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 1yk3_1_B DATA FIRST_RESID 12 DATA SEQUENCE DALVRLARER FDLPDQVRRL ARPPVPSLEP PYGLRVAQLT DAEMLAEWMN DATA SEQUENCE RPHLAAAWEY DWPASRWRQH LNAQLEGTYS LPLIGSWHGT DGGYLELYWA DATA SEQUENCE AKDLISHYYD ADPYDLGLHA AIADLSXXXR GFGPLLLPRI VASVFANEPR DATA SEQUENCE CRRIMFDPDH RNTATRRLCE WAGCKFLGEH DTTNRRMALY ALEAPT 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.293 176.300 -0.012 0.000 2.045 12 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 12 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 13 A N 0.761 123.571 122.820 -0.017 0.000 2.301 13 A HA 0.606 4.927 4.320 0.001 0.000 0.298 13 A C -1.034 176.537 177.584 -0.021 0.000 1.185 13 A CA -0.293 51.731 52.037 -0.021 0.000 0.830 13 A CB 0.581 19.564 19.000 -0.028 0.000 1.112 13 A HN 0.416 nan 8.150 nan 0.000 0.508 14 L N 4.033 125.247 121.223 -0.016 0.000 2.268 14 L HA 0.290 4.630 4.340 0.001 0.000 0.289 14 L C 0.138 177.004 176.870 -0.007 0.000 1.064 14 L CA 0.272 55.108 54.840 -0.007 0.000 0.824 14 L CB 0.996 43.057 42.059 0.003 0.000 1.202 14 L HN 0.504 nan 8.230 nan 0.000 0.433 15 V N 4.943 124.847 119.914 -0.016 0.000 2.843 15 V HA 0.120 4.241 4.120 0.001 0.000 0.305 15 V C 0.767 176.879 176.094 0.030 0.000 1.065 15 V CA -0.293 61.994 62.300 -0.022 0.000 1.116 15 V CB 0.870 32.650 31.823 -0.072 0.000 0.968 15 V HN 0.688 nan 8.190 nan 0.000 0.487 16 R N 4.114 124.643 120.500 0.049 0.000 2.221 16 R HA 0.406 4.747 4.340 0.001 0.000 0.327 16 R C -0.802 175.568 176.300 0.118 0.000 1.033 16 R CA -0.632 55.544 56.100 0.128 0.000 0.887 16 R CB 0.397 30.786 30.300 0.149 0.000 1.057 16 R HN 0.670 nan 8.270 nan 0.000 0.455 17 L N 4.880 126.192 121.223 0.147 0.000 2.410 17 L HA 0.106 4.447 4.340 0.001 0.000 0.273 17 L C 1.599 178.528 176.870 0.098 0.000 1.144 17 L CA -0.149 54.788 54.840 0.162 0.000 0.863 17 L CB 1.260 43.474 42.059 0.258 0.000 1.140 17 L HN 0.891 nan 8.230 nan 0.000 0.463 18 A N 4.365 127.264 122.820 0.131 0.000 1.948 18 A HA -0.176 4.145 4.320 0.001 0.000 0.220 18 A C 2.139 179.747 177.584 0.040 0.000 1.177 18 A CA 1.527 53.620 52.037 0.093 0.000 0.636 18 A CB -0.321 18.763 19.000 0.140 0.000 0.815 18 A HN 0.828 nan 8.150 nan 0.000 0.449 19 R N -0.317 120.224 120.500 0.067 0.000 2.310 19 R HA 0.115 4.456 4.340 0.001 0.000 0.202 19 R C 0.481 176.685 176.300 -0.159 0.000 0.933 19 R CA 0.093 56.206 56.100 0.021 0.000 1.054 19 R CB 0.057 30.412 30.300 0.091 0.000 0.985 19 R HN 0.693 nan 8.270 nan 0.000 0.489 20 E N 1.653 121.632 120.200 -0.368 0.000 2.354 20 E HA 0.064 4.415 4.350 0.001 0.000 0.269 20 E C -0.542 175.542 176.600 -0.860 0.000 1.036 20 E CA -0.198 55.670 56.400 -0.885 0.000 0.876 20 E CB 0.696 29.793 29.700 -1.006 0.000 1.009 20 E HN 0.019 nan 8.360 nan 0.000 0.416 21 R N 3.453 123.493 120.500 -0.767 0.000 2.474 21 R HA 0.279 4.620 4.340 0.001 0.000 0.295 21 R C -0.206 175.762 176.300 -0.553 0.000 0.980 21 R CA -0.473 55.292 56.100 -0.559 0.000 0.934 21 R CB 0.758 30.869 30.300 -0.316 0.000 1.101 21 R HN 0.595 nan 8.270 nan 0.000 0.469 22 F N -0.103 119.798 119.950 -0.081 0.000 2.680 22 F HA 0.029 4.557 4.527 0.002 0.000 0.290 22 F C 0.749 176.517 175.800 -0.053 0.000 1.114 22 F CA -0.430 57.530 58.000 -0.067 0.000 1.333 22 F CB 0.142 39.112 39.000 -0.050 0.000 1.091 22 F HN 0.432 nan 8.300 nan 0.000 0.606 23 D N 2.655 123.120 120.400 0.109 0.000 2.455 23 D HA 0.241 4.882 4.640 0.001 0.000 0.234 23 D C -0.382 175.920 176.300 0.003 0.000 1.224 23 D CA 0.459 54.490 54.000 0.053 0.000 0.999 23 D CB -0.214 40.612 40.800 0.045 0.000 1.072 23 D HN 0.191 nan 8.370 nan 0.000 0.514 24 L N 1.390 122.610 121.223 -0.005 0.000 2.370 24 L HA 0.518 4.859 4.340 0.001 0.000 0.266 24 L C -2.314 174.525 176.870 -0.052 0.000 1.002 24 L CA -2.441 52.372 54.840 -0.045 0.000 0.818 24 L CB 1.837 43.862 42.059 -0.057 0.000 1.325 24 L HN -0.051 nan 8.230 nan 0.000 0.418 25 P HA 0.018 nan 4.420 nan 0.000 0.269 25 P C 0.018 177.271 177.300 -0.078 0.000 1.209 25 P CA -0.089 62.968 63.100 -0.071 0.000 0.776 25 P CB 0.707 32.355 31.700 -0.086 0.000 0.876 26 D N 1.178 121.541 120.400 -0.061 0.000 2.190 26 D HA -0.234 4.407 4.640 0.001 0.000 0.200 26 D C 1.690 177.940 176.300 -0.083 0.000 0.992 26 D CA 1.413 55.378 54.000 -0.059 0.000 0.854 26 D CB -0.020 40.756 40.800 -0.041 0.000 0.936 26 D HN 0.475 nan 8.370 nan 0.000 0.462 27 Q N -0.378 119.364 119.800 -0.097 0.000 2.050 27 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 27 Q C 2.095 177.959 176.000 -0.227 0.000 0.980 27 Q CA 1.493 57.220 55.803 -0.127 0.000 0.840 27 Q CB 0.005 28.677 28.738 -0.111 0.000 0.898 27 Q HN 0.225 nan 8.270 nan 0.000 0.424 28 V N 1.066 120.829 119.914 -0.252 0.000 2.261 28 V HA -0.278 3.843 4.120 0.001 0.000 0.246 28 V C 2.541 178.474 176.094 -0.268 0.000 1.047 28 V CA 2.251 64.352 62.300 -0.332 0.000 1.015 28 V CB -0.765 30.908 31.823 -0.250 0.000 0.642 28 V HN 0.432 nan 8.190 nan 0.000 0.446 29 R N 0.171 120.577 120.500 -0.156 0.000 2.159 29 R HA -0.232 4.109 4.340 0.001 0.000 0.237 29 R C 2.298 178.546 176.300 -0.085 0.000 1.131 29 R CA 1.856 57.901 56.100 -0.091 0.000 0.982 29 R CB -0.190 30.081 30.300 -0.048 0.000 0.868 29 R HN 0.353 nan 8.270 nan 0.000 0.453 30 R N 0.441 120.876 120.500 -0.109 0.000 2.240 30 R HA 0.129 4.470 4.340 0.001 0.000 0.203 30 R C 0.065 176.307 176.300 -0.096 0.000 1.011 30 R CA 0.267 56.321 56.100 -0.077 0.000 1.007 30 R CB -0.174 30.089 30.300 -0.061 0.000 0.911 30 R HN 0.144 nan 8.270 nan 0.000 0.468 31 L N 1.495 122.591 121.223 -0.212 0.000 2.578 31 L HA 0.024 4.365 4.340 0.001 0.000 0.279 31 L C 0.729 177.561 176.870 -0.064 0.000 1.227 31 L CA -0.004 54.664 54.840 -0.287 0.000 0.900 31 L CB 0.238 41.792 42.059 -0.840 0.000 1.144 31 L HN 0.230 nan 8.230 nan 0.000 0.496 32 A N 5.156 128.024 122.820 0.081 0.000 2.280 32 A HA 0.390 4.711 4.320 0.001 0.000 0.268 32 A C 0.328 178.147 177.584 0.391 0.000 1.111 32 A CA -0.508 51.641 52.037 0.186 0.000 0.814 32 A CB 0.278 19.377 19.000 0.164 0.000 1.093 32 A HN 0.887 nan 8.150 nan 0.000 0.498 33 R N -0.179 120.511 120.500 0.318 0.000 2.734 33 R HA 0.296 4.637 4.340 0.001 0.000 0.266 33 R C -2.647 173.819 176.300 0.277 0.000 1.044 33 R CA -0.816 55.485 56.100 0.335 0.000 1.128 33 R CB -0.649 29.753 30.300 0.170 0.000 1.010 33 R HN 0.337 nan 8.270 nan 0.000 0.461 34 P HA 0.048 nan 4.420 nan 0.000 0.266 34 P C -2.383 174.843 177.300 -0.123 0.000 1.193 34 P CA -0.623 62.273 63.100 -0.341 0.000 0.770 34 P CB 0.044 31.365 31.700 -0.633 0.000 0.836 35 P HA 0.062 nan 4.420 nan 0.000 0.274 35 P C -0.807 176.450 