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 3hjv_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKFAIVFPGQ GSQAVGXLAD LAEQYAVVKQ TFAEASEVLG YDLWALVQDG DATA SEQUENCE PVEDLNQTFR TQPALLAASV AIWRVWQQLG LEQPAVLAGH SLGEYSALVC DATA SEQUENCE AGVIDFKQAI KLVELRGQLX QQAVPAGTGA XYAIIGLEDE AIAKACADAA DATA SEQUENCE QGEVVSPVNF NSPGQVVIAG QKDAVERAGV LCKEAGAKRA LPLPVSVPSH DATA SEQUENCE CALXKPAADE LAKTLAELEF NAPQIPVINN VDVVAETDPV KIKDALIRQL DATA SEQUENCE YSPVRWTECV EQXSAQGVEK LIEXGPGKVL TGLTKRIVKT LEGVAVNDVA DATA SEQUENCE SLDAVK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.746 174.600 0.243 0.000 1.055 7 S CA 0.000 58.277 58.200 0.128 0.000 1.107 7 S CB 0.000 63.256 63.200 0.094 0.000 0.593 8 K N 1.381 121.890 120.400 0.182 0.000 2.511 8 K HA 0.289 4.609 4.320 -0.000 0.000 0.280 8 K C -0.753 175.988 176.600 0.235 0.000 1.008 8 K CA 0.431 56.818 56.287 0.166 0.000 1.050 8 K CB -0.086 32.451 32.500 0.062 0.000 0.889 8 K HN 0.473 nan 8.250 nan 0.000 0.484 9 F N 1.242 121.220 119.950 0.047 0.000 2.643 9 F HA 0.761 5.288 4.527 -0.000 0.000 0.314 9 F C -1.296 174.525 175.800 0.035 0.000 1.096 9 F CA -1.191 56.836 58.000 0.045 0.000 0.953 9 F CB 1.145 40.189 39.000 0.073 0.000 1.345 9 F HN 0.421 nan 8.300 nan 0.000 0.468 10 A N 1.854 124.746 122.820 0.120 0.000 2.384 10 A HA 0.853 5.173 4.320 -0.000 0.000 0.312 10 A C -1.307 176.341 177.584 0.106 0.000 1.113 10 A CA -0.944 51.092 52.037 -0.002 0.000 0.779 10 A CB 1.270 20.265 19.000 -0.008 0.000 1.307 10 A HN 0.796 nan 8.150 nan 0.000 0.436 11 I N 1.586 122.147 120.570 -0.015 0.000 2.404 11 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 11 I C -0.475 175.476 176.117 -0.278 0.000 0.992 11 I CA -0.869 60.337 61.300 -0.155 0.000 1.149 11 I CB 1.909 39.764 38.000 -0.243 0.000 1.315 11 I HN 0.544 nan 8.210 nan 0.000 0.446 12 V N 2.892 122.620 119.914 -0.310 0.000 2.769 12 V HA 0.625 4.745 4.120 -0.000 0.000 0.312 12 V C -1.078 174.787 176.094 -0.382 0.000 1.061 12 V CA -0.703 61.514 62.300 -0.137 0.000 0.931 12 V CB 1.812 33.801 31.823 0.276 0.000 1.010 12 V HN 0.439 nan 8.190 nan 0.000 0.433 13 F N 4.208 124.220 119.950 0.102 0.000 2.482 13 F HA 0.772 5.299 4.527 -0.000 0.000 0.331 13 F C -2.186 173.606 175.800 -0.013 0.000 1.115 13 F CA -2.367 55.657 58.000 0.040 0.000 0.955 13 F CB 2.317 41.332 39.000 0.024 0.000 1.136 13 F HN 0.396 nan 8.300 nan 0.000 0.452 14 P HA 0.376 nan 4.420 nan 0.000 0.278 14 P C -0.303 177.023 177.300 0.044 0.000 1.258 14 P CA -0.189 62.917 63.100 0.010 0.000 0.811 14 P CB 1.527 33.228 31.700 0.001 0.000 1.063 15 G N -0.275 108.516 108.800 -0.014 0.000 3.107 15 G HA2 0.273 4.233 3.960 -0.000 0.000 0.232 15 G HA3 0.273 4.233 3.960 -0.000 0.000 0.232 15 G C -0.697 174.206 174.900 0.006 0.000 1.339 15 G CA -0.730 44.391 45.100 0.035 0.000 1.033 15 G HN 0.483 nan 8.290 nan 0.000 0.567 16 Q N -0.552 119.264 119.800 0.026 0.000 2.310 16 Q HA 0.311 4.651 4.340 -0.000 0.000 0.315 16 Q C 1.163 177.151 176.000 -0.019 0.000 1.081 16 Q CA 1.476 57.285 55.803 0.011 0.000 0.981 16 Q CB 0.580 29.334 28.738 0.026 0.000 1.184 16 Q HN 1.236 nan 8.270 nan 0.000 0.389 17 G N 1.022 109.812 108.800 -0.017 0.000 2.284 17 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 17 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 17 G C 0.979 175.864 174.900 -0.024 0.000 1.009 17 G CA 0.200 45.283 45.100 -0.028 0.000 0.625 17 G HN 0.528 nan 8.290 nan 0.000 0.501 18 S N 1.769 117.459 115.700 -0.018 0.000 2.522 18 S HA 0.094 4.564 4.470 -0.000 0.000 0.227 18 S C 1.332 175.943 174.600 0.018 0.000 0.986 18 S CA 1.105 59.303 58.200 -0.004 0.000 0.929 18 S CB -0.051 63.149 63.200 0.001 0.000 0.769 18 S HN 0.920 nan 8.310 nan 0.000 0.529 19 Q N 1.699 121.511 119.800 0.020 0.000 2.421 19 Q HA 0.512 4.852 4.340 -0.000 0.000 0.255 19 Q C -0.608 175.396 176.000 0.007 0.000 1.013 19 Q CA 0.019 55.838 55.803 0.028 0.000 0.895 19 Q CB 0.607 29.360 28.738 0.025 0.000 1.271 19 Q HN 0.129 nan 8.270 nan 0.000 0.460 20 A N 2.148 124.969 122.820 0.002 0.000 2.547 20 A HA 0.454 4.774 4.320 -0.000 0.000 0.297 20 A C -0.932 176.624 177.584 -0.047 0.000 1.056 20 A CA -0.786 51.239 52.037 -0.020 0.000 0.688 20 A CB 1.651 20.644 19.000 -0.013 0.000 1.282 20 A HN 0.506 nan 8.150 nan 0.000 0.400 21 V N 2.242 122.117 119.914 -0.064 0.000 2.540 21 V HA 0.457 4.577 4.120 -0.000 0.000 0.297 21 V C 1.223 177.249 176.094 -0.113 0.000 1.024 21 V CA 2.023 64.263 62.300 -0.101 0.000 1.105 21 V CB 0.019 31.787 31.823 -0.092 0.000 0.938 21 V HN 2.430 nan 8.190 nan 0.000 0.482 25 A N 0.111 123.042 122.820 0.186 0.000 1.892 25 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 25 A C 1.880 179.571 177.584 0.178 0.000 1.188 25 A CA 2.610 54.768 52.037 0.202 0.000 0.631 25 A CB -0.471 18.564 19.000 0.058 0.000 0.822 25 A HN 0.518 nan 8.150 nan 0.000 0.447 26 D N -0.331 120.142 120.400 0.121 0.000 2.087 26 D HA -0.151 4.489 4.640 -0.000 0.000 0.192 26 D C 1.856 178.215 176.300 0.098 0.000 0.993 26 D CA 1.610 55.663 54.000 0.088 0.000 0.828 26 D CB -0.289 40.556 40.800 0.076 0.000 0.968 26 D HN 0.399 nan 8.370 nan 0.000 0.448 27 L N 0.032 121.345 121.223 0.149 0.000 2.042 27 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 27 L C 2.591 179.555 176.870 0.156 0.000 1.076 27 L CA 1.299 56.258 54.840 0.198 0.000 0.749 27 L CB -0.567 41.637 42.059 0.242 0.000 0.893 27 L HN 0.131 nan 8.230 nan 0.000 0.432 28 A N -0.855 122.045 122.820 0.133 0.000 2.019 28 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 28 A C 2.034 179.611 177.584 -0.012 0.000 1.164 28 A CA 1.227 53.267 52.037 0.005 0.000 0.644 28 A CB -0.243 18.697 19.000 -0.100 0.000 0.805 28 A HN 0.356 nan 8.150 nan 0.000 0.449 29 E N -0.982 119.232 120.200 0.023 0.000 2.481 29 E HA -0.073 4.277 4.350 -0.000 0.000 0.195 29 E C 1.692 178.237 176.600 -0.091 0.000 1.047 29 E CA 0.695 57.085 56.400 -0.016 0.000 0.867 29 E CB 0.197 29.904 29.700 0.011 0.000 0.858 29 E HN 0.876 nan 8.360 nan 0.000 0.513 30 Q N -0.914 118.790 119.800 -0.160 0.000 2.431 30 Q HA 0.041 4.381 4.340 -0.000 0.000 0.244 30 Q C -0.456 175.211 176.000 -0.555 0.000 0.880 30 Q CA 0.198 55.757 55.803 -0.407 0.000 0.954 30 Q CB 0.667 29.053 28.738 -0.588 0.000 1.105 30 Q HN 0.054 nan 8.270 nan 0.000 0.558 31 Y N -0.613 119.678 120.300 -0.014 0.000 2.326 31 Y HA 0.497 5.047 4.550 -0.000 0.000 0.331 31 Y C 0.586 176.461 175.900 -0.042 0.000 0.962 31 Y CA -0.468 57.619 58.100 -0.021 0.000 1.167 31 Y CB 1.492 39.948 38.460 -0.007 0.000 1.148 31 Y HN 0.100 nan 8.280 nan 0.000 0.463 32 A N 2.019 124.888 122.820 0.081 0.000 1.997 32 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 32 A C 2.168 179.755 177.584 0.005 0.000 1.172 32 A CA 2.328 54.373 52.037 0.014 0.000 0.645 32 A CB -0.712 18.295 19.000 0.011 0.000 0.813 32 A HN 0.693 nan 8.150 nan 0.000 0.454 33 V N -0.303 119.636 119.914 0.041 0.000 2.720 33 V HA -0.171 3.949 4.120 -0.000 0.000 0.256 33 V C 2.336 178.430 176.094 -0.000 0.000 1.082 33 V CA 1.935 64.240 62.300 0.008 0.000 1.101 33 V CB -0.364 31.460 31.823 0.001 0.000 0.693 33 V HN 0.377 nan 8.190 nan 0.000 0.479 34 V N 0.119 120.043 119.914 0.018 0.000 2.237 34 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 34 V C 2.423 178.492 176.094 -0.042 0.000 1.046 34 V CA 2.543 64.861 62.300 0.030 0.000 1.007 34 V CB -0.737 31.102 31.823 0.026 0.000 0.638 34 V HN 0.508 nan 8.190 nan 0.000 0.445 35 K N -0.328 119.909 120.400 -0.271 0.000 2.211 35 K HA -0.204 4.116 4.320 -0.000 0.000 0.203 35 K C 2.262 178.796 176.600 -0.110 0.000 1.050 35 K CA 1.232 57.283 56.287 -0.393 0.000 0.945 35 K CB -0.162 32.006 32.500 -0.553 0.000 0.732 35 K HN 0.504 nan 8.250 nan 0.000 0.451 36 Q N 0.505 120.268 119.800 -0.060 0.000 2.084 36 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 36 Q C 1.541 177.550 176.000 0.014 0.000 0.978 36 Q CA 1.746 57.539 55.803 -0.016 0.000 0.844 36 Q CB 0.076 28.803 28.738 -0.018 0.000 0.898 36 Q HN 0.220 nan 8.270 nan 0.000 0.426 37 T N 0.257 114.805 114.554 -0.011 0.000 2.708 37 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 37 T C 1.300 176.024 174.700 0.039 0.000 1.037 37 T CA 1.378 63.424 62.100 -0.090 0.000 1.146 37 T CB -0.380 68.331 68.868 -0.262 0.000 0.865 37 T HN 0.270 nan 8.240 nan 0.000 0.435 38 F N 1.480 121.457 119.950 0.044 0.000 2.234 38 F HA 0.042 4.569 4.527 -0.000 0.000 0.299 38 F C 2.594 178.453 175.800 0.098 0.000 1.087 38 F CA 0.697 58.774 58.000 0.129 0.000 1.340 38 F CB -0.473 38.628 39.000 0.168 0.000 1.031 38 F HN 0.128 nan 8.300 nan 0.000 0.500 39 A N -0.035 122.905 122.820 0.199 0.000 1.898 39 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 39 A C 2.075 179.719 177.584 0.099 0.000 1.181 39 A CA 1.677 53.787 52.037 0.121 0.000 0.620 39 A CB -0.673 18.366 19.000 0.064 0.000 0.819 39 A HN 0.405 nan 8.150 nan 0.000 0.442 40 E N -0.150 120.127 120.200 0.128 0.000 2.077 40 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 40 E C 2.322 178.966 176.600 0.073 0.000 0.989 40 E CA 1.014 57.496 56.400 0.138 0.000 0.800 40 E CB -0.307 29.549 29.700 0.259 0.000 0.746 40 E HN 0.620 nan 8.360 nan 0.000 0.452 41 A N 0.953 123.828 122.820 0.091 0.000 1.877 41 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 41 A C 2.347 179.861 177.584 -0.117 0.000 1.186 41 A CA 1.751 53.727 52.037 -0.101 0.000 0.620 41 A CB -0.532 18.419 19.000 -0.083 0.000 0.822 41 A HN 0.132 nan 8.150 nan 0.000 0.443 42 S N 0.009 115.681 115.700 -0.047 0.000 2.383 42 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 42 S C 1.907 176.456 174.600 -0.085 0.000 1.030 42 S CA 1.579 59.718 58.200 -0.102 0.000 1.002 42 S CB -0.392 62.813 63.200 0.008 0.000 0.829 42 S HN 0.894 nan 8.310 nan 0.000 0.467 43 E N 1.001 121.180 120.200 -0.035 0.000 2.150 43 E HA -0.096 4.253 4.350 -0.000 0.000 0.193 43 E C 1.723 178.297 176.600 -0.043 0.000 0.985 43 E CA 1.204 57.590 56.400 -0.022 0.000 0.814 43 E CB -0.307 29.393 29.700 0.000 0.000 0.752 43 E HN 0.333 nan 8.360 nan 0.000 0.466 44 V N 1.251 121.118 119.914 -0.078 0.000 2.407 44 V HA -0.155 3.965 4.120 -0.000 0.000 0.245 44 V C 2.326 178.370 176.094 -0.084 0.000 1.041 44 V CA 1.249 63.496 62.300 -0.087 0.000 1.040 44 V CB -0.314 31.424 31.823 -0.140 0.000 0.671 44 V HN 0.303 nan 8.190 nan 0.000 0.455 45 L N 