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 3fst_1_C DATA FIRST_RESID 22 DATA SEQUENCE QINVSFEFFP PRTSEMEQTL WNSIDRLSSL KPKFVSVTYG ANSGERDRTH DATA SEQUENCE SIIKGIKDRT GLEAAPHLTC IDATPDELRT IARDYWNNGI RHIVALRGDX DATA SEQUENCE XXXXXXXEMY ASDLVTLLKE VADFDISVAA YPEVHPEAKS AQADLLNLKR DATA SEQUENCE KVDAGANRAI TQFFFDVESY LRFRDRCVSA GIDVEIIPGI LPVSNFKQAK DATA SEQUENCE KLADMTNVRI PAWMAQMFDG LDDDAETRKL VGANIAMDMV KILSREGVKD DATA SEQUENCE FHFYTLNRAE MSYAICHTLG VRP 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.031 176.000 0.051 0.000 1.003 22 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 22 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 23 I N 2.679 123.289 120.570 0.068 0.000 2.336 23 I HA 0.443 4.615 4.170 0.003 0.000 0.292 23 I C -0.607 175.565 176.117 0.091 0.000 0.991 23 I CA -1.107 60.259 61.300 0.111 0.000 1.227 23 I CB 1.618 39.722 38.000 0.174 0.000 1.366 23 I HN 0.251 nan 8.210 nan 0.000 0.466 24 N N 6.109 124.858 118.700 0.081 0.000 2.443 24 N HA 0.556 5.297 4.740 0.003 0.000 0.295 24 N C -0.699 174.836 175.510 0.042 0.000 1.076 24 N CA -0.387 52.691 53.050 0.046 0.000 0.919 24 N CB 2.675 41.183 38.487 0.035 0.000 1.176 24 N HN 0.381 nan 8.380 nan 0.000 0.487 25 V N -1.638 118.244 119.914 -0.052 0.000 2.914 25 V HA 0.889 5.010 4.120 0.003 0.000 0.314 25 V C -0.150 175.651 176.094 -0.488 0.000 1.084 25 V CA -0.849 61.346 62.300 -0.176 0.000 0.963 25 V CB 1.655 33.392 31.823 -0.144 0.000 1.025 25 V HN 0.767 nan 8.190 nan 0.000 0.432 26 S N 1.698 116.989 115.700 -0.681 0.000 2.599 26 S HA 0.891 5.363 4.470 0.003 0.000 0.287 26 S C -1.206 172.805 174.600 -0.981 0.000 1.105 26 S CA -0.663 56.977 58.200 -0.933 0.000 0.899 26 S CB 1.781 64.193 63.200 -1.313 0.000 1.100 26 S HN 0.757 nan 8.310 nan 0.000 0.482 27 F N 0.365 120.113 119.950 -0.337 0.000 2.540 27 F HA 0.565 5.093 4.527 0.002 0.000 0.317 27 F C 0.239 175.639 175.800 -0.666 0.000 1.104 27 F CA -0.658 57.040 58.000 -0.503 0.000 0.913 27 F CB 1.978 40.709 39.000 -0.449 0.000 1.170 27 F HN 0.742 nan 8.300 nan 0.000 0.450 28 E N 3.159 123.005 120.200 -0.589 0.000 2.166 28 E HA 0.571 4.923 4.350 0.003 0.000 0.275 28 E C -1.653 174.614 176.600 -0.554 0.000 0.941 28 E CA -0.392 55.809 56.400 -0.330 0.000 0.784 28 E CB 1.140 30.851 29.700 0.018 0.000 1.115 28 E HN 0.478 nan 8.360 nan 0.000 0.399 29 F N 2.973 122.954 119.950 0.052 0.000 2.618 29 F HA 0.543 5.071 4.527 0.001 0.000 0.332 29 F C -0.331 175.465 175.800 -0.007 0.000 1.061 29 F CA -1.074 56.885 58.000 -0.068 0.000 0.974 29 F CB 1.119 39.998 39.000 -0.201 0.000 1.310 29 F HN 0.403 nan 8.300 nan 0.000 0.491 30 F N -0.884 119.136 119.950 0.117 0.000 2.593 30 F HA 0.834 5.365 4.527 0.006 0.000 0.320 30 F C -3.256 172.540 175.800 -0.006 0.000 1.060 30 F CA -3.665 54.351 58.000 0.025 0.000 0.940 30 F CB 0.680 39.681 39.000 0.001 0.000 1.268 30 F HN 0.025 nan 8.300 nan 0.000 0.475 31 P HA 0.286 nan 4.420 nan 0.000 0.276 31 P C -2.625 174.760 177.300 0.142 0.000 1.253 31 P CA -0.838 62.317 63.100 0.091 0.000 0.766 31 P CB 0.498 32.271 31.700 0.121 0.000 0.845 32 P HA 0.156 nan 4.420 nan 0.000 0.268 32 P C 0.529 177.888 177.300 0.098 0.000 1.205 32 P CA 0.117 63.233 63.100 0.026 0.000 0.771 32 P CB 0.705 32.357 31.700 -0.081 0.000 0.858 33 R N 0.199 120.774 120.500 0.126 0.000 2.365 33 R HA 0.158 4.499 4.340 0.003 0.000 0.223 33 R C 0.553 176.890 176.300 0.062 0.000 0.899 33 R CA 0.358 56.509 56.100 0.085 0.000 1.059 33 R CB 0.204 30.549 30.300 0.075 0.000 1.086 33 R HN 0.561 nan 8.270 nan 0.000 0.522 34 T N -3.938 110.652 114.554 0.060 0.000 2.901 34 T HA 0.195 4.546 4.350 0.003 0.000 0.293 34 T C 0.807 175.532 174.700 0.041 0.000 1.084 34 T CA -0.685 61.442 62.100 0.045 0.000 1.008 34 T CB 2.046 70.937 68.868 0.040 0.000 1.170 34 T HN -0.166 nan 8.240 nan 0.000 0.509 35 S N 0.301 116.023 115.700 0.037 0.000 2.370 35 S HA -0.111 4.361 4.470 0.003 0.000 0.226 35 S C 2.380 176.999 174.600 0.033 0.000 1.033 35 S CA 2.462 60.684 58.200 0.038 0.000 1.011 35 S CB -1.122 62.096 63.200 0.030 0.000 0.852 35 S HN 0.951 nan 8.310 nan 0.000 0.457 36 E N 0.839 121.054 120.200 0.024 0.000 2.051 36 E HA -0.161 4.191 4.350 0.003 0.000 0.192 36 E C 1.807 178.411 176.600 0.007 0.000 0.991 36 E CA 1.828 58.238 56.400 0.016 0.000 0.799 36 E CB -0.939 28.770 29.700 0.015 0.000 0.748 36 E HN 0.638 nan 8.360 nan 0.000 0.449 37 M N 0.609 120.214 119.600 0.010 0.000 2.229 37 M HA 0.008 4.490 4.480 0.003 0.000 0.264 37 M C 2.014 178.266 176.300 -0.080 0.000 1.063 37 M CA 2.110 57.397 55.300 -0.021 0.000 1.114 37 M CB 0.012 32.630 32.600 0.030 0.000 1.387 37 M HN 0.397 nan 8.290 nan 0.000 0.420 38 E N -0.410 119.776 120.200 -0.024 0.000 2.077 38 E HA -0.260 4.092 4.350 0.003 0.000 0.193 38 E C 2.035 178.666 176.600 0.052 0.000 0.989 38 E CA 1.657 58.059 56.400 0.002 0.000 0.800 38 E CB -0.250 29.519 29.700 0.115 0.000 0.746 38 E HN 0.617 nan 8.360 nan 0.000 0.452 39 Q N -0.211 119.627 119.800 0.063 0.000 2.084 39 Q HA -0.114 4.228 4.340 0.003 0.000 0.202 39 Q C 2.055 178.057 176.000 0.004 0.000 0.978 39 Q CA 2.463 58.311 55.803 0.075 0.000 0.844 39 Q CB -0.710 28.052 28.738 0.041 0.000 0.898 39 Q HN 0.320 nan 8.270 nan 0.000 0.426 40 T N 1.078 115.599 114.554 -0.055 0.000 2.684 40 T HA -0.173 4.178 4.350 0.003 0.000 0.267 40 T C 1.616 176.205 174.700 -0.186 0.000 1.036 40 T CA 1.351 63.393 62.100 -0.097 0.000 1.148 40 T CB -0.475 68.340 68.868 -0.088 0.000 0.863 40 T HN 0.308 nan 8.240 nan 0.000 0.436 41 L N -0.130 120.897 121.223 -0.326 0.000 2.012 41 L HA -0.024 4.318 4.340 0.003 0.000 0.210 41 L C 2.066 178.562 176.870 -0.623 0.000 1.073 41 L CA 1.716 56.207 54.840 -0.582 0.000 0.748 41 L CB -0.839 40.696 42.059 -0.873 0.000 0.891 41 L HN 0.405 nan 8.230 nan 0.000 0.431 42 W N -0.144 121.036 121.300 -0.201 0.000 2.374 42 W HA -0.149 4.513 4.660 0.003 0.000 0.288 42 W C 2.388 178.810 176.519 -0.162 0.000 1.218 42 W CA 0.731 57.964 57.345 -0.187 0.000 1.245 42 W CB -0.611 28.766 29.460 -0.138 0.000 1.126 42 W HN 0.242 nan 8.180 nan 0.000 0.545 43 N N 0.126 118.840 118.700 0.023 0.000 2.084 43 N HA -0.156 4.586 4.740 0.003 0.000 0.190 43 N C 1.686 177.145 175.510 -0.085 0.000 1.030 43 N CA 1.918 54.952 53.050 -0.028 0.000 0.849 43 N CB -1.041 37.420 38.487 -0.044 0.000 1.012 43 N HN -0.013 nan 8.380 nan 0.000 0.423 44 S N 0.851 116.465 115.700 -0.142 0.000 2.383 44 S HA 0.025 4.497 4.470 0.003 0.000 0.227 44 S C 1.922 176.418 174.600 -0.174 0.000 1.026 44 S CA 0.399 58.509 58.200 -0.150 0.000 0.981 44 S CB -0.053 63.073 63.200 -0.123 0.000 0.818 44 S HN 0.204 nan 8.310 nan 0.000 0.472 45 I N 2.380 122.780 120.570 -0.285 0.000 2.163 45 I HA -0.170 4.002 4.170 0.003 0.000 0.243 45 I C 1.918 177.995 176.117 -0.067 0.000 1.085 45 I CA 1.496 62.639 61.300 -0.262 0.000 1.347 45 I CB -1.359 36.487 38.000 -0.257 0.000 1.044 45 I HN 0.207 nan 8.210 nan 0.000 0.408 46 D N 0.194 120.581 120.400 -0.023 0.000 2.117 46 D HA -0.199 4.443 4.640 0.003 0.000 0.197 46 D C 2.273 178.567 176.300 -0.011 0.000 0.987 46 D CA 1.058 55.060 54.000 0.003 0.000 0.829 46 D CB -0.181 40.623 40.800 0.006 0.000 0.961 46 D HN 0.126 nan 8.370 nan 0.000 0.460 47 R N 0.530 120.999 120.500 -0.051 0.000 2.073 47 R HA 0.013 4.355 4.340 0.003 0.000 0.234 47 R C 2.226 178.545 176.300 0.031 0.000 1.134 47 R CA 1.044 57.105 56.100 -0.065 0.000 0.952 47 R CB -0.617 29.587 30.300 -0.160 0.000 0.850 47 R HN 0.180 nan 8.270 nan 0.000 0.433 48 L N 0.478 121.671 121.223 -0.049 0.000 2.240 48 L HA -0.003 4.338 4.340 0.003 0.000 0.211 48 L C 2.307 179.203 176.870 0.043 0.000 1.106 48 L CA 1.053 55.808 54.840 -0.141 0.000 0.793 48 L CB -0.440 41.261 42.059 -0.598 0.000 0.927 48 L HN 0.341 nan 8.230 nan 0.000 0.446 49 S N -0.369 115.377 115.700 0.076 0.000 2.400 49 S HA -0.204 4.268 4.470 0.003 0.000 0.232 49 S C 2.141 176.817 174.600 0.125 0.000 1.025 49 S CA 1.265 59.541 58.200 0.127 0.000 0.993 49 S CB -0.661 62.596 63.200 0.094 0.000 0.808 49 S HN 0.540 nan 8.310 nan 0.000 0.478 50 S N 1.850 117.619 115.700 0.115 0.000 2.469 50 S HA 0.112 4.584 4.470 0.003 0.000 0.238 50 S C 1.565 176.233 174.600 0.114 0.000 0.998 50 S CA 0.706 58.974 58.200 0.115 0.000 0.957 50 S CB -0.836 62.443 63.200 0.132 0.000 0.764 50 S HN 0.608 nan 8.310 nan 0.000 0.514 51 L N 0.244 121.545 121.223 0.130 0.000 2.591 51 L HA 0.273 4.615 4.340 0.003 0.000 0.228 51 L C 0.287 177.229 176.870 0.120 0.000 1.133 51 L CA -0.101 54.800 54.840 0.102 0.000 0.880 51 L CB -0.618 41.506 42.059 0.109 0.000 1.033 51 L HN 0.227 nan 8.230 nan 0.000 0.450 52 K N -0.351 120.129 120.400 0.134 0.000 3.419 52 K HA -0.143 4.179 4.320 0.003 0.000 0.272 52 K C -2.217 174.448 176.600 0.109 0.000 0.973 52 K CA -0.275 56.081 56.287 0.115 0.000 0.749 52 K CB -1.530 31.018 32.500 0.079 0.000 1.403 52 K HN 0.234 nan 8.250 nan 0.000 0.456 53 P HA -0.054 nan 4.420 nan 0.000 0.269 53 P C 0.953 178.279 177.300 0.043 0.000 1.209 53 P CA 0.479 63.594 63.100 0.024 0.000 0.776 53 P CB 0.760 32.477 31.700 0.028 0.000 0.876 54 K N 2.278 122.677 120.400 -0.002 0.000 2.097 54 K HA -0.033 4.288 4.320 0.003 0.000 0.206 54 K C 0.959 177.744 176.600 0.309 0.000 1.049 54 K CA 1.828 58.199 56.287 0.141 0.000 0.933 