1.138 106 G CA 1.087 46.412 45.100 0.376 0.000 0.782 106 G HN 0.653 nan 8.290 nan 0.000 0.535 107 L N -0.333 120.999 121.223 0.181 0.000 2.591 107 L HA 0.294 4.629 4.340 -0.010 0.000 0.228 107 L C 1.183 178.089 176.870 0.060 0.000 1.133 107 L CA -0.123 54.763 54.840 0.077 0.000 0.880 107 L CB -0.110 41.977 42.059 0.047 0.000 1.033 107 L HN 0.144 nan 8.230 nan 0.000 0.450 108 L N 0.276 121.518 121.223 0.032 0.000 4.312 108 L HA -0.323 4.012 4.340 -0.010 0.000 0.427 108 L C 1.193 177.964 176.870 -0.164 0.000 1.149 108 L CA 0.414 55.221 54.840 -0.055 0.000 0.978 108 L CB -2.462 39.577 42.059 -0.032 0.000 1.963 108 L HN 0.561 nan 8.230 nan 0.000 0.970 109 G N -1.024 107.684 108.800 -0.152 0.000 2.148 109 G HA2 -0.326 3.628 3.960 -0.010 0.000 0.254 109 G HA3 -0.326 3.628 3.960 -0.010 0.000 0.254 109 G C 0.587 175.270 174.900 -0.362 0.000 0.981 109 G CA 0.500 45.468 45.100 -0.220 0.000 0.670 109 G HN 0.415 nan 8.290 nan 0.000 0.528 110 L N -2.081 118.899 121.223 -0.405 0.000 2.537 110 L HA 0.498 4.832 4.340 -0.010 0.000 0.224 110 L C 0.612 176.971 176.870 -0.852 0.000 1.065 110 L CA 0.221 54.616 54.840 -0.742 0.000 0.860 110 L CB 0.232 41.728 42.059 -0.939 0.000 1.086 110 L HN 0.155 nan 8.230 nan 0.000 0.482 111 F N -0.414 119.406 119.950 -0.217 0.000 2.588 111 F HA 0.659 5.181 4.527 -0.008 0.000 0.314 111 F C 0.279 175.991 175.800 -0.147 0.000 1.069 111 F CA -1.107 56.781 58.000 -0.186 0.000 0.931 111 F CB 1.254 40.118 39.000 -0.227 0.000 1.260 111 F HN -0.310 nan 8.300 nan 0.000 0.465 112 A N 2.432 125.301 122.820 0.082 0.000 2.327 112 A HA 0.550 4.864 4.320 -0.010 0.000 0.283 112 A C -1.978 175.618 177.584 0.019 0.000 1.127 112 A CA -1.472 50.580 52.037 0.025 0.000 0.810 112 A CB 0.470 19.474 19.000 0.008 0.000 1.066 112 A HN 0.591 nan 8.150 nan 0.000 0.492 113 P HA -0.219 nan 4.420 nan 0.000 0.217 113 P C 1.654 178.954 177.300 0.000 0.000 1.162 113 P CA 2.374 65.481 63.100 0.012 0.000 0.901 113 P CB 0.144 31.861 31.700 0.029 0.000 0.793 114 G N -1.851 106.951 108.800 0.004 0.000 2.471 114 G HA2 -0.158 3.796 3.960 -0.010 0.000 0.219 114 G HA3 -0.158 3.796 3.960 -0.010 0.000 0.219 114 G C 0.991 175.884 174.900 -0.011 0.000 1.125 114 G CA 1.519 46.619 45.100 0.001 0.000 0.775 114 G HN 0.427 nan 8.290 nan 0.000 0.548 115 T N -3.289 111.256 114.554 -0.015 0.000 3.145 115 T HA 0.588 4.933 4.350 -0.010 0.000 0.281 115 T C 2.032 176.696 174.700 -0.060 0.000 1.003 115 T CA 0.801 62.888 62.100 -0.021 0.000 0.901 115 T CB 0.821 69.694 68.868 0.007 0.000 1.112 115 T HN 0.197 nan 8.240 nan 0.000 0.535 116 A N 2.130 124.875 122.820 -0.126 0.000 1.986 116 A HA -0.128 4.186 4.320 -0.010 0.000 0.220 116 A C 2.089 179.356 177.584 -0.529 0.000 1.171 116 A CA 1.297 53.122 52.037 -0.354 0.000 0.640 116 A CB -0.470 18.259 19.000 -0.451 0.000 0.811 116 A HN 0.633 nan 8.150 nan 0.000 0.451 117 Q N -1.141 118.472 119.800 -0.311 0.000 2.179 117 Q HA 0.110 4.444 4.340 -0.010 0.000 0.213 117 Q C -0.367 175.544 176.000 -0.149 0.000 0.833 117 Q CA -0.368 55.277 55.803 -0.263 0.000 0.990 117 Q CB 0.265 28.901 28.738 -0.171 0.000 1.132 117 Q HN 0.468 nan 8.270 nan 0.000 0.493 118 N N 1.447 120.080 118.700 -0.112 0.000 2.558 118 N HA 0.006 4.740 4.740 -0.010 0.000 0.233 118 N C 0.843 176.331 175.510 -0.037 0.000 1.038 118 N CA 0.164 53.181 53.050 -0.054 0.000 0.934 118 N CB 1.178 39.647 38.487 -0.030 0.000 1.175 118 N HN 0.136 nan 8.380 nan 0.000 0.512 119 T N -0.539 113.994 114.554 -0.035 0.000 2.929 119 T HA -0.087 4.257 4.350 -0.010 0.000 0.271 119 T C 1.415 176.122 174.700 0.012 0.000 1.085 119 T CA 1.050 63.143 62.100 -0.010 0.000 1.125 119 T CB -0.059 68.802 68.868 -0.011 0.000 0.874 119 T HN 0.260 nan 8.240 nan 0.000 0.494 120 S N 1.098 116.803 115.700 0.008 0.000 2.527 120 S HA 0.425 4.889 4.470 -0.010 0.000 0.222 120 S C 2.098 176.710 174.600 0.019 0.000 0.985 120 S CA 0.378 58.587 58.200 0.015 0.000 0.921 120 S CB -0.169 63.037 63.200 0.011 0.000 0.772 120 S HN 0.769 nan 8.310 nan 0.000 0.529 121 A N 1.320 124.152 122.820 0.020 0.000 2.348 121 A HA 0.302 4.616 4.320 -0.010 0.000 0.224 121 A C 0.468 178.074 177.584 0.037 0.000 1.227 121 A CA -0.241 51.810 52.037 0.024 0.000 0.885 121 A CB 0.191 19.201 19.000 0.017 0.000 0.933 121 A HN 0.300 nan 8.150 nan 0.000 0.506 122 N N -0.229 118.503 118.700 0.054 0.000 2.380 122 N HA 0.420 5.155 4.740 -0.010 0.000 0.290 122 N C -1.180 174.360 175.510 0.050 0.000 1.236 122 N CA -0.343 52.748 53.050 0.068 0.000 0.780 122 N CB 1.312 39.904 38.487 0.174 0.000 1.438 122 N HN 0.195 nan 8.380 nan 0.000 0.491 123 Q N 1.210 121.024 119.800 0.024 0.000 3.021 123 Q HA 0.450 4.784 4.340 -0.010 0.000 0.234 123 Q C -1.701 174.298 176.000 -0.002 0.000 0.930 123 Q CA -0.325 