0.193 121.328 121.223 -0.147 0.000 2.270 45 L HA 0.249 4.589 4.340 -0.000 0.000 0.210 45 L C 1.871 178.708 176.870 -0.056 0.000 1.104 45 L CA 1.037 55.776 54.840 -0.167 0.000 0.804 45 L CB -0.573 41.175 42.059 -0.520 0.000 0.937 45 L HN 0.545 nan 8.230 nan 0.000 0.450 46 G N -0.245 108.522 108.800 -0.056 0.000 2.143 46 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.248 46 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.248 46 G C -0.030 174.967 174.900 0.161 0.000 0.991 46 G CA 0.449 45.584 45.100 0.058 0.000 0.689 46 G HN 0.495 nan 8.290 nan 0.000 0.522 47 Y N -2.513 117.823 120.300 0.059 0.000 2.655 47 Y HA 0.729 5.279 4.550 -0.000 0.000 0.336 47 Y C -0.739 175.211 175.900 0.084 0.000 1.154 47 Y CA -1.845 56.293 58.100 0.063 0.000 1.055 47 Y CB 0.811 39.304 38.460 0.055 0.000 1.295 47 Y HN -0.019 nan 8.280 nan 0.000 0.465 48 D N 2.095 122.666 120.400 0.284 0.000 2.402 48 D HA 0.065 4.705 4.640 -0.000 0.000 0.235 48 D C 0.491 176.962 176.300 0.285 0.000 1.226 48 D CA 0.062 54.188 54.000 0.211 0.000 0.918 48 D CB 1.193 42.111 40.800 0.196 0.000 1.043 48 D HN 0.735 nan 8.370 nan 0.000 0.506 49 L N 6.034 127.369 121.223 0.188 0.000 2.093 49 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 49 L C 1.875 178.963 176.870 0.365 0.000 1.085 49 L CA 1.410 56.427 54.840 0.295 0.000 0.755 49 L CB -0.567 41.637 42.059 0.242 0.000 0.904 49 L HN 0.593 nan 8.230 nan 0.000 0.435 50 W N 0.091 121.476 121.300 0.142 0.000 2.358 50 W HA -0.221 4.439 4.660 -0.000 0.000 0.303 50 W C 2.126 178.604 176.519 -0.068 0.000 1.208 50 W CA 1.579 58.856 57.345 -0.113 0.000 1.274 50 W CB -0.068 29.314 29.460 -0.131 0.000 1.138 50 W HN 0.340 nan 8.180 nan 0.000 0.515 51 A N 0.885 123.733 122.820 0.046 0.000 1.902 51 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 51 A C 1.910 179.430 177.584 -0.107 0.000 1.181 51 A CA 1.720 53.722 52.037 -0.059 0.000 0.623 51 A CB -1.188 17.849 19.000 0.062 0.000 0.818 51 A HN 0.340 nan 8.150 nan 0.000 0.443 52 L N 0.040 121.261 121.223 -0.002 0.000 2.017 52 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 52 L C 2.355 179.161 176.870 -0.107 0.000 1.073 52 L CA 2.042 56.873 54.840 -0.016 0.000 0.745 52 L CB -0.602 41.513 42.059 0.094 0.000 0.894 52 L HN 0.149 nan 8.230 nan 0.000 0.432 53 V N -0.415 119.401 119.914 -0.162 0.000 2.427 53 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 53 V C 2.593 178.443 176.094 -0.406 0.000 1.051 53 V CA 1.583 63.729 62.300 -0.256 0.000 1.048 53 V CB -0.647 31.013 31.823 -0.271 0.000 0.666 53 V HN 0.525 nan 8.190 nan 0.000 0.456 54 Q N -0.499 118.949 119.800 -0.587 0.000 2.212 54 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 54 Q C 1.445 177.270 176.000 -0.291 0.000 0.950 54 Q CA 1.158 56.638 55.803 -0.538 0.000 0.863 54 Q CB -0.095 28.210 28.738 -0.722 0.000 0.944 54 Q HN 0.659 nan 8.270 nan 0.000 0.465 55 D N -1.083 119.183 120.400 -0.222 0.000 2.479 55 D HA 0.250 4.890 4.640 -0.000 0.000 0.216 55 D C 0.922 177.160 176.300 -0.103 0.000 1.110 55 D CA 0.852 54.770 54.000 -0.136 0.000 0.841 55 D CB 1.328 42.066 40.800 -0.102 0.000 1.040 55 D HN 0.192 nan 8.370 nan 0.000 0.505 56 G N 1.727 110.463 108.800 -0.107 0.000 2.615 56 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 56 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 56 G C -2.587 172.269 174.900 -0.073 0.000 1.339 56 G CA -1.060 43.990 45.100 -0.084 0.000 0.884 56 G HN 0.021 nan 8.290 nan 0.000 0.559 57 P HA 0.310 nan 4.420 nan 0.000 0.268 57 P C 1.114 178.373 177.300 -0.068 0.000 1.204 57 P CA 0.093 63.155 63.100 -0.063 0.000 0.768 57 P CB 1.357 33.022 31.700 -0.058 0.000 0.842 58 V N 3.216 123.094 119.914 -0.060 0.000 2.490 58 V HA -0.260 3.860 4.120 -0.000 0.000 0.250 58 V C 1.587 177.647 176.094 -0.057 0.000 1.061 58 V CA 2.106 64.371 62.300 -0.058 0.000 1.064 58 V CB -0.793 31.000 31.823 -0.050 0.000 0.670 58 V HN 0.507 nan 8.190 nan 0.000 0.461 59 E N -0.103 120.066 120.200 -0.052 0.000 2.150 59 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 59 E C 1.954 178.515 176.600 -0.065 0.000 0.985 59 E CA 1.493 57.865 56.400 -0.047 0.000 0.814 59 E CB -0.225 29.453 29.700 -0.035 0.000 0.752 59 E HN 0.654 nan 8.360 nan 0.000 0.466 60 D N 0.085 120.433 120.400 -0.086 0.000 2.123 60 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 60 D C 1.953 178.151 176.300 -0.169 0.000 0.976 60 D CA 0.545 54.463 54.000 -0.136 0.000 0.831 60 D CB -0.115 40.593 40.800 -0.155 0.000 0.974 60 D HN 0.098 nan 8.370 nan 0.000 0.469 61 L N 1.724 122.874 121.223 -0.121 0.000 2.127 61 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 61 L C 1.326 178.139 176.870 -0.096 0.000 1.089 61 L CA 1.593 56.373 54.840 -0.100 0.000 0.757 61 L CB -0.571 41.449 42.059 -0.065 0.000 0.899 61 L HN -0.112 nan 8.230 nan 0.000 0.434 62 N N -0.609 118.042 118.700 -0.082 0.000 2.494 62 N HA -0.037 4.703 4.740 -0.000 0.000 0.182 62 N C 0.142 175.616 175.510 -0.061 0.000 1.076 62 N CA 0.257 53.272 53.050 -0.058 0.000 0.908 62 N CB -0.149 38.314 38.487 -0.040 0.000 0.967 62 N HN 0.489 nan 8.380 nan 0.000 0.449 63 Q N 0.212 119.949 119.800 -0.106 0.000 2.311 63 Q HA -0.010 4.330 4.340 -0.000 0.000 0.272 63 Q C 1.192 177.126 176.000 -0.109 0.000 1.012 63 Q CA 0.264 56.014 55.803 -0.089 0.000 0.891 63 Q CB 1.036 29.663 28.738 -0.185 0.000 1.201 63 Q HN 0.085 nan 8.270 nan 0.000 0.391 64 T N 2.321 116.889 114.554 0.023 0.000 2.759 64 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 64 T C 1.370 176.100 174.700 0.050 0.000 1.042 64 T CA 1.690 63.812 62.100 0.036 0.000 1.140 64 T CB -0.179 68.728 68.868 0.065 0.000 0.864 64 T HN 0.598 nan 8.240 nan 0.000 0.455 65 F N 0.375 120.322 119.950 -0.006 0.000 2.604 65 F HA 0.277 4.804 4.527 -0.000 0.000 0.298 65 F C 2.059 177.881 175.800 0.038 0.000 1.131 65 F CA 0.181 58.182 58.000 0.001 0.000 1.457 65 F CB -0.265 38.734 39.000 -0.001 0.000 1.095 65 F HN 0.019 nan 8.300 nan 0.000 0.574 66 R N 0.002 120.180 120.500 -0.536 0.000 2.142 66 R HA 0.088 4.428 4.340 -0.000 0.000 0.204 66 R C 2.046 178.286 176.300 -0.100 0.000 1.059 66 R CA 1.090 57.003 56.100 -0.312 0.000 1.055 66 R CB -0.761 29.266 30.300 -0.455 0.000 0.976 66 R HN 0.199 nan 8.270 nan 0.000 0.483 67 T N 1.996 116.489 114.554 -0.103 0.000 2.720 67 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 67 T C 1.829 176.529 174.700 -0.001 0.000 1.037 67 T CA 1.418 63.501 62.100 -0.029 0.000 1.144 67 T CB -0.104 68.749 68.868 -0.024 0.000 0.864 67 T HN 0.297 nan 8.240 nan 0.000 0.444 68 Q N 0.276 120.066 119.800 -0.015 0.000 2.030 68 Q HA -0.085 4.254 4.340 -0.000 0.000 0.204 68 Q C -0.446 175.537 176.000 -0.029 0.000 0.986 68 Q CA 1.518 57.305 55.803 -0.026 0.000 0.843 68 Q CB -1.032 27.669 28.738 -0.061 0.000 0.904 68 Q HN 0.460 nan 8.270 nan 0.000 0.420 69 P HA -0.112 nan 4.420 nan 0.000 0.219 69 P C 0.860 178.165 177.300 0.008 0.000 1.150 69 P CA 1.718 64.794 63.100 -0.041 0.000 0.814 69 P CB -0.059 31.614 31.700 -0.045 0.000 0.787 70 A N 0.293 123.158 122.820 0.075 0.000 1.883 70 A HA -0.151 4.168 4.320 -0.000 0.000 0.217 70 A C 2.395 180.081 177.584 0.171 0.000 1.186 70 A CA 1.489 53.636 52.037 0.183 0.000 0.624 70 A CB -1.644 17.466 19.000 0.182 0.000 0.822 70 A HN 0.123 nan 8.150 nan 0.000 0.444 71 L N -1.190 120.097 121.223 0.108 0.000 2.093 71 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 71 L C 2.550 179.473 176.870 0.087 0.000 1.085 71 L CA 0.988 55.895 54.840 0.110 0.000 0.755 71 L CB -0.459 41.649 42.059 0.081 0.000 0.904 71 L HN 0.481 nan 8.230 nan 0.000 0.435 72 L N 0.303 121.552 121.223 0.043 0.000 2.017 72 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 72 L C 2.652 179.568 176.870 0.076 0.000 1.073 72 L CA 2.085 56.948 54.840 0.037 0.000 0.745 72 L CB -0.717 41.344 42.059 0.003 0.000 0.894 72 L HN 0.139 nan 8.230 nan 0.000 0.432 73 A N -0.384 122.442 122.820 0.009 0.000 1.908 73 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 73 A C 2.467 179.862 177.584 -0.315 0.000 1.181 73 A CA 2.089 53.989 52.037 -0.229 0.000 0.627 73 A CB -1.293 17.252 19.000 -0.758 0.000 0.818 73 A HN 0.623 nan 8.150 nan 0.000 0.445 74 A N -0.749 122.073 122.820 0.003 0.000 1.883 74 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 74 A C 2.482 180.194 177.584 0.214 0.000 1.186 74 A CA 2.220 54.440 52.037 0.306 0.000 0.624 74 A CB -0.944 18.281 19.000 0.376 0.000 0.822 74 A HN 0.457 nan 8.150 nan 0.000 0.444 75 S N -0.703 115.100 115.700 0.172 0.000 2.368 75 S HA -0.095 4.374 4.470 -0.000 0.000 0.224 75 S C 1.882 176.593 174.600 0.185 0.000 1.029 75 S CA 1.324 59.666 58.200 0.236 0.000 0.988 75 S CB -0.351 63.014 63.200 0.275 0.000 0.838 75 S HN 0.326 nan 8.310 nan 0.000 0.462 76 V N 1.980 121.904 119.914 0.016 0.000 2.427 76 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 76 V C 2.588 178.670 176.094 -0.021 0.000 1.051 76 V CA 1.517 63.770 62.300 -0.078 0.000 1.048 76 V CB -1.157 30.463 31.823 -0.339 0.000 0.666 76 V HN 0.516 nan 8.190 nan 0.000 0.456 77 A N 0.258 123.055 122.820 -0.038 0.000 1.883 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 77 A C 2.161 179.822 177.584 0.127 0.000 1.186 77 A CA 2.125 54.184 52.037 0.036 0.000 0.624 77 A CB -0.553 18.548 19.000 0.167 0.000 0.822 77 A HN 0.518 nan 8.150 nan 0.000 0.444 78 I N -1.788 118.901 120.570 0.199 0.000 2.252 78 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 78 I C 2.511 178.783 176.117 0.259 0.000 1.102 78 I CA 1.273 62.708 61.300 0.224 0.000 1.385 78 I CB -0.381 37.772 38.000 0.254 0.000 1.064 78 I HN 0.722 nan 8.210 nan 0.000 0.414 79 W N 2.728 124.083 121.300 0.091 0.000 2.338 79 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 79 W C 2.500 179.068 176.519 0.081 0.000 1.212 79 W CA 1.534 58.919 57.345 0.066 0.000 1.264 79 W CB -0.237 29.238 29.460 0.024 0.000 1.142 79 W HN 0.096 nan 8.180 nan 0.000 0.512 80 R N -0.183 120.403 120.500 0.143 0.000 2.096 80 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 80 R C 2.132 178.395 176.300 -0.062 0.000 1.127 80 R CA 1.759 57.864 56.100 0.010 0.000 0.968 80 R CB -0.802 29.503 30.300 0.009 0.000 0.861 80 R HN 0.079 nan 8.270 nan 0.000 0.440 81 V N 0.429 120.312 119.914 -0.052 0.000 2.343 81 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 81 V C 2.036 178.030 