177.300 -0.072 0.000 1.231 35 P CA -0.106 62.970 63.100 -0.040 0.000 0.790 35 P CB 0.412 32.105 31.700 -0.012 0.000 0.951 36 V N 4.765 124.658 119.914 -0.035 0.000 2.405 36 V HA 0.184 4.305 4.120 0.001 0.000 0.264 36 V C -1.488 174.584 176.094 -0.037 0.000 1.048 36 V CA -1.109 61.169 62.300 -0.036 0.000 0.966 36 V CB 0.048 31.865 31.823 -0.010 0.000 1.015 36 V HN 0.622 nan 8.190 nan 0.000 0.477 37 P HA 0.342 nan 4.420 nan 0.000 0.276 37 P C -0.573 176.712 177.300 -0.024 0.000 1.244 37 P CA -0.282 62.787 63.100 -0.051 0.000 0.801 37 P CB 1.411 33.061 31.700 -0.084 0.000 1.006 38 S N 0.784 116.477 115.700 -0.011 0.000 2.600 38 S HA 0.731 5.202 4.470 0.001 0.000 0.300 38 S C -0.681 173.928 174.600 0.015 0.000 1.087 38 S CA -0.914 57.291 58.200 0.009 0.000 0.965 38 S CB 1.237 64.448 63.200 0.018 0.000 1.089 38 S HN 0.362 nan 8.310 nan 0.000 0.496 39 L N 1.539 122.786 121.223 0.039 0.000 2.406 39 L HA 0.512 4.853 4.340 0.001 0.000 0.272 39 L C -0.381 176.551 176.870 0.105 0.000 0.980 39 L CA -0.732 54.146 54.840 0.064 0.000 0.831 39 L CB 2.008 44.113 42.059 0.076 0.000 1.253 39 L HN 0.705 nan 8.230 nan 0.000 0.406 40 E N 4.586 124.852 120.200 0.109 0.000 2.437 40 E HA 0.109 4.460 4.350 0.001 0.000 0.263 40 E C -2.296 174.396 176.600 0.153 0.000 1.030 40 E CA -0.923 55.545 56.400 0.113 0.000 0.934 40 E CB 0.529 30.290 29.700 0.103 0.000 0.943 40 E HN 0.185 nan 8.360 nan 0.000 0.444 41 P HA -0.007 nan 4.420 nan 0.000 0.268 41 P C -1.898 175.411 177.300 0.015 0.000 1.208 41 P CA -0.647 62.475 63.100 0.038 0.000 0.777 41 P CB 0.213 31.927 31.700 0.023 0.000 0.875 42 P HA -0.079 nan 4.420 nan 0.000 0.239 42 P C -0.488 176.634 177.300 -0.296 0.000 1.184 42 P CA 0.914 63.823 63.100 -0.319 0.000 0.760 42 P CB 0.053 31.382 31.700 -0.617 0.000 0.884 43 Y N 0.774 121.128 120.300 0.090 0.000 2.304 43 Y HA 0.555 5.106 4.550 0.001 0.000 0.328 43 Y C 1.480 177.408 175.900 0.047 0.000 1.123 43 Y CA -0.117 58.030 58.100 0.078 0.000 1.218 43 Y CB 0.939 39.410 38.460 0.019 0.000 1.207 43 Y HN -0.118 nan 8.280 nan 0.000 0.495 44 G N 2.211 111.128 108.800 0.195 0.000 2.519 44 G HA2 0.671 4.631 3.960 0.001 0.000 0.307 44 G HA3 0.671 4.631 3.960 0.001 0.000 0.307 44 G C -2.252 172.709 174.900 0.101 0.000 1.266 44 G CA -0.718 44.453 45.100 0.120 0.000 0.970 44 G HN 0.424 nan 8.290 nan 0.000 0.481 45 L N 0.883 122.147 121.223 0.069 0.000 2.516 45 L HA 0.763 5.104 4.340 0.001 0.000 0.267 45 L C -0.483 176.410 176.870 0.037 0.000 0.957 45 L CA -0.670 54.198 54.840 0.046 0.000 0.860 45 L CB 1.966 44.038 42.059 0.021 0.000 1.265 45 L HN 0.934 nan 8.230 nan 0.000 0.403 46 R N 2.998 123.521 120.500 0.039 0.000 2.774 46 R HA 0.820 5.161 4.340 0.001 0.000 0.272 46 R C -1.458 174.860 176.300 0.031 0.000 1.000 46 R CA -0.952 55.168 56.100 0.033 0.000 0.906 46 R CB 1.086 31.410 30.300 0.040 0.000 1.227 46 R HN 0.114 nan 8.270 nan 0.000 0.468 47 V N 1.628 121.558 119.914 0.027 0.000 2.673 47 V HA 0.331 4.452 4.120 0.001 0.000 0.303 47 V C 0.862 176.985 176.094 0.048 0.000 1.046 47 V CA 0.317 62.636 62.300 0.030 0.000 1.126 47 V CB 0.671 32.511 31.823 0.027 0.000 0.934 47 V HN 0.926 nan 8.190 nan 0.000 0.487 48 A N 5.681 128.544 122.820 0.071 0.000 2.366 48 A HA 0.527 4.848 4.320 0.001 0.000 0.249 48 A C 0.043 177.671 177.584 0.075 0.000 1.084 48 A CA -0.312 51.782 52.037 0.096 0.000 0.794 48 A CB 0.363 19.475 19.000 0.188 0.000 1.034 48 A HN 0.791 nan 8.150 nan 0.000 0.491 49 Q N 0.167 120.000 119.800 0.056 0.000 2.416 49 Q HA 0.400 4.741 4.340 0.001 0.000 0.279 49 Q C 0.932 176.959 176.000 0.045 0.000 1.101 49 Q CA -0.782 55.047 55.803 0.043 0.000 0.830 49 Q CB 1.516 30.268 28.738 0.023 0.000 1.402 49 Q HN 0.705 nan 8.270 nan 0.000 0.445 50 L N 0.393 121.642 121.223 0.043 0.000 2.191 50 L HA -0.163 4.178 4.340 0.001 0.000 0.212 50 L C 1.872 178.757 176.870 0.024 0.000 1.103 50 L CA 1.848 56.716 54.840 0.046 0.000 0.769 50 L CB -0.579 41.502 42.059 0.038 0.000 0.908 50 L HN 0.737 nan 8.230 nan 0.000 0.438 51 T N -5.153 109.404 114.554 0.004 0.000 3.160 51 T HA -0.060 4.291 4.350 0.001 0.000 0.257 51 T C 1.079 175.745 174.700 -0.056 0.000 1.147 51 T CA 0.340 62.429 62.100 -0.019 0.000 1.064 51 T CB -0.214 68.643 68.868 -0.017 0.000 0.949 51 T HN 0.214 nan 8.240 nan 0.000 0.526 52 D N 0.917 121.279 120.400 -0.063 0.000 2.339 52 D HA 0.313 4.953 4.640 0.001 0.000 0.217 52 D C 2.170 178.335 176.300 -0.225 0.000 1.050 52 D CA 0.487 54.393 54.000 -0.156 0.000 0.856 52 D CB 0.112 40.834 40.800 -0.130 0.000 0.922 52 D HN 0.523 nan 8.370 nan 0.000 0.518 53 A N 1.492 124.254 122.820 -0.097 0.000 1.873 53 A HA -0.274 4.046 4.320 0.001 0.000 0.218 53 A C 2.070 179.549 177.584 -0.175 0.000 1.193 53 A CA 1.672 53.682 52.037 -0.046 0.000 0.629 53 A CB -0.410 18.634 19.000 0.074 0.000 0.826 53 A HN 0.099 nan 8.150 nan 0.000 0.447 54 E N -0.759 119.349 120.200 -0.154 0.000 2.023 54 E HA -0.225 4.126 4.350 0.001 0.000 0.196 54 E C 2.093 178.502 176.600 -0.318 0.000 1.003 54 E CA 1.611 57.909 56.400 -0.171 0.000 0.809 54 E CB -0.437 29.194 29.700 -0.114 0.000 0.755 54 E HN 0.677 nan 8.360 nan 0.000 0.449 55 M N 0.225 119.578 119.600 -0.411 0.000 2.106 55 M HA -0.214 4.266 4.480 0.001 0.000 0.259 55 M C 1.904 177.549 176.300 -1.092 0.000 1.068 55 M CA 1.573 56.475 55.300 -0.663 0.000 1.100 55 M CB -0.071 32.109 32.600 -0.700 0.000 1.351 55 M HN 0.130 nan 8.290 nan 0.000 0.404 56 L N -0.175 120.394 121.223 -1.088 0.000 2.056 56 L HA -0.150 4.191 4.340 0.001 0.000 0.207 56 L C 2.777 178.899 176.870 -1.246 0.000 1.078 56 L CA 1.127 55.135 54.840 -1.386 0.000 0.749 56 L CB -1.013 40.034 42.059 -1.685 0.000 0.901 56 L HN 0.413 nan 8.230 nan 0.000 0.433 57 A N 0.158 122.423 122.820 -0.924 0.000 1.908 57 A HA -0.275 4.046 4.320 0.001 0.000 0.218 57 A C 2.149 179.582 177.584 -0.251 0.000 1.181 57 A CA 1.990 53.749 52.037 -0.462 0.000 0.627 57 A CB -0.477 18.468 19.000 -0.091 0.000 0.818 57 A HN 0.444 nan 8.150 nan 0.000 0.445 58 E N -0.512 119.537 120.200 -0.253 0.000 2.023 58 E HA -0.225 4.126 4.350 0.001 0.000 0.196 58 E C 1.716 178.344 176.600 0.048 0.000 1.003 58 E CA 1.937 58.291 56.400 -0.077 0.000 0.809 58 E CB -0.479 29.180 29.700 -0.067 0.000 0.755 58 E HN 0.657 nan 8.360 nan 0.000 0.449 59 W N 0.213 121.359 121.300 -0.256 0.000 2.333 59 W HA -0.132 4.529 4.660 0.001 0.000 0.316 59 W C 2.250 178.592 176.519 -0.295 0.000 1.215 59 W CA 0.973 58.165 57.345 -0.256 0.000 1.278 59 W CB -1.203 28.052 29.460 -0.342 0.000 1.154 59 W HN 0.226 nan 8.180 nan 0.000 0.486 60 M N 0.107 119.623 119.600 -0.139 0.000 2.632 60 M HA -0.095 