55.492 55.803 0.024 0.000 0.714 123 Q CB 1.875 30.630 28.738 0.028 0.000 1.325 123 Q HN 0.345 nan 8.270 nan 0.000 0.473 124 V N 2.855 122.772 119.914 0.005 0.000 3.023 124 V HA 0.557 4.671 4.120 -0.010 0.000 0.294 124 V C -1.935 174.166 176.094 0.012 0.000 1.324 124 V CA -0.478 61.806 62.300 -0.026 0.000 0.979 124 V CB 2.237 33.962 31.823 -0.163 0.000 1.093 124 V HN 0.588 nan 8.190 nan 0.000 0.434 125 I N 5.545 126.115 120.570 0.000 0.000 2.436 125 I HA 0.885 5.050 4.170 -0.010 0.000 0.289 125 I C 0.033 176.156 176.117 0.010 0.000 1.010 125 I CA -0.432 60.884 61.300 0.026 0.000 1.098 125 I CB 1.866 39.889 38.000 0.038 0.000 1.266 125 I HN 0.903 nan 8.210 nan 0.000 0.434 126 A N 5.573 128.420 122.820 0.044 0.000 2.556 126 A HA 0.851 5.165 4.320 -0.010 0.000 0.294 126 A C -1.466 176.177 177.584 0.099 0.000 1.091 126 A CA -0.528 51.535 52.037 0.043 0.000 0.704 126 A CB 2.084 21.084 19.000 0.001 0.000 1.300 126 A HN 0.352 nan 8.150 nan 0.000 0.406 127 V N 2.302 122.314 119.914 0.163 0.000 2.376 127 V HA 0.409 4.523 4.120 -0.010 0.000 0.287 127 V C -0.191 175.919 176.094 0.027 0.000 1.015 127 V CA -0.358 62.019 62.300 0.127 0.000 0.834 127 V CB 1.120 33.138 31.823 0.325 0.000 1.001 127 V HN 1.008 nan 8.190 nan 0.000 0.428 128 E N 4.184 124.292 120.200 -0.155 0.000 2.214 128 E HA 0.672 5.016 4.350 -0.010 0.000 0.274 128 E C -1.592 174.674 176.600 -0.556 0.000 0.977 128 E CA -0.731 55.574 56.400 -0.158 0.000 0.827 128 E CB 1.839 31.524 29.700 -0.024 0.000 1.130 128 E HN 0.400 nan 8.360 nan 0.000 0.394 129 F N 1.619 121.492 119.950 -0.128 0.000 2.443 129 F HA 0.229 4.750 4.527 -0.010 0.000 0.369 129 F C -0.403 175.378 175.800 -0.031 0.000 1.090 129 F CA -0.925 56.883 58.000 -0.320 0.000 1.129 129 F CB 1.301 40.057 39.000 -0.407 0.000 1.367 129 F HN 0.439 nan 8.300 nan 0.000 0.465 130 D N 1.740 122.150 120.400 0.016 0.000 2.329 130 D HA 0.169 4.803 4.640 -0.010 0.000 0.232 130 D C 0.953 177.392 176.300 0.232 0.000 1.088 130 D CA -0.012 54.016 54.000 0.046 0.000 0.835 130 D CB 1.492 42.103 40.800 -0.314 0.000 1.078 130 D HN 0.559 nan 8.370 nan 0.000 0.495 131 T N 0.738 115.534 114.554 0.403 0.000 3.069 131 T HA 0.202 4.546 4.350 -0.010 0.000 0.252 131 T C 0.380 175.349 174.700 0.448 0.000 1.053 131 T CA -0.345 62.012 62.100 0.428 0.000 0.964 131 T CB -0.082 69.011 68.868 0.376 0.000 1.005 131 T HN 0.202 nan 8.240 nan 0.000 0.532 132 F N 2.882 122.977 119.950 0.241 0.000 2.518 132 F HA 0.531 5.052 4.527 -0.010 0.000 0.323 132 F C -0.825 175.052 175.800 0.128 0.000 1.129 132 F CA -1.946 56.090 58.000 0.061 0.000 0.920 132 F CB 1.628 40.640 39.000 0.021 0.000 1.160 132 F HN 0.190 nan 8.300 nan 0.000 0.440 133 Y N 3.229 123.254 120.300 -0.459 0.000 2.768 133 Y HA 0.659 5.203 4.550 -0.010 0.000 0.249 133 Y C 0.155 175.782 175.900 -0.455 0.000 1.146 133 Y CA -0.975 56.946 58.100 -0.298 0.000 1.171 133 Y CB -0.973 37.413 38.460 -0.123 0.000 1.249 133 Y HN 0.577 nan 8.280 nan 0.000 0.567 134 A N 1.970 124.197 122.820 -0.988 0.000 2.573 134 A HA 0.028 4.342 4.320 -0.010 0.000 0.250 134 A C 1.122 178.516 177.584 -0.316 0.000 1.049 134 A CA 0.030 51.701 52.037 -0.610 0.000 0.767 134 A CB 0.430 19.095 19.000 -0.559 0.000 0.965 134 A HN 0.548 nan 8.150 nan 0.000 0.514 135 Q N 1.619 121.286 119.800 -0.222 0.000 2.437 135 Q HA -0.148 4.186 4.340 -0.010 0.000 0.210 135 Q C 1.182 177.077 176.000 -0.174 0.000 0.972 135 Q CA 1.486 57.172 55.803 -0.194 0.000 0.903 135 Q CB -0.070 28.590 28.738 -0.130 0.000 0.967 135 Q HN 1.010 nan 8.270 nan 0.000 0.486 136 D N -0.501 119.818 120.400 -0.135 0.000 2.162 136 D HA -0.087 4.547 4.640 -0.010 0.000 0.203 136 D C 1.632 177.873 176.300 -0.098 0.000 0.967 136 D CA 1.459 55.405 54.000 -0.091 0.000 0.840 136 D CB -0.007 40.762 40.800 -0.051 0.000 0.972 136 D HN 0.195 nan 8.370 nan 0.000 0.482 137 S N -0.492 115.143 115.700 -0.108 0.000 2.545 137 S HA 0.073 4.537 4.470 -0.010 0.000 0.232 137 S C 1.057 175.452 174.600 -0.342 0.000 1.070 137 S CA -0.394 57.748 58.200 -0.097 0.000 0.923 137 S CB -0.288 62.937 63.200 0.041 0.000 0.806 137 S HN 0.094 nan 8.310 nan 0.000 0.506 138 N N 2.834 121.235 118.700 -0.497 0.000 3.170 138 N HA 0.143 4.878 4.740 -0.010 0.000 0.305 138 N C 0.549 175.349 175.510 -1.183 0.000 1.499 138 N CA 0.498 52.857 53.050 -1.152 0.000 1.110 138 N CB 0.900 39.071 38.487 -0.527 0.000 1.390 138 N HN 0.621 nan 8.380 nan 0.000 0.508 139 T N -2.327 111.644 114.554 -0.971 0.000 2.897 139 T HA -0.144 4.200 4.350 -0.010 0.000 0.271 139 T C 1.489 175.984 174.700 -0.342 0.000 1.084 139 T CA 0.693 62.511 62.100 -0.469 0.000 1.123 139 T CB -0.398 68.349 68.868 -0.201 0.000 0.865 139 T HN 0.633 nan 8.240 nan 0.000 0.496 140 W N 0.969 122.245 121.300 -0.040 0.000 