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 1gdd_1_A DATA FIRST_RESID 9 DATA SEQUENCE DKAAVERSKM IDRNLREDGE KAAREVKLLL LGAGESGKST IVKQMKIIHE DATA SEQUENCE AGYSEEECKQ YKAVVYSNTI QSIIAIIRAM GRLKIDFGDA ARADDARQLF DATA SEQUENCE VLAGAAEEGF MTAELAGVIK RLWKDSGVQA CFNRSREYQL NDSAAYYLND DATA SEQUENCE LDRIAQPNYI PTQQDVLRTR VKTTGIVETH FTFKDLHFKM FDVXXXXXXX DATA SEQUENCE XXXXXXXXXV TAIIFCVALS DYDLVXXXXX XMNRMHESMK LFDSICNNKW DATA SEQUENCE FTDTSIILFL NKKDLFEEKI KKSPLTICYP EYAGSNTYEE AAAYIQCQFE DATA SEQUENCE DLNKRKDTKE IYTHFTCATD TKNVQFVFDA VTDVIIKNNL KDCGLF 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.295 176.300 -0.009 0.000 2.045 9 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 9 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 10 K N 1.258 121.653 120.400 -0.007 0.000 2.057 10 K HA 0.002 4.322 4.320 -0.000 0.000 0.207 10 K C 1.683 178.272 176.600 -0.017 0.000 1.049 10 K CA 1.264 57.546 56.287 -0.009 0.000 0.931 10 K CB -0.268 32.230 32.500 -0.003 0.000 0.714 10 K HN 0.242 nan 8.250 nan 0.000 0.440 11 A N 1.622 124.427 122.820 -0.026 0.000 1.969 11 A HA 0.070 4.390 4.320 -0.000 0.000 0.218 11 A C 2.468 180.029 177.584 -0.039 0.000 1.169 11 A CA 1.415 53.428 52.037 -0.039 0.000 0.635 11 A CB -0.691 18.275 19.000 -0.055 0.000 0.810 11 A HN 0.491 nan 8.150 nan 0.000 0.445 12 A N -0.470 122.331 122.820 -0.033 0.000 1.845 12 A HA -0.041 4.279 4.320 -0.000 0.000 0.215 12 A C 2.224 179.794 177.584 -0.024 0.000 1.195 12 A CA 1.802 53.822 52.037 -0.030 0.000 0.616 12 A CB -1.118 17.869 19.000 -0.022 0.000 0.832 12 A HN 0.380 nan 8.150 nan 0.000 0.443 13 V N 0.330 120.233 119.914 -0.018 0.000 2.332 13 V HA -0.247 3.872 4.120 -0.000 0.000 0.248 13 V C 2.676 178.759 176.094 -0.018 0.000 1.055 13 V CA 2.330 64.621 62.300 -0.015 0.000 1.038 13 V CB -0.711 31.106 31.823 -0.010 0.000 0.651 13 V HN 0.527 nan 8.190 nan 0.000 0.450 14 E N -0.162 120.026 120.200 -0.021 0.000 2.058 14 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 14 E C 2.408 178.992 176.600 -0.028 0.000 0.997 14 E CA 1.271 57.657 56.400 -0.023 0.000 0.801 14 E CB -0.341 29.343 29.700 -0.027 0.000 0.746 14 E HN 0.502 nan 8.360 nan 0.000 0.450 15 R N 0.278 120.758 120.500 -0.033 0.000 2.075 15 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 15 R C 2.372 178.655 176.300 -0.029 0.000 1.126 15 R CA 1.142 57.220 56.100 -0.036 0.000 0.963 15 R CB -0.230 30.046 30.300 -0.041 0.000 0.858 15 R HN 0.028 nan 8.270 nan 0.000 0.435 16 S N 1.243 116.928 115.700 -0.024 0.000 2.493 16 S HA -0.121 4.349 4.470 -0.000 0.000 0.243 16 S C 1.359 175.948 174.600 -0.018 0.000 0.991 16 S CA 1.279 59.467 58.200 -0.020 0.000 0.957 16 S CB -0.077 63.114 63.200 -0.016 0.000 0.756 16 S HN 0.445 nan 8.310 nan 0.000 0.521 17 K N -0.004 120.385 120.400 -0.019 0.000 2.387 17 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 17 K C 0.159 176.746 176.600 -0.020 0.000 1.022 17 K CA -0.048 56.228 56.287 -0.018 0.000 1.128 17 K CB 0.057 32.547 32.500 -0.015 0.000 0.853 17 K HN 0.207 nan 8.250 nan 0.000 0.523 18 M N 1.877 121.462 119.600 -0.024 0.000 2.255 18 M HA 0.213 4.693 4.480 -0.000 0.000 0.336 18 M C 1.059 177.343 176.300 -0.027 0.000 1.135 18 M CA -0.299 54.984 55.300 -0.028 0.000 1.145 18 M CB 0.866 33.446 32.600 -0.033 0.000 1.473 18 M HN 0.278 nan 8.290 nan 0.000 0.462 19 I N -1.696 118.856 120.570 -0.029 0.000 4.442 19 I HA 0.179 4.349 4.170 -0.000 0.000 0.331 19 I C 0.950 177.046 176.117 -0.035 0.000 1.364 19 I CA -0.206 61.077 61.300 -0.028 0.000 1.207 19 I CB 0.081 38.066 38.000 -0.024 0.000 1.298 19 I HN 0.468 nan 8.210 nan 0.000 0.463 20 D N 2.378 122.753 120.400 -0.042 0.000 2.144 20 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 20 D C 1.859 178.124 176.300 -0.057 0.000 0.984 20 D CA 1.170 55.138 54.000 -0.053 0.000 0.834 20 D CB -0.434 40.327 40.800 -0.065 0.000 0.955 20 D HN 0.405 nan 8.370 nan 0.000 0.465 21 R N 0.145 120.613 120.500 -0.053 0.000 2.241 21 R HA 0.007 4.346 4.340 -0.000 0.000 0.224 21 R C 1.408 177.683 176.300 -0.042 0.000 1.101 21 R CA 0.789 56.858 56.100 -0.051 0.000 0.995 21 R CB -0.325 29.950 30.300 -0.043 0.000 0.870 21 R HN 0.246 nan 8.270 nan 0.000 0.463 22 N N 0.246 118.924 118.700 -0.036 0.000 2.512 22 N HA -0.071 4.669 4.740 -0.000 0.000 0.183 22 N C 1.165 176.656 175.510 -0.032 0.000 1.073 22 N CA 0.672 53.704 53.050 -0.030 0.000 0.911 22 N CB 0.162 38.634 38.487 -0.025 0.000 0.964 22 N HN 0.138 nan 8.380 nan 0.000 0.447 23 L N 0.469 121.668 121.223 -0.040 0.000 2.509 23 L HA 0.128 4.468 4.340 -0.000 0.000 0.222 23 L C 0.464 177.307 176.870 -0.045 0.000 1.123 23 L CA 0.607 55.422 54.840 -0.041 0.000 0.856 23 L CB -0.225 41.805 42.059 -0.048 0.000 0.985 23 L HN 0.009 nan 8.230 nan 0.000 0.456 24 R N 0.266 120.738 120.500 -0.047 0.000 2.346 24 R HA 0.103 4.443 4.340 -0.000 0.000 0.311 24 R C 1.002 177.281 176.300 -0.035 0.000 0.983 24 R CA -0.290 55.781 56.100 -0.048 0.000 0.880 24 R CB 1.589 31.854 30.300 -0.059 0.000 1.100 24 R HN 0.005 nan 8.270 nan 0.000 0.453 25 E N 2.378 122.561 120.200 -0.029 0.000 2.086 25 E HA -0.275 4.075 4.350 -0.000 0.000 0.205 25 E C -0.074 176.515 176.600 -0.019 0.000 1.027 25 E CA 1.660 58.047 56.400 -0.021 0.000 0.830 25 E CB 0.206 29.895 29.700 -0.018 0.000 0.751 25 E HN 0.473 nan 8.360 nan 0.000 0.456 26 D N -1.022 119.366 120.400 -0.020 0.000 2.795 26 D HA 0.144 4.784 4.640 -0.000 0.000 0.335 26 D C 0.338 176.625 176.300 -0.022 0.000 1.262 26 D CA 0.203 54.194 54.000 -0.016 0.000 0.885 26 D CB 0.869 41.662 40.800 -0.010 0.000 1.047 26 D HN 0.342 nan 8.370 nan 0.000 0.500 27 G N 0.517 109.301 108.800 -0.027 0.000 2.448 27 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 27 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 27 G C 1.314 176.197 174.900 -0.029 0.000 1.135 27 G CA 0.344 45.423 45.100 -0.036 0.000 0.784 27 G HN 0.204 nan 8.290 nan 0.000 0.543 28 E N 0.556 120.745 120.200 -0.019 0.000 2.478 28 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 28 E C 1.754 178.351 176.600 -0.005 0.000 1.046 28 E CA 0.533 56.926 56.400 -0.012 0.000 0.870 28 E CB 0.081 29.776 29.700 -0.007 0.000 0.818 28 E HN 0.468 nan 8.360 nan 0.000 0.527 29 K N 0.067 120.462 120.400 -0.008 0.000 2.358 29 K HA 0.252 4.572 4.320 -0.000 0.000 0.197 29 K C 0.696 177.286 176.600 -0.016 0.000 1.025 29 K CA -0.098 56.188 56.287 -0.001 0.000 1.104 29 K CB 0.964 33.465 32.500 0.003 0.000 0.855 29 K HN -0.066 nan 8.250 nan 0.000 0.531 30 A N 1.453 124.252 122.820 -0.035 0.000 2.366 30 A HA 0.541 4.861 4.320 -0.000 0.000 0.249 30 A C -0.093 177.422 177.584 -0.115 0.000 1.084 30 A CA -0.343 51.657 52.037 -0.062 0.000 0.794 30 A CB 0.314 19.271 19.000 -0.071 0.000 1.034 30 A HN 0.251 nan 8.150 nan 0.000 0.491 31 A N 1.057 123.761 122.820 -0.194 0.000 2.252 31 A HA 0.570 4.890 4.320 -0.000 0.000 0.309 31 A C 0.339 177.786 177.584 -0.228 0.000 1.285 31 A CA -0.565 51.165 52.037 -0.512 0.000 0.900 31 A CB 0.014 18.551 19.000 -0.772 0.000 1.157 31 A HN 0.871 nan 8.150 nan 0.000 0.536 32 R N 2.455 122.865 120.500 -0.150 0.000 2.298 32 R HA 0.389 4.729 4.340 -0.000 0.000 0.310 32 R C -0.600 175.697 176.300 -0.004 0.000 1.068 32 R CA 0.376 56.462 56.100 -0.024 0.000 0.957 32 R CB 0.337 30.623 30.300 -0.023 0.000 1.003 32 R HN 0.733 nan 8.270 nan 0.000 0.454 33 E N 2.793 123.030 120.200 0.063 0.000 2.183 33 E HA 0.358 4.708 4.350 -0.000 0.000 0.271 33 E C -1.206 175.319 176.600 -0.125 0.000 0.919 33 E CA -1.023 55.353 56.400 -0.039 0.000 0.781 33 E CB 2.233 31.878 29.700 -0.091 0.000 1.140 33 E HN 0.304 nan 8.360 nan 0.000 0.402 34 V N 3.809 123.546 119.914 -0.294 0.000 2.378 34 V HA 0.234 4.354 4.120 -0.000 0.000 0.288 34 V C -0.249 175.726 176.094 -0.199 0.000 1.016 34 V CA -0.777 61.308 62.300 -0.358 0.000 0.840 34 V CB 1.331 32.638 31.823 -0.859 0.000 0.994 34 V HN 0.517 nan 8.190 nan 0.000 0.431 35 K N 5.029 125.406 120.400 -0.038 0.000 2.253 35 K HA 0.581 4.901 4.320 -0.000 0.000 0.277 35 K C -1.308 175.395 176.600 0.170 0.000 1.053 35 K CA -0.620 55.741 56.287 0.124 0.000 0.892 35 K CB 1.122 33.711 32.500 0.149 0.000 1.102 35 K HN 0.512 nan 8.250 nan 0.000 0.469 36 L N 6.227 127.601 121.223 0.251 0.000 2.343 36 L HA 0.402 4.742 4.340 -0.000 0.000 0.278 36 L C -1.732 175.316 176.870 0.297 0.000 0.996 36 L CA -0.788 54.204 54.840 0.253 0.000 0.831 36 L CB 1.372 43.633 42.059 0.338 0.000 1.232 36 L HN 0.635 nan 8.230 nan 0.000 0.413 37 L N 5.166 126.513 121.223 0.207 0.000 2.276 37 L HA 0.543 4.883 4.340 -0.000 0.000 0.286 37 L C -1.040 175.884 176.870 0.089 0.000 1.061 37 L CA -0.113 54.833 54.840 0.175 0.000 0.807 37 L CB 1.306 43.401 42.059 0.060 0.000 1.177 37 L HN 0.718 nan 8.230 nan 0.000 0.429 38 L N 6.151 127.427 121.223 0.089 0.000 2.282 38 L HA 0.633 4.973 4.340 -0.000 0.000 0.288 38 L C -0.910 175.953 176.870 -0.012 0.000 1.033 38 L CA 0.173 55.017 54.840 0.006 0.000 0.807 38 L CB 1.040 43.104 42.059 0.008 0.000 1.209 38 L HN 0.604 nan 8.230 nan 0.000 0.423 39 L N 3.456 124.632 121.223 -0.079 0.000 2.322 39 L HA 1.015 5.355 4.340 -0.000 0.000 0.252 39 L C -0.110 176.491 176.870 -0.449 0.000 1.055 39 L CA -0.724 54.050 54.840 -0.111 0.000 0.849 39 L CB 2.274 44.391 42.059 0.097 0.000 1.446 39 L HN 0.692 nan 8.230 nan 0.000 0.416 40 G N -0.140 108.332 108.800 -0.545 0.000 2.326 40 G HA2 0.414 4.374 3.960 -0.000 0.000 0.413 40 G HA3 0.414 4.374 3.960 -0.000 0.000 0.413 40 G C -1.181 173.555 174.900 -0.274 0.000 1.444 40 G CA -0.312 44.271 45.100 -0.862 0.000 1.002 40 G HN 0.846 nan 8.290 nan 0.000 0.649 41 A N -0.326 122.411 122.820 -0.139 0.000 2.387 41 A HA 0.723 5.042 4.320 -0.000 0.000 0.251 41 A C 1.502 179.072 177.584 -0.022 0.000 1.113 41 A CA 1.040 53.077 52.037 -0.001 0.000 0.794 41 A CB -0.206 18.832 19.000 0.063 0.000 1.069 41 A HN 2.430 nan 8.150 nan 0.000 0.506 42 G N -1.621 107.187 108.800 0.013 0.000 2.554 42 G HA2 0.378 4.338 3.960 -0.000 0.000 0.238 42 G HA3 0.378 4.338 3.960 -0.000 0.000 0.238 42 G C 0.386 175.288 174.900 0.004 0.000 1.259 42 G CA 0.625 45.731 45.100 0.011 0.000 0.843 42 G HN 1.250 nan 8.290 nan 0.000 0.582 43 E N -0.896 119.305 120.200 0.002 0.000 2.660 43 E HA -0.296 4.054 4.350 -0.000 0.000 0.260 43 E C 1.444 178.037 176.600 -0.011 0.000 1.122 43 E CA 0.823 57.224 56.400 0.001 0.000 0.755 43 E CB -1.092 28.616 29.700 0.013 0.000 1.345 43 E HN 0.640 nan 8.360 nan 0.000 0.421 44 S N -1.827 113.853 115.700 -0.032 0.000 2.575 44 S HA 0.370 4.840 4.470 -0.000 0.000 0.215 44 S C 1.395 175.968 174.600 -0.045 0.000 0.966 44 S CA 0.569 58.740 58.200 -0.048 0.000 0.911 44 S CB 1.157 64.299 63.200 -0.097 0.000 0.780 44 S HN 0.921 nan 8.310 nan 0.000 0.514 45 G N 1.388 110.165 108.800 -0.037 0.000 2.192 45 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.193 45 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.193 45 G C 0.733 175.617 174.900 -0.027 0.000 0.999 45 G CA 0.105 45.188 45.100 -0.027 0.000 0.659 45 G HN 0.441 nan 8.290 nan 0.000 0.503 46 K N 0.803 121.177 120.400 -0.043 0.000 2.032 46 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 46 K C 2.551 179.133 176.600 -0.030 0.000 1.048 46 K CA 1.748 58.009 56.287 -0.044 0.000 0.927 46 K CB -0.255 32.213 32.500 -0.053 0.000 0.712 46 K HN 0.303 nan 8.250 nan 0.000 0.441 47 S N 0.529 116.216 115.700 -0.022 0.000 2.402 47 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 47 S C 1.942 176.521 174.600 -0.035 0.000 1.021 47 S CA 1.507 59.699 58.200 -0.015 0.000 0.974 47 S CB -0.245 62.956 63.200 0.001 0.000 0.800 47 S HN 0.349 nan 8.310 nan 0.000 