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 3i6q_1_A DATA FIRST_RESID 11 DATA SEQUENCE GRVLIAGATG FIGQFVATAS LDAHRPTYIL ARXXXXXXXX XXXFKALEDK DATA SEQUENCE GAIIVYGLIN EQEAMEKILK EHEIDIVVST VGGESILDQI ALVKAMKAVG DATA SEQUENCE TIKRFLPSEF GHDVNRADPV EPGLNMYREK RRVRQLVEES GIPFTYICCN DATA SEQUENCE SIASWPYYNN XXXXXVLPPT DFFQIYGDGN VKAYFVAGTD IGKFTMKTVD DATA SEQUENCE DVRTLNKSVH FRPSCNCLNI NELASVWEKK IGRTLPRVTV TEDDLLAAAG DATA SEQUENCE ENIIPQSVVA AFTHDIFIKG CQVNFSIDGP EDVEVTTLYP EDSFRTVEEC DATA SEQUENCE FGEYIVK 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 4.058 3.960 0.163 0.000 0.244 11 G C 0.000 174.949 174.900 0.081 0.000 0.946 11 G CA 0.000 45.134 45.100 0.057 0.000 0.502 12 R N 0.308 120.868 120.500 0.100 0.000 2.340 12 R HA 0.515 4.952 4.340 0.163 0.000 0.300 12 R C -0.201 176.185 176.300 0.144 0.000 1.069 12 R CA -0.423 55.777 56.100 0.167 0.000 0.984 12 R CB 1.657 32.072 30.300 0.193 0.000 1.003 12 R HN 0.277 nan 8.270 nan 0.000 0.459 13 V N 5.056 125.085 119.914 0.192 0.000 2.435 13 V HA 0.296 4.513 4.120 0.163 0.000 0.290 13 V C -0.543 175.669 176.094 0.196 0.000 1.030 13 V CA -0.856 61.534 62.300 0.150 0.000 0.881 13 V CB 1.542 33.430 31.823 0.108 0.000 0.983 13 V HN 0.492 nan 8.190 nan 0.000 0.445 14 L N 6.655 127.958 121.223 0.133 0.000 2.305 14 L HA 0.656 5.093 4.340 0.163 0.000 0.284 14 L C -0.610 176.326 176.870 0.111 0.000 1.013 14 L CA 0.189 55.100 54.840 0.120 0.000 0.819 14 L CB 1.103 43.195 42.059 0.056 0.000 1.227 14 L HN 0.546 nan 8.230 nan 0.000 0.417 15 I N 5.182 125.806 120.570 0.089 0.000 2.378 15 I HA 0.606 4.874 4.170 0.163 0.000 0.291 15 I C -0.042 176.109 176.117 0.058 0.000 0.992 15 I CA -0.609 60.735 61.300 0.074 0.000 1.154 15 I CB 1.796 39.820 38.000 0.041 0.000 1.315 15 I HN 0.758 nan 8.210 nan 0.000 0.448 16 A N 4.371 127.238 122.820 0.078 0.000 2.288 16 A HA 0.693 5.111 4.320 0.163 0.000 0.320 16 A C 0.701 178.314 177.584 0.049 0.000 1.217 16 A CA 0.084 52.160 52.037 0.065 0.000 0.840 16 A CB 0.750 19.806 19.000 0.093 0.000 1.179 16 A HN 1.152 nan 8.150 nan 0.000 0.504 17 G N 0.769 109.584 108.800 0.025 0.000 2.140 17 G HA2 0.102 4.160 3.960 0.163 0.000 0.211 17 G HA3 0.102 4.160 3.960 0.163 0.000 0.211 17 G C 0.854 175.741 174.900 -0.021 0.000 1.013 17 G CA 0.495 45.601 45.100 0.010 0.000 0.705 17 G HN 1.918 nan 8.290 nan 0.000 0.508 18 A N -0.185 122.619 122.820 -0.027 0.000 2.121 18 A HA 0.274 4.692 4.320 0.163 0.000 0.218 18 A C 2.403 179.948 177.584 -0.065 0.000 1.154 18 A CA 2.499 54.504 52.037 -0.053 0.000 0.679 18 A CB -0.454 18.517 19.000 -0.049 0.000 0.795 18 A HN 1.568 nan 8.150 nan 0.000 0.458 19 T N -3.092 111.436 114.554 -0.043 0.000 3.107 19 T HA 0.368 4.816 4.350 0.163 0.000 0.249 19 T C 1.014 175.700 174.700 -0.024 0.000 1.096 19 T CA 0.349 62.425 62.100 -0.040 0.000 1.012 19 T CB -0.143 68.713 68.868 -0.021 0.000 0.977 19 T HN 0.362 nan 8.240 nan 0.000 0.527 20 G N 0.330 109.120 108.800 -0.017 0.000 2.653 20 G HA2 0.388 4.445 3.960 0.163 0.000 0.265 20 G HA3 0.388 4.445 3.960 0.163 0.000 0.265 20 G C 0.243 175.174 174.900 0.052 0.000 1.237 20 G CA -0.626 44.491 45.100 0.028 0.000 0.946 20 G HN 0.098 nan 8.290 nan 0.000 0.522 21 F N 0.129 120.051 119.950 -0.048 0.000 2.051 21 F HA -0.072 4.550 4.527 0.159 0.000 0.296 21 F C 2.436 178.237 175.800 0.000 0.000 1.122 21 F CA 1.182 59.167 58.000 -0.023 0.000 1.201 21 F CB -0.099 38.931 39.000 0.050 0.000 0.978 21 F HN 0.149 nan 8.300 nan 0.000 0.472 22 I N 0.604 121.090 120.570 -0.141 0.000 2.252 22 I HA -0.142 4.126 4.170 0.163 0.000 0.245 22 I C 2.823 178.797 176.117 -0.238 0.000 1.102 22 I CA 1.438 62.587 61.300 -0.251 0.000 1.385 22 I CB -2.327 35.447 38.000 -0.376 0.000 1.064 22 I HN 0.297 nan 8.210 nan 0.000 0.414 23 G N 0.348 109.020 108.800 -0.213 0.000 2.442 23 G HA2 -0.267 3.791 3.960 0.163 0.000 0.219 23 G HA3 -0.267 3.791 3.960 0.163 0.000 0.219 23 G C 1.582 176.386 174.900 -0.160 0.000 1.141 23 G CA 0.372 45.367 45.100 -0.176 0.000 0.763 23 G HN 0.431 nan 8.290 nan 0.000 0.554 24 Q N -0.677 118.990 119.800 -0.222 0.000 2.096 24 Q HA -0.110 4.327 4.340 0.163 0.000 0.204 24 Q C 2.378 178.198 176.000 -0.300 0.000 0.982 24 Q CA 1.286 56.913 55.803 -0.292 0.000 0.850 24 Q CB -0.261 28.234 28.738 -0.406 0.000 0.901 24 Q HN 0.567 nan 8.270 nan 0.000 0.422 25 F N -0.333 119.522 119.950 -0.158 0.000 2.134 25 F HA -0.189 4.436 4.527 0.162 0.000 0.299 25 F C 2.334 178.059 175.800 -0.124 0.000 1.097 25 F CA 0.752 58.664 58.000 -0.146 0.000 1.264 25 F CB -0.786 38.104 39.000 -0.184 0.000 1.001 25 F HN -0.131 nan 8.300 nan 0.000 0.479 26 V N -0.040 119.891 119.914 0.028 0.000 2.307 26 V HA -0.274 3.944 4.120 0.163 0.000 0.245 26 V C 2.600 178.684 176.094 -0.017 0.000 1.045 26 V CA 1.714 64.011 62.300 -0.005 0.000 1.024 26 V CB -1.388 30.398 31.823 -0.062 0.000 0.651 26 V HN 0.351 nan 8.190 nan 0.000 0.449 27 A N -0.201 122.592 122.820 -0.045 0.000 1.902 27 A HA -0.234 4.184 4.320 0.163 0.000 0.217 27 A C 2.399 179.950 177.584 -0.054 0.000 1.181 27 A CA 2.592 54.599 52.037 -0.049 0.000 0.623 27 A CB -0.979 17.981 19.000 -0.066 0.000 0.818 27 A HN 0.506 nan 8.150 nan 0.000 0.443 28 T N 0.144 114.665 114.554 -0.056 0.000 2.777 28 T HA 0.042 4.490 4.350 0.163 0.000 0.266 28 T C 2.220 176.887 174.700 -0.056 0.000 1.040 28 T CA 1.427 63.494 62.100 -0.054 0.000 1.141 28 T CB -0.407 68.434 68.868 -0.044 0.000 0.868 28 T HN 0.589 nan 8.240 nan 0.000 0.444 29 A N 0.969 123.764 122.820 -0.041 0.000 1.933 29 A HA -0.078 4.339 4.320 0.163 0.000 0.218 29 A C 2.559 180.084 177.584 -0.098 0.000 1.175 29 A CA 2.006 53.999 52.037 -0.073 0.000 0.628 29 A CB -0.996 17.971 19.000 -0.056 0.000 0.814 29 A HN 0.436 nan 8.150 nan 0.000 0.444 30 S N -0.500 115.160 115.700 -0.068 0.000 2.356 30 S HA -0.099 4.469 4.470 0.163 0.000 0.223 30 S C 1.927 176.472 174.600 -0.092 0.000 1.032 30 S CA 1.468 59.631 58.200 -0.063 0.000 1.005 30 S CB -0.467 62.716 63.200 -0.027 0.000 0.867 30 S HN 0.492 nan 8.310 nan 0.000 0.449 31 L N 1.127 122.294 121.223 -0.093 0.000 2.046 31 L HA -0.101 4.337 4.340 0.163 0.000 0.208 31 L C 2.246 179.011 176.870 -0.175 0.000 1.077 31 L CA 1.326 56.103 54.840 -0.105 0.000 0.747 31 L CB -0.605 41.403 42.059 -0.085 0.000 0.896 31 L HN 0.244 nan 8.230 nan 0.000 0.432 32 D N 0.370 120.650 120.400 -0.199 0.000 2.178 32 D HA -0.143 4.595 4.640 0.163 0.000 0.201 32 D C 1.988 177.962 176.300 -0.544 0.000 0.980 32 D CA 1.432 55.256 54.000 -0.294 0.000 0.842 32 D CB 0.002 40.682 40.800 -0.200 0.000 0.948 32 D HN 0.322 nan 8.370 nan 0.000 0.472 33 A N 0.187 122.769 122.820 -0.395 0.000 2.259 33 A HA -0.041 4.377 4.320 0.163 0.000 0.208 33 A C -0.029 177.384 177.584 -0.285 0.000 1.201 33 A CA 0.097 51.922 52.037 -0.354 0.000 0.824 33 A CB -0.597 18.294 19.000 -0.182 0.000 0.838 33 A HN 0.310 nan 8.150 nan 0.000 0.485 34 H N -1.224 117.819 119.070 -0.045 0.000 2.899 34 H HA -0.139 4.515 4.556 0.164 0.000 0.282 34 H C -0.028 175.282 175.328 -0.030 0.000 1.198 34 H CA 1.166 57.191 56.048 -0.038 0.000 1.140 34 H CB -1.771 27.970 29.762 -0.034 0.000 1.317 34 H HN 0.662 nan 8.280 nan 0.000 0.375 35 R N 1.420 121.931 120.500 0.018 0.000 2.390 35 R HA 0.251 4.689 4.340 0.163 0.000 0.291 35 R C -2.232 174.074 176.300 0.011 0.000 1.070 35 R CA -1.609 54.504 56.100 0.022 0.000 1.014 35 R CB 0.425 30.730 30.300 0.008 0.000 1.007 35 R HN -0.046 nan 8.270 nan 0.000 0.466 36 P HA 0.026 nan 4.420 nan 0.000 0.265 36 P C -0.988 176.311 177.300 -0.001 0.000 1.222 36 P CA 0.300 63.396 63.100 -0.006 0.000 0.767 36 P CB 0.708 32.449 31.700 0.068 0.000 0.801 37 T N 3.901 118.383 114.554 -0.119 0.000 2.792 37 T HA 0.414 4.861 4.350 0.163 0.000 0.280 37 T C -0.659 173.908 174.700 -0.221 0.000 0.990 37 T CA -0.249 61.809 62.100 -0.070 0.000 0.960 37 T CB 0.422 69.256 68.868 -0.058 0.000 0.939 37 T HN 0.124 nan 8.240 nan 0.000 0.439 38 Y N 2.898 123.158 120.300 -0.065 0.000 2.341 38 Y HA 0.598 5.246 4.550 0.162 0.000 0.337 38 Y C 0.511 176.355 175.900 -0.093 0.000 1.014 38 Y CA -1.372 56.662 58.100 -0.110 0.000 1.111 38 Y CB 1.059 39.436 38.460 -0.139 0.000 1.194 38 Y HN 0.574 nan 8.280 nan 0.000 0.462 39 I N 2.292 122.858 120.570 -0.006 0.000 2.382 39 I HA 0.460 4.728 4.170 0.163 0.000 0.286 39 I C -1.202 174.869 176.117 -0.077 0.000 1.002 39 I CA -1.041 60.238 61.300 -0.036 0.000 1.135 39 I CB 1.279 39.242 38.000 -0.061 0.000 1.288 39 I HN 0.412 nan 8.210 nan 0.000 0.448 40 L N 6.200 127.396 121.223 -0.045 0.000 2.410 40 L HA 0.630 5.068 4.340 0.163 0.000 0.273 40 L C 0.232 177.051 176.870 -0.085 0.000 1.152 40 L CA 0.545 55.346 54.840 -0.064 0.000 0.855 40 L CB 0.839 42.894 42.059 -0.006 0.000 1.129 40 L HN 0.873 nan 8.230 nan 0.000 0.463 41 A N 6.299 129.029 122.820 -0.149 0.000 2.331 41 A HA 0.601 5.019 4.320 0.163 0.000 0.320 41 A C -0.099 177.524 177.584 0.066 0.000 1.138 41 A CA -0.820 51.164 52.037 -0.088 0.000 0.790 41 A CB 0.833 19.699 19.000 -0.223 0.000 1.206 41 A HN 0.835 nan 8.150 nan 0.000 0.470 55 K N 0.926 121.312 120.400 -0.023 0.000 2.057 55 K HA 0.407 4.825 4.320 0.163 0.000 0.206 55 K C 2.461 179.045 176.600 -0.026 0.000 1.050 55 K CA 2.060 58.336 56.287 -0.019 0.000 0.935 55 K CB -1.553 nan 32.500 nan 0.000 0.715 55 K HN 1.942 nan 8.250 nan 0.000 0.439 56 A N 1.044 123.846 122.820 -0.029 0.000 1.902 56 A HA 0.199 4.617 4.320 0.163 0.000 0.217 56 A C 2.849 180.407 177.584 -0.042 0.000 1.181 56 A CA 2.674 54.691 52.037 -0.033 0.000 0.623 56 A CB -1.074 17.904 19.000 -0.036 0.000 0.818 56 A HN 1.111 nan 8.150 nan 0.000 0.443 57 L N -0.537 120.656 121.223 -0.051 0.000 1.989 57 L HA -0.149 4.289 4.340 0.163 0.000 0.211 57 L C 2.444 179.279 176.870 -0.059 0.000 1.071 57 L CA 3.054 57.858 54.840 -0.060 0.000 0.749 57 L CB -1.698 nan 42.059 nan 0.000 0.890 57 L HN 0.645 nan 8.230 nan 0.000 0.431 58 E N -0.779 119.390 120.200 -0.053 0.000 2.077 58 E HA -0.261 4.187 4.350 0.163 0.000 0.193 58 E C 2.056 178.630 176.600 -0.044 0.000 0.989 58 E CA 1.215 57.584 56.400 -0.052 0.000 0.800 58 E CB -0.066 29.611 29.700 -0.039 