176.094 -0.165 0.000 1.051 81 V CA 1.488 63.671 62.300 -0.194 0.000 1.036 81 V CB -0.624 31.045 31.823 -0.257 0.000 0.654 81 V HN 0.556 nan 8.190 nan 0.000 0.451 82 W N 0.883 122.019 121.300 -0.273 0.000 2.321 82 W HA -0.216 4.444 4.660 -0.000 0.000 0.306 82 W C 2.349 178.660 176.519 -0.347 0.000 1.217 82 W CA 2.092 59.258 57.345 -0.297 0.000 1.257 82 W CB -0.343 28.926 29.460 -0.318 0.000 1.145 82 W HN 0.301 nan 8.180 nan 0.000 0.509 83 Q N 0.096 119.841 119.800 -0.092 0.000 2.083 83 Q HA -0.235 4.105 4.340 -0.000 0.000 0.198 83 Q C 2.164 178.086 176.000 -0.131 0.000 0.969 83 Q CA 1.823 57.539 55.803 -0.146 0.000 0.838 83 Q CB -0.931 27.676 28.738 -0.218 0.000 0.900 83 Q HN 0.557 nan 8.270 nan 0.000 0.436 84 Q N 0.447 120.164 119.800 -0.138 0.000 2.096 84 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 84 Q C 1.915 177.827 176.000 -0.147 0.000 0.982 84 Q CA 0.931 56.658 55.803 -0.127 0.000 0.850 84 Q CB 0.001 28.657 28.738 -0.137 0.000 0.901 84 Q HN 0.329 nan 8.270 nan 0.000 0.422 85 L N -0.625 120.468 121.223 -0.217 0.000 2.552 85 L HA 0.081 4.421 4.340 -0.000 0.000 0.227 85 L C 1.162 177.904 176.870 -0.213 0.000 1.146 85 L CA 0.486 55.192 54.840 -0.222 0.000 0.858 85 L CB -0.178 41.702 42.059 -0.299 0.000 0.969 85 L HN 0.567 nan 8.230 nan 0.000 0.451 86 G N 0.436 109.114 108.800 -0.204 0.000 2.198 86 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 86 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 86 G C -0.058 174.702 174.900 -0.234 0.000 1.042 86 G CA -0.352 44.648 45.100 -0.168 0.000 0.791 86 G HN 0.079 nan 8.290 nan 0.000 0.502 87 L N 0.416 121.377 121.223 -0.436 0.000 2.452 87 L HA 0.413 4.753 4.340 -0.000 0.000 0.267 87 L C 1.163 177.910 176.870 -0.206 0.000 1.188 87 L CA -0.437 54.018 54.840 -0.641 0.000 0.821 87 L CB 0.537 41.608 42.059 -1.645 0.000 1.102 87 L HN 0.471 nan 8.230 nan 0.000 0.470 88 E N 1.251 121.440 120.200 -0.019 0.000 2.467 88 E HA -0.066 4.284 4.350 -0.000 0.000 0.264 88 E C -0.537 176.406 176.600 0.572 0.000 1.020 88 E CA -0.385 56.182 56.400 0.279 0.000 0.945 88 E CB 0.540 30.442 29.700 0.337 0.000 0.942 88 E HN 0.331 nan 8.360 nan 0.000 0.449 89 Q N 4.259 124.256 119.800 0.327 0.000 2.313 89 Q HA 0.187 4.527 4.340 -0.000 0.000 0.266 89 Q C -2.003 173.970 176.000 -0.046 0.000 0.989 89 Q CA -1.614 54.314 55.803 0.208 0.000 0.890 89 Q CB 0.874 29.674 28.738 0.104 0.000 1.200 89 Q HN 0.476 nan 8.270 nan 0.000 0.396 90 P HA 0.098 nan 4.420 nan 0.000 0.274 90 P C -0.422 176.633 177.300 -0.408 0.000 1.237 90 P CA -0.040 62.566 63.100 -0.823 0.000 0.793 90 P CB 0.855 32.311 31.700 -0.406 0.000 0.977 91 A N 1.515 124.076 122.820 -0.431 0.000 2.021 91 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 91 A C 0.912 178.420 177.584 -0.126 0.000 1.163 91 A CA 1.108 53.023 52.037 -0.204 0.000 0.676 91 A CB -0.236 18.665 19.000 -0.165 0.000 0.818 91 A HN 0.468 nan 8.150 nan 0.000 0.453 92 V N -0.933 118.904 119.914 -0.129 0.000 3.225 92 V HA 0.529 4.649 4.120 -0.000 0.000 0.293 92 V C -2.013 174.052 176.094 -0.048 0.000 1.405 92 V CA -0.894 61.363 62.300 -0.072 0.000 1.038 92 V CB 2.104 33.889 31.823 -0.065 0.000 1.123 92 V HN 0.278 nan 8.190 nan 0.000 0.447 93 L N 3.819 125.037 121.223 -0.008 0.000 2.333 93 L HA 1.074 5.414 4.340 -0.000 0.000 0.263 93 L C -0.207 176.721 176.870 0.097 0.000 1.014 93 L CA -0.401 54.477 54.840 0.064 0.000 0.820 93 L CB 2.025 44.147 42.059 0.105 0.000 1.352 93 L HN 0.987 nan 8.230 nan 0.000 0.421 94 A N 0.397 123.342 122.820 0.209 0.000 2.601 94 A HA 0.909 5.229 4.320 -0.000 0.000 0.291 94 A C -1.026 176.851 177.584 0.488 0.000 1.075 94 A CA -0.010 52.193 52.037 0.278 0.000 0.671 94 A CB 1.775 20.882 19.000 0.178 0.000 1.277 94 A HN 0.838 nan 8.150 nan 0.000 0.417 95 G N -0.594 108.496 108.800 0.483 0.000 2.692 95 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 95 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 95 G C -1.663 173.336 174.900 0.165 0.000 1.423 95 G CA -0.488 44.831 45.100 0.365 0.000 0.843 95 G HN 0.900 nan 8.290 nan 0.000 0.486 96 H N 1.170 120.092 119.070 -0.246 0.000 2.761 96 H HA 0.469 5.025 4.556 -0.000 0.000 0.284 96 H C 1.116 176.397 175.328 -0.079 0.000 1.105 96 H CA 1.129 56.969 56.048 -0.346 0.000 1.352 96 H CB 0.966 30.310 29.762 -0.696 0.000 1.423 96 H HN 0.824 nan 8.280 nan 0.000 0.464 97 S N 3.683 119.356 115.700 -0.045 0.000 4.157 97 S HA -0.292 4.178 4.470 -0.000 0.000 0.552 97 S C 1.744 176.500 174.600 0.260 0.000 1.867 97 S CA 1.248 59.535 58.200 0.145 0.000 4.248 97 S CB -1.264 62.105 63.200 0.280 0.000 0.222 97 S HN 0.619 nan 8.310 nan 0.000 0.457 98 L N 2.684 124.046 121.223 0.232 0.000 2.079 98 L HA 0.020 4.360 4.340 -0.000 0.000 0.210 98 L C 2.510 179.519 176.870 0.231 0.000 1.081 98 L CA 3.091 58.053 54.840 0.203 0.000 0.752 98 L CB -2.086 40.021 42.059 0.080 0.000 0.896 98 L HN 0.830 nan 8.230 nan 0.000 0.433 99 G N -0.385 108.520 108.800 0.175 0.000 2.462 99 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.220 99 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.220 99 G C 1.449 176.430 174.900 0.136 0.000 1.121 99 G CA 0.833 46.035 45.100 0.170 0.000 0.758 99 G HN 0.620 nan 8.290 nan 0.000 0.559 100 E N -0.631 119.652 120.200 0.139 0.000 2.110 100 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 100 E C 1.965 178.492 176.600 -0.121 0.000 0.988 100 E CA 0.745 57.156 56.400 0.018 0.000 0.804 100 E CB -0.222 29.460 29.700 -0.030 0.000 0.745 100 E HN 0.661 nan 8.360 nan 0.000 0.458 101 Y N 0.322 120.576 120.300 -0.077 0.000 2.200 101 Y HA -0.170 4.380 4.550 -0.000 0.000 0.290 101 Y C 2.761 178.511 175.900 -0.249 0.000 1.137 101 Y CA 1.297 59.321 58.100 -0.127 0.000 1.163 101 Y CB -0.178 38.239 38.460 -0.072 0.000 0.988 101 Y HN 0.039 nan 8.280 nan 0.000 0.518 102 S N 0.075 115.677 115.700 -0.163 0.000 2.359 102 S HA -0.277 4.193 4.470 -0.000 0.000 0.224 102 S C 2.357 176.391 174.600 -0.943 0.000 1.035 102 S CA 1.109 58.993 58.200 -0.527 0.000 1.018 102 S CB -0.788 62.053 63.200 -0.599 0.000 0.876 102 S HN 0.534 nan 8.310 nan 0.000 0.448 103 A N 1.507 123.824 122.820 -0.837 0.000 1.908 103 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 103 A C 2.146 179.465 177.584 -0.442 0.000 1.181 103 A CA 1.309 52.995 52.037 -0.585 0.000 0.627 103 A CB -0.791 18.172 19.000 -0.061 0.000 0.818 103 A HN 0.460 nan 8.150 nan 0.000 0.445 104 L N -0.702 120.305 121.223 -0.360 0.000 2.093 104 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 104 L C 2.494 179.147 176.870 -0.361 0.000 1.085 104 L CA 0.834 55.471 54.840 -0.338 0.000 0.755 104 L CB -0.472 41.372 42.059 -0.359 0.000 0.904 104 L HN 0.252 nan 8.230 nan 0.000 0.435 105 V N -1.023 118.676 119.914 -0.359 0.000 2.307 105 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 105 V C 2.520 178.375 176.094 -0.399 0.000 1.045 105 V CA 1.768 63.891 62.300 -0.295 0.000 1.024 105 V CB -0.420 31.300 31.823 -0.170 0.000 0.651 105 V HN 0.551 nan 8.190 nan 0.000 0.449 106 C N 0.437 119.340 119.300 -0.663 0.000 2.435 106 C HA 0.014 4.474 4.460 -0.000 0.000 0.279 106 C C 2.815 177.381 174.990 -0.707 0.000 1.321 106 C CA 0.568 58.934 59.018 -1.086 0.000 1.752 106 C CB -1.348 25.299 27.740 -1.821 0.000 1.959 106 C HN 0.598 nan 8.230 nan 0.000 0.500 107 A N -0.343 122.202 122.820 -0.459 0.000 2.238 107 A HA 0.418 4.738 4.320 -0.000 0.000 0.208 107 A C 1.806 179.297 177.584 -0.154 0.000 1.177 107 A CA 1.156 53.049 52.037 -0.240 0.000 0.804 107 A CB -0.791 18.090 19.000 -0.199 0.000 0.823 107 A HN 1.205 nan 8.150 nan 0.000 0.482 108 G N -1.776 106.920 108.800 -0.173 0.000 2.143 108 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 108 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 108 G C 0.863 175.681 174.900 -0.137 0.000 0.991 108 G CA 0.534 45.567 45.100 -0.111 0.000 0.689 108 G HN 0.613 nan 8.290 nan 0.000 0.522 109 V N -0.079 119.706 119.914 -0.214 0.000 2.346 109 V HA 0.231 4.351 4.120 -0.000 0.000 0.244 109 V C 1.528 177.367 176.094 -0.425 0.000 1.037 109 V CA 1.888 64.019 62.300 -0.281 0.000 1.029 109 V CB -0.110 31.509 31.823 -0.341 0.000 0.663 109 V HN 0.494 nan 8.190 nan 0.000 0.454 110 I N 0.402 120.695 120.570 -0.462 0.000 2.474 110 I HA 0.348 4.518 4.170 -0.000 0.000 0.294 110 I C -0.533 175.473 176.117 -0.185 0.000 1.005 110 I CA -0.715 60.320 61.300 -0.442 0.000 1.113 110 I CB 1.763 39.439 38.000 -0.540 0.000 1.289 110 I HN 0.053 nan 8.210 nan 0.000 0.436 111 D N 3.299 123.643 120.400 -0.093 0.000 2.455 111 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 111 D C 0.803 177.108 176.300 0.008 0.000 1.138 111 D CA 0.182 54.173 54.000 -0.015 0.000 0.877 111 D CB 0.765 41.566 40.800 0.002 0.000 1.187 111 D HN 0.411 nan 8.370 nan 0.000 0.451 112 F N 3.973 123.872 119.950 -0.084 0.000 2.095 112 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 112 F C 1.821 177.578 175.800 -0.071 0.000 1.104 112 F CA 1.598 59.544 58.000 -0.090 0.000 1.232 112 F CB -0.042 38.907 39.000 -0.085 0.000 0.987 112 F HN 0.415 nan 8.300 nan 0.000 0.475 113 K N -0.221 120.041 120.400 -0.229 0.000 2.057 113 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 113 K C 2.120 178.578 176.600 -0.237 0.000 1.049 113 K CA 1.756 57.855 56.287 -0.313 0.000 0.931 113 K CB -0.352 32.083 32.500 -0.108 0.000 0.714 113 K HN 0.470 nan 8.250 nan 0.000 0.440 114 Q N 0.108 119.833 119.800 -0.126 0.000 2.124 114 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 114 Q C 2.183 178.135 176.000 -0.080 0.000 0.977 114 Q CA 1.351 57.113 55.803 -0.068 0.000 0.850 114 Q CB -0.151 28.587 28.738 -0.001 0.000 0.901 114 Q HN 0.334 nan 8.270 nan 0.000 0.429 115 A N 1.063 123.809 122.820 -0.123 0.000 1.902 115 A HA -0.171 4.148 4.320 -0.000 0.000 0.217 115 A C 2.006 179.480 177.584 -0.183 0.000 1.181 115 A CA 0.992 52.971 52.037 -0.097 0.000 0.623 115 A CB -0.465 18.485 19.000 -0.082 0.000 0.818 115 A HN 0.245 nan 8.150 nan 0.000 0.443 116 I N 0.172 120.531 120.570 -0.352 0.000 2.163 116 I HA -0.246 3.924 4.170 -0.000 0.000 0.243 116 I C 2.456 178.457 176.117 -0.193 0.000 1.085 116 I CA 2.119 63.211 61.300 -0.347 0.000 1.347 116 I CB -0.995 36.689 38.000 -0.528 0.000 1.044 116 I HN 0.506 nan 8.210 nan 0.000 0.408 117 K N 0.853 121.160 120.400 -0.155 0.000 2.057 117 