0.484 48 T N 2.533 117.056 114.554 -0.051 0.000 2.904 48 T HA 0.081 4.431 4.350 -0.000 0.000 0.267 48 T C 1.657 176.304 174.700 -0.088 0.000 1.059 48 T CA 0.641 62.692 62.100 -0.082 0.000 1.137 48 T CB -0.169 68.647 68.868 -0.087 0.000 0.879 48 T HN 0.242 nan 8.240 nan 0.000 0.467 49 I N 1.185 121.717 120.570 -0.063 0.000 2.252 49 I HA -0.073 4.097 4.170 -0.000 0.000 0.245 49 I C 2.529 178.554 176.117 -0.153 0.000 1.102 49 I CA 0.854 62.107 61.300 -0.079 0.000 1.385 49 I CB -1.355 36.639 38.000 -0.010 0.000 1.064 49 I HN 0.118 nan 8.210 nan 0.000 0.414 50 V N 1.138 120.990 119.914 -0.104 0.000 2.295 50 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 50 V C 2.538 178.564 176.094 -0.113 0.000 1.049 50 V CA 1.717 63.955 62.300 -0.103 0.000 1.024 50 V CB -0.672 31.130 31.823 -0.035 0.000 0.648 50 V HN 0.391 nan 8.190 nan 0.000 0.447 51 K N -0.547 119.820 120.400 -0.055 0.000 2.057 51 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 51 K C 2.249 178.812 176.600 -0.062 0.000 1.049 51 K CA 1.206 57.519 56.287 0.042 0.000 0.931 51 K CB -0.207 32.300 32.500 0.012 0.000 0.714 51 K HN 0.426 nan 8.250 nan 0.000 0.440 52 Q N -0.161 119.531 119.800 -0.181 0.000 2.291 52 Q HA -0.065 4.275 4.340 -0.000 0.000 0.206 52 Q C 1.905 177.605 176.000 -0.500 0.000 0.976 52 Q CA 0.927 56.559 55.803 -0.286 0.000 0.875 52 Q CB 0.011 28.587 28.738 -0.271 0.000 0.927 52 Q HN 0.356 nan 8.270 nan 0.000 0.450 53 M N -0.090 119.158 119.600 -0.587 0.000 2.349 53 M HA -0.051 4.429 4.480 -0.000 0.000 0.266 53 M C 1.685 177.571 176.300 -0.690 0.000 1.076 53 M CA 1.141 55.871 55.300 -0.950 0.000 1.126 53 M CB -0.362 31.555 32.600 -1.138 0.000 1.392 53 M HN 0.013 nan 8.290 nan 0.000 0.440 54 K N 0.480 120.634 120.400 -0.411 0.000 2.021 54 K HA 0.091 4.411 4.320 -0.000 0.000 0.205 54 K C 1.961 178.392 176.600 -0.282 0.000 1.047 54 K CA 0.915 57.022 56.287 -0.301 0.000 0.943 54 K CB -0.059 32.254 32.500 -0.312 0.000 0.725 54 K HN 0.153 nan 8.250 nan 0.000 0.439 55 I N 0.760 121.188 120.570 -0.236 0.000 2.127 55 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 55 I C 2.105 178.064 176.117 -0.264 0.000 1.075 55 I CA 1.587 62.781 61.300 -0.178 0.000 1.334 55 I CB -0.267 37.663 38.000 -0.117 0.000 1.040 55 I HN 0.148 nan 8.210 nan 0.000 0.405 56 I N -0.535 119.769 120.570 -0.444 0.000 2.333 56 I HA -0.242 3.928 4.170 -0.000 0.000 0.246 56 I C 2.154 177.973 176.117 -0.496 0.000 1.106 56 I CA 1.450 62.418 61.300 -0.553 0.000 1.411 56 I CB -0.337 37.139 38.000 -0.873 0.000 1.082 56 I HN 0.239 nan 8.210 nan 0.000 0.420 57 H N -0.837 118.039 119.070 -0.324 0.000 2.553 57 H HA 0.192 4.748 4.556 -0.000 0.000 0.276 57 H C 1.224 176.495 175.328 -0.095 0.000 0.979 57 H CA 0.004 55.931 56.048 -0.201 0.000 1.268 57 H CB 0.591 30.209 29.762 -0.240 0.000 1.450 57 H HN 0.283 nan 8.280 nan 0.000 0.527 58 E N 0.241 120.412 120.200 -0.049 0.000 3.361 58 E HA 0.429 4.779 4.350 -0.000 0.000 0.379 58 E C 1.179 177.732 176.600 -0.079 0.000 0.442 58 E CA 0.195 56.564 56.400 -0.051 0.000 2.366 58 E CB 0.355 30.002 29.700 -0.089 0.000 2.164 58 E HN 0.207 nan 8.360 nan 0.000 0.446 59 A N -0.537 122.219 122.820 -0.106 0.000 2.127 59 A HA 0.453 4.773 4.320 -0.000 0.000 0.204 59 A C 1.249 178.755 177.584 -0.130 0.000 1.243 59 A CA 1.225 53.203 52.037 -0.097 0.000 0.887 59 A CB 0.257 19.210 19.000 -0.077 0.000 0.933 59 A HN 0.657 nan 8.150 nan 0.000 0.479 60 G N -0.943 107.728 108.800 -0.215 0.000 3.675 60 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.275 60 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.275 60 G C -0.132 174.402 174.900 -0.610 0.000 1.648 60 G CA 0.283 45.175 45.100 -0.347 0.000 1.093 60 G HN 0.652 nan 8.290 nan 0.000 0.617 61 Y N 2.233 122.471 120.300 -0.104 0.000 2.326 61 Y HA 0.620 5.170 4.550 -0.000 0.000 0.329 61 Y C 0.746 176.604 175.900 -0.070 0.000 0.973 61 Y CA -0.117 57.929 58.100 -0.090 0.000 1.162 61 Y CB 2.078 40.454 38.460 -0.140 0.000 1.147 61 Y HN 0.752 nan 8.280 nan 0.000 0.456 62 S N 1.031 116.758 115.700 0.045 0.000 2.610 62 S HA 0.132 4.602 4.470 -0.000 0.000 0.273 62 S C 1.169 175.792 174.600 0.038 0.000 1.274 62 S CA -0.558 57.655 58.200 0.022 0.000 1.023 62 S CB 1.531 64.728 63.200 -0.004 0.000 0.962 62 S HN 0.896 nan 8.310 nan 0.000 0.523 63 E N 0.783 120.990 120.200 0.012 0.000 2.171 63 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 63 E C 1.740 178.341 176.600 0.001 0.000 0.997 63 E CA 1.663 58.061 56.400 -0.003 0.000 0.810 63 E CB -0.153 29.537 29.700 -0.017 0.000 0.738 63 E HN 0.896 nan 8.360 nan 0.000 0.467 64 E N 0.159 120.365 120.200 0.009 0.000 2.072 64 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 64 E C 1.834 178.458 176.600 0.039 0.000 0.985 64 E CA 1.211 57.617 56.400 0.010 0.000 0.801 64 E CB 0.077 29.780 29.700 0.005 0.000 0.750 64 E HN 0.379 nan 8.360 nan 0.000 0.452 65 E N -0.144 120.099 120.200 0.071 0.000 2.047 65 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 65 E C 2.312 179.052 176.600 0.233 0.000 0.987 65 E CA 1.325 57.820 56.400 0.158 0.000 0.799 65 E CB -0.140 29.662 29.700 0.170 0.000 0.752 65 E HN 0.378 nan 8.360 nan 0.000 0.449 66 C N 1.248 120.636 119.300 0.146 0.000 2.422 66 C HA -0.079 4.381 4.460 -0.000 0.000 0.279 66 C C 2.349 177.367 174.990 0.047 0.000 1.305 66 C CA 0.448 59.511 59.018 0.074 0.000 1.757 66 C CB -0.657 27.064 27.740 -0.032 0.000 1.962 66 C HN 0.359 nan 8.230 nan 0.000 0.499 67 K N 0.413 120.814 120.400 0.003 0.000 2.211 67 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 67 K C 2.042 178.623 176.600 -0.032 0.000 1.047 67 K CA 1.042 57.297 56.287 -0.055 0.000 0.935 67 K CB -0.116 32.357 32.500 -0.045 0.000 0.728 67 K HN 0.525 nan 8.250 nan 0.000 0.452 68 Q N -0.672 119.146 119.800 0.029 0.000 2.436 68 Q HA -0.094 4.246 4.340 -0.000 0.000 0.209 68 Q C 0.769 176.679 176.000 -0.150 0.000 0.965 68 Q CA 1.134 56.909 55.803 -0.046 0.000 0.910 68 Q CB 0.049 28.759 28.738 -0.047 0.000 0.980 68 Q HN 0.466 nan 8.270 nan 0.000 0.491 69 Y N 0.002 120.241 120.300 -0.102 0.000 2.468 69 Y HA 0.159 4.709 4.550 -0.000 0.000 0.268 69 Y C 1.929 177.718 175.900 -0.185 0.000 1.177 69 Y CA -0.218 57.809 58.100 -0.122 0.000 1.265 69 Y CB 0.354 38.740 38.460 -0.123 0.000 1.103 69 Y HN -0.029 nan 8.280 nan 0.000 0.522 70 K N 0.612 120.930 120.400 -0.137 0.000 1.991 70 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 70 K C 2.218 178.473 176.600 -0.574 0.000 1.049 70 K CA 1.445 57.527 56.287 -0.342 0.000 0.932 70 K CB -0.206 32.120 32.500 -0.291 0.000 0.717 70 K HN 0.291 nan 8.250 nan 0.000 0.441 71 A N 0.359 123.016 122.820 -0.273 0.000 2.172 71 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 71 A C 2.025 179.562 177.584 -0.078 0.000 1.154 71 A CA 1.019 53.015 52.037 -0.069 0.000 0.701 71 A CB -0.200 18.831 19.000 0.052 0.000 0.789 71 A HN 0.148 nan 8.150 nan 0.000 0.465 72 V N -1.059 118.775 119.914 -0.132 0.000 2.446 72 V HA -0.140 3.980 4.120 -0.000 0.000 0.244 72 V C 2.495 178.500 176.094 -0.149 0.000 1.039 72 V CA 1.566 63.814 62.300 -0.086 0.000 1.045 72 V CB -0.470 31.335 31.823 -0.031 0.000 0.681 72 V HN 0.345 nan 8.190 nan 0.000 0.459 73 V N -0.608 119.160 119.914 -0.244 0.000 2.261 73 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 73 V C 2.352 178.210 176.094 -0.394 0.000 1.047 73 V CA 2.113 64.134 62.300 -0.465 0.000 1.015 73 V CB -0.753 30.872 31.823 -0.330 0.000 0.642 73 V HN 0.482 nan 8.190 nan 0.000 0.446 74 Y N 0.348 120.517 120.300 -0.218 0.000 2.128 74 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 74 Y C 2.996 178.761 175.900 -0.224 0.000 1.154 74 Y CA 1.375 59.336 58.100 -0.233 0.000 1.149 74 Y CB -1.449 36.919 38.460 -0.154 0.000 0.976 74 Y HN 0.252 nan 8.280 nan 0.000 0.505 75 S N 0.007 115.720 115.700 0.022 0.000 2.359 75 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 75 S C 1.886 176.450 174.600 -0.059 0.000 1.035 75 S CA 1.819 60.013 58.200 -0.009 0.000 1.018 75 S CB -0.563 62.641 63.200 0.006 0.000 0.876 75 S HN 0.634 nan 8.310 nan 0.000 0.448 76 N N -0.436 118.194 118.700 -0.116 0.000 2.166 76 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 76 N C 1.663 177.110 175.510 -0.105 0.000 1.019 76 N CA 1.700 54.692 53.050 -0.096 0.000 0.856 76 N CB -0.229 38.183 38.487 -0.126 0.000 0.993 76 N HN 0.424 nan 8.380 nan 0.000 0.426 77 T N 1.504 115.927 114.554 -0.218 0.000 2.737 77 T HA -0.042 4.307 4.350 -0.000 0.000 0.265 77 T C 2.010 176.613 174.700 -0.162 0.000 1.038 77 T CA 0.761 62.748 62.100 -0.188 0.000 1.144 77 T CB -0.187 68.538 68.868 -0.237 0.000 0.866 77 T HN 0.182 nan 8.240 nan 0.000 0.434 78 I N 1.248 121.721 120.570 -0.162 0.000 2.179 78 I HA -0.238 3.931 4.170 -0.000 0.000 0.242 78 I C 2.924 178.981 176.117 -0.100 0.000 1.088 78 I CA 1.494 62.696 61.300 -0.164 0.000 1.357 78 I CB -0.525 37.371 38.000 -0.173 0.000 1.051 78 I HN 0.326 nan 8.210 nan 0.000 0.409 79 Q N 1.007 120.776 119.800 -0.050 0.000 2.096 79 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 79 Q C 2.253 178.266 176.000 0.021 0.000 0.982 79 Q CA 2.339 58.142 55.803 0.000 0.000 0.850 79 Q CB 0.013 28.765 28.738 0.023 0.000 0.901 79 Q HN 0.419 nan 8.270 nan 0.000 0.422 80 S N 0.729 116.434 115.700 0.008 0.000 2.353 80 S HA -0.165 4.305 4.470 -0.000 0.000 0.222 80 S C 1.839 176.456 174.600 0.028 0.000 1.035 80 S CA 1.311 59.533 58.200 0.036 0.000 1.025 80 S CB -0.373 62.828 63.200 0.002 0.000 0.902 80 S HN 0.446 nan 8.310 nan 0.000 0.440 81 I N 1.947 122.484 120.570 -0.055 0.000 2.252 81 I HA -0.082 4.088 4.170 -0.000 0.000 0.245 81 I C 1.871 177.985 176.117 -0.004 0.000 1.102 81 I CA 1.102 62.380 61.300 -0.036 0.000 1.385 81 I CB -0.359 37.577 38.000 -0.106 0.000 1.064 81 I HN 0.251 nan 8.210 nan 0.000 0.414 82 I N 0.425 120.960 120.570 -0.059 0.000 2.264 82 I HA -0.323 3.847 4.170 -0.000 0.000 0.248 82 I C 2.521 178.697 176.117 0.099 0.000 1.111 82 I CA 1.300 62.571 61.300 -0.050 0.000 1.382 82 I CB -0.642 37.312 38.000 -0.076 0.000 1.060 82 I HN 0.304 nan 8.210 nan 0.000 0.418 83 A N 0.970 123.859 122.820 0.115 0.000 1.930 83 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 83 A C 2.208 179.859 177.584 0.112 0.000 1.175 83 A CA 1.392 53.522 52.037 0.155 0.000 0.627 83 A CB -0.666 18.466 19.000 0.219 0.000 0.815 83 A HN 0.384 nan 8.150 nan 0.000 0.443 84 I N -0.142 120.532 120.570 0.174 0.000 2.315 84 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 84 I C 2.098 178.243 176.117 0.048 0.000 1.117 84 I CA 0.659 62.043 61.300 0.140 0.000 1.404 84 I CB -0.209 38.002 38.000 0.352 0.000 1.071 84 I HN 0.219 nan 8.210 nan 0.000 0.419 85 I N 0.638 121.289 120.570 0.134 0.000 2.202 85 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 85 I C 2.659 178.875 176.117 0.164 0.000 1.091 85 I CA 1.459 62.882 61.300 0.205 0.000 1.368 85 I CB -1.176 36.984 38.000 0.267 0.000 1.058 85 I HN 0.267 nan 8.210 nan 0.000 0.410 86 R N 1.087 121.697 120.500 0.182 0.000 2.120 86 R HA -0.141 4.199 4.340 -0.000 0.000 0.234 86 R C 2.279 178.553 176.300 -0.043 0.000 1.123 86 R CA 1.496 57.665 56.100 0.114 0.000 0.975 86 R CB -0.060 30.330 30.300 0.149 0.000 0.866 86 R HN 0.333 nan 8.270 nan 0.000 0.446 87 A N 0.719 123.429 122.820 -0.183 0.000 1.898 87 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 87 A C 2.156 179.585 177.584 -0.258 0.000 1.181 87 A CA 1.379 53.184 52.037 -0.385 0.000 0.620 87 A CB -0.391 17.946 19.000 -1.106 0.000 0.819 87 A HN 0.346 nan 8.150 nan 0.000 0.442 88 M N -0.389 119.092 119.600 -0.198 0.000 2.195 88 M HA -0.154 4.326 4.480 -0.000 0.000 0.260 88 M C 2.228 