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 1nri_1_A DATA FIRST_RESID 9 DATA SEQUENCE LSTLITEQRN PNSVDIDRQS TLEIVRLXNE EDKLVPLAIE SCLPQISLAV DATA SEQUENCE EQIVQAFQQG GRLIYIGAGT SGRLGVLDAS ECPPTFGVST EXVKGIIAGG DATA SEQUENCE ECAIRHPVEG AEDNTKAVLN DLQSIHFSKN DVLVGIAASG RTPYVIAGLQ DATA SEQUENCE YAKSLGALTI SIASNPKSEX AEIADIAIET IVGPEILTGS SRLKSGTAQK DATA SEQUENCE XVLNXLTTAS XILLGKCYEN LXVDVQASNE KLKARAVRIX XQATDCNKXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.870 176.870 0.001 0.000 1.165 9 L CA 0.000 54.841 54.840 0.001 0.000 0.813 9 L CB 0.000 42.059 42.059 0.001 0.000 0.961 10 S N 0.081 115.781 115.700 0.001 0.000 2.522 10 S HA -0.062 4.407 4.470 -0.003 0.000 0.227 10 S C 1.627 176.227 174.600 0.000 0.000 0.986 10 S CA 1.599 59.799 58.200 0.000 0.000 0.929 10 S CB -0.109 63.091 63.200 0.000 0.000 0.769 10 S HN 0.616 nan 8.310 nan 0.000 0.529 11 T N -0.434 114.120 114.554 0.001 0.000 3.134 11 T HA 0.424 4.772 4.350 -0.003 0.000 0.260 11 T C 0.136 174.836 174.700 0.000 0.000 1.027 11 T CA -0.284 61.817 62.100 0.001 0.000 0.913 11 T CB -0.304 68.564 68.868 0.001 0.000 1.046 11 T HN 0.113 nan 8.240 nan 0.000 0.553 12 L N 1.359 122.582 121.223 0.000 0.000 2.287 12 L HA 0.535 4.874 4.340 -0.003 0.000 0.287 12 L C 1.239 178.109 176.870 -0.000 0.000 1.022 12 L CA -0.970 53.870 54.840 0.000 0.000 0.814 12 L CB 1.522 43.582 42.059 0.000 0.000 1.217 12 L HN 0.036 nan 8.230 nan 0.000 0.420 13 I N 1.115 121.685 120.570 -0.001 0.000 2.264 13 I HA -0.267 3.902 4.170 -0.003 0.000 0.248 13 I C 2.479 178.595 176.117 -0.002 0.000 1.111 13 I CA 1.887 63.187 61.300 -0.001 0.000 1.382 13 I CB -0.258 37.741 38.000 -0.001 0.000 1.060 13 I HN 0.866 nan 8.210 nan 0.000 0.418 14 T N -1.828 112.725 114.554 -0.002 0.000 2.849 14 T HA -0.144 4.205 4.350 -0.003 0.000 0.270 14 T C 1.494 176.193 174.700 -0.002 0.000 1.066 14 T CA 1.078 63.176 62.100 -0.002 0.000 1.130 14 T CB -0.195 68.671 68.868 -0.003 0.000 0.864 14 T HN 0.278 nan 8.240 nan 0.000 0.481 15 E N 0.883 121.083 120.200 -0.001 0.000 2.474 15 E HA 0.211 4.560 4.350 -0.003 0.000 0.195 15 E C 0.509 177.109 176.600 -0.001 0.000 1.039 15 E CA -0.013 56.386 56.400 -0.001 0.000 0.881 15 E CB 0.162 29.861 29.700 -0.001 0.000 0.970 15 E HN 0.718 nan 8.360 nan 0.000 0.486 16 Q N 0.793 120.593 119.800 -0.001 0.000 2.354 16 Q HA 0.238 4.576 4.340 -0.003 0.000 0.244 16 Q C 0.018 176.017 176.000 -0.001 0.000 0.969 16 Q CA -0.003 55.799 55.803 -0.001 0.000 0.885 16 Q CB 1.103 29.840 28.738 -0.001 0.000 1.241 16 Q HN -0.072 nan 8.270 nan 0.000 0.461 17 R N 1.755 122.255 120.500 -0.001 0.000 2.441 17 R HA 0.161 4.499 4.340 -0.003 0.000 0.284 17 R C -0.046 176.253 176.300 -0.001 0.000 1.070 17 R CA -0.525 55.575 56.100 -0.001 0.000 1.047 17 R CB 0.465 30.764 30.300 -0.001 0.000 1.016 17 R HN 0.463 nan 8.270 nan 0.000 0.477 18 N N 3.276 121.975 118.700 -0.001 0.000 2.422 18 N HA 0.088 4.826 4.740 -0.003 0.000 0.264 18 N C -1.914 173.596 175.510 -0.001 0.000 1.063 18 N CA -1.863 51.187 53.050 -0.001 0.000 0.959 18 N CB 1.521 40.007 38.487 -0.001 0.000 1.087 18 N HN 0.259 nan 8.380 nan 0.000 0.483 19 P HA -0.039 nan 4.420 nan 0.000 0.219 19 P C 0.084 177.384 177.300 -0.001 0.000 1.146 19 P CA 1.255 64.355 63.100 -0.001 0.000 0.808 19 P CB 0.319 32.019 31.700 -0.001 0.000 0.779 20 N N -1.702 116.997 118.700 -0.001 0.000 2.461 20 N HA -0.032 4.706 4.740 -0.003 0.000 0.188 20 N C 0.771 176.280 175.510 -0.001 0.000 1.134 20 N CA 0.655 53.705 53.050 -0.001 0.000 0.878 20 N CB -0.262 38.224 38.487 -0.001 0.000 0.972 20 N HN 0.157 nan 8.380 nan 0.000 0.456 21 S N -1.684 114.016 115.700 -0.001 0.000 2.749 21 S HA 0.189 4.657 4.470 -0.003 0.000 0.246 21 S C 1.272 175.872 174.600 -0.001 0.000 1.023 21 S CA -0.473 57.727 58.200 -0.001 0.000 1.012 21 S CB -0.220 62.979 63.200 -0.001 0.000 0.942 21 S HN -0.054 nan 8.310 nan 0.000 0.531 22 V N 2.838 122.751 119.914 -0.001 0.000 2.380 22 V HA -0.185 3.933 4.120 -0.003 0.000 0.251 22 V C 1.600 177.693 176.094 -0.001 0.000 1.063 22 V CA 2.310 64.610 62.300 -0.001 0.000 1.055 22 V CB -0.865 30.958 31.823 -0.001 0.000 0.657 22 V HN 0.864 nan 8.190 nan 0.000 0.455 23 D N -1.663 118.737 120.400 -0.001 0.000 2.670 23 D HA 0.098 4.736 4.640 -0.003 0.000 0.255 23 D C 1.421 177.720 176.300 -0.001 0.000 1.286 23 D CA -0.317 53.683 54.000 -0.001 0.000 0.830 23 D CB -0.179 40.620 40.800 -0.001 0.000 1.065 23 D HN 0.188 nan 8.370 nan 0.000 0.486 24 I N 2.028 122.598 120.570 -0.001 0.000 2.335 24 I HA -0.197 3.971 4.170 -0.003 0.000 0.251 24 I C 0.886 177.002 176.117 -0.001 0.000 1.129 24 I CA 1.452 62.751 61.300 -0.001 0.000 1.402 24 I CB -0.303 37.696 38.000 -0.001 0.000 1.069 24 I HN 0.203 nan 8.210 nan 0.000 0.424 25 D N -0.266 120.133 120.400 -0.001 0.000 2.378 25 D HA -0.172 4.467 4.640 -0.003 0.000 0.227 25 D C 1.624 177.924 176.300 -0.001 0.000 1.012 25 D CA 0.405 54.405 54.000 -0.001 0.000 0.905 25 D CB -0.273 40.526 40.800 -0.001 0.000 0.895 25 D HN 0.237 nan 8.370 nan 0.000 0.532 26 R N -0.761 119.738 120.500 -0.001 0.000 2.549 26 R HA 0.266 4.605 4.340 -0.003 0.000 0.344 26 R C 0.022 176.322 176.300 -0.001 0.000 0.979 26 R CA -0.106 55.993 56.100 -0.001 0.000 1.140 26 R CB 0.672 30.972 30.300 -0.001 0.000 1.377 26 R HN 0.143 nan 8.270 nan 0.000 0.541 27 Q N -0.185 119.615 119.800 -0.001 0.000 2.215 27 Q HA 0.370 4.708 4.340 -0.003 0.000 0.256 27 Q C -0.129 175.870 176.000 -0.001 0.000 0.972 27 Q CA -0.642 55.160 55.803 -0.001 0.000 0.889 27 Q CB 1.804 30.542 28.738 -0.001 0.000 1.281 27 Q HN 0.169 nan 8.270 nan 0.000 0.456 28 S N -0.001 115.698 115.700 -0.000 0.000 2.580 28 S HA 0.015 4.484 4.470 -0.003 0.000 0.266 28 S C 0.872 175.472 174.600 -0.000 0.000 1.354 28 S CA -0.086 58.114 58.200 -0.000 0.000 1.008 28 S CB 0.743 63.943 63.200 -0.000 0.000 0.898 28 S HN 0.648 nan 8.310 nan 0.000 0.555 29 T N 1.286 115.839 114.554 -0.000 0.000 2.720 29 T HA -0.117 4.231 4.350 -0.003 0.000 0.268 29 T C 1.636 176.335 174.700 -0.001 0.000 1.037 29 T CA 1.418 63.518 62.100 -0.000 0.000 1.144 29 T CB -0.520 68.348 68.868 -0.000 0.000 0.864 29 T HN 0.487 nan 8.240 nan 0.000 0.444 30 L N 1.391 122.613 121.223 -0.000 0.000 2.056 30 L HA 0.030 4.368 4.340 -0.003 0.000 0.207 30 L C 2.420 179.289 176.870 -0.000 0.000 1.078 30 L CA 1.777 56.617 54.840 -0.000 0.000 0.749 30 L CB -0.684 41.375 42.059 -0.000 0.000 0.901 30 L HN 0.108 nan 8.230 nan 0.000 0.433 31 E N -0.201 119.999 120.200 -0.001 0.000 2.153 31 E HA -0.192 4.157 4.350 -0.003 0.000 0.194 31 E C 2.065 178.664 176.600 -0.001 0.000 0.988 31 E CA 1.597 57.996 56.400 -0.001 0.000 0.811 31 E CB -0.316 29.383 29.700 -0.001 0.000 0.746 31 E HN 0.616 nan 8.360 nan 0.000 0.466 32 I N 0.077 120.646 120.570 -0.001 0.000 2.163 32 I HA -0.225 3.943 4.170 -0.003 0.000 0.240 32 I C 2.362 178.478 176.117 -0.001 0.000 1.081 32 I CA 1.288 62.587 61.300 -0.001 0.000 1.353 32 I CB -0.471 37.528 38.000 -0.001 0.000 1.054 32 I HN 0.146 nan 8.210 nan 0.000 0.407 33 V N -0.852 119.062 119.914 -0.001 0.000 2.626 33 V HA -0.184 3.935 4.120 -0.003 0.000 0.252 33 V C 2.515 178.609 176.094 -0.001 0.000 1.067 33 V CA 1.499 63.799 62.300 -0.001 0.000 1.081 33 V CB -0.980 30.843 31.823 -0.001 0.000 0.686 33 V HN 0.336 nan 8.190 nan 0.000 0.468 34 R N -0.379 120.121 120.500 -0.001 0.000 2.075 34 R HA 0.039 4.377 4.340 -0.003 0.000 0.232 34 R C 1.323 177.622 176.300 -0.001 0.000 1.126 34 R CA 0.970 57.070 56.100 -0.001 0.000 0.963 34 R CB -0.309 29.991 30.300 -0.001 0.000 0.858 34 R HN 0.537 nan 8.270 nan 0.000 0.435 38 E N 1.199 121.399 120.200 -0.001 0.000 2.072 38 E HA -0.017 4.331 4.350 -0.003 0.000 0.191 38 E C 1.194 177.793 176.600 -0.001 0.000 0.985 38 E CA 1.400 57.800 56.400 -0.001 0.000 0.801 38 E CB 0.031 29.730 29.700 -0.001 0.000 0.750 38 E HN 0.345 nan 8.360 nan 0.000 0.452 39 E N 0.570 120.770 120.200 -0.001 0.000 2.106 39 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 