4.386 4.480 0.001 0.000 0.256 60 M C 0.838 177.106 176.300 -0.054 0.000 1.080 60 M CA 1.060 56.270 55.300 -0.150 0.000 1.084 60 M CB -1.145 31.418 32.600 -0.063 0.000 1.439 60 M HN 0.051 nan 8.290 nan 0.000 0.509 61 N N 0.742 119.430 118.700 -0.020 0.000 2.270 61 N HA 0.083 4.824 4.740 0.001 0.000 0.198 61 N C -0.210 175.313 175.510 0.022 0.000 1.117 61 N CA 0.101 53.161 53.050 0.017 0.000 0.845 61 N CB 0.539 39.051 38.487 0.042 0.000 0.980 61 N HN 0.359 nan 8.380 nan 0.000 0.486 62 R N 0.959 121.464 120.500 0.008 0.000 2.254 62 R HA 0.197 4.537 4.340 0.001 0.000 0.318 62 R C -1.514 174.817 176.300 0.050 0.000 1.031 62 R CA -1.538 54.602 56.100 0.067 0.000 0.905 62 R CB 0.890 31.283 30.300 0.156 0.000 1.050 62 R HN -0.086 nan 8.270 nan 0.000 0.456 63 P HA -0.346 nan 4.420 nan 0.000 0.222 63 P C 1.101 178.458 177.300 0.095 0.000 1.147 63 P CA 1.722 64.877 63.100 0.091 0.000 0.958 63 P CB -0.094 31.665 31.700 0.099 0.000 0.788 64 H N -1.149 117.928 119.070 0.012 0.000 2.426 64 H HA -0.091 4.465 4.556 0.001 0.000 0.298 64 H C 1.764 177.123 175.328 0.052 0.000 1.107 64 H CA 1.441 57.502 56.048 0.021 0.000 1.298 64 H CB -1.306 28.460 29.762 0.008 0.000 1.377 64 H HN 0.222 nan 8.280 nan 0.000 0.519 65 L N -0.095 120.802 121.223 -0.543 0.000 2.316 65 L HA 0.254 4.595 4.340 0.001 0.000 0.207 65 L C 3.035 179.851 176.870 -0.091 0.000 1.070 65 L CA 0.573 55.214 54.840 -0.331 0.000 0.820 65 L CB -0.311 41.411 42.059 -0.562 0.000 0.992 65 L HN 0.296 nan 8.230 nan 0.000 0.466 66 A N 0.497 123.260 122.820 -0.096 0.000 1.972 66 A HA -0.106 4.214 4.320 0.001 0.000 0.219 66 A C 2.342 179.916 177.584 -0.016 0.000 1.169 66 A CA 1.854 53.868 52.037 -0.037 0.000 0.635 66 A CB -0.412 18.579 19.000 -0.016 0.000 0.810 66 A HN 0.378 nan 8.150 nan 0.000 0.446 67 A N -1.231 121.588 122.820 -0.003 0.000 2.147 67 A HA 0.534 4.855 4.320 0.001 0.000 0.211 67 A C 2.200 179.778 177.584 -0.010 0.000 1.160 67 A CA 1.209 53.244 52.037 -0.003 0.000 0.781 67 A CB -0.406 18.598 19.000 0.008 0.000 0.842 67 A HN 0.808 nan 8.150 nan 0.000 0.475 68 A N -1.567 121.267 122.820 0.023 0.000 1.911 68 A HA 0.130 4.451 4.320 0.001 0.000 0.212 68 A C 1.753 179.297 177.584 -0.067 0.000 1.189 68 A CA 0.954 52.998 52.037 0.011 0.000 0.639 68 A CB -0.487 18.576 19.000 0.105 0.000 0.839 68 A HN 0.634 nan 8.150 nan 0.000 0.449 69 W N -1.282 119.868 121.300 -0.250 0.000 2.735 69 W HA 0.298 4.959 4.660 0.001 0.000 0.264 69 W C 0.528 176.708 176.519 -0.566 0.000 1.233 69 W CA 0.577 57.656 57.345 -0.442 0.000 1.408 69 W CB 0.267 29.468 29.460 -0.432 0.000 1.038 69 W HN 0.413 nan 8.180 nan 0.000 0.603 70 E N -1.335 118.788 120.200 -0.128 0.000 3.181 70 E HA -0.249 4.102 4.350 0.001 0.000 0.293 70 E C -0.304 176.139 176.600 -0.263 0.000 0.936 70 E CA 0.430 56.734 56.400 -0.160 0.000 0.975 70 E CB -1.850 27.770 29.700 -0.133 0.000 1.496 70 E HN 0.260 nan 8.360 nan 0.000 0.429 71 Y N 0.715 120.745 120.300 -0.450 0.000 2.683 71 Y HA 0.087 4.638 4.550 0.002 0.000 0.297 71 Y C 0.764 176.223 175.900 -0.734 0.000 1.147 71 Y CA -0.342 57.086 58.100 -1.120 0.000 1.274 71 Y CB -0.309 37.626 38.460 -0.877 0.000 1.143 71 Y HN 0.085 nan 8.280 nan 0.000 0.527 72 D N -1.302 118.942 120.400 -0.260 0.000 2.736 72 D HA -0.108 4.533 4.640 0.001 0.000 0.228 72 D C -0.075 176.289 176.300 0.108 0.000 1.077 72 D CA 0.128 54.112 54.000 -0.026 0.000 1.096 72 D CB -0.626 40.178 40.800 0.006 0.000 1.138 72 D HN 0.024 nan 8.370 nan 0.000 0.461 73 W N 0.739 122.160 121.300 0.202 0.000 2.481 73 W HA 0.442 5.103 4.660 0.001 0.000 0.369 73 W C -2.040 174.587 176.519 0.179 0.000 1.235 73 W CA -2.572 54.847 57.345 0.122 0.000 1.344 73 W CB -0.364 29.085 29.460 -0.017 0.000 1.360 73 W HN -0.015 nan 8.180 nan 0.000 0.658 74 P HA 0.221 nan 4.420 nan 0.000 0.282 74 P C 0.320 177.771 177.300 0.251 0.000 1.259 74 P CA 0.023 63.259 63.100 0.226 0.000 0.826 74 P CB 1.310 33.089 31.700 0.132 0.000 1.064 75 A N 2.474 125.391 122.820 0.162 0.000 1.915 75 A HA -0.279 4.042 4.320 0.001 0.000 0.220 75 A C 2.320 179.997 177.584 0.154 0.000 1.198 75 A CA 3.259 55.380 52.037 0.142 0.000 0.647 75 A CB -2.065 16.966 19.000 0.051 0.000 0.825 75 A HN 0.714 nan 8.150 nan 0.000 0.456 76 S N -0.474 115.279 115.700 0.089 0.000 2.387 76 S HA -0.260 4.211 4.470 0.001 0.000 0.230 76 S C 1.953 176.566 174.600 0.021 0.000 1.035 76 S CA 1.700 59.926 58.200 0.044 0.000 1.014 76 S CB -0.386 62.820 63.200 0.010 0.000 0.836 76 S HN 0.545 nan 8.310 nan 0.000 0.466 77 R N 0.217 120.723 120.500 0.010 0.000 2.090 77 R HA 0.141 4.482 4.340 0.001 0.000 0.228 77 R C 1.747 178.004 176.300 -0.071 0.000 1.110 77 R CA 1.158 57.160 56.100 -0.163 0.000 0.973 77 R CB -1.054 29.032 30.300 -0.356 0.000 0.869 77 R HN 0.600 nan 8.270 nan 0.000 0.440 78 W N 0.480 121.845 121.300 0.108 0.000 2.425 78 W HA -0.014 4.647 4.660 0.001 0.000 0.277 78 W C 2.341 178.921 176.519 0.102 0.000 1.231 78 W CA 1.525 58.968 57.345 0.163 0.000 1.248 78 W CB -0.002 29.499 29.460 0.069 0.000 1.117 78 W HN 0.121 nan 8.180 nan 0.000 0.568 79 R N 0.243 120.886 120.500 0.239 0.000 2.090 79 R HA -0.149 4.192 4.340 0.001 0.000 0.228 79 R C 1.985 178.331 176.300 0.077 0.000 1.110 79 R CA 1.589 57.778 56.100 0.148 0.000 0.973 79 R CB -0.315 30.037 30.300 0.086 0.000 0.869 79 R HN 0.220 nan 8.270 nan 0.000 0.440 80 Q N -1.007 118.801 119.800 0.013 0.000 2.124 80 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 80 Q C 1.894 177.876 176.000 -0.029 0.000 0.977 80 Q CA 1.755 57.534 55.803 -0.039 0.000 0.850 80 Q CB -0.245 28.421 28.738 -0.120 0.000 0.901 80 Q HN 0.492 nan 8.270 nan 0.000 0.429 81 H N 0.830 119.809 119.070 -0.151 0.000 2.321 81 H HA -0.062 4.495 4.556 0.002 0.000 0.300 81 H C 1.806 177.123 175.328 -0.019 0.000 1.087 81 H CA 1.501 57.448 56.048 -0.169 0.000 1.319 81 H CB -0.101 29.424 29.762 -0.394 0.000 1.379 81 H HN 0.099 nan 8.280 nan 0.000 0.501 82 L N -0.327 120.918 121.223 0.036 0.000 2.027 82 L HA -0.148 4.193 4.340 0.001 0.000 0.206 82 L C 2.442 179.324 176.870 0.019 0.000 1.074 82 L CA 1.487 56.372 54.840 0.074 0.000 0.745 82 L CB -0.531 41.653 42.059 0.208 0.000 0.898 82 L HN 0.324 nan 8.230 nan 0.000 0.433 83 N N 0.310 119.026 118.700 0.026 0.000 2.069 83 N HA -0.210 4.531 4.740 0.001 0.000 0.191 83 N C 1.787 177.303 175.510 0.009 0.000 1.031 83 N CA 1.714 54.777 53.050 0.020 0.000 0.852 83 N CB -0.122 38.375 38.487 0.017 0.000 1.018 83 N HN 0.302 nan 8.380 nan 0.000 0.423 84 A N -0.020 122.792 122.820 -0.014 0.000 1.933 84 A HA -0.175 4.145 4.320 0.001 0.000 0.218 84 A C 2.134 179.737 177.584 0.032 0.000 1.175 