3.003 140 W HA 0.479 5.134 4.660 -0.009 0.000 0.257 140 W C -0.427 176.035 176.519 -0.095 0.000 1.308 140 W CA -0.989 56.314 57.345 -0.070 0.000 1.529 140 W CB -0.289 29.121 29.460 -0.084 0.000 1.115 140 W HN -0.086 nan 8.180 nan 0.000 0.659 141 D N 2.892 123.113 120.400 -0.299 0.000 2.283 141 D HA 0.185 4.820 4.640 -0.010 0.000 0.248 141 D C -1.865 174.256 176.300 -0.298 0.000 1.072 141 D CA -1.831 52.060 54.000 -0.182 0.000 0.929 141 D CB 0.933 41.691 40.800 -0.071 0.000 1.182 141 D HN -0.142 nan 8.370 nan 0.000 0.433 142 P HA 0.086 nan 4.420 nan 0.000 0.274 142 P C -0.070 176.805 177.300 -0.709 0.000 1.246 142 P CA -0.453 62.248 63.100 -0.666 0.000 0.795 142 P CB 0.687 31.788 31.700 -0.999 0.000 1.006 143 N N 0.779 119.113 118.700 -0.611 0.000 3.111 143 N HA 0.096 4.830 4.740 -0.010 0.000 0.302 143 N C -1.098 174.093 175.510 -0.532 0.000 1.317 143 N CA -0.144 52.709 53.050 -0.329 0.000 1.151 143 N CB -1.278 37.174 38.487 -0.059 0.000 1.456 143 N HN 0.314 nan 8.380 nan 0.000 0.547 144 Y N -3.970 115.806 120.300 -0.874 0.000 2.732 144 Y HA 0.489 5.034 4.550 -0.010 0.000 0.342 144 Y C -3.151 172.352 175.900 -0.663 0.000 1.203 144 Y CA -2.618 54.844 58.100 -1.063 0.000 1.092 144 Y CB -0.002 38.240 38.460 -0.364 0.000 1.345 144 Y HN -0.100 nan 8.280 nan 0.000 0.458 145 P HA 0.206 nan 4.420 nan 0.000 0.269 145 P C -0.869 176.715 177.300 0.474 0.000 1.209 145 P CA 0.748 63.989 63.100 0.235 0.000 0.776 145 P CB 0.278 32.083 31.700 0.174 0.000 0.876 146 H N 0.100 119.445 119.070 0.460 0.000 3.003 146 H HA 0.494 5.044 4.556 -0.010 0.000 0.327 146 H C -1.408 174.027 175.328 0.179 0.000 1.353 146 H CA -0.921 55.348 56.048 0.369 0.000 1.142 146 H CB 0.403 30.295 29.762 0.215 0.000 1.864 146 H HN 0.166 nan 8.280 nan 0.000 0.529 147 I N 0.991 121.603 120.570 0.070 0.000 2.377 147 I HA 0.566 4.730 4.170 -0.010 0.000 0.293 147 I C 0.430 176.501 176.117 -0.077 0.000 0.987 147 I CA -0.388 60.714 61.300 -0.329 0.000 1.185 147 I CB 1.935 39.641 38.000 -0.490 0.000 1.341 147 I HN 0.783 nan 8.210 nan 0.000 0.455 148 G N 6.096 114.822 108.800 -0.123 0.000 2.619 148 G HA2 0.737 4.691 3.960 -0.010 0.000 0.296 148 G HA3 0.737 4.691 3.960 -0.010 0.000 0.296 148 G C -1.206 173.662 174.900 -0.054 0.000 1.334 148 G CA -0.536 44.562 45.100 -0.003 0.000 0.934 148 G HN 0.437 nan 8.290 nan 0.000 0.476 149 I N 1.456 122.002 120.570 -0.041 0.000 2.339 149 I HA 0.258 4.422 4.170 -0.010 0.000 0.290 149 I C -0.999 175.070 176.117 -0.081 0.000 0.994 149 I CA -0.701 60.577 61.300 -0.037 0.000 1.191 149 I CB 1.790 39.775 38.000 -0.026 0.000 1.343 149 I HN 0.210 nan 8.210 nan 0.000 0.458 150 D N 6.552 126.939 120.400 -0.023 0.000 2.303 150 D HA 0.371 5.006 4.640 -0.010 0.000 0.236 150 D C -0.600 175.708 176.300 0.014 0.000 1.068 150 D CA -0.149 53.844 54.000 -0.011 0.000 0.830 150 D CB 2.522 43.371 40.800 0.082 0.000 1.109 150 D HN 0.029 nan 8.370 nan 0.000 0.496 151 V N 4.009 123.906 119.914 -0.029 0.000 2.325 151 V HA 0.193 4.307 4.120 -0.010 0.000 0.280 151 V C 0.217 176.332 176.094 0.036 0.000 1.016 151 V CA -0.802 61.505 62.300 0.011 0.000 0.818 151 V CB 0.709 32.523 31.823 -0.013 0.000 1.019 151 V HN 0.532 nan 8.190 nan 0.000 0.434 152 N N 1.681 120.451 118.700 0.117 0.000 2.778 152 N HA -0.182 4.552 4.740 -0.010 0.000 0.249 152 N C 0.061 175.630 175.510 0.098 0.000 1.069 152 N CA 1.658 54.803 53.050 0.158 0.000 0.831 152 N CB -0.717 37.813 38.487 0.072 0.000 1.142 152 N HN 0.817 nan 8.380 nan 0.000 0.573 153 S N -1.097 114.554 115.700 -0.080 0.000 2.537 153 S HA 0.513 4.977 4.470 -0.010 0.000 0.271 153 S C 0.401 174.452 174.600 -0.914 0.000 1.148 153 S CA -0.699 57.157 58.200 -0.573 0.000 0.868 153 S CB 1.074 64.078 63.200 -0.327 0.000 1.115 153 S HN 0.020 nan 8.310 nan 0.000 0.461 154 I N 2.876 122.588 120.570 -1.431 0.000 3.001 154 I HA 0.252 4.417 4.170 -0.010 0.000 0.268 154 I C 1.139 176.853 176.117 -0.672 0.000 1.267 154 I CA 0.747 61.363 61.300 -1.141 0.000 1.472 154 I CB -0.274 36.858 38.000 -1.446 0.000 1.089 154 I HN 0.619 nan 8.210 nan 0.000 0.468 155 R N 0.885 121.095 120.500 -0.484 0.000 2.235 155 R HA 0.262 4.596 4.340 -0.010 0.000 0.338 155 R C -0.106 176.113 176.300 -0.135 0.000 1.087 155 R CA -0.154 55.848 56.100 -0.164 0.000 0.948 155 R CB 0.221 30.476 30.300 -0.077 0.000 1.099 155 R HN 0.197 nan 8.270 nan 0.000 0.483 156 S N 2.514 118.167 115.700 -0.077 0.000 2.558 156 S HA -0.076 4.388 4.470 -0.010 0.000 0.291 156 S C 1.683 176.207 174.600 -0.126 0.000 1.306 156 S CA -0.212 57.935 58.200 -0.088 0.000 1.056 156 S CB 1.192 64.374 63.200 -0.030 0.000 0.836 156 S HN 0.612 nan 8.310 nan 0.000 0.504 157 V N -0.748 119.035 119.914 -0.219 0.000 2.871 157 V HA 0.272 4.386 4.120 -0.010 0.000 