39 E C 1.610 178.209 176.600 -0.002 0.000 0.984 39 E CA 0.979 57.378 56.400 -0.002 0.000 0.806 39 E CB -0.232 29.467 29.700 -0.002 0.000 0.750 39 E HN 0.343 nan 8.360 nan 0.000 0.458 40 D N 0.980 121.379 120.400 -0.002 0.000 2.144 40 D HA -0.121 4.517 4.640 -0.003 0.000 0.199 40 D C 1.670 177.970 176.300 -0.001 0.000 0.984 40 D CA 0.873 54.873 54.000 -0.002 0.000 0.834 40 D CB -0.103 40.696 40.800 -0.001 0.000 0.955 40 D HN 0.175 nan 8.370 nan 0.000 0.465 41 K N 0.119 120.519 120.400 -0.001 0.000 2.281 41 K HA -0.048 4.271 4.320 -0.003 0.000 0.203 41 K C 2.005 178.605 176.600 -0.000 0.000 1.046 41 K CA 0.417 56.704 56.287 -0.000 0.000 0.938 41 K CB 0.026 32.526 32.500 -0.000 0.000 0.737 41 K HN 0.214 nan 8.250 nan 0.000 0.458 42 L N 0.127 121.350 121.223 -0.001 0.000 2.341 42 L HA -0.083 4.255 4.340 -0.003 0.000 0.214 42 L C 2.060 178.929 176.870 -0.001 0.000 1.115 42 L CA 0.247 55.086 54.840 -0.001 0.000 0.820 42 L CB -0.198 41.860 42.059 -0.001 0.000 0.944 42 L HN -0.056 nan 8.230 nan 0.000 0.452 43 V N 0.495 120.408 119.914 -0.002 0.000 2.343 43 V HA -0.142 3.976 4.120 -0.003 0.000 0.247 43 V C -0.188 175.906 176.094 -0.001 0.000 1.051 43 V CA 1.828 64.126 62.300 -0.002 0.000 1.036 43 V CB -1.450 30.372 31.823 -0.003 0.000 0.654 43 V HN 0.336 nan 8.190 nan 0.000 0.451 44 P HA -0.075 nan 4.420 nan 0.000 0.219 44 P C 1.864 179.165 177.300 0.001 0.000 1.150 44 P CA 1.205 64.306 63.100 0.001 0.000 0.814 44 P CB -0.027 31.675 31.700 0.002 0.000 0.787 45 L N -1.207 120.016 121.223 0.001 0.000 2.093 45 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 45 L C 2.419 179.289 176.870 0.000 0.000 1.085 45 L CA 1.411 56.251 54.840 0.000 0.000 0.755 45 L CB -1.158 40.901 42.059 0.000 0.000 0.904 45 L HN -0.045 nan 8.230 nan 0.000 0.435 46 A N 0.249 123.068 122.820 -0.001 0.000 1.930 46 A HA -0.144 4.175 4.320 -0.003 0.000 0.217 46 A C 2.147 179.730 177.584 -0.001 0.000 1.175 46 A CA 1.202 53.238 52.037 -0.001 0.000 0.627 46 A CB -0.375 18.623 19.000 -0.002 0.000 0.815 46 A HN 0.260 nan 8.150 nan 0.000 0.443 47 I N 0.034 120.603 120.570 -0.001 0.000 2.353 47 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 47 I C 2.329 178.447 176.117 0.001 0.000 1.119 47 I CA 1.569 62.869 61.300 0.000 0.000 1.417 47 I CB -1.448 36.553 38.000 0.001 0.000 1.078 47 I HN 0.594 nan 8.210 nan 0.000 0.421 48 E N 1.263 121.464 120.200 0.002 0.000 2.097 48 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 48 E C 2.136 178.737 176.600 0.002 0.000 1.000 48 E CA 1.891 58.292 56.400 0.002 0.000 0.804 48 E CB 0.153 29.855 29.700 0.002 0.000 0.740 48 E HN 0.360 nan 8.360 nan 0.000 0.454 49 S N -0.522 115.178 115.700 0.001 0.000 2.442 49 S HA -0.122 4.347 4.470 -0.003 0.000 0.236 49 S C 1.688 176.288 174.600 0.000 0.000 1.007 49 S CA 0.996 59.196 58.200 0.000 0.000 0.965 49 S CB -0.012 63.187 63.200 -0.000 0.000 0.773 49 S HN 0.447 nan 8.310 nan 0.000 0.504 50 C N 1.101 120.401 119.300 0.000 0.000 2.791 50 C HA 0.370 4.828 4.460 -0.003 0.000 0.270 50 C C 2.146 177.137 174.990 0.001 0.000 1.257 50 C CA -0.615 58.404 59.018 0.000 0.000 1.699 50 C CB -1.533 26.207 27.740 -0.001 0.000 1.904 50 C HN 0.537 nan 8.230 nan 0.000 0.603 51 L N 1.822 123.047 121.223 0.002 0.000 2.051 51 L HA -0.169 4.169 4.340 -0.003 0.000 0.214 51 L C -0.313 176.558 176.870 0.003 0.000 1.076 51 L CA 1.983 56.825 54.840 0.003 0.000 0.758 51 L CB -1.816 40.245 42.059 0.004 0.000 0.890 51 L HN 0.233 nan 8.230 nan 0.000 0.433 52 P HA -0.169 nan 4.420 nan 0.000 0.216 52 P C 1.410 178.710 177.300 -0.000 0.000 1.153 52 P CA 1.147 64.248 63.100 0.000 0.000 0.848 52 P CB 0.087 31.787 31.700 -0.000 0.000 0.787 53 Q N -0.952 118.848 119.800 -0.000 0.000 2.123 53 Q HA -0.044 4.294 4.340 -0.003 0.000 0.199 53 Q C 2.134 178.134 176.000 0.000 0.000 0.966 53 Q CA 1.168 56.971 55.803 -0.001 0.000 0.845 53 Q CB -0.878 27.860 28.738 -0.000 0.000 0.907 53 Q HN 0.260 nan 8.270 nan 0.000 0.439 54 I N -0.373 120.198 120.570 0.002 0.000 2.226 54 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 54 I C 2.359 178.479 176.117 0.004 0.000 1.100 54 I CA 1.170 62.473 61.300 0.005 0.000 1.374 54 I CB -0.413 37.591 38.000 0.007 0.000 1.057 54 I HN 0.185 nan 8.210 nan 0.000 0.413 55 S N 1.079 116.780 115.700 0.003 0.000 2.370 55 S HA -0.203 4.265 4.470 -0.003 0.000 0.226 55 S C 2.040 176.638 174.600 -0.004 0.000 1.033 55 S CA 1.481 59.681 58.200 0.001 0.000 1.011 55 S CB -0.369 62.832 63.200 0.002 0.000 0.852 55 S HN 0.343 nan 8.310 nan 0.000 0.457 56 L N 1.967 123.187 121.223 -0.005 0.000 2.042 56 L HA 0.067 4.405 4.340 -0.003 0.000 0.210 56 L C 2.461 179.321 176.870 -0.016 0.000 1.076 56 L CA 2.229 57.063 54.840 -0.010 0.000 0.749 56 L CB -1.339 40.715 42.059 -0.008 0.000 0.893 56 L HN 0.317 nan 8.230 nan 0.000 0.432 57 A N -1.010 121.803 122.820 -0.013 0.000 1.908 57 A HA -0.167 4.152 4.320 -0.003 0.000 0.218 57 A C 2.271 179.835 177.584 -0.034 0.000 1.181 57 A CA 2.155 54.181 52.037 -0.019 0.000 0.627 57 A CB -1.191 17.807 19.000 -0.003 0.000 0.818 57 A HN 0.332 nan 8.150 nan 0.000 0.445 58 V N 0.225 120.127 119.914 -0.021 0.000 2.295 58 V HA -0.304 3.815 4.120 -0.003 0.000 0.246 58 V C 2.412 178.484 176.094 -0.036 0.000 1.049 58 V CA 2.367 64.653 62.300 -0.024 0.000 1.024 58 V CB -0.994 30.828 31.823 -0.002 0.000 0.648 58 V HN 0.665 nan 8.190 nan 0.000 0.447 59 E N -0.389 119.796 120.200 -0.025 0.000 2.070 59 E HA -0.275 4.073 4.350 -0.003 0.000 0.197 59 E C 2.362 178.936 176.600 -0.043 0.000 1.004 59 E CA 1.369 57.755 56.400 -0.024 0.000 0.805 59 E CB -0.220 29.470 29.700 -0.017 0.000 0.744 59 E HN 0.527 nan 8.360 nan 0.000 0.451 60 Q N 0.249 120.016 119.800 -0.055 0.000 2.167 60 Q HA -0.078 4.261 4.340 -0.003 0.000 0.202 60 Q C 2.261 178.182 176.000 -0.132 0.000 0.970 60 Q CA 0.939 56.698 55.803 -0.073 0.000 0.855 60 Q CB -0.083 28.619 28.738 -0.060 0.000 0.911 60 Q HN 0.417 nan 8.270 nan 0.000 0.438 61 I N -0.300 120.162 120.570 -0.179 0.000 2.286 61 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 61 I C 2.198 178.063 176.117 -0.419 0.000 1.104 61 I CA 0.541 61.614 61.300 -0.379 0.000 1.397 61 I CB -0.159 37.611 38.000 -0.384 0.000 1.072 61 I HN -0.050 nan 8.210 nan 0.000 0.417 62 V N 0.415 120.241 119.914 -0.147 0.000 2.343 62 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 62 V C 2.404 178.516 176.094 0.030 0.000 1.051 62 V CA 1.826 64.143 62.300 0.029 0.000 1.036 62 V CB -0.677 31.171 31.823 0.042 0.000 0.654 62 V HN 0.469 nan 8.190 nan 0.000 0.451 63 Q N -0.399 119.385 119.800 -0.027 0.000 2.084 63 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 63 Q C 2.446 178.434 176.000 -0.020 0.000 0.978 63 Q CA 1.758 57.552 55.803 -0.015 0.000 0.844 63 Q CB -0.405 28.315 28.738 -0.030 0.000 0.898 63 Q HN 0.678 nan 8.270 nan 0.000 0.426 64 A N 0.500 123.270 122.820 -0.082 0.000 1.902 64 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 64 A C 1.860 179.453 177.584 0.015 0.000 1.181 64 A CA 1.143 53.125 52.037 -0.091 0.000 0.623 64 A CB -0.980 17.901 19.000 -0.197 0.000 0.818 64 A HN 0.383 nan 8.150 nan 0.000 0.443 65 F N -0.025 119.899 119.950 -0.044 0.000 2.126 65 F HA -0.264 4.262 4.527 -0.002 0.000 0.299 65 F C 2.847 178.624 175.800 -0.038 0.000 1.096 65 F CA 1.360 59.333 58.000 -0.045 0.000 1.255 65 F CB -0.176 38.795 39.000 -0.050 0.000 0.997 65 F HN 0.326 nan 8.300 nan 0.000 0.479 66 Q N -0.539 119.363 119.800 0.169 0.000 2.364 66 Q HA -0.217 4.121 4.340 -0.003 0.000 0.207 66 Q C 1.604 177.632 176.000 0.047 0.000 0.970 66 Q CA 0.810 56.661 55.803 0.080 0.000 0.888 66 Q CB -0.154 28.617 28.738 0.054 0.000 0.951 66 Q HN 0.353 nan 8.270 nan 0.000 0.469 67 Q N -0.884 118.941 119.800 0.043 0.000 2.360 67 Q HA 0.103 4.441 4.340 -0.003 0.000 0.202 67 Q C 0.715 176.725 176.000 0.016 0.000 0.915 67 Q CA 0.691 56.503 55.803 0.015 0.000 0.943 67 Q CB 0.697 29.430 28.738 -0.008 