178.440 176.300 -0.147 0.000 1.066 88 M CA 1.380 56.577 55.300 -0.173 0.000 1.089 88 M CB -0.599 31.868 32.600 -0.220 0.000 1.377 88 M HN 0.542 nan 8.290 nan 0.000 0.411 89 G N 0.442 109.177 108.800 -0.108 0.000 2.453 89 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.215 89 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.215 89 G C 1.558 176.415 174.900 -0.072 0.000 1.201 89 G CA 0.629 45.681 45.100 -0.080 0.000 0.784 89 G HN 0.394 nan 8.290 nan 0.000 0.545 90 R N -0.109 120.349 120.500 -0.070 0.000 2.096 90 R HA 0.087 4.427 4.340 -0.000 0.000 0.235 90 R C 2.464 178.736 176.300 -0.047 0.000 1.127 90 R CA 0.868 56.938 56.100 -0.050 0.000 0.968 90 R CB -0.392 29.884 30.300 -0.040 0.000 0.861 90 R HN 0.323 nan 8.270 nan 0.000 0.440 91 L N 0.407 121.590 121.223 -0.067 0.000 2.509 91 L HA 0.075 4.415 4.340 -0.000 0.000 0.222 91 L C 0.080 176.920 176.870 -0.051 0.000 1.123 91 L CA 0.096 54.908 54.840 -0.046 0.000 0.856 91 L CB 0.098 42.131 42.059 -0.043 0.000 0.985 91 L HN 0.083 nan 8.230 nan 0.000 0.456 92 K N 1.232 121.589 120.400 -0.071 0.000 3.181 92 K HA -0.122 4.198 4.320 -0.000 0.000 0.269 92 K C -0.529 176.016 176.600 -0.092 0.000 1.097 92 K CA 0.587 56.829 56.287 -0.075 0.000 0.783 92 K CB -1.937 30.534 32.500 -0.048 0.000 1.267 92 K HN 0.252 nan 8.250 nan 0.000 0.484 93 I N 0.308 120.801 120.570 -0.130 0.000 2.353 93 I HA 0.285 4.454 4.170 -0.000 0.000 0.293 93 I C 0.856 176.824 176.117 -0.248 0.000 0.992 93 I CA -0.485 60.729 61.300 -0.143 0.000 1.268 93 I CB 1.020 38.951 38.000 -0.116 0.000 1.387 93 I HN -0.085 nan 8.210 nan 0.000 0.478 94 D N 4.336 124.619 120.400 -0.196 0.000 2.411 94 D HA 0.367 5.007 4.640 -0.000 0.000 0.251 94 D C -0.481 175.639 176.300 -0.301 0.000 1.201 94 D CA 0.062 53.921 54.000 -0.235 0.000 0.996 94 D CB 0.712 41.462 40.800 -0.084 0.000 1.101 94 D HN 0.149 nan 8.370 nan 0.000 0.504 95 F N 0.086 120.044 119.950 0.014 0.000 2.394 95 F HA 0.297 4.824 4.527 -0.000 0.000 0.340 95 F C 1.750 177.553 175.800 0.006 0.000 1.105 95 F CA -0.651 57.357 58.000 0.014 0.000 1.124 95 F CB 1.240 40.251 39.000 0.019 0.000 1.145 95 F HN 0.368 nan 8.300 nan 0.000 0.505 96 G N 1.523 110.444 108.800 0.201 0.000 2.475 96 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.220 96 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.220 96 G C 0.001 174.956 174.900 0.092 0.000 1.125 96 G CA 0.770 45.931 45.100 0.102 0.000 0.755 96 G HN 0.588 nan 8.290 nan 0.000 0.565 97 D N -1.166 119.306 120.400 0.121 0.000 2.936 97 D HA 0.428 5.068 4.640 -0.000 0.000 0.238 97 D C 0.419 176.781 176.300 0.105 0.000 1.248 97 D CA -0.205 53.840 54.000 0.076 0.000 0.903 97 D CB 1.904 42.723 40.800 0.031 0.000 1.544 97 D HN 0.034 nan 8.370 nan 0.000 0.543 98 A N 1.330 124.208 122.820 0.095 0.000 2.239 98 A HA 0.169 4.489 4.320 -0.000 0.000 0.209 98 A C 1.785 179.387 177.584 0.030 0.000 1.171 98 A CA 1.058 53.162 52.037 0.111 0.000 0.768 98 A CB -0.113 18.951 19.000 0.107 0.000 0.790 98 A HN 0.592 nan 8.150 nan 0.000 0.478 99 A N -0.072 122.742 122.820 -0.011 0.000 2.014 99 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 99 A C 2.074 179.585 177.584 -0.122 0.000 1.163 99 A CA 0.772 52.782 52.037 -0.045 0.000 0.652 99 A CB -0.298 18.679 19.000 -0.037 0.000 0.808 99 A HN 0.355 nan 8.150 nan 0.000 0.449 100 R N 0.037 120.414 120.500 -0.205 0.000 2.152 100 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 100 R C 2.183 178.058 176.300 -0.708 0.000 1.117 100 R CA 1.190 57.014 56.100 -0.460 0.000 0.981 100 R CB -1.277 28.681 30.300 -0.570 0.000 0.870 100 R HN 0.520 nan 8.270 nan 0.000 0.451 101 A N 1.085 123.605 122.820 -0.500 0.000 2.076 101 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 101 A C 1.348 178.872 177.584 -0.100 0.000 1.160 101 A CA 1.905 53.813 52.037 -0.214 0.000 0.653 101 A CB -0.356 18.727 19.000 0.137 0.000 0.801 101 A HN 0.305 nan 8.150 nan 0.000 0.455 102 D N -0.581 119.753 120.400 -0.111 0.000 2.213 102 D HA -0.042 4.598 4.640 -0.000 0.000 0.205 102 D C 1.164 177.429 176.300 -0.060 0.000 0.961 102 D CA 0.817 54.787 54.000 -0.051 0.000 0.853 102 D CB -0.039 40.736 40.800 -0.040 0.000 0.967 102 D HN 0.285 nan 8.370 nan 0.000 0.496 103 D N 0.447 120.771 120.400 -0.126 0.000 2.178 103 D HA -0.043 4.597 4.640 -0.000 0.000 0.202 103 D C 2.080 178.325 176.300 -0.091 0.000 0.974 103 D CA 0.676 54.608 54.000 -0.113 0.000 0.841 103 D CB -0.153 40.554 40.800 -0.156 0.000 0.953 103 D HN 0.151 nan 8.370 nan 0.000 0.478 104 A N 1.023 123.780 122.820 -0.105 0.000 1.902 104 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 104 A C 2.197 179.929 177.584 0.245 0.000 1.181 104 A CA 1.585 53.658 52.037 0.060 0.000 0.623 104 A CB -0.469 18.622 19.000 0.152 0.000 0.818 104 A HN 0.140 nan 8.150 nan 0.000 0.443 105 R N -1.079 119.533 120.500 0.186 0.000 2.066 105 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 105 R C 2.314 178.725 176.300 0.184 0.000 1.131 105 R CA 1.497 57.734 56.100 0.229 0.000 0.955 105 R CB -0.289 30.080 30.300 0.114 0.000 0.851 105 R HN 0.484 nan 8.270 nan 0.000 0.432 106 Q N 0.589 120.436 119.800 0.077 0.000 2.170 106 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 106 Q C 2.135 178.144 176.000 0.014 0.000 0.976 106 Q CA 1.203 57.030 55.803 0.040 0.000 0.858 106 Q CB -0.171 28.570 28.738 0.004 0.000 0.907 106 Q HN 0.320 nan 8.270 nan 0.000 0.433 107 L N -0.336 120.854 121.223 -0.056 0.000 2.046 107 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 107 L C 1.851 178.595 176.870 -0.210 0.000 1.077 107 L CA 1.753 56.474 54.840 -0.198 0.000 0.747 107 L CB -0.695 41.141 42.059 -0.371 0.000 0.896 107 L HN 0.018 nan 8.230 nan 0.000 0.432 108 F N -1.445 118.526 119.950 0.034 0.000 2.325 108 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 108 F C 2.254 178.079 175.800 0.041 0.000 1.090 108 F CA 1.069 59.093 58.000 0.040 0.000 1.392 108 F CB -0.758 38.263 39.000 0.035 0.000 1.053 108 F HN -0.090 nan 8.300 nan 0.000 0.521 109 V N 0.135 120.159 119.914 0.184 0.000 2.255 109 V HA -0.247 3.873 4.120 -0.000 0.000 0.243 109 V C 2.343 178.492 176.094 0.090 0.000 1.038 109 V CA 1.586 63.956 62.300 0.116 0.000 1.008 109 V CB -0.638 31.234 31.823 0.081 0.000 0.645 109 V HN 0.239 nan 8.190 nan 0.000 0.449 110 L N 0.222 121.503 121.223 0.096 0.000 2.017 110 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 110 L C 2.742 179.754 176.870 0.236 0.000 1.073 110 L CA 1.749 56.684 54.840 0.158 0.000 0.745 110 L CB -0.931 41.261 42.059 0.222 0.000 0.894 110 L HN 0.361 nan 8.230 nan 0.000 0.432 111 A N 0.435 123.375 122.820 0.201 0.000 1.933 111 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 111 A C 2.373 180.045 177.584 0.147 0.000 1.175 111 A CA 1.627 53.788 52.037 0.206 0.000 0.628 111 A CB -1.221 17.813 19.000 0.057 0.000 0.814 111 A HN 0.453 nan 8.150 nan 0.000 0.444 112 G N -0.946 107.932 108.800 0.130 0.000 2.509 112 G HA2 0.151 4.111 3.960 -0.000 0.000 0.218 112 G HA3 0.151 4.111 3.960 -0.000 0.000 0.218 112 G C 1.141 176.071 174.900 0.050 0.000 1.124 112 G CA 0.935 46.100 45.100 0.108 0.000 0.776 112 G HN 0.865 nan 8.290 nan 0.000 0.547 113 A N -0.479 122.350 122.820 0.016 0.000 2.462 113 A HA 0.790 5.110 4.320 -0.000 0.000 0.261 113 A C 0.754 178.278 177.584 -0.099 0.000 1.323 113 A CA 0.652 52.664 52.037 -0.042 0.000 0.913 113 A CB -0.159 18.802 19.000 -0.064 0.000 1.028 113 A HN 0.788 nan 8.150 nan 0.000 0.511 114 A N -1.075 121.709 122.820 -0.060 0.000 2.515 114 A HA 0.666 4.986 4.320 -0.000 0.000 0.298 114 A C 0.241 177.825 177.584 -0.001 0.000 1.059 114 A CA -0.311 51.674 52.037 -0.088 0.000 0.698 114 A CB 0.929 19.793 19.000 -0.227 0.000 1.289 114 A HN 0.194 nan 8.150 nan 0.000 0.404 115 E N 0.362 120.557 120.200 -0.007 0.000 2.060 115 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 115 E C 0.611 177.238 176.600 0.045 0.000 0.974 115 E CA 0.856 57.267 56.400 0.019 0.000 0.808 115 E CB 0.273 29.977 29.700 0.006 0.000 0.768 115 E HN 0.704 nan 8.360 nan 0.000 0.453 116 E N -0.427 119.807 120.200 0.056 0.000 2.263 116 E HA 0.369 4.719 4.350 -0.000 0.000 0.264 116 E C -0.462 176.250 176.600 0.186 0.000 0.923 116 E CA -0.751 55.704 56.400 0.092 0.000 0.802 116 E CB 1.360 31.099 29.700 0.066 0.000 1.228 116 E HN 0.144 nan 8.360 nan 0.000 0.417 117 G N 1.733 110.649 108.800 0.193 0.000 2.484 117 G HA2 0.303 4.263 3.960 -0.000 0.000 0.235 117 G HA3 0.303 4.263 3.960 -0.000 0.000 0.235 117 G C -0.629 174.509 174.900 0.396 0.000 1.282 117 G CA 0.327 45.584 45.100 0.261 0.000 0.857 117 G HN 0.392 nan 8.290 nan 0.000 0.571 118 F N -0.117 119.834 119.950 0.001 0.000 2.741 118 F HA 0.816 5.343 4.527 -0.000 0.000 0.313 118 F C -1.159 174.259 175.800 -0.637 0.000 1.153 118 F CA -2.204 55.657 58.000 -0.230 0.000 0.931 118 F CB 1.958 40.873 39.000 -0.142 0.000 1.335 118 F HN 0.603 nan 8.300 nan 0.000 0.460 119 M N 2.387 121.445 119.600 -0.903 0.000 2.371 119 M HA 0.676 5.156 4.480 -0.000 0.000 0.287 119 M C -1.355 174.747 176.300 -0.329 0.000 1.149 119 M CA -0.358 54.403 55.300 -0.898 0.000 0.929 119 M CB 2.032 33.907 32.600 -1.207 0.000 1.683 119 M HN 1.093 nan 8.290 nan 0.000 0.470 120 T N 1.238 115.669 114.554 -0.205 0.000 2.896 120 T HA 0.837 5.187 4.350 -0.000 0.000 0.297 120 T C 0.631 175.282 174.700 -0.082 0.000 1.108 120 T CA -0.333 61.740 62.100 -0.045 0.000 1.004 120 T CB 1.484 70.405 68.868 0.088 0.000 1.159 120 T HN 0.808 nan 8.240 nan 0.000 0.499 121 A N 0.481 123.272 122.820 -0.048 0.000 1.940 121 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 121 A C 2.139 179.694 177.584 -0.048 0.000 1.176 121 A CA 2.034 54.042 52.037 -0.049 0.000 0.631 121 A CB -1.006 17.977 19.000 -0.029 0.000 0.814 121 A HN 1.020 nan 8.150 nan 0.000 0.446 122 E N -0.612 119.571 120.200 -0.028 0.000 2.028 122 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 122 E C 1.932 178.506 176.600 -0.043 0.000 0.988 122 E CA 1.374 57.761 56.400 -0.023 0.000 0.799 122 E CB -0.228 29.473 29.700 0.003 0.000 0.755 122 E HN 0.425 nan 8.360 nan 0.000 0.447 123 L N 1.043 122.235 121.223 -0.053 0.000 2.046 123 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 123 L C 2.297 179.067 176.870 -0.167 0.000 1.077 123 L CA 2.165 56.929 54.840 -0.126 0.000 0.747 123 L CB -0.767 41.140 42.059 -0.253 0.000 0.896 123 L HN 0.211 nan 8.230 nan 0.000 0.432 124 A N -0.632 122.090 122.820 -0.164 0.000 1.940 124 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 124 A C 2.326 179.848 177.584 -0.104 0.000 1.176 124 A CA 1.685 53.631 52.037 -0.152 0.000 0.631 124 A CB -1.521 17.398 19.000 -0.135 0.000 0.814 124 A HN 0.534 nan 8.150 nan 0.000 0.446 125 G N -0.860 107.892 108.800 -0.080 0.000 2.394 125 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.214 125 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.214 125 G C 1.528 176.392 174.900 -0.060 0.000 1.176 125 G CA 1.027 46.091 45.100 -0.059 0.000 0.786 125 G HN 0.287 nan 8.290 nan 0.000 0.533 126 V N 1.246 121.118 119.914 -0.070 0.000 2.287 126 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 126 V C 2.827 178.875 176.094 -0.078 0.000 1.053 126 V CA 1.790 64.044 62.300 -0.076 0.000 1.027 126 V CB -0.341 31.432 31.823 -0.082 0.000 0.646 126 V HN 0.412 nan 8.190 nan 0.000 0.447 127 I N -0.543 119.971 120.570 -0.093 0.000 2.252 127 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 127 I C 2.545 178.658 176.117 -0.008 0.000 1.102 127 I CA 1.769 63.019 61.300 -0.082 0.000 1.385 127 I CB -0.460 37.450 38.000 -0.149 0.000 1.064 127 I HN 0.282 nan 8.210 nan 0.000 0.414 128 K N 1.228 