84 A CA 1.433 53.476 52.037 0.011 0.000 0.628 84 A CB -0.562 18.442 19.000 0.005 0.000 0.814 84 A HN 0.496 nan 8.150 nan 0.000 0.444 85 Q N -0.541 119.239 119.800 -0.033 0.000 2.020 85 Q HA -0.031 4.310 4.340 0.001 0.000 0.198 85 Q C 2.133 178.155 176.000 0.037 0.000 0.974 85 Q CA 1.360 57.158 55.803 -0.009 0.000 0.829 85 Q CB -0.297 28.391 28.738 -0.083 0.000 0.894 85 Q HN 0.673 nan 8.270 nan 0.000 0.433 86 L N 0.850 122.092 121.223 0.031 0.000 2.012 86 L HA -0.209 4.132 4.340 0.001 0.000 0.210 86 L C 2.183 179.087 176.870 0.057 0.000 1.073 86 L CA 0.941 55.808 54.840 0.046 0.000 0.748 86 L CB -0.409 41.677 42.059 0.045 0.000 0.891 86 L HN 0.172 nan 8.230 nan 0.000 0.431 87 E N 0.449 120.682 120.200 0.055 0.000 2.409 87 E HA 0.001 4.352 4.350 0.001 0.000 0.198 87 E C 1.080 177.730 176.600 0.082 0.000 1.024 87 E CA 0.597 57.032 56.400 0.059 0.000 0.861 87 E CB -0.260 29.468 29.700 0.046 0.000 0.788 87 E HN 0.468 nan 8.360 nan 0.000 0.521 88 G N 0.250 109.116 108.800 0.110 0.000 2.532 88 G HA2 0.295 4.256 3.960 0.001 0.000 0.291 88 G HA3 0.295 4.256 3.960 0.001 0.000 0.291 88 G C 0.170 175.175 174.900 0.176 0.000 1.349 88 G CA 0.130 45.326 45.100 0.159 0.000 1.038 88 G HN 0.128 nan 8.290 nan 0.000 0.518 89 T N -3.683 111.014 114.554 0.238 0.000 3.487 89 T HA 0.237 4.588 4.350 0.001 0.000 0.287 89 T C 0.158 175.121 174.700 0.438 0.000 1.004 89 T CA -0.284 61.981 62.100 0.275 0.000 0.977 89 T CB -0.064 68.938 68.868 0.222 0.000 1.180 89 T HN 0.569 nan 8.240 nan 0.000 0.490 90 Y N 0.586 121.038 120.300 0.253 0.000 2.678 90 Y HA 0.643 5.193 4.550 0.001 0.000 0.274 90 Y C 0.236 176.272 175.900 0.226 0.000 1.114 90 Y CA -0.359 57.924 58.100 0.305 0.000 1.274 90 Y CB 0.453 39.036 38.460 0.206 0.000 1.438 90 Y HN 0.301 nan 8.280 nan 0.000 0.493 91 S N 1.113 116.607 115.700 -0.342 0.000 2.500 91 S HA 0.597 5.068 4.470 0.001 0.000 0.301 91 S C -1.837 172.670 174.600 -0.155 0.000 1.092 91 S CA -0.661 57.281 58.200 -0.430 0.000 1.030 91 S CB 1.071 63.847 63.200 -0.706 0.000 1.031 91 S HN 0.313 nan 8.310 nan 0.000 0.483 92 L N 7.254 128.401 121.223 -0.126 0.000 2.294 92 L HA 0.652 4.993 4.340 0.001 0.000 0.283 92 L C -2.445 174.392 176.870 -0.055 0.000 1.015 92 L CA -1.805 52.990 54.840 -0.074 0.000 0.831 92 L CB 1.697 43.695 42.059 -0.102 0.000 1.217 92 L HN 0.415 nan 8.230 nan 0.000 0.420 93 P HA 0.298 nan 4.420 nan 0.000 0.286 93 P C -1.321 175.958 177.300 -0.035 0.000 1.269 93 P CA -0.223 62.877 63.100 -0.000 0.000 0.787 93 P CB 1.371 33.204 31.700 0.220 0.000 0.920 94 L N 3.736 124.862 121.223 -0.162 0.000 2.370 94 L HA 0.556 4.897 4.340 0.001 0.000 0.266 94 L C 0.025 176.894 176.870 -0.003 0.000 1.002 94 L CA -1.117 53.683 54.840 -0.067 0.000 0.818 94 L CB 2.178 44.188 42.059 -0.080 0.000 1.325 94 L HN 0.205 nan 8.230 nan 0.000 0.418 95 I N 1.537 122.156 120.570 0.081 0.000 2.404 95 I HA 0.459 4.630 4.170 0.001 0.000 0.293 95 I C 0.484 176.679 176.117 0.130 0.000 0.992 95 I CA -0.191 61.206 61.300 0.161 0.000 1.149 95 I CB 1.550 39.635 38.000 0.142 0.000 1.315 95 I HN 0.622 nan 8.210 nan 0.000 0.446 96 G N 4.082 112.976 108.800 0.158 0.000 2.371 96 G HA2 0.644 4.605 3.960 0.001 0.000 0.326 96 G HA3 0.644 4.605 3.960 0.001 0.000 0.326 96 G C -0.514 174.471 174.900 0.141 0.000 1.127 96 G CA -0.242 44.921 45.100 0.105 0.000 0.885 96 G HN 0.683 nan 8.290 nan 0.000 0.477 97 S N 0.001 115.790 115.700 0.148 0.000 2.627 97 S HA 0.765 5.236 4.470 0.001 0.000 0.283 97 S C -1.890 172.876 174.600 0.277 0.000 1.127 97 S CA -0.917 57.397 58.200 0.190 0.000 0.863 97 S CB 2.318 65.609 63.200 0.150 0.000 1.121 97 S HN 1.022 nan 8.310 nan 0.000 0.479 98 W N 2.272 123.587 121.300 0.025 0.000 3.216 98 W HA 0.468 5.129 4.660 0.002 0.000 0.335 98 W C -0.678 175.825 176.519 -0.025 0.000 1.077 98 W CA -0.413 56.882 57.345 -0.083 0.000 1.252 98 W CB 0.040 29.533 29.460 0.056 0.000 1.312 98 W HN 0.987 nan 8.180 nan 0.000 0.446 99 H N 3.576 122.494 119.070 -0.253 0.000 2.756 99 H HA -0.146 4.411 4.556 0.001 0.000 0.315 99 H C 1.394 176.611 175.328 -0.184 0.000 1.210 99 H CA 2.079 57.917 56.048 -0.350 0.000 1.150 99 H CB -1.269 28.073 29.762 -0.700 0.000 1.463 99 H HN 1.438 nan 8.280 nan 0.000 0.427 100 G N -0.201 108.607 108.800 0.013 0.000 2.153 100 G HA2 -0.285 3.676 3.960 0.001 0.000 0.252 100 G HA3 -0.285 3.676 3.960 0.001 0.000 0.252 100 G C 0.287 175.213 174.900 0.044 0.000 0.994 100 G CA 0.724 45.839 45.100 0.025 0.000 0.698 100 G HN 0.681 nan 8.290 nan 0.000 0.521 101 T N 0.582 115.182 114.554 0.076 0.000 2.861 101 T HA 0.514 4.865 4.350 0.001 0.000 0.287 101 T C -1.107 173.696 174.700 0.171 0.000 1.003 101 T CA -0.568 61.600 62.100 0.113 0.000 0.977 101 T CB 1.800 70.731 68.868 0.105 0.000 0.996 101 T HN 0.110 nan 8.240 nan 0.000 0.448 102 D N 1.532 122.059 120.400 0.211 0.000 2.249 102 D HA 0.534 5.175 4.640 0.001 0.000 0.246 102 D C 0.765 177.263 176.300 0.329 0.000 1.114 102 D CA 0.050 54.235 54.000 0.309 0.000 0.854 102 D CB 1.636 42.649 40.800 0.355 0.000 1.132 102 D HN 0.789 nan 8.370 nan 0.000 0.461 103 G N 0.985 109.877 108.800 0.153 0.000 4.162 103 G HA2 0.427 4.388 3.960 0.001 0.000 0.252 103 G HA3 0.427 4.388 3.960 0.001 0.000 0.252 103 G C 0.332 174.995 174.900 -0.396 0.000 1.064 103 G CA -0.233 44.717 45.100 -0.250 0.000 0.850 103 G HN 0.578 nan 8.290 nan 0.000 0.454 104 G N -0.542 108.221 108.800 -0.062 0.000 2.659 104 G HA2 0.532 4.492 3.960 0.001 0.000 0.296 104 G HA3 0.532 4.492 3.960 0.001 0.000 0.296 104 G C -2.233 172.871 174.900 0.340 0.000 1.369 104 G CA -0.932 44.183 45.100 0.024 0.000 0.937 104 G HN 0.240 nan 8.290 nan 0.000 0.485 105 Y N 0.685 121.071 120.300 0.143 0.000 2.457 105 Y HA 0.761 5.311 4.550 0.001 0.000 0.343 105 Y C -1.577 174.431 175.900 0.180 0.000 0.994 105 Y CA -1.008 57.187 58.100 0.159 0.000 1.031 105 Y CB 1.860 40.371 38.460 0.085 0.000 1.246 105 Y HN 0.523 nan 8.280 nan 0.000 0.449 106 L N 4.463 125.413 121.223 -0.455 0.000 2.376 106 L HA 0.575 4.916 4.340 0.001 0.000 0.258 106 L C -1.241 175.412 176.870 -0.363 0.000 1.013 106 L CA -0.824 53.896 54.840 -0.200 0.000 0.822 106 L CB 2.540 44.563 42.059 -0.060 0.000 1.388 106 L HN 0.578 nan 8.230 nan 0.000 0.413 107 E N 1.919 122.135 120.200 0.028 0.000 2.255 107 E HA 0.458 4.809 4.350 0.001 0.000 0.256 107 E C -1.563 175.097 176.600 0.100 0.000 0.887 107 E CA -0.767 55.693 56.400 0.101 0.000 0.782 107 E CB 2.711 32.645 29.700 0.390 0.000 1.214 107 E HN 0.277 nan 8.360 nan 0.000 0.417 108 L N 5.198 126.392 121.223 -0.048 0.000 2.265 108 L HA 0.378 4.719 4.340 0.001 0.000 0.289 108 L C -1.380 