0.000 0.746 58 E HN 0.759 nan 8.360 nan 0.000 0.452 59 D N 0.144 120.523 120.400 -0.034 0.000 2.182 59 D HA -0.153 4.585 4.640 0.163 0.000 0.201 59 D C 1.511 177.793 176.300 -0.030 0.000 0.986 59 D CA 0.996 54.980 54.000 -0.027 0.000 0.847 59 D CB -0.054 40.733 40.800 -0.021 0.000 0.942 59 D HN 0.075 nan 8.370 nan 0.000 0.467 60 K N -0.921 119.456 120.400 -0.038 0.000 2.444 60 K HA 0.110 4.528 4.320 0.163 0.000 0.193 60 K C 0.835 177.408 176.600 -0.045 0.000 1.024 60 K CA 0.573 56.837 56.287 -0.038 0.000 1.077 60 K CB 0.510 32.983 32.500 -0.045 0.000 0.833 60 K HN 0.197 nan 8.250 nan 0.000 0.517 61 G N -0.419 108.347 108.800 -0.057 0.000 2.227 61 G HA2 -0.163 3.895 3.960 0.163 0.000 0.168 61 G HA3 -0.163 3.895 3.960 0.163 0.000 0.168 61 G C -0.035 174.797 174.900 -0.114 0.000 1.006 61 G CA -0.165 44.892 45.100 -0.072 0.000 0.684 61 G HN 0.382 nan 8.290 nan 0.000 0.489 62 A N 0.369 123.119 122.820 -0.116 0.000 2.462 62 A HA 0.671 5.088 4.320 0.163 0.000 0.243 62 A C 0.402 177.872 177.584 -0.190 0.000 1.076 62 A CA 0.254 52.197 52.037 -0.157 0.000 0.773 62 A CB 0.196 19.123 19.000 -0.120 0.000 1.010 62 A HN 0.720 nan 8.150 nan 0.000 0.493 63 I N 2.741 123.133 120.570 -0.297 0.000 2.321 63 I HA 0.251 4.519 4.170 0.163 0.000 0.291 63 I C -0.318 175.675 176.117 -0.207 0.000 0.998 63 I CA -0.057 61.068 61.300 -0.292 0.000 1.227 63 I CB 1.181 38.866 38.000 -0.524 0.000 1.368 63 I HN 0.484 nan 8.210 nan 0.000 0.466 64 I N 7.112 127.582 120.570 -0.166 0.000 2.342 64 I HA 0.328 4.596 4.170 0.163 0.000 0.291 64 I C -0.338 175.592 176.117 -0.311 0.000 1.010 64 I CA -0.489 60.666 61.300 -0.241 0.000 1.308 64 I CB 1.263 39.105 38.000 -0.264 0.000 1.400 64 I HN 0.238 nan 8.210 nan 0.000 0.488 65 V N 6.307 126.017 119.914 -0.339 0.000 2.864 65 V HA 0.409 4.627 4.120 0.163 0.000 0.314 65 V C -1.007 174.864 176.094 -0.371 0.000 1.073 65 V CA -0.922 61.233 62.300 -0.242 0.000 0.956 65 V CB 1.908 33.695 31.823 -0.060 0.000 1.023 65 V HN 0.374 nan 8.190 nan 0.000 0.435 66 Y N 1.264 121.602 120.300 0.064 0.000 2.341 66 Y HA 0.839 5.487 4.550 0.163 0.000 0.337 66 Y C 0.725 176.652 175.900 0.046 0.000 1.014 66 Y CA 0.238 58.366 58.100 0.048 0.000 1.111 66 Y CB 2.013 40.498 38.460 0.041 0.000 1.194 66 Y HN 1.012 nan 8.280 nan 0.000 0.462 67 G N 1.873 110.773 108.800 0.166 0.000 2.324 67 G HA2 0.398 4.456 3.960 0.163 0.000 0.293 67 G HA3 0.398 4.456 3.960 0.163 0.000 0.293 67 G C -2.424 172.521 174.900 0.076 0.000 1.297 67 G CA -1.108 44.057 45.100 0.108 0.000 0.853 67 G HN 0.488 nan 8.290 nan 0.000 0.535 68 L N 0.722 121.981 121.223 0.059 0.000 2.408 68 L HA 0.440 4.878 4.340 0.163 0.000 0.268 68 L C 1.677 178.571 176.870 0.040 0.000 0.986 68 L CA -1.007 53.862 54.840 0.049 0.000 0.820 68 L CB 2.211 44.297 42.059 0.046 0.000 1.303 68 L HN 0.813 nan 8.230 nan 0.000 0.411 69 I N -0.361 120.234 120.570 0.041 0.000 2.614 69 I HA -0.155 4.113 4.170 0.163 0.000 0.258 69 I C 1.738 177.870 176.117 0.025 0.000 1.189 69 I CA 1.181 62.502 61.300 0.035 0.000 1.462 69 I CB -0.278 37.753 38.000 0.052 0.000 1.092 69 I HN 0.799 nan 8.210 nan 0.000 0.442 70 N N 1.653 120.370 118.700 0.029 0.000 2.521 70 N HA -0.088 4.749 4.740 0.163 0.000 0.188 70 N C -0.159 175.361 175.510 0.017 0.000 1.146 70 N CA 0.335 53.399 53.050 0.023 0.000 0.893 70 N CB -0.314 38.190 38.487 0.027 0.000 0.975 70 N HN 0.621 nan 8.380 nan 0.000 0.451 71 E N 1.194 121.405 120.200 0.017 0.000 2.028 71 E HA 0.050 4.498 4.350 0.163 0.000 0.266 71 E C 0.601 177.205 176.600 0.007 0.000 0.962 71 E CA -0.349 56.059 56.400 0.014 0.000 0.784 71 E CB 1.536 31.248 29.700 0.021 0.000 1.114 71 E HN 0.270 nan 8.360 nan 0.000 0.414 72 Q N 3.286 123.086 119.800 0.000 0.000 2.002 72 Q HA -0.273 4.165 4.340 0.163 0.000 0.204 72 Q C 1.534 177.529 176.000 -0.008 0.000 0.988 72 Q CA 1.707 57.504 55.803 -0.009 0.000 0.843 72 Q CB 0.181 28.912 28.738 -0.012 0.000 0.908 72 Q HN 0.574 nan 8.270 nan 0.000 0.420 73 E N -0.442 119.756 120.200 -0.004 0.000 2.085 73 E HA -0.241 4.207 4.350 0.163 0.000 0.194 73 E C 1.897 178.496 176.600 -0.000 0.000 0.994 73 E CA 1.014 57.411 56.400 -0.004 0.000 0.801 73 E CB -0.166 29.533 29.700 -0.001 0.000 0.743 73 E HN 0.523 nan 8.360 nan 0.000 0.453 74 A N 0.771 123.596 122.820 0.008 0.000 1.933 74 A HA -0.205 4.213 4.320 0.163 0.000 0.218 74 A C 2.092 179.686 177.584 0.016 0.000 1.175 74 A CA 1.417 53.465 52.037 0.018 0.000 0.628 74 A CB -0.310 18.707 19.000 0.029 0.000 0.814 74 A HN 0.178 nan 8.150 nan 0.000 0.444 75 M N -0.330 119.274 119.600 0.007 0.000 2.132 75 M HA -0.107 4.471 4.480 0.163 0.000 0.263 75 M C 1.878 178.170 176.300 -0.013 0.000 1.065 75 M CA 1.370 56.669 55.300 -0.001 0.000 1.122 75 M CB -1.580 31.012 32.600 -0.014 0.000 1.365 75 M HN 0.536 nan 8.290 nan 0.000 0.411 76 E N 0.130 120.319 120.200 -0.019 0.000 2.118 76 E HA -0.222 4.225 4.350 0.163 0.000 0.195 76 E C 2.116 178.700 176.600 -0.027 0.000 0.992 76 E CA 1.118 57.503 56.400 -0.026 0.000 0.804 76 E CB -0.183 29.503 29.700 -0.024 0.000 0.741 76 E HN 0.459 nan 8.360 nan 0.000 0.458 77 K N 0.898 121.286 120.400 -0.020 0.000 2.002 77 K HA -0.161 4.257 4.320 0.163 0.000 0.209 77 K C 2.175 178.749 176.600 -0.043 0.000 1.048 77 K CA 1.145 57.414 56.287 -0.029 0.000 0.930 77 K CB -0.108 32.383 32.500 -0.014 0.000 0.714 77 K HN 0.050 nan 8.250 nan 0.000 0.438 78 I N 1.269 121.836 120.570 -0.006 0.000 2.179 78 I HA -0.325 3.943 4.170 0.163 0.000 0.242 78 I C 2.195 178.310 176.117 -0.003 0.000 1.088 78 I CA 1.202 62.525 61.300 0.038 0.000 1.357 78 I CB -0.199 37.853 38.000 0.087 0.000 1.051 78 I HN 0.177 nan 8.210 nan 0.000 0.409 79 L N 0.158 121.367 121.223 -0.025 0.000 2.079 79 L HA -0.235 4.203 4.340 0.163 0.000 0.210 79 L C 2.520 179.355 176.870 -0.058 0.000 1.081 79 L CA 1.489 56.302 54.840 -0.045 0.000 0.752 79 L CB -0.579 41.456 42.059 -0.041 0.000 0.896 79 L HN 0.192 nan 8.230 nan 0.000 0.433 80 K N -0.549 119.814 120.400 -0.062 0.000 2.021 80 K HA -0.152 4.266 4.320 0.163 0.000 0.205 80 K C 2.296 178.835 176.600 -0.102 0.000 1.047 80 K CA 1.335 57.581 56.287 -0.068 0.000 0.943 80 K CB -0.101 32.365 32.500 -0.057 0.000 0.725 80 K HN 0.044 nan 8.250 nan 0.000 0.439 81 E N 0.226 120.328 120.200 -0.164 0.000 2.077 81 E HA -0.148 4.300 4.350 0.163 0.000 0.193 81 E C 1.508 177.904 176.600 -0.340 0.000 0.989 81 E CA 1.175 57.410 56.400 -0.275 0.000 0.800 81 E CB -0.180 29.286 29.700 -0.390 0.000 0.746 81 E HN 0.385 nan 8.360 nan 0.000 0.452 82 H N -0.349 118.640 119.070 -0.135 0.000 2.539 82 H HA 0.268 4.921 4.556 0.163 0.000 0.269 82 H C 0.293 175.475 175.328 -0.243 0.000 0.980 82 H CA 0.736 56.637 56.048 -0.245 0.000 1.152 82 H CB 0.046 29.487 29.762 -0.535 0.000 1.407 82 H HN 0.460 nan 8.280 nan 0.000 0.564 83 E N 0.775 120.932 120.200 -0.072 0.000 2.252 83 E HA -0.166 4.282 4.350 0.163 0.000 0.218 83 E C -0.423 176.144 176.600 -0.055 0.000 1.253 83 E CA -0.049 56.324 56.400 -0.046 0.000 0.705 83 E CB -1.224 28.470 29.700 -0.010 0.000 1.172 83 E HN 0.284 nan 8.360 nan 0.000 0.369 84 I N 1.289 121.808 120.570 -0.085 0.000 2.618 84 I HA -0.030 4.238 4.170 0.163 0.000 0.284 84 I C 1.520 177.629 176.117 -0.013 0.000 1.146 84 I CA 0.502 61.758 61.300 -0.073 0.000 1.425 84 I CB 0.492 38.441 38.000 -0.085 0.000 1.383 84 I HN 0.182 nan 8.210 nan 0.000 0.562 85 D N 4.994 125.404 120.400 0.017 0.000 2.394 85 D HA 0.154 4.892 4.640 0.163 0.000 0.226 85 D C 0.350 176.683 176.300 0.054 0.000 0.990 85 D CA 0.851 54.870 54.000 0.033 0.000 0.902 85 D CB 1.127 41.950 40.800 0.039 0.000 1.038 85 D HN 0.212 nan 8.370 nan 0.000 0.499 86 I N 1.952 122.564 120.570 0.071 0.000 2.465 86 I HA 0.306 4.574 4.170 0.163 0.000 0.291 86 I C -0.209 175.985 176.117 0.128 0.000 1.014 86 I CA -0.810 60.551 61.300 0.101 0.000 1.093 86 I CB 1.987 40.043 38.000 0.093 0.000 1.267 86 I HN -0.353 nan 8.210 nan 0.000 0.431 87 V N 6.436 126.469 119.914 0.198 0.000 2.540 87 V HA 0.556 4.774 4.120 0.163 0.000 0.302 87 V C -0.248 176.048 176.094 0.337 0.000 1.035 87 V CA -0.689 61.763 62.300 0.254 0.000 0.873 87 V CB 2.677 34.655 31.823 0.259 0.000 0.992 87 V HN 0.459 nan 8.190 nan 0.000 0.428 88 V N 3.437 123.506 119.914 0.257 0.000 2.443 88 V HA 0.490 4.708 4.120 0.163 0.000 0.293 88 V C 0.020 176.257 176.094 0.239 0.000 1.021 88 V CA -0.397 62.037 62.300 0.223 0.000 0.848 88 V CB 1.911 33.845 31.823 0.185 0.000 0.998 88 V HN 0.855 nan 8.190 nan 0.000 0.424 89 S N 3.115 118.977 115.700 0.270 0.000 2.442 89 S HA 0.492 5.060 4.470 0.163 0.000 0.297 89 S C 0.614 175.348 174.600 0.223 0.000 1.131 89 S CA 0.152 58.504 58.200 0.254 0.000 1.092 89 S CB 1.100 64.505 63.200 0.343 0.000 0.998 89 S HN 0.998 nan 8.310 nan 0.000 0.478 90 T N 1.628 116.251 114.554 0.115 0.000 3.331 90 T HA 0.313 4.761 4.350 0.163 0.000 0.282 90 T C 0.429 175.156 174.700 0.045 0.000 1.010 90 T CA -0.136 61.977 62.100 0.021 0.000 0.928 90 T CB -0.796 67.959 68.868 -0.188 0.000 1.154 90 T HN 0.754 nan 8.240 nan 0.000 0.516 91 V N -0.192 119.779 119.914 0.094 0.000 2.999 91 V HA 0.731 4.948 4.120 0.163 0.000 0.307 91 V C 0.963 177.111 176.094 0.091 0.000 1.084 91 V CA -0.312 62.039 62.300 0.085 0.000 1.155 91 V CB -0.012 31.868 31.823 0.094 0.000 0.975 91 V HN 0.487 nan 8.190 nan 0.000 0.490 92 G N 2.198 111.047 108.800 0.082 0.000 2.616 92 G HA2 0.450 4.508 3.960 0.163 0.000 0.268 92 G HA3 0.450 4.508 3.960 0.163 0.000 0.268 92 G C 0.986 175.945 174.900 0.098 0.000 1.213 92 G CA -0.326 44.829 45.100 0.091 0.000 0.926 92 G HN 1.452 nan 8.290 nan 0.000 0.523 93 G N -0.026 108.841 108.800 0.112 0.000 2.475 93 G HA2 -0.206 3.852 3.960 0.163 0.000 0.220 93 G HA3 -0.206 3.852 3.960 0.163 0.000 0.220 93 G C 1.352 176.309 174.900 0.094 0.000 1.125 93 G CA 1.367 46.542 45.100 0.124 0.000 0.755 93 G HN 0.676 nan 8.290 nan 0.000 0.565 94 E N 0.355 120.598 120.200 0.072 0.000 2.489 94 E HA 0.089 4.536 4.350 0.163 0.000 0.193 94 E C 1.062 177.693 176.600 0.052 0.000 1.057 94 E CA 0.531 56.963 56.400 0.053 0.000 0.866 94 E CB -0.047 29.676 29.700 0.039 0.000 0.916 94 E HN 0.280 