121.620 120.400 -0.014 0.000 2.026 128 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 128 K C 2.374 179.012 176.600 0.062 0.000 1.048 128 K CA 1.413 57.727 56.287 0.045 0.000 0.929 128 K CB -0.027 32.475 32.500 0.003 0.000 0.713 128 K HN 0.170 nan 8.250 nan 0.000 0.439 129 R N 0.417 120.921 120.500 0.007 0.000 2.083 129 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 129 R C 2.479 178.775 176.300 -0.006 0.000 1.137 129 R CA 1.601 57.692 56.100 -0.015 0.000 0.951 129 R CB -0.466 29.806 30.300 -0.046 0.000 0.851 129 R HN 0.248 nan 8.270 nan 0.000 0.434 130 L N -0.607 120.618 121.223 0.003 0.000 1.976 130 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 130 L C 2.513 179.478 176.870 0.157 0.000 1.071 130 L CA 1.410 56.273 54.840 0.038 0.000 0.746 130 L CB -0.628 41.449 42.059 0.030 0.000 0.890 130 L HN 0.438 nan 8.230 nan 0.000 0.432 131 W N 1.600 122.872 121.300 -0.047 0.000 2.321 131 W HA -0.312 4.348 4.660 -0.000 0.000 0.306 131 W C 2.479 178.969 176.519 -0.049 0.000 1.217 131 W CA 1.760 59.069 57.345 -0.061 0.000 1.257 131 W CB 0.028 29.427 29.460 -0.101 0.000 1.145 131 W HN 0.155 nan 8.180 nan 0.000 0.509 132 K N 0.874 121.244 120.400 -0.051 0.000 2.365 132 K HA -0.163 4.157 4.320 -0.000 0.000 0.199 132 K C 0.109 176.635 176.600 -0.125 0.000 1.045 132 K CA 0.833 57.023 56.287 -0.160 0.000 0.962 132 K CB -0.434 32.024 32.500 -0.071 0.000 0.759 132 K HN -0.027 nan 8.250 nan 0.000 0.469 133 D N -0.191 120.182 120.400 -0.045 0.000 2.443 133 D HA -0.059 4.581 4.640 -0.000 0.000 0.239 133 D C 1.081 177.371 176.300 -0.017 0.000 1.136 133 D CA 0.261 54.266 54.000 0.009 0.000 0.879 133 D CB 1.244 42.111 40.800 0.113 0.000 1.195 133 D HN 0.169 nan 8.370 nan 0.000 0.443 134 S N 2.026 117.725 115.700 -0.003 0.000 2.368 134 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 134 S C 2.122 176.730 174.600 0.014 0.000 1.029 134 S CA 0.764 58.955 58.200 -0.016 0.000 0.988 134 S CB -0.672 62.524 63.200 -0.007 0.000 0.838 134 S HN 0.596 nan 8.310 nan 0.000 0.462 135 G N 1.098 109.931 108.800 0.054 0.000 2.408 135 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.217 135 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.217 135 G C 1.422 176.353 174.900 0.051 0.000 1.150 135 G CA 0.868 45.987 45.100 0.032 0.000 0.776 135 G HN 0.471 nan 8.290 nan 0.000 0.542 136 V N 0.277 120.270 119.914 0.133 0.000 2.379 136 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 136 V C 2.950 179.126 176.094 0.136 0.000 1.044 136 V CA 1.592 63.999 62.300 0.179 0.000 1.036 136 V CB -0.261 31.717 31.823 0.259 0.000 0.664 136 V HN 0.255 nan 8.190 nan 0.000 0.453 137 Q N -0.096 119.709 119.800 0.008 0.000 2.181 137 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 137 Q C 2.384 178.446 176.000 0.104 0.000 0.980 137 Q CA 1.889 57.667 55.803 -0.042 0.000 0.862 137 Q CB -0.635 27.998 28.738 -0.175 0.000 0.905 137 Q HN 0.663 nan 8.270 nan 0.000 0.429 138 A N -0.079 122.782 122.820 0.069 0.000 1.898 138 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 138 A C 2.500 180.146 177.584 0.104 0.000 1.181 138 A CA 1.396 53.471 52.037 0.063 0.000 0.620 138 A CB -1.140 17.876 19.000 0.026 0.000 0.819 138 A HN 0.499 nan 8.150 nan 0.000 0.442 139 C N -1.438 117.938 119.300 0.126 0.000 2.429 139 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 139 C C 2.423 177.620 174.990 0.344 0.000 1.262 139 C CA 1.128 60.248 59.018 0.170 0.000 1.733 139 C CB -1.596 26.202 27.740 0.098 0.000 2.010 139 C HN 0.649 nan 8.230 nan 0.000 0.483 140 F N 2.841 122.927 119.950 0.228 0.000 2.091 140 F HA -0.128 4.399 4.527 -0.000 0.000 0.299 140 F C 2.070 177.983 175.800 0.188 0.000 1.103 140 F CA 2.235 60.411 58.000 0.294 0.000 1.228 140 F CB -0.869 38.288 39.000 0.260 0.000 0.984 140 F HN 0.272 nan 8.300 nan 0.000 0.477 141 N N 0.689 119.409 118.700 0.035 0.000 2.519 141 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 141 N C 0.930 176.361 175.510 -0.132 0.000 1.062 141 N CA 0.912 53.880 53.050 -0.136 0.000 0.910 141 N CB -0.388 38.094 38.487 -0.008 0.000 0.958 141 N HN 0.448 nan 8.380 nan 0.000 0.445 142 R N 0.393 120.886 120.500 -0.012 0.000 2.694 142 R HA 0.177 4.517 4.340 -0.000 0.000 0.334 142 R C 1.189 177.450 176.300 -0.065 0.000 1.143 142 R CA -0.133 55.976 56.100 0.015 0.000 1.073 142 R CB 0.181 30.546 30.300 0.107 0.000 1.366 142 R HN 0.160 nan 8.270 nan 0.000 0.577 143 S N 1.051 116.534 115.700 -0.361 0.000 2.465 143 S HA -0.246 4.224 4.470 -0.000 0.000 0.241 143 S C 1.793 175.971 174.600 -0.703 0.000 1.000 143 S CA 1.106 58.786 58.200 -0.866 0.000 0.964 143 S CB -0.249 62.561 63.200 -0.650 0.000 0.763 143 S HN 0.518 nan 8.310 nan 0.000 0.512 144 R N 1.593 121.866 120.500 -0.378 0.000 2.276 144 R HA 0.161 4.501 4.340 -0.000 0.000 0.203 144 R C 1.335 177.527 176.300 -0.181 0.000 1.017 144 R CA 0.972 56.913 56.100 -0.264 0.000 1.010 144 R CB -0.477 29.692 30.300 -0.219 0.000 0.900 144 R HN 0.441 nan 8.270 nan 0.000 0.469 145 E N 0.296 120.415 120.200 -0.134 0.000 2.489 145 E HA 0.037 4.387 4.350 -0.000 0.000 0.193 145 E C -0.716 175.990 176.600 0.177 0.000 1.057 145 E CA 0.135 56.565 56.400 0.050 0.000 0.866 145 E CB 0.200 29.986 29.700 0.143 0.000 0.916 145 E HN 0.471 nan 8.360 nan 0.000 0.500 146 Y N -2.811 117.485 120.300 -0.005 0.000 2.725 146 Y HA 0.347 4.897 4.550 0.000 0.000 0.333 146 Y C -0.959 174.952 175.900 0.019 0.000 1.242 146 Y CA -1.481 56.627 58.100 0.015 0.000 1.059 146 Y CB 0.581 39.059 38.460 0.031 0.000 1.306 146 Y HN -0.365 nan 8.280 nan 0.000 0.454 147 Q N 1.765 121.673 119.800 0.181 0.000 2.323 147 Q HA 0.484 4.824 4.340 -0.000 0.000 0.257 147 Q C -1.716 174.372 176.000 0.147 0.000 1.022 147 Q CA -0.439 55.422 55.803 0.095 0.000 0.919 147 Q CB 1.403 30.204 28.738 0.104 0.000 1.220 147 Q HN 0.639 nan 8.270 nan 0.000 0.427 148 L N 3.683 124.929 121.223 0.038 0.000 2.455 148 L HA 0.387 4.727 4.340 -0.000 0.000 0.264 148 L C -1.181 175.732 176.870 0.072 0.000 0.968 148 L CA -0.584 54.315 54.840 0.098 0.000 0.827 148 L CB 1.965 44.061 42.059 0.062 0.000 1.317 148 L HN 0.425 nan 8.230 nan 0.000 0.407 149 N N 2.682 121.444 118.700 0.104 0.000 2.412 149 N HA 0.025 4.765 4.740 -0.000 0.000 0.254 149 N C 0.297 175.862 175.510 0.092 0.000 1.232 149 N CA 0.104 53.210 53.050 0.093 0.000 0.880 149 N CB 0.428 38.985 38.487 0.116 0.000 1.076 149 N HN 0.557 nan 8.380 nan 0.000 0.458 150 D N 0.135 120.571 120.400 0.059 0.000 2.264 150 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 150 D C 0.576 176.904 176.300 0.047 0.000 0.966 150 D CA 1.110 55.139 54.000 0.048 0.000 0.864 150 D CB 0.064 40.873 40.800 0.015 0.000 0.933 150 D HN 0.390 nan 8.370 nan 0.000 0.499 151 S N 0.138 115.855 115.700 0.029 0.000 2.593 151 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 151 S C 1.846 176.475 174.600 0.048 0.000 0.966 151 S CA 0.224 58.393 58.200 -0.052 0.000 0.914 151 S CB 0.503 63.584 63.200 -0.198 0.000 0.776 151 S HN 0.275 nan 8.310 nan 0.000 0.523 152 A N 2.519 125.405 122.820 0.109 0.000 1.859 152 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 152 A C 2.396 179.884 177.584 -0.159 0.000 1.209 152 A CA 2.019 54.079 52.037 0.038 0.000 0.639 152 A CB -1.394 17.683 19.000 0.128 0.000 0.835 152 A HN 0.570 nan 8.150 nan 0.000 0.450 153 A N -2.044 120.743 122.820 -0.056 0.000 1.933 153 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 153 A C 2.125 179.653 177.584 -0.093 0.000 1.175 153 A CA 1.806 53.772 52.037 -0.118 0.000 0.628 153 A CB -0.868 18.247 19.000 0.192 0.000 0.814 153 A HN 0.841 nan 8.150 nan 0.000 0.444 154 Y N -0.712 119.501 120.300 -0.145 0.000 2.081 154 Y HA -0.327 4.223 4.550 0.000 0.000 0.280 154 Y C 2.197 177.955 175.900 -0.236 0.000 1.163 154 Y CA 2.342 60.307 58.100 -0.225 0.000 1.135 154 Y CB -0.548 37.678 38.460 -0.390 0.000 0.970 154 Y HN 0.364 nan 8.280 nan 0.000 0.498 155 Y N -0.171 120.062 120.300 -0.112 0.000 2.184 155 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 155 Y C 2.474 178.147 175.900 -0.377 0.000 1.129 155 Y CA 1.425 59.396 58.100 -0.214 0.000 1.144 155 Y CB -0.936 37.480 38.460 -0.073 0.000 0.995 155 Y HN 0.133 nan 8.280 nan 0.000 0.513 156 L N -0.161 120.835 121.223 -0.379 0.000 2.046 156 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 156 L C 1.920 178.498 176.870 -0.487 0.000 1.077 156 L CA 1.388 55.774 54.840 -0.757 0.000 0.747 156 L CB -0.576 40.366 42.059 -1.861 0.000 0.896 156 L HN 0.228 nan 8.230 nan 0.000 0.432 157 N N -0.578 117.982 118.700 -0.234 0.000 2.453 157 N HA -0.151 4.589 4.740 -0.000 0.000 0.183 157 N C 0.718 176.169 175.510 -0.099 0.000 1.041 157 N CA 1.026 54.085 53.050 0.015 0.000 0.900 157 N CB -0.156 38.359 38.487 0.047 0.000 0.961 157 N HN 0.257 nan 8.380 nan 0.000 0.443 158 D N 0.222 120.496 120.400 -0.210 0.000 2.643 158 D HA 0.161 4.801 4.640 -0.000 0.000 0.244 158 D C 1.547 177.741 176.300 -0.176 0.000 1.257 158 D CA -0.241 53.637 54.000 -0.203 0.000 0.831 158 D CB 0.208 40.823 40.800 -0.308 0.000 1.043 158 D HN 0.111 nan 8.370 nan 0.000 0.488 159 L N -0.070 121.057 121.223 -0.159 0.000 1.970 159 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 159 L C 1.880 178.658 176.870 -0.153 0.000 1.071 159 L CA 1.740 56.480 54.840 -0.166 0.000 0.751 159 L CB -0.039 41.931 42.059 -0.149 0.000 0.889 159 L HN 0.073 nan 8.230 nan 0.000 0.432 160 D N -0.571 119.765 120.400 -0.107 0.000 2.133 160 D HA -0.306 4.334 4.640 -0.000 0.000 0.192 160 D C 2.286 178.529 176.300 -0.095 0.000 1.001 160 D CA 1.771 55.719 54.000 -0.086 0.000 0.844 160 D CB -0.013 40.754 40.800 -0.054 0.000 0.944 160 D HN 0.135 nan 8.370 nan 0.000 0.447 161 R N -0.047 120.392 120.500 -0.102 0.000 2.073 161 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 161 R C 2.439 178.617 176.300 -0.204 0.000 1.134 161 R CA 1.500 57.548 56.100 -0.086 0.000 0.952 161 R CB -0.401 29.861 30.300 -0.065 0.000 0.850 161 R HN 0.301 nan 8.270 nan 0.000 0.433 162 I N 0.846 121.188 120.570 -0.379 0.000 2.315 162 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 162 I C 2.474 178.314 176.117 -0.461 0.000 1.117 162 I CA 1.161 61.973 61.300 -0.814 0.000 1.404 162 I CB -0.243 37.429 38.000 -0.546 0.000 1.071 162 I HN 0.334 nan 8.210 nan 0.000 0.419 163 A N -0.354 122.326 122.820 -0.232 0.000 2.015 163 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 163 A C 1.142 178.693 177.584 -0.053 0.000 1.163 163 A CA 0.611 52.563 52.037 -0.141 0.000 0.646 163 A CB -0.316 18.604 19.000 -0.132 0.000 0.806 163 A HN 0.316 nan 8.150 nan 0.000 0.448 164 Q N -0.162 119.627 119.800 -0.019 0.000 2.283 164 Q HA 0.023 4.362 4.340 -0.000 0.000 0.301 164 Q C -1.637 174.430 176.000 0.111 0.000 1.063 164 Q CA -1.203 54.628 55.803 0.048 0.000 0.952 164 Q CB -0.120 28.661 28.738 0.071 0.000 1.166 164 Q HN 0.245 nan 8.270 nan 0.000 0.381 165 P HA -0.151 nan 4.420 nan 0.000 0.217 165 P C -0.008 177.363 177.300 0.117 0.000 1.148 165 P CA 1.395 64.549 63.100 0.089 0.000 0.828 165 P CB 0.295 32.026 31.700 0.051 0.000 0.783 166 N N -2.275 116.492 118.700 0.113 0.000 2.321 166 N HA 0.047 4.787 4.740 -0.000 0.000 0.242 166 N C -0.307 175.277 175.510 0.122 0.000 1.141 166 N CA -0.560 52.546 53.050 0.094 0.000 0.864 166 N CB -0.216 38.306 38.487 0.058 0.000 1.100 166 N HN 0.107 nan 8.380 nan 0.000 0.510 167 Y N 1.902 122.233 120.300 0.051 0.000 2.620 167 Y HA 0.145 4.695 4.550 -0.000 0.000 0.330 167 Y C -0.440 175.478 175.900 0.030 0.000 1.186 167 Y CA -0.164 57.964 58.100 0.047 0.000 1.467 167 Y CB 0.203 38.710 38.460 0.078 0.000 1.262 167 Y HN 0.007 nan 8.280 nan 0.000 