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 117 K C 2.245 178.814 176.600 -0.052 0.000 1.049 117 K CA 1.259 57.498 56.287 -0.080 0.000 0.931 117 K CB -0.169 32.296 32.500 -0.059 0.000 0.714 117 K HN 0.099 nan 8.250 nan 0.000 0.440 118 L N 1.310 122.504 121.223 -0.049 0.000 2.017 118 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 118 L C 2.246 179.055 176.870 -0.102 0.000 1.073 118 L CA 1.782 56.609 54.840 -0.022 0.000 0.745 118 L CB -0.538 41.561 42.059 0.066 0.000 0.894 118 L HN 0.228 nan 8.230 nan 0.000 0.432 119 V N -2.874 116.928 119.914 -0.187 0.000 2.548 119 V HA -0.180 3.939 4.120 -0.000 0.000 0.249 119 V C 2.326 178.351 176.094 -0.114 0.000 1.055 119 V CA 1.676 63.811 62.300 -0.274 0.000 1.065 119 V CB -1.047 30.566 31.823 -0.349 0.000 0.681 119 V HN 0.650 nan 8.190 nan 0.000 0.462 120 E N 0.433 120.605 120.200 -0.046 0.000 2.058 120 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 120 E C 2.111 178.751 176.600 0.067 0.000 0.997 120 E CA 1.904 58.344 56.400 0.066 0.000 0.801 120 E CB -0.221 29.536 29.700 0.095 0.000 0.746 120 E HN 0.583 nan 8.360 nan 0.000 0.450 121 L N 1.521 122.749 121.223 0.009 0.000 2.046 121 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 121 L C 2.542 179.403 176.870 -0.015 0.000 1.077 121 L CA 1.929 56.766 54.840 -0.005 0.000 0.747 121 L CB -0.580 41.474 42.059 -0.009 0.000 0.896 121 L HN 0.060 nan 8.230 nan 0.000 0.432 122 R N -0.640 119.836 120.500 -0.041 0.000 2.096 122 R HA -0.168 4.172 4.340 -0.000 0.000 0.240 122 R C 2.181 178.466 176.300 -0.023 0.000 1.139 122 R CA 1.691 57.760 56.100 -0.051 0.000 0.952 122 R CB -0.917 29.295 30.300 -0.147 0.000 0.854 122 R HN 0.544 nan 8.270 nan 0.000 0.436 123 G N 0.045 108.848 108.800 0.006 0.000 2.418 123 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 123 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 123 G C 1.257 176.202 174.900 0.075 0.000 1.158 123 G CA 0.709 45.853 45.100 0.074 0.000 0.771 123 G HN 0.435 nan 8.290 nan 0.000 0.545 124 Q N -0.329 119.488 119.800 0.028 0.000 2.050 124 Q HA 0.090 4.430 4.340 -0.000 0.000 0.202 124 Q C 1.349 177.309 176.000 -0.067 0.000 0.980 124 Q CA 0.234 55.981 55.803 -0.094 0.000 0.840 124 Q CB -0.209 28.433 28.738 -0.161 0.000 0.898 124 Q HN 0.384 nan 8.270 nan 0.000 0.424 128 Q N -0.781 119.000 119.800 -0.032 0.000 2.319 128 Q HA 0.474 4.814 4.340 -0.000 0.000 0.202 128 Q C 1.342 177.327 176.000 -0.025 0.000 0.896 128 Q CA 0.612 56.395 55.803 -0.035 0.000 0.942 128 Q CB 0.459 29.167 28.738 -0.049 0.000 1.083 128 Q HN 0.249 nan 8.270 nan 0.000 0.510 129 A N 1.583 124.392 122.820 -0.019 0.000 1.892 129 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 129 A C 1.249 178.825 177.584 -0.014 0.000 1.188 129 A CA 1.812 53.839 52.037 -0.016 0.000 0.631 129 A CB -0.588 18.405 19.000 -0.011 0.000 0.822 129 A HN 0.547 nan 8.150 nan 0.000 0.447 130 V N -5.398 114.510 119.914 -0.010 0.000 3.007 130 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 130 V C -3.293 172.797 176.094 -0.006 0.000 1.120 130 V CA -2.881 59.415 62.300 -0.007 0.000 0.980 130 V CB 1.434 33.255 31.823 -0.002 0.000 1.033 130 V HN 0.100 nan 8.190 nan 0.000 0.429 131 P HA 0.385 nan 4.420 nan 0.000 0.268 131 P C -0.094 177.207 177.300 0.001 0.000 1.205 131 P CA 0.297 63.394 63.100 -0.005 0.000 0.771 131 P CB 0.489 32.186 31.700 -0.005 0.000 0.858 132 A N 2.527 125.348 122.820 0.001 0.000 2.511 132 A HA 0.436 4.756 4.320 -0.000 0.000 0.242 132 A C 1.499 179.087 177.584 0.007 0.000 1.069 132 A CA 0.768 52.808 52.037 0.006 0.000 0.763 132 A CB -1.217 17.787 19.000 0.006 0.000 1.001 132 A HN 0.886 nan 8.150 nan 0.000 0.498 133 G N 1.078 109.885 108.800 0.012 0.000 2.194 133 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.236 133 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.236 133 G C 0.918 175.827 174.900 0.015 0.000 0.987 133 G CA 1.167 46.276 45.100 0.014 0.000 0.635 133 G HN 1.978 nan 8.290 nan 0.000 0.520 134 T N -1.624 112.938 114.554 0.013 0.000 3.044 134 T HA 0.546 4.896 4.350 -0.000 0.000 0.250 134 T C 1.234 175.944 174.700 0.016 0.000 1.081 134 T CA 1.288 63.395 62.100 0.012 0.000 1.040 134 T CB 0.982 69.853 68.868 0.006 0.000 0.962 134 T HN 1.457 nan 8.240 nan 0.000 0.506 135 G N 0.054 108.867 108.800 0.022 0.000 2.511 135 G HA2 0.775 4.735 3.960 -0.000 0.000 0.318 135 G HA3 0.775 4.735 3.960 -0.000 0.000 0.318 135 G C -1.034 173.893 174.900 0.045 0.000 1.210 135 G CA -0.547 44.570 45.100 0.029 0.000 0.969 135 G HN 0.643 nan 8.290 nan 0.000 0.484 139 A N 4.278 127.155 122.820 0.095 0.000 2.274 139 A HA 0.810 5.130 4.320 -0.000 0.000 0.309 139 A C -1.034 176.601 177.584 0.086 0.000 1.226 139 A CA -0.418 51.656 52.037 0.061 0.000 0.853 139 A CB 0.132 19.140 19.000 0.014 0.000 1.146 139 A HN 0.436 nan 8.150 nan 0.000 0.518 140 I N 4.007 124.625 120.570 0.079 0.000 2.378 140 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 140 I C -0.570 175.584 176.117 0.061 0.000 0.992 140 I CA -0.586 60.761 61.300 0.080 0.000 1.154 140 I CB 1.237 39.282 38.000 0.075 0.000 1.315 140 I HN 0.358 nan 8.210 nan 0.000 0.448 141 I N 4.139 124.742 120.570 0.056 0.000 2.433 141 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 141 I C 0.970 177.116 176.117 0.049 0.000 1.001 141 I CA -0.428 60.902 61.300 0.050 0.000 1.119 141 I CB 1.152 39.175 38.000 0.039 0.000 1.289 141 I HN 0.874 nan 8.210 nan 0.000 0.438 142 G N 5.323 114.153 108.800 0.050 0.000 2.159 142 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.227 142 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.227 142 G C -0.245 174.683 174.900 0.047 0.000 0.986 142 G CA -0.445 44.682 45.100 0.045 0.000 0.651 142 G HN 0.437 nan 8.290 nan 0.000 0.523 143 L N 0.550 121.807 121.223 0.056 0.000 2.362 143 L HA 0.529 4.869 4.340 -0.000 0.000 0.271 143 L C 0.496 177.409 176.870 0.071 0.000 1.002 143 L CA -1.031 53.843 54.840 0.057 0.000 0.818 143 L CB 1.746 43.839 42.059 0.057 0.000 1.298 143 L HN 0.152 nan 8.230 nan 0.000 0.420 144 E N 0.980 121.218 120.200 0.063 0.000 2.404 144 E HA -0.034 4.316 4.350 -0.000 0.000 0.261 144 E C -0.154 176.503 176.600 0.095 0.000 1.074 144 E CA -0.522 55.919 56.400 0.069 0.000 0.917 144 E CB 0.993 30.719 29.700 0.044 0.000 0.965 144 E HN 0.499 nan 8.360 nan 0.000 0.433 145 D N 2.241 122.711 120.400 0.116 0.000 2.149 145 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 145 D C 1.472 177.852 176.300 0.133 0.000 1.001 145 D CA 1.458 55.569 54.000 0.185 0.000 0.849 145 D CB -0.032 40.815 40.800 0.078 0.000 0.939 145 D HN 0.422 nan 8.370 nan 0.000 0.449 146 E N 0.710 120.950 120.200 0.067 0.000 2.049 146 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 146 E C 2.075 178.709 176.600 0.056 0.000 1.007 146 E CA 1.578 58.007 56.400 0.049 0.000 0.809 146 E CB -0.407 29.308 29.700 0.026 0.000 0.749 146 E HN 0.306 nan 8.360 nan 0.000 0.450 147 A N 0.663 123.516 122.820 0.055 0.000 1.930 147 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 147 A C 2.159 179.775 177.584 0.052 0.000 1.175 147 A CA 1.090 53.155 52.037 0.047 0.000 0.627 147 A CB -0.461 18.564 19.000 0.042 0.000 0.815 147 A HN 0.151 nan 8.150 nan 0.000 0.443 148 I N -0.070 120.545 120.570 0.074 0.000 2.226 148 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 148 I C 2.959 179.116 176.117 0.066 0.000 1.100 148 I CA 1.467 62.810 61.300 0.070 0.000 1.374 148 I CB -1.409 36.649 38.000 0.095 0.000 1.057 148 I HN 0.375 nan 8.210 nan 0.000 0.413 149 A N 0.916 123.791 122.820 0.091 0.000 1.908 149 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 149 A C 2.467 180.080 177.584 0.049 0.000 1.181 149 A CA 1.981 54.067 52.037 0.082 0.000 0.627 149 A CB -0.578 18.479 19.000 0.095 0.000 0.818 149 A HN 0.381 nan 8.150 nan 0.000 0.445 150 K N -0.410 120.015 120.400 0.042 0.000 2.057 150 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 150 K C 2.181 178.792 176.600 0.019 0.000 1.050 150 K CA 1.158 57.462 56.287 0.027 0.000 0.935 150 K CB -0.332 32.182 32.500 0.025 0.000 0.715 150 K HN 0.362 nan 8.250 nan 0.000 0.439 151 A N 0.841 123.671 122.820 0.018 0.000 1.902 151 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 151 A C 2.425 180.006 177.584 -0.006 0.000 1.181 151 A CA 1.743 53.782 52.037 0.004 0.000 0.623 151 A CB -1.043 17.958 19.000 0.002 0.000 0.818 151 A HN 0.569 nan 8.150 nan 0.000 0.443 152 C N -1.090 118.210 119.300 0.001 0.000 2.429 152 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 152 C C 3.319 178.309 174.990 -0.000 0.000 1.262 152 C CA 0.741 59.756 59.018 -0.005 0.000 1.733 152 C CB -1.375 26.369 27.740 0.008 0.000 2.010 152 C HN 0.707 nan 8.230 nan 0.000 0.483 153 A N 0.964 123.790 122.820 0.010 0.000 1.877 153 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 153 A C 1.750 179.336 177.584 0.003 0.000 1.186 153 A CA 2.140 54.183 52.037 0.010 0.000 0.620 153 A CB -0.631 18.378 19.000 0.016 0.000 0.822 153 A HN 0.523 nan 8.150 nan 0.000 0.443 154 D N 0.137 120.538 120.400 0.001 0.000 2.182 154 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 154 D C 2.056 178.350 176.300 -0.010 0.000 0.986 154 D CA 1.515 55.513 54.000 -0.003 0.000 0.847 154 D CB -0.339 40.460 40.800 -0.002 0.000 0.942 154 D HN 0.455 nan 8.370 nan 0.000 0.467 155 A N 0.655 123.465 122.820 -0.017 0.000 2.016 155 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 155 A C 2.260 179.830 177.584 -0.023 0.000 1.162 155 A CA 1.375 53.395 52.037 -0.029 0.000 0.662 155 A CB -0.434 18.537 19.000 -0.049 0.000 0.812 155 A HN 0.190 nan 8.150 nan 0.000 0.450 156 A N -0.697 122.115 122.820 -0.015 0.000 1.873 156 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 156 A C 1.289 178.868 177.584 -0.009 0.000 1.193 156 A CA 1.729 53.760 52.037 -0.010 0.000 0.629 156 A CB -0.691 18.308 19.000 -0.002 0.000 0.826 156 A HN 0.661 nan 8.150 nan 0.000 0.447 157 Q N -2.704 117.091 119.800 -0.007 0.000 2.434 157 Q HA -0.236 4.104 4.340 -0.000 0.000 0.299 157 Q C 0.807 176.805 176.000 -0.004 0.000 1.286 157 Q CA 0.604 56.403 55.803 -0.006 0.000 0.872 157 Q CB -2.352 26.381 28.738 -0.008 0.000 1.193 157 Q HN 1.878 nan 8.270 nan 0.000 0.466 158 G N -1.090 107.708 108.800 -0.003 0.000 2.176 158 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 158 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 