nan 8.360 nan 0.000 0.500 95 S N 0.523 116.261 115.700 0.063 0.000 2.749 95 S HA 0.236 4.804 4.470 0.163 0.000 0.246 95 S C 1.273 175.915 174.600 0.070 0.000 1.023 95 S CA -0.527 57.710 58.200 0.060 0.000 1.012 95 S CB 0.116 63.352 63.200 0.061 0.000 0.942 95 S HN 0.066 nan 8.310 nan 0.000 0.531 96 I N 1.801 122.415 120.570 0.074 0.000 2.208 96 I HA -0.114 4.154 4.170 0.163 0.000 0.245 96 I C 1.876 178.036 176.117 0.071 0.000 1.097 96 I CA 1.618 62.966 61.300 0.079 0.000 1.363 96 I CB -1.024 37.022 38.000 0.077 0.000 1.051 96 I HN 0.372 nan 8.210 nan 0.000 0.413 97 L N 0.242 121.499 121.223 0.057 0.000 2.551 97 L HA -0.141 4.297 4.340 0.163 0.000 0.228 97 L C 1.605 178.502 176.870 0.046 0.000 1.153 97 L CA 0.432 55.301 54.840 0.047 0.000 0.851 97 L CB -0.628 41.453 42.059 0.036 0.000 0.959 97 L HN 0.165 nan 8.230 nan 0.000 0.451 98 D N 0.197 120.628 120.400 0.052 0.000 2.309 98 D HA -0.166 4.572 4.640 0.163 0.000 0.212 98 D C 2.050 178.383 176.300 0.055 0.000 0.968 98 D CA 0.907 54.936 54.000 0.049 0.000 0.882 98 D CB 0.032 40.864 40.800 0.053 0.000 0.918 98 D HN 0.435 nan 8.370 nan 0.000 0.503 99 Q N -0.349 119.496 119.800 0.075 0.000 2.435 99 Q HA 0.068 4.506 4.340 0.163 0.000 0.207 99 Q C 2.067 178.096 176.000 0.049 0.000 0.956 99 Q CA 0.127 55.986 55.803 0.093 0.000 0.917 99 Q CB 0.327 29.172 28.738 0.179 0.000 0.997 99 Q HN 0.371 nan 8.270 nan 0.000 0.497 100 I N 0.749 121.342 120.570 0.037 0.000 2.163 100 I HA -0.307 3.961 4.170 0.163 0.000 0.243 100 I C 2.355 178.469 176.117 -0.005 0.000 1.085 100 I CA 1.244 62.554 61.300 0.018 0.000 1.347 100 I CB -0.343 37.668 38.000 0.018 0.000 1.044 100 I HN 0.181 nan 8.210 nan 0.000 0.408 101 A N 0.339 123.157 122.820 -0.003 0.000 1.969 101 A HA -0.162 4.256 4.320 0.163 0.000 0.218 101 A C 2.206 179.767 177.584 -0.038 0.000 1.169 101 A CA 1.120 53.148 52.037 -0.014 0.000 0.635 101 A CB -0.602 18.396 19.000 -0.003 0.000 0.810 101 A HN 0.381 nan 8.150 nan 0.000 0.445 102 L N -0.089 121.105 121.223 -0.049 0.000 2.046 102 L HA -0.090 4.348 4.340 0.163 0.000 0.208 102 L C 2.337 179.089 176.870 -0.197 0.000 1.077 102 L CA 1.815 56.591 54.840 -0.107 0.000 0.747 102 L CB -0.503 41.498 42.059 -0.096 0.000 0.896 102 L HN 0.150 nan 8.230 nan 0.000 0.432 103 V N -0.312 119.490 119.914 -0.186 0.000 2.358 103 V HA -0.279 3.939 4.120 0.163 0.000 0.246 103 V C 2.534 178.559 176.094 -0.116 0.000 1.047 103 V CA 1.996 64.175 62.300 -0.201 0.000 1.035 103 V CB -0.683 31.081 31.823 -0.099 0.000 0.658 103 V HN 0.450 nan 8.190 nan 0.000 0.452 104 K N 0.595 120.953 120.400 -0.070 0.000 2.063 104 K HA -0.149 4.269 4.320 0.163 0.000 0.208 104 K C 2.312 178.880 176.600 -0.053 0.000 1.048 104 K CA 1.532 57.791 56.287 -0.047 0.000 0.928 104 K CB -0.478 32.005 32.500 -0.028 0.000 0.713 104 K HN 0.471 nan 8.250 nan 0.000 0.442 105 A N 1.308 124.088 122.820 -0.066 0.000 1.902 105 A HA -0.170 4.248 4.320 0.163 0.000 0.217 105 A C 2.134 179.674 177.584 -0.073 0.000 1.181 105 A CA 1.603 53.603 52.037 -0.062 0.000 0.623 105 A CB -0.459 18.506 19.000 -0.060 0.000 0.818 105 A HN 0.196 nan 8.150 nan 0.000 0.443 106 M N -1.124 118.409 119.600 -0.112 0.000 2.200 106 M HA -0.085 4.493 4.480 0.163 0.000 0.265 106 M C 2.244 178.506 176.300 -0.064 0.000 1.066 106 M CA 1.671 56.907 55.300 -0.107 0.000 1.127 106 M CB -0.246 32.243 32.600 -0.184 0.000 1.379 106 M HN 0.446 nan 8.290 nan 0.000 0.420 107 K N 0.863 121.228 120.400 -0.058 0.000 2.057 107 K HA -0.129 4.289 4.320 0.163 0.000 0.207 107 K C 1.966 178.552 176.600 -0.023 0.000 1.049 107 K CA 1.433 57.703 56.287 -0.029 0.000 0.931 107 K CB -0.041 32.445 32.500 -0.023 0.000 0.714 107 K HN 0.264 nan 8.250 nan 0.000 0.440 108 A N 0.896 123.699 122.820 -0.028 0.000 1.877 108 A HA -0.137 4.281 4.320 0.163 0.000 0.216 108 A C 2.227 179.798 177.584 -0.021 0.000 1.186 108 A CA 1.963 53.987 52.037 -0.022 0.000 0.620 108 A CB -0.841 18.145 19.000 -0.023 0.000 0.822 108 A HN 0.305 nan 8.150 nan 0.000 0.443 109 V N -3.088 116.811 119.914 -0.026 0.000 2.548 109 V HA 0.328 4.546 4.120 0.163 0.000 0.249 109 V C 1.872 177.956 176.094 -0.018 0.000 1.055 109 V CA 1.508 63.794 62.300 -0.024 0.000 1.065 109 V CB -1.278 30.527 31.823 -0.030 0.000 0.681 109 V HN 1.657 nan 8.190 nan 0.000 0.462 110 G N 0.802 109.593 108.800 -0.016 0.000 2.189 110 G HA2 -0.333 3.724 3.960 0.163 0.000 0.267 110 G HA3 -0.333 3.724 3.960 0.163 0.000 0.267 110 G C 0.849 175.747 174.900 -0.003 0.000 0.975 110 G CA 1.330 46.425 45.100 -0.007 0.000 0.644 110 G HN 1.302 nan 8.290 nan 0.000 0.537 111 T N -1.498 113.053 114.554 -0.006 0.000 3.105 111 T HA 0.582 5.029 4.350 0.163 0.000 0.253 111 T C 0.804 175.507 174.700 0.005 0.000 1.047 111 T CA -0.273 61.826 62.100 -0.002 0.000 0.944 111 T CB 0.431 69.295 68.868 -0.007 0.000 1.016 111 T HN 0.256 nan 8.240 nan 0.000 0.544 112 I N 2.838 123.413 120.570 0.009 0.000 2.416 112 I HA 0.295 4.563 4.170 0.163 0.000 0.288 112 I C 1.086 177.226 176.117 0.039 0.000 1.051 112 I CA -0.487 60.829 61.300 0.026 0.000 1.375 112 I CB 1.143 39.158 38.000 0.026 0.000 1.407 112 I HN 0.100 nan 8.210 nan 0.000 0.516 113 K N 4.954 125.379 120.400 0.043 0.000 2.314 113 K HA 0.109 4.527 4.320 0.163 0.000 0.198 113 K C 0.547 177.174 176.600 0.045 0.000 1.045 113 K CA 0.291 56.600 56.287 0.035 0.000 0.988 113 K CB 0.158 32.674 32.500 0.028 0.000 0.783 113 K HN 0.408 nan 8.250 nan 0.000 0.484 114 R N -0.572 119.978 120.500 0.083 0.000 2.633 114 R HA 0.258 4.696 4.340 0.163 0.000 0.256 114 R C -2.195 174.234 176.300 0.216 0.000 1.131 114 R CA -0.394 55.769 56.100 0.106 0.000 0.994 114 R CB 0.601 30.933 30.300 0.054 0.000 1.261 114 R HN 0.016 nan 8.270 nan 0.000 0.446 115 F N 5.115 125.105 119.950 0.066 0.000 2.467 115 F HA 0.611 5.237 4.527 0.165 0.000 0.336 115 F C -1.264 174.606 175.800 0.116 0.000 1.123 115 F CA -1.191 56.865 58.000 0.094 0.000 0.964 115 F CB 1.020 40.085 39.000 0.108 0.000 1.136 115 F HN 0.371 nan 8.300 nan 0.000 0.447 116 L N 8.905 129.911 121.223 -0.361 0.000 2.295 116 L HA 0.460 4.898 4.340 0.163 0.000 0.281 116 L C -2.067 174.300 176.870 -0.838 0.000 1.018 116 L CA -2.046 52.526 54.840 -0.446 0.000 0.841 116 L CB 0.824 42.809 42.059 -0.123 0.000 1.218 116 L HN 0.430 nan 8.230 nan 0.000 0.424 117 P HA 0.019 nan 4.420 nan 0.000 0.275 117 P C -0.164 177.044 177.300 -0.153 0.000 1.270 117 P CA -0.491 62.234 63.100 -0.625 0.000 0.791 117 P CB 0.612 32.107 31.700 -0.341 0.000 1.089 118 S N 0.317 116.044 115.700 0.045 0.000 2.700 118 S HA 0.054 4.622 4.470 0.163 0.000 0.321 118 S C 0.714 175.349 174.600 0.059 0.000 1.161 118 S CA -0.189 58.126 58.200 0.192 0.000 1.078 118 S CB -1.013 62.301 63.200 0.189 0.000 1.302 118 S HN 0.245 nan 8.310 nan 0.000 0.540 119 E N 3.107 123.258 120.200 -0.080 0.000 2.329 119 E HA 0.175 4.623 4.350 0.163 0.000 0.189 119 E C 0.164 176.665 176.600 -0.164 0.000 0.997 119 E CA 0.134 56.390 56.400 -0.239 0.000 1.062 119 E CB -0.316 29.131 29.700 -0.421 0.000 1.260 119 E HN 0.748 nan 8.360 nan 0.000 0.490 120 F N 0.436 120.298 119.950 -0.147 0.000 3.097 120 F HA -0.276 4.348 4.527 0.163 0.000 0.278 120 F C 0.901 176.583 175.800 -0.197 0.000 0.917 120 F CA 0.609 58.507 58.000 -0.171 0.000 0.962 120 F CB -1.458 37.473 39.000 -0.116 0.000 0.964 120 F HN 0.304 nan 8.300 nan 0.000 0.668 121 G N -1.804 106.902 108.800 -0.156 0.000 3.159 121 G HA2 0.468 4.525 3.960 0.163 0.000 0.150 121 G HA3 0.468 4.525 3.960 0.163 0.000 0.150 121 G C -0.607 174.189 174.900 -0.173 0.000 1.193 121 G CA -0.463 44.484 45.100 -0.254 0.000 1.177 121 G HN 0.332 nan 8.290 nan 0.000 0.635 122 H N 0.096 119.070 119.070 -0.162 0.000 2.534 122 H HA 0.389 5.030 4.556 0.142 0.000 0.364 122 H C -0.618 174.581 175.328 -0.216 0.000 1.328 122 H CA -0.486 55.489 56.048 -0.121 0.000 1.415 122 H CB 1.287 31.014 29.762 -0.058 0.000 1.573 122 H HN 0.280 nan 8.280 nan 0.000 0.601 123 D N 1.800 122.205 120.400 0.009 0.000 2.359 123 D HA -0.042 4.695 4.640 0.163 0.000 0.250 123 D C 1.244 177.354 176.300 -0.317 0.000 1.264 123 D CA -0.139 53.769 54.000 -0.155 0.000 0.911 123 D CB 0.835 41.516 40.800 -0.199 0.000 1.056 123 D HN 0.467 nan 8.370 nan 0.000 0.499 124 V N 1.877 121.497 119.914 -0.490 0.000 2.913 124 V HA -0.156 4.062 4.120 0.163 0.000 0.260 124 V C 1.398 177.298 176.094 -0.323 0.000 1.098 124 V CA 1.328 63.218 62.300 -0.683 0.000 1.121 124 V CB -0.760 30.585 31.823 -0.796 0.000 0.714 124 V HN 0.385 nan 8.190 nan 0.000 0.487 125 N N 0.173 118.720 118.700 -0.255 0.000 2.376 125 N HA 0.065 4.903 4.740 0.163 0.000 0.177 125 N C 2.039 177.459 175.510 -0.149 0.000 1.024 125 N CA 0.822 53.773 53.050 -0.166 0.000 0.893 125 N CB -0.044 38.358 38.487 -0.142 0.000 0.980 125 N HN 0.481 nan 8.380 nan 0.000 0.439 126 R N 0.501 120.866 120.500 -0.225 0.000 2.105 126 R HA 0.274 4.712 4.340 0.163 0.000 0.214 126 R C 0.432 176.647 176.300 -0.141 0.000 1.091 126 R CA 0.056 56.000 56.100 -0.261 0.000 1.007 126 R CB 0.209 30.151 30.300 -0.595 0.000 0.912 126 R HN 0.032 nan 8.270 nan 0.000 0.450 127 A N 1.516 124.289 122.820 -0.077 0.000 2.425 127 A HA 0.073 4.491 4.320 0.163 0.000 0.249 127 A C -0.564 177.125 177.584 0.175 0.000 1.084 127 A CA 0.086 52.176 52.037 0.088 0.000 0.781 127 A CB 0.380 19.530 19.000 0.250 0.000 1.019 127 A HN 0.146 nan 8.150 nan 0.000 0.490 128 D N 1.764 122.249 120.400 0.141 0.000 2.613 128 D HA 0.333 5.071 4.640 0.163 0.000 0.312 128 D C -2.486 173.881 176.300 0.112 0.000 1.202 128 D CA -1.356 52.716 54.000 0.120 0.000 0.825 128 D CB 0.695 41.538 40.800 0.072 0.000 1.113 128 D HN 0.323 nan 8.370 nan 0.000 0.502 129 P HA 0.102 nan 4.420 nan 0.000 0.272 129 P C 0.388 177.706 177.300 0.029 0.000 1.240 129 P CA -0.552 62.601 63.100 0.088 0.000 0.791 129 P CB 0.948 32.684 31.700 0.060 0.000 0.978 130 V N -1.544 118.379 119.914 0.015 0.000 3.185 130 V HA 0.232 4.450 4.120 0.163 0.000 0.305 130 V C 0.569 176.606 176.094 -0.095 0.000 1.090 130 V CA -0.564 61.707 62.300 -0.049 0.000 1.107 130 V CB -0.273 31.484 31.823 -0.110 0.000 1.061 130 V HN 0.398 nan 8.190 nan 