175.355 176.870 -0.226 0.000 1.033 108 L CA -0.453 54.270 54.840 -0.196 0.000 0.814 108 L CB 0.001 41.902 42.059 -0.263 0.000 1.203 108 L HN 0.389 nan 8.230 nan 0.000 0.423 109 Y N 1.951 122.029 120.300 -0.369 0.000 2.605 109 Y HA 0.639 5.190 4.550 0.001 0.000 0.343 109 Y C -1.397 174.343 175.900 -0.265 0.000 1.036 109 Y CA -2.139 55.730 58.100 -0.385 0.000 1.065 109 Y CB 0.491 38.715 38.460 -0.393 0.000 1.288 109 Y HN 0.485 nan 8.280 nan 0.000 0.481 110 W N 1.982 123.342 121.300 0.100 0.000 2.419 110 W HA 0.536 5.197 4.660 0.001 0.000 0.312 110 W C 1.001 177.630 176.519 0.183 0.000 1.323 110 W CA -0.070 57.315 57.345 0.067 0.000 1.293 110 W CB 1.486 31.016 29.460 0.116 0.000 1.324 110 W HN 0.916 nan 8.180 nan 0.000 0.512 111 A N 3.516 126.479 122.820 0.238 0.000 1.978 111 A HA -0.152 4.169 4.320 0.001 0.000 0.220 111 A C 2.080 179.817 177.584 0.255 0.000 1.170 111 A CA 2.000 54.208 52.037 0.284 0.000 0.636 111 A CB -0.619 18.509 19.000 0.214 0.000 0.810 111 A HN 0.731 nan 8.150 nan 0.000 0.448 112 A N -0.720 122.200 122.820 0.167 0.000 2.119 112 A HA -0.008 4.313 4.320 0.001 0.000 0.217 112 A C 1.765 179.344 177.584 -0.009 0.000 1.153 112 A CA 1.266 53.306 52.037 0.005 0.000 0.692 112 A CB -0.214 18.735 19.000 -0.084 0.000 0.799 112 A HN 0.501 nan 8.150 nan 0.000 0.458 113 K N 0.011 120.486 120.400 0.125 0.000 2.437 113 K HA 0.119 4.440 4.320 0.001 0.000 0.205 113 K C -0.520 176.022 176.600 -0.097 0.000 1.026 113 K CA -0.081 56.214 56.287 0.013 0.000 1.153 113 K CB 0.318 32.915 32.500 0.162 0.000 0.863 113 K HN 0.456 nan 8.250 nan 0.000 0.502 114 D N 0.676 121.114 120.400 0.064 0.000 2.527 114 D HA 0.081 4.722 4.640 0.001 0.000 0.233 114 D C 0.847 177.124 176.300 -0.039 0.000 1.063 114 D CA -0.475 53.572 54.000 0.079 0.000 0.880 114 D CB 2.123 43.170 40.800 0.413 0.000 1.457 114 D HN 0.021 nan 8.370 nan 0.000 0.475 115 L N 1.666 122.879 121.223 -0.018 0.000 2.549 115 L HA -0.021 4.319 4.340 0.001 0.000 0.230 115 L C 1.716 178.693 176.870 0.179 0.000 1.162 115 L CA 0.643 55.507 54.840 0.040 0.000 0.834 115 L CB -0.260 41.915 42.059 0.194 0.000 0.947 115 L HN 0.344 nan 8.230 nan 0.000 0.452 116 I N 1.254 121.949 120.570 0.209 0.000 2.286 116 I HA -0.241 3.930 4.170 0.001 0.000 0.248 116 I C 2.620 178.950 176.117 0.356 0.000 1.115 116 I CA 1.693 63.190 61.300 0.328 0.000 1.392 116 I CB -0.216 37.991 38.000 0.346 0.000 1.065 116 I HN 0.588 nan 8.210 nan 0.000 0.418 117 S N -1.129 114.638 115.700 0.110 0.000 2.595 117 S HA -0.144 4.327 4.470 0.001 0.000 0.235 117 S C 1.720 176.173 174.600 -0.246 0.000 0.974 117 S CA 0.653 58.754 58.200 -0.166 0.000 0.942 117 S CB -0.807 62.242 63.200 -0.253 0.000 0.766 117 S HN 0.506 nan 8.310 nan 0.000 0.536 118 H N -0.265 118.736 119.070 -0.115 0.000 2.551 118 H HA 0.214 4.771 4.556 0.001 0.000 0.266 118 H C 0.251 175.230 175.328 -0.582 0.000 0.964 118 H CA 0.461 56.282 56.048 -0.379 0.000 1.180 118 H CB -0.042 29.401 29.762 -0.531 0.000 1.408 118 H HN 0.623 nan 8.280 nan 0.000 0.563 119 Y N -0.642 119.645 120.300 -0.021 0.000 2.507 119 Y HA 0.138 4.689 4.550 0.001 0.000 0.254 119 Y C -0.143 175.660 175.900 -0.162 0.000 1.171 119 Y CA -0.567 57.386 58.100 -0.245 0.000 1.238 119 Y CB 0.324 38.411 38.460 -0.622 0.000 1.148 119 Y HN 0.058 nan 8.280 nan 0.000 0.525 120 Y N -2.785 117.463 120.300 -0.087 0.000 2.641 120 Y HA 0.455 5.006 4.550 0.001 0.000 0.333 120 Y C -1.762 174.117 175.900 -0.034 0.000 1.174 120 Y CA -2.317 55.752 58.100 -0.053 0.000 1.057 120 Y CB 0.610 39.044 38.460 -0.043 0.000 1.322 120 Y HN -0.060 nan 8.280 nan 0.000 0.457 121 D N 2.484 122.761 120.400 -0.205 0.000 2.455 121 D HA 0.452 5.093 4.640 0.001 0.000 0.234 121 D C -0.046 175.970 176.300 -0.473 0.000 1.224 121 D CA 0.109 53.945 54.000 -0.274 0.000 0.999 121 D CB 0.522 41.280 40.800 -0.070 0.000 1.072 121 D HN 0.848 nan 8.370 nan 0.000 0.514 122 A N 2.362 124.664 122.820 -0.864 0.000 2.440 122 A HA 0.170 4.491 4.320 0.001 0.000 0.251 122 A C 0.329 177.793 177.584 -0.201 0.000 1.089 122 A CA -0.486 51.133 52.037 -0.696 0.000 0.779 122 A CB 0.427 19.017 19.000 -0.682 0.000 1.022 122 A HN 0.466 nan 8.150 nan 0.000 0.492 123 D N 2.607 123.003 120.400 -0.006 0.000 2.255 123 D HA 0.265 4.906 4.640 0.001 0.000 0.249 123 D C -1.565 174.748 176.300 0.022 0.000 1.078 123 D CA -1.672 52.358 54.000 0.048 0.000 0.896 123 D CB 1.499 42.384 40.800 0.142 0.000 1.194 123 D HN 0.150 nan 8.370 nan 0.000 0.429 124 P HA -0.182 nan 4.420 nan 0.000 0.219 124 P C 0.086 177.071 177.300 -0.526 0.000 1.151 124 P CA 1.516 64.401 63.100 -0.358 0.000 0.850 124 P CB 0.003 31.403 31.700 -0.501 0.000 0.784 125 Y N -2.137 118.195 120.300 0.053 0.000 2.607 125 Y HA 0.198 4.749 4.550 0.001 0.000 0.266 125 Y C 0.441 176.552 175.900 0.350 0.000 1.178 125 Y CA -0.988 57.232 58.100 0.200 0.000 1.226 125 Y CB -0.758 37.807 38.460 0.176 0.000 1.144 125 Y HN -0.148 nan 8.280 nan 0.000 0.528 126 D N 1.418 122.017 120.400 0.331 0.000 2.455 126 D HA 0.167 4.808 4.640 0.001 0.000 0.241 126 D C -0.277 176.120 176.300 0.162 0.000 1.138 126 D CA 0.637 54.782 54.000 0.242 0.000 0.877 126 D CB 1.138 42.086 40.800 0.246 0.000 1.187 126 D HN 0.173 nan 8.370 nan 0.000 0.451 127 L N 1.244 122.427 121.223 -0.066 0.000 2.346 127 L HA 0.577 4.918 4.340 0.001 0.000 0.276 127 L C 0.875 177.371 176.870 -0.624 0.000 1.006 127 L CA -0.712 53.904 54.840 -0.375 0.000 0.817 127 L CB 2.106 43.901 42.059 -0.440 0.000 1.272 127 L HN 0.339 nan 8.230 nan 0.000 0.421 128 G N 2.175 110.296 108.800 -1.132 0.000 2.441 128 G HA2 0.664 4.625 3.960 0.001 0.000 0.334 128 G HA3 0.664 4.625 3.960 0.001 0.000 0.334 128 G C -1.755 172.500 174.900 -1.075 0.000 1.161 128 G CA -0.361 43.906 45.100 -1.389 0.000 0.935 128 G HN 0.349 nan 8.290 nan 0.000 0.488 129 L N 0.733 121.516 121.223 -0.734 0.000 2.482 129 L HA 0.513 4.854 4.340 0.001 0.000 0.269 129 L C -1.133 175.595 176.870 -0.235 0.000 0.967 129 L CA -0.759 53.836 54.840 -0.409 0.000 0.851 129 L CB 1.475 43.313 42.059 -0.368 0.000 1.242 129 L HN 0.684 nan 8.230 nan 0.000 0.404 130 H N 3.474 122.616 119.070 0.119 0.000 2.469 130 H HA 0.915 5.472 4.556 0.001 0.000 0.342 130 H C -0.555 174.946 175.328 0.288 0.000 1.115 130 H CA -0.274 55.815 56.048 0.067 0.000 1.204 130 H CB 1.902 31.549 29.762 -0.191 0.000 1.492 130 H HN 0.824 nan 8.280 nan 0.000 0.499 131 A N 1.936 125.044 122.820 0.480 0.000 2.515 131 A HA 0.859 5.180 4.320 0.001 0.000 0.298 131 A C -1.344 176.598 177.584 0.597 0.000 1.059 131 A CA -0.328 51.996 52.037 0.478 0.000 0.698 131 A CB 1.441 20.579 19.000 0.230 0.000 1.289 131 