0.550 168 I N 9.327 129.589 120.570 -0.513 0.000 2.418 168 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 168 I C -2.354 173.313 176.117 -0.750 0.000 1.008 168 I CA -2.387 58.561 61.300 -0.587 0.000 1.104 168 I CB 1.772 39.639 38.000 -0.222 0.000 1.264 168 I HN 0.547 nan 8.210 nan 0.000 0.438 169 P HA 0.051 nan 4.420 nan 0.000 0.264 169 P C -0.055 177.188 177.300 -0.096 0.000 1.193 169 P CA -0.087 62.827 63.100 -0.310 0.000 0.763 169 P CB 0.358 31.949 31.700 -0.182 0.000 0.810 170 T N -0.459 114.116 114.554 0.035 0.000 2.816 170 T HA 0.130 4.480 4.350 -0.000 0.000 0.282 170 T C 1.257 175.920 174.700 -0.061 0.000 0.993 170 T CA -0.383 61.719 62.100 0.004 0.000 0.994 170 T CB 0.547 69.446 68.868 0.052 0.000 1.025 170 T HN 0.356 nan 8.240 nan 0.000 0.529 171 Q N -0.366 119.388 119.800 -0.078 0.000 2.096 171 Q HA -0.228 4.112 4.340 -0.000 0.000 0.204 171 Q C 2.364 178.248 176.000 -0.194 0.000 0.982 171 Q CA 1.956 57.670 55.803 -0.149 0.000 0.850 171 Q CB -0.228 28.458 28.738 -0.087 0.000 0.901 171 Q HN 0.788 nan 8.270 nan 0.000 0.422 172 Q N 0.886 120.617 119.800 -0.115 0.000 2.124 172 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 172 Q C 1.214 177.102 176.000 -0.187 0.000 0.977 172 Q CA 1.806 57.517 55.803 -0.153 0.000 0.850 172 Q CB -0.090 28.612 28.738 -0.060 0.000 0.901 172 Q HN 0.321 nan 8.270 nan 0.000 0.429 173 D N -0.877 119.523 120.400 -0.000 0.000 2.104 173 D HA -0.138 4.502 4.640 -0.000 0.000 0.194 173 D C 1.868 178.166 176.300 -0.003 0.000 0.994 173 D CA 1.476 55.575 54.000 0.165 0.000 0.830 173 D CB -0.254 40.727 40.800 0.303 0.000 0.959 173 D HN 0.178 nan 8.370 nan 0.000 0.452 174 V N 0.918 120.699 119.914 -0.222 0.000 2.343 174 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 174 V C 2.607 178.403 176.094 -0.498 0.000 1.051 174 V CA 1.133 63.117 62.300 -0.526 0.000 1.036 174 V CB -0.456 30.799 31.823 -0.946 0.000 0.654 174 V HN 0.190 nan 8.190 nan 0.000 0.451 175 L N -0.669 120.299 121.223 -0.425 0.000 2.141 175 L HA -0.099 4.241 4.340 -0.000 0.000 0.209 175 L C 2.715 179.412 176.870 -0.287 0.000 1.094 175 L CA 1.147 55.779 54.840 -0.346 0.000 0.763 175 L CB -0.524 41.354 42.059 -0.302 0.000 0.908 175 L HN 0.201 nan 8.230 nan 0.000 0.437 176 R N 0.059 120.357 120.500 -0.337 0.000 2.235 176 R HA -0.012 4.328 4.340 -0.000 0.000 0.213 176 R C 0.987 177.235 176.300 -0.086 0.000 1.059 176 R CA 0.697 56.564 56.100 -0.389 0.000 0.997 176 R CB -1.128 28.633 30.300 -0.898 0.000 0.884 176 R HN 0.453 nan 8.270 nan 0.000 0.462 177 T N 0.070 114.647 114.554 0.038 0.000 2.932 177 T HA 0.119 4.469 4.350 -0.000 0.000 0.312 177 T C 0.459 175.202 174.700 0.072 0.000 1.071 177 T CA -0.497 61.686 62.100 0.138 0.000 1.128 177 T CB 1.325 70.278 68.868 0.143 0.000 0.984 177 T HN -0.160 nan 8.240 nan 0.000 0.549 178 R N 2.282 122.840 120.500 0.097 0.000 2.246 178 R HA 0.524 4.864 4.340 -0.000 0.000 0.332 178 R C -1.560 174.779 176.300 0.066 0.000 0.974 178 R CA -0.837 55.302 56.100 0.065 0.000 0.837 178 R CB 0.511 30.853 30.300 0.070 0.000 1.145 178 R HN 0.640 nan 8.270 nan 0.000 0.467 179 V N 4.905 124.856 119.914 0.062 0.000 2.540 179 V HA 0.305 4.425 4.120 -0.000 0.000 0.302 179 V C 0.152 176.272 176.094 0.044 0.000 1.035 179 V CA -0.984 61.352 62.300 0.060 0.000 0.873 179 V CB 2.055 33.937 31.823 0.098 0.000 0.992 179 V HN 0.558 nan 8.190 nan 0.000 0.428 180 K N 3.431 123.851 120.400 0.033 0.000 2.402 180 K HA 0.256 4.576 4.320 -0.000 0.000 0.285 180 K C -0.255 176.363 176.600 0.029 0.000 1.054 180 K CA 0.015 56.320 56.287 0.030 0.000 1.001 180 K CB 0.242 32.757 32.500 0.025 0.000 0.946 180 K HN 0.831 nan 8.250 nan 0.000 0.473 181 T N 1.993 116.565 114.554 0.031 0.000 2.823 181 T HA 0.379 4.729 4.350 -0.000 0.000 0.279 181 T C -0.197 174.522 174.700 0.031 0.000 0.998 181 T CA -0.953 61.166 62.100 0.032 0.000 0.994 181 T CB 1.567 70.457 68.868 0.035 0.000 0.960 181 T HN 0.659 nan 8.240 nan 0.000 0.448 182 T N -0.978 113.594 114.554 0.030 0.000 2.906 182 T HA 0.843 5.193 4.350 -0.000 0.000 0.295 182 T C 0.301 175.021 174.700 0.034 0.000 1.075 182 T CA -0.101 62.018 62.100 0.031 0.000 1.005 182 T CB 1.508 70.392 68.868 0.027 0.000 1.136 182 T HN 1.707 nan 8.240 nan 0.000 0.498 183 G N 0.981 109.804 108.800 0.037 0.000 2.757 183 G HA2 0.033 3.992 3.960 -0.000 0.000 0.638 183 G HA3 0.033 3.992 3.960 -0.000 0.000 0.638 183 G C -0.797 174.136 174.900 0.056 0.000 1.344 183 G CA -0.508 44.617 45.100 0.042 0.000 0.855 183 G HN 0.920 nan 8.290 nan 0.000 0.537 184 I N 0.038 120.650 120.570 0.069 0.000 2.532 184 I HA 0.502 4.672 4.170 -0.000 0.000 0.292 184 I C 0.861 177.039 176.117 0.102 0.000 1.014 184 I CA -0.487 60.874 61.300 0.102 0.000 1.340 184 I CB 1.149 39.229 38.000 0.134 0.000 1.422 184 I HN 0.422 nan 8.210 nan 0.000 0.528 185 V N 5.056 125.035 119.914 0.108 0.000 2.540 185 V HA 0.397 4.516 4.120 -0.000 0.000 0.302 185 V C -0.092 176.039 176.094 0.062 0.000 1.035 185 V CA -0.742 61.600 62.300 0.069 0.000 0.873 185 V CB 2.088 33.939 31.823 0.046 0.000 0.992 185 V HN 0.749 nan 8.190 nan 0.000 0.428 186 E N 2.457 122.661 120.200 0.007 0.000 2.199 186 E HA 0.609 4.959 4.350 -0.000 0.000 0.265 186 E C -1.260 175.279 176.600 -0.101 0.000 0.882 186 E CA -0.402 55.926 56.400 -0.120 0.000 0.759 186 E CB 1.855 31.519 29.700 -0.061 0.000 1.148 186 E HN 0.726 nan 8.360 nan 0.000 0.412 187 T N 3.713 118.236 114.554 -0.053 0.000 2.841 187 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 187 T C -0.869 173.995 174.700 0.273 0.000 1.000 187 T CA -0.622 61.526 62.100 0.079 0.000 0.977 187 T CB 0.929 69.855 68.868 0.097 0.000 0.979 187 T HN 0.400 nan 8.240 nan 0.000 0.446 188 H N 2.224 121.284 119.070 -0.015 0.000 2.489 188 H HA 0.614 5.170 4.556 0.000 0.000 0.343 188 H C -0.941 174.433 175.328 0.076 0.000 1.086 188 H CA -0.987 55.033 56.048 -0.046 0.000 1.198 188 H CB 1.453 31.184 29.762 -0.052 0.000 1.490 188 H HN 0.648 nan 8.280 nan 0.000 0.504 189 F N -0.657 119.348 119.950 0.090 0.000 2.654 189 F HA 0.478 5.005 4.527 -0.000 0.000 0.308 189 F C -1.247 174.573 175.800 0.032 0.000 1.108 189 F CA -0.931 57.084 58.000 0.026 0.000 0.957 189 F CB 1.375 40.366 39.000 -0.015 0.000 1.309 189 F HN 0.184 nan 8.300 nan 0.000 0.446 190 T N 3.275 117.880 114.554 0.086 0.000 2.823 190 T HA 0.663 5.013 4.350 -0.000 0.000 0.279 190 T C -1.923 172.880 174.700 0.172 0.000 0.998 190 T CA -0.294 61.784 62.100 -0.037 0.000 0.994 190 T CB 1.268 69.964 68.868 -0.287 0.000 0.960 190 T HN 0.617 nan 8.240 nan 0.000 0.448 191 F N 2.801 122.771 119.950 0.033 0.000 2.605 191 F HA 0.415 4.942 4.527 0.000 0.000 0.320 191 F C -0.040 175.836 175.800 0.127 0.000 1.159 191 F CA -1.703 56.291 58.000 -0.010 0.000 0.999 191 F CB 1.044 39.922 39.000 -0.202 0.000 1.258 191 F HN 0.668 nan 8.300 nan 0.000 0.464 192 K N 4.059 124.335 120.400 -0.207 0.000 3.129 192 K HA -0.263 4.056 4.320 -0.000 0.000 0.273 192 K C 0.005 176.549 176.600 -0.094 0.000 1.123 192 K CA 1.203 57.321 56.287 -0.281 0.000 0.800 192 K CB -1.154 31.025 32.500 -0.535 0.000 1.238 192 K HN 0.859 nan 8.250 nan 0.000 0.492 193 D N -0.785 119.607 120.400 -0.014 0.000 3.041 193 D HA -0.181 4.458 4.640 -0.000 0.000 0.220 193 D C -0.752 175.604 176.300 0.092 0.000 1.157 193 D CA 1.393 55.412 54.000 0.031 0.000 0.876 193 D CB -0.406 40.419 40.800 0.042 0.000 1.107 193 D HN 0.419 nan 8.370 nan 0.000 0.422 194 L N 0.590 121.847 121.223 0.058 0.000 2.317 194 L HA 0.411 4.751 4.340 -0.000 0.000 0.281 194 L C 0.456 177.333 176.870 0.012 0.000 1.024 194 L CA -0.776 54.079 54.840 0.024 0.000 0.810 194 L CB 1.660 43.639 42.059 -0.134 0.000 1.240 194 L HN 0.099 nan 8.230 nan 0.000 0.427 195 H N 3.839 122.811 119.070 -0.163 0.000 2.661 195 H HA 0.261 4.817 4.556 -0.000 0.000 0.290 195 H C -0.944 174.199 175.328 -0.308 0.000 1.082 195 H CA -0.520 55.438 56.048 -0.150 0.000 1.234 195 H CB 0.623 30.312 29.762 -0.122 0.000 1.387 195 H HN 0.293 nan 8.280 nan 0.000 0.476 196 F N 3.116 122.777 119.950 -0.482 0.000 2.427 196 F HA 0.172 4.699 4.527 -0.000 0.000 0.352 196 F C 0.730 176.171 175.800 -0.599 0.000 1.100 196 F CA -0.533 57.116 58.000 -0.586 0.000 1.191 196 F CB 0.813 39.168 39.000 -1.076 0.000 1.128 196 F HN 0.183 nan 8.300 nan 0.000 0.533 197 K N 5.335 125.541 120.400 -0.323 0.000 2.389 197 K HA 0.353 4.673 4.320 -0.000 0.000 0.261 197 K C -0.684 175.653 176.600 -0.439 0.000 1.014 197 K CA -0.319 55.639 56.287 -0.548 0.000 0.920 197 K CB 1.909 34.090 32.500 -0.533 0.000 1.149 197 K HN 0.740 nan 8.250 nan 0.000 0.444 198 M N 3.926 123.296 119.600 -0.382 0.000 2.205 198 M HA 0.440 4.920 4.480 -0.000 0.000 0.344 198 M C -1.521 174.520 176.300 -0.432 0.000 1.085 198 M CA -0.685 54.496 55.300 -0.198 0.000 1.001 198 M CB 0.566 33.235 32.600 0.115 0.000 1.626 198 M HN 0.367 nan 8.290 nan 0.000 0.442 199 F N 3.019 123.023 119.950 0.091 0.000 2.427 199 F HA 0.297 4.823 4.527 -0.000 0.000 0.348 199 F C -0.038 175.790 175.800 0.047 0.000 1.125 199 F CA -1.069 56.972 58.000 0.068 0.000 0.989 199 F CB 0.899 39.931 39.000 0.054 0.000 1.165 199 F HN 0.466 nan 8.300 nan 0.000 0.442 200 D N 4.404 124.908 120.400 0.173 0.000 2.441 200 D HA 0.266 4.906 4.640 -0.000 0.000 0.221 200 D C -0.185 176.187 176.300 0.120 0.000 1.156 200 D CA -0.222 53.843 54.000 0.108 0.000 0.896 200 D CB 0.680 41.513 40.800 0.054 0.000 1.028 200 D HN 0.352 nan 8.370 nan 0.000 0.509 219 T N 2.096 116.693 114.554 0.072 0.000 2.851 219 T HA 0.390 4.740 4.350 -0.000 0.000 0.262 219 T C 0.467 175.199 174.700 0.054 0.000 1.043 219 T CA 1.397 63.526 62.100 0.048 0.000 1.140 219 T CB 0.283 69.152 68.868 0.001 0.000 0.872 219 T HN 1.221 nan 8.240 nan 0.000 0.446 220 A N -0.092 122.765 122.820 0.061 0.000 2.609 220 A HA 0.756 5.076 4.320 -0.000 0.000 0.291 220 A C -1.786 175.818 177.584 0.034 0.000 1.096 220 A CA -0.757 51.313 52.037 0.056 0.000 0.684 220 A CB 1.154 20.195 19.000 0.068 0.000 1.282 220 A HN 0.273 nan 8.150 nan 0.000 0.412 221 I N 0.930 121.506 120.570 0.010 0.000 2.465 221 I HA 0.445 4.615 4.170 -0.000 0.000 0.291 221 I C -1.045 175.081 176.117 0.016 0.000 1.014 221 I CA -0.419 60.869 61.300 -0.020 0.000 1.093 221 I CB 1.935 39.856 38.000 -0.131 0.000 1.267 221 I HN 0.502 nan 8.210 nan 0.000 0.431 222 I N 6.151 126.692 120.570 -0.049 0.000 2.354 222 I HA 0.259 4.429 4.170 -0.000 0.000 0.286 222 I C -0.937 175.100 176.117 -0.134 0.000 1.007 222 I CA -0.482 60.686 61.300 -0.220 0.000 1.167 222 I CB 1.265 38.944 38.000 -0.533 0.000 1.320 222 I HN 0.379 nan 8.210 nan 0.000 0.458 223 F N 7.139 127.019 119.950 -0.117 0.000 2.391 223 F HA 0.432 4.959 4.527 0.000 0.000 0.359 223 F C 0.063 175.814 175.800 -0.081 0.000 1.122 223 F CA -0.506 57.483 58.000 -0.019 0.000 1.120 223 F CB 0.486 39.594 39.000 0.180 0.000 1.142 223 F HN 0.380 nan 8.300 nan 0.000 0.483 224 C N 5.477 124.442 119.300 -0.559 0.000 2.365 224 C HA 0.745 5.205 4.460 -0.000 0.000 0.351 224 C C -0.211 174.550 174.990 -0.383 0.000 1.240 224 C CA -0.949 57.885 59.018 -0.308 0.000 2.062 224 C CB 0.695 28.329 27.740 -0.178 0.000 2.387 224 C HN 0.577 nan 8.230 nan 0.000 0.537 225 V N 2.542 122.331 119.914 -0.208 0.000 2.483 225 V HA 0.582 4.702 4.120 -0.000 0.000 0.297 225 V C 0.269 176.293 176.094 -0.117 0.000 1.027 225 V CA -0.383 61.815 62.300 -0.170 0.000 0.855 225 V CB 1.581 33.179 31.823 -0.376 0.000 0.995 225 V HN 1.043 nan 8.190 nan 0.000 0.424 226 A N 4.989 127.785 122.820 -0.041 0.000 2.539 226 A HA 0.469 4.789 4.320 -0.000 0.000 0.306 226 A C 1.186 178.795 177.584 0.042 0.000 1.392 226 A CA -0.213 51.825 52.037 