54 K CB -0.944 31.665 32.500 0.182 0.000 0.717 54 K HN 0.762 nan 8.250 nan 0.000 0.442 55 F N -3.614 116.411 119.950 0.125 0.000 2.741 55 F HA 0.559 5.087 4.527 0.002 0.000 0.313 55 F C -0.757 175.146 175.800 0.172 0.000 1.153 55 F CA -1.541 56.560 58.000 0.168 0.000 0.931 55 F CB 1.123 40.263 39.000 0.234 0.000 1.335 55 F HN 0.072 nan 8.300 nan 0.000 0.460 56 V N -0.349 119.786 119.914 0.369 0.000 3.074 56 V HA 0.980 5.102 4.120 0.003 0.000 0.314 56 V C -0.653 175.718 176.094 0.462 0.000 1.117 56 V CA -0.309 62.196 62.300 0.342 0.000 1.014 56 V CB 1.140 33.261 31.823 0.497 0.000 1.057 56 V HN 1.539 nan 8.190 nan 0.000 0.438 57 S N 0.608 116.564 115.700 0.426 0.000 2.595 57 S HA 0.908 5.380 4.470 0.003 0.000 0.281 57 S C -1.176 173.613 174.600 0.315 0.000 1.117 57 S CA -0.709 57.752 58.200 0.434 0.000 0.873 57 S CB 1.834 65.431 63.200 0.661 0.000 1.108 57 S HN 1.385 nan 8.310 nan 0.000 0.477 58 V N 2.328 122.363 119.914 0.200 0.000 2.577 58 V HA 0.585 4.707 4.120 0.003 0.000 0.303 58 V C 0.572 176.563 176.094 -0.173 0.000 1.042 58 V CA -0.415 61.923 62.300 0.065 0.000 0.872 58 V CB 1.679 33.571 31.823 0.115 0.000 0.998 58 V HN 1.202 nan 8.190 nan 0.000 0.423 59 T N 1.778 116.178 114.554 -0.257 0.000 2.766 59 T HA 0.492 4.843 4.350 0.003 0.000 0.295 59 T C -0.653 174.112 174.700 0.110 0.000 1.024 59 T CA -0.156 61.786 62.100 -0.264 0.000 1.018 59 T CB 1.088 69.907 68.868 -0.082 0.000 1.002 59 T HN 0.651 nan 8.240 nan 0.000 0.532 60 Y N -0.455 119.888 120.300 0.072 0.000 2.409 60 Y HA 0.603 5.152 4.550 -0.001 0.000 0.343 60 Y C -0.266 175.687 175.900 0.089 0.000 0.973 60 Y CA -0.814 57.351 58.100 0.109 0.000 1.064 60 Y CB 1.605 40.153 38.460 0.148 0.000 1.207 60 Y HN 1.061 nan 8.280 nan 0.000 0.452 61 G N 3.196 111.574 108.800 -0.704 0.000 2.702 61 G HA2 0.505 4.467 3.960 0.003 0.000 0.295 61 G HA3 0.505 4.467 3.960 0.003 0.000 0.295 61 G C 0.108 174.476 174.900 -0.885 0.000 1.446 61 G CA -0.302 44.423 45.100 -0.625 0.000 0.983 61 G HN 1.066 nan 8.290 nan 0.000 0.520 62 A N 2.745 125.113 122.820 -0.755 0.000 1.940 62 A HA -0.083 4.239 4.320 0.003 0.000 0.219 62 A C 1.741 179.226 177.584 -0.164 0.000 1.176 62 A CA 1.372 53.205 52.037 -0.339 0.000 0.631 62 A CB -0.032 18.975 19.000 0.012 0.000 0.814 62 A HN 0.514 nan 8.150 nan 0.000 0.446 63 N N -0.736 117.875 118.700 -0.147 0.000 2.204 63 N HA 0.063 4.805 4.740 0.003 0.000 0.219 63 N C 0.197 175.655 175.510 -0.086 0.000 1.151 63 N CA 0.866 53.866 53.050 -0.082 0.000 0.867 63 N CB 0.656 39.110 38.487 -0.054 0.000 1.043 63 N HN 0.502 nan 8.380 nan 0.000 0.516 64 S N -1.919 113.705 115.700 -0.126 0.000 2.902 64 S HA 0.556 5.027 4.470 0.003 0.000 0.250 64 S C 0.981 175.542 174.600 -0.065 0.000 1.046 64 S CA 0.044 58.191 58.200 -0.090 0.000 1.069 64 S CB 0.665 63.800 63.200 -0.109 0.000 0.967 64 S HN 0.242 nan 8.310 nan 0.000 0.530 65 G N 0.547 109.313 108.800 -0.057 0.000 3.110 65 G HA2 0.003 3.965 3.960 0.003 0.000 0.205 65 G HA3 0.003 3.965 3.960 0.003 0.000 0.205 65 G C -0.135 174.780 174.900 0.024 0.000 1.019 65 G CA 0.066 45.166 45.100 -0.001 0.000 0.826 65 G HN 0.552 nan 8.290 nan 0.000 0.481 66 E N -1.258 118.918 120.200 -0.040 0.000 9.220 66 E HA -0.184 4.168 4.350 0.003 0.000 0.468 66 E C 0.804 177.597 176.600 0.322 0.000 1.430 66 E CA 0.505 56.971 56.400 0.110 0.000 2.492 66 E CB -0.540 29.240 29.700 0.133 0.000 1.039 66 E HN 0.339 nan 8.360 nan 0.000 0.325 67 R N 0.672 121.455 120.500 0.472 0.000 2.096 67 R HA -0.157 4.185 4.340 0.003 0.000 0.235 67 R C 1.905 178.393 176.300 0.313 0.000 1.127 67 R CA 1.992 58.337 56.100 0.409 0.000 0.968 67 R CB -0.347 30.108 30.300 0.258 0.000 0.861 67 R HN 0.554 nan 8.270 nan 0.000 0.440 68 D N 0.388 120.928 120.400 0.234 0.000 2.117 68 D HA -0.190 4.452 4.640 0.003 0.000 0.197 68 D C 1.694 178.122 176.300 0.215 0.000 0.987 68 D CA 1.100 55.222 54.000 0.203 0.000 0.829 68 D CB -0.291 40.593 40.800 0.140 0.000 0.961 68 D HN 0.015 nan 8.370 nan 0.000 0.460 69 R N 0.223 120.832 120.500 0.182 0.000 2.075 69 R HA 0.004 4.346 4.340 0.003 0.000 0.232 69 R C 2.464 178.864 176.300 0.167 0.000 1.126 69 R CA 1.242 57.435 56.100 0.156 0.000 0.963 69 R CB -1.238 29.133 30.300 0.118 0.000 0.858 69 R HN 0.310 nan 8.270 nan 0.000 0.435 70 T N 0.634 115.312 114.554 0.207 0.000 2.684 70 T HA -0.186 4.166 4.350 0.003 0.000 0.267 70 T C 1.702 176.499 174.700 0.162 0.000 1.036 70 T CA 1.475 63.696 62.100 0.201 0.000 1.148 70 T CB -0.396 68.648 68.868 0.293 0.000 0.863 70 T HN 0.399 nan 8.240 nan 0.000 0.436 71 H N 0.772 119.903 119.070 0.102 0.000 2.387 71 H HA -0.003 4.554 4.556 0.002 0.000 0.299 71 H C 2.351 177.698 175.328 0.032 0.000 1.090 71 H CA 1.591 57.644 56.048 0.008 0.000 1.332 71 H CB -0.134 29.648 29.762 0.033 0.000 1.386 71 H HN 0.248 nan 8.280 nan 0.000 0.516 72 S N 0.648 116.435 115.700 0.145 0.000 2.370 72 S HA -0.113 4.359 4.470 0.003 0.000 0.226 72 S C 2.262 176.902 174.600 0.067 0.000 1.033 72 S CA 1.152 59.413 58.200 0.102 0.000 1.011 72 S CB -0.067 63.224 63.200 0.151 0.000 0.852 72 S HN 0.334 nan 8.310 nan 0.000 0.457 73 I N 1.584 122.208 120.570 0.090 0.000 2.252 73 I HA -0.093 4.079 4.170 0.003 0.000 0.245 73 I C 2.125 178.287 176.117 0.074 0.000 1.102 73 I CA 0.871 62.242 61.300 0.119 0.000 1.385 73 I CB -1.279 36.724 38.000 0.004 0.000 1.064 73 I HN 0.251 nan 8.210 nan 0.000 0.414 74 I N 1.136 121.692 120.570 -0.024 0.000 2.127 74 I HA -0.324 3.848 4.170 0.003 0.000 0.241 74 I C 2.562 178.622 176.117 -0.095 0.000 1.075 74 I CA 1.530 62.791 61.300 -0.064 0.000 1.334 74 I CB -1.034 36.873 38.000 -0.156 0.000 1.040 74 I HN 0.313 nan 8.210 nan 0.000 0.405 75 K N 0.860 121.127 120.400 -0.222 0.000 2.057 75 K HA -0.141 4.181 4.320 0.003 0.000 0.207 75 K C 2.155 178.728 176.600 -0.045 0.000 1.049 75 K CA 1.625 57.807 56.287 -0.175 0.000 0.931 75 K CB -0.417 31.943 32.500 -0.234 0.000 0.714 75 K HN 0.327 nan 8.250 nan 0.000 0.440 76 G N 1.347 110.164 108.800 0.027 0.000 2.418 76 G HA2 -0.229 3.732 3.960 0.003 0.000 0.217 76 G HA3 -0.229 3.732 3.960 0.003 0.000 0.217 76 G C 1.499 176.465 174.900 0.110 0.000 1.158 76 G CA 1.034 46.156 45.100 0.036 0.000 0.771 76 G HN 0.288 nan 8.290 nan 0.000 0.545 77 I N 0.285 121.004 120.570 0.247 0.000 2.226 77 I HA -0.148 4.023 4.170 0.003 0.000 0.245 77 I C 2.838 179.015 176.117 0.101 0.000 1.100 77 I CA 1.234 62.659 61.300 0.209 0.000 1.374 77 I CB -0.143 37.936 38.000 0.132 0.000 1.057 77 I HN 0.127 nan 8.210 nan 0.000 0.413 78 K N 0.579 121.013 120.400 0.056 0.000 2.026 78 K HA -0.197 4.125 4.320 0.003 0.000 0.208 78 K C 1.751 178.359 176.600 0.014 0.000 1.048 78 K CA 1.764 58.070 56.287 0.032 0.000 0.929 78 K CB -0.237 32.267 32.500 0.006 0.000 0.713 78 K HN 0.242 nan 8.250 nan 0.000 0.439 79 D N 0.092 120.486 120.400 -0.011 0.000 2.144 79 D HA -0.150 4.491 4.640 0.003 0.000 0.199 79 D C 1.888 178.166 176.300 -0.037 0.000 0.984 79 D CA 1.058 55.039 54.000 -0.032 0.000 0.834 79 D CB -0.060 40.705 40.800 -0.059 0.000 0.955 79 D HN 0.157 nan 8.370 nan 0.000 0.465 80 R N -0.023 120.453 120.500 -0.039 0.000 2.127 80 R HA -0.054 4.288 4.340 0.003 0.000 0.217 80 R C 1.670 177.970 176.300 0.000 0.000 1.074 80 R CA 1.660 57.731 56.100 -0.048 0.000 0.991 80 R CB 0.187 30.439 30.300 -0.080 0.000 0.895 80 R HN 0.304 nan 8.270 nan 0.000 0.450 81 T N -5.410 109.164 114.554 0.033 0.000 2.958 81 T HA 0.228 4.580 4.350 0.003 0.000 0.256 81 T C 1.224 175.956 174.700 0.053 0.000 0.983 81 T CA 0.531 62.661 62.100 0.051 0.000 0.924 81 T CB 0.942 69.859 68.868 0.081 0.000 1.136 81 T HN 0.309 nan 8.240 nan 0.000 0.506 82 G N 1.848 110.675 108.800 0.046 0.000 2.189 82 G HA2 -0.236 3.726 3.960 0.003 0.000 0.267 82 G HA3 -0.236 3.726 3.960 0.003 0.000 0.267 82 G C 0.033 174.975 174.900 0.069 0.000 0.975 82 G CA 0.518 45.646 45.100 0.046 0.000 0.644 82 G HN 0.678 nan 8.290 nan 0.000 0.537 83 L N 0.408 121.687 121.223 0.094 0.000 2.464 83 L HA 0.358 4.700 4.340 0.003 0.000 0.264 83 L C 1.115 178.068 176.870 0.139 0.000 1.199 83 L CA -0.392 54.525 54.840 0.129 0.000 0.818 83 L CB 0.636 42.793 42.059 0.163 0.000 1.102 83 L HN 0.361 nan 8.230 nan 0.000 0.473 84 E N 1.560 121.866 120.200 0.177 0.000 2.299 84 E HA 0.365 4.717 4.350 0.003 0.000 0.272 84 E C -0.975 175.772 176.600 0.246 0.000 1.043 84 E CA -0.471 56.050 56.400 0.201 0.000 0.895 84 E CB 0.889 30.739 29.700 0.250 0.000 1.011 84 E HN 0.596 nan 8.360 nan 0.000 0.432 85 A N 3.838 126.767 122.820 0.183 0.000 2.335 85 A HA 0.656 4.978 4.320 0.003 0.000 0.304 85 A C -0.846 176.808 177.584 0.116 0.000 1.118 85 A CA -0.375 51.768 52.037 0.177 0.000 0.757 85 A CB 1.536 20.613 19.000 0.128 0.000 1.188 85 A HN 0.649 nan 8.150 nan 0.000 0.460 86 A N 4.938 127.813 122.820 0.091 0.000 2.258 86 A HA 0.810 5.132 4.320 0.003 0.000 0.316 86 A C -2.703 174.948 177.584 0.111 0.000 1.279 86 A CA -1.762 50.251 52.037 -0.040 0.000 0.876 86 A CB 0.453 19.111 19.000 -0.571 0.000 1.170 86 A HN 0.564 nan 8.150 nan 0.000 0.520 87 P HA 0.130 nan 4.420 nan 0.000 0.275 87 P C -0.766 176.716 177.300 0.303 0.000 1.228 87 P CA 0.054 63.279 63.100 0.208 0.000 0.786 87 P CB 0.437 32.230 31.700 0.155 0.000 0.927 88 H N 1.757 120.911 119.070 0.141 0.000 2.742 88 H HA 0.281 