0.000 0.480 131 E N 3.014 123.162 120.200 -0.086 0.000 2.415 131 E HA 0.178 4.625 4.350 0.163 0.000 0.262 131 E C -1.921 174.600 176.600 -0.131 0.000 1.038 131 E CA -1.341 54.998 56.400 -0.102 0.000 0.921 131 E CB 0.681 30.340 29.700 -0.068 0.000 0.950 131 E HN 0.691 nan 8.360 nan 0.000 0.438 132 P HA 0.093 nan 4.420 nan 0.000 0.261 132 P C 1.035 178.189 177.300 -0.243 0.000 1.352 132 P CA 0.155 63.161 63.100 -0.156 0.000 0.891 132 P CB 0.225 31.850 31.700 -0.126 0.000 1.383 133 G N 1.012 109.580 108.800 -0.386 0.000 2.432 133 G HA2 -0.232 3.826 3.960 0.163 0.000 0.219 133 G HA3 -0.232 3.826 3.960 0.163 0.000 0.219 133 G C 1.281 176.004 174.900 -0.296 0.000 1.135 133 G CA 0.342 45.061 45.100 -0.636 0.000 0.767 133 G HN 0.250 nan 8.290 nan 0.000 0.550 134 L N 1.280 122.399 121.223 -0.174 0.000 2.046 134 L HA -0.017 4.421 4.340 0.163 0.000 0.208 134 L C 2.290 179.168 176.870 0.014 0.000 1.077 134 L CA 2.204 57.010 54.840 -0.057 0.000 0.747 134 L CB -0.801 41.246 42.059 -0.021 0.000 0.896 134 L HN 0.271 nan 8.230 nan 0.000 0.432 135 N N -0.842 117.849 118.700 -0.015 0.000 2.104 135 N HA -0.278 4.560 4.740 0.163 0.000 0.190 135 N C 1.974 177.526 175.510 0.071 0.000 1.024 135 N CA 2.059 55.122 53.050 0.021 0.000 0.853 135 N CB -0.270 38.215 38.487 -0.003 0.000 1.008 135 N HN 0.496 nan 8.380 nan 0.000 0.424 136 M N -1.110 118.542 119.600 0.086 0.000 2.117 136 M HA -0.200 4.378 4.480 0.163 0.000 0.262 136 M C 1.160 177.657 176.300 0.328 0.000 1.065 136 M CA 1.386 56.802 55.300 0.194 0.000 1.114 136 M CB -0.190 32.571 32.600 0.269 0.000 1.361 136 M HN 0.193 nan 8.290 nan 0.000 0.408 137 Y N 0.705 121.076 120.300 0.118 0.000 2.224 137 Y HA -0.131 4.442 4.550 0.037 0.000 0.289 137 Y C 2.524 178.429 175.900 0.009 0.000 1.146 137 Y CA 1.148 59.281 58.100 0.055 0.000 1.182 137 Y CB -1.093 37.411 38.460 0.075 0.000 0.983 137 Y HN 0.290 nan 8.280 nan 0.000 0.524 138 R N 0.310 120.919 120.500 0.182 0.000 2.113 138 R HA -0.230 4.208 4.340 0.163 0.000 0.244 138 R C 2.063 178.394 176.300 0.053 0.000 1.142 138 R CA 2.057 58.207 56.100 0.085 0.000 0.953 138 R CB -0.332 30.004 30.300 0.060 0.000 0.860 138 R HN 0.500 nan 8.270 nan 0.000 0.438 139 E N 0.229 120.469 120.200 0.067 0.000 2.072 139 E HA -0.172 4.276 4.350 0.163 0.000 0.191 139 E C 1.994 178.605 176.600 0.018 0.000 0.985 139 E CA 1.072 57.499 56.400 0.045 0.000 0.801 139 E CB 0.024 29.760 29.700 0.059 0.000 0.750 139 E HN 0.320 nan 8.360 nan 0.000 0.452 140 K N 0.702 121.111 120.400 0.014 0.000 2.097 140 K HA -0.100 4.317 4.320 0.163 0.000 0.206 140 K C 2.221 178.733 176.600 -0.146 0.000 1.049 140 K CA 0.894 57.137 56.287 -0.074 0.000 0.933 140 K CB -0.103 32.323 32.500 -0.124 0.000 0.717 140 K HN 0.001 nan 8.250 nan 0.000 0.442 141 R N 0.565 120.992 120.500 -0.122 0.000 2.096 141 R HA -0.071 4.366 4.340 0.163 0.000 0.235 141 R C 2.464 178.703 176.300 -0.101 0.000 1.127 141 R CA 0.960 56.975 56.100 -0.141 0.000 0.968 141 R CB -0.167 30.082 30.300 -0.086 0.000 0.861 141 R HN 0.083 nan 8.270 nan 0.000 0.440 142 R N 0.966 121.435 120.500 -0.052 0.000 2.073 142 R HA -0.113 4.325 4.340 0.163 0.000 0.234 142 R C 2.009 178.291 176.300 -0.029 0.000 1.134 142 R CA 1.534 57.616 56.100 -0.029 0.000 0.952 142 R CB -0.476 29.821 30.300 -0.005 0.000 0.850 142 R HN 0.125 nan 8.270 nan 0.000 0.433 143 V N 1.393 121.291 119.914 -0.028 0.000 2.343 143 V HA -0.240 3.977 4.120 0.163 0.000 0.247 143 V C 2.649 178.729 176.094 -0.024 0.000 1.051 143 V CA 1.930 64.232 62.300 0.003 0.000 1.036 143 V CB -0.506 31.337 31.823 0.032 0.000 0.654 143 V HN 0.378 nan 8.190 nan 0.000 0.451 144 R N -0.221 120.197 120.500 -0.137 0.000 2.083 144 R HA -0.218 4.219 4.340 0.163 0.000 0.237 144 R C 2.472 178.703 176.300 -0.114 0.000 1.137 144 R CA 1.766 57.743 56.100 -0.205 0.000 0.951 144 R CB -0.536 29.506 30.300 -0.431 0.000 0.851 144 R HN 0.573 nan 8.270 nan 0.000 0.434 145 Q N 1.278 121.024 119.800 -0.089 0.000 2.061 145 Q HA -0.209 4.229 4.340 0.163 0.000 0.204 145 Q C 2.073 178.059 176.000 -0.023 0.000 0.984 145 Q CA 1.590 57.362 55.803 -0.051 0.000 0.846 145 Q CB -0.246 28.469 28.738 -0.038 0.000 0.902 145 Q HN 0.270 nan 8.270 nan 0.000 0.421 146 L N 0.697 121.915 121.223 -0.009 0.000 2.017 146 L HA -0.129 4.309 4.340 0.163 0.000 0.208 146 L C 2.535 179.423 176.870 0.029 0.000 1.073 146 L CA 1.442 56.289 54.840 0.011 0.000 0.745 146 L CB -0.945 41.125 42.059 0.018 0.000 0.894 146 L HN 0.076 nan 8.230 nan 0.000 0.432 147 V N 0.003 119.949 119.914 0.054 0.000 2.252 147 V HA -0.346 3.872 4.120 0.163 0.000 0.249 147 V C 2.534 178.668 176.094 0.067 0.000 1.056 147 V CA 2.309 64.672 62.300 0.105 0.000 1.022 147 V CB -0.654 31.280 31.823 0.186 0.000 0.641 147 V HN 0.536 nan 8.190 nan 0.000 0.445 148 E N -0.450 119.743 120.200 -0.011 0.000 2.072 148 E HA -0.200 4.248 4.350 0.163 0.000 0.190 148 E C 2.208 178.839 176.600 0.051 0.000 0.982 148 E CA 1.167 57.577 56.400 0.015 0.000 0.803 148 E CB -0.154 29.514 29.700 -0.054 0.000 0.755 148 E HN 0.678 nan 8.360 nan 0.000 0.453 149 E N 0.539 120.756 120.200 0.028 0.000 2.204 149 E HA -0.077 4.371 4.350 0.163 0.000 0.194 149 E C 1.719 178.339 176.600 0.033 0.000 0.989 149 E CA 0.722 57.139 56.400 0.029 0.000 0.824 149 E CB 0.100 29.809 29.700 0.016 0.000 0.756 149 E HN 0.026 nan 8.360 nan 0.000 0.477 150 S N -0.486 115.237 115.700 0.038 0.000 2.603 150 S HA 0.096 4.664 4.470 0.163 0.000 0.220 150 S C 1.302 175.931 174.600 0.049 0.000 0.967 150 S CA 0.484 58.704 58.200 0.034 0.000 0.920 150 S CB 0.567 63.781 63.200 0.024 0.000 0.773 150 S HN 0.494 nan 8.310 nan 0.000 0.529 151 G N 2.023 110.867 108.800 0.073 0.000 2.225 151 G HA2 -0.231 3.827 3.960 0.163 0.000 0.267 151 G HA3 -0.231 3.827 3.960 0.163 0.000 0.267 151 G C -0.015 174.949 174.900 0.106 0.000 1.024 151 G CA -0.172 44.981 45.100 0.088 0.000 0.784 151 G HN 0.440 nan 8.290 nan 0.000 0.507 152 I N 1.596 122.249 120.570 0.138 0.000 2.441 152 I HA 0.251 4.519 4.170 0.163 0.000 0.287 152 I C -1.458 174.803 176.117 0.240 0.000 1.049 152 I CA -2.958 58.436 61.300 0.156 0.000 1.381 152 I CB 0.343 38.440 38.000 0.161 0.000 1.409 152 I HN -0.049 nan 8.210 nan 0.000 0.523 153 P HA 0.206 nan 4.420 nan 0.000 0.268 153 P C -0.949 176.423 177.300 0.120 0.000 1.204 153 P CA 0.230 63.364 63.100 0.057 0.000 0.768 153 P CB 0.339 32.034 31.700 -0.008 0.000 0.842 154 F N -0.984 118.920 119.950 -0.077 0.000 2.613 154 F HA 0.795 5.421 4.527 0.165 0.000 0.314 154 F C -1.017 174.597 175.800 -0.309 0.000 1.075 154 F CA -0.911 56.983 58.000 -0.176 0.000 0.945 154 F CB 1.464 40.306 39.000 -0.263 0.000 1.310 154 F HN 0.069 nan 8.300 nan 0.000 0.467 155 T N 1.629 116.092 114.554 -0.152 0.000 2.928 155 T HA 0.408 4.856 4.350 0.163 0.000 0.296 155 T C -1.866 172.752 174.700 -0.136 0.000 1.000 155 T CA -0.510 61.465 62.100 -0.209 0.000 0.989 155 T CB 0.770 69.563 68.868 -0.126 0.000 1.005 155 T HN 0.452 nan 8.240 nan 0.000 0.442 156 Y N 2.850 123.145 120.300 -0.007 0.000 2.353 156 Y HA 0.439 5.092 4.550 0.172 0.000 0.340 156 Y C 0.345 176.096 175.900 -0.249 0.000 0.972 156 Y CA -2.001 55.999 58.100 -0.166 0.000 1.157 156 Y CB 0.390 38.768 38.460 -0.136 0.000 1.157 156 Y HN 0.434 nan 8.280 nan 0.000 0.495 157 I N 4.012 124.428 120.570 -0.257 0.000 2.329 157 I HA 0.047 4.315 4.170 0.163 0.000 0.295 157 I C -0.219 175.687 176.117 -0.351 0.000 1.109 157 I CA -0.286 60.816 61.300 -0.331 0.000 1.297 157 I CB -0.241 37.375 38.000 -0.640 0.000 1.433 157 I HN 0.607 nan 8.210 nan 0.000 0.509 158 C N 6.377 125.556 119.300 -0.202 0.000 2.170 158 C HA 0.215 4.772 4.460 0.163 0.000 0.339 158 C C 1.425 176.359 174.990 -0.094 0.000 1.056 158 C CA -0.804 58.125 59.018 -0.147 0.000 1.535 158 C CB -0.980 26.689 27.740 -0.119 0.000 1.785 158 C HN 0.906 nan 8.230 nan 0.000 0.440 159 C N 1.520 120.633 119.300 -0.312 0.000 2.589 159 C HA 0.281 4.839 4.460 0.163 0.000 0.307 159 C C 1.017 175.895 174.990 -0.187 0.000 1.328 159 C CA -0.877 57.797 59.018 -0.574 0.000 1.742 159 C CB -2.275 24.774 27.740 -1.153 0.000 2.037 159 C HN 0.896 nan 8.230 nan 0.000 0.592 160 N N 1.308 119.995 118.700 -0.021 0.000 1.192 160 N HA -0.203 4.635 4.740 0.163 0.000 0.127 160 N C -0.129 175.396 175.510 0.024 0.000 0.811 160 N CA 1.712 54.809 53.050 0.078 0.000 0.897 160 N CB -1.387 37.148 38.487 0.080 0.000 1.110 160 N HN 0.615 nan 8.380 nan 0.000 0.573 161 S N 0.631 116.326 115.700 -0.008 0.000 2.462 161 S HA 0.537 5.105 4.470 0.163 0.000 0.294 161 S C 0.360 175.054 174.600 0.157 0.000 1.144 161 S CA -0.614 57.615 58.200 0.049 0.000 1.088 161 S CB 1.283 64.450 63.200 -0.055 0.000 1.009 161 S HN 0.427 nan 8.310 nan 0.000 0.484 162 I N 3.149 123.843 120.570 0.207 0.000 2.752 162 I HA 0.137 4.404 4.170 0.163 0.000 0.287 162 I C 0.622 176.971 176.117 0.385 0.000 1.188 162 I CA -0.109 61.333 61.300 0.237 0.000 1.427 162 I CB 0.439 38.585 38.000 0.243 0.000 1.365 162 I HN 0.714 nan 8.210 nan 0.000 0.585 163 A N 6.682 129.713 122.820 0.351 0.000 2.489 163 A HA 0.471 4.889 4.320 0.163 0.000 0.289 163 A C 0.079 177.944 177.584 0.469 0.000 1.216 163 A CA 0.635 52.910 52.037 0.397 0.000 0.883 163 A CB -0.699 18.466 19.000 0.276 0.000 1.110 163 A HN 0.828 nan 8.150 nan 0.000 0.523 164 S N 2.324 118.303 115.700 0.465 0.000 2.661 164 S HA 0.542 5.110 4.470 0.163 0.000 0.268 164 S C -0.837 173.907 174.600 0.240 0.000 1.162 164 S CA -0.787 57.664 58.200 0.419 0.000 0.817 164 S CB 0.593 64.003 63.200 0.350 0.000 1.141 164 S HN 0.978 nan 8.310 nan 0.000 0.477 165 W N 3.532 124.742 121.300 -0.150 0.000 2.345 165 W HA 0.382 5.145 4.660 0.171 0.000 0.308 165 W C -2.533 173.825 176.519 -0.268 0.000 1.273 165 W CA -1.945 55.191 57.345 -0.348 0.000 1.243 165 W CB 1.145 30.138 29.460 -0.778 0.000 1.260 165 W HN 0.540 nan 8.180 nan 0.000 0.509 166 P HA 0.006 nan 4.420 nan 0.000 0.230 166 P C -0.883 176.401 177.300 -0.026 0.000 1.791 166 P CA 0.040 63.031 63.100 -0.181 0.000 1.020 166 P CB -0.621 31.050 31.700 -0.048 0.000 1.977 167 Y N 1.078 121.527 120.300 0.250 0.000 2.610 167 Y HA -0.105 4.542 4.550 