0.001 0.000 1.060 226 A CB -0.167 18.847 19.000 0.024 0.000 1.134 226 A HN 0.947 nan 8.150 nan 0.000 0.542 227 L N 2.104 123.332 121.223 0.008 0.000 2.051 227 L HA -0.282 4.058 4.340 -0.000 0.000 0.214 227 L C 2.650 179.743 176.870 0.371 0.000 1.076 227 L CA 2.079 56.930 54.840 0.018 0.000 0.758 227 L CB -0.314 41.638 42.059 -0.177 0.000 0.890 227 L HN 0.843 nan 8.230 nan 0.000 0.433 228 S N -1.869 114.063 115.700 0.386 0.000 2.555 228 S HA -0.114 4.356 4.470 -0.000 0.000 0.230 228 S C 1.110 175.846 174.600 0.226 0.000 0.978 228 S CA 0.730 59.190 58.200 0.434 0.000 0.934 228 S CB -0.329 63.021 63.200 0.250 0.000 0.766 228 S HN 0.363 nan 8.310 nan 0.000 0.533 229 D N 1.272 121.782 120.400 0.184 0.000 2.363 229 D HA 0.048 4.688 4.640 -0.000 0.000 0.226 229 D C 1.322 177.655 176.300 0.056 0.000 1.020 229 D CA 0.258 54.302 54.000 0.073 0.000 0.892 229 D CB -0.377 40.470 40.800 0.077 0.000 0.900 229 D HN 0.771 nan 8.370 nan 0.000 0.531 230 Y N 0.982 121.338 120.300 0.093 0.000 2.181 230 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 230 Y C 1.469 177.388 175.900 0.032 0.000 1.146 230 Y CA 1.445 59.586 58.100 0.068 0.000 1.164 230 Y CB -0.687 37.888 38.460 0.192 0.000 0.982 230 Y HN -0.089 nan 8.280 nan 0.000 0.515 231 D N 0.722 120.553 120.400 -0.948 0.000 2.339 231 D HA 0.008 4.648 4.640 -0.000 0.000 0.217 231 D C 0.048 176.162 176.300 -0.311 0.000 1.050 231 D CA -0.045 53.579 54.000 -0.627 0.000 0.856 231 D CB -0.656 39.651 40.800 -0.822 0.000 0.922 231 D HN 0.451 nan 8.370 nan 0.000 0.518 232 L N 1.302 122.382 121.223 -0.238 0.000 2.485 232 L HA 0.257 4.597 4.340 -0.000 0.000 0.279 232 L C -0.180 176.642 176.870 -0.080 0.000 1.124 232 L CA -0.223 54.532 54.840 -0.141 0.000 0.888 232 L CB 0.681 42.682 42.059 -0.097 0.000 1.217 232 L HN -0.145 nan 8.230 nan 0.000 0.464 241 N N 2.402 121.161 118.700 0.098 0.000 2.454 241 N HA 0.088 4.828 4.740 -0.000 0.000 0.254 241 N C 0.457 176.024 175.510 0.095 0.000 1.228 241 N CA 0.256 53.373 53.050 0.112 0.000 0.900 241 N CB 0.936 39.564 38.487 0.234 0.000 1.089 241 N HN 0.624 nan 8.380 nan 0.000 0.449 242 R N 2.523 123.057 120.500 0.056 0.000 2.080 242 R HA -0.183 4.157 4.340 -0.000 0.000 0.236 242 R C 1.849 178.188 176.300 0.065 0.000 1.137 242 R CA 1.350 57.486 56.100 0.060 0.000 0.943 242 R CB -0.661 29.666 30.300 0.045 0.000 0.846 242 R HN 0.646 nan 8.270 nan 0.000 0.431 243 M N 0.211 119.805 119.600 -0.010 0.000 2.108 243 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 243 M C 1.666 177.881 176.300 -0.141 0.000 1.066 243 M CA 1.846 57.111 55.300 -0.059 0.000 1.107 243 M CB -0.400 32.043 32.600 -0.261 0.000 1.356 243 M HN 0.201 nan 8.290 nan 0.000 0.406 244 H N -0.935 118.139 119.070 0.006 0.000 2.462 244 H HA -0.011 4.545 4.556 -0.000 0.000 0.292 244 H C 1.810 177.161 175.328 0.039 0.000 1.049 244 H CA 1.193 57.236 56.048 -0.008 0.000 1.334 244 H CB 0.107 29.846 29.762 -0.038 0.000 1.404 244 H HN 0.361 nan 8.280 nan 0.000 0.544 245 E N -0.007 120.287 120.200 0.158 0.000 2.208 245 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 245 E C 2.281 179.002 176.600 0.202 0.000 0.988 245 E CA 0.476 56.967 56.400 0.152 0.000 0.828 245 E CB 0.004 29.781 29.700 0.129 0.000 0.763 245 E HN 0.257 nan 8.360 nan 0.000 0.478 246 S N 0.043 115.892 115.700 0.249 0.000 2.371 246 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 246 S C 2.021 176.886 174.600 0.441 0.000 1.029 246 S CA 0.783 59.242 58.200 0.431 0.000 0.978 246 S CB 0.006 63.503 63.200 0.495 0.000 0.833 246 S HN 0.137 nan 8.310 nan 0.000 0.466 247 M N 1.082 120.760 119.600 0.129 0.000 2.080 247 M HA -0.132 4.348 4.480 -0.000 0.000 0.260 247 M C 2.286 178.596 176.300 0.017 0.000 1.068 247 M CA 1.695 56.855 55.300 -0.234 0.000 1.109 247 M CB -0.381 31.975 32.600 -0.406 0.000 1.342 247 M HN 0.255 nan 8.290 nan 0.000 0.405 248 K N 0.458 120.902 120.400 0.073 0.000 2.074 248 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 248 K C 1.855 178.508 176.600 0.088 0.000 1.048 248 K CA 1.536 57.869 56.287 0.077 0.000 0.926 248 K CB -0.200 32.357 32.500 0.096 0.000 0.713 248 K HN 0.179 nan 8.250 nan 0.000 0.444 249 L N 0.275 121.595 121.223 0.162 0.000 2.131 249 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 249 L C 1.921 178.807 176.870 0.025 0.000 1.087 249 L CA 1.372 56.321 54.840 0.182 0.000 0.767 249 L CB -0.728 41.545 42.059 0.356 0.000 0.917 249 L HN 0.179 nan 8.230 nan 0.000 0.441 250 F N 0.715 120.500 119.950 -0.274 0.000 2.102 250 F HA -0.218 4.308 4.527 -0.000 0.000 0.298 250 F C 2.385 178.037 175.800 -0.247 0.000 1.105 250 F CA 1.948 59.576 58.000 -0.620 0.000 1.239 250 F CB -0.605 38.128 39.000 -0.444 0.000 0.991 250 F HN 0.290 nan 8.300 nan 0.000 0.474 251 D N 0.052 120.349 120.400 -0.173 0.000 2.160 251 D HA -0.244 4.396 4.640 -0.000 0.000 0.189 251 D C 2.358 178.549 176.300 -0.183 0.000 1.003 251 D CA 2.333 56.228 54.000 -0.176 0.000 0.846 251 D CB -0.425 40.338 40.800 -0.061 0.000 0.949 251 D HN 0.443 nan 8.370 nan 0.000 0.446 252 S N 0.062 115.704 115.700 -0.097 0.000 2.368 252 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 252 S C 2.276 176.862 174.600 -0.025 0.000 1.030 252 S CA 0.822 58.999 58.200 -0.039 0.000 0.999 252 S CB -0.423 62.792 63.200 0.025 0.000 0.844 252 S HN 0.211 nan 8.310 nan 0.000 0.459 253 I N 3.102 123.638 120.570 -0.057 0.000 2.113 253 I HA -0.151 4.019 4.170 -0.000 0.000 0.238 253 I C 3.112 179.224 176.117 -0.007 0.000 1.070 253 I CA 1.163 62.488 61.300 0.041 0.000 1.332 253 I CB -2.022 35.959 38.000 -0.032 0.000 1.044 253 I HN 0.674 nan 8.210 nan 0.000 0.402 254 C N 0.892 119.968 119.300 -0.374 0.000 2.432 254 C HA 0.033 4.493 4.460 -0.000 0.000 0.282 254 C C 2.009 176.920 174.990 -0.133 0.000 1.388 254 C CA 0.201 59.033 59.018 -0.310 0.000 1.777 254 C CB -1.456 25.901 27.740 -0.638 0.000 1.882 254 C HN 0.465 nan 8.230 nan 0.000 0.520 255 N N 1.696 120.313 118.700 -0.138 0.000 2.398 255 N HA 0.022 4.762 4.740 -0.000 0.000 0.188 255 N C 0.111 175.593 175.510 -0.047 0.000 1.122 255 N CA 0.249 53.249 53.050 -0.083 0.000 0.866 255 N CB -0.523 37.907 38.487 -0.097 0.000 0.970 255 N HN 0.647 nan 8.380 nan 0.000 0.462 256 N N 2.479 121.185 118.700 0.010 0.000 2.513 256 N HA -0.058 4.681 4.740 -0.000 0.000 0.268 256 N C 1.345 176.778 175.510 -0.127 0.000 1.180 256 N CA 0.054 53.068 53.050 -0.060 0.000 0.948 256 N CB 1.064 39.522 38.487 -0.049 0.000 1.083 256 N HN 0.088 nan 8.380 nan 0.000 0.455 257 K N 3.743 123.976 120.400 -0.278 0.000 2.097 257 K HA -0.154 4.166 4.320 -0.000 0.000 0.206 257 K C 1.483 177.897 176.600 -0.309 0.000 1.049 257 K CA 1.219 57.304 56.287 -0.335 0.000 0.933 257 K CB -0.467 31.726 32.500 -0.512 0.000 0.717 257 K HN 0.655 nan 8.250 nan 0.000 0.442 258 W N 0.355 121.461 121.300 -0.322 0.000 2.342 258 W HA -0.103 4.557 4.660 0.000 0.000 0.297 258 W C 1.369 177.742 176.519 -0.244 0.000 1.213 258 W CA 0.098 57.201 57.345 -0.404 0.000 1.251 258 W CB -0.216 28.812 29.460 -0.720 0.000 1.136 258 W HN -0.042 nan 8.180 nan 0.000 0.526 259 F N -0.043 120.023 119.950 0.193 0.000 2.732 259 F HA 0.082 4.609 4.527 -0.001 0.000 0.303 259 F C 1.916 177.758 175.800 0.070 0.000 1.110 259 F CA 0.089 58.161 58.000 0.121 0.000 1.355 259 F CB -1.559 37.498 39.000 0.096 0.000 1.081 259 F HN -0.260 nan 8.300 nan 0.000 0.565 260 T N -0.860 113.795 114.554 0.170 0.000 2.699 260 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 260 T C 1.211 175.975 174.700 0.108 0.000 1.036 260 T CA 1.831 63.986 62.100 0.093 0.000 1.147 260 T CB -0.125 68.754 68.868 0.018 0.000 0.862 260 T HN 0.152 nan 8.240 nan 0.000 0.446 261 D N 0.855 121.333 120.400 0.130 0.000 2.342 261 D HA 0.152 4.792 4.640 -0.000 0.000 0.221 261 D C 0.095 176.474 176.300 0.131 0.000 1.101 261 D CA 0.209 54.277 54.000 0.114 0.000 0.837 261 D CB 0.275 41.133 40.800 0.095 0.000 0.938 261 D HN 0.291 nan 8.370 nan 0.000 0.508 262 T N 0.080 114.736 114.554 0.170 0.000 2.867 262 T HA 0.280 4.630 4.350 -0.000 0.000 0.282 262 T C 0.322 175.105 174.700 0.138 0.000 1.000 262 T CA -0.373 61.818 62.100 0.150 0.000 1.042 262 T CB 1.876 70.851 68.868 0.179 0.000 0.973 262 T HN -0.255 nan 8.240 nan 0.000 0.465 263 S N 3.120 118.891 115.700 0.119 0.000 2.448 263 S HA 0.277 4.747 4.470 -0.000 0.000 0.279 263 S C 0.197 174.909 174.600 0.186 0.000 1.195 263 S CA -0.638 57.663 58.200 0.170 0.000 1.051 263 S CB -0.141 63.101 63.200 0.071 0.000 0.948 263 S HN 0.394 nan 8.310 nan 0.000 0.493 264 I N 5.198 125.924 120.570 0.261 0.000 2.301 264 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 264 I C -0.197 176.142 176.117 0.370 0.000 1.046 264 I CA -0.380 61.065 61.300 0.242 0.000 1.282 264 I CB 0.175 38.283 38.000 0.181 0.000 1.409 264 I HN 0.434 nan 8.210 nan 0.000 0.484 265 I N 7.189 127.940 120.570 0.302 0.000 2.354 265 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 265 I C -0.273 176.000 176.117 0.261 0.000 0.989 265 I CA -0.533 60.963 61.300 0.326 0.000 1.188 265 I CB 1.740 39.876 38.000 0.227 0.000 1.342 265 I HN 0.308 nan 8.210 nan 0.000 0.457 266 L N 7.351 128.735 121.223 0.268 0.000 2.280 266 L HA 0.552 4.892 4.340 -0.000 0.000 0.287 266 L C -1.384 175.635 176.870 0.249 0.000 1.023 266 L CA -0.015 54.887 54.840 0.104 0.000 0.819 266 L CB 0.472 42.412 42.059 -0.199 0.000 1.212 266 L HN 0.220 nan 8.230 nan 0.000 0.420 267 F N 6.136 126.023 119.950 -0.104 0.000 2.361 267 F HA 0.394 4.921 4.527 -0.001 0.000 0.364 267 F C -0.055 175.562 175.800 -0.305 0.000 1.120 267 F CA -0.957 56.960 58.000 -0.139 0.000 1.102 267 F CB 1.043 39.994 39.000 -0.082 0.000 1.183 267 F HN 0.266 nan 8.300 nan 0.000 0.476 268 L N 4.630 125.641 121.223 -0.354 0.000 2.328 268 L HA 0.241 4.581 4.340 -0.000 0.000 0.280 268 L C 0.225 176.902 176.870 -0.320 0.000 1.111 268 L CA -0.363 54.145 54.840 -0.552 0.000 0.909 268 L CB 0.067 41.454 42.059 -1.119 0.000 1.277 268 L HN 0.485 nan 8.230 nan 0.000 0.433 269 N N 2.582 121.183 118.700 -0.166 0.000 2.458 269 N HA 0.238 4.978 4.740 -0.000 0.000 0.271 269 N C 0.077 175.582 175.510 -0.008 0.000 1.210 269 N CA -0.284 52.727 53.050 -0.064 0.000 0.978 269 N CB 0.704 39.178 38.487 -0.021 0.000 1.206 269 N HN 0.330 nan 8.380 nan 0.000 0.536 270 K N -0.850 119.564 120.400 0.023 0.000 3.230 270 K HA -0.226 4.094 4.320 -0.000 0.000 0.285 270 K C 0.495 177.179 176.600 0.141 0.000 1.196 270 K CA 0.949 57.275 56.287 0.065 0.000 0.838 270 K CB -1.236 31.308 32.500 0.072 0.000 1.262 270 K HN 0.760 nan 8.250 nan 0.000 0.492 271 K N 0.542 121.034 120.400 0.155 0.000 2.281 271 K HA -0.199 4.121 4.320 -0.000 0.000 0.203 271 K C 1.346 178.060 176.600 0.191 0.000 1.046 271 K CA 2.000 58.459 56.287 0.286 0.000 0.938 271 K CB -0.057 32.655 32.500 0.352 0.000 0.737 271 K HN 0.384 nan 8.250 nan 0.000 0.458 272 D N 1.880 122.336 120.400 0.093 0.000 2.123 272 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 272 D C 2.058 178.372 176.300 0.023 0.000 0.976 272 D CA 0.893 54.904 54.000 0.018 0.000 0.831 272 D CB -0.365 40.439 40.800 0.006 0.000 0.974 272 D HN 0.350 nan 8.370 nan 0.000 0.469 273 L N -0.878 120.393 121.223 0.080 0.000 2.131 273 L HA 0.006 4.346 4.340 -0.000 0.000 0.206 273 L C 2.617 179.567 176.870 0.133 0.000 1.087 273 L CA 0.582 55.474 54.840 0.087 0.000 0.767 273 L CB -0.518 41.596 42.059 0.093 0.000 0.917 273 L HN -0.081 nan 8.230 nan 0.000 0.441 274 F N 1.258 121.249 119.950 0.068 0.000 2.134 274 F HA -0.245 4.282 4.527 0.000 0.000 0.299 274 F C 2.531 178.334 175.800 0.005 0.000 1.097 274 F CA 1.863 59.941 58.000 0.131 0.000 1.264 274 F CB -0.110 