A HN 0.806 nan 8.150 nan 0.000 0.404 132 A N 1.489 124.578 122.820 0.448 0.000 2.520 132 A HA 0.699 5.020 4.320 0.001 0.000 0.298 132 A C -1.267 176.366 177.584 0.081 0.000 1.051 132 A CA -0.395 51.821 52.037 0.299 0.000 0.690 132 A CB 0.928 20.024 19.000 0.161 0.000 1.281 132 A HN 0.697 nan 8.150 nan 0.000 0.402 133 I N 1.983 122.569 120.570 0.027 0.000 2.392 133 I HA 0.432 4.603 4.170 0.001 0.000 0.295 133 I C 1.415 177.440 176.117 -0.152 0.000 0.985 133 I CA -0.055 61.190 61.300 -0.092 0.000 1.221 133 I CB 1.361 39.334 38.000 -0.045 0.000 1.366 133 I HN 0.851 nan 8.210 nan 0.000 0.467 134 A N 5.437 127.966 122.820 -0.485 0.000 1.872 134 A HA -0.082 4.239 4.320 0.001 0.000 0.214 134 A C 0.731 178.145 177.584 -0.284 0.000 1.187 134 A CA 0.914 52.523 52.037 -0.713 0.000 0.614 134 A CB -0.319 17.534 19.000 -1.911 0.000 0.826 134 A HN 0.794 nan 8.150 nan 0.000 0.442 135 D N 1.284 121.533 120.400 -0.251 0.000 2.411 135 D HA 0.259 4.900 4.640 0.001 0.000 0.225 135 D C 1.058 177.259 176.300 -0.165 0.000 1.156 135 D CA -0.312 53.589 54.000 -0.166 0.000 0.874 135 D CB 0.742 41.486 40.800 -0.094 0.000 1.034 135 D HN 0.475 nan 8.370 nan 0.000 0.502 136 L N 0.971 121.980 121.223 -0.357 0.000 2.447 136 L HA -0.103 4.238 4.340 0.001 0.000 0.225 136 L C 1.192 177.965 176.870 -0.160 0.000 1.148 136 L CA 0.296 54.916 54.840 -0.367 0.000 0.808 136 L CB -0.945 40.713 42.059 -0.669 0.000 0.928 136 L HN 0.238 nan 8.230 nan 0.000 0.448 142 G N 1.314 110.121 108.800 0.012 0.000 2.221 142 G HA2 -0.335 3.626 3.960 0.001 0.000 0.265 142 G HA3 -0.335 3.626 3.960 0.001 0.000 0.265 142 G C 0.203 175.136 174.900 0.055 0.000 1.041 142 G CA 0.557 45.667 45.100 0.018 0.000 0.807 142 G HN 0.402 nan 8.290 nan 0.000 0.502 143 F N 0.484 120.380 119.950 -0.089 0.000 2.149 143 F HA 0.103 4.631 4.527 0.001 0.000 0.294 143 F C 2.658 178.379 175.800 -0.132 0.000 1.095 143 F CA 1.191 59.111 58.000 -0.133 0.000 1.276 143 F CB -0.102 38.816 39.000 -0.137 0.000 1.023 143 F HN 0.283 nan 8.300 nan 0.000 0.480 144 G N 1.137 109.998 108.800 0.102 0.000 2.553 144 G HA2 -0.279 3.682 3.960 0.001 0.000 0.218 144 G HA3 -0.279 3.682 3.960 0.001 0.000 0.218 144 G C -0.977 173.909 174.900 -0.023 0.000 1.195 144 G CA 0.933 46.026 45.100 -0.012 0.000 0.779 144 G HN 0.260 nan 8.290 nan 0.000 0.577 145 P HA -0.057 nan 4.420 nan 0.000 0.222 145 P C 1.793 179.077 177.300 -0.026 0.000 1.142 145 P CA 0.477 63.567 63.100 -0.017 0.000 0.788 145 P CB -0.016 31.689 31.700 0.008 0.000 0.767 146 L N -1.610 119.606 121.223 -0.011 0.000 2.127 146 L HA 0.002 4.343 4.340 0.001 0.000 0.203 146 L C 1.933 178.736 176.870 -0.111 0.000 1.080 146 L CA 1.719 56.537 54.840 -0.037 0.000 0.768 146 L CB -0.870 41.199 42.059 0.017 0.000 0.924 146 L HN -0.114 nan 8.230 nan 0.000 0.444 147 L N -1.834 119.297 121.223 -0.154 0.000 2.253 147 L HA -0.018 4.323 4.340 0.001 0.000 0.205 147 L C 2.385 179.161 176.870 -0.155 0.000 1.078 147 L CA 0.346 55.038 54.840 -0.247 0.000 0.805 147 L CB -0.435 41.403 42.059 -0.370 0.000 0.963 147 L HN 0.189 nan 8.230 nan 0.000 0.459 148 L N 0.435 121.593 121.223 -0.109 0.000 2.051 148 L HA -0.216 4.125 4.340 0.001 0.000 0.214 148 L C -0.215 176.625 176.870 -0.049 0.000 1.076 148 L CA 1.812 56.610 54.840 -0.069 0.000 0.758 148 L CB -1.676 40.341 42.059 -0.070 0.000 0.890 148 L HN 0.233 nan 8.230 nan 0.000 0.433 149 P HA -0.150 nan 4.420 nan 0.000 0.215 149 P C 1.388 178.678 177.300 -0.017 0.000 1.153 149 P CA 1.362 64.452 63.100 -0.016 0.000 0.853 149 P CB -0.029 31.660 31.700 -0.017 0.000 0.788 150 R N -0.674 119.796 120.500 -0.050 0.000 2.066 150 R HA -0.029 4.312 4.340 0.001 0.000 0.232 150 R C 2.380 178.651 176.300 -0.047 0.000 1.131 150 R CA 1.231 57.303 56.100 -0.046 0.000 0.955 150 R CB -1.066 29.186 30.300 -0.081 0.000 0.851 150 R HN 0.235 nan 8.270 nan 0.000 0.432 151 I N 0.495 121.023 120.570 -0.070 0.000 2.163 151 I HA -0.286 3.885 4.170 0.001 0.000 0.243 151 I C 2.388 178.447 176.117 -0.097 0.000 1.085 151 I CA 1.269 62.523 61.300 -0.077 0.000 1.347 151 I CB -0.434 37.519 38.000 -0.078 0.000 1.044 151 I HN -0.026 nan 8.210 nan 0.000 0.408 152 V N 1.127 120.989 119.914 -0.087 0.000 2.287 152 V HA -0.329 3.792 4.120 0.001 0.000 0.248 152 V C 2.762 178.774 176.094 -0.137 0.000 1.053 152 V CA 2.131 64.335 62.300 -0.161 0.000 1.027 152 V CB -0.950 30.848 31.823 -0.043 0.000 0.646 152 V HN 0.523 nan 8.190 nan 0.000 0.447 153 A N -0.876 121.957 122.820 0.022 0.000 1.908 153 A HA -0.258 4.063 4.320 0.001 0.000 0.218 153 A C 2.561 180.187 177.584 0.070 0.000 1.181 153 A CA 2.346 54.452 52.037 0.116 0.000 0.627 153 A CB -0.825 18.225 19.000 0.083 0.000 0.818 153 A HN 0.508 nan 8.150 nan 0.000 0.445 154 S N -0.788 114.912 115.700 0.001 0.000 2.383 154 S HA -0.106 4.365 4.470 0.001 0.000 0.227 154 S C 1.876 176.453 174.600 -0.038 0.000 1.026 154 S CA 1.524 59.719 58.200 -0.009 0.000 0.981 154 S CB -0.460 62.725 63.200 -0.025 0.000 0.818 154 S HN 0.294 nan 8.310 nan 0.000 0.472 155 V N 0.994 120.832 119.914 -0.126 0.000 2.307 155 V HA -0.083 4.038 4.120 0.001 0.000 0.245 155 V C 2.015 178.048 176.094 -0.102 0.000 1.045 155 V CA 1.920 64.103 62.300 -0.194 0.000 1.024 155 V CB -0.939 30.660 31.823 -0.373 0.000 0.651 155 V HN 0.561 nan 8.190 nan 0.000 0.449 156 F N 0.506 120.443 119.950 -0.022 0.000 2.171 156 F HA -0.185 4.343 4.527 0.001 0.000 0.300 156 F C 2.480 178.280 175.800 -0.000 0.000 1.090 156 F CA 0.973 58.970 58.000 -0.006 0.000 1.293 156 F CB -0.389 38.612 39.000 0.002 0.000 1.013 156 F HN 0.138 nan 8.300 nan 0.000 0.486 157 A N 0.549 123.479 122.820 0.183 0.000 1.873 157 A HA -0.215 4.106 4.320 0.001 0.000 0.215 157 A C 1.686 179.315 177.584 0.075 0.000 1.186 157 A CA 2.017 54.118 52.037 0.106 0.000 0.616 157 A CB -0.840 18.205 19.000 0.074 0.000 0.823 157 A HN 0.369 nan 8.150 nan 0.000 0.442 158 N N -0.628 118.105 118.700 0.054 0.000 2.515 158 N HA 0.068 4.809 4.740 0.001 0.000 0.185 158 N C 0.076 175.626 175.510 0.066 0.000 1.109 158 N CA 0.979 54.055 53.050 0.043 0.000 0.903 158 N CB 0.248 38.743 38.487 0.013 0.000 0.969 158 N HN 0.486 nan 8.380 nan 0.000 0.450 159 E N -0.849 119.406 120.200 0.091 0.000 3.074 159 E HA 0.266 4.617 4.350 0.001 0.000 0.287 159 E C -2.313 174.366 176.600 0.133 0.000 1.194 159 E CA -1.866 54.611 56.400 0.128 0.000 0.836 159 E CB 0.741 30.539 29.700 0.163 0.000 1.468 159 E HN -0.104 nan 8.360 nan 0.000 0.383 160 P HA -0.126 nan 4.420 nan 0.000 0.220 160 P C 0.656 177.957 177.300 0.000 0.000 1.144 160 P CA 0.959 64.083 63.100 0.040 0.000 0.800 160 P CB 0.275 31.980 31.700 0.009 