0.256 157 V C 0.478 176.447 176.094 -0.208 0.000 1.082 157 V CA 1.081 63.209 62.300 -0.287 0.000 1.105 157 V CB -0.723 30.703 31.823 -0.661 0.000 0.713 157 V HN 0.638 nan 8.190 nan 0.000 0.473 158 K N 0.706 121.008 120.400 -0.162 0.000 2.557 158 K HA 0.609 4.923 4.320 -0.010 0.000 0.257 158 K C -0.649 175.950 176.600 -0.000 0.000 0.933 158 K CA 0.397 56.663 56.287 -0.035 0.000 0.820 158 K CB 2.161 34.678 32.500 0.028 0.000 1.330 158 K HN 0.506 nan 8.250 nan 0.000 0.432 159 T N -0.946 113.634 114.554 0.042 0.000 2.883 159 T HA 0.770 5.114 4.350 -0.010 0.000 0.296 159 T C -1.383 173.403 174.700 0.143 0.000 1.117 159 T CA -0.873 61.278 62.100 0.085 0.000 1.006 159 T CB 1.642 70.538 68.868 0.046 0.000 1.191 159 T HN 0.363 nan 8.240 nan 0.000 0.508 160 V N 0.828 120.861 119.914 0.199 0.000 2.760 160 V HA 0.625 4.739 4.120 -0.010 0.000 0.309 160 V C -0.400 175.892 176.094 0.331 0.000 1.077 160 V CA -1.089 61.349 62.300 0.230 0.000 0.910 160 V CB 1.898 33.844 31.823 0.206 0.000 1.008 160 V HN 1.191 nan 8.190 nan 0.000 0.424 161 K N 4.586 125.157 120.400 0.285 0.000 2.448 161 K HA 0.179 4.493 4.320 -0.010 0.000 0.278 161 K C -1.197 175.634 176.600 0.385 0.000 1.009 161 K CA -0.009 56.437 56.287 0.266 0.000 0.995 161 K CB 0.534 32.944 32.500 -0.149 0.000 0.917 161 K HN 0.684 nan 8.250 nan 0.000 0.481 162 W N 3.480 124.847 121.300 0.113 0.000 3.031 162 W HA 0.359 5.013 4.660 -0.009 0.000 0.337 162 W C -1.627 174.904 176.519 0.020 0.000 1.187 162 W CA -0.755 56.522 57.345 -0.112 0.000 1.166 162 W CB 1.412 30.749 29.460 -0.205 0.000 1.437 162 W HN 0.517 nan 8.180 nan 0.000 0.551 163 D N 3.636 123.654 120.400 -0.636 0.000 2.308 163 D HA 0.215 4.849 4.640 -0.010 0.000 0.242 163 D C -0.701 174.995 176.300 -1.007 0.000 1.059 163 D CA -0.686 53.008 54.000 -0.511 0.000 0.830 163 D CB 1.965 42.724 40.800 -0.068 0.000 1.161 163 D HN 0.309 nan 8.370 nan 0.000 0.494 164 R N 2.489 122.518 120.500 -0.785 0.000 2.265 164 R HA 0.300 4.634 4.340 -0.010 0.000 0.314 164 R C -0.491 175.628 176.300 -0.303 0.000 1.053 164 R CA -0.395 55.312 56.100 -0.654 0.000 0.931 164 R CB 0.685 30.761 30.300 -0.372 0.000 1.024 164 R HN 0.337 nan 8.270 nan 0.000 0.457 165 R N 3.383 123.763 120.500 -0.199 0.000 2.388 165 R HA 0.105 4.439 4.340 -0.010 0.000 0.314 165 R C -1.150 175.108 176.300 -0.071 0.000 0.959 165 R CA -0.809 55.165 56.100 -0.209 0.000 0.851 165 R CB 1.451 31.466 30.300 -0.475 0.000 1.168 165 R HN 0.673 nan 8.270 nan 0.000 0.472 166 D N 1.111 121.479 120.400 -0.052 0.000 2.487 166 D HA 0.089 4.723 4.640 -0.010 0.000 0.243 166 D C 1.272 177.574 176.300 0.004 0.000 1.154 166 D CA 2.030 56.026 54.000 -0.007 0.000 0.876 166 D CB 0.589 41.382 40.800 -0.012 0.000 1.161 166 D HN 0.736 nan 8.370 nan 0.000 0.478 167 G N 2.824 111.645 108.800 0.036 0.000 2.189 167 G HA2 -0.333 3.621 3.960 -0.010 0.000 0.267 167 G HA3 -0.333 3.621 3.960 -0.010 0.000 0.267 167 G C 0.240 175.167 174.900 0.045 0.000 0.975 167 G CA 0.314 45.438 45.100 0.040 0.000 0.644 167 G HN 0.590 nan 8.290 nan 0.000 0.537 168 Q N 0.647 120.477 119.800 0.050 0.000 2.271 168 Q HA 0.560 4.894 4.340 -0.010 0.000 0.258 168 Q C -0.129 175.957 176.000 0.143 0.000 0.936 168 Q CA -0.332 55.515 55.803 0.074 0.000 0.909 168 Q CB 1.457 30.195 28.738 0.001 0.000 1.253 168 Q HN 0.254 nan 8.270 nan 0.000 0.440 169 S N 2.091 117.850 115.700 0.099 0.000 2.549 169 S HA 0.218 4.682 4.470 -0.010 0.000 0.279 169 S C -0.541 174.033 174.600 -0.043 0.000 1.321 169 S CA -0.465 57.738 58.200 0.005 0.000 1.054 169 S CB 0.342 63.548 63.200 0.009 0.000 0.899 169 S HN 0.367 nan 8.310 nan 0.000 0.497 170 L N 4.410 125.402 121.223 -0.383 0.000 2.296 170 L HA 0.478 4.812 4.340 -0.010 0.000 0.286 170 L C -0.781 175.795 176.870 -0.489 0.000 1.023 170 L CA -0.371 54.124 54.840 -0.575 0.000 0.812 170 L CB 0.943 42.449 42.059 -0.921 0.000 1.223 170 L HN 0.439 nan 8.230 nan 0.000 0.421 171 N N 4.351 122.868 118.700 -0.304 0.000 2.434 171 N HA 0.477 5.211 4.740 -0.010 0.000 0.272 171 N C -1.110 174.230 175.510 -0.283 0.000 1.040 171 N CA -0.236 52.676 53.050 -0.229 0.000 0.956 171 N CB 2.020 40.438 38.487 -0.114 0.000 1.108 171 N HN 0.354 nan 8.380 nan 0.000 0.481 172 V N 2.280 121.934 119.914 -0.432 0.000 2.680 172 V HA 0.466 4.580 4.120 -0.010 0.000 0.309 172 V C -0.491 175.343 176.094 -0.432 0.000 1.052 172 V CA -0.902 61.099 62.300 -0.498 0.000 0.908 172 V CB 2.135 33.406 31.823 -0.920 0.000 1.001 172 V HN 0.406 nan 8.190 nan 0.000 0.431 173 L N 5.137 126.241 121.223 -0.198 0.000 2.372 173 L HA 0.744 5.078 4.340 -0.010 0.000 0.274 173 L C -0.794 176.070 176.870 -0.010 0.000 0.988 173 L CA -0.093 54.692 54.840 -0.091 0.000 0.833 173 L CB 1.803 43.833 42.059 -0.048 0.000 1.236 173 L HN 