39.004 39.000 0.190 0.000 1.001 274 F HN 0.080 nan 8.300 nan 0.000 0.479 275 E N -0.041 120.062 120.200 -0.162 0.000 2.038 275 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 275 E C 2.292 178.695 176.600 -0.329 0.000 1.000 275 E CA 1.504 57.551 56.400 -0.588 0.000 0.803 275 E CB -0.378 28.834 29.700 -0.812 0.000 0.750 275 E HN 0.412 nan 8.360 nan 0.000 0.448 276 E N 0.807 120.896 120.200 -0.185 0.000 2.106 276 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 276 E C 1.923 178.463 176.600 -0.099 0.000 0.984 276 E CA 0.974 57.306 56.400 -0.112 0.000 0.806 276 E CB 0.030 29.701 29.700 -0.049 0.000 0.750 276 E HN 0.137 nan 8.360 nan 0.000 0.458 277 K N 0.133 120.478 120.400 -0.092 0.000 2.057 277 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 277 K C 2.196 178.763 176.600 -0.056 0.000 1.050 277 K CA 0.788 57.045 56.287 -0.049 0.000 0.935 277 K CB -0.161 32.365 32.500 0.042 0.000 0.715 277 K HN 0.046 nan 8.250 nan 0.000 0.439 278 I N 1.891 122.316 120.570 -0.242 0.000 2.700 278 I HA -0.233 3.937 4.170 -0.000 0.000 0.261 278 I C 1.451 177.499 176.117 -0.116 0.000 1.219 278 I CA 1.372 62.505 61.300 -0.277 0.000 1.463 278 I CB 0.005 37.618 38.000 -0.645 0.000 1.092 278 I HN 0.070 nan 8.210 nan 0.000 0.452 279 K N 0.217 120.557 120.400 -0.100 0.000 2.032 279 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 279 K C 1.708 178.294 176.600 -0.024 0.000 1.048 279 K CA 1.685 57.941 56.287 -0.052 0.000 0.927 279 K CB -0.084 32.385 32.500 -0.053 0.000 0.712 279 K HN 0.315 nan 8.250 nan 0.000 0.441 280 K N -0.598 119.789 120.400 -0.021 0.000 2.380 280 K HA 0.144 4.464 4.320 -0.000 0.000 0.198 280 K C 0.277 176.879 176.600 0.004 0.000 1.070 280 K CA -0.156 56.125 56.287 -0.010 0.000 1.040 280 K CB 1.285 33.772 32.500 -0.021 0.000 0.903 280 K HN -0.118 nan 8.250 nan 0.000 0.549 281 S N 1.790 117.504 115.700 0.024 0.000 2.537 281 S HA 0.459 4.929 4.470 -0.000 0.000 0.301 281 S C -2.737 171.948 174.600 0.142 0.000 1.092 281 S CA -1.862 56.373 58.200 0.058 0.000 1.048 281 S CB 1.231 64.437 63.200 0.010 0.000 1.053 281 S HN -0.082 nan 8.310 nan 0.000 0.501 282 P HA 0.285 nan 4.420 nan 0.000 0.301 282 P C 0.485 177.962 177.300 0.295 0.000 1.337 282 P CA -0.669 62.544 63.100 0.189 0.000 0.889 282 P CB 1.514 33.295 31.700 0.135 0.000 1.050 283 L N 3.748 125.080 121.223 0.182 0.000 2.187 283 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 283 L C 2.101 179.109 176.870 0.229 0.000 1.100 283 L CA 2.756 57.656 54.840 0.100 0.000 0.765 283 L CB -1.624 40.203 42.059 -0.388 0.000 0.904 283 L HN 0.462 nan 8.230 nan 0.000 0.437 284 T N -2.999 111.702 114.554 0.245 0.000 2.897 284 T HA -0.215 4.135 4.350 -0.000 0.000 0.271 284 T C 1.985 176.802 174.700 0.194 0.000 1.084 284 T CA 1.554 63.795 62.100 0.234 0.000 1.123 284 T CB -0.819 68.162 68.868 0.187 0.000 0.865 284 T HN 0.434 nan 8.240 nan 0.000 0.496 285 I N 0.555 121.236 120.570 0.186 0.000 2.194 285 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 285 I C 2.963 179.156 176.117 0.126 0.000 1.093 285 I CA 1.258 62.632 61.300 0.123 0.000 1.355 285 I CB -0.617 37.426 38.000 0.071 0.000 1.046 285 I HN 0.471 nan 8.210 nan 0.000 0.413 286 C N -0.128 119.282 119.300 0.183 0.000 2.564 286 C HA -0.047 4.413 4.460 -0.000 0.000 0.281 286 C C 1.002 176.004 174.990 0.019 0.000 1.314 286 C CA 0.074 59.121 59.018 0.048 0.000 1.706 286 C CB -0.504 27.234 27.740 -0.003 0.000 2.109 286 C HN 0.366 nan 8.230 nan 0.000 0.502 287 Y N 1.891 122.366 120.300 0.292 0.000 2.805 287 Y HA 0.342 4.892 4.550 0.000 0.000 0.339 287 Y C -1.411 174.614 175.900 0.209 0.000 1.012 287 Y CA -2.464 55.819 58.100 0.305 0.000 1.262 287 Y CB 0.416 39.093 38.460 0.361 0.000 1.100 287 Y HN 0.310 nan 8.280 nan 0.000 0.559 288 P HA -0.259 nan 4.420 nan 0.000 0.216 288 P C 1.083 178.483 177.300 0.167 0.000 1.150 288 P CA 1.742 64.954 63.100 0.185 0.000 0.843 288 P CB 0.467 32.244 31.700 0.128 0.000 0.787 289 E N -0.169 120.147 120.200 0.193 0.000 2.478 289 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 289 E C 0.372 177.032 176.600 0.100 0.000 1.046 289 E CA -0.196 56.289 56.400 0.142 0.000 0.870 289 E CB -1.247 28.553 29.700 0.167 0.000 0.818 289 E HN 0.273 nan 8.360 nan 0.000 0.527 290 Y N 1.425 121.686 120.300 -0.064 0.000 2.632 290 Y HA 0.178 4.728 4.550 -0.000 0.000 0.329 290 Y C 0.959 176.758 175.900 -0.169 0.000 1.174 290 Y CA 0.478 58.386 58.100 -0.321 0.000 1.469 290 Y CB 0.817 39.003 38.460 -0.456 0.000 1.242 290 Y HN 0.052 nan 8.280 nan 0.000 0.540 291 A N 4.781 127.173 122.820 -0.714 0.000 2.508 291 A HA 0.394 4.714 4.320 -0.000 0.000 0.250 291 A C 1.076 178.248 177.584 -0.687 0.000 1.208 291 A CA 0.300 52.023 52.037 -0.524 0.000 0.960 291 A CB -0.552 18.297 19.000 -0.251 0.000 1.099 291 A HN 0.910 nan 8.150 nan 0.000 0.542 292 G N -0.072 107.961 108.800 -1.279 0.000 2.651 292 G HA2 0.406 4.366 3.960 -0.000 0.000 0.260 292 G HA3 0.406 4.366 3.960 -0.000 0.000 0.260 292 G C 0.111 174.767 174.900 -0.405 0.000 1.216 292 G CA -0.002 44.682 45.100 -0.693 0.000 0.913 292 G HN 0.218 nan 8.290 nan 0.000 0.535 293 S N -0.100 115.546 115.700 -0.091 0.000 2.572 293 S HA 0.054 4.524 4.470 -0.000 0.000 0.279 293 S C 0.613 175.309 174.600 0.160 0.000 1.341 293 S CA -0.364 57.847 58.200 0.018 0.000 1.043 293 S CB 0.501 63.716 63.200 0.025 0.000 0.887 293 S HN 0.514 nan 8.310 nan 0.000 0.516 294 N N 3.356 122.143 118.700 0.145 0.000 2.968 294 N HA 0.092 4.832 4.740 -0.000 0.000 0.271 294 N C -0.104 175.458 175.510 0.087 0.000 1.174 294 N CA 0.030 53.176 53.050 0.160 0.000 1.096 294 N CB 0.221 38.780 38.487 0.119 0.000 1.403 294 N HN 0.700 nan 8.380 nan 0.000 0.522 295 T N -2.454 112.163 114.554 0.105 0.000 2.924 295 T HA 0.167 4.517 4.350 -0.000 0.000 0.291 295 T C 1.126 175.900 174.700 0.123 0.000 1.045 295 T CA -0.701 61.453 62.100 0.090 0.000 1.015 295 T CB 1.485 70.398 68.868 0.075 0.000 1.103 295 T HN 0.180 nan 8.240 nan 0.000 0.496 296 Y N 1.469 121.762 120.300 -0.013 0.000 2.128 296 Y HA -0.088 4.462 4.550 0.000 0.000 0.284 296 Y C 2.120 178.062 175.900 0.069 0.000 1.154 296 Y CA 2.024 60.140 58.100 0.027 0.000 1.149 296 Y CB -0.649 37.813 38.460 0.004 0.000 0.976 296 Y HN 0.813 nan 8.280 nan 0.000 0.505 297 E N 0.376 120.507 120.200 -0.117 0.000 2.038 297 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 297 E C 2.200 178.741 176.600 -0.099 0.000 1.000 297 E CA 2.099 58.379 56.400 -0.200 0.000 0.803 297 E CB -0.315 29.329 29.700 -0.093 0.000 0.750 297 E HN 0.623 nan 8.360 nan 0.000 0.448 298 E N -0.002 120.215 120.200 0.028 0.000 2.107 298 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 298 E C 2.044 178.770 176.600 0.209 0.000 0.982 298 E CA 0.818 57.299 56.400 0.136 0.000 0.809 298 E CB -0.125 29.687 29.700 0.187 0.000 0.756 298 E HN 0.249 nan 8.360 nan 0.000 0.459 299 A N 1.660 124.572 122.820 0.153 0.000 1.873 299 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 299 A C 2.400 180.073 177.584 0.149 0.000 1.186 299 A CA 1.589 53.654 52.037 0.047 0.000 0.616 299 A CB -0.567 18.459 19.000 0.043 0.000 0.823 299 A HN 0.274 nan 8.150 nan 0.000 0.442 300 A N -0.089 122.814 122.820 0.138 0.000 1.898 300 A HA 0.190 4.510 4.320 -0.000 0.000 0.216 300 A C 2.516 180.112 177.584 0.021 0.000 1.181 300 A CA 2.031 54.039 52.037 -0.050 0.000 0.620 300 A CB -1.071 17.700 19.000 -0.381 0.000 0.819 300 A HN 1.055 nan 8.150 nan 0.000 0.442 301 A N -1.345 121.456 122.820 -0.031 0.000 1.908 301 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 301 A C 2.127 179.750 177.584 0.064 0.000 1.181 301 A CA 1.823 53.874 52.037 0.023 0.000 0.627 301 A CB -0.918 18.085 19.000 0.006 0.000 0.818 301 A HN 0.710 nan 8.150 nan 0.000 0.445 302 Y N 0.559 120.856 120.300 -0.006 0.000 2.081 302 Y HA -0.260 4.290 4.550 0.000 0.000 0.280 302 Y C 2.092 177.921 175.900 -0.119 0.000 1.163 302 Y CA 1.971 60.048 58.100 -0.038 0.000 1.135 302 Y CB -0.382 38.024 38.460 -0.090 0.000 0.970 302 Y HN 0.297 nan 8.280 nan 0.000 0.498 303 I N 0.090 120.609 120.570 -0.086 0.000 2.127 303 I HA -0.399 3.771 4.170 -0.000 0.000 0.241 303 I C 2.636 178.774 176.117 0.035 0.000 1.075 303 I CA 1.975 63.250 61.300 -0.042 0.000 1.334 303 I CB -0.686 37.342 38.000 0.047 0.000 1.040 303 I HN 0.341 nan 8.210 nan 0.000 0.405 304 Q N 0.553 120.365 119.800 0.020 0.000 2.045 304 Q HA -0.280 4.060 4.340 -0.000 0.000 0.206 304 Q C 2.509 178.505 176.000 -0.007 0.000 0.991 304 Q CA 2.745 58.550 55.803 0.002 0.000 0.851 304 Q CB -0.275 28.521 28.738 0.096 0.000 0.911 304 Q HN 0.580 nan 8.270 nan 0.000 0.418 305 C N 0.918 120.169 119.300 -0.083 0.000 2.413 305 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 305 C C 2.711 177.600 174.990 -0.167 0.000 1.248 305 C CA 0.794 59.733 59.018 -0.133 0.000 1.742 305 C CB -0.918 26.705 27.740 -0.196 0.000 2.017 305 C HN 0.627 nan 8.230 nan 0.000 0.481 306 Q N -0.220 119.406 119.800 -0.289 0.000 2.096 306 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 306 Q C 1.934 177.850 176.000 -0.139 0.000 0.982 306 Q CA 1.763 57.391 55.803 -0.290 0.000 0.850 306 Q CB -0.591 27.881 28.738 -0.443 0.000 0.901 306 Q HN 0.724 nan 8.270 nan 0.000 0.422 307 F N 1.194 121.086 119.950 -0.097 0.000 2.128 307 F HA -0.076 4.451 4.527 -0.001 0.000 0.295 307 F C 2.254 178.115 175.800 0.102 0.000 1.100 307 F CA 1.047 59.030 58.000 -0.028 0.000 1.260 307 F CB -0.138 38.703 39.000 -0.265 0.000 1.009 307 F HN 0.124 nan 8.300 nan 0.000 0.476 308 E N -0.401 119.923 120.200 0.207 0.000 2.338 308 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 308 E C 1.250 177.909 176.600 0.099 0.000 1.007 308 E CA 1.065 57.569 56.400 0.173 0.000 0.849 308 E CB -0.255 29.485 29.700 0.068 0.000 0.774 308 E HN 0.356 nan 8.360 nan 0.000 0.506 309 D N 0.682 121.110 120.400 0.046 0.000 2.264 309 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 309 D C 1.656 177.961 176.300 0.008 0.000 0.966 309 D CA 0.553 54.554 54.000 0.001 0.000 0.864 309 D CB 0.092 40.866 40.800 -0.043 0.000 0.933 309 D HN 0.118 nan 8.370 nan 0.000 0.499 310 L N -0.084 121.162 121.223 0.039 0.000 2.275 310 L HA -0.068 4.272 4.340 -0.000 0.000 0.215 310 L C 0.922 177.773 176.870 -0.032 0.000 1.119 310 L CA 0.018 54.862 54.840 0.007 0.000 0.790 310 L CB -0.715 41.369 42.059 0.042 0.000 0.919 310 L HN 0.033 nan 8.230 nan 0.000 0.443 311 N N 1.610 120.304 118.700 -0.010 0.000 2.429 311 N HA -0.075 4.665 4.740 -0.000 0.000 0.271 311 N C 0.580 176.067 175.510 -0.038 0.000 1.272 311 N CA 0.633 53.658 53.050 -0.041 0.000 0.921 311 N CB 0.578 39.062 38.487 -0.006 0.000 1.128 311 N HN 0.118 nan 8.380 nan 0.000 0.481 312 K N 2.732 123.101 120.400 -0.051 0.000 2.444 312 K HA 0.119 4.439 4.320 -0.000 0.000 0.193 312 K C 0.039 176.618 176.600 -0.035 0.000 1.024 312 K CA 0.436 56.699 56.287 -0.041 0.000 1.077 312 K CB 0.438 32.910 32.500 -0.046 0.000 0.833 312 K HN 0.426 nan 8.250 nan 0.000 0.517 313 R N 0.561 121.041 120.500 -0.033 0.000 2.782 313 R HA 0.174 4.514 4.340 -0.000 0.000 0.293 313 R C 0.240 176.527 176.300 -0.021 0.000 1.333 313 R CA -0.175 55.910 56.100 -0.025 0.000 1.479 313 R CB 0.535 30.820 30.300 -0.025 0.000 1.306 313 R HN -0.010 nan 8.270 nan 0.000 0.654 314 K N 0.326 120.714 120.400 -0.020 0.000 2.211 314 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 314 K C 0.266 176.856 176.600 -0.017 0.000 1.047 314 K CA 1.652 57.927 56.287 -0.019 0.000 0.935 314 K CB 0.177 32.666 32.500 -0.018 0.000 0.728 314 K HN 0.305 nan 8.250 nan 0.000 0.452 315 D N -0.462 119.930 120.400 -0.013 0.000 2.213 315 