0.000 0.772 161 R N -1.976 118.502 120.500 -0.037 0.000 2.193 161 R HA 0.041 4.382 4.340 0.001 0.000 0.213 161 R C 0.815 177.113 176.300 -0.003 0.000 1.055 161 R CA 0.111 56.096 56.100 -0.191 0.000 0.995 161 R CB -0.906 29.025 30.300 -0.615 0.000 0.893 161 R HN 0.192 nan 8.270 nan 0.000 0.459 162 C N 1.516 120.927 119.300 0.185 0.000 2.651 162 C HA 0.122 4.583 4.460 0.001 0.000 0.410 162 C C 1.490 176.627 174.990 0.245 0.000 1.372 162 C CA -0.519 58.680 59.018 0.301 0.000 1.707 162 C CB -0.044 27.893 27.740 0.327 0.000 2.501 162 C HN 0.430 nan 8.230 nan 0.000 0.598 163 R N 2.566 123.199 120.500 0.220 0.000 2.161 163 R HA 0.171 4.511 4.340 0.001 0.000 0.213 163 R C 0.906 177.312 176.300 0.178 0.000 1.055 163 R CA 0.963 57.148 56.100 0.142 0.000 0.996 163 R CB -0.008 30.372 30.300 0.134 0.000 0.901 163 R HN 0.878 nan 8.270 nan 0.000 0.456 164 R N -0.755 119.912 120.500 0.279 0.000 2.741 164 R HA 0.194 4.535 4.340 0.001 0.000 0.276 164 R C -1.624 174.778 176.300 0.170 0.000 1.028 164 R CA -0.667 55.620 56.100 0.311 0.000 0.865 164 R CB 0.468 30.875 30.300 0.177 0.000 1.268 164 R HN -0.167 nan 8.270 nan 0.000 0.475 165 I N 2.278 122.879 120.570 0.052 0.000 2.378 165 I HA 0.388 4.559 4.170 0.001 0.000 0.291 165 I C 0.131 175.960 176.117 -0.480 0.000 0.992 165 I CA -1.242 59.857 61.300 -0.335 0.000 1.154 165 I CB 1.452 39.146 38.000 -0.510 0.000 1.315 165 I HN 0.527 nan 8.210 nan 0.000 0.448 166 M N 6.512 125.758 119.600 -0.590 0.000 2.233 166 M HA 0.448 4.929 4.480 0.001 0.000 0.355 166 M C -0.881 175.005 176.300 -0.691 0.000 1.191 166 M CA -0.334 54.672 55.300 -0.490 0.000 1.101 166 M CB 0.481 32.884 32.600 -0.328 0.000 1.592 166 M HN 0.182 nan 8.290 nan 0.000 0.461 167 F N 2.055 121.978 119.950 -0.046 0.000 2.529 167 F HA 0.350 4.877 4.527 0.001 0.000 0.320 167 F C 0.204 176.042 175.800 0.063 0.000 1.118 167 F CA -1.150 56.842 58.000 -0.013 0.000 0.915 167 F CB 1.667 40.673 39.000 0.009 0.000 1.161 167 F HN 0.557 nan 8.300 nan 0.000 0.445 168 D N 2.532 123.060 120.400 0.212 0.000 2.613 168 D HA 0.201 4.842 4.640 0.001 0.000 0.312 168 D C -3.035 173.349 176.300 0.140 0.000 1.202 168 D CA -1.607 52.497 54.000 0.173 0.000 0.825 168 D CB 0.569 41.441 40.800 0.120 0.000 1.113 168 D HN 0.162 nan 8.370 nan 0.000 0.502 169 P HA 0.096 nan 4.420 nan 0.000 0.272 169 P C 0.192 177.527 177.300 0.058 0.000 1.240 169 P CA -0.293 62.849 63.100 0.069 0.000 0.791 169 P CB 1.330 33.061 31.700 0.051 0.000 0.978 170 D N -0.006 120.389 120.400 -0.007 0.000 2.443 170 D HA -0.095 4.546 4.640 0.001 0.000 0.239 170 D C 1.387 177.682 176.300 -0.008 0.000 1.136 170 D CA 0.148 54.134 54.000 -0.023 0.000 0.879 170 D CB 0.546 41.291 40.800 -0.092 0.000 1.195 170 D HN 0.501 nan 8.370 nan 0.000 0.443 171 H N 2.968 122.051 119.070 0.022 0.000 2.489 171 H HA -0.055 4.502 4.556 0.001 0.000 0.295 171 H C 1.343 176.680 175.328 0.015 0.000 1.082 171 H CA 1.385 57.454 56.048 0.036 0.000 1.295 171 H CB 0.038 29.814 29.762 0.023 0.000 1.380 171 H HN 0.328 nan 8.280 nan 0.000 0.548 172 R N 0.020 120.144 120.500 -0.627 0.000 2.297 172 R HA 0.052 4.393 4.340 0.001 0.000 0.197 172 R C 0.438 176.623 176.300 -0.192 0.000 0.943 172 R CA 0.220 56.061 56.100 -0.431 0.000 1.038 172 R CB 0.149 30.160 30.300 -0.483 0.000 0.957 172 R HN 0.237 nan 8.270 nan 0.000 0.484 173 N N 1.519 120.135 118.700 -0.140 0.000 2.895 173 N HA -0.012 4.729 4.740 0.001 0.000 0.277 173 N C 0.116 175.567 175.510 -0.098 0.000 1.185 173 N CA 0.335 53.327 53.050 -0.096 0.000 1.106 173 N CB 0.665 39.108 38.487 -0.074 0.000 1.422 173 N HN 0.005 nan 8.380 nan 0.000 0.521 174 T N 1.059 115.552 114.554 -0.102 0.000 2.684 174 T HA -0.177 4.174 4.350 0.001 0.000 0.267 174 T C 1.874 176.469 174.700 -0.175 0.000 1.036 174 T CA 1.771 63.796 62.100 -0.125 0.000 1.148 174 T CB -0.160 68.648 68.868 -0.099 0.000 0.863 174 T HN 0.583 nan 8.240 nan 0.000 0.436 175 A N 1.423 124.162 122.820 -0.135 0.000 1.892 175 A HA -0.198 4.123 4.320 0.001 0.000 0.218 175 A C 2.586 180.045 177.584 -0.207 0.000 1.188 175 A CA 2.404 54.355 52.037 -0.144 0.000 0.631 175 A CB -1.401 17.557 19.000 -0.070 0.000 0.822 175 A HN 0.504 nan 8.150 nan 0.000 0.447 176 T N -0.410 114.038 114.554 -0.177 0.000 2.737 176 T HA -0.124 4.227 4.350 0.001 0.000 0.265 176 T C 2.045 176.538 174.700 -0.346 0.000 1.038 176 T CA 1.473 63.444 62.100 -0.215 0.000 1.144 176 T CB -0.262 68.521 68.868 -0.141 0.000 0.866 176 T HN 0.535 nan 8.240 nan 0.000 0.434 177 R N 0.919 121.226 120.500 -0.322 0.000 2.091 177 R HA -0.041 4.300 4.340 0.001 0.000 0.238 177 R C 2.716 178.637 176.300 -0.632 0.000 1.136 177 R CA 1.295 57.118 56.100 -0.463 0.000 0.959 177 R CB -0.269 29.918 30.300 -0.189 0.000 0.856 177 R HN 0.364 nan 8.270 nan 0.000 0.437 178 R N 0.430 120.551 120.500 -0.631 0.000 2.105 178 R HA -0.143 4.198 4.340 0.001 0.000 0.239 178 R C 2.326 177.890 176.300 -1.226 0.000 1.135 178 R CA 1.190 56.660 56.100 -1.049 0.000 0.967 178 R CB -0.457 29.128 30.300 -1.192 0.000 0.861 178 R HN 0.132 nan 8.270 nan 0.000 0.442 179 L N 0.448 121.235 121.223 -0.728 0.000 2.056 179 L HA -0.162 4.179 4.340 0.001 0.000 0.207 179 L C 2.027 178.672 176.870 -0.376 0.000 1.078 179 L CA 1.640 56.265 54.840 -0.359 0.000 0.749 179 L CB -0.429 41.497 42.059 -0.221 0.000 0.901 179 L HN 0.183 nan 8.230 nan 0.000 0.433 180 C N -0.160 118.802 119.300 -0.564 0.000 2.429 180 C HA -0.145 4.316 4.460 0.001 0.000 0.277 180 C C 2.566 177.309 174.990 -0.411 0.000 1.262 180 C CA 1.033 59.690 59.018 -0.601 0.000 1.733 180 C CB -0.946 26.155 27.740 -1.065 0.000 2.010 180 C HN 0.605 nan 8.230 nan 0.000 0.483 181 E N -0.530 119.382 120.200 -0.480 0.000 2.028 181 E HA -0.182 4.169 4.350 0.001 0.000 0.191 181 E C 2.102 178.668 176.600 -0.056 0.000 0.988 181 E CA 1.371 57.624 56.400 -0.245 0.000 0.799 181 E CB -0.162 29.337 29.700 -0.334 0.000 0.755 181 E HN 0.673 nan 8.360 nan 0.000 0.447 182 W N 0.422 121.658 121.300 -0.107 0.000 2.350 182 W HA -0.061 4.600 4.660 0.001 0.000 0.289 182 W C 2.233 178.713 176.519 -0.066 0.000 1.215 182 W CA 1.005 58.303 57.345 -0.077 0.000 1.236 182 W CB -0.882 28.527 29.460 -0.085 0.000 1.130 182 W HN 0.122 nan 8.180 nan 0.000 0.541 183 A N -0.431 122.461 122.820 0.119 0.000 2.167 183 A HA 0.344 4.665 4.320 0.001 0.000 0.214 183 A C 1.835 179.459 177.584 0.067 0.000 1.151 183 A CA 1.457 53.529 52.037 0.059 0.000 0.735 183 A CB -0.753 18.233 19.000 -0.024 0.000 0.802 183 A HN 0.583 nan 8.150 nan 0.000 0.467 184 G N -2.009 106.836 108.800 0.075 0.000 2.130 184 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 184 