158 G C -0.010 174.889 174.900 -0.002 0.000 0.979 158 G CA 0.590 45.689 45.100 -0.002 0.000 0.641 158 G HN 0.448 nan 8.290 nan 0.000 0.530 159 E N -0.829 119.369 120.200 -0.003 0.000 2.243 159 E HA 0.598 4.948 4.350 -0.000 0.000 0.260 159 E C -0.021 176.579 176.600 -0.000 0.000 0.985 159 E CA -0.990 55.408 56.400 -0.003 0.000 0.858 159 E CB 2.218 31.915 29.700 -0.005 0.000 1.210 159 E HN 0.077 nan 8.360 nan 0.000 0.411 160 V N 1.953 121.869 119.914 0.002 0.000 2.470 160 V HA 0.237 4.357 4.120 -0.000 0.000 0.276 160 V C -0.348 175.749 176.094 0.006 0.000 1.040 160 V CA -0.062 62.244 62.300 0.009 0.000 1.008 160 V CB 0.834 32.665 31.823 0.014 0.000 0.990 160 V HN 0.332 nan 8.190 nan 0.000 0.477 161 V N 5.468 125.386 119.914 0.008 0.000 2.789 161 V HA 0.848 4.968 4.120 -0.000 0.000 0.300 161 V C -0.558 175.542 176.094 0.009 0.000 1.184 161 V CA 0.351 62.650 62.300 -0.001 0.000 0.930 161 V CB 2.394 34.203 31.823 -0.023 0.000 1.041 161 V HN 1.116 nan 8.190 nan 0.000 0.430 162 S N 6.162 121.870 115.700 0.012 0.000 2.588 162 S HA 0.795 5.265 4.470 -0.000 0.000 0.269 162 S C -3.427 171.168 174.600 -0.009 0.000 1.157 162 S CA -1.430 56.782 58.200 0.021 0.000 0.824 162 S CB 2.237 65.467 63.200 0.049 0.000 1.126 162 S HN 0.588 nan 8.310 nan 0.000 0.464 163 P HA 0.256 nan 4.420 nan 0.000 0.271 163 P C 0.857 178.033 177.300 -0.207 0.000 1.216 163 P CA -0.340 62.646 63.100 -0.191 0.000 0.771 163 P CB 0.849 32.370 31.700 -0.298 0.000 0.864 164 V N -0.111 119.672 119.914 -0.218 0.000 3.562 164 V HA 0.366 4.486 4.120 -0.000 0.000 0.270 164 V C 0.123 176.113 176.094 -0.174 0.000 1.418 164 V CA 0.363 62.606 62.300 -0.095 0.000 1.033 164 V CB -0.433 31.424 31.823 0.056 0.000 0.820 164 V HN 0.361 nan 8.190 nan 0.000 0.441 165 N N 0.177 118.708 118.700 -0.282 0.000 2.310 165 N HA 0.615 5.355 4.740 -0.000 0.000 0.292 165 N C -2.102 173.192 175.510 -0.359 0.000 1.049 165 N CA -0.445 52.488 53.050 -0.194 0.000 0.849 165 N CB 2.151 40.651 38.487 0.021 0.000 1.532 165 N HN 0.197 nan 8.380 nan 0.000 0.479 166 F N 1.856 121.867 119.950 0.102 0.000 2.311 166 F HA 0.390 4.917 4.527 -0.000 0.000 0.371 166 F C 1.129 177.045 175.800 0.193 0.000 1.083 166 F CA -0.727 57.341 58.000 0.113 0.000 1.113 166 F CB 0.625 39.670 39.000 0.075 0.000 1.349 166 F HN 0.429 nan 8.300 nan 0.000 0.470 167 N N 0.703 119.590 118.700 0.310 0.000 2.387 167 N HA 0.017 4.757 4.740 -0.000 0.000 0.176 167 N C 0.294 176.001 175.510 0.329 0.000 1.022 167 N CA 0.601 53.858 53.050 0.345 0.000 0.883 167 N CB 0.389 38.997 38.487 0.202 0.000 1.019 167 N HN 0.537 nan 8.380 nan 0.000 0.435 168 S N -1.167 114.672 115.700 0.232 0.000 2.587 168 S HA 0.491 4.960 4.470 -0.000 0.000 0.269 168 S C -3.222 171.464 174.600 0.143 0.000 1.154 168 S CA -1.257 57.048 58.200 0.174 0.000 0.824 168 S CB 1.967 65.253 63.200 0.143 0.000 1.118 168 S HN -0.265 nan 8.310 nan 0.000 0.462 169 P HA 0.339 nan 4.420 nan 0.000 0.262 169 P C 1.000 178.351 177.300 0.086 0.000 1.199 169 P CA 1.786 64.938 63.100 0.086 0.000 0.763 169 P CB 0.135 31.868 31.700 0.055 0.000 0.790 170 G N 2.342 111.198 108.800 0.094 0.000 2.159 170 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.256 170 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.256 170 G C 0.067 175.017 174.900 0.083 0.000 0.977 170 G CA -0.088 45.061 45.100 0.081 0.000 0.652 170 G HN 0.634 nan 8.290 nan 0.000 0.531 171 Q N 0.058 119.920 119.800 0.103 0.000 2.533 171 Q HA 0.579 4.919 4.340 -0.000 0.000 0.251 171 Q C -1.182 174.877 176.000 0.098 0.000 0.966 171 Q CA -0.536 55.321 55.803 0.090 0.000 0.714 171 Q CB 1.749 30.539 28.738 0.087 0.000 1.284 171 Q HN 0.264 nan 8.270 nan 0.000 0.478 172 V N 3.267 123.219 119.914 0.064 0.000 2.656 172 V HA 0.542 4.662 4.120 -0.000 0.000 0.307 172 V C -0.385 175.696 176.094 -0.023 0.000 1.051 172 V CA -0.769 61.531 62.300 -0.001 0.000 0.893 172 V CB 2.129 33.958 31.823 0.010 0.000 0.999 172 V HN 0.495 nan 8.190 nan 0.000 0.426 173 V N 5.526 125.396 119.914 -0.073 0.000 2.483 173 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 173 V C -0.138 175.919 176.094 -0.062 0.000 1.035 173 V CA -0.495 61.789 62.300 -0.027 0.000 0.896 173 V CB 1.661 33.484 31.823 0.000 0.000 0.986 173 V HN 0.812 nan 8.190 nan 0.000 0.447 174 I N 1.669 122.242 120.570 0.004 0.000 2.740 174 I HA 1.058 5.228 4.170 -0.000 0.000 0.303 174 I C -0.268 175.870 176.117 0.036 0.000 1.044 174 I CA -0.677 60.619 61.300 -0.007 0.000 1.064 174 I CB 2.180 40.171 38.000 -0.015 0.000 1.249 174 I HN 0.692 nan 8.210 nan 0.000 0.433 175 A N 2.741 125.577 122.820 0.025 0.000 2.588 175 A HA 1.032 5.352 4.320 -0.000 0.000 0.290 175 A C -0.268 177.333 177.584 0.028 0.000 1.136 175 A CA -0.141 51.922 52.037 0.044 0.000 0.681 175 A CB 1.117 20.154 19.000 0.061 0.000 1.282 175 A HN 1.806 nan 8.150 nan 0.000 0.421 176 G N -0.899 107.919 108.800 0.030 0.000 2.334 176 G HA2 0.389 4.349 3.960 -0.000 0.000 0.249 176 G HA3 0.389 4.349 3.960 -0.000 0.000 0.249 176 G C -0.980 173.929 174.900 0.016 0.000 1.327 176 G CA -0.051 45.061 45.100 0.021 0.000 0.979 176 G HN 0.992 nan 8.290 nan 0.000 0.471 177 Q N 0.825 120.629 119.800 0.006 0.000 2.330 177 Q HA 0.108 4.448 4.340 -0.000 0.000 0.279 177 Q C 1.614 177.615 176.000 0.003 0.000 1.024 177 Q CA 0.574 56.379 55.803 0.004 0.000 0.900 177 Q CB 1.212 29.949 28.738 -0.001 0.000 1.221 177 Q HN 0.724 nan 8.270 nan 0.000 0.396 178 K N 3.964 124.372 120.400 0.013 0.000 2.015 178 K HA -0.256 4.064 4.320 -0.000 0.000 0.216 178 K C 0.934 177.539 176.600 0.007 0.000 1.052 178 K CA 2.368 58.669 56.287 0.023 0.000 0.937 178 K CB 0.080 32.597 32.500 0.029 0.000 0.719 178 K HN 0.630 nan 8.250 nan 0.000 0.446 179 D N 0.050 120.450 120.400 -0.001 0.000 2.097 179 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 179 D C 1.912 178.190 176.300 -0.038 0.000 0.989 179 D CA 1.484 55.477 54.000 -0.011 0.000 0.827 179 D CB -0.369 40.427 40.800 -0.007 0.000 0.966 179 D HN 0.442 nan 8.370 nan 0.000 0.456 180 A N 0.920 123.718 122.820 -0.036 0.000 1.908 180 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 180 A C 2.590 180.117 177.584 -0.094 0.000 1.181 180 A CA 1.338 53.345 52.037 -0.050 0.000 0.627 180 A CB -0.795 18.186 19.000 -0.032 0.000 0.818 180 A HN 0.151 nan 8.150 nan 0.000 0.445 181 V N 0.063 119.912 119.914 -0.108 0.000 2.343 181 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 181 V C 2.385 178.225 176.094 -0.424 0.000 1.051 181 V CA 2.288 64.463 62.300 -0.208 0.000 1.036 181 V CB -0.872 30.883 31.823 -0.113 0.000 0.654 181 V HN 0.652 nan 8.190 nan 0.000 0.451 182 E N -0.162 119.871 120.200 -0.278 0.000 2.077 182 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 182 E C 2.479 178.947 176.600 -0.220 0.000 0.989 182 E CA 1.069 57.305 56.400 -0.273 0.000 0.800 182 E CB -0.192 29.489 29.700 -0.032 0.000 0.746 182 E HN 0.525 nan 8.360 nan 0.000 0.452 183 R N 0.459 120.874 120.500 -0.141 0.000 2.081 183 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 183 R C 2.400 178.627 176.300 -0.121 0.000 1.131 183 R CA 1.128 57.170 56.100 -0.096 0.000 0.960 183 R CB -0.331 29.932 30.300 -0.062 0.000 0.856 183 R HN 0.116 nan 8.270 nan 0.000 0.436 184 A N 0.772 123.492 122.820 -0.168 0.000 1.933 184 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 184 A C 2.377 179.856 177.584 -0.175 0.000 1.175 184 A CA 1.757 53.702 52.037 -0.152 0.000 0.628 184 A CB -1.058 17.852 19.000 -0.150 0.000 0.814 184 A HN 0.477 nan 8.150 nan 0.000 0.444 185 G N -0.500 108.099 108.800 -0.335 0.000 2.418 185 G HA2 -0.134 3.825 3.960 -0.000 0.000 0.217 185 G HA3 -0.134 3.825 3.960 -0.000 0.000 0.217 185 G C 1.514 176.394 174.900 -0.033 0.000 1.158 185 G CA 1.292 46.262 45.100 -0.217 0.000 0.771 185 G HN 0.323 nan 8.290 nan 0.000 0.545 186 V N 0.807 120.693 119.914 -0.046 0.000 2.295 186 V HA -0.115 4.005 4.120 -0.000 0.000 0.246 186 V C 2.918 179.009 176.094 -0.004 0.000 1.049 186 V CA 1.495 63.793 62.300 -0.002 0.000 1.024 186 V CB -0.454 31.366 31.823 -0.006 0.000 0.648 186 V HN 0.328 nan 8.190 nan 0.000 0.447 187 L N -0.874 120.336 121.223 -0.022 0.000 2.083 187 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 187 L C 2.607 179.477 176.870 0.000 0.000 1.083 187 L CA 1.524 56.358 54.840 -0.011 0.000 0.752 187 L CB -0.648 41.399 42.059 -0.019 0.000 0.899 187 L HN 0.392 nan 8.230 nan 0.000 0.433 188 C N -0.500 118.800 119.300 -0.000 0.000 2.429 188 C HA -0.126 4.333 4.460 -0.000 0.000 0.277 188 C C 2.819 177.826 174.990 0.029 0.000 1.262 188 C CA 0.414 59.444 59.018 0.019 0.000 1.733 188 C CB -0.652 27.104 27.740 0.027 0.000 2.010 188 C HN 0.405 nan 8.230 nan 0.000 0.483 189 K N 0.890 121.310 120.400 0.033 0.000 2.057 189 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 189 K C 1.816 178.432 176.600 0.026 0.000 1.049 189 K CA 1.264 57.573 56.287 0.036 0.000 0.931 189 K CB -0.561 31.964 32.500 0.042 0.000 0.714 189 K HN 0.539 nan 8.250 nan 0.000 0.440 190 E N 0.494 120.706 120.200 0.020 0.000 2.204 190 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 190 E C 1.723 178.333 176.600 0.016 0.000 0.990 190 E CA 0.874 57.283 56.400 0.016 0.000 0.821 190 E CB -0.130 29.577 29.700 0.012 0.000 0.750 190 E HN 0.268 nan 8.360 nan 0.000 0.477 191 A N -0.151 122.680 122.820 0.018 0.000 2.206 191 A HA 0.267 4.587 4.320 -0.000 0.000 0.211 191 A C 1.623 179.220 177.584 0.023 0.000 1.158 191 A CA 1.137 53.186 52.037 0.020 0.000 0.761 191 A CB -0.024 18.988 19.000 0.021 0.000 0.801 191 A HN 0.285 nan 8.150 nan 0.000 0.473 192 G N -2.342 106.473 108.800 0.024 0.000 2.159 192 G HA2 0.196 4.156 3.960 -0.000 0.000 0.170 192 G HA3 0.196 4.156 3.960 -0.000 0.000 0.170 192 G C 0.348 175.266 174.900 0.030 0.000 1.007 192 G CA 0.016 45.131 45.100 0.025 0.000 0.672 192 G HN 1.463 nan 8.290 nan 0.000 0.507 193 A N 0.257 123.097 122.820 0.034 0.000 2.531 193 A HA 0.573 4.893 4.320 -0.000 0.000 0.236 193 A C 1.410 179.016 177.584 0.037 0.000 1.062 193 A CA 1.286 53.347 52.037 0.040 0.000 0.760 193 A CB 0.287 19.316 19.000 0.048 0.000 0.995 193 A HN 0.419 nan 8.150 nan 0.000 0.501 194 K N 0.927 121.348 120.400 0.036 0.000 2.062 194 K HA -0.042 4.277 4.320 -0.000 0.000 0.205 194 K C 0.347 176.966 176.600 0.032 0.000 1.051 194 K CA 1.122 57.427 