4.838 4.556 0.001 0.000 0.302 88 H C -0.232 175.155 175.328 0.099 0.000 1.069 88 H CA -0.621 55.507 56.048 0.133 0.000 1.446 88 H CB 0.865 30.742 29.762 0.193 0.000 1.462 88 H HN 0.265 nan 8.280 nan 0.000 0.499 89 L N 4.089 125.378 121.223 0.109 0.000 2.333 89 L HA 0.257 4.599 4.340 0.003 0.000 0.280 89 L C 0.155 176.972 176.870 -0.088 0.000 1.004 89 L CA -0.357 54.464 54.840 -0.031 0.000 0.820 89 L CB 1.693 43.737 42.059 -0.025 0.000 1.247 89 L HN 0.689 nan 8.230 nan 0.000 0.416 90 T N 0.060 114.483 114.554 -0.219 0.000 2.949 90 T HA 0.421 4.772 4.350 0.003 0.000 0.287 90 T C 0.792 175.407 174.700 -0.141 0.000 1.034 90 T CA -0.134 61.888 62.100 -0.130 0.000 1.018 90 T CB 1.233 70.066 68.868 -0.059 0.000 1.135 90 T HN 0.801 nan 8.240 nan 0.000 0.532 91 C N -0.569 118.685 119.300 -0.077 0.000 3.104 91 C HA 0.722 5.183 4.460 0.003 0.000 0.284 91 C C 1.362 176.319 174.990 -0.056 0.000 1.326 91 C CA -0.648 58.324 59.018 -0.077 0.000 1.725 91 C CB -1.903 25.795 27.740 -0.069 0.000 2.156 91 C HN 1.022 nan 8.230 nan 0.000 0.638 92 I N 1.629 122.184 120.570 -0.025 0.000 2.668 92 I HA 0.330 4.501 4.170 0.003 0.000 0.285 92 I C 0.994 177.120 176.117 0.015 0.000 1.168 92 I CA 1.126 62.429 61.300 0.005 0.000 1.424 92 I CB -0.803 37.232 38.000 0.059 0.000 1.377 92 I HN 0.552 nan 8.210 nan 0.000 0.560 93 D N 2.048 122.450 120.400 0.002 0.000 3.012 93 D HA -0.120 4.522 4.640 0.003 0.000 0.222 93 D C 0.306 176.605 176.300 -0.001 0.000 1.167 93 D CA 1.568 55.573 54.000 0.008 0.000 0.854 93 D CB -1.330 39.491 40.800 0.035 0.000 1.107 93 D HN 1.669 nan 8.370 nan 0.000 0.421 94 A N 0.173 122.980 122.820 -0.022 0.000 2.342 94 A HA 0.661 4.983 4.320 0.003 0.000 0.323 94 A C 0.674 178.235 177.584 -0.039 0.000 1.125 94 A CA 0.040 52.056 52.037 -0.035 0.000 0.785 94 A CB 1.324 20.287 19.000 -0.062 0.000 1.221 94 A HN 0.112 nan 8.150 nan 0.000 0.463 95 T N 0.235 114.768 114.554 -0.035 0.000 2.899 95 T HA 0.466 4.818 4.350 0.003 0.000 0.284 95 T C -1.981 172.694 174.700 -0.041 0.000 1.004 95 T CA -1.440 60.640 62.100 -0.034 0.000 1.043 95 T CB 0.954 69.806 68.868 -0.026 0.000 1.013 95 T HN 0.253 nan 8.240 nan 0.000 0.518 96 P HA -0.072 nan 4.420 nan 0.000 0.215 96 P C 1.100 178.376 177.300 -0.039 0.000 1.153 96 P CA 0.976 64.052 63.100 -0.039 0.000 0.853 96 P CB 0.015 31.697 31.700 -0.030 0.000 0.788 97 D N -0.493 119.888 120.400 -0.032 0.000 2.144 97 D HA -0.161 4.481 4.640 0.003 0.000 0.199 97 D C 1.866 178.142 176.300 -0.039 0.000 0.984 97 D CA 1.099 55.081 54.000 -0.030 0.000 0.834 97 D CB -0.457 40.329 40.800 -0.022 0.000 0.955 97 D HN 0.339 nan 8.370 nan 0.000 0.465 98 E N 0.224 120.398 120.200 -0.043 0.000 2.051 98 E HA -0.120 4.232 4.350 0.003 0.000 0.192 98 E C 2.380 178.931 176.600 -0.082 0.000 0.991 98 E CA 0.506 56.874 56.400 -0.054 0.000 0.799 98 E CB -0.099 29.573 29.700 -0.048 0.000 0.748 98 E HN 0.252 nan 8.360 nan 0.000 0.449 99 L N 0.431 121.602 121.223 -0.087 0.000 2.083 99 L HA -0.174 4.168 4.340 0.003 0.000 0.209 99 L C 2.603 179.405 176.870 -0.112 0.000 1.083 99 L CA 1.092 55.862 54.840 -0.117 0.000 0.752 99 L CB -0.286 41.711 42.059 -0.103 0.000 0.899 99 L HN 0.049 nan 8.230 nan 0.000 0.433 100 R N -0.771 119.686 120.500 -0.072 0.000 2.075 100 R HA -0.117 4.225 4.340 0.003 0.000 0.232 100 R C 2.314 178.587 176.300 -0.044 0.000 1.126 100 R CA 1.828 57.900 56.100 -0.047 0.000 0.963 100 R CB -0.491 29.790 30.300 -0.031 0.000 0.858 100 R HN 0.314 nan 8.270 nan 0.000 0.435 101 T N 1.301 115.823 114.554 -0.053 0.000 2.746 101 T HA -0.095 4.257 4.350 0.003 0.000 0.267 101 T C 1.877 176.527 174.700 -0.084 0.000 1.039 101 T CA 1.185 63.258 62.100 -0.045 0.000 1.142 101 T CB -0.132 68.713 68.868 -0.038 0.000 0.866 101 T HN 0.132 nan 8.240 nan 0.000 0.444 102 I N 1.366 121.835 120.570 -0.169 0.000 2.179 102 I HA -0.192 3.979 4.170 0.003 0.000 0.242 102 I C 2.898 178.732 176.117 -0.471 0.000 1.088 102 I CA 1.209 62.288 61.300 -0.369 0.000 1.357 102 I CB -0.488 37.243 38.000 -0.449 0.000 1.051 102 I HN 0.182 nan 8.210 nan 0.000 0.409 103 A N 0.557 123.219 122.820 -0.263 0.000 1.908 103 A HA -0.266 4.056 4.320 0.003 0.000 0.218 103 A C 2.404 180.155 177.584 0.279 0.000 1.181 103 A CA 1.956 53.973 52.037 -0.033 0.000 0.627 103 A CB -0.671 18.327 19.000 -0.003 0.000 0.818 103 A HN 0.312 nan 8.150 nan 0.000 0.445 104 R N -0.469 120.127 120.500 0.160 0.000 2.091 104 R HA -0.199 4.143 4.340 0.003 0.000 0.238 104 R C 1.971 178.431 176.300 0.266 0.000 1.136 104 R CA 1.927 58.148 56.100 0.200 0.000 0.959 104 R CB -0.382 29.975 30.300 0.095 0.000 0.856 104 R HN 0.617 nan 8.270 nan 0.000 0.437 105 D N -1.011 119.501 120.400 0.186 0.000 2.097 105 D HA -0.203 4.438 4.640 0.003 0.000 0.195 105 D C 1.500 178.061 176.300 0.436 0.000 0.989 105 D CA 1.325 55.467 54.000 0.237 0.000 0.827 105 D CB -0.078 40.813 40.800 0.152 0.000 0.966 105 D HN 0.215 nan 8.370 nan 0.000 0.456 106 Y N -0.145 120.319 120.300 0.273 0.000 2.145 106 Y HA -0.144 4.406 4.550 0.001 0.000 0.286 106 Y C 2.340 178.464 175.900 0.374 0.000 1.145 106 Y CA 0.682 58.981 58.100 0.332 0.000 1.148 106 Y CB -1.366 37.301 38.460 0.345 0.000 0.981 106 Y HN 0.315 nan 8.280 nan 0.000 0.507 107 W N 1.628 123.183 121.300 0.425 0.000 2.358 107 W HA -0.223 4.438 4.660 0.002 0.000 0.303 107 W C 1.306 177.894 176.519 0.113 0.000 1.208 107 W CA 1.803 59.261 57.345 0.189 0.000 1.274 107 W CB -0.404 29.045 29.460 -0.018 0.000 1.138 107 W HN 0.114 nan 8.180 nan 0.000 0.515 108 N N 0.753 119.642 118.700 0.314 0.000 2.364 108 N HA -0.144 4.598 4.740 0.003 0.000 0.183 108 N C 0.786 176.340 175.510 0.074 0.000 1.022 108 N CA 1.065 54.212 53.050 0.162 0.000 0.883 108 N CB -0.733 37.873 38.487 0.198 0.000 0.965 108 N HN 0.222 nan 8.380 nan 0.000 0.438 109 N N -0.119 118.654 118.700 0.121 0.000 2.251 109 N HA 0.115 4.857 4.740 0.003 0.000 0.217 109 N C 0.730 176.254 175.510 0.023 0.000 1.124 109 N CA 0.351 53.456 53.050 0.091 0.000 0.843 109 N CB 0.729 39.321 38.487 0.175 0.000 1.024 109 N HN 0.252 nan 8.380 nan 0.000 0.501 110 G N 0.988 109.747 108.800 -0.068 0.000 2.143 110 G HA2 -0.265 3.697 3.960 0.003 0.000 0.249 110 G HA3 -0.265 3.697 3.960 0.003 0.000 0.249 110 G C 0.071 174.926 174.900 -0.076 0.000 0.981 110 G CA -0.294 44.722 45.100 -0.140 0.000 0.665 110 G HN 0.351 nan 8.290 nan 0.000 0.528 111 I N 0.980 121.574 120.570 0.039 0.000 2.281 111 I HA 0.318 4.489 4.170 0.003 0.000 0.293 111 I C 1.421 177.717 176.117 0.298 0.000 1.085 111 I CA -0.361 61.025 61.300 0.144 0.000 1.257 111 I CB 0.688 38.774 38.000 0.143 0.000 1.430 111 I HN 0.077 nan 8.210 nan 0.000 0.489 112 R N 3.834 124.469 120.500 0.225 0.000 2.508 112 R HA 0.211 4.553 4.340 0.003 0.000 0.300 112 R C 0.052 176.661 176.300 0.516 0.000 0.970 112 R CA -0.246 56.040 56.100 0.310 0.000 1.102 112 R CB 0.425 30.669 30.300 -0.094 0.000 1.246 112 R HN 0.600 nan 8.270 nan 0.000 0.539 113 H N 0.306 119.557 119.070 0.301 0.000 2.689 113 H HA 0.478 5.036 4.556 0.004 0.000 0.346 113 H C -1.128 174.276 175.328 0.126 0.000 1.037 113 H CA -0.653 55.493 56.048 0.162 0.000 1.234 113 H CB 1.246 31.003 29.762 -0.009 0.000 1.572 113 H HN -0.074 nan 8.280 nan 0.000 0.524 114 I N 5.448 126.209 120.570 0.319 0.000 2.545 114 I HA 0.176 4.348 4.170 0.003 0.000 0.292 114 I C -0.504 175.630 176.117 0.029 0.000 1.040 114 I CA -1.193 60.149 61.300 0.070 0.000 1.068 114 I CB 2.344 40.282 38.000 -0.104 0.000 1.251 114 I HN 0.350 nan 8.210 nan 0.000 0.424 115 V N 5.409 125.268 119.914 -0.092 0.000 2.353 115 V HA 0.371 4.493 4.120 0.003 0.000 0.264 115 V C 0.572 176.596 176.094 -0.117 0.000 1.049 115 V CA -0.464 61.727 62.300 -0.182 0.000 0.896 115 V CB 0.886 32.397 31.823 -0.520 0.000 1.025 115 V HN 0.789 nan 8.190 nan 0.000 0.475 116 A N 7.406 130.181 122.820 -0.075 0.000 2.269 116 A HA 0.812 5.134 4.320 0.003 0.000 0.302 116 A C -0.555 177.014 177.584 -0.024 0.000 1.266 116 A CA -0.236 51.769 52.037 -0.053 0.000 0.894 116 A CB 0.110 19.078 19.000 -0.054 0.000 1.147 116 A HN 0.788 nan 8.150 nan 0.000 0.537 117 L N 1.671 122.892 121.223 -0.003 0.000 2.333 117 L HA 0.543 4.885 4.340 0.003 0.000 0.263 117 L C 1.526 178.417 176.870 0.036 0.000 1.014 117 L CA -0.789 54.076 54.840 0.042 0.000 0.820 117 L CB 1.826 43.939 42.059 0.090 0.000 1.352 117 L HN 0.891 nan 8.230 nan 0.000 0.421 118 R N 1.004 121.538 120.500 0.056 0.000 2.062 118 R HA 0.230 4.572 4.340 0.003 0.000 0.229 118 R C 0.197 176.523 176.300 0.044 0.000 1.128 118 R CA 0.978 57.094 56.100 0.027 0.000 0.960 118 R CB 0.184 30.492 30.300 0.014 0.000 0.855 118 R HN 0.917 nan 8.270 nan 0.000 0.432 119 G N 1.088 109.947 108.800 0.099 0.000 2.697 119 G HA2 -0.113 3.848 3.960 0.003 0.000 0.684 119 G HA3 -0.113 3.848 3.960 0.003 0.000 0.684 119 G C -1.341 173.640 174.900 0.134 0.000 1.274 119 G CA -0.542 44.644 45.100 0.143 0.000 0.806 119 G HN 0.225 nan 8.290 nan 0.000 0.644 130 M N 0.974 120.466 119.600 -0.180 0.000 2.243 130 M HA 0.598 5.080 4.480 0.003 0.000 0.341 130 M C -0.655 175.484 176.300 -0.268 0.000 1.130 130 M CA 0.094 55.316 55.300 -0.131 0.000 1.162 130 M CB 0.391 32.948 32.600 -0.071 0.000 1.497 130 M HN 0.604 nan 8.290 nan 0.000 0.456 131 Y N -0.364 119.920 120.300 -0.027 0.000 2.545 