0.000 1.064 67 Q HN 0.483 nan 8.270 nan 0.000 0.511 68 G N -1.454 107.372 108.800 0.044 0.000 2.157 68 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.239 68 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.239 68 G C 0.391 175.317 174.900 0.043 0.000 0.982 68 G CA -0.206 44.916 45.100 0.037 0.000 0.650 68 G HN 0.581 nan 8.290 nan 0.000 0.527 69 G N -0.727 108.107 108.800 0.057 0.000 2.547 69 G HA2 0.679 4.637 3.960 -0.003 0.000 0.291 69 G HA3 0.679 4.637 3.960 -0.003 0.000 0.291 69 G C 0.077 175.063 174.900 0.144 0.000 1.211 69 G CA -0.611 44.503 45.100 0.024 0.000 0.950 69 G HN 0.517 nan 8.290 nan 0.000 0.504 70 R N -1.189 119.358 120.500 0.079 0.000 2.873 70 R HA 0.523 4.862 4.340 -0.003 0.000 0.264 70 R C -0.858 175.487 176.300 0.075 0.000 1.026 70 R CA -0.907 55.304 56.100 0.186 0.000 1.002 70 R CB 2.094 32.457 30.300 0.105 0.000 1.174 70 R HN 0.323 nan 8.270 nan 0.000 0.488 71 L N 3.048 124.340 121.223 0.116 0.000 2.265 71 L HA 0.441 4.779 4.340 -0.003 0.000 0.289 71 L C -1.143 175.641 176.870 -0.143 0.000 1.033 71 L CA -0.682 54.096 54.840 -0.103 0.000 0.814 71 L CB 0.815 42.793 42.059 -0.135 0.000 1.203 71 L HN 0.459 nan 8.230 nan 0.000 0.423 72 I N 5.265 125.808 120.570 -0.045 0.000 2.378 72 I HA 0.314 4.482 4.170 -0.003 0.000 0.291 72 I C -0.500 175.654 176.117 0.061 0.000 0.992 72 I CA -0.467 60.839 61.300 0.009 0.000 1.154 72 I CB 1.283 39.413 38.000 0.217 0.000 1.315 72 I HN 0.465 nan 8.210 nan 0.000 0.448 73 Y N 6.305 126.655 120.300 0.084 0.000 2.360 73 Y HA 0.676 5.225 4.550 -0.001 0.000 0.337 73 Y C 0.506 176.442 175.900 0.059 0.000 1.039 73 Y CA -1.128 57.008 58.100 0.061 0.000 1.109 73 Y CB 2.258 40.755 38.460 0.061 0.000 1.201 73 Y HN 0.456 nan 8.280 nan 0.000 0.458 74 I N 0.154 120.855 120.570 0.219 0.000 2.647 74 I HA 1.062 5.230 4.170 -0.003 0.000 0.295 74 I C -0.425 175.792 176.117 0.167 0.000 1.078 74 I CA -0.670 60.745 61.300 0.191 0.000 1.048 74 I CB 2.415 40.506 38.000 0.152 0.000 1.239 74 I HN 0.693 nan 8.210 nan 0.000 0.421 75 G N 2.894 111.791 108.800 0.161 0.000 2.466 75 G HA2 0.696 4.654 3.960 -0.003 0.000 0.291 75 G HA3 0.696 4.654 3.960 -0.003 0.000 0.291 75 G C -2.096 172.773 174.900 -0.053 0.000 1.460 75 G CA -0.282 44.861 45.100 0.072 0.000 0.791 75 G HN 1.051 nan 8.290 nan 0.000 0.505 76 A N -0.843 121.925 122.820 -0.087 0.000 2.354 76 A HA 1.043 5.361 4.320 -0.003 0.000 0.321 76 A C 1.182 178.713 177.584 -0.089 0.000 1.125 76 A CA 0.693 52.633 52.037 -0.162 0.000 0.799 76 A CB 1.035 19.922 19.000 -0.188 0.000 1.293 76 A HN 2.794 nan 8.150 nan 0.000 0.452 77 G N 0.480 109.228 108.800 -0.087 0.000 2.652 77 G HA2 -0.331 3.627 3.960 -0.003 0.000 0.318 77 G HA3 -0.331 3.627 3.960 -0.003 0.000 0.318 77 G C 1.106 175.980 174.900 -0.044 0.000 1.295 77 G CA 1.257 46.325 45.100 -0.055 0.000 0.999 77 G HN 1.391 nan 8.290 nan 0.000 0.548 78 T N 0.783 115.317 114.554 -0.033 0.000 2.720 78 T HA -0.086 4.262 4.350 -0.003 0.000 0.268 78 T C 2.791 177.471 174.700 -0.033 0.000 1.037 78 T CA 2.345 64.428 62.100 -0.030 0.000 1.144 78 T CB -0.462 68.391 68.868 -0.024 0.000 0.864 78 T HN 0.526 nan 8.240 nan 0.000 0.444 79 S N 0.824 116.503 115.700 -0.034 0.000 2.368 79 S HA -0.049 4.419 4.470 -0.003 0.000 0.225 79 S C 2.437 177.014 174.600 -0.038 0.000 1.030 79 S CA 1.170 59.347 58.200 -0.039 0.000 0.999 79 S CB -0.832 62.351 63.200 -0.029 0.000 0.844 79 S HN 0.652 nan 8.310 nan 0.000 0.459 80 G N 1.509 110.290 108.800 -0.031 0.000 2.402 80 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.216 80 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.216 80 G C 1.470 176.366 174.900 -0.007 0.000 1.162 80 G CA 0.338 45.429 45.100 -0.015 0.000 0.777 80 G HN 0.398 nan 8.290 nan 0.000 0.539 81 R N -0.279 120.209 120.500 -0.021 0.000 2.120 81 R HA 0.098 4.436 4.340 -0.003 0.000 0.234 81 R C 2.536 178.832 176.300 -0.006 0.000 1.123 81 R CA 0.735 56.827 56.100 -0.014 0.000 0.975 81 R CB -0.361 29.924 30.300 -0.025 0.000 0.866 81 R HN 0.327 nan 8.270 nan 0.000 0.446 82 L N -0.720 120.488 121.223 -0.025 0.000 2.156 82 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 82 L C 2.495 179.338 176.870 -0.045 0.000 1.095 82 L CA 1.153 55.971 54.840 -0.036 0.000 0.770 82 L CB -0.570 41.453 42.059 -0.061 0.000 0.914 82 L HN 0.352 nan 8.230 nan 0.000 0.439 83 G N -0.547 108.220 108.800 -0.055 0.000 2.408 83 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.217 83 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.217 83 G C 1.594 176.623 174.900 0.215 0.000 1.150 83 G CA 0.704 45.794 45.100 -0.018 0.000 0.776 83 G HN 0.164 nan 8.290 nan 0.000 0.542 84 V N 0.710 120.700 119.914 0.127 0.000 2.358 84 V HA -0.076 4.042 4.120 -0.003 0.000 0.246 84 V C 2.678 178.835 176.094 0.105 0.000 1.047 84 V CA 1.285 63.655 62.300 0.117 0.000 1.035 84 V CB -0.339 31.521 31.823 0.062 0.000 0.658 84 V HN 0.352 nan 8.190 nan 0.000 0.452 85 L N 0.033 121.299 121.223 0.073 0.000 1.994 85 L HA -0.248 4.091 4.340 -0.003 0.000 0.208 85 L C 2.337 179.265 176.870 0.096 0.000 1.071 85 L CA 2.723 57.599 54.840 0.061 0.000 0.745 85 L CB -0.462 41.616 42.059 0.032 0.000 0.892 85 L HN 0.454 nan 8.230 nan 0.000 0.431 86 D N -0.616 119.859 120.400 0.125 0.000 2.117 86 D HA -0.182 4.456 4.640 -0.003 0.000 0.197 86 D C 2.133 178.584 176.300 0.251 0.000 0.987 86 D CA 1.412 55.526 54.000 0.189 0.000 0.829 86 D CB 0.142 41.066 40.800 0.207 0.000 0.961 86 D HN 0.403 nan 8.370 nan 0.000 0.460 87 A N 0.089 123.083 122.820 0.290 0.000 1.902 87 A HA -0.179 4.139 4.320 -0.003 0.000 0.217 87 A C 2.300 179.964 177.584 0.134 0.000 1.181 87 A CA 2.385 54.544 52.037 0.202 0.000 0.623 87 A CB -1.075 18.027 19.000 0.170 0.000 0.818 87 A HN 0.387 nan 8.150 nan 0.000 0.443 88 S N 0.095 115.862 115.700 0.112 0.000 2.442 88 S HA -0.171 4.297 4.470 -0.003 0.000 0.236 88 S C 1.351 175.989 174.600 0.063 0.000 1.007 88 S CA 1.472 59.716 58.200 0.074 0.000 0.965 88 S CB -0.445 62.789 63.200 0.056 0.000 0.773 88 S HN 0.705 nan 8.310 nan 0.000 0.504 89 E N -0.140 120.108 120.200 0.081 0.000 2.442 89 E HA 0.125 4.473 4.350 -0.003 0.000 0.195 89 E C 1.724 178.361 176.600 0.061 0.000 1.030 89 E CA 0.385 56.816 56.400 0.052 0.000 0.869 89 E CB -0.224 29.509 29.700 0.054 0.000 0.857 89 E HN 0.573 nan 8.360 nan 0.000 0.505 90 C N 1.062 120.452 119.300 0.151 0.000 2.476 90 C HA -0.029 4.429 4.460 -0.003 0.000 0.278 90 C C -0.336 174.757 174.990 0.173 0.000 1.274 90 C CA 0.407 59.591 59.018 0.275 0.000 1.713 90 C CB -1.173 26.730 27.740 0.271 0.000 2.039 90 C HN 0.330 nan 8.230 nan 0.000 0.484 91 P HA -0.082 nan 4.420 nan 0.000 0.215 91 P C -1.306 175.996 177.300 0.003 0.000 1.157 91 P CA 2.287 65.415 63.100 0.047 0.000 0.868 91 P CB -1.136 30.582 31.700 0.030 0.000 0.788 92 P HA -0.085 nan 4.420 nan 0.000 0.221 92 P C 1.037 178.257 177.300 -0.133 0.000 1.150 92 P CA 1.747 64.811 63.100 -0.060 0.000 0.800 92 P CB -0.397 31.273 31.700 -0.049 0.000 0.787 93 T N -1.228 113.178 114.554 -0.247 0.000 2.983 93 T HA 0.120 4.469 4.350 -0.003 0.000 0.250 93 T C 1.016 175.327 174.700 -0.648 0.000 1.037 93 T CA 0.948 62.720 62.100 -0.547 0.000 1.142 93 T CB -0.366 67.941 68.868 -0.935 0.000 0.876 93 T HN 0.081 nan 8.240 nan 0.000 0.455 94 F N 0.286 120.234 119.950 -0.004 0.000 2.661 94 F HA 0.443 4.967 4.527 -0.004 0.000 0.306 94 F C 1.705 177.489 175.800 -0.027 0.000 1.094 94 F CA -0.484 57.507 58.000 -0.014 0.000 1.254 94 F CB 0.249 39.234 39.000 -0.025 0.000 1.040 94 F HN 0.220 nan 8.300 nan 0.000 0.562 95 G N 1.643 110.489 108.800 0.077 0.000 2.187 95 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.261 95 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.261 95 G C 0.275 175.196 174.900 0.036 0.000 1.000 95 G CA 0.381 45.506 45.100 0.041 0.000 0.718 95 G HN 0.431 nan 8.290 nan 0.000 0.519 96 V N -1.973 117.972 119.914 0.051 0.000 3.036 96 V HA 0.838 4.957 4.120 -0.003 0.000 0.308 