0.470 nan 8.230 nan 0.000 0.410 174 V N 3.931 123.876 119.914 0.051 0.000 2.448 174 V HA 0.676 4.790 4.120 -0.010 0.000 0.295 174 V C -0.006 176.153 176.094 0.108 0.000 1.025 174 V CA -0.381 62.005 62.300 0.145 0.000 0.859 174 V CB 1.721 33.707 31.823 0.271 0.000 0.988 174 V HN 0.832 nan 8.190 nan 0.000 0.431 175 T N 4.726 119.300 114.554 0.034 0.000 2.900 175 T HA 0.721 5.065 4.350 -0.010 0.000 0.295 175 T C -1.682 172.901 174.700 -0.195 0.000 1.044 175 T CA -0.387 61.646 62.100 -0.111 0.000 0.995 175 T CB 1.270 70.075 68.868 -0.105 0.000 1.072 175 T HN 0.446 nan 8.240 nan 0.000 0.473 176 F N 5.074 124.633 119.950 -0.651 0.000 2.536 176 F HA 0.595 5.116 4.527 -0.010 0.000 0.322 176 F C -0.776 174.787 175.800 -0.395 0.000 1.144 176 F CA -1.069 56.566 58.000 -0.608 0.000 0.924 176 F CB 1.445 39.808 39.000 -1.063 0.000 1.181 176 F HN 0.501 nan 8.300 nan 0.000 0.438 177 N N 8.178 126.249 118.700 -1.049 0.000 2.446 177 N HA 0.357 5.091 4.740 -0.010 0.000 0.265 177 N C -2.164 172.756 175.510 -0.984 0.000 0.975 177 N CA -2.410 50.194 53.050 -0.744 0.000 0.928 177 N CB 2.339 40.567 38.487 -0.431 0.000 1.160 177 N HN 0.342 nan 8.380 nan 0.000 0.495 178 P HA -0.039 nan 4.420 nan 0.000 0.223 178 P C 0.900 178.069 177.300 -0.219 0.000 1.151 178 P CA 0.749 63.642 63.100 -0.344 0.000 0.787 178 P CB 0.587 32.261 31.700 -0.044 0.000 0.788 179 S N 0.142 115.716 115.700 -0.211 0.000 2.355 179 S HA -0.088 4.377 4.470 -0.010 0.000 0.222 179 S C 1.993 176.506 174.600 -0.145 0.000 1.031 179 S CA 2.225 60.343 58.200 -0.136 0.000 0.993 179 S CB -1.096 62.035 63.200 -0.115 0.000 0.859 179 S HN 0.443 nan 8.310 nan 0.000 0.453 180 T N -1.528 112.906 114.554 -0.200 0.000 3.057 180 T HA 0.266 4.611 4.350 -0.010 0.000 0.254 180 T C 0.684 175.274 174.700 -0.184 0.000 1.094 180 T CA -0.015 61.983 62.100 -0.170 0.000 1.088 180 T CB -0.143 68.627 68.868 -0.164 0.000 0.934 180 T HN 0.323 nan 8.240 nan 0.000 0.497 181 R N 0.298 120.624 120.500 -0.290 0.000 3.878 181 R HA -0.136 4.198 4.340 -0.010 0.000 0.330 181 R C -0.613 175.628 176.300 -0.098 0.000 1.186 181 R CA 0.618 56.606 56.100 -0.186 0.000 0.885 181 R CB -2.429 27.870 30.300 -0.001 0.000 1.377 181 R HN 0.509 nan 8.270 nan 0.000 0.523 182 N N 1.134 119.686 118.700 -0.247 0.000 2.434 182 N HA 0.276 5.010 4.740 -0.010 0.000 0.272 182 N C -0.956 174.545 175.510 -0.016 0.000 1.040 182 N CA -0.466 52.527 53.050 -0.095 0.000 0.956 182 N CB 0.915 39.336 38.487 -0.111 0.000 1.108 182 N HN 0.173 nan 8.380 nan 0.000 0.481 183 L N 3.248 124.595 121.223 0.206 0.000 2.262 183 L HA 0.484 4.818 4.340 -0.010 0.000 0.288 183 L C -0.800 176.171 176.870 0.168 0.000 1.035 183 L CA -0.355 54.659 54.840 0.291 0.000 0.820 183 L CB 0.604 42.892 42.059 0.381 0.000 1.204 183 L HN 0.522 nan 8.230 nan 0.000 0.424 184 D N 3.587 124.046 120.400 0.098 0.000 2.256 184 D HA 0.563 5.197 4.640 -0.010 0.000 0.246 184 D C -1.323 175.034 176.300 0.095 0.000 1.042 184 D CA -0.151 53.894 54.000 0.076 0.000 0.841 184 D CB 2.000 42.812 40.800 0.019 0.000 1.223 184 D HN 0.298 nan 8.370 nan 0.000 0.470 185 V N 3.493 123.466 119.914 0.099 0.000 2.531 185 V HA 0.516 4.630 4.120 -0.010 0.000 0.301 185 V C -0.444 175.703 176.094 0.088 0.000 1.034 185 V CA -0.807 61.557 62.300 0.107 0.000 0.865 185 V CB 1.878 33.771 31.823 0.116 0.000 0.995 185 V HN 0.433 nan 8.190 nan 0.000 0.424 186 V N 3.709 123.666 119.914 0.071 0.000 2.525 186 V HA 0.857 4.971 4.120 -0.010 0.000 0.299 186 V C 0.043 176.171 176.094 0.056 0.000 1.034 186 V CA -0.426 61.912 62.300 0.064 0.000 0.863 186 V CB 1.781 33.621 31.823 0.029 0.000 0.999 186 V HN 1.015 nan 8.190 nan 0.000 0.423 187 A N 3.167 126.057 122.820 0.116 0.000 2.355 187 A HA 0.922 5.236 4.320 -0.010 0.000 0.317 187 A C -0.362 177.293 177.584 0.119 0.000 1.094 187 A CA -0.591 51.500 52.037 0.089 0.000 0.764 187 A CB 2.032 21.128 19.000 0.159 0.000 1.230 187 A HN 0.747 nan 8.150 nan 0.000 0.448 188 T N 1.063 115.607 114.554 -0.017 0.000 2.933 188 T HA 0.625 4.969 4.350 -0.010 0.000 0.305 188 T C -1.323 173.333 174.700 -0.074 0.000 1.092 188 T CA -0.224 61.878 62.100 0.004 0.000 1.008 188 T CB 0.549 69.424 68.868 0.011 0.000 1.102 188 T HN 0.439 nan 8.240 nan 0.000 0.469 189 Y N 1.417 121.799 120.300 0.137 0.000 2.458 189 Y HA 0.307 4.851 4.550 -0.009 0.000 0.322 189 Y C 2.217 178.144 175.900 0.044 0.000 1.259 189 Y CA -0.090 58.066 58.100 0.093 0.000 1.302 189 Y CB 1.374 39.909 38.460 0.125 0.000 1.314 189 Y HN 0.817 nan 8.280 nan 0.000 0.509 190 S N -0.865 114.967 115.700 0.221 0.000 2.440 190 S HA -0.209 4.255 4.470 -0.010 0.000 0.238 190 S C 0.996 175.650 174.600 0.089 0.000 1.010 190 S CA 1.540 59.808 58.200 0.113 0.000 0.972 190 S CB -0.455 62.796 63.200 0.085 