131 Y HA 0.455 5.011 4.550 0.010 0.000 0.324 131 Y C 1.093 176.976 175.900 -0.029 0.000 1.220 131 Y CA -0.372 57.708 58.100 -0.033 0.000 1.290 131 Y CB 0.994 39.432 38.460 -0.038 0.000 1.355 131 Y HN 0.784 nan 8.280 nan 0.000 0.516 132 A N -0.084 122.827 122.820 0.151 0.000 1.972 132 A HA -0.187 4.135 4.320 0.003 0.000 0.219 132 A C 2.150 179.768 177.584 0.056 0.000 1.169 132 A CA 2.066 54.146 52.037 0.072 0.000 0.635 132 A CB -1.281 17.759 19.000 0.067 0.000 0.810 132 A HN 0.770 nan 8.150 nan 0.000 0.446 133 S N 0.353 116.097 115.700 0.072 0.000 2.399 133 S HA -0.198 4.274 4.470 0.003 0.000 0.231 133 S C 1.375 175.995 174.600 0.033 0.000 1.022 133 S CA 1.374 59.597 58.200 0.038 0.000 0.983 133 S CB -0.512 62.701 63.200 0.022 0.000 0.803 133 S HN 0.582 nan 8.310 nan 0.000 0.480 134 D N 1.383 121.816 120.400 0.055 0.000 2.144 134 D HA -0.021 4.621 4.640 0.003 0.000 0.200 134 D C 1.894 178.196 176.300 0.004 0.000 0.978 134 D CA 0.896 54.915 54.000 0.032 0.000 0.833 134 D CB -0.334 40.493 40.800 0.044 0.000 0.961 134 D HN 0.375 nan 8.370 nan 0.000 0.470 135 L N 0.937 122.158 121.223 -0.002 0.000 2.056 135 L HA -0.114 4.228 4.340 0.003 0.000 0.207 135 L C 2.260 179.109 176.870 -0.035 0.000 1.078 135 L CA 1.155 55.977 54.840 -0.031 0.000 0.749 135 L CB -0.442 41.593 42.059 -0.041 0.000 0.901 135 L HN -0.180 nan 8.230 nan 0.000 0.433 136 V N -0.485 119.417 119.914 -0.019 0.000 2.287 136 V HA -0.349 3.773 4.120 0.003 0.000 0.248 136 V C 2.491 178.580 176.094 -0.009 0.000 1.053 136 V CA 2.383 64.673 62.300 -0.016 0.000 1.027 136 V CB -1.235 30.585 31.823 -0.004 0.000 0.646 136 V HN 0.548 nan 8.190 nan 0.000 0.447 137 T N 0.242 114.792 114.554 -0.005 0.000 2.684 137 T HA -0.211 4.141 4.350 0.003 0.000 0.267 137 T C 1.910 176.606 174.700 -0.008 0.000 1.036 137 T CA 1.972 64.070 62.100 -0.005 0.000 1.148 137 T CB -0.367 68.499 68.868 -0.003 0.000 0.863 137 T HN 0.410 nan 8.240 nan 0.000 0.436 138 L N 0.492 121.706 121.223 -0.015 0.000 2.042 138 L HA -0.086 4.256 4.340 0.003 0.000 0.210 138 L C 2.259 179.120 176.870 -0.014 0.000 1.076 138 L CA 1.471 56.298 54.840 -0.021 0.000 0.749 138 L CB -0.316 41.722 42.059 -0.034 0.000 0.893 138 L HN 0.271 nan 8.230 nan 0.000 0.432 139 L N -0.375 120.834 121.223 -0.024 0.000 2.046 139 L HA -0.209 4.133 4.340 0.003 0.000 0.208 139 L C 2.718 179.673 176.870 0.142 0.000 1.077 139 L CA 1.174 56.013 54.840 -0.001 0.000 0.747 139 L CB -0.619 41.352 42.059 -0.146 0.000 0.896 139 L HN 0.208 nan 8.230 nan 0.000 0.432 140 K N 0.251 120.699 120.400 0.080 0.000 2.211 140 K HA -0.159 4.163 4.320 0.003 0.000 0.203 140 K C 1.867 178.463 176.600 -0.007 0.000 1.050 140 K CA 1.085 57.407 56.287 0.057 0.000 0.945 140 K CB -0.098 32.417 32.500 0.026 0.000 0.732 140 K HN 0.461 nan 8.250 nan 0.000 0.451 141 E N 0.470 120.664 120.200 -0.009 0.000 2.153 141 E HA -0.126 4.226 4.350 0.003 0.000 0.194 141 E C 2.022 178.585 176.600 -0.061 0.000 0.988 141 E CA 0.852 57.231 56.400 -0.035 0.000 0.811 141 E CB 0.065 29.750 29.700 -0.025 0.000 0.746 141 E HN -0.003 nan 8.360 nan 0.000 0.466 142 V N 0.600 120.494 119.914 -0.033 0.000 2.283 142 V HA -0.027 4.095 4.120 0.003 0.000 0.243 142 V C 0.814 176.735 176.094 -0.288 0.000 1.039 142 V CA 1.312 63.569 62.300 -0.072 0.000 1.016 142 V CB -0.074 31.794 31.823 0.075 0.000 0.650 142 V HN 0.309 nan 8.190 nan 0.000 0.449 143 A N -0.930 121.659 122.820 -0.385 0.000 2.586 143 A HA 0.495 4.817 4.320 0.003 0.000 0.290 143 A C -1.305 175.840 177.584 -0.732 0.000 1.086 143 A CA -0.293 51.161 52.037 -0.972 0.000 0.665 143 A CB 0.838 18.497 19.000 -2.236 0.000 1.279 143 A HN 0.091 nan 8.150 nan 0.000 0.423 144 D N 0.877 120.822 120.400 -0.759 0.000 2.767 144 D HA 0.362 5.003 4.640 0.003 0.000 0.231 144 D C -0.571 175.700 176.300 -0.050 0.000 1.105 144 D CA 0.233 54.082 54.000 -0.252 0.000 1.024 144 D CB -1.104 39.639 40.800 -0.095 0.000 1.123 144 D HN 0.274 nan 8.370 nan 0.000 0.470 145 F N 0.682 120.651 119.950 0.032 0.000 2.506 145 F HA 0.104 4.635 4.527 0.006 0.000 0.351 145 F C 1.437 177.295 175.800 0.097 0.000 1.136 145 F CA -0.232 57.893 58.000 0.209 0.000 1.298 145 F CB 0.507 39.602 39.000 0.158 0.000 1.145 145 F HN 0.009 nan 8.300 nan 0.000 0.593 146 D N 2.823 123.390 120.400 0.277 0.000 2.351 146 D HA 0.367 5.009 4.640 0.003 0.000 0.251 146 D C -0.352 175.962 176.300 0.023 0.000 1.137 146 D CA 0.334 54.335 54.000 0.002 0.000 0.879 146 D CB 0.615 41.265 40.800 -0.251 0.000 1.181 146 D HN 0.216 nan 8.370 nan 0.000 0.448 147 I N 1.581 122.130 120.570 -0.036 0.000 2.498 147 I HA 0.215 4.387 4.170 0.003 0.000 0.290 147 I C -0.180 175.918 176.117 -0.032 0.000 1.032 147 I CA -0.559 60.752 61.300 0.019 0.000 1.073 147 I CB 1.891 39.905 38.000 0.024 0.000 1.251 147 I HN 0.090 nan 8.210 nan 0.000 0.426 148 S N 4.929 120.645 115.700 0.026 0.000 2.501 148 S HA 0.765 5.237 4.470 0.003 0.000 0.301 148 S C -0.401 174.174 174.600 -0.042 0.000 1.096 148 S CA -0.688 57.506 58.200 -0.011 0.000 1.063 148 S CB 2.198 65.413 63.200 0.026 0.000 1.042 148 S HN 0.457 nan 8.310 nan 0.000 0.494 149 V N -0.525 119.364 119.914 -0.042 0.000 3.074 149 V HA 1.003 5.125 4.120 0.003 0.000 0.314 149 V C -0.162 175.901 176.094 -0.052 0.000 1.117 149 V CA -1.463 60.816 62.300 -0.036 0.000 1.014 149 V CB 1.234 33.053 31.823 -0.006 0.000 1.057 149 V HN 0.947 nan 8.190 nan 0.000 0.438 150 A N 1.303 124.094 122.820 -0.049 0.000 2.363 150 A HA 0.908 5.230 4.320 0.003 0.000 0.270 150 A C 0.281 177.714 177.584 -0.251 0.000 1.121 150 A CA 0.184 52.126 52.037 -0.160 0.000 0.800 150 A CB 0.326 19.270 19.000 -0.093 0.000 1.052 150 A HN 2.262 nan 8.150 nan 0.000 0.493 151 A N 1.511 124.080 122.820 -0.419 0.000 2.413 151 A HA 0.766 5.088 4.320 0.003 0.000 0.307 151 A C -1.493 175.639 177.584 -0.752 0.000 1.087 151 A CA -0.466 51.380 52.037 -0.318 0.000 0.750 151 A CB 0.944 19.984 19.000 0.065 0.000 1.296 151 A HN 0.823 nan 8.150 nan 0.000 0.423 152 Y N 1.243 121.381 120.300 -0.270 0.000 2.488 152 Y HA 0.363 4.914 4.550 0.002 0.000 0.330 152 Y C -2.083 173.326 175.900 -0.817 0.000 1.013 152 Y CA -1.779 56.098 58.100 -0.372 0.000 1.304 152 Y CB 1.763 40.139 38.460 -0.140 0.000 1.098 152 Y HN 0.515 nan 8.280 nan 0.000 0.498 153 P HA -0.132 nan 4.420 nan 0.000 0.219 153 P C 0.306 177.393 177.300 -0.355 0.000 1.146 153 P CA 1.525 64.059 63.100 -0.943 0.000 0.808 153 P CB 0.401 31.799 31.700 -0.505 0.000 0.779 154 E N -1.074 119.010 120.200 -0.194 0.000 2.499 154 E HA 0.250 4.602 4.350 0.003 0.000 0.199 154 E C -0.740 175.828 176.600 -0.054 0.000 1.016 154 E CA -0.281 56.070 56.400 -0.081 0.000 0.933 154 E CB 0.435 30.106 29.700 -0.049 0.000 1.050 154 E HN -0.200 nan 8.360 nan 0.000 0.462 155 V N 1.824 121.713 119.914 -0.042 0.000 3.424 155 V HA -0.233 3.889 4.120 0.003 0.000 0.491 155 V C 0.046 176.087 176.094 -0.089 0.000 0.682 155 V CA 0.080 62.375 62.300 -0.008 0.000 2.038 155 V CB -0.804 31.018 31.823 -0.003 0.000 2.479 155 V HN 0.606 nan 8.190 nan 0.000 0.504 156 H N 7.395 126.292 119.070 -0.289 0.000 3.001 156 H HA 0.069 4.625 4.556 -0.001 0.000 0.334 156 H C -1.512 173.642 175.328 -0.289 0.000 1.034 156 H CA -0.238 55.458 56.048 -0.586 0.000 1.420 156 H CB 1.642 30.942 29.762 -0.770 0.000 1.405 156 H HN 0.409 nan 8.280 nan 0.000 0.593 157 P HA -0.118 nan 4.420 nan 0.000 0.219 157 P C 0.461 177.678 177.300 -0.138 0.000 1.146 157 P CA 1.482 64.373 63.100 -0.348 0.000 0.808 157 P CB 0.235 31.698 31.700 -0.394 0.000 0.779 158 E N -1.232 118.993 120.200 0.041 0.000 2.474 158 E HA 0.231 4.583 4.350 0.003 0.000 0.195 158 E C 0.627 177.292 176.600 0.108 0.000 1.039 158 E CA -0.391 56.086 56.400 0.128 0.000 0.881 158 E CB 0.055 29.879 29.700 0.206 0.000 0.970 158 E HN 0.126 nan 8.360 nan 0.000 0.486 159 A N 2.123 125.007 122.820 0.106 0.000 2.498 159 A HA -0.026 4.296 4.320 0.003 0.000 0.239 159 A C 1.228 178.821 177.584 0.015 0.000 1.068 159 A CA 0.037 52.096 52.037 0.037 0.000 0.766 159 A CB 0.284 19.301 19.000 0.028 0.000 1.003 159 A HN 0.260 nan 8.150 nan 0.000 0.497 160 K N 0.794 121.195 120.400 0.002 0.000 2.365 160 K HA 0.050 4.372 4.320 0.003 0.000 0.199 160 K C 0.377 176.976 176.600 -0.001 0.000 1.045 160 K CA 1.184 57.471 56.287 -0.001 0.000 0.962 160 K CB -0.179 32.317 32.500 -0.007 0.000 0.759 160 K HN 0.842 nan 8.250 nan 0.000 0.469 161 S N -2.121 113.580 115.700 0.001 0.000 2.587 161 S HA 0.563 5.035 4.470 0.003 0.000 0.269 161 S C 0.494 175.104 174.600 0.017 0.000 1.154 161 S CA -0.586 57.617 58.200 0.006 0.000 0.824 161 S CB 1.191 64.392 63.200 0.002 0.000 1.118 161 S HN 0.028 nan 8.310 nan 0.000 0.462 162 A N 0.862 123.697 122.820 0.025 0.000 1.933 162 A HA -0.054 4.268 4.320 0.003 0.000 0.218 162 A C 2.101 179.715 177.584 0.051 0.000 1.175 162 A CA 1.531 53.597 52.037 0.048 0.000 0.628 162 A CB -0.907 18.125 19.000 0.052 0.000 0.814 162 A HN 0.755 nan 8.150 nan 0.000 0.444 163 Q N -0.413 119.403 119.800 0.026 0.000 2.050 163 Q HA -0.148 4.194 4.340 0.003 0.000 0.202 163 Q C 2.448 178.454 176.000 0.009 0.000 0.980 163 Q CA 1.652 57.463 55.803 0.013 0.000 0.840 163 Q CB -0.718 28.020 28.738 0.000 0.000 0.898 163 Q HN 0.661 nan 8.270 nan 0.000 0.424 164 A N 1.223 124.044 122.820 0.002 0.000 1.933 