0.162 0.000 0.332 167 Y C 2.179 178.234 175.900 0.258 0.000 1.201 167 Y CA -0.004 58.304 58.100 0.347 0.000 1.465 167 Y CB 0.027 38.621 38.460 0.223 0.000 1.283 167 Y HN 0.331 nan 8.280 nan 0.000 0.563 168 Y N 1.176 121.725 120.300 0.416 0.000 2.497 168 Y HA -0.151 4.493 4.550 0.158 0.000 0.292 168 Y C 0.981 176.972 175.900 0.152 0.000 1.137 168 Y CA 1.361 59.581 58.100 0.200 0.000 1.285 168 Y CB -0.134 38.429 38.460 0.172 0.000 0.991 168 Y HN 0.581 nan 8.280 nan 0.000 0.556 169 N N -1.126 117.217 118.700 -0.595 0.000 2.143 169 N HA 0.050 4.888 4.740 0.163 0.000 0.222 169 N C -0.363 175.004 175.510 -0.238 0.000 1.264 169 N CA -0.198 52.490 53.050 -0.603 0.000 0.897 169 N CB -0.618 37.252 38.487 -1.029 0.000 1.092 169 N HN 0.323 nan 8.380 nan 0.000 0.516 177 L N -0.395 120.718 121.223 -0.183 0.000 2.304 177 L HA 1.098 5.536 4.340 0.163 0.000 0.268 177 L C -2.406 174.221 176.870 -0.404 0.000 1.010 177 L CA -2.128 52.449 54.840 -0.437 0.000 0.813 177 L CB 0.680 42.516 42.059 -0.372 0.000 1.315 177 L HN 0.779 nan 8.230 nan 0.000 0.445 178 P HA 0.390 nan 4.420 nan 0.000 0.271 178 P C -2.617 174.231 177.300 -0.753 0.000 1.233 178 P CA -1.078 61.366 63.100 -1.092 0.000 0.789 178 P CB -0.447 30.017 31.700 -2.060 0.000 0.951 179 P HA 0.139 nan 4.420 nan 0.000 0.274 179 P C 0.294 177.407 177.300 -0.311 0.000 1.231 179 P CA 0.009 62.804 63.100 -0.508 0.000 0.790 179 P CB 0.229 31.492 31.700 -0.728 0.000 0.951 180 T N -4.010 110.397 114.554 -0.245 0.000 3.091 180 T HA 0.145 4.592 4.350 0.163 0.000 0.277 180 T C 0.426 175.003 174.700 -0.206 0.000 0.996 180 T CA -0.067 61.938 62.100 -0.158 0.000 0.897 180 T CB -0.372 68.466 68.868 -0.051 0.000 1.109 180 T HN 0.318 nan 8.240 nan 0.000 0.534 181 D N 1.932 122.157 120.400 -0.291 0.000 3.012 181 D HA 0.248 4.986 4.640 0.163 0.000 0.284 181 D C 0.373 176.601 176.300 -0.120 0.000 1.259 181 D CA 0.168 54.058 54.000 -0.184 0.000 1.036 181 D CB -0.271 40.428 40.800 -0.168 0.000 1.167 181 D HN 0.580 nan 8.370 nan 0.000 0.429 182 F N -1.967 117.806 119.950 -0.295 0.000 2.668 182 F HA 0.661 5.285 4.527 0.162 0.000 0.309 182 F C -1.577 173.999 175.800 -0.374 0.000 1.117 182 F CA -1.920 55.904 58.000 -0.294 0.000 0.951 182 F CB 0.962 39.896 39.000 -0.110 0.000 1.323 182 F HN -0.297 nan 8.300 nan 0.000 0.451 183 F N 1.646 121.662 119.950 0.109 0.000 2.408 183 F HA 0.440 5.064 4.527 0.163 0.000 0.344 183 F C 0.134 176.024 175.800 0.149 0.000 1.112 183 F CA -0.464 57.530 58.000 -0.011 0.000 1.096 183 F CB 1.595 40.600 39.000 0.008 0.000 1.129 183 F HN 0.432 nan 8.300 nan 0.000 0.486 184 Q N 4.405 124.381 119.800 0.293 0.000 2.331 184 Q HA 0.407 4.845 4.340 0.163 0.000 0.257 184 Q C -0.810 175.151 176.000 -0.065 0.000 0.957 184 Q CA -0.474 55.440 55.803 0.184 0.000 0.923 184 Q CB 1.683 30.543 28.738 0.204 0.000 1.212 184 Q HN 0.383 nan 8.270 nan 0.000 0.443 185 I N 3.371 123.895 120.570 -0.077 0.000 2.354 185 I HA 0.214 4.482 4.170 0.163 0.000 0.292 185 I C -0.374 175.612 176.117 -0.219 0.000 0.989 185 I CA -0.980 60.197 61.300 -0.204 0.000 1.188 185 I CB 0.292 38.276 38.000 -0.028 0.000 1.342 185 I HN 0.488 nan 8.210 nan 0.000 0.457 186 Y N 4.265 124.579 120.300 0.023 0.000 2.402 186 Y HA 0.475 5.129 4.550 0.173 0.000 0.333 186 Y C 1.481 177.422 175.900 0.068 0.000 1.076 186 Y CA 0.484 58.613 58.100 0.050 0.000 1.299 186 Y CB 0.026 38.519 38.460 0.055 0.000 1.197 186 Y HN 0.930 nan 8.280 nan 0.000 0.517 187 G N 3.101 112.031 108.800 0.217 0.000 2.634 187 G HA2 -0.450 3.608 3.960 0.163 0.000 0.309 187 G HA3 -0.450 3.608 3.960 0.163 0.000 0.309 187 G C 0.746 175.706 174.900 0.099 0.000 1.265 187 G CA 0.774 45.960 45.100 0.143 0.000 0.998 187 G HN 0.815 nan 8.290 nan 0.000 0.551 188 D N 1.222 121.673 120.400 0.085 0.000 2.349 188 D HA 0.342 5.079 4.640 0.163 0.000 0.224 188 D C 1.941 178.273 176.300 0.053 0.000 1.029 188 D CA 1.309 55.345 54.000 0.059 0.000 0.879 188 D CB -0.700 40.129 40.800 0.048 0.000 0.906 188 D HN 2.161 nan 8.370 nan 0.000 0.528 189 G N 0.796 109.638 108.800 0.069 0.000 2.180 189 G HA2 -0.394 3.663 3.960 0.163 0.000 0.263 189 G HA3 -0.394 3.663 3.960 0.163 0.000 0.263 189 G C 0.531 175.465 174.900 0.057 0.000 0.989 189 G CA 0.451 45.580 45.100 0.047 0.000 0.692 189 G HN 0.576 nan 8.290 nan 0.000 0.526 190 N N -0.670 118.071 118.700 0.068 0.000 2.282 190 N HA 0.318 5.155 4.740 0.163 0.000 0.240 190 N C -0.098 175.442 175.510 0.050 0.000 1.182 190 N CA -0.125 52.954 53.050 0.048 0.000 0.874 190 N CB 0.508 39.012 38.487 0.028 0.000 1.126 190 N HN 0.134 nan 8.380 nan 0.000 0.516 191 V N 2.098 122.069 119.914 0.097 0.000 2.370 191 V HA 0.273 4.490 4.120 0.163 0.000 0.279 191 V C 0.157 176.287 176.094 0.060 0.000 1.029 191 V CA -0.762 61.576 62.300 0.062 0.000 0.870 191 V CB 1.401 33.267 31.823 0.071 0.000 0.984 191 V HN 0.087 nan 8.190 nan 0.000 0.451 192 K N 3.346 123.715 120.400 -0.051 0.000 2.295 192 K HA 0.723 5.141 4.320 0.163 0.000 0.270 192 K C -0.003 176.441 176.600 -0.260 0.000 1.011 192 K CA 0.073 56.282 56.287 -0.129 0.000 0.953 192 K CB 1.655 34.020 32.500 -0.225 0.000 0.956 192 K HN 0.827 nan 8.250 nan 0.000 0.477 193 A N 2.448 125.078 122.820 -0.316 0.000 2.569 193 A HA 0.648 5.066 4.320 0.163 0.000 0.290 193 A C -1.725 175.447 177.584 -0.686 0.000 1.136 193 A CA -0.750 50.953 52.037 -0.556 0.000 0.710 193 A CB 0.898 19.459 19.000 -0.731 0.000 1.303 193 A HN 0.569 nan 8.150 nan 0.000 0.413 194 Y N -0.301 119.681 120.300 -0.530 0.000 2.331 194 Y HA 0.604 5.247 4.550 0.155 0.000 0.338 194 Y C -0.842 174.749 175.900 -0.515 0.000 0.992 194 Y CA 0.018 57.894 58.100 -0.374 0.000 1.121 194 Y CB 1.556 39.891 38.460 -0.209 0.000 1.184 194 Y HN 0.482 nan 8.280 nan 0.000 0.469 195 F N 2.535 122.578 119.950 0.156 0.000 2.467 195 F HA 0.635 5.265 4.527 0.172 0.000 0.336 195 F C -0.634 175.254 175.800 0.146 0.000 1.123 195 F CA -1.144 56.934 58.000 0.130 0.000 0.964 195 F CB 1.388 40.434 39.000 0.077 0.000 1.136 195 F HN 0.045 nan 8.300 nan 0.000 0.447 196 V N 2.863 122.961 119.914 0.306 0.000 2.531 196 V HA 0.680 4.898 4.120 0.163 0.000 0.301 196 V C 0.067 176.282 176.094 0.202 0.000 1.034 196 V CA -1.339 61.142 62.300 0.303 0.000 0.865 196 V CB 1.490 33.516 31.823 0.338 0.000 0.995 196 V HN 0.929 nan 8.190 nan 0.000 0.424 197 A N 3.340 126.265 122.820 0.176 0.000 2.540 197 A HA 0.452 4.870 4.320 0.163 0.000 0.239 197 A C 1.667 179.135 177.584 -0.192 0.000 1.061 197 A CA 0.615 52.660 52.037 0.013 0.000 0.758 197 A CB 0.118 19.127 19.000 0.015 0.000 0.991 197 A HN 1.344 nan 8.150 nan 0.000 0.502 198 G N 1.344 109.826 108.800 -0.529 0.000 2.505 198 G HA2 -0.331 3.726 3.960 0.163 0.000 0.220 198 G HA3 -0.331 3.726 3.960 0.163 0.000 0.220 198 G C 1.565 175.758 174.900 -1.179 0.000 1.145 198 G CA 1.992 46.269 45.100 -1.372 0.000 0.761 198 G HN 1.247 nan 8.290 nan 0.000 0.571 199 T N -1.492 112.655 114.554 -0.678 0.000 2.788 199 T HA -0.094 4.353 4.350 0.163 0.000 0.268 199 T C 1.829 176.462 174.700 -0.112 0.000 1.044 199 T CA 1.737 63.715 62.100 -0.204 0.000 1.139 199 T CB -0.224 68.609 68.868 -0.058 0.000 0.867 199 T HN 0.163 nan 8.240 nan 0.000 0.454 200 D N 1.103 121.467 120.400 -0.059 0.000 2.183 200 D HA 0.121 4.859 4.640 0.163 0.000 0.203 200 D C 2.097 178.580 176.300 0.304 0.000 0.969 200 D CA 0.504 54.567 54.000 0.105 0.000 0.842 200 D CB -0.265 40.601 40.800 0.110 0.000 0.957 200 D HN 0.446 nan 8.370 nan 0.000 0.484 201 I N 1.010 121.671 120.570 0.153 0.000 2.163 201 I HA -0.218 4.050 4.170 0.163 0.000 0.243 201 I C 2.539 178.767 176.117 0.186 0.000 1.085 201 I CA 1.505 62.896 61.300 0.152 0.000 1.347 201 I CB -0.524 37.432 38.000 -0.073 0.000 1.044 201 I HN 0.024 nan 8.210 nan 0.000 0.408 202 G N 0.737 109.578 108.800 0.069 0.000 2.453 202 G HA2 -0.302 3.756 3.960 0.163 0.000 0.215 202 G HA3 -0.302 3.756 3.960 0.163 0.000 0.215 202 G C 1.665 176.582 174.900 0.027 0.000 1.201 202 G CA 1.012 46.156 45.100 0.073 0.000 0.784 202 G HN 0.314 nan 8.290 nan 0.000 0.545 203 K N -0.466 119.886 120.400 -0.081 0.000 2.020 203 K HA -0.128 4.290 4.320 0.163 0.000 0.212 203 K C 2.261 178.644 176.600 -0.361 0.000 1.050 203 K CA 1.697 57.801 56.287 -0.305 0.000 0.929 203 K CB -0.355 31.814 32.500 -0.551 0.000 0.714 203 K HN 0.307 nan 8.250 nan 0.000 0.443 204 F N 0.947 120.864 119.950 -0.055 0.000 2.206 204 F HA -0.082 4.543 4.527 0.164 0.000 0.298 204 F C 2.573 178.449 175.800 0.127 0.000 1.090 204 F CA 1.218 59.182 58.000 -0.059 0.000 1.323 204 F CB -0.776 38.161 39.000 -0.106 0.000 1.028 204 F HN 0.073 nan 8.300 nan 0.000 0.492 205 T N 0.341 115.159 114.554 0.440 0.000 2.635 205 T HA -0.233 4.214 4.350 0.163 0.000 0.267 205 T C 2.067 176.875 174.700 0.179 0.000 1.040 205 T CA 1.590 63.902 62.100 0.353 0.000 1.156 205 T CB -0.211 68.889 68.868 0.385 0.000 0.863 205 T HN 0.033 nan 8.240 nan 0.000 0.430 206 M N 0.950 120.600 119.600 0.083 0.000 2.229 206 M HA 0.038 4.616 4.480 0.163 0.000 0.264 206 M C 2.037 178.322 176.300 -0.024 0.000 1.063 206 M CA 1.261 56.574 55.300 0.021 0.000 1.114 206 M CB -0.964 31.621 32.600 -0.025 0.000 1.387 206 M HN 0.258 nan 8.290 nan 0.000 0.420 207 K N -0.049 120.288 120.400 -0.106 0.000 2.160 207 K HA -0.152 4.266 4.320 0.163 0.000 0.206 207 K C 1.917 178.539 176.600 0.037 0.000 1.047 207 K CA 1.960 58.144 56.287 -0.171 0.000 0.930 207 K CB -0.465 31.674 32.500 -0.601 0.000 0.720 207 K HN 0.540 nan 8.250 nan 0.000 0.450 208 T N -1.074 113.557 114.554 0.128 0.000 3.023 208 T HA -0.040 4.408 4.350 0.163 0.000 0.266 208 T C 2.015 176.769 174.700 0.090 0.000 1.093 208 T CA 0.814 63.019 62.100 0.175 0.000 1.129 208 T CB -0.462 68.511 68.868 0.174 0.000 0.899 208 T HN 0.101 nan 8.240 nan 0.000 0.491 209 V N 1.241 121.196 119.914 0.068 0.000 2.594 209 V HA -0.001 4.217 4.120 0.163 0.000 0.253 209 V C 1.254 177.369 176.094 0.036 0.000 1.069 209 V CA 1.713 64.043 62.300 0.051 0.000 1.082 209 V CB -0.838 31.020 31.823 0.060 0.000 0.680 209 V HN 0.689 nan 8.190 nan 0.000 0.469 210 D N -1.630 118.793 120.400 0.037 0.000 2.620 210 D HA 0.176 4.914 4.640 