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 315 D C 1.494 177.792 176.300 -0.004 0.000 0.961 315 D CA 0.964 54.959 54.000 -0.008 0.000 0.853 315 D CB 0.242 41.038 40.800 -0.007 0.000 0.967 315 D HN 0.054 nan 8.370 nan 0.000 0.496 316 T N -0.460 114.092 114.554 -0.004 0.000 3.031 316 T HA 0.040 4.390 4.350 -0.000 0.000 0.254 316 T C 0.829 175.535 174.700 0.010 0.000 1.060 316 T CA 0.375 62.477 62.100 0.003 0.000 1.135 316 T CB 0.386 69.253 68.868 -0.001 0.000 0.896 316 T HN -0.066 nan 8.240 nan 0.000 0.472 317 K N 1.490 121.891 120.400 0.001 0.000 2.316 317 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 317 K C -1.221 175.358 176.600 -0.034 0.000 0.934 317 K CA -0.536 55.753 56.287 0.003 0.000 0.802 317 K CB 1.884 34.388 32.500 0.006 0.000 1.171 317 K HN 0.006 nan 8.250 nan 0.000 0.426 318 E N 4.259 124.415 120.200 -0.073 0.000 2.207 318 E HA 0.315 4.665 4.350 -0.000 0.000 0.270 318 E C -0.794 175.569 176.600 -0.396 0.000 0.927 318 E CA -0.913 55.344 56.400 -0.237 0.000 0.799 318 E CB 1.112 30.624 29.700 -0.313 0.000 1.172 318 E HN 0.426 nan 8.360 nan 0.000 0.404 319 I N 3.374 123.712 120.570 -0.387 0.000 2.412 319 I HA 0.218 4.388 4.170 -0.000 0.000 0.296 319 I C -0.798 175.045 176.117 -0.456 0.000 0.987 319 I CA -0.688 60.469 61.300 -0.239 0.000 1.180 319 I CB 0.753 38.779 38.000 0.044 0.000 1.340 319 I HN 0.507 nan 8.210 nan 0.000 0.455 320 Y N 3.490 123.862 120.300 0.119 0.000 2.593 320 Y HA 0.330 4.880 4.550 -0.001 0.000 0.331 320 Y C 0.670 176.635 175.900 0.108 0.000 0.986 320 Y CA -0.585 57.572 58.100 0.095 0.000 1.262 320 Y CB 0.869 39.428 38.460 0.165 0.000 1.098 320 Y HN 0.393 nan 8.280 nan 0.000 0.506 321 T N 3.909 118.478 114.554 0.025 0.000 2.806 321 T HA 0.355 4.705 4.350 -0.000 0.000 0.290 321 T C -0.517 174.089 174.700 -0.158 0.000 0.966 321 T CA -0.558 61.521 62.100 -0.034 0.000 1.060 321 T CB 0.316 69.112 68.868 -0.120 0.000 0.927 321 T HN 0.513 nan 8.240 nan 0.000 0.485 322 H N 1.489 120.548 119.070 -0.017 0.000 2.771 322 H HA 0.299 4.855 4.556 0.000 0.000 0.361 322 H C -1.067 174.113 175.328 -0.248 0.000 1.108 322 H CA -0.674 55.354 56.048 -0.032 0.000 1.201 322 H CB 1.415 31.131 29.762 -0.078 0.000 1.681 322 H HN 0.464 nan 8.280 nan 0.000 0.534 323 F N 2.344 122.302 119.950 0.014 0.000 2.421 323 F HA 0.193 4.720 4.527 -0.001 0.000 0.358 323 F C 1.083 176.838 175.800 -0.074 0.000 1.115 323 F CA -0.211 57.761 58.000 -0.046 0.000 1.160 323 F CB 1.147 40.130 39.000 -0.030 0.000 1.123 323 F HN 0.386 nan 8.300 nan 0.000 0.508 324 T N -0.244 114.279 114.554 -0.052 0.000 2.930 324 T HA 0.524 4.874 4.350 -0.000 0.000 0.290 324 T C -1.094 173.583 174.700 -0.038 0.000 1.052 324 T CA -0.962 61.069 62.100 -0.115 0.000 1.017 324 T CB 1.676 70.322 68.868 -0.371 0.000 1.137 324 T HN 0.643 nan 8.240 nan 0.000 0.511 325 C N 2.026 121.296 119.300 -0.051 0.000 2.437 325 C HA 0.777 5.237 4.460 -0.000 0.000 0.307 325 C C 1.668 176.616 174.990 -0.070 0.000 1.093 325 C CA -0.051 58.944 59.018 -0.037 0.000 1.463 325 C CB -0.997 26.728 27.740 -0.024 0.000 1.926 325 C HN 1.124 nan 8.230 nan 0.000 0.420 326 A N 3.376 126.156 122.820 -0.066 0.000 2.070 326 A HA -0.072 4.248 4.320 -0.000 0.000 0.220 326 A C 2.027 179.551 177.584 -0.101 0.000 1.159 326 A CA 2.276 54.271 52.037 -0.069 0.000 0.656 326 A CB -0.506 18.472 19.000 -0.036 0.000 0.800 326 A HN 1.129 nan 8.150 nan 0.000 0.453 327 T N -2.922 111.562 114.554 -0.116 0.000 3.100 327 T HA 0.057 4.407 4.350 -0.000 0.000 0.253 327 T C 0.389 175.004 174.700 -0.142 0.000 1.118 327 T CA 0.464 62.469 62.100 -0.158 0.000 1.058 327 T CB -0.092 68.651 68.868 -0.208 0.000 0.953 327 T HN 0.288 nan 8.240 nan 0.000 0.515 328 D N 1.634 121.969 120.400 -0.108 0.000 2.428 328 D HA 0.227 4.867 4.640 -0.000 0.000 0.221 328 D C 0.868 177.113 176.300 -0.091 0.000 1.123 328 D CA -0.143 53.804 54.000 -0.088 0.000 0.869 328 D CB 1.317 42.078 40.800 -0.065 0.000 1.032 328 D HN 0.021 nan 8.370 nan 0.000 0.506 329 T N 2.990 117.483 114.554 -0.101 0.000 2.803 329 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 329 T C 1.702 176.348 174.700 -0.090 0.000 1.052 329 T CA 1.127 63.158 62.100 -0.116 0.000 1.136 329 T CB 0.185 68.980 68.868 -0.122 0.000 0.864 329 T HN 0.425 nan 8.240 nan 0.000 0.467 330 K N 1.104 121.470 120.400 -0.056 0.000 2.062 330 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 330 K C 2.327 178.942 176.600 0.026 0.000 1.051 330 K CA 1.138 57.415 56.287 -0.018 0.000 0.941 330 K CB -0.192 32.297 32.500 -0.019 0.000 0.719 330 K HN 0.342 nan 8.250 nan 0.000 0.440 331 N N 0.111 118.811 118.700 0.001 0.000 2.142 331 N HA -0.138 4.601 4.740 -0.000 0.000 0.186 331 N C 1.678 177.223 175.510 0.058 0.000 1.023 331 N CA 1.166 54.235 53.050 0.033 0.000 0.852 331 N CB 0.175 38.648 38.487 -0.023 0.000 0.998 331 N HN 0.004 nan 8.380 nan 0.000 0.424 332 V N 1.273 121.170 119.914 -0.028 0.000 2.427 332 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 332 V C 2.557 178.640 176.094 -0.019 0.000 1.051 332 V CA 1.629 63.894 62.300 -0.058 0.000 1.048 332 V CB -0.694 31.062 31.823 -0.112 0.000 0.666 332 V HN 0.411 nan 8.190 nan 0.000 0.456 333 Q N -0.354 119.423 119.800 -0.038 0.000 1.993 333 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 333 Q C 2.169 178.210 176.000 0.067 0.000 0.984 333 Q CA 2.368 58.143 55.803 -0.046 0.000 0.837 333 Q CB -0.329 28.378 28.738 -0.050 0.000 0.902 333 Q HN 0.563 nan 8.270 nan 0.000 0.423 334 F N 0.459 120.405 119.950 -0.008 0.000 2.027 334 F HA -0.295 4.232 4.527 -0.000 0.000 0.297 334 F C 2.014 177.828 175.800 0.023 0.000 1.129 334 F CA 1.929 59.944 58.000 0.024 0.000 1.195 334 F CB -0.740 38.266 39.000 0.009 0.000 0.960 334 F HN -0.035 nan 8.300 nan 0.000 0.485 335 V N -0.072 119.848 119.914 0.009 0.000 2.324 335 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 335 V C 2.256 178.231 176.094 -0.198 0.000 1.060 335 V CA 2.243 64.412 62.300 -0.218 0.000 1.042 335 V CB -0.965 30.684 31.823 -0.289 0.000 0.650 335 V HN 0.472 nan 8.190 nan 0.000 0.450 336 F N 0.747 120.620 119.950 -0.128 0.000 2.234 336 F HA -0.138 4.389 4.527 0.001 0.000 0.299 336 F C 2.292 178.153 175.800 0.102 0.000 1.087 336 F CA 1.792 59.785 58.000 -0.011 0.000 1.340 336 F CB -0.303 38.658 39.000 -0.066 0.000 1.031 336 F HN 0.243 nan 8.300 nan 0.000 0.500 337 D N 0.020 120.475 120.400 0.091 0.000 2.117 337 D HA -0.184 4.455 4.640 -0.000 0.000 0.197 337 D C 2.214 178.484 176.300 -0.050 0.000 0.987 337 D CA 1.270 55.398 54.000 0.213 0.000 0.829 337 D CB 0.046 40.933 40.800 0.144 0.000 0.961 337 D HN 0.363 nan 8.370 nan 0.000 0.460 338 A N 0.583 123.279 122.820 -0.206 0.000 1.855 338 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 338 A C 2.613 180.122 177.584 -0.125 0.000 1.191 338 A CA 1.274 53.205 52.037 -0.177 0.000 0.613 338 A CB -0.927 17.959 19.000 -0.190 0.000 0.829 338 A HN 0.194 nan 8.150 nan 0.000 0.442 339 V N 0.016 119.816 119.914 -0.190 0.000 2.324 339 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 339 V C 2.767 178.723 176.094 -0.230 0.000 1.060 339 V CA 2.570 64.765 62.300 -0.175 0.000 1.042 339 V CB -1.183 30.516 31.823 -0.207 0.000 0.650 339 V HN 0.638 nan 8.190 nan 0.000 0.450 340 T N -0.619 113.758 114.554 -0.295 0.000 2.746 340 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 340 T C 1.651 176.278 174.700 -0.121 0.000 1.039 340 T CA 1.651 63.655 62.100 -0.161 0.000 1.142 340 T CB -0.371 68.457 68.868 -0.067 0.000 0.866 340 T HN 0.493 nan 8.240 nan 0.000 0.444 341 D N 0.718 121.043 120.400 -0.125 0.000 2.178 341 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 341 D C 2.213 178.443 176.300 -0.117 0.000 0.980 341 D CA 0.517 54.452 54.000 -0.108 0.000 0.842 341 D CB -0.426 40.322 40.800 -0.086 0.000 0.948 341 D HN 0.198 nan 8.370 nan 0.000 0.472 342 V N 1.261 121.081 119.914 -0.157 0.000 2.343 342 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 342 V C 2.515 178.489 176.094 -0.200 0.000 1.051 342 V CA 1.089 63.242 62.300 -0.244 0.000 1.036 342 V CB -0.318 31.212 31.823 -0.489 0.000 0.654 342 V HN 0.189 nan 8.190 nan 0.000 0.451 343 I N -0.423 120.052 120.570 -0.158 0.000 2.163 343 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 343 I C 2.297 178.358 176.117 -0.093 0.000 1.085 343 I CA 1.873 63.108 61.300 -0.108 0.000 1.347 343 I CB -0.375 37.583 38.000 -0.071 0.000 1.044 343 I HN 0.237 nan 8.210 nan 0.000 0.408 344 I N 0.843 121.356 120.570 -0.094 0.000 2.163 344 I HA -0.336 3.834 4.170 -0.000 0.000 0.243 344 I C 2.682 178.759 176.117 -0.066 0.000 1.085 344 I CA 1.622 62.872 61.300 -0.083 0.000 1.347 344 I CB -0.436 37.512 38.000 -0.088 0.000 1.044 344 I HN 0.244 nan 8.210 nan 0.000 0.408 345 K N 0.683 121.044 120.400 -0.066 0.000 2.148 345 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 345 K C 1.630 178.211 176.600 -0.032 0.000 1.050 345 K CA 1.530 57.790 56.287 -0.045 0.000 0.942 345 K CB 0.074 32.550 32.500 -0.040 0.000 0.724 345 K HN 0.286 nan 8.250 nan 0.000 0.446 346 N N 0.356 119.030 118.700 -0.044 0.000 2.482 346 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 346 N C 0.478 175.983 175.510 -0.010 0.000 1.039 346 N CA 0.944 53.985 53.050 -0.015 0.000 0.884 346 N CB 0.133 38.615 38.487 -0.007 0.000 1.113 346 N HN 0.294 nan 8.380 nan 0.000 0.440 347 N N -0.059 118.624 118.700 -0.027 0.000 2.197 347 N HA 0.149 4.889 4.740 -0.000 0.000 0.201 347 N C 1.247 176.738 175.510 -0.032 0.000 1.148 347 N CA -0.171 52.867 53.050 -0.020 0.000 0.883 347 N CB 0.512 38.989 38.487 -0.018 0.000 1.012 347 N HN -0.080 nan 8.380 nan 0.000 0.507 348 L N 1.579 122.775 121.223 -0.045 0.000 2.051 348 L HA -0.213 4.127 4.340 -0.000 0.000 0.214 348 L C 1.837 178.684 176.870 -0.038 0.000 1.076 348 L CA 1.796 56.605 54.840 -0.051 0.000 0.758 348 L CB -0.168 41.859 42.059 -0.054 0.000 0.890 348 L HN 0.056 nan 8.230 nan 0.000 0.433 349 K N -0.784 119.599 120.400 -0.027 0.000 2.152 349 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 349 K C 1.307 177.895 176.600 -0.019 0.000 1.048 349 K CA 1.507 57.781 56.287 -0.023 0.000 0.933 349 K CB -0.112 32.378 32.500 -0.015 0.000 0.721 349 K HN 0.429 nan 8.250 nan 0.000 0.447 350 D N -0.476 119.919 120.400 -0.010 0.000 2.340 350 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 350 D C -0.232 176.071 176.300 0.005 0.000 1.039 350 D CA 0.323 54.325 54.000 0.003 0.000 0.866 350 D CB 0.046 40.857 40.800 0.019 0.000 0.913 350 D HN 0.124 nan 8.370 nan 0.000 0.523 351 C N 1.793 121.087 119.300 -0.011 0.000 2.325 351 C HA 0.571 5.031 4.460 -0.000 0.000 0.347 351 C C 1.316 176.305 174.990 -0.001 0.000 1.263 351 C CA -0.969 58.050 59.018 0.001 0.000 1.806 351 C CB 0.392 28.109 27.740 -0.039 0.000 2.405 351 C HN 0.183 nan 8.230 nan 0.000 0.537 352 G N 3.051 111.885 108.800 0.057 0.000 2.539 352 G HA2 0.515 4.474 3.960 -0.000 0.000 0.258 352 G HA3 0.515 4.474 3.960 -0.000 0.000 0.258 352 G C -0.673 174.105 174.900 -0.204 0.000 1.202 352 G CA -0.466 44.563 45.100 -0.117 0.000 0.851 352 G HN 0.720 nan 8.290 nan 0.000 0.556 353 L N 0.296 121.227 121.223 -0.486 0.000 2.309 353 L HA 0.593 4.933 4.340 -0.000 0.000 0.282 353 L C -0.637 175.826 176.870 -0.678 0.000 1.036 353 L CA -0.453 54.172 54.840 -0.357 0.000 0.806 353 L CB 1.336 43.256 42.059 -0.232 0.000 1.220 353 L HN 0.392 nan 8.230 nan 0.000 0.429 354 F N 0.000 119.880 119.950 -0.116 0.000 2.286 354 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 354 F CA 0.000 57.941 58.000 -0.099 0.000 1.383 354 F CB 0.000 38.940 39.000 -0.101 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574