96 V C 1.169 177.259 176.094 -0.006 0.000 1.070 96 V CA -0.110 62.188 62.300 -0.002 0.000 1.056 96 V CB 1.417 33.211 31.823 -0.048 0.000 1.084 96 V HN 1.148 nan 8.190 nan 0.000 0.471 97 S N 1.180 116.863 115.700 -0.027 0.000 2.573 97 S HA 0.081 4.550 4.470 -0.003 0.000 0.277 97 S C 1.487 176.084 174.600 -0.004 0.000 1.346 97 S CA 0.281 58.472 58.200 -0.014 0.000 1.034 97 S CB 0.746 63.935 63.200 -0.020 0.000 0.879 97 S HN 1.469 nan 8.310 nan 0.000 0.528 98 T N 0.832 115.390 114.554 0.008 0.000 3.051 98 T HA 0.057 4.406 4.350 -0.003 0.000 0.269 98 T C 0.656 175.368 174.700 0.021 0.000 1.127 98 T CA 0.582 62.693 62.100 0.019 0.000 1.107 98 T CB -0.226 68.655 68.868 0.022 0.000 0.898 98 T HN 0.567 nan 8.240 nan 0.000 0.517 102 K N 2.605 122.961 120.400 -0.073 0.000 2.345 102 K HA 0.766 5.084 4.320 -0.003 0.000 0.255 102 K C 0.187 176.800 176.600 0.021 0.000 0.934 102 K CA -0.590 55.697 56.287 0.001 0.000 0.801 102 K CB 2.775 35.302 32.500 0.046 0.000 1.137 102 K HN 0.855 nan 8.250 nan 0.000 0.424 103 G N 3.339 112.204 108.800 0.108 0.000 2.370 103 G HA2 0.514 4.473 3.960 -0.003 0.000 0.317 103 G HA3 0.514 4.473 3.960 -0.003 0.000 0.317 103 G C -0.454 174.532 174.900 0.143 0.000 1.162 103 G CA -0.541 44.678 45.100 0.199 0.000 0.922 103 G HN 0.489 nan 8.290 nan 0.000 0.454 104 I N 2.598 123.261 120.570 0.155 0.000 2.377 104 I HA 0.433 4.601 4.170 -0.003 0.000 0.293 104 I C -0.375 175.811 176.117 0.116 0.000 0.987 104 I CA -0.761 60.616 61.300 0.129 0.000 1.185 104 I CB 2.084 40.168 38.000 0.141 0.000 1.341 104 I HN 0.330 nan 8.210 nan 0.000 0.455 105 I N 5.436 126.042 120.570 0.061 0.000 2.433 105 I HA 0.570 4.738 4.170 -0.003 0.000 0.292 105 I C 0.298 176.340 176.117 -0.126 0.000 1.001 105 I CA -0.554 60.731 61.300 -0.024 0.000 1.119 105 I CB 1.521 39.502 38.000 -0.031 0.000 1.289 105 I HN 0.693 nan 8.210 nan 0.000 0.438 106 A N 4.886 127.462 122.820 -0.406 0.000 2.548 106 A HA 0.454 4.772 4.320 -0.003 0.000 0.247 106 A C 1.167 178.564 177.584 -0.312 0.000 1.067 106 A CA 0.829 52.412 52.037 -0.757 0.000 0.757 106 A CB -0.405 17.809 19.000 -1.309 0.000 0.996 106 A HN 1.619 nan 8.150 nan 0.000 0.504 107 G N 1.252 109.951 108.800 -0.169 0.000 2.213 107 G HA2 0.303 4.261 3.960 -0.003 0.000 0.226 107 G HA3 0.303 4.261 3.960 -0.003 0.000 0.226 107 G C 1.600 176.487 174.900 -0.021 0.000 0.992 107 G CA 0.587 45.645 45.100 -0.070 0.000 0.632 107 G HN 3.122 nan 8.290 nan 0.000 0.511 108 G N -0.497 108.294 108.800 -0.016 0.000 2.698 108 G HA2 0.085 4.044 3.960 -0.003 0.000 0.225 108 G HA3 0.085 4.044 3.960 -0.003 0.000 0.225 108 G C 0.477 175.377 174.900 0.001 0.000 1.345 108 G CA 0.629 45.734 45.100 0.009 0.000 0.871 108 G HN 0.715 nan 8.290 nan 0.000 0.540 109 E N -0.911 119.294 120.200 0.009 0.000 2.171 109 E HA -0.164 4.184 4.350 -0.003 0.000 0.197 109 E C 2.660 179.249 176.600 -0.017 0.000 0.997 109 E CA 1.659 58.058 56.400 -0.002 0.000 0.810 109 E CB -0.567 29.137 29.700 0.007 0.000 0.738 109 E HN 0.570 nan 8.360 nan 0.000 0.467 110 C N 0.698 120.006 119.300 0.013 0.000 2.411 110 C HA -0.079 4.379 4.460 -0.003 0.000 0.279 110 C C 2.712 177.693 174.990 -0.015 0.000 1.288 110 C CA 0.681 59.729 59.018 0.050 0.000 1.764 110 C CB -1.102 26.719 27.740 0.135 0.000 1.974 110 C HN 0.454 nan 8.230 nan 0.000 0.498 111 A N 0.121 122.932 122.820 -0.015 0.000 2.121 111 A HA -0.036 4.282 4.320 -0.003 0.000 0.218 111 A C 1.923 179.454 177.584 -0.089 0.000 1.154 111 A CA 1.084 53.099 52.037 -0.036 0.000 0.679 111 A CB -0.559 18.410 19.000 -0.051 0.000 0.795 111 A HN 0.652 nan 8.150 nan 0.000 0.458 112 I N -1.222 119.282 120.570 -0.111 0.000 2.252 112 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 112 I C 2.700 178.717 176.117 -0.165 0.000 1.102 112 I CA 1.030 62.265 61.300 -0.109 0.000 1.385 112 I CB -0.204 37.747 38.000 -0.082 0.000 1.064 112 I HN 0.236 nan 8.210 nan 0.000 0.414 113 R N -0.020 120.284 120.500 -0.327 0.000 2.128 113 R HA 0.090 4.428 4.340 -0.003 0.000 0.211 113 R C 0.072 176.148 176.300 -0.374 0.000 1.067 113 R CA 0.687 56.536 56.100 -0.418 0.000 1.010 113 R CB -0.072 29.846 30.300 -0.635 0.000 0.922 113 R HN 0.506 nan 8.270 nan 0.000 0.457 114 H N -2.443 116.618 119.070 -0.015 0.000 3.008 114 H HA 0.506 5.060 4.556 -0.003 0.000 0.354 114 H C -2.837 172.477 175.328 -0.024 0.000 1.252 114 H CA -2.947 53.091 56.048 -0.017 0.000 1.117 114 H CB -0.017 29.737 29.762 -0.014 0.000 1.857 114 H HN -0.269 nan 8.280 nan 0.000 0.547 115 P HA 0.130 nan 4.420 nan 0.000 0.268 115 P C -0.660 176.673 177.300 0.055 0.000 1.205 115 P CA -0.321 62.812 63.100 0.056 0.000 0.771 115 P CB 0.672 32.389 31.700 0.028 0.000 0.858 116 V N 3.197 123.122 119.914 0.019 0.000 2.350 116 V HA 0.138 4.257 4.120 -0.003 0.000 0.285 116 V C 0.454 176.542 176.094 -0.010 0.000 1.014 116 V CA -0.827 61.478 62.300 0.008 0.000 0.831 116 V CB 1.032 32.855 31.823 0.001 0.000 1.000 116 V HN 0.494 nan 8.190 nan 0.000 0.433 117 E N 3.277 123.471 120.200 -0.009 0.000 2.966 117 E HA -0.041 4.308 4.350 -0.003 0.000 0.254 117 E C 1.430 178.024 176.600 -0.009 0.000 0.923 117 E CA 1.402 57.796 56.400 -0.010 0.000 0.960 117 E CB 0.423 30.116 29.700 -0.010 0.000 0.901 117 E HN 1.138 nan 8.360 nan 0.000 0.525 118 G N 3.566 112.361 108.800 -0.009 0.000 2.180 118 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.263 118 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.263 118 G C 1.130 176.026 174.900 -0.006 0.000 0.989 118 G CA 1.172 46.270 45.100 -0.004 0.000 0.692 118 G HN 0.710 nan 8.290 nan 0.000 0.526 119 A N 0.730 123.532 122.820 -0.031 0.000 1.908 119 A HA 0.040 4.359 4.320 -0.003 0.000 0.218 119 A C 2.106 179.634 177.584 -0.093 0.000 1.181 119 A CA 2.118 54.114 52.037 -0.068 0.000 0.627 119 A CB -0.366 18.564 19.000 -0.117 0.000 0.818 119 A HN 1.167 nan 8.150 nan 0.000 0.445 120 E N -0.854 119.298 120.200 -0.080 0.000 2.511 120 E HA -0.076 4.272 4.350 -0.003 0.000 0.196 120 E C 0.056 176.701 176.600 0.074 0.000 1.066 120 E CA 0.886 57.264 56.400 -0.036 0.000 0.871 120 E CB -0.069 29.608 29.700 -0.039 0.000 0.863 120 E HN 0.501 nan 8.360 nan 0.000 0.520 121 D N 0.625 121.060 120.400 0.059 0.000 2.407 121 D HA -0.018 4.620 4.640 -0.003 0.000 0.208 121 D C -0.031 176.315 176.300 0.078 0.000 1.083 121 D CA -0.009 54.028 54.000 0.063 0.000 0.844 121 D CB 0.024 40.844 40.800 0.032 0.000 0.967 121 D HN 0.067 nan 8.370 nan 0.000 0.506 122 N N 1.849 120.619 118.700 0.117 0.000 2.421 122 N HA -0.022 4.716 4.740 -0.003 0.000 0.260 122 N C 1.138 176.715 175.510 0.112 0.000 1.173 122 N CA 0.269 53.386 53.050 0.112 0.000 0.960 122 N CB 0.814 39.377 38.487 0.127 0.000 1.273 122 N HN -0.011 nan 8.380 nan 0.000 0.497 123 T N 0.386 114.958 114.554 0.029 0.000 3.085 123 T HA 0.066 4.414 4.350 -0.003 0.000 0.263 123 T C 1.282 175.927 174.700 -0.091 0.000 1.127 123 T CA 0.822 62.897 62.100 -0.041 0.000 1.103 123 T CB 0.214 69.063 68.868 -0.032 0.000 0.921 123 T HN 0.362 nan 8.240 nan 0.000 0.510 124 K N 0.749 121.117 120.400 -0.054 0.000 2.242 124 K HA 0.421 4.740 4.320 -0.003 0.000 0.200 124 K C 2.697 179.246 176.600 -0.085 0.000 1.050 124 K CA 0.630 56.870 56.287 -0.079 0.000 0.981 124 K CB -0.113 32.361 32.500 -0.044 0.000 0.795 124 K HN 0.353 nan 8.250 nan 0.000 0.477 125 A N 1.280 124.089 122.820 -0.019 0.000 1.933 125 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 125 A C 2.247 179.814 177.584 -0.027 0.000 1.175 125 A CA 1.254 53.312 52.037 0.035 0.000 0.628 125 A CB -0.688 18.409 19.000 0.161 0.000 0.814 125 A HN 0.131 nan 8.150 nan 0.000 0.444 126 V N -0.484 119.286 119.914 -0.240 0.000 2.407 126 V HA -0.192 3.926 4.120 -0.003 0.000 0.248 126 V C 2.351 178.230 176.094 -0.359 0.000 1.055 126 V CA 2.098 64.082 62.300 -0.526 0.000 1.049 126 V CB -0.482 30.704 31.823 -1.062 0.000 0.662 126 V HN 0.472 nan 8.190 nan 0.000 0.455 127 L N 0.694 121.691 121.223 -0.377 0.000 2.056 127 L HA -0.111 4.227 4.340 -0.003 0.000 0.207 127 L C 2.329 179.025 176.870 -0.291 0.000 1.078 127 L CA 1.920 56.448 54.840 -0.521 0.000 0.749 127 L CB -1.133 40.582 42.059 -0.574 0.000 0.901 127 L HN 0.378 nan 8.230 nan 0.000 0.433 128 N N -0.332 118.270 118.700 -0.162 0.000 2.142 128 N HA -0.166 4.573 4.740 -0.003 0.000 0.186 128 N C 1.397 176.896 175.510 -0.020 0.000 1.023 128 N CA 1.402 54.413 53.050 -0.065 0.000 0.852 128 N CB -0.306 38.164 38.487 -0.028 0.000 0.998 128 N HN 0.357 nan 8.380 nan 0.000 0.424 129 D N 1.074 121.464 120.400 -0.015 0.000 2.117 129 D HA -0.074 4.564 4.640 -0.003 0.000 0.197 129 D C 2.166 178.489 176.300 0.038 0.000 0.987 129 D CA 0.558 54.580 54.000 0.035 0.000 0.829 129 D CB -0.210 40.642 40.800 0.087 0.000 0.961 129 D HN 0.259 nan 8.370 nan 0.000 0.460 130 L N 0.328 121.545 121.223 -0.010 0.000 2.131 130 L HA -0.104 4.234 4.340 -0.003 0.000 0.206 130 L C 2.447 179.425 176.870 0.181 0.000 1.087 130 L CA 0.796 55.674 54.840 0.064 0.000 0.767 130 L CB -0.290 41.755 42.059 -0.023 0.000 0.917 130 L HN -0.042 nan 8.230 nan 0.000 0.441 131 Q N -0.256 119.619 119.800 0.125 0.000 2.167 131 Q HA -0.147 4.191 4.340 -0.003 0.000 0.202 131 Q C 2.432 178.536 176.000 0.174 0.000 0.970 131 Q CA 1.649 57.558 55.803 0.177 0.000 0.855 131 Q CB -0.082 28.724 28.738 0.113 0.000 0.911 131 Q HN 0.592 nan 8.270 nan 0.000 0.438 132 S N 1.221 116.993 115.700 0.120 0.000 2.399 132 S HA -0.137 4.331 4.470 -0.003 0.000 0.231 132 S C 1.840 176.518 174.600 0.131 0.000 1.022 132 S CA 1.145 59.409 58.200 0.106 0.000 0.983 132 S CB -0.566 62.679 63.200 0.076 0.000 0.803 132 S HN 0.574 nan 8.310 nan 0.000 0.480 133 I N -2.455 118.210 120.570 0.159 0.000 3.861 133 I HA 0.439 4.607 4.170 -0.003 0.000 0.329 133 I C 0.473 176.731 176.117 0.234 0.000 1.321 133 I CA -0.323 61.079 61.300 0.170 0.000 1.126 133 I CB -0.970 37.126 38.000 0.159 0.000 1.018 133 I HN 0.179 nan 8.210 nan 0.000 0.407 134 H N 1.284 120.427 119.070 0.120 0.000 2.604 134 H HA -0.272 4.283 4.556 -0.003 0.000 0.321 134 H C -0.228 175.170 175.328 0.117 0.000 1.132 134 H CA -0.233 55.881 56.048 0.109 0.000 1.129 134 H CB -1.859 27.937 29.762 0.056 0.000 1.526 134 H HN 0.632 nan 8.280 nan 0.000 0.415 135 F N 1.210 121.136 119.950 -0.039 0.000 2.607 135 F HA 0.288 4.814 4.527 -0.001 0.000 0.374 135 F C 0.767 176.452 175.800 -0.191 0.000 1.104 135 F CA 1.088 59.051 58.000 -0.062 0.000 1.296 135 F CB 0.368 39.384 39.000 0.028 0.000 1.085 135 F HN 0.405 nan 8.300 nan 0.000 0.584 136 S N 4.535 119.672 115.700 -0.938 0.000 2.697 136 S HA 0.355 4.823 4.470 -0.003 0.000 0.289 136 S C 0.295 174.479 174.600 -0.692 0.000 1.149 136 S CA -0.460 57.357 58.200 -0.639 0.000 0.850 136 S CB 1.725 64.664 63.200 -0.435 0.000 1.151 136 S HN 0.756 nan 8.310 nan 0.000 0.491 137 K N 0.450 120.629 120.400 -0.367 0.000 2.442 137 K HA -0.051 4.267 4.320 -0.003 0.000 0.198 137 K C 0.649 177.105 176.600 -0.240 0.000 1.044 137 K CA 1.692 57.828 56.287 -0.251 0.000 0.948 137 K CB -0.770 31.638 32.500 -0.153 0.000 0.762 137 K HN 0.573 nan 8.250 nan 0.000 0.472 138 N N 0.775 119.312 118.700 -0.272 0.000 2.446 138 N HA -0.016 4.723 4.740 -0.003 0.000 0.179 138 N C -0.327 175.048 175.510 -0.224 0.000 1.054 138 N CA 0.404 53.335 53.050 -0.197 0.000 0.905 138 N CB 0.203 38.602 38.487 -0.147 0.000 0.973 138 N HN 0.227 nan 8.380 nan 0.000 0.448 139 D N -0.012 120.158 120.400 -0.384 0.000 2.387 139 D HA 0.253 4.891 4.640 -0.003 0.000 0.251 139 D C -0.228 175.962 176.300 -0.183 0.000 1.141 139 D CA -0.262 53.540 54.000 -0.331 0.000 0.987 139 D CB 1.790 42.260 40.800 -0.549 0.000 1.116 139 D HN -0.281 nan 8.370 nan 0.000 0.491 140 V N 1.375 121.264 119.914 -0.040 0.000 2.495 140 V HA 0.294 4.412 4.120 -0.003 0.000 0.298 140 V C -0.459 175.751 176.094 0.194 0.000 1.031 140 V CA -0.807 61.516 62.300 0.039 0.000 0.871 140 V CB 1.801 33.569 31.823 -0.091 0.000 0.988 140 V HN 0.269 nan 8.190 nan 0.000 0.432 141 L N 6.294 127.656 121.223 0.232 0.000 2.305 141 L HA 0.681 5.019 4.340 -0.003 0.000 0.284 141 L C -0.589 176.340 176.870 0.098 0.000 1.013 141 L CA -0.007 54.926 54.840 0.155 0.000 0.819 141 L CB 1.790 43.846 42.059 -0.006 0.000 1.227 141 L HN 0.440 nan 8.230 nan 0.000 0.417 142 V N 4.923 124.923 119.914 0.143 0.000 2.328 142 V HA 0.608 4.726 4.120 -0.003 0.000 0.278 142 V C 0.708 176.870 176.094 0.114 0.000 1.021 142 V CA -0.420 61.970 62.300 0.151 0.000 0.838 142 V CB 1.110 33.101 31.823 0.280 0.000 0.999 142 V HN 0.901 nan 8.190 nan 0.000 0.447 143 G N 5.523 114.357 108.800 0.057 0.000 2.320 143 G HA2 0.660 4.619 3.960 -0.003 0.000 0.300 143 G HA3 0.660 4.619 3.960 -0.003 0.000 0.300 143 G C -0.616 174.302 174.900 0.030 0.000 1.126 143 G CA -0.382 44.744 45.100 0.043 0.000 0.896 143 G HN 0.664 nan 8.290 nan 0.000 0.436 144 I N 1.819 122.406 120.570 0.027 0.000 2.355 144 I HA 0.610 4.778 4.170 -0.003 0.000 0.288 144 I C 0.143 176.264 176.117 0.006 0.000 0.999 144 I CA -0.553 60.744 61.300 -0.006 0.000 1.163 144 I CB 1.988 39.957 38.000 -0.051 0.000 1.316 144 I HN 0.552 nan 8.210 nan 0.000 0.454 145 A N 4.268 127.089 122.820 0.001 0.000 2.500 145 A HA 0.684 5.002 4.320 -0.003 0.000 0.288 145 A C 0.404 177.988 177.584 -0.002 0.000 1.045 145 A CA -0.123 51.916 52.037 0.005 0.000 0.830 145 A CB 1.114 20.126 19.000 0.021 0.000 1.337 145 A HN 0.833 nan 8.150 nan 0.000 0.400 146 A N 1.731 124.547 122.820 -0.007 0.000 1.908 146 A HA -0.074 4.244 4.320 -0.003 0.000 0.218 146 A C 2.423 180.005 177.584 -0.003 0.000 1.181 146 A CA 2.803 54.836 52.037 -0.007 0.000 0.627 146 A CB -0.739 18.256 19.000 -0.009 0.000 0.818 146 A HN 2.043 nan 8.150 nan 0.000 0.445 147 S N -1.659 114.041 115.700 -0.000 0.000 2.423 147 S HA 0.249 4.717 4.470 -0.003 0.000 0.231 147 S C 1.711 176.313 174.600 0.004 0.000 1.014 147 S CA 1.406 59.607 58.200 0.002 0.000 0.965 147 S CB -0.723 62.480 63.200 0.004 0.000 0.785 147 S HN 2.043 nan 8.310 nan 0.000 0.495 148 G N 1.926 110.730 108.800 0.006 0.000 2.162 148 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.260 148 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.260 148 G C 0.626 175.533 174.900 0.010 0.000 0.976 148 G CA 0.529 45.634 45.100 0.007 0.000 0.655 148 G HN 0.950 nan 8.290 nan 0.000 0.533 149 R N -0.780 119.728 120.500 0.013 0.000 2.590 149 R HA 0.376 4.714 4.340 -0.003 0.000 0.410 149 R C 0.278 176.592 176.300 0.023 0.000 1.010 149 R CA 0.305 56.414 56.100 0.015 0.000 1.155 149 R CB -1.107 29.199 30.300 0.011 0.000 1.455 149 R HN 0.139 nan 8.270 nan 0.000 0.567 150 T N 3.707 118.280 114.554 0.032 0.000 2.765 150 T HA 0.082 4.430 4.350 -0.003 0.000 0.284 150 T C -1.768 172.972 174.700 0.067 0.000 0.946 150 T CA -0.813 61.317 62.100 0.050 0.000 1.185 150 T CB 1.128 70.033 68.868 0.062 0.000 0.887 150 T HN 0.040 nan 8.240 nan 0.000 0.532 151 P HA -0.186 nan 4.420 nan 0.000 0.216 151 P C 1.220 178.566 177.300 0.076 0.000 1.157 151 P CA 0.935 64.069 63.100 0.056 0.000 0.880 151 P CB -0.030 31.700 31.700 0.051 0.000 0.791 152 Y N 0.184 120.474 120.300 -0.017 0.000 2.165 152 Y HA -0.219 4.329 4.550 -0.003 0.000 0.286 152 Y C 1.950 177.834 175.900 -0.025 0.000 1.155 152 Y CA 1.455 59.542 58.100 -0.023 0.000 1.164 152 Y CB -0.875 37.573 38.460 -0.020 0.000 0.978 152 Y HN -0.256 nan 8.280 nan 0.000 0.513 153 V N 0.233 120.248 119.914 0.168 0.000 2.407 153 V HA -0.262 3.857 4.120 -0.003 0.000 0.245 153 V C 2.373 178.456 176.094 -0.019 0.000 1.041 153 V CA 1.788 64.129 62.300 0.069 0.000 1.040 153 V CB -0.577 31.310 31.823 0.107 0.000 0.671 153 V HN 0.425 nan 8.190 nan 0.000 0.455 154 I N 0.907 121.475 120.570 -0.002 0.000 2.163 154 I HA -0.288 3.880 4.170 -0.003 0.000 0.243 154 I C 2.696 178.789 176.117 -0.040 0.000 1.085 154 I CA 1.763 63.054 61.300 -0.013 0.000 1.347 154 I CB -0.582 37.418 38.000 -0.001 0.000 1.044 154 I HN 0.308 nan 8.210 nan 0.000 0.408 155 A N 0.783 123.561 122.820 -0.070 