0.000 0.774 190 S HN 0.824 nan 8.310 nan 0.000 0.501 191 D N 0.279 120.743 120.400 0.106 0.000 2.349 191 D HA 0.259 4.893 4.640 -0.010 0.000 0.224 191 D C 1.411 177.746 176.300 0.058 0.000 1.029 191 D CA 0.612 54.650 54.000 0.063 0.000 0.879 191 D CB -0.608 40.218 40.800 0.042 0.000 0.906 191 D HN 0.603 nan 8.370 nan 0.000 0.528 192 G N -0.563 108.282 108.800 0.075 0.000 2.194 192 G HA2 -0.258 3.697 3.960 -0.010 0.000 0.236 192 G HA3 -0.258 3.697 3.960 -0.010 0.000 0.236 192 G C 0.412 175.332 174.900 0.033 0.000 0.987 192 G CA 0.142 45.268 45.100 0.044 0.000 0.635 192 G HN 0.427 nan 8.290 nan 0.000 0.520 193 T N 1.608 116.206 114.554 0.074 0.000 2.829 193 T HA 0.411 4.755 4.350 -0.010 0.000 0.293 193 T C 0.464 175.121 174.700 -0.071 0.000 0.970 193 T CA 0.571 62.676 62.100 0.008 0.000 1.168 193 T CB 1.090 70.039 68.868 0.135 0.000 0.911 193 T HN 0.566 nan 8.240 nan 0.000 0.535 194 R N 2.287 122.639 120.500 -0.247 0.000 2.637 194 R HA 0.526 4.861 4.340 -0.010 0.000 0.291 194 R C -1.610 174.442 176.300 -0.413 0.000 0.963 194 R CA -0.749 55.228 56.100 -0.205 0.000 0.901 194 R CB 1.096 31.350 30.300 -0.077 0.000 1.160 194 R HN 0.601 nan 8.270 nan 0.000 0.457 195 Y N 1.050 121.414 120.300 0.107 0.000 2.442 195 Y HA 0.383 4.927 4.550 -0.010 0.000 0.344 195 Y C -0.520 175.427 175.900 0.079 0.000 0.976 195 Y CA -0.817 57.359 58.100 0.126 0.000 1.040 195 Y CB 2.448 41.027 38.460 0.199 0.000 1.228 195 Y HN 0.461 nan 8.280 nan 0.000 0.451 196 E N 1.867 122.191 120.200 0.207 0.000 2.314 196 E HA 0.731 5.076 4.350 -0.010 0.000 0.272 196 E C -1.685 174.990 176.600 0.125 0.000 0.884 196 E CA -1.130 55.350 56.400 0.134 0.000 0.753 196 E CB 3.493 33.243 29.700 0.084 0.000 1.213 196 E HN 0.334 nan 8.360 nan 0.000 0.432 197 V N 1.428 121.405 119.914 0.104 0.000 2.969 197 V HA 0.676 4.791 4.120 -0.010 0.000 0.304 197 V C -1.627 174.530 176.094 0.106 0.000 1.192 197 V CA -0.240 62.120 62.300 0.101 0.000 0.962 197 V CB 2.162 34.038 31.823 0.088 0.000 1.045 197 V HN 0.887 nan 8.190 nan 0.000 0.428 198 S N 5.190 120.964 115.700 0.123 0.000 2.607 198 S HA 0.880 5.344 4.470 -0.010 0.000 0.273 198 S C -1.398 173.341 174.600 0.231 0.000 1.148 198 S CA -0.688 57.601 58.200 0.147 0.000 0.833 198 S CB 2.074 65.330 63.200 0.092 0.000 1.130 198 S HN 1.598 nan 8.310 nan 0.000 0.470 199 Y N 0.017 120.358 120.300 0.067 0.000 2.521 199 Y HA 0.488 5.032 4.550 -0.010 0.000 0.332 199 Y C -1.191 174.758 175.900 0.082 0.000 1.121 199 Y CA -0.478 57.662 58.100 0.067 0.000 1.037 199 Y CB 1.546 40.048 38.460 0.071 0.000 1.330 199 Y HN 0.988 nan 8.280 nan 0.000 0.452 200 E N 4.563 124.441 120.200 -0.536 0.000 2.229 200 E HA 0.551 4.896 4.350 -0.010 0.000 0.283 200 E C -1.892 174.478 176.600 -0.383 0.000 1.030 200 E CA -0.509 55.691 56.400 -0.334 0.000 0.836 200 E CB 1.489 31.012 29.700 -0.296 0.000 1.068 200 E HN 0.521 nan 8.360 nan 0.000 0.401 201 V N 4.430 124.358 119.914 0.025 0.000 2.777 201 V HA 0.190 4.304 4.120 -0.010 0.000 0.306 201 V C -1.620 174.565 176.094 0.152 0.000 1.112 201 V CA -0.877 61.496 62.300 0.122 0.000 0.917 201 V CB 2.126 34.119 31.823 0.284 0.000 1.018 201 V HN 0.774 nan 8.190 nan 0.000 0.426 202 D N 4.797 125.232 120.400 0.058 0.000 2.441 202 D HA 0.152 4.786 4.640 -0.010 0.000 0.221 202 D C 0.874 177.128 176.300 -0.078 0.000 1.156 202 D CA 0.415 54.421 54.000 0.010 0.000 0.896 202 D CB 1.630 42.401 40.800 -0.049 0.000 1.028 202 D HN 0.406 nan 8.370 nan 0.000 0.509 203 V N 5.516 125.348 119.914 -0.136 0.000 2.568 203 V HA -0.224 3.891 4.120 -0.010 0.000 0.253 203 V C 2.122 178.035 176.094 -0.301 0.000 1.072 203 V CA 1.725 63.896 62.300 -0.216 0.000 1.084 203 V CB -0.229 31.398 31.823 -0.327 0.000 0.676 203 V HN 0.509 nan 8.190 nan 0.000 0.469 204 R N 0.550 120.721 120.500 -0.548 0.000 2.152 204 R HA -0.082 4.252 4.340 -0.010 0.000 0.232 204 R C 2.201 178.149 176.300 -0.587 0.000 1.117 204 R CA 1.538 56.963 56.100 -1.125 0.000 0.981 204 R CB -0.399 29.129 30.300 -1.287 0.000 0.870 204 R HN 0.738 nan 8.270 nan 0.000 0.451 205 S N -0.973 114.553 115.700 -0.289 0.000 2.575 205 S HA 0.095 4.560 4.470 -0.010 0.000 0.215 205 S C 1.517 176.094 174.600 -0.039 0.000 0.966 205 S CA -0.129 57.992 58.200 -0.130 0.000 0.911 205 S CB 0.633 63.779 63.200 -0.089 0.000 0.780 205 S HN 0.012 nan 8.310 nan 0.000 0.514 206 V N 0.290 120.186 119.914 -0.030 0.000 3.219 206 V HA 0.443 4.557 4.120 -0.010 0.000 0.240 206 V C 0.415 176.552 176.094 0.072 0.000 1.222 206 V CA 0.352 62.667 62.300 0.025 0.000 1.181 206 V CB 0.015 31.849 31.823 0.018 0.000 0.941 206 V HN 0.375 nan 8.190 nan 0.000 0.471 207 L N 1.351 122.644 121.223 0.118 0.000 2.301 207 L HA 0.534 4.868 4.340 -0.010 0.000 0.264 207 L C -2.482 174.636 176.870 