0.163 0.000 0.260 210 D C -0.036 176.282 176.300 0.029 0.000 1.367 210 D CA -0.390 53.626 54.000 0.027 0.000 0.805 210 D CB -0.471 40.345 40.800 0.027 0.000 1.096 210 D HN 0.426 nan 8.370 nan 0.000 0.488 211 D N 0.898 121.324 120.400 0.044 0.000 2.312 211 D HA -0.012 4.726 4.640 0.163 0.000 0.252 211 D C 1.285 177.586 176.300 0.003 0.000 1.150 211 D CA -0.330 53.701 54.000 0.051 0.000 0.870 211 D CB 2.364 43.232 40.800 0.113 0.000 1.153 211 D HN -0.101 nan 8.370 nan 0.000 0.457 212 V N 5.617 125.527 119.914 -0.007 0.000 2.469 212 V HA -0.238 3.979 4.120 0.163 0.000 0.251 212 V C 2.055 178.116 176.094 -0.054 0.000 1.064 212 V CA 1.840 64.121 62.300 -0.032 0.000 1.066 212 V CB -0.200 31.607 31.823 -0.026 0.000 0.667 212 V HN 0.522 nan 8.190 nan 0.000 0.461 213 R N -0.025 120.444 120.500 -0.052 0.000 2.276 213 R HA -0.004 4.434 4.340 0.163 0.000 0.203 213 R C 1.770 178.016 176.300 -0.090 0.000 1.017 213 R CA 1.304 57.359 56.100 -0.075 0.000 1.010 213 R CB -0.269 29.975 30.300 -0.093 0.000 0.900 213 R HN 0.745 nan 8.270 nan 0.000 0.469 214 T N -2.218 112.287 114.554 -0.082 0.000 3.092 214 T HA 0.160 4.608 4.350 0.163 0.000 0.258 214 T C 0.385 174.979 174.700 -0.178 0.000 1.031 214 T CA -0.508 61.531 62.100 -0.103 0.000 0.925 214 T CB 0.104 68.945 68.868 -0.043 0.000 1.036 214 T HN -0.037 nan 8.240 nan 0.000 0.544 215 L N 3.139 124.252 121.223 -0.184 0.000 2.534 215 L HA 0.287 4.725 4.340 0.163 0.000 0.271 215 L C -0.195 176.411 176.870 -0.441 0.000 1.178 215 L CA 0.594 55.272 54.840 -0.270 0.000 0.907 215 L CB -0.848 41.102 42.059 -0.183 0.000 1.164 215 L HN 0.303 nan 8.230 nan 0.000 0.482 216 N N 2.480 120.677 118.700 -0.838 0.000 2.735 216 N HA -0.200 4.638 4.740 0.163 0.000 0.248 216 N C -0.870 174.147 175.510 -0.822 0.000 1.083 216 N CA 0.936 53.081 53.050 -1.507 0.000 0.703 216 N CB -0.911 37.056 38.487 -0.867 0.000 1.005 216 N HN 0.595 nan 8.380 nan 0.000 0.550 217 K N -0.387 119.688 120.400 -0.542 0.000 2.340 217 K HA 0.507 4.924 4.320 0.163 0.000 0.244 217 K C 0.029 176.565 176.600 -0.106 0.000 0.973 217 K CA -0.594 55.579 56.287 -0.191 0.000 0.828 217 K CB 1.654 34.071 32.500 -0.138 0.000 1.226 217 K HN -0.102 nan 8.250 nan 0.000 0.437 218 S N 0.783 116.490 115.700 0.012 0.000 2.475 218 S HA 0.318 4.886 4.470 0.163 0.000 0.281 218 S C -0.211 174.276 174.600 -0.188 0.000 1.198 218 S CA -0.733 57.440 58.200 -0.045 0.000 1.063 218 S CB 0.782 63.976 63.200 -0.010 0.000 0.972 218 S HN 0.246 nan 8.310 nan 0.000 0.486 219 V N 5.817 125.613 119.914 -0.197 0.000 2.328 219 V HA 0.293 4.511 4.120 0.163 0.000 0.278 219 V C -0.154 175.882 176.094 -0.096 0.000 1.021 219 V CA -0.691 61.553 62.300 -0.092 0.000 0.838 219 V CB 0.476 32.332 31.823 0.056 0.000 0.999 219 V HN 0.806 nan 8.190 nan 0.000 0.447 220 H N 4.495 123.637 119.070 0.121 0.000 2.473 220 H HA 0.401 5.050 4.556 0.155 0.000 0.327 220 H C -1.023 174.365 175.328 0.099 0.000 1.105 220 H CA -0.481 55.646 56.048 0.132 0.000 1.280 220 H CB 1.570 31.354 29.762 0.036 0.000 1.450 220 H HN 0.429 nan 8.280 nan 0.000 0.492 221 F N 2.539 122.428 119.950 -0.101 0.000 2.335 221 F HA 0.299 4.924 4.527 0.163 0.000 0.365 221 F C 1.018 176.479 175.800 -0.566 0.000 1.122 221 F CA -0.516 57.340 58.000 -0.240 0.000 1.151 221 F CB 0.435 39.379 39.000 -0.094 0.000 1.282 221 F HN 0.270 nan 8.300 nan 0.000 0.513 222 R N 3.729 123.850 120.500 -0.633 0.000 2.983 222 R HA 0.225 4.663 4.340 0.163 0.000 0.300 222 R C -2.651 173.217 176.300 -0.721 0.000 1.367 222 R CA -1.560 53.837 56.100 -1.171 0.000 1.564 222 R CB 0.514 30.199 30.300 -1.024 0.000 1.314 222 R HN 0.228 nan 8.270 nan 0.000 0.622 223 P HA -0.017 nan 4.420 nan 0.000 0.270 223 P C 0.798 178.038 177.300 -0.100 0.000 1.242 223 P CA 0.320 63.092 63.100 -0.547 0.000 0.768 223 P CB 1.453 32.654 31.700 -0.833 0.000 0.820 224 S N 2.098 117.755 115.700 -0.072 0.000 2.399 224 S HA -0.151 4.416 4.470 0.163 0.000 0.231 224 S C 1.563 176.176 174.600 0.023 0.000 1.022 224 S CA 0.966 59.186 58.200 0.032 0.000 0.983 224 S CB -1.197 61.997 63.200 -0.010 0.000 0.803 224 S HN 0.484 nan 8.310 nan 0.000 0.480 225 C N 1.871 121.174 119.300 0.005 0.000 2.500 225 C HA 0.267 4.825 4.460 0.163 0.000 0.273 225 C C 1.448 176.458 174.990 0.033 0.000 1.428 225 C CA 0.093 59.121 59.018 0.017 0.000 1.766 225 C CB -1.610 26.146 27.740 0.026 0.000 1.817 225 C HN 0.585 nan 8.230 nan 0.000 0.543 226 N N -0.706 118.030 118.700 0.060 0.000 2.234 226 N HA 0.114 4.952 4.740 0.163 0.000 0.227 226 N C -0.415 175.171 175.510 0.126 0.000 1.151 226 N CA 0.056 53.176 53.050 0.117 0.000 0.865 226 N CB 0.060 38.641 38.487 0.156 0.000 1.066 226 N HN 0.357 nan 8.380 nan 0.000 0.515 227 C N 1.867 121.160 119.300 -0.013 0.000 2.227 227 C HA 0.570 5.127 4.460 0.163 0.000 0.333 227 C C -0.548 174.374 174.990 -0.114 0.000 1.145 227 C CA -0.498 58.349 59.018 -0.285 0.000 1.643 227 C CB -2.081 25.398 27.740 -0.434 0.000 2.185 227 C HN 0.258 nan 8.230 nan 0.000 0.497 228 L N 6.348 127.582 121.223 0.018 0.000 2.445 228 L HA 0.497 4.935 4.340 0.163 0.000 0.262 228 L C -0.456 176.531 176.870 0.195 0.000 0.974 228 L CA -0.605 54.297 54.840 0.103 0.000 0.822 228 L CB 2.051 44.180 42.059 0.117 0.000 1.339 228 L HN 0.703 nan 8.230 nan 0.000 0.409 229 N N 0.563 119.328 118.700 0.108 0.000 2.413 229 N HA 0.307 5.145 4.740 0.163 0.000 0.266 229 N C 0.682 176.247 175.510 0.092 0.000 1.238 229 N CA -0.828 52.313 53.050 0.152 0.000 0.972 229 N CB 0.648 39.185 38.487 0.084 0.000 1.210 229 N HN 0.296 nan 8.380 nan 0.000 0.547 230 I N -0.124 120.472 120.570 0.043 0.000 2.286 230 I HA -0.174 4.094 4.170 0.163 0.000 0.248 230 I C 1.927 177.967 176.117 -0.127 0.000 1.115 230 I CA 0.912 62.103 61.300 -0.180 0.000 1.392 230 I CB -1.574 36.228 38.000 -0.331 0.000 1.065 230 I HN 0.552 nan 8.210 nan 0.000 0.418 231 N N 0.459 119.121 118.700 -0.064 0.000 2.104 231 N HA -0.201 4.637 4.740 0.163 0.000 0.190 231 N C 1.842 177.314 175.510 -0.063 0.000 1.024 231 N CA 1.631 54.643 53.050 -0.064 0.000 0.853 231 N CB -0.328 38.141 38.487 -0.030 0.000 1.008 231 N HN 0.634 nan 8.380 nan 0.000 0.424 232 E N 0.224 120.400 120.200 -0.039 0.000 2.107 232 E HA -0.093 4.355 4.350 0.163 0.000 0.191 232 E C 1.862 178.439 176.600 -0.037 0.000 0.982 232 E CA 0.324 56.705 56.400 -0.032 0.000 0.809 232 E CB -0.051 29.637 29.700 -0.020 0.000 0.756 232 E HN 0.085 nan 8.360 nan 0.000 0.459 233 L N 1.046 122.225 121.223 -0.074 0.000 2.042 233 L HA -0.188 4.250 4.340 0.163 0.000 0.210 233 L C 2.266 179.279 176.870 0.238 0.000 1.076 233 L CA 1.905 56.721 54.840 -0.041 0.000 0.749 233 L CB -0.708 41.176 42.059 -0.290 0.000 0.893 233 L HN 0.077 nan 8.230 nan 0.000 0.432 234 A N -1.861 121.002 122.820 0.072 0.000 1.883 234 A HA -0.219 4.199 4.320 0.163 0.000 0.217 234 A C 2.429 179.915 177.584 -0.163 0.000 1.186 234 A CA 2.133 53.941 52.037 -0.383 0.000 0.624 234 A CB -0.905 17.487 19.000 -1.013 0.000 0.822 234 A HN 0.475 nan 8.150 nan 0.000 0.444 235 S N -0.513 115.149 115.700 -0.064 0.000 2.382 235 S HA -0.114 4.454 4.470 0.163 0.000 0.228 235 S C 1.867 176.535 174.600 0.114 0.000 1.027 235 S CA 1.309 59.521 58.200 0.021 0.000 0.991 235 S CB -0.430 62.772 63.200 0.003 0.000 0.823 235 S HN 0.344 nan 8.310 nan 0.000 0.469 236 V N 0.917 120.928 119.914 0.162 0.000 2.343 236 V HA -0.191 4.027 4.120 0.163 0.000 0.247 236 V C 1.880 178.236 176.094 0.437 0.000 1.051 236 V CA 1.557 63.994 62.300 0.229 0.000 1.036 236 V CB -0.597 31.300 31.823 0.124 0.000 0.654 236 V HN 0.716 nan 8.190 nan 0.000 0.451 237 W N 0.914 122.431 121.300 0.362 0.000 2.381 237 W HA -0.150 4.609 4.660 0.166 0.000 0.301 237 W C 2.325 178.985 176.519 0.234 0.000 1.205 237 W CA 1.562 59.119 57.345 0.354 0.000 1.285 237 W CB 0.059 29.717 29.460 0.330 0.000 1.133 237 W HN 0.358 nan 8.180 nan 0.000 0.521 238 E N 0.372 120.693 120.200 0.200 0.000 2.118 238 E HA -0.253 4.194 4.350 0.163 0.000 0.195 238 E C 2.113 178.681 176.600 -0.053 0.000 0.992 238 E CA 1.462 57.890 56.400 0.047 0.000 0.804 238 E CB -0.203 29.576 29.700 0.132 0.000 0.741 238 E HN 0.284 nan 8.360 nan 0.000 0.458 239 K N 0.639 121.044 120.400 0.008 0.000 2.057 239 K HA -0.146 4.272 4.320 0.163 0.000 0.207 239 K C 2.090 178.651 176.600 -0.065 0.000 1.049 239 K CA 1.007 57.290 56.287 -0.006 0.000 0.931 239 K CB -0.041 32.486 32.500 0.043 0.000 0.714 239 K HN -0.127 nan 8.250 nan 0.000 0.440 240 K N 0.453 120.793 120.400 -0.100 0.000 2.148 240 K HA -0.088 4.330 4.320 0.163 0.000 0.204 240 K C 1.944 178.309 176.600 -0.393 0.000 1.050 240 K CA 1.099 57.270 56.287 -0.193 0.000 0.942 240 K CB -0.233 32.202 32.500 -0.108 0.000 0.724 240 K HN 0.205 nan 8.250 nan 0.000 0.446 241 I N -4.037 116.180 120.570 -0.588 0.000 3.728 241 I HA 0.370 4.638 4.170 0.163 0.000 0.307 241 I C 1.169 177.131 176.117 -0.257 0.000 1.276 241 I CA 0.336 61.330 61.300 -0.511 0.000 1.285 241 I CB -0.893 36.703 38.000 -0.673 0.000 1.038 241 I HN 0.292 nan 8.210 nan 0.000 0.445 242 G N 2.007 110.694 108.800 -0.187 0.000 2.198 242 G HA2 -0.276 3.782 3.960 0.163 0.000 0.257 242 G HA3 -0.276 3.782 3.960 0.163 0.000 0.257 242 G C 0.175 175.027 174.900 -0.080 0.000 1.042 242 G CA 0.590 45.627 45.100 -0.104 0.000 0.791 242 G HN 1.277 nan 8.290 nan 0.000 0.502 243 R N -2.605 117.846 120.500 -0.082 0.000 2.780 243 R HA 0.673 5.111 4.340 0.163 0.000 0.280 243 R C -0.478 175.815 176.300 -0.011 0.000 1.016 243 R CA -0.356 55.717 56.100 -0.045 0.000 0.854 243 R CB 0.011 30.279 30.300 -0.053 0.000 1.293 243 R HN 0.731 nan 8.270 nan 0.000 0.483 244 T N -0.309 114.258 114.554 0.022 0.000 2.925 244 T HA 0.681 5.129 4.350 0.163 0.000 0.285 244 T C 0.032 174.777 174.700 0.075 0.000 1.021 244 T CA -0.887 61.263 62.100 0.084 0.000 1.042 244 T CB 1.203 70.122 68.868 0.085 0.000 1.037 244 T HN 0.417 nan 8.240 nan 0.000 0.481 245 L N 1.706 123.019 121.223 0.151 0.000 2.333 245 L HA 0.578 5.016 4.340 0.163 0.000 0.269 245 L C -2.372 174.596 176.870 0.162 0.000 1.010 245 L CA -2.789 52.081 54.840 0.050 0.000 0.818 245 L CB 1.778 43.672 42.059 -0.275 0.000 