56.287 0.031 0.000 0.941 194 K CB 0.008 32.525 32.500 0.028 0.000 0.719 194 K HN 0.714 nan 8.250 nan 0.000 0.440 195 R N -0.793 119.729 120.500 0.038 0.000 2.698 195 R HA 0.497 4.837 4.340 -0.000 0.000 0.275 195 R C -1.635 174.700 176.300 0.059 0.000 1.001 195 R CA -0.603 55.520 56.100 0.038 0.000 0.896 195 R CB 2.270 32.585 30.300 0.024 0.000 1.218 195 R HN -0.001 nan 8.270 nan 0.000 0.462 196 A N 3.786 126.651 122.820 0.075 0.000 2.466 196 A HA 0.477 4.797 4.320 -0.000 0.000 0.291 196 A C -0.851 176.769 177.584 0.059 0.000 1.234 196 A CA -0.641 51.484 52.037 0.146 0.000 0.752 196 A CB 0.526 19.661 19.000 0.225 0.000 1.153 196 A HN 0.546 nan 8.150 nan 0.000 0.458 197 L N 3.547 124.747 121.223 -0.038 0.000 2.280 197 L HA 0.415 4.755 4.340 -0.000 0.000 0.287 197 L C -2.470 174.096 176.870 -0.506 0.000 1.023 197 L CA -2.109 52.612 54.840 -0.199 0.000 0.819 197 L CB 1.818 43.813 42.059 -0.106 0.000 1.212 197 L HN 0.373 nan 8.230 nan 0.000 0.420 198 P HA 0.195 nan 4.420 nan 0.000 0.276 198 P C -0.765 176.304 177.300 -0.385 0.000 1.235 198 P CA -0.020 62.487 63.100 -0.988 0.000 0.772 198 P CB 0.631 31.882 31.700 -0.748 0.000 0.871 199 L N 5.702 126.784 121.223 -0.236 0.000 2.307 199 L HA 0.405 4.745 4.340 -0.000 0.000 0.282 199 L C -1.657 175.176 176.870 -0.062 0.000 1.051 199 L CA -2.152 52.624 54.840 -0.106 0.000 0.804 199 L CB 1.078 43.108 42.059 -0.048 0.000 1.197 199 L HN 0.228 nan 8.230 nan 0.000 0.431 200 P HA 0.123 nan 4.420 nan 0.000 0.256 200 P C -0.906 176.388 177.300 -0.011 0.000 1.688 200 P CA 0.009 63.093 63.100 -0.028 0.000 1.162 200 P CB 0.041 31.723 31.700 -0.029 0.000 1.870 201 V N -0.006 119.909 119.914 0.002 0.000 2.851 201 V HA 0.468 4.588 4.120 -0.000 0.000 0.307 201 V C 0.972 177.079 176.094 0.022 0.000 1.129 201 V CA -0.401 61.907 62.300 0.014 0.000 0.932 201 V CB 1.503 33.339 31.823 0.022 0.000 1.024 201 V HN 0.223 nan 8.190 nan 0.000 0.426 202 S N 2.818 118.531 115.700 0.022 0.000 2.421 202 S HA 0.158 4.628 4.470 -0.000 0.000 0.224 202 S C 0.686 175.300 174.600 0.024 0.000 1.035 202 S CA 0.614 58.827 58.200 0.022 0.000 0.953 202 S CB 0.034 63.246 63.200 0.019 0.000 0.810 202 S HN 0.948 nan 8.310 nan 0.000 0.497 203 V N 5.403 125.331 119.914 0.023 0.000 2.408 203 V HA 0.315 4.435 4.120 -0.000 0.000 0.267 203 V C -2.248 173.860 176.094 0.024 0.000 1.047 203 V CA -1.726 60.585 62.300 0.018 0.000 0.937 203 V CB 0.823 32.654 31.823 0.013 0.000 0.999 203 V HN 0.331 nan 8.190 nan 0.000 0.472 204 P HA 0.199 nan 4.420 nan 0.000 0.231 204 P C 0.014 177.330 177.300 0.026 0.000 1.811 204 P CA -0.153 62.967 63.100 0.035 0.000 1.051 204 P CB 0.197 31.916 31.700 0.033 0.000 1.951 205 S N 1.990 117.700 115.700 0.017 0.000 2.584 205 S HA 0.034 4.504 4.470 -0.000 0.000 0.270 205 S C 0.778 175.397 174.600 0.032 0.000 1.346 205 S CA -0.028 58.139 58.200 -0.055 0.000 1.018 205 S CB -0.419 62.739 63.200 -0.070 0.000 0.899 205 S HN 0.520 nan 8.310 nan 0.000 0.542 206 H N -2.423 116.684 119.070 0.063 0.000 2.861 206 H HA -0.175 4.381 4.556 -0.000 0.000 0.289 206 H C 0.357 175.725 175.328 0.067 0.000 1.176 206 H CA 0.907 56.989 56.048 0.056 0.000 1.146 206 H CB -2.325 27.454 29.762 0.028 0.000 1.330 206 H HN 0.838 nan 8.280 nan 0.000 0.379 207 C N -3.719 115.671 119.300 0.150 0.000 3.108 207 C HA 0.870 5.330 4.460 -0.000 0.000 0.321 207 C C 2.088 177.170 174.990 0.153 0.000 1.357 207 C CA -0.194 58.907 59.018 0.137 0.000 1.562 207 C CB 1.410 29.201 27.740 0.087 0.000 2.003 207 C HN 0.337 nan 8.230 nan 0.000 0.460 208 A N 0.386 123.282 122.820 0.127 0.000 2.076 208 A HA 0.113 4.433 4.320 -0.000 0.000 0.220 208 A C 1.109 178.702 177.584 0.016 0.000 1.160 208 A CA 1.017 53.102 52.037 0.080 0.000 0.653 208 A CB -0.845 18.182 19.000 0.045 0.000 0.801 208 A HN 0.787 nan 8.150 nan 0.000 0.455 212 P HA -0.190 nan 4.420 nan 0.000 0.216 212 P C 1.046 178.329 177.300 -0.028 0.000 1.150 212 P CA 2.194 65.258 63.100 -0.059 0.000 0.843 212 P CB 0.030 31.701 31.700 -0.048 0.000 0.787 213 A N -0.167 122.646 122.820 -0.012 0.000 1.933 213 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 213 A C 2.328 179.930 177.584 0.030 0.000 1.175 213 A CA 2.000 54.040 52.037 0.005 0.000 0.628 213 A CB -1.543 17.461 19.000 0.007 0.000 0.814 213 A HN 0.203 nan 8.150 nan 0.000 0.444 214 A N 0.109 122.968 122.820 0.065 0.000 1.933 214 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 214 A C 1.729 179.360 177.584 0.078 0.000 1.175 214 A CA 1.832 53.945 52.037 0.125 0.000 0.628 214 A CB -0.554 18.630 19.000 0.307 0.000 0.814 214 A HN 0.453 nan 8.150 nan 0.000 0.444 215 D N -0.067 120.350 120.400 0.029 0.000 2.144 215 D HA -0.124 4.516 4.640 -0.000 0.000 0.199 215 D C 1.891 178.195 176.300 0.007 0.000 0.984 215 D CA 1.214 55.220 54.000 0.009 0.000 0.834 215 D CB -0.227 40.559 40.800 -0.022 0.000 0.955 215 D HN 0.427 nan 8.370 nan 0.000 0.465 216 E N 0.379 120.582 120.200 0.005 0.000 2.072 216 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 216 E C 2.243 178.848 176.600 0.009 0.000 0.985 216 E CA 0.153 56.554 56.400 0.001 0.000 0.801 216 E CB -0.461 29.235 29.700 -0.006 0.000 0.750 216 E HN 0.216 nan 8.360 nan 0.000 0.452 217 L N 1.125 122.362 121.223 0.023 0.000 2.127 217 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 217 L C 2.182 179.068 176.870 0.027 0.000 1.089 217 L CA 1.818 56.678 54.840 0.034 0.000 0.757 217 L CB -0.661 41.435 42.059 0.061 0.000 0.899 217 L HN 0.052 nan 8.230 nan 0.000 0.434 218 A N -0.665 122.168 122.820 0.023 0.000 1.940 218 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 218 A C 2.306 179.880 177.584 -0.016 0.000 1.176 218 A CA 1.992 54.029 52.037 0.001 0.000 0.631 218 A CB -0.499 18.505 19.000 0.008 0.000 0.814 218 A HN 0.530 nan 8.150 nan 0.000 0.446 219 K N -1.051 119.343 120.400 -0.009 0.000 2.097 219 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 219 K C 1.990 178.582 176.600 -0.014 0.000 1.049 219 K CA 1.718 57.997 56.287 -0.013 0.000 0.933 219 K CB -0.349 32.146 32.500 -0.010 0.000 0.717 219 K HN 0.456 nan 8.250 nan 0.000 0.442 220 T N 1.747 116.297 114.554 -0.006 0.000 2.896 220 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 220 T C 1.798 176.495 174.700 -0.005 0.000 1.050 220 T CA 0.652 62.752 62.100 0.001 0.000 1.140 220 T CB -0.046 68.829 68.868 0.013 0.000 0.877 220 T HN 0.094 nan 8.240 nan 0.000 0.457 221 L N 0.939 122.148 121.223 -0.024 0.000 2.191 221 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 221 L C 2.879 179.667 176.870 -0.138 0.000 1.103 221 L CA 0.890 55.674 54.840 -0.093 0.000 0.769 221 L CB -0.551 41.415 42.059 -0.155 0.000 0.908 221 L HN 0.242 nan 8.230 nan 0.000 0.438 222 A N -0.343 122.424 122.820 -0.089 0.000 2.070 222 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 222 A C 1.977 179.532 177.584 -0.049 0.000 1.159 222 A CA 1.337 53.328 52.037 -0.077 0.000 0.656 222 A CB -0.267 18.703 19.000 -0.050 0.000 0.800 222 A HN 0.496 nan 8.150 nan 0.000 0.453 223 E N -1.375 118.808 120.200 -0.028 0.000 2.474 223 E HA 0.194 4.544 4.350 -0.000 0.000 0.195 223 E C -0.940 175.672 176.600 0.020 0.000 1.039 223 E CA -0.317 56.081 56.400 -0.004 0.000 0.881 223 E CB 0.241 29.942 29.700 0.002 0.000 0.970 223 E HN 0.368 nan 8.360 nan 0.000 0.486 224 L N 1.422 122.664 121.223 0.033 0.000 2.317 224 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 224 L C 0.088 177.054 176.870 0.160 0.000 1.024 224 L CA -0.318 54.592 54.840 0.116 0.000 0.810 224 L CB 1.539 43.734 42.059 0.226 0.000 1.240 224 L HN -0.086 nan 8.230 nan 0.000 0.427 225 E N 2.262 122.569 120.200 0.177 0.000 2.290 225 E HA 0.229 4.579 4.350 -0.000 0.000 0.277 225 E C -1.431 175.393 176.600 0.374 0.000 1.035 225 E CA -0.303 56.212 56.400 0.191 0.000 0.873 225 E CB 0.509 30.272 29.700 0.105 0.000 1.029 225 E HN 0.243 nan 8.360 nan 0.000 0.419 226 F N 3.894 123.836 119.950 -0.012 0.000 2.482 226 F HA 0.302 4.829 4.527 -0.000 0.000 0.331 226 F C 0.533 176.322 175.800 -0.019 0.000 1.115 226 F CA -1.106 56.882 58.000 -0.021 0.000 0.955 226 F CB 1.298 40.281 39.000 -0.028 0.000 1.136 226 F HN 0.458 nan 8.300 nan 0.000 0.452 227 N N 1.013 119.765 118.700 0.087 0.000 2.457 227 N HA 0.797 5.536 4.740 -0.000 0.000 0.290 227 N C -1.041 174.481 175.510 0.021 0.000 1.232 227 N CA -1.111 51.968 53.050 0.049 0.000 0.852 227 N CB 1.889 40.390 38.487 0.023 0.000 1.313 227 N HN 0.571 nan 8.380 nan 0.000 0.522 228 A N 0.685 123.515 122.820 0.017 0.000 2.498 228 A HA 0.267 4.587 4.320 -0.000 0.000 0.239 228 A C -2.125 175.449 177.584 -0.018 0.000 1.068 228 A CA -0.899 51.141 52.037 0.005 0.000 0.766 228 A CB -0.476 18.528 19.000 0.007 0.000 1.003 228 A HN 0.575 nan 8.150 nan 0.000 0.497 229 P HA 0.085 nan 4.420 nan 0.000 0.271 229 P C 0.053 177.337 177.300 -0.028 0.000 1.216 229 P CA -0.001 63.071 63.100 -0.047 0.000 0.776 229 P CB 0.703 32.370 31.700 -0.054 0.000 0.881 230 Q N 1.277 121.062 119.800 -0.026 0.000 2.354 230 Q HA 0.187 4.527 4.340 -0.000 0.000 0.203 230 Q C 0.589 176.594 176.000 0.008 0.000 0.933 230 Q CA 0.842 56.646 55.803 0.001 0.000 0.901 230 Q CB 0.275 29.026 28.738 0.021 0.000 1.007 230 Q HN 0.550 nan 8.270 nan 0.000 0.495 231 I N 1.188 121.752 120.570 -0.011 0.000 2.569 231 I HA 0.275 4.445 4.170 -0.000 0.000 0.290 231 I C -2.501 173.595 176.117 -0.034 0.000 1.088 231 I CA -2.531 58.764 61.300 -0.009 0.000 1.047 231 I CB 2.398 40.405 38.000 0.011 0.000 1.237 231 I HN -0.241 nan 8.210 nan 0.000 0.421 232 P HA 0.055 nan 4.420 nan 0.000 0.266 232 P C -0.973 176.303 177.300 -0.040 0.000 1.195 232 P CA -0.019 63.059 63.100 -0.037 0.000 0.768 232 P CB 0.545 32.223 31.700 -0.036 0.000 0.838 233 V N 5.172 125.062 119.914 -0.041 0.000 2.483 233 V HA 0.330 4.450 4.120 -0.000 0.000 0.297 233 V C 0.238 176.314 176.094 -0.030 0.000 1.027 233 V CA -0.502 61.777 62.300 -0.035 0.000 0.855 233 V CB 1.505 33.293 31.823 -0.059 0.000 0.995 233 V HN 0.385 nan 8.190 nan 0.000 0.424 234 I N 5.408 125.965 120.570 -0.021 0.000 2.352 234 I HA 0.278 4.448 4.170 -0.000 0.000 0.290 234 I C 0.340 176.450 176.117 -0.012 0.000 1.036 234 I CA -0.302 60.979 61.300 -0.031 0.000 1.336 234 I CB 1.150 39.113 38.000 -0.061 0.000 1.407 234 I HN 0.808 nan 8.210 nan 0.000 0.497 235 N N 4.668 123.356 118.700 -0.020 0.000 2.513 235 N HA 0.123 