0.413 0.000 1.016 207 L CA -1.934 53.024 54.840 0.197 0.000 0.821 207 L CB 2.253 44.402 42.059 0.151 0.000 1.346 207 L HN 0.009 nan 8.230 nan 0.000 0.429 208 P HA 0.120 nan 4.420 nan 0.000 0.275 208 P C -0.255 177.062 177.300 0.029 0.000 1.266 208 P CA -0.302 62.931 63.100 0.222 0.000 0.793 208 P CB 0.817 32.581 31.700 0.108 0.000 1.074 209 E N -0.589 119.307 120.200 -0.506 0.000 2.110 209 E HA -0.133 4.211 4.350 -0.010 0.000 0.193 209 E C -0.097 176.247 176.600 -0.425 0.000 0.988 209 E CA 1.411 57.228 56.400 -0.972 0.000 0.804 209 E CB -0.102 29.054 29.700 -0.907 0.000 0.745 209 E HN 0.466 nan 8.360 nan 0.000 0.458 210 W N 0.644 121.855 121.300 -0.149 0.000 2.529 210 W HA 0.391 5.048 4.660 -0.005 0.000 0.321 210 W C -0.291 176.196 176.519 -0.054 0.000 1.047 210 W CA -0.777 56.523 57.345 -0.075 0.000 1.216 210 W CB 1.348 30.729 29.460 -0.132 0.000 1.357 210 W HN -0.249 nan 8.180 nan 0.000 0.489 211 V N 0.166 120.189 119.914 0.181 0.000 3.167 211 V HA 0.706 4.820 4.120 -0.010 0.000 0.310 211 V C -0.725 175.380 176.094 0.019 0.000 1.207 211 V CA -1.820 60.516 62.300 0.060 0.000 1.059 211 V CB 2.181 33.998 31.823 -0.010 0.000 1.079 211 V HN 0.568 nan 8.190 nan 0.000 0.446 212 R N 0.025 120.475 120.500 -0.084 0.000 2.803 212 R HA 0.872 5.206 4.340 -0.010 0.000 0.276 212 R C -1.212 174.899 176.300 -0.314 0.000 0.978 212 R CA -0.593 55.427 56.100 -0.133 0.000 0.939 212 R CB 2.331 32.554 30.300 -0.127 0.000 1.179 212 R HN 1.000 nan 8.270 nan 0.000 0.472 213 V N -1.352 118.374 119.914 -0.313 0.000 2.864 213 V HA 1.024 5.138 4.120 -0.010 0.000 0.314 213 V C 0.020 175.839 176.094 -0.458 0.000 1.073 213 V CA -0.360 61.633 62.300 -0.512 0.000 0.956 213 V CB 1.677 33.279 31.823 -0.369 0.000 1.023 213 V HN 0.963 nan 8.190 nan 0.000 0.435 214 G N 1.460 109.678 108.800 -0.970 0.000 2.435 214 G HA2 0.636 4.590 3.960 -0.010 0.000 0.296 214 G HA3 0.636 4.590 3.960 -0.010 0.000 0.296 214 G C -2.087 172.161 174.900 -1.086 0.000 1.240 214 G CA -0.629 43.974 45.100 -0.829 0.000 0.872 214 G HN 0.736 nan 8.290 nan 0.000 0.480 215 F N 0.496 120.261 119.950 -0.308 0.000 2.599 215 F HA 0.790 5.310 4.527 -0.011 0.000 0.311 215 F C 0.435 176.275 175.800 0.066 0.000 1.076 215 F CA -0.443 57.489 58.000 -0.114 0.000 0.937 215 F CB 2.789 41.562 39.000 -0.378 0.000 1.282 215 F HN 0.694 nan 8.300 nan 0.000 0.460 216 S N 1.017 116.786 115.700 0.114 0.000 2.564 216 S HA 0.994 5.458 4.470 -0.010 0.000 0.274 216 S C -1.247 173.254 174.600 -0.164 0.000 1.124 216 S CA -0.612 57.520 58.200 -0.113 0.000 0.869 216 S CB 2.054 64.996 63.200 -0.430 0.000 1.105 216 S HN 1.303 nan 8.310 nan 0.000 0.472 217 A N 0.617 123.301 122.820 -0.226 0.000 2.606 217 A HA 1.029 5.343 4.320 -0.010 0.000 0.293 217 A C -0.757 176.614 177.584 -0.354 0.000 1.082 217 A CA -0.472 51.331 52.037 -0.390 0.000 0.685 217 A CB 1.031 19.684 19.000 -0.578 0.000 1.284 217 A HN 2.274 nan 8.150 nan 0.000 0.408 218 A N -0.062 122.517 122.820 -0.403 0.000 2.612 218 A HA 0.885 5.199 4.320 -0.010 0.000 0.293 218 A C -0.715 176.823 177.584 -0.077 0.000 1.075 218 A CA -0.249 51.677 52.037 -0.184 0.000 0.680 218 A CB 1.351 20.290 19.000 -0.102 0.000 1.279 218 A HN 1.507 nan 8.150 nan 0.000 0.411 219 S N -0.595 115.117 115.700 0.020 0.000 2.571 219 S HA 0.685 5.149 4.470 -0.010 0.000 0.284 219 S C 0.562 175.181 174.600 0.031 0.000 1.128 219 S CA 0.031 58.284 58.200 0.089 0.000 0.970 219 S CB 1.748 65.063 63.200 0.191 0.000 1.039 219 S HN 1.423 nan 8.310 nan 0.000 0.485 220 G N 1.199 109.986 108.800 -0.022 0.000 3.380 220 G HA2 0.243 4.197 3.960 -0.010 0.000 0.188 220 G HA3 0.243 4.197 3.960 -0.010 0.000 0.188 220 G C 0.572 175.461 174.900 -0.019 0.000 1.892 220 G CA -0.127 44.951 45.100 -0.037 0.000 0.912 220 G HN 0.661 nan 8.290 nan 0.000 0.609 221 E N 0.039 120.195 120.200 -0.073 0.000 2.152 221 E HA 0.001 4.346 4.350 -0.010 0.000 0.192 221 E C 0.583 177.180 176.600 -0.004 0.000 0.983 221 E CA 0.506 56.894 56.400 -0.020 0.000 0.818 221 E CB 0.145 29.817 29.700 -0.047 0.000 0.758 221 E HN 0.227 nan 8.360 nan 0.000 0.467 222 Q N -0.058 119.622 119.800 -0.199 0.000 2.205 222 Q HA 0.354 4.689 4.340 -0.010 0.000 0.249 222 Q C -0.550 175.342 176.000 -0.179 0.000 0.948 222 Q CA -0.390 55.211 55.803 -0.338 0.000 0.895 222 Q CB 1.217 29.659 28.738 -0.494 0.000 1.249 222 Q HN 0.096 nan 8.270 nan 0.000 0.458 223 Y N -2.185 118.081 120.300 -0.057 0.000 2.670 223 Y HA 0.643 5.188 4.550 -0.010 0.000 0.334 223 Y C -0.839 175.059 175.900 -0.004 0.000 1.185 223 Y CA -1.212 56.884 58.100 -0.008 0.000 1.053 223 Y CB 1.444 39.903 38.460 -0.003 0.000 1.298 223 Y HN 0.592 nan 8.280 nan 0.000 0.459 224 Q N -0.630 119.282 119.800 0.186 0.000 2.721 224 Q HA 0.469 4.803 4.340 -0.010 