164 A HA -0.204 4.118 4.320 0.003 0.000 0.218 164 A C 1.840 179.421 177.584 -0.004 0.000 1.175 164 A CA 1.842 53.870 52.037 -0.014 0.000 0.628 164 A CB -0.505 18.479 19.000 -0.027 0.000 0.814 164 A HN 0.288 nan 8.150 nan 0.000 0.444 165 D N -0.868 119.549 120.400 0.028 0.000 2.149 165 D HA -0.093 4.549 4.640 0.003 0.000 0.201 165 D C 1.749 178.112 176.300 0.106 0.000 0.972 165 D CA 0.869 54.907 54.000 0.063 0.000 0.835 165 D CB -0.125 40.733 40.800 0.096 0.000 0.966 165 D HN 0.257 nan 8.370 nan 0.000 0.476 166 L N 0.139 121.425 121.223 0.105 0.000 2.056 166 L HA -0.001 4.341 4.340 0.003 0.000 0.207 166 L C 2.052 178.937 176.870 0.025 0.000 1.078 166 L CA 1.382 56.276 54.840 0.089 0.000 0.749 166 L CB -0.504 41.581 42.059 0.043 0.000 0.901 166 L HN 0.103 nan 8.230 nan 0.000 0.433 167 L N -0.299 120.925 121.223 0.003 0.000 2.131 167 L HA -0.219 4.122 4.340 0.003 0.000 0.210 167 L C 2.308 179.166 176.870 -0.022 0.000 1.092 167 L CA 1.462 56.291 54.840 -0.019 0.000 0.759 167 L CB -0.737 41.304 42.059 -0.030 0.000 0.903 167 L HN 0.446 nan 8.230 nan 0.000 0.435 168 N N 0.479 119.169 118.700 -0.017 0.000 2.120 168 N HA -0.222 4.519 4.740 0.003 0.000 0.188 168 N C 1.762 177.279 175.510 0.011 0.000 1.024 168 N CA 1.089 54.123 53.050 -0.027 0.000 0.852 168 N CB -0.126 38.336 38.487 -0.042 0.000 1.003 168 N HN 0.138 nan 8.380 nan 0.000 0.424 169 L N 1.333 122.587 121.223 0.052 0.000 2.046 169 L HA -0.085 4.257 4.340 0.003 0.000 0.208 169 L C 2.196 179.076 176.870 0.018 0.000 1.077 169 L CA 1.802 56.680 54.840 0.064 0.000 0.747 169 L CB -0.859 41.272 42.059 0.119 0.000 0.896 169 L HN 0.209 nan 8.230 nan 0.000 0.432 170 K N -0.709 119.688 120.400 -0.004 0.000 2.063 170 K HA -0.215 4.107 4.320 0.003 0.000 0.208 170 K C 2.296 178.884 176.600 -0.020 0.000 1.048 170 K CA 1.510 57.784 56.287 -0.023 0.000 0.928 170 K CB -0.137 32.343 32.500 -0.033 0.000 0.713 170 K HN 0.320 nan 8.250 nan 0.000 0.442 171 R N 0.584 121.072 120.500 -0.020 0.000 2.091 171 R HA -0.120 4.222 4.340 0.003 0.000 0.238 171 R C 2.369 178.662 176.300 -0.012 0.000 1.136 171 R CA 1.801 57.888 56.100 -0.022 0.000 0.959 171 R CB -0.130 30.150 30.300 -0.034 0.000 0.856 171 R HN 0.238 nan 8.270 nan 0.000 0.437 172 K N 0.092 120.490 120.400 -0.003 0.000 2.057 172 K HA -0.087 4.234 4.320 0.003 0.000 0.207 172 K C 2.115 178.713 176.600 -0.003 0.000 1.049 172 K CA 1.278 57.568 56.287 0.004 0.000 0.931 172 K CB -0.112 32.399 32.500 0.017 0.000 0.714 172 K HN 0.014 nan 8.250 nan 0.000 0.440 173 V N 2.200 122.110 119.914 -0.007 0.000 2.307 173 V HA -0.230 3.891 4.120 0.003 0.000 0.245 173 V C 1.577 177.662 176.094 -0.015 0.000 1.045 173 V CA 1.905 64.197 62.300 -0.013 0.000 1.024 173 V CB -0.423 31.388 31.823 -0.020 0.000 0.651 173 V HN 0.261 nan 8.190 nan 0.000 0.449 174 D N 0.491 120.881 120.400 -0.017 0.000 2.218 174 D HA -0.092 4.549 4.640 0.003 0.000 0.204 174 D C 2.067 178.359 176.300 -0.013 0.000 0.976 174 D CA 1.465 55.455 54.000 -0.017 0.000 0.853 174 D CB -0.214 40.575 40.800 -0.020 0.000 0.939 174 D HN 0.467 nan 8.370 nan 0.000 0.481 175 A N -0.511 122.303 122.820 -0.010 0.000 2.167 175 A HA 0.347 4.669 4.320 0.003 0.000 0.214 175 A C 1.787 179.368 177.584 -0.005 0.000 1.151 175 A CA 1.451 53.484 52.037 -0.007 0.000 0.735 175 A CB 0.094 19.091 19.000 -0.004 0.000 0.802 175 A HN 0.299 nan 8.150 nan 0.000 0.467 176 G N -2.847 105.949 108.800 -0.006 0.000 2.370 176 G HA2 0.275 4.237 3.960 0.003 0.000 0.174 176 G HA3 0.275 4.237 3.960 0.003 0.000 0.174 176 G C 0.283 175.181 174.900 -0.003 0.000 1.002 176 G CA -0.021 45.078 45.100 -0.002 0.000 0.730 176 G HN 1.274 nan 8.290 nan 0.000 0.497 177 A N 0.750 123.565 122.820 -0.008 0.000 2.477 177 A HA 0.547 4.869 4.320 0.003 0.000 0.246 177 A C 1.075 178.644 177.584 -0.026 0.000 1.078 177 A CA 0.840 52.868 52.037 -0.016 0.000 0.770 177 A CB 0.182 19.173 19.000 -0.014 0.000 1.011 177 A HN 0.915 nan 8.150 nan 0.000 0.494 178 N N 0.842 119.516 118.700 -0.044 0.000 2.205 178 N HA 0.114 4.856 4.740 0.003 0.000 0.201 178 N C 0.064 175.541 175.510 -0.055 0.000 1.128 178 N CA -0.033 52.986 53.050 -0.051 0.000 0.867 178 N CB 0.273 38.726 38.487 -0.058 0.000 0.996 178 N HN 0.776 nan 8.380 nan 0.000 0.503 179 R N -1.444 119.024 120.500 -0.053 0.000 2.692 179 R HA 0.793 5.135 4.340 0.003 0.000 0.269 179 R C -1.902 174.386 176.300 -0.020 0.000 1.030 179 R CA -0.997 55.084 56.100 -0.031 0.000 0.882 179 R CB 0.894 31.180 30.300 -0.024 0.000 1.250 179 R HN -0.071 nan 8.270 nan 0.000 0.465 180 A N 2.820 125.639 122.820 -0.001 0.000 2.337 180 A HA 0.722 5.044 4.320 0.003 0.000 0.329 180 A C -0.599 176.988 177.584 0.005 0.000 1.146 180 A CA -1.009 51.031 52.037 0.006 0.000 0.800 180 A CB 0.944 19.969 19.000 0.042 0.000 1.220 180 A HN 0.634 nan 8.150 nan 0.000 0.472 181 I N 1.968 122.516 120.570 -0.037 0.000 2.406 181 I HA 0.322 4.493 4.170 0.003 0.000 0.290 181 I C 0.648 176.746 176.117 -0.032 0.000 0.999 181 I CA -0.473 60.791 61.300 -0.061 0.000 1.124 181 I CB 2.309 40.187 38.000 -0.203 0.000 1.289 181 I HN 0.789 nan 8.210 nan 0.000 0.441 182 T N 1.988 116.574 114.554 0.053 0.000 2.910 182 T HA 0.268 4.620 4.350 0.003 0.000 0.293 182 T C -0.055 174.712 174.700 0.112 0.000 1.015 182 T CA -0.640 61.486 62.100 0.043 0.000 1.094 182 T CB 1.512 70.504 68.868 0.205 0.000 0.968 182 T HN 0.503 nan 8.240 nan 0.000 0.521 183 Q N 1.550 121.313 119.800 -0.061 0.000 2.414 183 Q HA 0.242 4.584 4.340 0.003 0.000 0.288 183 Q C -0.204 175.862 176.000 0.110 0.000 1.086 183 Q CA -0.184 55.604 55.803 -0.024 0.000 0.943 183 Q CB -0.177 28.471 28.738 -0.150 0.000 1.282 183 Q HN 0.656 nan 8.270 nan 0.000 0.438 184 F N 1.876 121.893 119.950 0.111 0.000 2.485 184 F HA 0.524 5.051 4.527 0.000 0.000 0.327 184 F C -0.246 175.471 175.800 -0.139 0.000 1.203 184 F CA -0.969 56.980 58.000 -0.085 0.000 1.295 184 F CB 0.176 39.050 39.000 -0.210 0.000 1.191 184 F HN 0.379 nan 8.300 nan 0.000 0.588 185 F N -1.874 117.986 119.950 -0.150 0.000 2.668 185 F HA 0.648 5.176 4.527 0.002 0.000 0.309 185 F C -1.167 174.382 175.800 -0.418 0.000 1.117 185 F CA -1.749 56.124 58.000 -0.212 0.000 0.951 185 F CB 0.949 39.921 39.000 -0.047 0.000 1.323 185 F HN 0.437 nan 8.300 nan 0.000 0.451 186 F N -0.946 119.233 119.950 0.382 0.000 2.784 186 F HA 0.211 4.739 4.527 0.002 0.000 0.323 186 F C 0.384 176.393 175.800 0.349 0.000 1.085 186 F CA -0.240 57.929 58.000 0.281 0.000 1.196 186 F CB 0.628 39.716 39.000 0.147 0.000 1.053 186 F HN 0.465 nan 8.300 nan 0.000 0.578 187 D N 1.024 121.723 120.400 0.497 0.000 2.456 187 D HA 0.173 4.815 4.640 0.003 0.000 0.219 187 D C 1.105 177.640 176.300 0.391 0.000 1.126 187 D CA 0.200 54.433 54.000 0.388 0.000 0.890 187 D CB 1.314 42.269 40.800 0.258 0.000 1.025 187 D HN -0.061 nan 8.370 nan 0.000 0.511 188 V N 4.073 124.242 119.914 0.426 0.000 2.392 188 V HA -0.205 3.916 4.120 0.003 0.000 0.249 188 V C 2.223 178.433 176.094 0.194 0.000 1.059 188 V CA 1.573 64.102 62.300 0.381 0.000 1.051 188 V CB -0.412 31.635 31.823 0.373 0.000 0.658 188 V HN 0.608 nan 8.190 nan 0.000 0.455 189 E N 0.523 120.827 120.200 0.172 0.000 2.160 189 E HA -0.212 4.140 4.350 0.003 0.000 0.195 189 E C 2.416 179.042 176.600 0.044 0.000 0.991 189 E CA 1.581 58.044 56.400 0.105 0.000 0.810 189 E CB -0.192 29.572 29.700 0.105 0.000 0.742 189 E HN 0.786 nan 8.360 nan 0.000 0.466 190 S N 0.411 116.130 115.700 0.032 0.000 2.368 190 S HA -0.247 4.225 4.470 0.003 0.000 0.225 190 S C 2.070 176.590 174.600 -0.133 0.000 1.030 190 S CA 1.165 59.349 58.200 -0.028 0.000 0.999 190 S CB -0.626 62.570 63.200 -0.007 0.000 0.844 190 S HN 0.458 nan 8.310 nan 0.000 0.459 191 Y N 2.285 122.314 120.300 -0.452 0.000 2.163 191 Y HA 0.052 4.603 4.550 0.002 0.000 0.288 191 Y C 2.029 177.828 175.900 -0.167 0.000 1.136 191 Y CA 1.510 59.279 58.100 -0.552 0.000 1.147 191 Y CB -0.444 37.274 38.460 -1.236 0.000 0.987 191 Y HN 0.226 nan 8.280 nan 0.000 0.509 192 L N 0.164 121.311 121.223 -0.127 0.000 2.046 192 L HA -0.231 4.111 4.340 0.003 0.000 0.208 192 L C 3.045 179.813 176.870 -0.172 0.000 1.077 192 L CA 1.737 56.498 54.840 -0.132 0.000 0.747 192 L CB -1.060 41.027 42.059 0.047 0.000 0.896 192 L HN 0.261 nan 8.230 nan 0.000 0.432 193 R N 0.003 120.448 120.500 -0.093 0.000 2.081 193 R HA -0.235 4.107 4.340 0.003 0.000 0.235 193 R C 1.978 178.226 176.300 -0.086 0.000 1.131 193 R CA 1.916 57.977 56.100 -0.064 0.000 0.960 193 R CB -1.901 28.391 30.300 -0.012 0.000 0.856 193 R HN 0.400 nan 8.270 nan 0.000 0.436 194 F N 1.273 121.070 119.950 -0.255 0.000 2.134 194 F HA -0.065 4.465 4.527 0.004 0.000 0.299 194 F C 2.560 178.181 175.800 -0.297 0.000 1.097 194 F CA 1.857 59.707 58.000 -0.251 0.000 1.264 194 F CB -0.245 38.596 39.000 -0.264 0.000 1.001 194 F HN 0.219 nan 8.300 nan 0.000 0.479 195 R N 0.326 120.538 120.500 -0.480 0.000 2.091 195 R HA -0.186 4.156 4.340 0.003 0.000 0.238 195 R C 1.888 177.968 176.300 -0.366 0.000 1.136 195 R CA 2.146 57.940 56.100 -0.510 0.000 0.959 195 R CB -0.622 29.350 30.300 -0.547 0.000 0.856 195 R HN 0.230 nan 8.270 nan 0.000 0.437 196 D N 0.065 120.302 120.400 -0.272 0.000 2.123 196 D HA -0.155 4.487 4.640 0.003 0.000 0.196 196 D C 2.036 178.211 176.300 -0.208 