4.863 4.740 -0.000 0.000 0.274 235 N C 0.072 175.582 175.510 0.000 0.000 1.189 235 N CA -0.493 52.550 53.050 -0.012 0.000 0.975 235 N CB 0.414 38.884 38.487 -0.029 0.000 1.157 235 N HN 0.500 nan 8.380 nan 0.000 0.465 236 N N -0.027 118.683 118.700 0.017 0.000 2.244 236 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 236 N C 1.252 176.757 175.510 -0.007 0.000 1.016 236 N CA 0.579 53.641 53.050 0.019 0.000 0.866 236 N CB 0.070 38.546 38.487 -0.018 0.000 0.980 236 N HN 0.357 nan 8.380 nan 0.000 0.430 237 V N 1.210 121.110 119.914 -0.023 0.000 2.379 237 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 237 V C 0.577 176.656 176.094 -0.026 0.000 1.044 237 V CA 1.913 64.193 62.300 -0.033 0.000 1.036 237 V CB -0.026 31.759 31.823 -0.062 0.000 0.664 237 V HN 0.201 nan 8.190 nan 0.000 0.453 238 D N -1.322 119.061 120.400 -0.029 0.000 2.474 238 D HA 0.214 4.854 4.640 -0.000 0.000 0.213 238 D C 0.748 177.027 176.300 -0.036 0.000 1.120 238 D CA 0.741 54.723 54.000 -0.030 0.000 0.836 238 D CB 0.996 41.778 40.800 -0.029 0.000 1.019 238 D HN 0.226 nan 8.370 nan 0.000 0.507 239 V N 0.216 120.107 119.914 -0.038 0.000 5.658 239 V HA -0.215 3.905 4.120 -0.000 0.000 0.312 239 V C -0.042 176.021 176.094 -0.051 0.000 0.480 239 V CA 0.359 62.627 62.300 -0.053 0.000 0.684 239 V CB -2.307 29.475 31.823 -0.068 0.000 0.426 239 V HN 0.010 nan 8.190 nan 0.000 1.241 240 V N -0.165 119.724 119.914 -0.041 0.000 2.628 240 V HA 0.827 4.947 4.120 -0.000 0.000 0.306 240 V C 0.641 176.714 176.094 -0.035 0.000 1.045 240 V CA -0.084 62.194 62.300 -0.037 0.000 0.905 240 V CB 2.058 33.863 31.823 -0.030 0.000 0.997 240 V HN 0.758 nan 8.190 nan 0.000 0.436 241 A N 3.195 125.994 122.820 -0.035 0.000 2.922 241 A HA 0.470 4.790 4.320 -0.000 0.000 0.298 241 A C 0.154 177.722 177.584 -0.026 0.000 1.588 241 A CA -0.117 51.901 52.037 -0.032 0.000 1.288 241 A CB -0.451 18.528 19.000 -0.034 0.000 1.130 241 A HN 0.803 nan 8.150 nan 0.000 0.557 242 E N 1.178 121.365 120.200 -0.023 0.000 2.338 242 E HA 0.319 4.669 4.350 -0.000 0.000 0.272 242 E C 1.194 177.787 176.600 -0.011 0.000 1.029 242 E CA 0.699 57.090 56.400 -0.015 0.000 0.872 242 E CB 0.822 30.515 29.700 -0.012 0.000 1.015 242 E HN 0.532 nan 8.360 nan 0.000 0.417 243 T N 0.022 114.573 114.554 -0.006 0.000 2.985 243 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 243 T C 0.278 174.983 174.700 0.009 0.000 1.021 243 T CA -0.289 61.810 62.100 -0.002 0.000 0.957 243 T CB 0.052 68.916 68.868 -0.005 0.000 1.047 243 T HN 0.348 nan 8.240 nan 0.000 0.511 244 D N 3.186 123.591 120.400 0.009 0.000 2.325 244 D HA 0.246 4.886 4.640 -0.000 0.000 0.251 244 D C -1.711 174.607 176.300 0.031 0.000 1.196 244 D CA -2.388 51.621 54.000 0.014 0.000 0.866 244 D CB 1.907 42.709 40.800 0.004 0.000 1.101 244 D HN 0.006 nan 8.370 nan 0.000 0.476 245 P HA -0.143 nan 4.420 nan 0.000 0.218 245 P C 1.524 178.848 177.300 0.039 0.000 1.148 245 P CA 0.491 63.657 63.100 0.111 0.000 0.822 245 P CB 0.365 32.151 31.700 0.143 0.000 0.784 246 V N 0.068 119.974 119.914 -0.013 0.000 2.427 246 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 246 V C 2.196 178.257 176.094 -0.055 0.000 1.051 246 V CA 1.695 63.957 62.300 -0.064 0.000 1.048 246 V CB -1.003 30.791 31.823 -0.048 0.000 0.666 246 V HN 0.180 nan 8.190 nan 0.000 0.456 247 K N -0.158 120.228 120.400 -0.022 0.000 2.155 247 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 247 K C 2.028 178.622 176.600 -0.010 0.000 1.052 247 K CA 1.155 57.432 56.287 -0.017 0.000 0.948 247 K CB -0.175 32.319 32.500 -0.009 0.000 0.728 247 K HN 0.402 nan 8.250 nan 0.000 0.448 248 I N 1.444 122.026 120.570 0.021 0.000 2.202 248 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 248 I C 2.116 178.260 176.117 0.045 0.000 1.091 248 I CA 1.355 62.693 61.300 0.062 0.000 1.368 248 I CB -0.217 37.878 38.000 0.159 0.000 1.058 248 I HN 0.113 nan 8.210 nan 0.000 0.410 249 K N 0.542 120.901 120.400 -0.068 0.000 2.009 249 K HA -0.274 4.046 4.320 -0.000 0.000 0.210 249 K C 1.807 178.342 176.600 -0.107 0.000 1.049 249 K CA 2.234 58.379 56.287 -0.236 0.000 0.929 249 K CB -0.370 31.847 32.500 -0.471 0.000 0.714 249 K HN 0.230 nan 8.250 nan 0.000 0.440 250 D N 0.386 120.740 120.400 -0.077 0.000 2.149 250 D HA -0.150 4.490 4.640 -0.000 0.000 0.198 250 D C 1.718 177.999 176.300 -0.031 0.000 0.990 250 D CA 1.353 55.330 54.000 -0.040 0.000 0.839 250 D CB 0.027 40.810 40.800 -0.028 0.000 0.948 250 D HN 0.239 nan 8.370 nan 0.000 0.460 251 A N -0.170 122.630 122.820 -0.034 0.000 1.972 251 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 251 A C 2.346 179.903 177.584 -0.045 0.000 1.169 251 A CA 0.889 52.901 52.037 -0.041 0.000 0.635 251 A CB -0.667 18.311 19.000 -0.035 0.000 0.810 251 A HN 0.367 nan 8.150 nan 0.000 0.446 252 L N -0.666 120.537 121.223 -0.035 0.000 2.056 252 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 252 L C 2.461 179.357 176.870 0.043 0.000 1.078 252 L CA 1.038 55.870 54.840 -0.014 0.000 0.749 252 L CB -0.496 41.550 42.059 -0.021 0.000 0.901 252 L HN 0.376 nan 8.230 nan 0.000 0.433 253 I N -0.279 120.309 120.570 0.030 0.000 2.099 253 I HA -0.321 3.849 4.170 -0.000 0.000 0.239 253 I C 2.761 178.882 176.117 0.007 0.000 1.066 253 I CA 1.489 62.829 61.300 0.067 0.000 1.324 253 I CB -0.336 37.709 38.000 0.074 0.000 1.037 253 I HN 0.206 nan 8.210 nan 0.000 0.401 254 R N 0.197 120.625 120.500 -0.119 0.000 2.120 254 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 254 R C 2.279 178.279 176.300 -0.499 0.000 1.123 254 R CA 1.018 56.818 56.100 -0.500 0.000 0.975 254 R CB -0.401 29.720 30.300 -0.299 0.000 0.866 254 R HN 0.482 nan 8.270 nan 0.000 0.446 255 Q N 0.911 120.608 119.800 -0.172 0.000 2.152 255 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 255 Q C 2.004 178.060 176.000 0.093 0.000 0.985 255 Q CA 1.361 57.150 55.803 -0.024 0.000 0.863 255 Q CB -0.027 28.750 28.738 0.065 0.000 0.904 255 Q HN 0.238 nan 8.270 nan 0.000 0.422 256 L N 0.409 121.649 121.223 0.029 0.000 2.131 256 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 256 L C 1.612 178.524 176.870 0.069 0.000 1.092 256 L CA 1.611 56.477 54.840 0.043 0.000 0.759 256 L CB -0.276 41.843 42.059 0.100 0.000 0.903 256 L HN 0.448 nan 8.230 nan 0.000 0.435 257 Y N -3.753 116.590 120.300 0.072 0.000 2.584 257 Y HA 0.600 5.150 4.550 -0.000 0.000 0.254 257 Y C 0.347 176.310 175.900 0.105 0.000 1.177 257 Y CA -0.842 57.296 58.100 0.064 0.000 1.216 257 Y CB -0.585 37.896 38.460 0.036 0.000 1.172 257 Y HN -0.069 nan 8.280 nan 0.000 0.529 258 S N 2.423 118.136 115.700 0.021 0.000 2.600 258 S HA 0.531 5.000 4.470 -0.000 0.000 0.300 258 S C -2.844 171.814 174.600 0.097 0.000 1.087 258 S CA -1.588 56.630 58.200 0.030 0.000 0.965 258 S CB 1.863 64.992 63.200 -0.119 0.000 1.089 258 S HN -0.004 nan 8.310 nan 0.000 0.496 259 P HA 0.158 nan 4.420 nan 0.000 0.271 259 P C -0.849 176.437 177.300 -0.023 0.000 1.218 259 P CA -0.283 62.841 63.100 0.041 0.000 0.780 259 P CB 0.358 32.152 31.700 0.156 0.000 0.901 260 V N 5.124 124.928 119.914 -0.184 0.000 2.405 260 V HA 0.109 4.229 4.120 -0.000 0.000 0.264 260 V C 1.395 177.539 176.094 0.085 0.000 1.048 260 V CA 0.084 62.264 62.300 -0.201 0.000 0.966 260 V CB -0.564 30.951 31.823 -0.513 0.000 1.015 260 V HN 0.419 nan 8.190 nan 0.000 0.477 261 R N 5.096 125.681 120.500 0.142 0.000 4.390 261 R HA 0.083 4.423 4.340 -0.000 0.000 0.229 261 R C 1.080 177.482 176.300 0.171 0.000 1.674 261 R CA -0.202 56.020 56.100 0.204 0.000 1.526 261 R CB 0.134 30.478 30.300 0.074 0.000 1.418 261 R HN 0.885 nan 8.270 nan 0.000 0.790 262 W N 1.319 122.653 121.300 0.056 0.000 2.381 262 W HA -0.165 4.495 4.660 -0.000 0.000 0.301 262 W C 0.753 177.316 176.519 0.073 0.000 1.205 262 W CA 1.530 58.910 57.345 0.058 0.000 1.285 262 W CB 0.132 29.677 29.460 0.141 0.000 1.133 262 W HN 0.257 nan 8.180 nan 0.000 0.521 263 T N 1.272 115.891 114.554 0.109 0.000 2.624 263 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 263 T C 1.382 175.996 174.700 -0.144 0.000 1.041 263 T CA 2.323 64.413 62.100 -0.017 0.000 1.159 263 T CB -0.556 68.353 68.868 0.068 0.000 0.863 263 T HN 0.284 nan 8.240 nan 0.000 0.434 264 E N -0.203 119.927 120.200 -0.116 0.000 2.110 264 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 264 E C 2.523 179.000 176.600 -0.206 0.000 0.988 264 E CA 1.009 57.324 56.400 -0.142 0.000 0.804 264 E CB -0.335 29.296 29.700 -0.114 0.000 0.745 264 E HN 0.532 nan 8.360 nan 0.000 0.458 265 C N 0.489 119.612 119.300 -0.296 0.000 2.413 265 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 265 C C 2.641 177.355 174.990 -0.459 0.000 1.236 265 C CA 0.782 59.562 59.018 -0.396 0.000 1.735 265 C CB -0.789 26.604 27.740 -0.577 0.000 2.031 265 C HN 0.202 nan 8.230 nan 0.000 0.474 266 V N 0.989 120.543 119.914 -0.600 0.000 2.343 266 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 266 V C 2.503 178.460 176.094 -0.229 0.000 1.051 266 V CA 2.466 64.510 62.300 -0.427 0.000 1.036 266 V CB -0.872 30.709 31.823 -0.403 0.000 0.654 266 V HN 0.613 nan 8.190 nan 0.000 0.451 267 E N -0.239 119.845 120.200 -0.192 0.000 2.077 267 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 267 E C 1.512 178.045 176.600 -0.111 0.000 0.989 267 E CA 0.741 57.067 56.400 -0.122 0.000 0.800 267 E CB -0.043 29.596 29.700 -0.101 0.000 0.746 267 E HN 0.556 nan 8.360 nan 0.000 0.452 271 A N 1.412 124.205 122.820 -0.046 0.000 1.972 271 A HA -0.002 4.318 4.320 -0.000 0.000 0.219 271 A C 1.690 179.253 177.584 -0.034 0.000 1.169 271 A CA 1.669 53.683 52.037 -0.039 0.000 0.635 271 A CB -0.602 18.371 19.000 -0.046 0.000 0.810 271 A HN 0.698 nan 8.150 nan 0.000 0.446 272 Q N -1.533 118.244 119.800 -0.039 0.000 2.415 272 Q HA 0.269 4.609 4.340 -0.000 0.000 0.206 272 Q C 1.023 177.007 176.000 -0.026 0.000 0.946 272 Q CA 0.339 56.121 55.803 -0.035 0.000 0.951 272 Q CB 0.098 28.810 28.738 -0.043 0.000 1.026 272 Q HN 0.868 nan 8.270 nan 0.000 0.510 273 G N 0.227 109.015 108.800 -0.020 0.000 2.176 273 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.232 273 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.232 273 G C 0.209 175.110 174.900 0.002 0.000 0.986 273 G CA -0.157 44.938 45.100 -0.008 0.000 0.643 273 G HN 0.224 nan 8.290 nan 0.000 0.522 274 V N 0.952 