1.306 245 L HN 0.465 nan 8.230 nan 0.000 0.430 246 P HA 0.206 nan 4.420 nan 0.000 0.269 246 P C -1.150 176.289 177.300 0.230 0.000 1.215 246 P CA -0.248 62.931 63.100 0.132 0.000 0.780 246 P CB 0.474 32.208 31.700 0.057 0.000 0.898 247 R N 0.734 121.352 120.500 0.195 0.000 2.494 247 R HA 0.580 5.017 4.340 0.163 0.000 0.305 247 R C -0.664 175.713 176.300 0.128 0.000 0.959 247 R CA -1.034 55.203 56.100 0.229 0.000 0.864 247 R CB 1.696 32.111 30.300 0.191 0.000 1.159 247 R HN 0.331 nan 8.270 nan 0.000 0.446 248 V N -0.950 119.052 119.914 0.147 0.000 2.864 248 V HA 0.585 4.803 4.120 0.163 0.000 0.314 248 V C -0.073 176.070 176.094 0.082 0.000 1.073 248 V CA -0.764 61.577 62.300 0.067 0.000 0.956 248 V CB 2.132 33.952 31.823 -0.005 0.000 1.023 248 V HN 0.622 nan 8.190 nan 0.000 0.435 249 T N 3.075 117.660 114.554 0.053 0.000 2.817 249 T HA 0.545 4.993 4.350 0.163 0.000 0.293 249 T C -0.198 174.546 174.700 0.073 0.000 0.964 249 T CA -0.156 61.979 62.100 0.058 0.000 1.085 249 T CB 1.238 70.136 68.868 0.050 0.000 0.921 249 T HN 0.691 nan 8.240 nan 0.000 0.502 250 V N 4.898 124.872 119.914 0.100 0.000 2.347 250 V HA 0.365 4.582 4.120 0.163 0.000 0.280 250 V C 0.969 177.160 176.094 0.163 0.000 1.021 250 V CA -0.833 61.550 62.300 0.138 0.000 0.847 250 V CB 1.258 33.219 31.823 0.231 0.000 0.990 250 V HN 1.131 nan 8.190 nan 0.000 0.444 251 T N 0.767 115.387 114.554 0.110 0.000 2.816 251 T HA 0.224 4.672 4.350 0.163 0.000 0.282 251 T C 1.156 175.933 174.700 0.130 0.000 0.993 251 T CA 0.076 62.241 62.100 0.108 0.000 0.994 251 T CB 1.234 70.145 68.868 0.071 0.000 1.025 251 T HN 0.746 nan 8.240 nan 0.000 0.529 252 E N 0.265 120.549 120.200 0.139 0.000 2.085 252 E HA -0.240 4.208 4.350 0.163 0.000 0.194 252 E C 1.264 177.936 176.600 0.119 0.000 0.994 252 E CA 1.688 58.200 56.400 0.188 0.000 0.801 252 E CB -0.241 29.578 29.700 0.198 0.000 0.743 252 E HN 0.687 nan 8.360 nan 0.000 0.453 253 D N 0.745 121.187 120.400 0.070 0.000 2.144 253 D HA -0.149 4.589 4.640 0.163 0.000 0.199 253 D C 1.511 177.817 176.300 0.010 0.000 0.984 253 D CA 1.038 55.054 54.000 0.027 0.000 0.834 253 D CB -0.380 40.433 40.800 0.022 0.000 0.955 253 D HN 0.254 nan 8.370 nan 0.000 0.465 254 D N 0.254 120.665 120.400 0.019 0.000 2.106 254 D HA -0.137 4.601 4.640 0.163 0.000 0.191 254 D C 2.325 178.605 176.300 -0.033 0.000 0.997 254 D CA 0.633 54.627 54.000 -0.010 0.000 0.834 254 D CB -0.367 40.430 40.800 -0.006 0.000 0.956 254 D HN 0.244 nan 8.370 nan 0.000 0.448 255 L N 0.121 121.343 121.223 -0.002 0.000 2.093 255 L HA -0.105 4.333 4.340 0.163 0.000 0.208 255 L C 2.578 179.431 176.870 -0.029 0.000 1.085 255 L CA 0.534 55.375 54.840 0.001 0.000 0.755 255 L CB -0.285 41.816 42.059 0.071 0.000 0.904 255 L HN 0.040 nan 8.230 nan 0.000 0.435 256 L N -0.563 120.613 121.223 -0.077 0.000 2.093 256 L HA -0.148 4.289 4.340 0.163 0.000 0.208 256 L C 2.881 179.705 176.870 -0.076 0.000 1.085 256 L CA 0.911 55.663 54.840 -0.147 0.000 0.755 256 L CB -0.737 41.212 42.059 -0.184 0.000 0.904 256 L HN 0.232 nan 8.230 nan 0.000 0.435 257 A N 0.347 123.142 122.820 -0.042 0.000 1.877 257 A HA -0.195 4.223 4.320 0.163 0.000 0.216 257 A C 2.565 180.147 177.584 -0.003 0.000 1.186 257 A CA 1.832 53.856 52.037 -0.021 0.000 0.620 257 A CB -0.699 18.294 19.000 -0.012 0.000 0.822 257 A HN 0.390 nan 8.150 nan 0.000 0.443 258 A N -0.122 122.707 122.820 0.015 0.000 1.877 258 A HA 0.130 4.548 4.320 0.163 0.000 0.216 258 A C 2.540 180.153 177.584 0.047 0.000 1.186 258 A CA 2.283 54.366 52.037 0.077 0.000 0.620 258 A CB -1.142 17.970 19.000 0.185 0.000 0.822 258 A HN 1.134 nan 8.150 nan 0.000 0.443 259 A N -0.518 122.305 122.820 0.006 0.000 1.908 259 A HA 0.063 4.481 4.320 0.163 0.000 0.218 259 A C 2.361 179.915 177.584 -0.050 0.000 1.181 259 A CA 1.956 53.966 52.037 -0.045 0.000 0.627 259 A CB -1.407 17.539 19.000 -0.092 0.000 0.818 259 A HN 0.868 nan 8.150 nan 0.000 0.445 260 G N -0.924 107.850 108.800 -0.044 0.000 2.559 260 G HA2 -0.082 3.976 3.960 0.163 0.000 0.216 260 G HA3 -0.082 3.976 3.960 0.163 0.000 0.216 260 G C 1.185 176.070 174.900 -0.025 0.000 1.126 260 G CA 0.703 45.779 45.100 -0.040 0.000 0.778 260 G HN 0.507 nan 8.290 nan 0.000 0.543 261 E N 0.920 121.111 120.200 -0.014 0.000 2.274 261 E HA -0.061 4.386 4.350 0.163 0.000 0.194 261 E C 0.712 177.303 176.600 -0.016 0.000 0.996 261 E CA 0.078 56.474 56.400 -0.007 0.000 0.840 261 E CB -0.104 29.602 29.700 0.010 0.000 0.772 261 E HN 0.309 nan 8.360 nan 0.000 0.491 262 N N 0.400 119.083 118.700 -0.028 0.000 2.727 262 N HA -0.213 4.624 4.740 0.163 0.000 0.249 262 N C -0.672 174.820 175.510 -0.031 0.000 1.048 262 N CA 0.689 53.717 53.050 -0.037 0.000 0.714 262 N CB -1.717 36.751 38.487 -0.033 0.000 0.959 262 N HN 0.266 nan 8.380 nan 0.000 0.544 263 I N 1.219 121.772 120.570 -0.028 0.000 2.325 263 I HA 0.217 4.485 4.170 0.163 0.000 0.291 263 I C 0.646 176.740 176.117 -0.038 0.000 1.019 263 I CA -0.489 60.796 61.300 -0.025 0.000 1.302 263 I CB 0.810 38.801 38.000 -0.014 0.000 1.401 263 I HN -0.087 nan 8.210 nan 0.000 0.485 264 I N 8.986 129.535 120.570 -0.034 0.000 2.331 264 I HA 0.276 4.544 4.170 0.163 0.000 0.292 264 I C -1.417 174.680 176.117 -0.032 0.000 0.998 264 I CA -2.004 59.273 61.300 -0.038 0.000 1.267 264 I CB 0.918 38.901 38.000 -0.029 0.000 1.386 264 I HN 0.465 nan 8.210 nan 0.000 0.476 265 P HA 0.195 nan 4.420 nan 0.000 0.268 265 P C 0.814 178.074 177.300 -0.066 0.000 1.329 265 P CA 0.152 63.225 63.100 -0.044 0.000 0.899 265 P CB 0.718 32.408 31.700 -0.017 0.000 1.378 266 Q N 0.216 119.974 119.800 -0.069 0.000 2.096 266 Q HA -0.096 4.341 4.340 0.163 0.000 0.204 266 Q C 2.255 178.205 176.000 -0.083 0.000 0.982 266 Q CA 2.050 57.797 55.803 -0.093 0.000 0.850 266 Q CB -0.808 27.872 28.738 -0.096 0.000 0.901 266 Q HN 0.163 nan 8.270 nan 0.000 0.422 267 S N -0.460 115.199 115.700 -0.067 0.000 2.423 267 S HA -0.080 4.488 4.470 0.163 0.000 0.231 267 S C 1.933 176.442 174.600 -0.151 0.000 1.014 267 S CA 0.794 58.954 58.200 -0.066 0.000 0.965 267 S CB -0.110 63.056 63.200 -0.058 0.000 0.785 267 S HN 0.143 nan 8.310 nan 0.000 0.495 268 V N 1.391 121.179 119.914 -0.209 0.000 2.307 268 V HA -0.128 4.090 4.120 0.163 0.000 0.245 268 V C 2.293 178.072 176.094 -0.524 0.000 1.045 268 V CA 1.436 63.479 62.300 -0.428 0.000 1.024 268 V CB -0.735 30.881 31.823 -0.344 0.000 0.651 268 V HN 0.356 nan 8.190 nan 0.000 0.449 269 V N 0.515 120.308 119.914 -0.202 0.000 2.407 269 V HA -0.243 3.975 4.120 0.163 0.000 0.248 269 V C 2.710 178.825 176.094 0.034 0.000 1.055 269 V CA 1.870 64.166 62.300 -0.007 0.000 1.049 269 V CB -1.280 30.568 31.823 0.041 0.000 0.662 269 V HN 0.547 nan 8.190 nan 0.000 0.455 270 A N 0.202 123.031 122.820 0.015 0.000 1.902 270 A HA -0.116 4.301 4.320 0.163 0.000 0.217 270 A C 2.439 180.054 177.584 0.052 0.000 1.181 270 A CA 2.126 54.236 52.037 0.123 0.000 0.623 270 A CB -0.744 18.366 19.000 0.183 0.000 0.818 270 A HN 0.572 nan 8.150 nan 0.000 0.443 271 A N -1.018 121.751 122.820 -0.086 0.000 1.898 271 A HA 0.050 4.468 4.320 0.163 0.000 0.216 271 A C 1.880 179.505 177.584 0.069 0.000 1.181 271 A CA 1.536 53.516 52.037 -0.094 0.000 0.620 271 A CB -0.694 18.140 19.000 -0.278 0.000 0.819 271 A HN 0.433 nan 8.150 nan 0.000 0.442 272 F N 0.829 120.803 119.950 0.040 0.000 2.186 272 F HA -0.076 4.520 4.527 0.115 0.000 0.299 272 F C 2.692 178.563 175.800 0.118 0.000 1.090 272 F CA 1.360 59.408 58.000 0.080 0.000 1.307 272 F CB -1.466 37.581 39.000 0.078 0.000 1.019 272 F HN 0.135 nan 8.300 nan 0.000 0.489 273 T N -1.390 113.343 114.554 0.297 0.000 2.746 273 T HA -0.230 4.218 4.350 0.163 0.000 0.267 273 T C 2.032 176.836 174.700 0.173 0.000 1.039 273 T CA 1.647 63.884 62.100 0.228 0.000 1.142 273 T CB -0.538 68.354 68.868 0.040 0.000 0.866 273 T HN 0.399 nan 8.240 nan 0.000 0.444 274 H N 1.009 120.114 119.070 0.058 0.000 2.321 274 H HA -0.120 4.521 4.556 0.142 0.000 0.300 274 H C 2.153 177.512 175.328 0.051 0.000 1.087 274 H CA 1.882 57.958 56.048 0.046 0.000 1.319 274 H CB -0.306 29.472 29.762 0.027 0.000 1.379 274 H HN 0.209 nan 8.280 nan 0.000 0.501 275 D N 0.345 120.800 120.400 0.092 0.000 2.123 275 D HA -0.122 4.616 4.640 0.163 0.000 0.196 275 D C 2.546 178.759 176.300 -0.145 0.000 0.992 275 D CA 1.253 55.250 54.000 -0.004 0.000 0.833 275 D CB -0.266 40.618 40.800 0.140 0.000 0.954 275 D HN 0.483 nan 8.370 nan 0.000 0.455 276 I N -1.005 119.457 120.570 -0.181 0.000 2.193 276 I HA -0.209 4.059 4.170 0.163 0.000 0.240 276 I C 1.626 177.427 176.117 -0.526 0.000 1.084 276 I CA 0.830 61.840 61.300 -0.484 0.000 1.365 276 I CB -0.177 37.376 38.000 -0.746 0.000 1.064 276 I HN -0.056 nan 8.210 nan 0.000 0.410 277 F N -0.624 119.296 119.950 -0.050 0.000 2.714 277 F HA 0.136 4.771 4.527 0.179 0.000 0.294 277 F C 1.988 177.775 175.800 -0.021 0.000 1.120 277 F CA 0.324 58.328 58.000 0.006 0.000 1.398 277 F CB 0.026 39.107 39.000 0.135 0.000 1.120 277 F HN -0.075 nan 8.300 nan 0.000 0.589 278 I N -0.179 120.389 120.570 -0.003 0.000 2.947 278 I HA -0.013 4.255 4.170 0.163 0.000 0.263 278 I C 1.846 177.872 176.117 -0.152 0.000 1.130 278 I CA 0.997 62.240 61.300 -0.095 0.000 1.448 278 I CB -0.877 36.966 38.000 -0.262 0.000 1.222 278 I HN 0.020 nan 8.210 nan 0.000 0.453 279 K N 0.699 120.955 120.400 -0.239 0.000 2.361 279 K HA 0.196 4.613 4.320 0.163 0.000 0.196 279 K C 0.972 177.505 176.600 -0.111 0.000 1.039 279 K CA 0.723 56.913 56.287 -0.162 0.000 1.001 279 K CB 0.360 32.765 32.500 -0.157 0.000 0.795 279 K HN 0.419 nan 8.250 nan 0.000 0.495 280 G N 2.304 111.019 108.800 -0.142 0.000 2.182 280 G HA2 -0.298 3.760 3.960 0.163 0.000 0.248 280 G HA3 -0.298 3.760 3.960 0.163 0.000 0.248 280 G C 0.983 175.806 174.900 -0.128 0.000 1.042 280 G CA 0.263 45.279 45.100 -0.141 0.000 0.775 280 G HN 0.447 nan 8.290 nan 0.000 0.501 281 C N -1.772 117.432 119.300 -0.161 0.000 2.419 281 C HA 0.095 4.653 4.460 0.163 0.000 0.283 281 C C 2.261 177.229 174.990 -0.037 0.000 1.373 281 C CA 1.710 60.668 59.018 -0.099 0.000 1.781 281 C CB -0.665 26.985 27.740 -0.150 0.000 1.886 281 C HN 0.643 nan 8.230 nan 0.000 0.520 282 Q N 1.019 120.714 119.800 -0.176 0.000 2.378 282 Q HA 0.030 4.468 4.340 0.163 0.000 0.205 282 Q C 2.149 178.118 176.000 -0.051 0.000 0.954 282 Q CA 1.673 57.434 55.803 -0.071 0.000 0.901 282 Q CB 0.123 28.758 28.738 -0.172 0.000 0.981 282 Q HN 0.883 nan 8.270 nan 0.000 0.483 283 V N -2.595 117.246 119.914 -0.123 0.000 3.502 283 V HA 0.135 4.353 4.120 0.163 0.000 0.288 283 V C 0.704 176.676 176.094 -0.204 0.000 1.461 283 V CA 0.087 62.273 62.300 -0.190 0.000 1.029 283 V CB 0.031 31.738 31.823 -0.194 0.000 0.843 283 V HN 0.246 nan 8.190 nan 0.000 0.438 284 N N 1.790 120.451 118.700 -0.065 0.000 2.322 284 N HA 0.208 5.045 4.740 0.163 0.000 0.216 284 N C -0.277 175.303 175.510 0.116 0.000 1.144 284 N CA -0.304 52.753 53.050 0.011 0.000 0.830 284 N CB -0.291 38.217 38.487 0.034 0.000 1.034 284 N HN 0.735 nan 8.380 nan 0.000 0.484 285 F N -2.916 116.989 119.950 -0.075 0.000 2.601 285 F HA 0.655 5.294 4.527 0.187 0.000 0.309 285 F C -0.101 175.637 175.800 -0.102 0.000 1.089 285 F CA -1.704 56.246 58.000 -0.083 0.000 0.940 285 F CB 0.869 39.815 39.000 -0.091 0.000 1.273 285 F HN -0.130 nan 8.300 nan 0.000 0.450 286 S N 2.250 117.958 115.700 0.013 0.000 2.565 286 S HA 0.486 5.054 4.470 0.163 0.000 0.274 286 S C 0.380 174.970 174.600 -0.016 0.000 1.309 286 S CA -0.653 57.508 58.200 -0.066 0.000 1.043 286 S CB 0.254 63.443 63.200 -0.018 0.000 0.939 286 S HN 0.828 nan 8.310 nan 0.000 0.504 287 I N 0.492 120.989 120.570 -0.121 0.000 3.736 287 I HA 0.463 4.731 4.170 0.163 0.000 0.338 287 I C 0.845 176.938 176.117 -0.039 0.000 1.558 287 I CA -0.131 61.114 61.300 -0.091 0.000 1.147 287 I CB -0.505 37.360 38.000 -0.225 0.000 1.275 287 I HN 0.595 nan 8.210 nan 0.000 0.454 288 D N 1.705 122.089 120.400 -0.027 0.000 2.289 288 D HA 0.238 4.976 4.640 0.163 0.000 0.207 288 D C 1.391 177.688 176.300 -0.005 0.000 0.966 288 D CA 0.709 54.695 54.000 -0.023 0.000 0.868 288 D CB 0.043 40.828 40.800 -0.025 0.000 0.943 288 D HN 0.608 nan 8.370 nan 0.000 0.514 289 G N 0.532 109.340 108.800 0.013 0.000 2.636 289 G HA2 0.373 4.431 3.960 0.163 0.000 0.246 289 G HA3 0.373 4.431 3.960 0.163 0.000 0.246 289 G C -0.854 174.060 174.900 0.023 0.000 1.216 289 G CA 0.089 45.202 45.100 0.020 0.000 0.854 289 G HN 0.164 nan 8.290 nan 0.000 0.572 290 P HA -0.031 nan 4.420 nan 0.000 0.223 290 P C 0.916 178.225 177.300 0.014 0.000 1.151 290 P CA 1.048 64.152 63.100 0.008 0.000 0.787 290 P CB 0.423 32.126 31.700 0.004 0.000 0.788 291 E N -0.364 119.860 120.200 0.040 0.000 2.489 291 E HA 0.035 4.483 4.350 0.163 0.000 0.193 291 E C -0.076 176.577 176.600 0.087 0.000 1.057 291 E CA 0.202 56.636 56.400 0.055 0.000 0.866 291 E CB 0.101 29.853 29.700 0.086 0.000 0.916 291 E HN 0.388 nan 8.360 nan 0.000 0.500 292 D N 1.140 121.604 120.400 0.108 0.000 2.256 292 D HA 0.248 4.986 4.640 0.163 0.000 0.246 292 D C -0.158 176.215 176.300 0.122 0.000 1.042 292 D CA -0.315 53.805 54.000 0.199 0.000 0.841 292 D CB 2.511 43.460 40.800 0.248 0.000 1.223 292 D HN -0.131 nan 8.370 nan 0.000 0.470 293 V N -1.022 118.965 119.914 0.121 0.000 3.074 293 V HA 0.679 4.897 4.120 0.163 0.000 0.314 293 V C -0.463 175.660 176.094 0.048 0.000 1.117 293 V CA -0.817 61.498 62.300 0.025 0.000 1.014 293 V CB 2.909 34.699 31.823 -0.055 0.000 1.057 293 V HN 0.385 nan 8.190 nan 0.000 0.438 294 E N 0.689 120.856 120.200 -0.054 0.000 2.248 294 E HA 0.417 4.865 4.350 0.163 0.000 0.267 294 E C 0.631 177.105 176.600 -0.211 0.000 0.877 294 E CA -0.196 56.142 56.400 -0.103 0.000 0.759 294 E CB 2.319 31.940 29.700 -0.133 0.000 1.182 294 E HN 0.844 nan 8.360 nan 0.000 0.418 295 V N 2.122 121.858 119.914 -0.298 0.000 2.282 295 V HA -0.271 3.946 4.120 0.163 0.000 0.249 295 V C 2.138 178.094 176.094 -0.230 0.000 1.057 295 V CA 2.690 64.791 62.300 -0.332 0.000 1.032 295 V CB -1.959 29.481 31.823 -0.638 0.000 0.645 295 V HN 0.800 nan 8.190 nan 0.000 0.447 296 T N -0.272 114.128 114.554 -0.256 0.000 2.915 296 T HA -0.191 4.257 4.350 0.163 0.000 0.269 296 T C 1.840 176.470 174.700 -0.116 0.000 1.071 296 T CA 2.169 64.180 62.100 -0.149 0.000 1.132 296 T CB -1.098 67.652 68.868 -0.197 0.000 0.878 296 T HN 0.806 nan 8.240 nan 0.000 0.479 297 T N 0.280 114.737 114.554 -0.161 0.000 2.978 297 T HA 0.224 4.671 4.350 0.163 0.000 0.262 297 T C 2.025 176.607 174.700 -0.196 0.000 1.063 297 T CA 0.372 62.386 62.100 -0.143 0.000 1.140 297 T CB -0.655 68.136 68.868 -0.128 0.000 0.886 297 T HN 0.372 nan 8.240 nan 0.000 0.470 298 L N -0.847 120.177 121.223 -0.332 0.000 2.093 298 L HA 0.047 4.485 4.340 0.163 0.000 0.208 298 L C 0.525 177.009 176.870 -0.643 0.000 1.085 298 L CA 1.046 55.516 54.840 -0.617 0.000 0.755 298 L CB -0.263 41.144 42.059 -1.086 0.000 0.904 298 L HN 0.308 nan 8.230 nan 0.000 0.435 299 Y N -0.535 119.775 120.300 0.017 0.000 2.658 299 Y HA 0.336 4.983 4.550 0.162 0.000 0.362 299 Y C -2.207 173.735 175.900 0.070 0.000 1.017 299 Y CA -3.684 54.463 58.100 0.077 0.000 1.134 299 Y CB -0.463 38.118 38.460 0.201 0.000 1.144 299 Y HN -0.035 nan 8.280 nan 0.000 0.655 300 P HA 0.094 nan 4.420 nan 0.000 0.274 300 P C -0.059 177.303 177.300 0.103 0.000 1.237 300 P CA 0.090 63.237 63.100 0.078 0.000 0.793 300 P CB 1.066 32.783 31.700 0.028 0.000 0.977 301 E N -1.854 118.398 120.200 0.086 0.000 2.971 301 E HA -0.210 4.238 4.350 0.163 0.000 0.278 301 E C -0.285 176.381 176.600 0.110 0.000 1.009 301 E CA 0.725 57.175 56.400 0.083 0.000 0.862 301 E CB -1.321 28.415 29.700 0.060 0.000 1.436 301 E HN 0.486 nan 8.360 nan 0.000 0.434 302 D N 0.769 121.269 120.400 0.166 0.000 2.432 302 D HA 0.185 4.922 4.640 0.163 0.000 0.265 302 D C -0.736 175.726 176.300 0.270 0.000 1.160 302 D CA -0.195 53.931 54.000 0.211 0.000 0.911 302 D CB 0.780 41.761 40.800 0.301 0.000 1.052 302 D HN -0.087 nan 8.370 nan 0.000 0.508 303 S N 2.065 117.882 115.700 0.194 0.000 2.549 303 S HA 0.124 4.691 4.470 0.163 0.000 0.286 303 S C 0.384 175.136 174.600 0.254 0.000 1.314 303 S CA -0.071 58.258 58.200 0.214 0.000 1.062 303 S CB 0.227 63.512 63.200 0.141 0.000 0.865 303 S HN 0.273 nan 8.310 nan 0.000 0.498 304 F N 2.270 122.274 119.950 0.089 0.000 2.429 304 F HA 0.235 4.861 4.527 0.164 0.000 0.348 304 F C 1.409 177.266 175.800 0.095 0.000 1.109 304 F CA -0.536 57.528 58.000 0.107 0.000 1.232 304 F CB 0.672 39.679 39.000 0.011 0.000 1.157 304 F HN 0.382 nan 8.300 nan 0.000 0.564 305 R N 1.290 121.925 120.500 0.226 0.000 2.570 305 R HA 0.125 4.563 4.340 0.163 0.000 0.277 305 R C 0.265 176.666 176.300 0.169 0.000 1.039 305 R CA -0.102 56.090 56.100 0.155 0.000 1.065 305 R CB 0.122 30.484 30.300 0.102 0.000 0.964 305 R HN 0.687 nan 8.270 nan 0.000 0.428 306 T N -1.580 113.042 114.554 0.113 0.000 2.828 306 T HA 0.088 4.536 4.350 0.163 0.000 0.290 306 T C 1.464 176.185 174.700 0.036 0.000 1.019 306 T CA -1.004 61.143 62.100 0.079 0.000 1.031 306 T CB 1.080 69.979 68.868 0.053 0.000 1.001 306 T HN 0.233 nan 8.240 nan 0.000 0.531 307 V N 1.083 120.975 119.914 -0.037 0.000 2.427 307 V HA -0.126 4.092 4.120 0.163 0.000 0.248 307 V C 3.070 179.034 176.094 -0.216 0.000 1.051 307 V CA 1.938 64.111 62.300 -0.212 0.000 1.048 307 V CB -1.063 30.517 31.823 -0.405 0.000 0.666 307 V HN 0.977 nan 8.190 nan 0.000 0.456 308 E N -0.514 119.633 120.200 -0.088 0.000 2.065 308 E HA -0.336 4.112 4.350 0.163 0.000 0.201 308 E C 2.204 178.870 176.600 0.109 0.000 1.016 308 E CA 1.731 58.153 56.400 0.037 0.000 0.818 308 E CB -0.402 29.323 29.700 0.043 0.000 0.749 308 E HN 0.833 nan 8.360 nan 0.000 0.453 309 E N -0.877 119.369 120.200 0.077 0.000 2.058 309 E HA -0.214 4.234 4.350 0.163 0.000 0.194 309 E C 2.330 178.988 176.600 0.097 0.000 0.997 309 E CA 1.615 58.065 56.400 0.084 0.000 0.801 309 E CB -0.236 29.504 29.700 0.066 0.000 0.746 309 E HN 0.469 nan 8.360 nan 0.000 0.450 310 C N 0.168 119.525 119.300 0.095 0.000 2.432 310 C HA -0.122 4.435 4.460 0.163 0.000 0.277 310 C C 2.378 177.461 174.990 0.156 0.000 1.249 310 C CA 0.227 59.291 59.018 0.077 0.000 1.725 310 C CB -1.171 26.643 27.740 0.123 0.000 2.028 310 C HN 0.447 nan 8.230 nan 0.000 0.477 311 F N 1.703 121.723 119.950 0.118 0.000 2.333 311 F HA 0.036 4.660 4.527 0.161 0.000 0.300 311 F C 2.409 178.432 175.800 0.372 0.000 1.083 311 F CA 1.138 59.366 58.000 0.381 0.000 1.395 311 F CB -1.549 37.734 39.000 0.471 0.000 1.056 311 F HN 0.297 nan 8.300 nan 0.000 0.529 312 G N 0.097 109.123 108.800 0.376 0.000 2.422 312 G HA2 -0.249 3.809 3.960 0.163 0.000 0.218 312 G HA3 -0.249 3.809 3.960 0.163 0.000 0.218 312 G C 1.469 176.474 174.900 0.175 0.000 1.146 312 G CA 0.839 46.083 45.100 0.241 0.000 0.769 312 G HN 0.525 nan 8.290 nan 0.000 0.547 313 E N -0.893 119.358 120.200 0.084 0.000 2.442 313 E HA 0.017 4.465 4.350 0.163 0.000 0.195 313 E C 1.647 178.274 176.600 0.045 0.000 1.030 313 E CA -0.003 56.413 56.400 0.025 0.000 0.869 313 E CB -0.285 29.398 29.700 -0.030 0.000 0.857 313 E HN 0.451 nan 8.360 nan 0.000 0.505 314 Y N 0.704 121.123 120.300 0.197 0.000 2.263 314 Y HA -0.060 4.587 4.550 0.162 0.000 0.292 314 Y C 2.379 178.401 175.900 0.205 0.000 1.130 314 Y CA 0.400 58.599 58.100 0.166 0.000 1.179 314 Y CB -0.361 38.149 38.460 0.084 0.000 0.998 314 Y HN 0.052 nan 8.280 nan 0.000 0.532 315 I N -0.865 119.939 120.570 0.389 0.000 2.916 315 I HA -0.103 4.164 4.170 0.163 0.000 0.267 315 I C 0.750 176.964 176.117 0.161 0.000 1.263 315 I CA 0.103 61.557 61.300 0.257 0.000 1.471 315 I CB -1.173 36.935 38.000 0.179 0.000 1.089 315 I HN -0.070 nan 8.210 nan 0.000 0.468 316 V N 2.071 122.076 119.914 0.152 0.000 2.222 316 V HA 0.565 4.783 4.120 0.163 0.000 0.253 316 V C 0.363 176.526 176.094 0.115 0.000 1.210 316 V CA 0.363 62.728 62.300 0.108 0.000 1.079 316 V CB -0.770 31.104 31.823 0.085 0.000 1.265 316 V HN 0.556 nan 8.190 nan 0.000 0.494 317 K N 0.000 120.464 120.400 0.107 0.000 2.780 317 K HA 0.000 4.418 4.320 0.163 0.000 0.191 317 K CA 0.000 56.345 56.287 0.097 0.000 0.838 317 K CB 0.000 32.574 32.500 0.124 0.000 1.064 317 K HN 0.000 nan 8.250 nan 0.000 0.543