0.000 0.992 196 D CA 1.216 55.103 54.000 -0.189 0.000 0.833 196 D CB -0.126 40.599 40.800 -0.126 0.000 0.954 196 D HN 0.301 nan 8.370 nan 0.000 0.455 197 R N -0.058 120.288 120.500 -0.258 0.000 2.092 197 R HA -0.037 4.305 4.340 0.003 0.000 0.231 197 R C 2.503 178.615 176.300 -0.313 0.000 1.119 197 R CA 0.720 56.672 56.100 -0.247 0.000 0.970 197 R CB -0.636 29.533 30.300 -0.218 0.000 0.864 197 R HN 0.253 nan 8.270 nan 0.000 0.440 198 C N 0.258 119.269 119.300 -0.481 0.000 2.432 198 C HA -0.071 4.391 4.460 0.003 0.000 0.277 198 C C 2.791 177.635 174.990 -0.244 0.000 1.249 198 C CA 0.522 59.289 59.018 -0.418 0.000 1.725 198 C CB -0.683 26.747 27.740 -0.516 0.000 2.028 198 C HN 0.263 nan 8.230 nan 0.000 0.477 199 V N 0.367 120.152 119.914 -0.214 0.000 2.343 199 V HA -0.202 3.920 4.120 0.003 0.000 0.247 199 V C 2.632 178.656 176.094 -0.116 0.000 1.051 199 V CA 2.415 64.629 62.300 -0.142 0.000 1.036 199 V CB -0.887 30.863 31.823 -0.122 0.000 0.654 199 V HN 0.660 nan 8.190 nan 0.000 0.451 200 S N 0.081 115.707 115.700 -0.122 0.000 2.399 200 S HA -0.128 4.344 4.470 0.003 0.000 0.231 200 S C 1.858 176.405 174.600 -0.088 0.000 1.022 200 S CA 1.386 59.530 58.200 -0.094 0.000 0.983 200 S CB -0.270 62.875 63.200 -0.090 0.000 0.803 200 S HN 0.620 nan 8.310 nan 0.000 0.480 201 A N -0.314 122.441 122.820 -0.108 0.000 2.238 201 A HA 0.496 4.818 4.320 0.003 0.000 0.208 201 A C 1.569 179.105 177.584 -0.079 0.000 1.177 201 A CA 0.789 52.771 52.037 -0.091 0.000 0.804 201 A CB -1.055 17.882 19.000 -0.106 0.000 0.823 201 A HN 1.340 nan 8.150 nan 0.000 0.482 202 G N -0.622 108.130 108.800 -0.080 0.000 2.147 202 G HA2 -0.221 3.740 3.960 0.003 0.000 0.244 202 G HA3 -0.221 3.740 3.960 0.003 0.000 0.244 202 G C 0.038 174.897 174.900 -0.068 0.000 1.005 202 G CA 0.235 45.296 45.100 -0.066 0.000 0.713 202 G HN 0.502 nan 8.290 nan 0.000 0.515 203 I N 0.982 121.499 120.570 -0.088 0.000 2.322 203 I HA 0.231 4.403 4.170 0.003 0.000 0.292 203 I C 0.300 176.369 176.117 -0.079 0.000 1.060 203 I CA -0.410 60.840 61.300 -0.083 0.000 1.309 203 I CB 0.923 38.858 38.000 -0.108 0.000 1.415 203 I HN -0.081 nan 8.210 nan 0.000 0.492 204 D N 4.586 124.951 120.400 -0.058 0.000 2.369 204 D HA 0.048 4.690 4.640 0.003 0.000 0.211 204 D C 0.679 176.954 176.300 -0.042 0.000 1.077 204 D CA 0.314 54.284 54.000 -0.050 0.000 0.842 204 D CB 0.550 41.326 40.800 -0.040 0.000 0.947 204 D HN 0.373 nan 8.370 nan 0.000 0.509 205 V N -1.078 118.811 119.914 -0.040 0.000 3.214 205 V HA 0.286 4.408 4.120 0.003 0.000 0.306 205 V C 0.574 176.651 176.094 -0.028 0.000 1.078 205 V CA -0.811 61.470 62.300 -0.031 0.000 1.077 205 V CB 1.302 33.109 31.823 -0.028 0.000 1.121 205 V HN -0.226 nan 8.190 nan 0.000 0.468 206 E N 1.832 122.022 120.200 -0.017 0.000 2.384 206 E HA 0.278 4.630 4.350 0.003 0.000 0.266 206 E C -0.465 176.142 176.600 0.012 0.000 1.012 206 E CA -0.215 56.180 56.400 -0.007 0.000 0.901 206 E CB 0.978 30.675 29.700 -0.005 0.000 0.967 206 E HN 0.533 nan 8.360 nan 0.000 0.435 207 I N 4.959 125.550 120.570 0.036 0.000 2.310 207 I HA 0.248 4.420 4.170 0.003 0.000 0.287 207 I C 0.457 176.679 176.117 0.176 0.000 1.073 207 I CA -0.461 60.903 61.300 0.106 0.000 1.216 207 I CB -0.314 37.740 38.000 0.091 0.000 1.415 207 I HN 0.276 nan 8.210 nan 0.000 0.480 208 I N 8.579 129.205 120.570 0.092 0.000 2.337 208 I HA 0.194 4.366 4.170 0.003 0.000 0.291 208 I C -1.878 174.244 176.117 0.008 0.000 1.046 208 I CA -1.672 59.626 61.300 -0.003 0.000 1.324 208 I CB 1.131 39.115 38.000 -0.028 0.000 1.409 208 I HN 0.215 nan 8.210 nan 0.000 0.494 209 P HA 0.061 nan 4.420 nan 0.000 0.271 209 P C 0.001 177.246 177.300 -0.092 0.000 1.226 209 P CA -0.110 62.946 63.100 -0.073 0.000 0.765 209 P CB 0.727 32.221 31.700 -0.344 0.000 0.835 210 G N 4.610 113.413 108.800 0.006 0.000 2.355 210 G HA2 0.420 4.382 3.960 0.003 0.000 0.276 210 G HA3 0.420 4.382 3.960 0.003 0.000 0.276 210 G C -0.302 174.466 174.900 -0.220 0.000 1.198 210 G CA -0.372 44.627 45.100 -0.169 0.000 0.876 210 G HN 0.394 nan 8.290 nan 0.000 0.478 211 I N 3.059 123.383 120.570 -0.411 0.000 2.362 211 I HA 0.232 4.403 4.170 0.003 0.000 0.289 211 I C -0.508 175.602 176.117 -0.012 0.000 0.994 211 I CA -1.072 60.049 61.300 -0.297 0.000 1.158 211 I CB 1.541 39.292 38.000 -0.416 0.000 1.315 211 I HN 0.258 nan 8.210 nan 0.000 0.451 212 L N 9.931 131.165 121.223 0.019 0.000 2.283 212 L HA 0.567 4.909 4.340 0.003 0.000 0.281 212 L C -2.444 174.498 176.870 0.120 0.000 1.033 212 L CA -1.544 53.324 54.840 0.047 0.000 0.848 212 L CB 0.859 42.711 42.059 -0.345 0.000 1.226 212 L HN 0.258 nan 8.230 nan 0.000 0.429 213 P HA 0.150 nan 4.420 nan 0.000 0.271 213 P C -1.043 176.338 177.300 0.136 0.000 1.220 213 P CA -0.118 63.090 63.100 0.179 0.000 0.768 213 P CB 1.029 32.824 31.700 0.157 0.000 0.848 214 V N 3.206 123.218 119.914 0.164 0.000 2.350 214 V HA 0.167 4.288 4.120 0.003 0.000 0.276 214 V C 1.137 177.298 176.094 0.112 0.000 1.028 214 V CA 0.285 62.624 62.300 0.066 0.000 0.860 214 V CB 0.941 32.732 31.823 -0.053 0.000 0.990 214 V HN 0.702 nan 8.190 nan 0.000 0.453 215 S N 2.466 118.198 115.700 0.054 0.000 2.520 215 S HA 0.187 4.659 4.470 0.003 0.000 0.219 215 S C 0.626 175.258 174.600 0.054 0.000 1.028 215 S CA -0.233 58.024 58.200 0.096 0.000 0.921 215 S CB 0.200 63.443 63.200 0.071 0.000 0.844 215 S HN 0.604 nan 8.310 nan 0.000 0.495 216 N N 0.329 119.008 118.700 -0.036 0.000 2.531 216 N HA 0.317 5.059 4.740 0.003 0.000 0.268 216 N C -0.498 174.908 175.510 -0.173 0.000 1.023 216 N CA -0.507 52.507 53.050 -0.060 0.000 0.896 216 N CB 1.181 39.638 38.487 -0.050 0.000 1.233 216 N HN 0.159 nan 8.380 nan 0.000 0.512 217 F N 4.790 124.504 119.950 -0.394 0.000 2.234 217 F HA 0.028 4.559 4.527 0.006 0.000 0.296 217 F C 2.307 177.923 175.800 -0.307 0.000 1.089 217 F CA 1.979 59.632 58.000 -0.578 0.000 1.343 217 F CB -0.045 38.459 39.000 -0.827 0.000 1.040 217 F HN 0.548 nan 8.300 nan 0.000 0.498 218 K N 0.562 120.832 120.400 -0.217 0.000 2.074 218 K HA -0.263 4.059 4.320 0.003 0.000 0.209 218 K C 2.076 178.500 176.600 -0.293 0.000 1.048 218 K CA 1.995 58.135 56.287 -0.245 0.000 0.926 218 K CB -1.395 31.055 32.500 -0.083 0.000 0.713 218 K HN 0.659 nan 8.250 nan 0.000 0.444 219 Q N -0.818 118.841 119.800 -0.236 0.000 2.079 219 Q HA -0.024 4.318 4.340 0.003 0.000 0.200 219 Q C 2.406 178.251 176.000 -0.258 0.000 0.974 219 Q CA 1.381 57.062 55.803 -0.204 0.000 0.840 219 Q CB -0.288 28.360 28.738 -0.150 0.000 0.898 219 Q HN 0.580 nan 8.270 nan 0.000 0.430 220 A N 1.332 123.941 122.820 -0.351 0.000 1.902 220 A HA -0.214 4.108 4.320 0.003 0.000 0.217 220 A C 2.036 179.405 177.584 -0.358 0.000 1.181 220 A CA 1.698 53.520 52.037 -0.360 0.000 0.623 220 A CB -0.544 18.211 19.000 -0.407 0.000 0.818 220 A HN 0.406 nan 8.150 nan 0.000 0.443 221 K N -0.152 119.870 120.400 -0.631 0.000 2.057 221 K HA -0.183 4.139 4.320 0.003 0.000 0.207 221 K C 2.354 178.806 176.600 -0.246 0.000 1.049 221 K CA 1.951 57.914 56.287 -0.540 0.000 0.931 221 K CB -0.322 31.709 32.500 -0.782 0.000 0.714 221 K HN 0.371 nan 8.250 nan 0.000 0.440 222 K N 1.225 121.493 120.400 -0.220 0.000 2.026 222 K HA -0.097 4.225 4.320 0.003 0.000 0.208 222 K C 2.089 178.651 176.600 -0.063 0.000 1.048 222 K CA 1.739 57.951 56.287 -0.125 0.000 0.929 222 K CB -1.092 31.336 32.500 -0.121 0.000 0.713 222 K HN 0.229 nan 8.250 nan 0.000 0.439 223 L N -0.082 121.116 121.223 -0.041 0.000 2.046 223 L HA -0.126 4.215 4.340 0.003 0.000 0.208 223 L C 3.146 180.131 176.870 0.192 0.000 1.077 223 L CA 1.255 56.142 54.840 0.077 0.000 0.747 223 L CB -0.520 41.594 42.059 0.092 0.000 0.896 223 L HN 0.482 nan 8.230 nan 0.000 0.432 224 A N -0.142 122.812 122.820 0.224 0.000 1.898 224 A HA -0.209 4.113 4.320 0.003 0.000 0.216 224 A C 1.909 179.523 177.584 0.050 0.000 1.181 224 A CA 1.834 54.006 52.037 0.226 0.000 0.620 224 A CB -0.494 18.675 19.000 0.281 0.000 0.819 224 A HN 0.342 nan 8.150 nan 0.000 0.442 225 D N -0.091 120.312 120.400 0.006 0.000 2.149 225 D HA -0.146 4.496 4.640 0.003 0.000 0.198 225 D C 1.909 178.186 176.300 -0.037 0.000 0.990 225 D CA 1.383 55.369 54.000 -0.024 0.000 0.839 225 D CB -0.387 40.388 40.800 -0.041 0.000 0.948 225 D HN 0.509 nan 8.370 nan 0.000 0.460 226 M N -0.127 119.452 119.600 -0.035 0.000 2.476 226 M HA -0.046 4.436 4.480 0.003 0.000 0.262 226 M C 1.316 177.563 176.300 -0.087 0.000 1.079 226 M CA 1.160 56.428 55.300 -0.053 0.000 1.104 226 M CB -0.031 32.545 32.600 -0.040 0.000 1.409 226 M HN 0.025 nan 8.290 nan 0.000 0.467 227 T N -4.622 109.875 114.554 -0.096 0.000 3.084 227 T HA 0.236 4.588 4.350 0.003 0.000 0.270 227 T C 0.308 174.907 174.700 -0.168 0.000 1.008 227 T CA -0.427 61.576 62.100 -0.161 0.000 0.900 227 T CB 0.003 68.746 68.868 -0.208 0.000 1.084 227 T HN 0.262 nan 8.240 nan 0.000 0.538 228 N N 0.422 119.053 118.700 -0.115 0.000 2.741 228 N HA -0.119 4.623 4.740 0.003 0.000 0.250 228 N C -0.444 175.028 175.510 -0.064 0.000 1.115 228 N CA 0.505 53.504 53.050 -0.085 0.000 0.724 228 N CB -2.070 36.355 38.487 -0.104 0.000 1.090 228 N HN 0.493 nan 8.380 nan 0.000 0.558 229 V N 0.395 120.269 119.914 -0.067 0.000 2.461 229 V HA 0.535 4.657 4.120 0.003 0.000 0.275 229 V C 1.361 