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 184 G C 0.133 175.103 174.900 0.116 0.000 0.999 184 G CA -0.143 45.011 45.100 0.091 0.000 0.686 184 G HN 0.546 nan 8.290 nan 0.000 0.515 185 C N 0.928 120.304 119.300 0.127 0.000 2.652 185 C HA 0.529 4.989 4.460 0.001 0.000 0.412 185 C C 1.074 176.231 174.990 0.278 0.000 1.294 185 C CA -0.520 58.630 59.018 0.219 0.000 2.127 185 C CB 1.194 29.090 27.740 0.259 0.000 2.691 185 C HN 0.452 nan 8.230 nan 0.000 0.615 186 K N 2.654 123.201 120.400 0.245 0.000 2.312 186 K HA 0.216 4.537 4.320 0.001 0.000 0.287 186 K C -0.750 175.981 176.600 0.217 0.000 1.062 186 K CA -0.218 56.187 56.287 0.197 0.000 0.934 186 K CB 0.367 32.938 32.500 0.120 0.000 1.027 186 K HN 0.581 nan 8.250 nan 0.000 0.478 187 F N 5.796 125.758 119.950 0.019 0.000 2.438 187 F HA 0.181 4.709 4.527 0.001 0.000 0.356 187 F C 0.316 176.011 175.800 -0.175 0.000 1.099 187 F CA -0.520 57.343 58.000 -0.228 0.000 1.185 187 F CB 0.396 39.289 39.000 -0.179 0.000 1.115 187 F HN 0.480 nan 8.300 nan 0.000 0.526 188 L N 6.359 127.080 121.223 -0.837 0.000 3.017 188 L HA 0.411 4.752 4.340 0.001 0.000 0.255 188 L C 0.699 177.126 176.870 -0.739 0.000 1.247 188 L CA 0.020 54.513 54.840 -0.579 0.000 1.038 188 L CB -0.633 41.272 42.059 -0.257 0.000 1.380 188 L HN 0.991 nan 8.230 nan 0.000 0.548 189 G N 0.671 108.384 108.800 -1.812 0.000 2.795 189 G HA2 -0.181 3.780 3.960 0.001 0.000 0.664 189 G HA3 -0.181 3.780 3.960 0.001 0.000 0.664 189 G C -0.637 173.801 174.900 -0.771 0.000 1.381 189 G CA -0.779 43.563 45.100 -1.265 0.000 0.853 189 G HN 0.261 nan 8.290 nan 0.000 0.545 190 E N 0.541 120.451 120.200 -0.483 0.000 2.231 190 E HA 0.558 4.909 4.350 0.001 0.000 0.277 190 E C -0.392 175.848 176.600 -0.601 0.000 0.999 190 E CA -0.620 55.598 56.400 -0.303 0.000 0.827 190 E CB 1.006 30.641 29.700 -0.108 0.000 1.101 190 E HN 0.500 nan 8.360 nan 0.000 0.393 191 H N 1.334 120.337 119.070 -0.112 0.000 2.771 191 H HA 0.201 4.758 4.556 0.002 0.000 0.361 191 H C -1.090 174.122 175.328 -0.194 0.000 1.108 191 H CA -0.749 55.212 56.048 -0.145 0.000 1.201 191 H CB 1.678 31.271 29.762 -0.281 0.000 1.681 191 H HN 0.450 nan 8.280 nan 0.000 0.534 192 D N 1.825 122.235 120.400 0.017 0.000 2.295 192 D HA 0.189 4.829 4.640 0.001 0.000 0.248 192 D C 0.344 176.637 176.300 -0.011 0.000 1.154 192 D CA 0.367 54.368 54.000 0.002 0.000 0.857 192 D CB 2.145 42.971 40.800 0.044 0.000 1.117 192 D HN 0.377 nan 8.370 nan 0.000 0.468 193 T N -0.285 114.229 114.554 -0.066 0.000 2.858 193 T HA 0.301 4.652 4.350 0.001 0.000 0.285 193 T C 1.620 176.350 174.700 0.051 0.000 1.052 193 T CA 0.239 62.325 62.100 -0.025 0.000 1.009 193 T CB 1.145 69.885 68.868 -0.214 0.000 1.241 193 T HN 0.566 nan 8.240 nan 0.000 0.542 194 T N 1.814 116.425 114.554 0.095 0.000 2.142 194 T HA -0.360 3.990 4.350 0.001 0.000 0.179 194 T C 0.998 175.731 174.700 0.054 0.000 1.682 194 T CA 2.752 64.898 62.100 0.077 0.000 0.955 194 T CB -1.230 67.679 68.868 0.068 0.000 0.784 194 T HN 0.901 nan 8.240 nan 0.000 0.441 195 N N 2.064 120.786 118.700 0.036 0.000 2.232 195 N HA 0.137 4.878 4.740 0.001 0.000 0.240 195 N C -0.027 175.496 175.510 0.021 0.000 1.307 195 N CA -0.446 52.623 53.050 0.031 0.000 0.859 195 N CB 0.679 39.186 38.487 0.032 0.000 1.260 195 N HN 1.008 nan 8.380 nan 0.000 0.501 196 R N -0.873 119.635 120.500 0.014 0.000 2.764 196 R HA 0.514 4.855 4.340 0.001 0.000 0.270 196 R C -1.394 174.919 176.300 0.020 0.000 1.014 196 R CA -0.958 55.152 56.100 0.018 0.000 0.904 196 R CB 1.554 31.850 30.300 -0.006 0.000 1.236 196 R HN -0.028 nan 8.270 nan 0.000 0.466 197 R N 1.939 122.486 120.500 0.078 0.000 2.310 197 R HA 0.373 4.714 4.340 0.001 0.000 0.324 197 R C -0.994 175.386 176.300 0.133 0.000 0.955 197 R CA -0.687 55.458 56.100 0.074 0.000 0.830 197 R CB 1.094 31.422 30.300 0.047 0.000 1.154 197 R HN 0.695 nan 8.270 nan 0.000 0.458 198 M N 2.707 122.337 119.600 0.049 0.000 2.724 198 M HA 0.665 5.146 4.480 0.001 0.000 0.310 198 M C -1.038 175.328 176.300 0.109 0.000 1.217 198 M CA -0.822 54.529 55.300 0.084 0.000 0.894 198 M CB 1.873 34.492 32.600 0.031 0.000 1.719 198 M HN 0.397 nan 8.290 nan 0.000 0.479 199 A N 1.859 124.783 122.820 0.173 0.000 2.271 199 A HA 0.765 5.085 4.320 0.001 0.000 0.317 199 A C -1.291 176.379 177.584 0.144 0.000 1.245 199 A CA -0.621 51.543 52.037 0.213 0.000 0.857 199 A CB 0.422 19.661 19.000 0.399 0.000 1.175 199 A HN 0.888 nan 8.150 nan 0.000 0.512 200 L N 3.509 124.685 121.223 -0.078 0.000 2.257 200 L HA 0.616 4.957 4.340 0.001 0.000 0.290 200 L C -1.311 175.376 176.870 -0.304 0.000 1.044 200 L CA -0.050 54.725 54.840 -0.109 0.000 0.810 200 L CB 0.040 42.049 42.059 -0.082 0.000 1.193 200 L HN 0.627 nan 8.230 nan 0.000 0.425 201 Y N 3.227 123.578 120.300 0.085 0.000 2.509 201 Y HA 0.802 5.352 4.550 0.001 0.000 0.341 201 Y C 0.090 176.039 175.900 0.082 0.000 1.038 201 Y CA -0.808 57.371 58.100 0.132 0.000 1.089 201 Y CB 2.130 40.711 38.460 0.202 0.000 1.241 201 Y HN 0.628 nan 8.280 nan 0.000 0.468 202 A N 2.819 125.788 122.820 0.248 0.000 2.375 202 A HA 0.561 4.881 4.320 0.001 0.000 0.295 202 A C -1.763 175.961 177.584 0.233 0.000 1.066 202 A CA -0.638 51.486 52.037 0.145 0.000 0.722 202 A CB 0.780 19.788 19.000 0.015 0.000 1.206 202 A HN 0.834 nan 8.150 nan 0.000 0.435 203 L N 3.431 124.828 121.223 0.290 0.000 2.270 203 L HA 0.343 4.684 4.340 0.001 0.000 0.286 203 L C -0.139 176.922 176.870 0.317 0.000 1.059 203 L CA -0.472 54.566 54.840 0.330 0.000 0.839 203 L CB 0.384 42.725 42.059 0.470 0.000 1.221 203 L HN 0.684 nan 8.230 nan 0.000 0.431 204 E N 3.421 123.734 120.200 0.188 0.000 2.398 204 E HA 0.175 4.526 4.350 0.001 0.000 0.263 204 E C 0.164 176.717 176.600 -0.077 0.000 1.046 204 E CA -0.099 56.355 56.400 0.091 0.000 0.908 204 E CB 1.022 30.748 29.700 0.044 0.000 0.963 204 E HN 0.707 nan 8.360 nan 0.000 0.431 205 A N 4.096 126.701 122.820 -0.358 0.000 2.466 205 A HA 0.214 4.535 4.320 0.001 0.000 0.238 205 A C -1.766 175.503 177.584 -0.524 0.000 1.074 205 A CA -0.986 50.435 52.037 -1.027 0.000 0.774 205 A CB -0.634 17.857 19.000 -0.848 0.000 1.015 205 A HN 0.407 nan 8.150 nan 0.000 0.498 206 P HA 0.209 nan 4.420 nan 0.000 0.264 206 P C 0.069 177.277 177.300 -0.153 0.000 1.183 206 P CA 0.765 63.733 63.100 -0.220 0.000 0.763 206 P CB 0.027 31.632 31.700 -0.159 0.000 0.807 207 T N 0.000 114.501 114.554 -0.089 0.000 3.816 207 T HA 0.000 4.351 4.350 0.001 0.000 0.228 207 T CA 0.000 62.064 62.100 -0.060 0.000 1.349 207 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 207 T HN 0.000 nan 8.240 nan 0.000 0.658