0.000 0.282 224 Q C -1.636 174.316 176.000 -0.080 0.000 0.932 224 Q CA -0.970 54.846 55.803 0.023 0.000 0.816 224 Q CB 1.898 30.573 28.738 -0.105 0.000 1.506 224 Q HN 0.895 nan 8.270 nan 0.000 0.399 225 T N -0.930 113.580 114.554 -0.075 0.000 2.899 225 T HA 0.452 4.796 4.350 -0.010 0.000 0.295 225 T C -0.585 173.980 174.700 -0.226 0.000 1.033 225 T CA -0.220 61.855 62.100 -0.043 0.000 1.084 225 T CB 0.350 69.230 68.868 0.020 0.000 0.979 225 T HN 0.612 nan 8.240 nan 0.000 0.532 226 H N 0.239 119.348 119.070 0.065 0.000 2.791 226 H HA 0.400 4.950 4.556 -0.010 0.000 0.272 226 H C -0.456 174.884 175.328 0.019 0.000 1.188 226 H CA -0.548 55.529 56.048 0.048 0.000 1.436 226 H CB 0.708 30.465 29.762 -0.009 0.000 1.467 226 H HN 0.650 nan 8.280 nan 0.000 0.500 227 T N 3.738 118.376 114.554 0.140 0.000 2.753 227 T HA 0.184 4.528 4.350 -0.010 0.000 0.297 227 T C -0.058 174.697 174.700 0.093 0.000 0.981 227 T CA -0.629 61.526 62.100 0.091 0.000 0.956 227 T CB 0.518 69.446 68.868 0.099 0.000 0.936 227 T HN 0.214 nan 8.240 nan 0.000 0.463 228 L N 4.058 125.251 121.223 -0.050 0.000 2.260 228 L HA 0.370 4.705 4.340 -0.010 0.000 0.289 228 L C 0.958 177.859 176.870 0.053 0.000 1.057 228 L CA 0.288 55.056 54.840 -0.119 0.000 0.811 228 L CB 0.439 42.188 42.059 -0.517 0.000 1.184 228 L HN 0.614 nan 8.230 nan 0.000 0.429 229 E N 1.904 122.228 120.200 0.206 0.000 2.166 229 E HA 0.123 4.468 4.350 -0.010 0.000 0.192 229 E C -0.117 176.735 176.600 0.420 0.000 0.967 229 E CA 0.653 57.230 56.400 0.293 0.000 0.840 229 E CB 0.314 30.130 29.700 0.194 0.000 0.795 229 E HN 0.731 nan 8.360 nan 0.000 0.470 230 S N -0.830 115.131 115.700 0.435 0.000 2.565 230 S HA 0.548 5.012 4.470 -0.010 0.000 0.269 230 S C -2.060 172.885 174.600 0.575 0.000 1.153 230 S CA -1.062 57.371 58.200 0.389 0.000 0.835 230 S CB 1.806 65.149 63.200 0.238 0.000 1.122 230 S HN 0.220 nan 8.310 nan 0.000 0.462 231 W N 1.454 122.947 121.300 0.323 0.000 3.827 231 W HA 0.684 5.340 4.660 -0.007 0.000 0.307 231 W C -1.695 175.088 176.519 0.441 0.000 1.204 231 W CA -0.341 57.283 57.345 0.465 0.000 1.250 231 W CB 1.418 31.238 29.460 0.600 0.000 1.281 231 W HN 1.053 nan 8.180 nan 0.000 0.494 232 S N 6.003 121.916 115.700 0.355 0.000 2.536 232 S HA 0.865 5.329 4.470 -0.010 0.000 0.287 232 S C -1.937 172.538 174.600 -0.207 0.000 1.101 232 S CA -0.367 57.804 58.200 -0.047 0.000 0.950 232 S CB 0.880 64.090 63.200 0.016 0.000 1.056 232 S HN 0.523 nan 8.310 nan 0.000 0.481 233 F N 2.517 121.953 119.950 -0.856 0.000 2.591 233 F HA 0.679 5.200 4.527 -0.011 0.000 0.309 233 F C -0.649 174.745 175.800 -0.677 0.000 1.098 233 F CA -0.094 57.430 58.000 -0.793 0.000 0.937 233 F CB 2.258 40.482 39.000 -1.292 0.000 1.250 233 F HN 0.575 nan 8.300 nan 0.000 0.447 234 T N 3.533 117.490 114.554 -0.995 0.000 2.993 234 T HA 0.617 4.961 4.350 -0.010 0.000 0.312 234 T C -1.865 172.455 174.700 -0.633 0.000 1.115 234 T CA -0.406 61.339 62.100 -0.591 0.000 1.027 234 T CB 1.382 70.058 68.868 -0.320 0.000 1.116 234 T HN 0.797 nan 8.240 nan 0.000 0.464 235 S N 2.421 117.964 115.700 -0.260 0.000 2.540 235 S HA 0.804 5.268 4.470 -0.010 0.000 0.275 235 S C -1.382 173.227 174.600 0.015 0.000 1.123 235 S CA -0.371 57.797 58.200 -0.054 0.000 0.907 235 S CB 1.801 65.091 63.200 0.149 0.000 1.081 235 S HN 0.817 nan 8.310 nan 0.000 0.476 236 T N 4.277 118.849 114.554 0.029 0.000 2.991 236 T HA 0.390 4.735 4.350 -0.010 0.000 0.303 236 T C -0.766 173.936 174.700 0.003 0.000 1.015 236 T CA -0.533 61.574 62.100 0.012 0.000 1.007 236 T CB 0.932 69.796 68.868 -0.006 0.000 1.034 236 T HN 0.603 nan 8.240 nan 0.000 0.446 237 L N 3.960 125.161 121.223 -0.036 0.000 2.410 237 L HA 0.472 4.806 4.340 -0.010 0.000 0.273 237 L C -0.494 176.312 176.870 -0.107 0.000 1.144 237 L CA -0.167 54.612 54.840 -0.102 0.000 0.863 237 L CB 0.316 42.256 42.059 -0.199 0.000 1.140 237 L HN 0.425 nan 8.230 nan 0.000 0.463 238 L N 3.258 124.417 121.223 -0.107 0.000 2.371 238 L HA 0.449 4.784 4.340 -0.010 0.000 0.262 238 L C -1.053 175.745 176.870 -0.121 0.000 1.006 238 L CA -0.879 53.916 54.840 -0.074 0.000 0.818 238 L CB 2.085 44.139 42.059 -0.009 0.000 1.354 238 L HN 0.296 nan 8.230 nan 0.000 0.415 239 Y N 0.318 120.616 120.300 -0.003 0.000 2.304 239 Y HA 0.478 5.022 4.550 -0.010 0.000 0.328 239 Y C 0.536 176.430 175.900 -0.009 0.000 1.123 239 Y CA 0.166 58.266 58.100 -0.001 0.000 1.218 239 Y CB 1.688 40.147 38.460 -0.001 0.000 1.207 239 Y HN 0.483 nan 8.280 nan 0.000 0.495 240 T N 0.000 114.637 114.554 0.138 0.000 3.816 240 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 240 T CA 0.000 62.139 62.100 0.066 0.000 1.349 240 T CB 0.000 68.877 68.868 0.014 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658