177.510 176.094 0.093 0.000 1.047 229 V CA -0.066 62.220 62.300 -0.023 0.000 0.955 229 V CB 1.160 32.900 31.823 -0.139 0.000 0.988 229 V HN 0.405 nan 8.190 nan 0.000 0.471 230 R N 5.546 126.115 120.500 0.115 0.000 2.389 230 R HA 0.503 4.845 4.340 0.003 0.000 0.295 230 R C -0.440 175.981 176.300 0.202 0.000 1.075 230 R CA -0.300 55.877 56.100 0.128 0.000 1.005 230 R CB 0.104 30.467 30.300 0.104 0.000 0.987 230 R HN 0.615 nan 8.270 nan 0.000 0.452 231 I N 4.951 125.599 120.570 0.131 0.000 2.307 231 I HA 0.286 4.458 4.170 0.003 0.000 0.289 231 I C -2.148 173.938 176.117 -0.052 0.000 1.021 231 I CA -3.182 58.157 61.300 0.064 0.000 1.224 231 I CB 1.043 39.070 38.000 0.045 0.000 1.376 231 I HN 0.511 nan 8.210 nan 0.000 0.470 232 P HA 0.115 nan 4.420 nan 0.000 0.267 232 P C 0.826 177.923 177.300 -0.338 0.000 1.200 232 P CA -0.109 62.820 63.100 -0.285 0.000 0.772 232 P CB 0.875 32.213 31.700 -0.603 0.000 0.855 233 A N 3.659 126.396 122.820 -0.138 0.000 1.940 233 A HA -0.165 4.157 4.320 0.003 0.000 0.219 233 A C 1.902 179.452 177.584 -0.057 0.000 1.176 233 A CA 1.549 53.550 52.037 -0.059 0.000 0.631 233 A CB -1.474 17.547 19.000 0.035 0.000 0.814 233 A HN 0.873 nan 8.150 nan 0.000 0.446 234 W N -1.154 120.168 121.300 0.037 0.000 2.425 234 W HA -0.105 4.558 4.660 0.005 0.000 0.277 234 W C 1.864 178.374 176.519 -0.014 0.000 1.231 234 W CA 1.167 58.518 57.345 0.010 0.000 1.248 234 W CB -0.788 28.684 29.460 0.020 0.000 1.117 234 W HN 0.377 nan 8.180 nan 0.000 0.568 235 M N 1.927 121.090 119.600 -0.729 0.000 2.160 235 M HA 0.003 4.485 4.480 0.003 0.000 0.264 235 M C 2.625 178.748 176.300 -0.294 0.000 1.073 235 M CA 2.266 57.193 55.300 -0.621 0.000 1.142 235 M CB -0.438 31.566 32.600 -0.993 0.000 1.358 235 M HN -0.025 nan 8.290 nan 0.000 0.422 236 A N 0.161 122.822 122.820 -0.266 0.000 1.908 236 A HA -0.259 4.063 4.320 0.003 0.000 0.218 236 A C 2.112 179.557 177.584 -0.231 0.000 1.181 236 A CA 1.985 53.868 52.037 -0.255 0.000 0.627 236 A CB -1.081 17.903 19.000 -0.027 0.000 0.818 236 A HN 0.700 nan 8.150 nan 0.000 0.445 237 Q N -1.218 118.515 119.800 -0.111 0.000 2.119 237 Q HA -0.184 4.157 4.340 0.003 0.000 0.201 237 Q C 1.952 177.892 176.000 -0.102 0.000 0.972 237 Q CA 1.915 57.680 55.803 -0.062 0.000 0.847 237 Q CB -0.201 28.545 28.738 0.014 0.000 0.903 237 Q HN 0.581 nan 8.270 nan 0.000 0.433 238 M N -0.578 118.948 119.600 -0.123 0.000 2.296 238 M HA -0.052 4.430 4.480 0.003 0.000 0.265 238 M C 0.845 176.867 176.300 -0.464 0.000 1.064 238 M CA 1.412 56.570 55.300 -0.236 0.000 1.109 238 M CB -0.180 32.305 32.600 -0.191 0.000 1.396 238 M HN 0.154 nan 8.290 nan 0.000 0.430 239 F N -0.705 119.006 119.950 -0.398 0.000 2.727 239 F HA 0.189 4.719 4.527 0.005 0.000 0.302 239 F C 0.457 176.076 175.800 -0.302 0.000 1.097 239 F CA -0.528 57.208 58.000 -0.440 0.000 1.330 239 F CB -0.276 38.189 39.000 -0.891 0.000 1.084 239 F HN 0.039 nan 8.300 nan 0.000 0.578 240 D N -0.063 120.264 120.400 -0.121 0.000 2.458 240 D HA 0.318 4.959 4.640 0.003 0.000 0.243 240 D C 1.187 177.472 176.300 -0.025 0.000 1.146 240 D CA 1.581 55.550 54.000 -0.052 0.000 0.877 240 D CB 0.610 41.382 40.800 -0.047 0.000 1.176 240 D HN 0.383 nan 8.370 nan 0.000 0.461 241 G N 2.851 111.655 108.800 0.007 0.000 2.176 241 G HA2 -0.238 3.724 3.960 0.003 0.000 0.253 241 G HA3 -0.238 3.724 3.960 0.003 0.000 0.253 241 G C 0.765 175.676 174.900 0.019 0.000 0.979 241 G CA 0.347 45.453 45.100 0.009 0.000 0.641 241 G HN 0.521 nan 8.290 nan 0.000 0.530 242 L N 0.333 121.581 121.223 0.041 0.000 2.769 242 L HA 0.254 4.595 4.340 0.003 0.000 0.240 242 L C 1.504 178.425 176.870 0.086 0.000 1.163 242 L CA -0.145 54.731 54.840 0.060 0.000 0.962 242 L CB 0.215 42.322 42.059 0.080 0.000 1.258 242 L HN -0.049 nan 8.230 nan 0.000 0.513 243 D N 1.019 121.465 120.400 0.077 0.000 2.228 243 D HA -0.170 4.472 4.640 0.003 0.000 0.203 243 D C 0.780 177.112 176.300 0.053 0.000 0.988 243 D CA 1.393 55.437 54.000 0.073 0.000 0.864 243 D CB 0.188 41.023 40.800 0.058 0.000 0.928 243 D HN 0.316 nan 8.370 nan 0.000 0.469 244 D N -0.101 120.324 120.400 0.042 0.000 2.593 244 D HA 0.033 4.675 4.640 0.003 0.000 0.241 244 D C -0.393 175.924 176.300 0.029 0.000 1.257 244 D CA -0.074 53.945 54.000 0.031 0.000 0.828 244 D CB 0.635 41.448 40.800 0.021 0.000 1.049 244 D HN 0.012 nan 8.370 nan 0.000 0.490 245 D N 0.589 121.012 120.400 0.039 0.000 2.412 245 D HA 0.308 4.949 4.640 0.003 0.000 0.276 245 D C 1.085 177.412 176.300 0.046 0.000 1.196 245 D CA -0.569 53.451 54.000 0.033 0.000 0.905 245 D CB 0.834 41.648 40.800 0.023 0.000 1.081 245 D HN -0.053 nan 8.370 nan 0.000 0.502 246 A N 2.390 125.234 122.820 0.041 0.000 1.933 246 A HA -0.112 4.210 4.320 0.003 0.000 0.218 246 A C 2.023 179.633 177.584 0.045 0.000 1.175 246 A CA 2.209 54.274 52.037 0.048 0.000 0.628 246 A CB -0.570 18.451 19.000 0.034 0.000 0.814 246 A HN 0.510 nan 8.150 nan 0.000 0.444 247 E N -0.785 119.432 120.200 0.028 0.000 2.051 247 E HA -0.172 4.180 4.350 0.003 0.000 0.192 247 E C 2.040 178.651 176.600 0.019 0.000 0.991 247 E CA 2.005 58.416 56.400 0.018 0.000 0.799 247 E CB -1.668 28.036 29.700 0.007 0.000 0.748 247 E HN 0.612 nan 8.360 nan 0.000 0.449 248 T N 0.069 114.631 114.554 0.013 0.000 2.821 248 T HA -0.086 4.266 4.350 0.003 0.000 0.267 248 T C 2.144 176.846 174.700 0.003 0.000 1.046 248 T CA 1.028 63.125 62.100 -0.005 0.000 1.139 248 T CB -0.187 68.668 68.868 -0.021 0.000 0.871 248 T HN 0.379 nan 8.240 nan 0.000 0.454 249 R N 0.954 121.492 120.500 0.064 0.000 2.091 249 R HA -0.061 4.281 4.340 0.003 0.000 0.238 249 R C 2.572 178.977 176.300 0.174 0.000 1.136 249 R CA 1.211 57.417 56.100 0.177 0.000 0.959 249 R CB -0.209 30.252 30.300 0.268 0.000 0.856 249 R HN 0.331 nan 8.270 nan 0.000 0.437 250 K N 1.038 121.502 120.400 0.106 0.000 2.057 250 K HA -0.110 4.212 4.320 0.003 0.000 0.207 250 K C 2.122 178.761 176.600 0.065 0.000 1.049 250 K CA 1.123 57.464 56.287 0.089 0.000 0.931 250 K CB -0.010 32.522 32.500 0.052 0.000 0.714 250 K HN 0.122 nan 8.250 nan 0.000 0.440 251 L N 0.833 122.074 121.223 0.029 0.000 2.056 251 L HA -0.152 4.190 4.340 0.003 0.000 0.207 251 L C 2.502 179.369 176.870 -0.005 0.000 1.078 251 L CA 1.061 55.906 54.840 0.008 0.000 0.749 251 L CB -0.630 41.423 42.059 -0.010 0.000 0.901 251 L HN 0.151 nan 8.230 nan 0.000 0.433 252 V N -2.543 117.342 119.914 -0.048 0.000 2.453 252 V HA -0.022 4.100 4.120 0.003 0.000 0.247 252 V C 2.359 178.433 176.094 -0.033 0.000 1.048 252 V CA 1.699 63.924 62.300 -0.126 0.000 1.049 252 V CB -1.591 30.027 31.823 -0.341 0.000 0.672 252 V HN 0.351 nan 8.190 nan 0.000 0.457 253 G N 0.041 108.909 108.800 0.114 0.000 2.418 253 G HA2 -0.120 3.842 3.960 0.003 0.000 0.217 253 G HA3 -0.120 3.842 3.960 0.003 0.000 0.217 253 G C 1.733 176.747 174.900 0.190 0.000 1.158 253 G CA 1.236 46.513 45.100 0.295 0.000 0.771 253 G HN 0.887 nan 8.290 nan 0.000 0.545 254 A N 1.024 123.918 122.820 0.122 0.000 1.902 254 A HA -0.116 4.206 4.320 0.003 0.000 0.217 254 A C 2.169 179.805 177.584 0.087 0.000 1.181 254 A CA 1.828 53.922 52.037 0.095 0.000 0.623 254 A CB -0.687 18.348 19.000 0.060 0.000 0.818 254 A HN 0.485 nan 8.150 nan 0.000 0.443 255 N N 0.098 118.837 118.700 0.066 0.000 2.069 255 N HA -0.173 4.569 4.740 0.003 0.000 0.191 255 N C 1.821 177.386 175.510 0.092 0.000 1.031 255 N CA 1.845 54.927 53.050 0.052 0.000 0.852 255 N CB -0.230 38.266 38.487 0.015 0.000 1.018 255 N HN 0.530 nan 8.380 nan 0.000 0.423 256 I N 1.185 121.844 120.570 0.149 0.000 2.163 256 I HA -0.250 3.922 4.170 0.003 0.000 0.243 256 I C 2.572 178.835 176.117 0.243 0.000 1.085 256 I CA 1.311 62.763 61.300 0.252 0.000 1.347 256 I CB -0.342 37.880 38.000 0.371 0.000 1.044 256 I HN 0.211 nan 8.210 nan 0.000 0.408 257 A N 0.284 123.232 122.820 0.213 0.000 1.929 257 A HA -0.165 4.157 4.320 0.003 0.000 0.216 257 A C 2.328 179.985 177.584 0.122 0.000 1.176 257 A CA 1.329 53.477 52.037 0.184 0.000 0.628 257 A CB -0.507 18.606 19.000 0.187 0.000 0.816 257 A HN 0.321 nan 8.150 nan 0.000 0.444 258 M N -0.872 118.784 119.600 0.095 0.000 2.159 258 M HA -0.160 4.322 4.480 0.003 0.000 0.263 258 M C 1.748 178.080 176.300 0.052 0.000 1.063 258 M CA 1.818 57.150 55.300 0.053 0.000 1.110 258 M CB -0.428 32.198 32.600 0.043 0.000 1.374 258 M HN 0.345 nan 8.290 nan 0.000 0.411 259 D N 0.259 120.702 120.400 0.073 0.000 2.097 259 D HA -0.129 4.513 4.640 0.003 0.000 0.195 259 D C 1.935 178.296 176.300 0.102 0.000 0.989 259 D CA 1.385 55.426 54.000 0.069 0.000 0.827 259 D CB 0.021 40.856 40.800 0.058 0.000 0.966 259 D HN 0.252 nan 8.370 nan 0.000 0.456 260 M N -0.199 119.488 119.600 0.146 0.000 2.086 260 M HA -0.149 4.333 4.480 0.003 0.000 0.261 260 M C 2.367 178.756 176.300 0.149 0.000 1.067 260 M CA 1.200 56.610 55.300 0.183 0.000 1.116 260 M CB -0.328 32.392 32.600 0.200 0.000 1.348 260 M HN 0.086 nan 8.290 nan 0.000 0.407 261 V N -1.364 118.590 119.914 0.066 0.000 2.515 261 V HA -0.206 3.916 4.120 0.003 0.000 0.250 261 V C 2.130 178.245 176.094 0.035 0.000 1.058 261 V CA 1.950 64.232 62.300 -0.030 0.000 1.064 261 V CB -1.072 30.525 31.823 -0.376 0.000 0.675 261 V HN 0.465 nan 8.190 nan 0.000 0.461 262 K N 0.561 120.984 120.400 0.039 0.000 2.026 