120.863 119.914 -0.004 0.000 2.585 274 V HA 0.221 4.341 4.120 -0.000 0.000 0.296 274 V C 1.380 177.494 176.094 0.033 0.000 1.035 274 V CA 1.206 63.515 62.300 0.016 0.000 1.084 274 V CB 1.326 33.148 31.823 -0.001 0.000 0.953 274 V HN 0.506 nan 8.190 nan 0.000 0.483 275 E N 3.280 123.520 120.200 0.066 0.000 2.431 275 E HA 0.116 4.466 4.350 -0.000 0.000 0.200 275 E C 0.233 176.875 176.600 0.071 0.000 0.995 275 E CA 0.137 56.573 56.400 0.061 0.000 0.915 275 E CB 0.513 30.251 29.700 0.063 0.000 0.930 275 E HN 0.794 nan 8.360 nan 0.000 0.496 276 K N 0.097 120.562 120.400 0.108 0.000 2.546 276 K HA 0.475 4.795 4.320 -0.000 0.000 0.264 276 K C -1.518 175.166 176.600 0.140 0.000 0.937 276 K CA -0.833 55.517 56.287 0.106 0.000 0.833 276 K CB 1.495 34.054 32.500 0.098 0.000 1.378 276 K HN -0.207 nan 8.250 nan 0.000 0.432 277 L N 2.760 124.047 121.223 0.107 0.000 2.313 277 L HA 0.498 4.838 4.340 -0.000 0.000 0.283 277 L C -0.742 176.191 176.870 0.105 0.000 1.013 277 L CA -0.488 54.418 54.840 0.110 0.000 0.816 277 L CB 1.505 43.618 42.059 0.089 0.000 1.236 277 L HN 0.640 nan 8.230 nan 0.000 0.419 278 I N 2.709 123.345 120.570 0.111 0.000 2.339 278 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 278 I C 0.398 176.512 176.117 -0.006 0.000 0.994 278 I CA -0.484 60.856 61.300 0.067 0.000 1.191 278 I CB 1.673 39.731 38.000 0.096 0.000 1.343 278 I HN 0.660 nan 8.210 nan 0.000 0.458 282 P HA 0.465 nan 4.420 nan 0.000 0.271 282 P C 0.810 178.147 177.300 0.063 0.000 1.218 282 P CA 1.501 64.659 63.100 0.097 0.000 0.780 282 P CB 1.073 32.831 31.700 0.097 0.000 0.901 283 G N 2.363 111.192 108.800 0.049 0.000 2.741 283 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.222 283 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.222 283 G C -0.284 174.632 174.900 0.027 0.000 1.364 283 G CA -0.249 44.868 45.100 0.029 0.000 0.866 283 G HN 0.587 nan 8.290 nan 0.000 0.555 284 K N -0.402 120.007 120.400 0.015 0.000 2.706 284 K HA 0.393 4.713 4.320 -0.000 0.000 0.203 284 K C 1.825 178.428 176.600 0.005 0.000 1.102 284 K CA 0.138 56.434 56.287 0.017 0.000 1.058 284 K CB 0.991 33.503 32.500 0.020 0.000 0.779 284 K HN 0.282 nan 8.250 nan 0.000 0.483 285 V N 1.112 121.016 119.914 -0.016 0.000 2.255 285 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 285 V C 2.036 178.106 176.094 -0.040 0.000 1.051 285 V CA 1.752 64.026 62.300 -0.043 0.000 1.018 285 V CB -0.307 31.464 31.823 -0.086 0.000 0.641 285 V HN 0.404 nan 8.190 nan 0.000 0.445 286 L N -0.391 120.807 121.223 -0.041 0.000 2.201 286 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 286 L C 2.565 179.490 176.870 0.092 0.000 1.105 286 L CA 1.491 56.337 54.840 0.009 0.000 0.775 286 L CB -1.004 41.064 42.059 0.014 0.000 0.913 286 L HN 0.378 nan 8.230 nan 0.000 0.440 287 T N -0.130 114.461 114.554 0.061 0.000 2.746 287 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 287 T C 1.884 176.624 174.700 0.067 0.000 1.039 287 T CA 1.451 63.592 62.100 0.068 0.000 1.142 287 T CB -0.464 68.433 68.868 0.048 0.000 0.866 287 T HN 0.562 nan 8.240 nan 0.000 0.444 288 G N 1.077 109.907 108.800 0.050 0.000 2.422 288 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.218 288 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.218 288 G C 1.490 176.431 174.900 0.069 0.000 1.140 288 G CA 0.297 45.425 45.100 0.048 0.000 0.775 288 G HN 0.429 nan 8.290 nan 0.000 0.545 289 L N 0.474 121.754 121.223 0.095 0.000 2.056 289 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 289 L C 3.173 180.145 176.870 0.171 0.000 1.078 289 L CA 1.454 56.385 54.840 0.151 0.000 0.749 289 L CB -0.898 41.297 42.059 0.227 0.000 0.901 289 L HN 0.156 nan 8.230 nan 0.000 0.433 290 T N -0.334 114.324 114.554 0.174 0.000 2.665 290 T HA -0.291 4.059 4.350 -0.000 0.000 0.268 290 T C 1.881 176.631 174.700 0.083 0.000 1.035 290 T CA 1.748 63.926 62.100 0.131 0.000 1.151 290 T CB -0.206 68.732 68.868 0.117 0.000 0.862 290 T HN 0.255 nan 8.240 nan 0.000 0.438 291 K N 0.905 121.349 120.400 0.073 0.000 2.113 291 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 291 K C 2.196 178.827 176.600 0.051 0.000 1.047 291 K CA 1.340 57.659 56.287 0.054 0.000 0.928 291 K CB -0.036 32.493 32.500 0.048 0.000 0.716 291 K HN 0.253 nan 8.250 nan 0.000 0.446 292 R N -0.291 120.248 120.500 0.064 0.000 2.310 292 R HA 0.127 4.467 4.340 -0.000 0.000 0.202 292 R C 1.709 178.046 176.300 0.061 0.000 0.933 292 R CA 0.318 56.455 56.100 0.061 0.000 1.054 292 R CB 0.189 30.530 30.300 0.069 0.000 0.985 292 R HN 0.298 nan 8.270 nan 0.000 0.489 293 I N -0.726 119.879 120.570 0.059 0.000 2.900 293 I HA 0.034 4.204 4.170 -0.000 0.000 0.251 293 I C 0.150 176.277 176.117 0.016 0.000 1.102 293 I CA 0.479 61.802 61.300 0.038 0.000 1.457 293 I CB 0.735 38.753 38.000 0.030 0.000 1.285 293 I HN -0.241 nan 8.210 nan 0.000 0.459 294 V N 1.728 121.651 119.914 0.016 0.000 2.509 294 V HA 0.143 4.263 4.120 -0.000 0.000 0.289 294 V C 0.737 176.843 176.094 0.019 0.000 1.026 294 V CA -0.836 61.469 62.300 0.009 0.000 0.872 294 V CB 1.562 33.382 31.823 -0.005 0.000 1.017 294 V HN 0.179 nan 8.190 nan 0.000 0.436 295 K N 2.838 123.250 120.400 0.021 0.000 2.074 295 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 295 K C 1.902 178.516 176.600 0.024 0.000 1.048 295 K CA 2.424 58.725 56.287 0.024 0.000 0.926 295 K CB 0.006 32.518 32.500 0.021 0.000 0.713 295 K HN 0.859 nan 8.250 nan 0.000 0.444 296 T N -0.916 113.649 114.554 0.020 0.000 3.113 296 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 296 T C 1.671 176.386 174.700 0.026 0.000 1.143 296 T CA 0.575 62.687 62.100 0.020 0.000 1.090 296 T CB -0.133 68.745 68.868 0.016 0.000 0.922 296 T HN 0.194 nan 8.240 nan 0.000 0.521 297 L N 0.450 121.689 121.223 0.027 0.000 2.554 297 L HA 0.251 4.591 4.340 -0.000 0.000 0.226 297 L C 1.396 178.294 176.870 0.046 0.000 1.137 297 L CA 0.134 54.994 54.840 0.034 0.000 0.863 297 L CB -0.316 41.756 42.059 0.022 0.000 0.985 297 L HN 0.404 nan 8.230 nan 0.000 0.451 298 E N 1.068 121.294 120.200 0.043 0.000 2.328 298 E HA 0.174 4.524 4.350 -0.000 0.000 0.265 298 E C 0.338 176.965 176.600 0.044 0.000 1.057 298 E CA -0.006 56.423 56.400 0.048 0.000 0.916 298 E CB 0.724 30.450 29.700 0.042 0.000 0.993 298 E HN 0.221 nan 8.360 nan 0.000 0.446 299 G N 2.981 111.812 108.800 0.051 0.000 3.039 299 G HA2 0.504 4.464 3.960 -0.000 0.000 0.159 299 G HA3 0.504 4.464 3.960 -0.000 0.000 0.159 299 G C -0.175 174.749 174.900 0.039 0.000 1.284 299 G CA 0.013 45.139 45.100 0.043 0.000 0.996 299 G HN 0.541 nan 8.290 nan 0.000 0.592 300 V N -2.965 116.971 119.914 0.038 0.000 3.177 300 V HA 0.881 5.001 4.120 -0.000 0.000 0.319 300 V C 0.105 176.229 176.094 0.051 0.000 1.125 300 V CA -0.794 61.529 62.300 0.040 0.000 1.029 300 V CB 1.294 33.136 31.823 0.033 0.000 1.119 300 V HN 1.277 nan 8.190 nan 0.000 0.452 301 A N 1.200 124.051 122.820 0.052 0.000 2.271 301 A HA 0.745 5.065 4.320 -0.000 0.000 0.317 301 A C -0.499 177.131 177.584 0.078 0.000 1.245 301 A CA -0.555 51.517 52.037 0.058 0.000 0.857 301 A CB 0.878 19.908 19.000 0.050 0.000 1.175 301 A HN 1.132 nan 8.150 nan 0.000 0.512 302 V N 3.909 123.886 119.914 0.105 0.000 2.333 302 V HA 0.307 4.427 4.120 -0.000 0.000 0.274 302 V C 0.131 176.312 176.094 0.145 0.000 1.028 302 V CA 0.169 62.557 62.300 0.148 0.000 0.851 302 V CB 0.411 32.391 31.823 0.262 0.000 1.000 302 V HN 1.092 nan 8.190 nan 0.000 0.456 303 N N 1.775 120.554 118.700 0.131 0.000 1.899 303 N HA 0.078 4.818 4.740 -0.000 0.000 0.223 303 N C -0.557 175.036 175.510 0.139 0.000 1.411 303 N CA -0.230 52.905 53.050 0.142 0.000 0.737 303 N CB 0.456 39.018 38.487 0.125 0.000 1.100 303 N HN 0.612 nan 8.380 nan 0.000 0.527 304 D N -1.699 118.775 120.400 0.124 0.000 2.652 304 D HA 0.341 4.981 4.640 -0.000 0.000 0.285 304 D C 0.679 177.053 176.300 0.124 0.000 1.173 304 D CA -0.868 53.204 54.000 0.121 0.000 0.981 304 D CB 0.953 41.807 40.800 0.091 0.000 1.440 304 D HN -0.233 nan 8.370 nan 0.000 0.485 305 V N 0.277 120.266 119.914 0.124 0.000 2.332 305 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 305 V C 2.494 178.642 176.094 0.089 0.000 1.055 305 V CA 2.763 65.144 62.300 0.136 0.000 1.038 305 V CB -1.117 30.766 31.823 0.100 0.000 0.651 305 V HN 0.782 nan 8.190 nan 0.000 0.450 306 A N 0.696 123.552 122.820 0.061 0.000 1.902 306 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 306 A C 2.515 180.117 177.584 0.031 0.000 1.181 306 A CA 2.249 54.308 52.037 0.037 0.000 0.623 306 A CB -0.775 18.242 19.000 0.029 0.000 0.818 306 A HN 0.702 nan 8.150 nan 0.000 0.443 307 S N -0.238 115.488 115.700 0.044 0.000 2.447 307 S HA -0.036 4.434 4.470 -0.000 0.000 0.233 307 S C 1.662 176.276 174.600 0.022 0.000 1.006 307 S CA 1.048 59.272 58.200 0.039 0.000 0.957 307 S CB -0.443 62.794 63.200 0.061 0.000 0.773 307 S HN 0.304 nan 8.310 nan 0.000 0.507 308 L N 2.111 123.347 121.223 0.023 0.000 2.261 308 L HA -0.092 4.248 4.340 -0.000 0.000 0.216 308 L C 1.814 178.624 176.870 -0.099 0.000 1.114 308 L CA 1.584 56.400 54.840 -0.040 0.000 0.777 308 L CB -1.477 40.565 42.059 -0.029 0.000 0.910 308 L HN 0.324 nan 8.230 nan 0.000 0.440 309 D N 0.126 120.492 120.400 -0.056 0.000 2.178 309 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 309 D C 2.217 178.463 176.300 -0.089 0.000 0.974 309 D CA 1.295 55.253 54.000 -0.070 0.000 0.841 309 D CB 0.196 40.973 40.800 -0.037 0.000 0.953 309 D HN 0.259 nan 8.370 nan 0.000 0.478 310 A N 0.513 123.290 122.820 -0.071 0.000 2.070 310 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 310 A C 2.109 179.617 177.584 -0.126 0.000 1.159 310 A CA 1.559 53.552 52.037 -0.073 0.000 0.656 310 A CB -0.237 18.742 19.000 -0.034 0.000 0.800 310 A HN 0.252 nan 8.150 nan 0.000 0.453 311 V N -4.182 115.615 119.914 -0.195 0.000 3.528 311 V HA 0.291 4.411 4.120 -0.000 0.000 0.294 311 V C 0.502 176.336 176.094 -0.433 0.000 1.404 311 V CA -0.387 61.708 62.300 -0.343 0.000 1.065 311 V CB -0.517 31.027 31.823 -0.465 0.000 0.904 311 V HN 0.270 nan 8.190 nan 0.000 0.435 312 K N 0.000 120.216 120.400 -0.306 0.000 2.780 312 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 312 K CA 0.000 56.125 56.287 -0.270 0.000 0.838 312 K CB 0.000 32.382 32.500 -0.197 0.000 1.064 312 K HN 0.000 nan 8.250 nan 0.000 0.543