0.000 1.933 155 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 155 A C 2.413 179.927 177.584 -0.117 0.000 1.175 155 A CA 1.816 53.798 52.037 -0.092 0.000 0.628 155 A CB -1.316 17.605 19.000 -0.131 0.000 0.814 155 A HN 0.484 nan 8.150 nan 0.000 0.444 156 G N -0.167 108.516 108.800 -0.196 0.000 2.402 156 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.216 156 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.216 156 G C 1.544 176.379 174.900 -0.110 0.000 1.162 156 G CA 0.992 45.967 45.100 -0.210 0.000 0.777 156 G HN 0.428 nan 8.290 nan 0.000 0.539 157 L N -0.097 121.080 121.223 -0.077 0.000 2.093 157 L HA -0.104 4.234 4.340 -0.003 0.000 0.208 157 L C 3.172 180.033 176.870 -0.015 0.000 1.085 157 L CA 1.091 55.905 54.840 -0.043 0.000 0.755 157 L CB -0.433 41.612 42.059 -0.023 0.000 0.904 157 L HN 0.276 nan 8.230 nan 0.000 0.435 158 Q N -1.077 118.722 119.800 -0.001 0.000 2.050 158 Q HA -0.264 4.075 4.340 -0.003 0.000 0.202 158 Q C 2.155 178.186 176.000 0.052 0.000 0.980 158 Q CA 1.983 57.798 55.803 0.020 0.000 0.840 158 Q CB -0.365 28.385 28.738 0.021 0.000 0.898 158 Q HN 0.424 nan 8.270 nan 0.000 0.424 159 Y N 1.095 121.351 120.300 -0.074 0.000 2.097 159 Y HA -0.270 4.278 4.550 -0.003 0.000 0.282 159 Y C 2.265 178.152 175.900 -0.021 0.000 1.152 159 Y CA 1.458 59.522 58.100 -0.060 0.000 1.136 159 Y CB -0.599 37.800 38.460 -0.103 0.000 0.975 159 Y HN 0.091 nan 8.280 nan 0.000 0.498 160 A N 0.251 123.037 122.820 -0.056 0.000 1.908 160 A HA -0.252 4.067 4.320 -0.003 0.000 0.218 160 A C 2.339 179.925 177.584 0.004 0.000 1.181 160 A CA 2.090 54.119 52.037 -0.013 0.000 0.627 160 A CB -0.839 18.131 19.000 -0.051 0.000 0.818 160 A HN 0.545 nan 8.150 nan 0.000 0.445 161 K N -0.242 120.150 120.400 -0.014 0.000 2.026 161 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 161 K C 2.216 178.791 176.600 -0.041 0.000 1.048 161 K CA 1.657 57.936 56.287 -0.014 0.000 0.929 161 K CB -0.226 32.269 32.500 -0.008 0.000 0.713 161 K HN 0.414 nan 8.250 nan 0.000 0.439 162 S N 1.336 116.999 115.700 -0.062 0.000 2.383 162 S HA -0.113 4.356 4.470 -0.003 0.000 0.229 162 S C 1.807 176.337 174.600 -0.115 0.000 1.030 162 S CA 1.155 59.311 58.200 -0.073 0.000 1.002 162 S CB -0.227 62.938 63.200 -0.058 0.000 0.829 162 S HN 0.284 nan 8.310 nan 0.000 0.467 163 L N 0.258 121.365 121.223 -0.193 0.000 2.191 163 L HA -0.019 4.319 4.340 -0.003 0.000 0.212 163 L C 1.911 178.712 176.870 -0.115 0.000 1.103 163 L CA 0.994 55.715 54.840 -0.198 0.000 0.769 163 L CB -0.538 41.363 42.059 -0.263 0.000 0.908 163 L HN 0.600 nan 8.230 nan 0.000 0.438 164 G N -1.167 107.587 108.800 -0.077 0.000 2.175 164 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.182 164 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.182 164 G C 0.235 175.105 174.900 -0.050 0.000 1.003 164 G CA -0.160 44.904 45.100 -0.060 0.000 0.666 164 G HN 0.473 nan 8.290 nan 0.000 0.506 165 A N 0.069 122.876 122.820 -0.021 0.000 2.340 165 A HA 0.781 5.100 4.320 -0.003 0.000 0.268 165 A C 0.419 178.023 177.584 0.033 0.000 1.100 165 A CA -0.148 51.891 52.037 0.004 0.000 0.803 165 A CB 0.880 19.958 19.000 0.130 0.000 1.043 165 A HN 1.517 nan 8.150 nan 0.000 0.488 166 L N 2.317 123.548 121.223 0.012 0.000 2.455 166 L HA 0.440 4.778 4.340 -0.003 0.000 0.272 166 L C 0.633 177.530 176.870 0.045 0.000 1.174 166 L CA 0.906 55.752 54.840 0.009 0.000 0.869 166 L CB 0.610 42.656 42.059 -0.021 0.000 1.130 166 L HN 0.812 nan 8.230 nan 0.000 0.474 167 T N 3.427 117.999 114.554 0.031 0.000 2.887 167 T HA 0.751 5.099 4.350 -0.003 0.000 0.288 167 T C -0.323 174.391 174.700 0.022 0.000 1.021 167 T CA -0.671 61.450 62.100 0.036 0.000 1.000 167 T CB 1.339 70.221 68.868 0.023 0.000 1.034 167 T HN 0.471 nan 8.240 nan 0.000 0.467 168 I N 2.201 122.788 120.570 0.029 0.000 2.582 168 I HA 0.485 4.653 4.170 -0.003 0.000 0.292 168 I C -0.174 175.959 176.117 0.025 0.000 1.066 168 I CA -0.898 60.417 61.300 0.025 0.000 1.053 168 I CB 2.543 40.563 38.000 0.033 0.000 1.241 168 I HN 0.928 nan 8.210 nan 0.000 0.421 169 S N 6.531 122.240 115.700 0.015 0.000 2.482 169 S HA 0.779 5.247 4.470 -0.003 0.000 0.303 169 S C -0.794 173.809 174.600 0.005 0.000 1.091 169 S CA -0.694 57.512 58.200 0.011 0.000 1.057 169 S CB 1.722 64.926 63.200 0.007 0.000 1.031 169 S HN 0.469 nan 8.310 nan 0.000 0.485 170 I N 2.262 122.831 120.570 -0.000 0.000 2.439 170 I HA 0.696 4.864 4.170 -0.003 0.000 0.283 170 I C -0.049 176.062 176.117 -0.010 0.000 1.023 170 I CA -0.540 60.753 61.300 -0.010 0.000 1.100 170 I CB 1.361 39.344 38.000 -0.028 0.000 1.238 170 I HN 0.959 nan 8.210 nan 0.000 0.445 171 A N 3.591 126.407 122.820 -0.007 0.000 2.594 171 A HA 0.705 5.023 4.320 -0.003 0.000 0.291 171 A C -0.067 177.514 177.584 -0.006 0.000 1.105 171 A CA -0.421 51.613 52.037 -0.005 0.000 0.694 171 A CB 1.827 20.827 19.000 -0.001 0.000 1.291 171 A HN 0.507 nan 8.150 nan 0.000 0.410 172 S N 0.566 116.262 115.700 -0.005 0.000 2.539 172 S HA 0.170 4.638 4.470 -0.003 0.000 0.221 172 S C 0.174 174.772 174.600 -0.003 0.000 0.987 172 S CA -0.174 58.023 58.200 -0.005 0.000 0.929 172 S CB -0.148 63.048 63.200 -0.006 0.000 0.832 172 S HN 0.605 nan 8.310 nan 0.000 0.492 173 N N 3.073 121.771 118.700 -0.002 0.000 2.372 173 N HA 0.375 5.114 4.740 -0.003 0.000 0.291 173 N C -2.943 172.566 175.510 -0.001 0.000 1.024 173 N CA -1.427 51.623 53.050 -0.001 0.000 0.873 173 N CB 1.488 39.975 38.487 -0.000 0.000 1.206 173 N HN 0.093 nan 8.380 nan 0.000 0.486 174 P HA 0.102 nan 4.420 nan 0.000 0.271 174 P C -0.546 176.754 177.300 0.000 0.000 1.218 174 P CA -0.060 63.040 63.100 -0.000 0.000 0.780 174 P CB 0.844 32.543 31.700 -0.001 0.000 0.901 175 K N -0.460 119.940 120.400 0.000 0.000 3.278 175 K HA -0.117 4.202 4.320 -0.003 0.000 0.270 175 K C 0.487 177.088 176.600 0.001 0.000 0.955 175 K CA 0.476 56.763 56.287 0.000 0.000 0.723 175 K CB -1.878 30.622 32.500 0.000 0.000 1.382 175 K HN 0.735 nan 8.250 nan 0.000 0.461 176 S N -0.646 115.054 115.700 0.001 0.000 2.645 176 S HA 0.248 4.716 4.470 -0.003 0.000 0.266 176 S C 0.503 175.105 174.600 0.003 0.000 1.258 176 S CA -1.030 57.172 58.200 0.002 0.000 0.990 176 S CB 2.006 65.208 63.200 0.003 0.000 0.967 176 S HN 0.352 nan 8.310 nan 0.000 0.556 180 E N 0.300 120.500 120.200 0.001 0.000 2.208 180 E HA 0.039 4.387 4.350 -0.003 0.000 0.193 180 E C 1.513 178.113 176.600 0.000 0.000 0.988 180 E CA 1.383 57.783 56.400 0.001 0.000 0.828 180 E CB -0.090 29.610 29.700 0.001 0.000 0.763 180 E HN 0.729 nan 8.360 nan 0.000 0.478 181 I N 0.632 121.202 120.570 0.001 0.000 2.494 181 I HA 0.057 4.226 4.170 -0.003 0.000 0.250 181 I C 1.192 177.309 176.117 0.000 0.000 1.112 181 I CA 0.075 61.375 61.300 -0.000 0.000 1.438 181 I CB -0.113 37.887 38.000 -0.000 0.000 1.111 181 I HN 0.031 nan 8.210 nan 0.000 0.431 182 A N 1.199 124.020 122.820 0.001 0.000 2.466 182 A HA -0.056 4.263 4.320 -0.003 0.000 0.238 182 A C 0.879 178.464 177.584 0.002 0.000 1.074 182 A CA 0.085 52.124 52.037 0.003 0.000 0.774 182 A CB 0.095 19.098 19.000 0.005 0.000 1.015 182 A HN 0.272 nan 8.150 nan 0.000 0.498 183 D N 0.366 120.767 120.400 0.002 0.000 2.123 183 D HA 0.006 4.644 4.640 -0.003 0.000 0.200 183 D C 0.281 176.580 176.300 -0.002 0.000 0.976 183 D CA 1.521 55.520 54.000 -0.001 0.000 0.831 183 D CB 0.038 40.837 40.800 -0.003 0.000 0.974 183 D HN 0.540 nan 8.370 nan 0.000 0.469 184 I N 0.724 121.294 120.570 0.000 0.000 2.389 184 I HA 0.360 4.528 4.170 -0.003 0.000 0.288 184 I C -0.554 175.564 176.117 0.002 0.000 0.999 184 I CA -0.789 60.511 61.300 -0.000 0.000 1.129 184 I CB 2.136 40.135 38.000 -0.002 0.000 1.288 184 I HN -0.213 nan 8.210 nan 0.000 0.444 185 A N 7.989 130.810 122.820 0.001 0.000 2.258 185 A HA 0.718 5.036 4.320 -0.003 0.000 0.316 185 A C -0.490 177.095 177.584 0.001 0.000 1.279 185 A CA -0.395 51.643 52.037 0.001 0.000 0.876 185 A CB 0.279 19.280 19.000 0.001 0.000 1.170 