262 K HA -0.118 4.204 4.320 0.003 0.000 0.208 262 K C 2.138 178.796 176.600 0.097 0.000 1.048 262 K CA 2.386 58.706 56.287 0.055 0.000 0.929 262 K CB -0.359 32.164 32.500 0.039 0.000 0.713 262 K HN 0.562 nan 8.250 nan 0.000 0.439 263 I N 1.143 121.782 120.570 0.114 0.000 2.179 263 I HA -0.300 3.872 4.170 0.003 0.000 0.242 263 I C 2.283 178.499 176.117 0.164 0.000 1.088 263 I CA 1.151 62.529 61.300 0.130 0.000 1.357 263 I CB -0.271 37.815 38.000 0.143 0.000 1.051 263 I HN 0.219 nan 8.210 nan 0.000 0.409 264 L N 0.517 121.869 121.223 0.215 0.000 2.046 264 L HA -0.218 4.123 4.340 0.003 0.000 0.208 264 L C 2.850 179.861 176.870 0.235 0.000 1.077 264 L CA 1.815 56.800 54.840 0.241 0.000 0.747 264 L CB -0.684 41.559 42.059 0.307 0.000 0.896 264 L HN 0.369 nan 8.230 nan 0.000 0.432 265 S N -0.815 115.063 115.700 0.296 0.000 2.383 265 S HA -0.219 4.253 4.470 0.003 0.000 0.227 265 S C 2.260 176.946 174.600 0.143 0.000 1.026 265 S CA 1.181 59.532 58.200 0.252 0.000 0.981 265 S CB -0.444 62.907 63.200 0.251 0.000 0.818 265 S HN 0.289 nan 8.310 nan 0.000 0.472 266 R N 1.489 122.061 120.500 0.121 0.000 2.120 266 R HA 0.062 4.404 4.340 0.003 0.000 0.234 266 R C 1.453 177.802 176.300 0.082 0.000 1.123 266 R CA 1.517 57.669 56.100 0.087 0.000 0.975 266 R CB -1.337 29.008 30.300 0.076 0.000 0.866 266 R HN 0.692 nan 8.270 nan 0.000 0.446 267 E N -0.985 119.276 120.200 0.101 0.000 2.403 267 E HA 0.188 4.540 4.350 0.003 0.000 0.187 267 E C 1.113 177.762 176.600 0.082 0.000 1.073 267 E CA 0.592 57.048 56.400 0.093 0.000 0.888 267 E CB 0.333 30.104 29.700 0.119 0.000 1.035 267 E HN 0.672 nan 8.360 nan 0.000 0.471 268 G N 0.602 109.446 108.800 0.074 0.000 2.157 268 G HA2 -0.275 3.687 3.960 0.003 0.000 0.239 268 G HA3 -0.275 3.687 3.960 0.003 0.000 0.239 268 G C 0.436 175.355 174.900 0.031 0.000 0.982 268 G CA 0.172 45.302 45.100 0.050 0.000 0.650 268 G HN 0.197 nan 8.290 nan 0.000 0.527 269 V N 0.353 120.283 119.914 0.025 0.000 2.521 269 V HA 0.416 4.538 4.120 0.003 0.000 0.286 269 V C 1.127 177.135 176.094 -0.143 0.000 1.034 269 V CA 1.015 63.247 62.300 -0.112 0.000 1.045 269 V CB 1.446 33.114 31.823 -0.259 0.000 0.974 269 V HN 0.326 nan 8.190 nan 0.000 0.480 270 K N 2.078 122.374 120.400 -0.173 0.000 2.447 270 K HA 0.318 4.639 4.320 0.003 0.000 0.205 270 K C -0.764 175.764 176.600 -0.120 0.000 1.059 270 K CA -0.050 56.197 56.287 -0.067 0.000 1.065 270 K CB 0.543 33.038 32.500 -0.008 0.000 0.885 270 K HN 0.789 nan 8.250 nan 0.000 0.545 271 D N -0.699 119.474 120.400 -0.377 0.000 2.879 271 D HA 0.417 5.059 4.640 0.003 0.000 0.236 271 D C -1.167 174.740 176.300 -0.656 0.000 1.171 271 D CA -0.479 53.344 54.000 -0.295 0.000 0.868 271 D CB 1.485 42.194 40.800 -0.152 0.000 1.598 271 D HN -0.174 nan 8.370 nan 0.000 0.497 272 F N 0.704 120.548 119.950 -0.177 0.000 2.569 272 F HA 0.384 4.913 4.527 0.002 0.000 0.312 272 F C -0.501 175.015 175.800 -0.475 0.000 1.109 272 F CA -0.950 56.821 58.000 -0.382 0.000 0.919 272 F CB 1.952 40.646 39.000 -0.510 0.000 1.211 272 F HN 0.329 nan 8.300 nan 0.000 0.446 273 H N 2.626 121.389 119.070 -0.512 0.000 2.587 273 H HA 0.550 5.108 4.556 0.002 0.000 0.325 273 H C -1.620 173.274 175.328 -0.724 0.000 1.012 273 H CA -0.901 54.828 56.048 -0.532 0.000 1.213 273 H CB 0.713 30.245 29.762 -0.382 0.000 1.431 273 H HN 0.395 nan 8.280 nan 0.000 0.492 274 F N 4.760 124.314 119.950 -0.661 0.000 2.410 274 F HA 0.202 4.730 4.527 0.002 0.000 0.349 274 F C -0.531 174.965 175.800 -0.507 0.000 1.117 274 F CA -0.672 57.068 58.000 -0.435 0.000 1.104 274 F CB 0.649 39.600 39.000 -0.083 0.000 1.122 274 F HN 0.565 nan 8.300 nan 0.000 0.483 275 Y N 1.828 122.110 120.300 -0.030 0.000 2.594 275 Y HA 0.103 4.656 4.550 0.005 0.000 0.344 275 Y C 1.783 177.679 175.900 -0.007 0.000 1.185 275 Y CA -0.785 57.292 58.100 -0.037 0.000 1.565 275 Y CB -0.286 38.170 38.460 -0.007 0.000 1.415 275 Y HN 0.679 nan 8.280 nan 0.000 0.488 276 T N -1.991 112.595 114.554 0.054 0.000 2.995 276 T HA -0.094 4.258 4.350 0.003 0.000 0.269 276 T C 1.123 175.869 174.700 0.078 0.000 1.091 276 T CA 0.304 62.414 62.100 0.017 0.000 1.128 276 T CB -0.383 68.403 68.868 -0.137 0.000 0.891 276 T HN 0.662 nan 8.240 nan 0.000 0.492 277 L N 1.008 122.328 121.223 0.161 0.000 3.781 277 L HA -0.292 4.050 4.340 0.003 0.000 0.426 277 L C 0.302 177.299 176.870 0.212 0.000 1.197 277 L CA 0.437 55.475 54.840 0.331 0.000 0.907 277 L CB -2.442 39.762 42.059 0.241 0.000 1.812 277 L HN 0.432 nan 8.230 nan 0.000 0.956 278 N N -1.939 116.787 118.700 0.043 0.000 2.909 278 N HA -0.148 4.594 4.740 0.003 0.000 0.242 278 N C 0.019 175.511 175.510 -0.029 0.000 0.975 278 N CA 1.318 54.333 53.050 -0.059 0.000 0.921 278 N CB -0.415 37.784 38.487 -0.479 0.000 1.112 278 N HN 0.411 nan 8.380 nan 0.000 0.581 279 R N 0.098 120.604 120.500 0.010 0.000 2.460 279 R HA 0.724 5.066 4.340 0.003 0.000 0.303 279 R C 1.110 177.388 176.300 -0.036 0.000 0.968 279 R CA 0.077 56.167 56.100 -0.016 0.000 0.889 279 R CB 0.983 31.284 30.300 0.001 0.000 1.123 279 R HN 0.108 nan 8.270 nan 0.000 0.455 280 A N 1.931 124.710 122.820 -0.069 0.000 2.014 280 A HA 0.069 4.390 4.320 0.003 0.000 0.210 280 A C 1.988 179.521 177.584 -0.084 0.000 1.188 280 A CA 0.985 52.957 52.037 -0.108 0.000 0.731 280 A CB -0.307 18.613 19.000 -0.133 0.000 0.858 280 A HN 0.739 nan 8.150 nan 0.000 0.464 281 E N 0.341 120.498 120.200 -0.071 0.000 2.058 281 E HA -0.217 4.135 4.350 0.003 0.000 0.194 281 E C 1.943 178.537 176.600 -0.010 0.000 0.997 281 E CA 1.869 58.235 56.400 -0.057 0.000 0.801 281 E CB -0.871 28.794 29.700 -0.058 0.000 0.746 281 E HN 0.707 nan 8.360 nan 0.000 0.450 282 M N 0.423 120.016 119.600 -0.012 0.000 2.077 282 M HA -0.083 4.398 4.480 0.003 0.000 0.261 282 M C 2.766 179.038 176.300 -0.047 0.000 1.070 282 M CA 1.797 57.098 55.300 0.001 0.000 1.125 282 M CB -0.143 32.476 32.600 0.032 0.000 1.339 282 M HN 0.281 nan 8.290 nan 0.000 0.409 283 S N -0.275 115.356 115.700 -0.114 0.000 2.383 283 S HA -0.191 4.281 4.470 0.003 0.000 0.229 283 S C 1.758 176.166 174.600 -0.320 0.000 1.030 283 S CA 1.297 59.294 58.200 -0.338 0.000 1.002 283 S CB -0.531 62.460 63.200 -0.348 0.000 0.829 283 S HN 0.434 nan 8.310 nan 0.000 0.467 284 Y N 2.034 122.169 120.300 -0.275 0.000 2.181 284 Y HA -0.155 4.396 4.550 0.002 0.000 0.288 284 Y C 2.410 178.243 175.900 -0.113 0.000 1.146 284 Y CA 1.225 59.208 58.100 -0.195 0.000 1.164 284 Y CB -0.547 37.814 38.460 -0.165 0.000 0.982 284 Y HN 0.239 nan 8.280 nan 0.000 0.515 285 A N 0.046 122.928 122.820 0.104 0.000 1.930 285 A HA -0.121 4.200 4.320 0.003 0.000 0.217 285 A C 2.179 179.769 177.584 0.009 0.000 1.175 285 A CA 1.727 53.809 52.037 0.074 0.000 0.627 285 A CB -1.016 18.017 19.000 0.055 0.000 0.815 285 A HN 0.563 nan 8.150 nan 0.000 0.443 286 I N -0.664 119.866 120.570 -0.065 0.000 2.226 286 I HA -0.314 3.857 4.170 0.003 0.000 0.245 286 I C 2.489 178.531 176.117 -0.126 0.000 1.100 286 I CA 1.033 62.288 61.300 -0.075 0.000 1.374 286 I CB -0.508 37.456 38.000 -0.062 0.000 1.057 286 I HN 0.361 nan 8.210 nan 0.000 0.413 287 C N -0.093 119.063 119.300 -0.240 0.000 2.413 287 C HA -0.248 4.213 4.460 0.003 0.000 0.276 287 C C 2.823 177.721 174.990 -0.153 0.000 1.248 287 C CA 1.480 60.374 59.018 -0.205 0.000 1.742 287 C CB -1.364 26.231 27.740 -0.242 0.000 2.017 287 C HN 0.558 nan 8.230 nan 0.000 0.481 288 H N 1.304 120.231 119.070 -0.239 0.000 2.319 288 H HA -0.181 4.376 4.556 0.003 0.000 0.297 288 H C 2.341 177.611 175.328 -0.096 0.000 1.097 288 H CA 2.712 58.658 56.048 -0.170 0.000 1.285 288 H CB -0.239 29.450 29.762 -0.122 0.000 1.368 288 H HN 0.588 nan 8.280 nan 0.000 0.495 289 T N -1.735 112.811 114.554 -0.012 0.000 2.962 289 T HA -0.091 4.261 4.350 0.003 0.000 0.270 289 T C 1.924 176.568 174.700 -0.094 0.000 1.088 289 T CA 1.255 63.333 62.100 -0.036 0.000 1.127 289 T CB -0.391 68.485 68.868 0.014 0.000 0.883 289 T HN 0.348 nan 8.240 nan 0.000 0.493 290 L N 0.643 121.797 121.223 -0.115 0.000 2.599 290 L HA 0.341 4.683 4.340 0.003 0.000 0.230 290 L C 2.043 178.855 176.870 -0.096 0.000 1.141 290 L CA 0.463 55.241 54.840 -0.103 0.000 0.877 290 L CB -0.512 41.469 42.059 -0.131 0.000 1.009 290 L HN 0.621 nan 8.230 nan 0.000 0.447 291 G N -0.006 108.694 108.800 -0.165 0.000 2.143 291 G HA2 -0.243 3.719 3.960 0.003 0.000 0.249 291 G HA3 -0.243 3.719 3.960 0.003 0.000 0.249 291 G C 0.169 174.988 174.900 -0.135 0.000 0.981 291 G CA 0.012 45.011 45.100 -0.169 0.000 0.665 291 G HN 0.111 nan 8.290 nan 0.000 0.528 292 V N 1.668 121.503 119.914 -0.132 0.000 2.339 292 V HA 0.628 4.750 4.120 0.003 0.000 0.261 292 V C 0.725 176.735 176.094 -0.140 0.000 1.058 292 V CA -0.057 62.187 62.300 -0.094 0.000 0.897 292 V CB 0.569 32.360 31.823 -0.054 0.000 1.052 292 V HN 0.458 nan 8.190 nan 0.000 0.480 293 R N 3.955 124.395 120.500 -0.100 0.000 2.836 293 R HA 0.627 4.968 4.340 0.003 0.000 0.269 293 R C -2.630 173.659 176.300 -0.018 0.000 1.010 293 R CA -1.733 54.318 56.100 -0.081 0.000 0.930 293 R CB 1.418 31.684 30.300 -0.057 0.000 1.218 293 R HN 0.386 nan 8.270 nan 0.000 0.473 294 P HA 0.000 nan 4.420 nan 0.000 0.216 294 P CA 0.000 63.135 63.100 0.059 0.000 0.800 294 P CB 0.000 31.764 31.700 0.106 0.000 0.726