185 A HN 0.702 nan 8.150 nan 0.000 0.520 186 I N 2.634 123.204 120.570 0.001 0.000 2.297 186 I HA 0.205 4.373 4.170 -0.003 0.000 0.291 186 I C -0.176 175.940 176.117 -0.003 0.000 1.033 186 I CA 0.110 61.410 61.300 -0.001 0.000 1.253 186 I CB 1.188 39.187 38.000 -0.001 0.000 1.396 186 I HN 0.655 nan 8.210 nan 0.000 0.476 187 E N 5.047 125.245 120.200 -0.003 0.000 2.149 187 E HA 0.191 4.539 4.350 -0.003 0.000 0.255 187 E C -0.386 176.212 176.600 -0.004 0.000 0.888 187 E CA -0.515 55.883 56.400 -0.003 0.000 0.742 187 E CB 1.142 30.841 29.700 -0.002 0.000 1.164 187 E HN 0.544 nan 8.360 nan 0.000 0.422 188 T N 0.684 115.235 114.554 -0.005 0.000 3.162 188 T HA 0.235 4.583 4.350 -0.003 0.000 0.316 188 T C 0.480 175.177 174.700 -0.005 0.000 1.182 188 T CA -0.771 61.325 62.100 -0.006 0.000 1.015 188 T CB -0.309 68.554 68.868 -0.009 0.000 1.089 188 T HN 0.246 nan 8.240 nan 0.000 0.646 189 I N 5.327 125.895 120.570 -0.004 0.000 2.357 189 I HA 0.042 4.211 4.170 -0.003 0.000 0.300 189 I C 1.582 177.697 176.117 -0.003 0.000 1.159 189 I CA -0.503 60.795 61.300 -0.003 0.000 1.339 189 I CB -0.378 37.621 38.000 -0.002 0.000 1.458 189 I HN 0.625 nan 8.210 nan 0.000 0.577 190 V N 3.134 123.046 119.914 -0.004 0.000 3.608 190 V HA 0.530 4.648 4.120 -0.003 0.000 0.269 190 V C 0.987 177.079 176.094 -0.003 0.000 1.245 190 V CA 0.419 62.717 62.300 -0.004 0.000 1.138 190 V CB -0.787 31.033 31.823 -0.005 0.000 0.841 190 V HN 0.912 nan 8.190 nan 0.000 0.451 191 G N 0.516 109.314 108.800 -0.003 0.000 2.795 191 G HA2 -0.109 3.849 3.960 -0.003 0.000 0.664 191 G HA3 -0.109 3.849 3.960 -0.003 0.000 0.664 191 G C -2.807 172.091 174.900 -0.003 0.000 1.381 191 G CA -0.519 44.579 45.100 -0.002 0.000 0.853 191 G HN 0.479 nan 8.290 nan 0.000 0.545 192 P HA 0.203 nan 4.420 nan 0.000 0.265 192 P C 0.158 177.456 177.300 -0.003 0.000 1.193 192 P CA 0.223 63.322 63.100 -0.002 0.000 0.765 192 P CB 0.501 32.200 31.700 -0.002 0.000 0.823 193 E N 2.100 122.298 120.200 -0.003 0.000 2.392 193 E HA 0.025 4.373 4.350 -0.003 0.000 0.259 193 E C 1.198 177.796 176.600 -0.003 0.000 1.108 193 E CA -0.408 55.991 56.400 -0.003 0.000 0.916 193 E CB 0.603 30.300 29.700 -0.004 0.000 0.989 193 E HN 0.327 nan 8.360 nan 0.000 0.432 194 I N 1.256 121.824 120.570 -0.003 0.000 2.286 194 I HA -0.143 4.025 4.170 -0.003 0.000 0.248 194 I C 0.962 177.077 176.117 -0.002 0.000 1.115 194 I CA 1.124 62.422 61.300 -0.002 0.000 1.392 194 I CB 0.164 38.162 38.000 -0.002 0.000 1.065 194 I HN 0.298 nan 8.210 nan 0.000 0.418 195 L N 1.091 122.312 121.223 -0.002 0.000 2.294 195 L HA 0.286 4.625 4.340 -0.003 0.000 0.283 195 L C -0.213 176.655 176.870 -0.002 0.000 1.015 195 L CA -0.571 54.268 54.840 -0.002 0.000 0.831 195 L CB 0.793 42.851 42.059 -0.002 0.000 1.217 195 L HN -0.017 nan 8.230 nan 0.000 0.420 196 T N 3.698 118.251 114.554 -0.002 0.000 2.800 196 T HA 0.116 4.464 4.350 -0.003 0.000 0.283 196 T C 1.167 175.866 174.700 -0.002 0.000 0.999 196 T CA 1.088 63.187 62.100 -0.002 0.000 1.176 196 T CB 0.362 69.229 68.868 -0.002 0.000 0.973 196 T HN 1.062 nan 8.240 nan 0.000 0.519 197 G N 2.981 111.779 108.800 -0.003 0.000 2.179 197 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.260 197 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.260 197 G C 0.630 175.527 174.900 -0.004 0.000 0.977 197 G CA 0.188 45.286 45.100 -0.003 0.000 0.641 197 G HN 0.875 nan 8.290 nan 0.000 0.533 198 S N 1.021 116.719 115.700 -0.004 0.000 4.120 198 S HA 0.480 4.948 4.470 -0.003 0.000 0.215 198 S C 1.744 176.340 174.600 -0.006 0.000 1.347 198 S CA 0.711 58.908 58.200 -0.005 0.000 0.889 198 S CB -0.262 62.935 63.200 -0.004 0.000 1.585 198 S HN 0.444 nan 8.310 nan 0.000 0.447 199 S N 3.237 118.932 115.700 -0.007 0.000 2.507 199 S HA -0.122 4.347 4.470 -0.003 0.000 0.235 199 S C 2.026 176.620 174.600 -0.011 0.000 0.988 199 S CA 0.660 58.855 58.200 -0.009 0.000 0.944 199 S CB -0.154 63.040 63.200 -0.009 0.000 0.762 199 S HN 0.893 nan 8.310 nan 0.000 0.526 200 R N 1.206 121.700 120.500 -0.010 0.000 2.241 200 R HA -0.011 4.328 4.340 -0.003 0.000 0.224 200 R C 1.416 177.710 176.300 -0.011 0.000 1.101 200 R CA 0.805 56.898 56.100 -0.012 0.000 0.995 200 R CB -0.612 29.682 30.300 -0.010 0.000 0.870 200 R HN 0.329 nan 8.270 nan 0.000 0.463 201 L N 0.905 122.123 121.223 -0.009 0.000 2.080 201 L HA 0.061 4.399 4.340 -0.003 0.000 0.209 201 L C 2.344 179.210 176.870 -0.008 0.000 1.178 201 L CA 0.498 55.334 54.840 -0.007 0.000 1.430 201 L CB -0.545 41.511 42.059 -0.006 0.000 1.236 201 L HN -0.003 nan 8.230 nan 0.000 0.736 202 K N 0.040 120.436 120.400 -0.007 0.000 2.063 202 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 202 K C 2.230 178.824 176.600 -0.009 0.000 1.048 202 K CA 1.756 58.039 56.287 -0.007 0.000 0.928 202 K CB -0.203 32.294 32.500 -0.006 0.000 0.713 202 K HN 0.215 nan 8.250 nan 0.000 0.442 203 S N 0.104 115.798 115.700 -0.010 0.000 2.383 203 S HA -0.077 4.391 4.470 -0.003 0.000 0.227 203 S C 2.006 176.595 174.600 -0.018 0.000 1.026 203 S CA 1.196 59.388 58.200 -0.013 0.000 0.981 203 S CB -0.269 62.923 63.200 -0.013 0.000 0.818 203 S HN 0.570 nan 8.310 nan 0.000 0.472 204 G N 1.192 109.982 108.800 -0.017 0.000 2.418 204 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.217 204 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.217 204 G C 1.465 176.353 174.900 -0.021 0.000 1.158 204 G CA 1.479 46.566 45.100 -0.021 0.000 0.771 204 G HN 0.471 nan 8.290 nan 0.000 0.545 205 T N 1.571 116.116 114.554 -0.015 0.000 2.746 205 T HA 0.017 4.366 4.350 -0.003 0.000 0.267 205 T C 2.801 177.493 174.700 -0.013 0.000 1.039 205 T CA 1.498 63.591 62.100 -0.012 0.000 1.142 205 T CB -0.327 68.537 68.868 -0.008 0.000 0.866 205 T HN 0.372 nan 8.240 nan 0.000 0.444 206 A N 1.229 124.040 122.820 -0.015 0.000 1.902 206 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 206 A C 2.270 179.840 177.584 -0.024 0.000 1.181 206 A CA 1.515 53.543 52.037 -0.015 0.000 0.623 206 A CB -0.610 18.382 19.000 -0.014 0.000 0.818 206 A HN 0.531 nan 8.150 nan 0.000 0.443 207 Q N -0.151 119.629 119.800 -0.033 0.000 2.079 207 Q HA -0.091 4.247 4.340 -0.003 0.000 0.200 207 Q C 1.391 177.353 176.000 -0.064 0.000 0.974 207 Q CA 1.217 56.987 55.803 -0.055 0.000 0.840 207 Q CB -0.168 28.532 28.738 -0.063 0.000 0.898 207 Q HN 0.653 nan 8.270 nan 0.000 0.430 211 L N 1.109 122.306 121.223 -0.043 0.000 2.042 211 L HA -0.085 4.253 4.340 -0.003 0.000 0.210 211 L C 1.371 178.281 176.870 0.067 0.000 1.076 211 L CA 1.480 56.291 54.840 -0.047 0.000 0.749 211 L CB -0.566 41.377 42.059 -0.195 0.000 0.893 211 L HN 0.453 nan 8.230 nan 0.000 0.432 215 T N -2.976 111.665 114.554 0.144 0.000 2.851 215 T HA -0.068 4.280 4.350 -0.003 0.000 0.262 215 T C 1.628 176.296 174.700 -0.054 0.000 1.043 215 T CA 1.720 63.880 62.100 0.101 0.000 1.140 215 T CB -0.459 68.530 68.868 0.203 0.000 0.872 215 T HN 0.115 nan 8.240 nan 0.000 0.446 216 T N 2.469 117.063 114.554 0.067 0.000 2.674 216 T HA 0.041 4.389 4.350 -0.003 0.000 0.265 216 T C 2.502 177.189 174.700 -0.021 0.000 1.039 216 T CA 1.471 63.624 62.100 0.087 0.000 1.150 216 T CB -0.911 68.067 68.868 0.183 0.000 0.864 216 T HN 0.565 nan 8.240 nan 0.000 0.427 217 A N 1.440 124.267 122.820 0.012 0.000 1.883 217 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 217 A C 1.918 179.490 177.584 -0.019 0.000 1.186 217 A CA 1.086 53.126 52.037 0.005 0.000 0.624 217 A CB -0.777 18.234 19.000 0.019 0.000 0.822 217 A HN 0.434 nan 8.150 nan 0.000 0.444 221 L N 1.689 122.906 121.223 -0.009 0.000 2.191 221 L HA -0.085 4.254 4.340 -0.003 0.000 0.212 221 L C 2.097 178.973 176.870 0.010 0.000 1.103 221 L CA 1.354 56.199 54.840 0.008 0.000 0.769 221 L CB -0.171 41.897 42.059 0.015 0.000 0.908 221 L HN 0.324 nan 8.230 nan 0.000 0.438 222 L N -0.562 120.657 121.223 -0.008 0.000 2.599 222 L HA 0.100 4.438 4.340 -0.003 0.000 0.230 222 L C 1.457 178.324 176.870 -0.006 0.000 1.141 222 L CA 0.607 55.440 54.840 -0.012 0.000 0.877 222 L CB -0.290 41.735 42.059 -0.056 0.000 1.009 222 L HN 0.497 nan 8.230 nan 0.000 0.447 223 G N -0.113 108.695 108.800 0.013 0.000 2.157 223 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.239 223 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.239 223 G C 0.459 175.397 174.900 0.062 0.000 0.982 223 G CA -0.160 44.965 45.100 0.041 0.000 0.650 223 G HN 0.178 nan 8.290 nan 0.000 0.527 224 K N 0.293 120.728 120.400 0.059 0.000 3.025 224 K HA 0.542 4.860 4.320 -0.003 0.000 0.260 224 K C 0.308 177.033 176.600 0.208 0.000 1.023 224 K CA 0.598 56.968 56.287 0.138 0.000 1.194 224 K CB -0.496 32.109 32.500 0.175 0.000 1.094 224 K HN 0.737 nan 8.250 nan 0.000 0.460 225 C N -0.860 118.535 119.300 0.158 0.000 3.289 225 C HA 0.519 4.977 4.460 -0.003 0.000 0.354 225 C C -2.319 172.790 174.990 0.199 0.000 1.201 225 C CA -1.122 57.998 59.018 0.170 0.000 1.199 225 C CB 0.505 28.338 27.740 0.156 0.000 1.511 225 C HN 0.501 nan 8.230 nan 0.000 0.506 226 Y N 4.045 124.372 120.300 0.044 0.000 2.331 226 Y HA 0.581 5.130 4.550 -0.002 0.000 0.326 226 Y C 0.418 176.335 175.900 0.028 0.000 1.020 226 Y CA 0.497 58.616 58.100 0.030 0.000 1.136 226 Y CB 0.769 39.243 38.460 0.023 0.000 1.157 226 Y HN 1.064 nan 8.280 nan 0.000 0.444 227 E N 1.956 121.898 120.200 -0.431 0.000 3.148 227 E HA -0.368 3.980 4.350 -0.003 0.000 0.342 227 E C -0.413 176.107 176.600 -0.133 0.000 1.461 227 E CA 1.786 57.973 56.400 -0.355 0.000 1.588 227 E CB -0.806 28.598 29.700 -0.493 0.000 1.798 227 E HN 0.794 nan 8.360 nan 0.000 0.512 228 N N 1.242 119.888 118.700 -0.090 0.000 2.401 228 N HA 0.291 5.029 4.740 -0.003 0.000 0.264 228 N C -0.357 175.158 175.510 0.009 0.000 1.238 228 N CA 0.007 53.045 53.050 -0.019 0.000 0.889 228 N CB 0.090 38.567 38.487 -0.016 0.000 1.196 228 N HN 0.191 nan 8.380 nan 0.000 0.511 232 D N 1.627 122.054 120.400 0.046 0.000 2.358 232 D HA 0.275 4.914 4.640 -0.003 0.000 0.224 232 D C 0.787 177.085 176.300 -0.003 0.000 1.123 232 D CA 0.605 54.626 54.000 0.035 0.000 0.833 232 D CB 1.731 42.581 40.800 0.083 0.000 0.946 232 D HN 0.447 nan 8.370 nan 0.000 0.505 233 V N 1.238 121.135 119.914 -0.028 0.000 2.788 233 V HA -0.090 4.028 4.120 -0.003 0.000 0.307 233 V C -0.006 176.065 176.094 -0.037 0.000 1.069 233 V CA 0.449 62.715 62.300 -0.057 0.000 1.173 233 V CB 0.848 32.638 31.823 -0.055 0.000 0.925 233 V HN 0.067 nan 8.190 nan 0.000 0.492 234 Q N 5.557 125.331 119.800 -0.043 0.000 2.431 234 Q HA 0.545 4.884 4.340 -0.003 0.000 0.249 234 Q C 0.010 175.994 176.000 -0.027 0.000 1.025 234 Q CA -0.298 55.488 55.803 -0.028 0.000 0.835 234 Q CB 1.425 30.149 28.738 -0.024 0.000 1.207 234 Q HN 0.989 nan 8.270 nan 0.000 0.490 235 A N 1.895 124.702 122.820 -0.021 0.000 2.476 235 A HA 0.181 4.499 4.320 -0.003 0.000 0.275 235 A C 0.823 178.398 177.584 -0.015 0.000 1.133 235 A CA 0.003 52.029 52.037 -0.019 0.000 0.797 235 A CB 0.000 18.991 19.000 -0.015 0.000 1.081 235 A HN 0.762 nan 8.150 nan 0.000 0.510 236 S N 1.450 117.140 115.700 -0.016 0.000 2.701 236 S HA 0.197 4.665 4.470 -0.003 0.000 0.242 236 S C 0.097 174.691 174.600 -0.010 0.000 1.025 236 S CA -0.099 58.094 58.200 -0.012 0.000 1.016 236 S CB -0.526 62.667 63.200 -0.012 0.000 0.977 236 S HN 0.938 nan 8.310 nan 0.000 0.546 237 N N -0.295 118.398 118.700 -0.011 0.000 2.927 237 N HA 0.224 4.962 4.740 -0.003 0.000 0.248 237 N C -0.396 175.108 175.510 -0.009 0.000 1.443 237 N CA -0.682 52.362 53.050 -0.010 0.000 0.870 237 N CB 0.654 39.135 38.487 -0.010 0.000 1.444 237 N HN -0.252 nan 8.380 nan 0.000 0.519 238 E N 0.947 121.143 120.200 -0.008 0.000 2.097 238 E HA -0.228 4.121 4.350 -0.003 0.000 0.196 238 E C 1.502 178.098 176.600 -0.008 0.000 1.000 238 E CA 1.504 57.900 56.400 -0.007 0.000 0.804 238 E CB -0.150 29.546 29.700 -0.005 0.000 0.740 238 E HN 0.623 nan 8.360 nan 0.000 0.454 239 K N 0.792 121.186 120.400 -0.009 0.000 1.991 239 K HA -0.137 4.181 4.320 -0.003 0.000 0.212 239 K C 2.378 178.970 176.600 -0.012 0.000 1.049 239 K CA 1.198 57.478 56.287 -0.010 0.000 0.932 239 K CB -0.254 32.239 32.500 -0.011 0.000 0.717 239 K HN 0.074 nan 8.250 nan 0.000 0.441 240 L N 0.816 122.029 121.223 -0.016 0.000 2.131 240 L HA -0.185 4.154 4.340 -0.003 0.000 0.210 240 L C 2.464 179.325 176.870 -0.015 0.000 1.092 240 L CA 1.394 56.222 54.840 -0.019 0.000 0.759 240 L CB -0.310 41.734 42.059 -0.025 0.000 0.903 240 L HN 0.227 nan 8.230 nan 0.000 0.435 241 K N 0.007 120.399 120.400 -0.012 0.000 2.097 241 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 241 K C 2.200 178.796 176.600 -0.007 0.000 1.050 241 K CA 1.207 57.489 56.287 -0.009 0.000 0.938 241 K CB -0.163 32.332 32.500 -0.008 0.000 0.718 241 K HN 0.260 nan 8.250 nan 0.000 0.442 242 A N 1.442 124.258 122.820 -0.007 0.000 2.014 242 A HA -0.109 4.209 4.320 -0.003 0.000 0.218 242 A C 2.051 179.633 177.584 -0.004 0.000 1.163 242 A CA 0.938 52.972 52.037 -0.005 0.000 0.652 242 A CB -0.295 18.703 19.000 -0.004 0.000 0.808 242 A HN 0.184 nan 8.150 nan 0.000 0.449 243 R N -0.294 120.202 120.500 -0.006 0.000 2.090 243 R HA -0.006 4.333 4.340 -0.003 0.000 0.228 243 R C 2.243 178.541 176.300 -0.002 0.000 1.110 243 R CA 1.231 57.328 56.100 -0.006 0.000 0.973 243 R CB -0.353 29.939 30.300 -0.012 0.000 0.869 243 R HN 0.394 nan 8.270 nan 0.000 0.440 244 A N 0.490 123.307 122.820 -0.005 0.000 1.908 244 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 244 A C 2.214 179.799 177.584 0.002 0.000 1.181 244 A CA 1.680 53.715 52.037 -0.002 0.000 0.627 244 A CB -0.547 18.450 19.000 -0.006 0.000 0.818 244 A HN 0.225 nan 8.150 nan 0.000 0.445 245 V N -0.208 119.706 119.914 0.000 0.000 2.358 245 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 245 V C 2.617 178.714 176.094 0.006 0.000 1.047 245 V CA 2.233 64.534 62.300 0.002 0.000 1.035 245 V CB -0.815 31.008 31.823 0.000 0.000 0.658 245 V HN 0.665 nan 8.190 nan 0.000 0.452 246 R N -0.185 120.319 120.500 0.006 0.000 2.081 246 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 246 R C 1.213 177.524 176.300 0.018 0.000 1.131 246 R CA 0.934 57.040 56.100 0.010 0.000 0.960 246 R CB -0.225 30.079 30.300 0.007 0.000 0.856 246 R HN 0.407 nan 8.270 nan 0.000 0.436 251 A N 1.361 124.246 122.820 0.108 0.000 1.897 251 A HA -0.002 4.316 4.320 -0.003 0.000 0.215 251 A C 1.199 178.860 177.584 0.128 0.000 1.181 251 A CA 1.839 53.989 52.037 0.189 0.000 0.620 251 A CB -0.110 19.006 19.000 0.194 0.000 0.821 251 A HN 0.357 nan 8.150 nan 0.000 0.443 252 T N -1.688 112.906 114.554 0.067 0.000 2.965 252 T HA 0.453 4.802 4.350 -0.003 0.000 0.306 252 T C -1.463 173.254 174.700 0.030 0.000 0.991 252 T CA -0.624 61.501 62.100 0.042 0.000 1.001 252 T CB 0.958 69.837 68.868 0.018 0.000 0.984 252 T HN 0.098 nan 8.240 nan 0.000 0.446 253 D N 2.869 123.286 120.400 0.029 0.000 2.612 253 D HA 0.216 4.854 4.640 -0.003 0.000 0.260 253 D C 1.168 177.476 176.300 0.014 0.000 1.315 253 D CA 0.369 54.382 54.000 0.021 0.000 1.376 253 D CB -0.865 39.946 40.800 0.018 0.000 1.147 253 D HN 0.855 nan 8.370 nan 0.000 0.521 254 C N 0.453 119.760 119.300 0.013 0.000 3.018 254 C HA 0.758 5.216 4.460 -0.003 0.000 0.393 254 C C -0.025 174.969 174.990 0.007 0.000 2.195 254 C CA -0.940 58.083 59.018 0.008 0.000 1.696 254 C CB 0.882 28.626 27.740 0.006 0.000 2.455 254 C HN 0.339 nan 8.230 nan 0.000 0.478 255 N N -1.154 117.549 118.700 0.005 0.000 2.571 255 N HA 0.494 5.232 4.740 -0.003 0.000 0.273 255 N C -1.298 174.214 175.510 0.003 0.000 1.340 255 N CA -0.799 52.254 53.050 0.004 0.000 0.789 255 N CB 1.036 39.525 38.487 0.003 0.000 1.514 255 N HN 0.636 nan 8.380 nan 0.000 0.499 306 V N 0.000 119.930 119.914 0.026 0.000 2.409 306 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 306 V CA 0.000 62.312 62.300 0.019 0.000 1.235 306 V CB 0.000 31.826 31.823 0.006 0.000 1.184 306 V HN 0.000 nan 8.190 nan 0.000 0.556