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 1upu_1_B DATA FIRST_RESID 21 DATA SEQUENCE QEESILQDII TRFPNVVLMK QTAQLRAMMT IIRDKETPKE EFVFYADRLI DATA SEQUENCE RLLIEEALNE LPFQKKEVTT PLDVSYHGVS FYSKICGVSI VRAGESMESG DATA SEQUENCE LRAVCRGVRI GKILIQRDET TAEPKLIYEK LPADIRERWV MLLDPMCATA DATA SEQUENCE GSVCKAIEVL LRLGVKEERI IFVNILAAPQ GIERVFKEYP KVRMVTAAVD DATA SEQUENCE ICLNSRYYIV PGIGDFGDRY FGTM 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 21 Q HA 0.000 nan 4.340 nan 0.000 0.214 21 Q C 0.000 176.014 176.000 0.023 0.000 1.003 21 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 21 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 22 E N 1.371 121.585 120.200 0.023 0.000 2.047 22 E HA -0.215 4.135 4.350 0.000 0.000 0.191 22 E C 1.519 178.135 176.600 0.026 0.000 0.987 22 E CA 1.664 58.080 56.400 0.026 0.000 0.799 22 E CB 0.111 29.825 29.700 0.023 0.000 0.752 22 E HN 0.227 nan 8.360 nan 0.000 0.449 23 E N 0.692 120.905 120.200 0.022 0.000 2.070 23 E HA -0.257 4.093 4.350 0.000 0.000 0.197 23 E C 2.014 178.627 176.600 0.022 0.000 1.004 23 E CA 2.154 58.566 56.400 0.020 0.000 0.805 23 E CB -0.421 29.288 29.700 0.016 0.000 0.744 23 E HN 0.239 nan 8.360 nan 0.000 0.451 24 S N -0.212 115.501 115.700 0.021 0.000 2.356 24 S HA -0.165 4.305 4.470 0.000 0.000 0.223 24 S C 2.129 176.747 174.600 0.030 0.000 1.032 24 S CA 1.444 59.657 58.200 0.022 0.000 1.005 24 S CB -0.606 62.605 63.200 0.019 0.000 0.867 24 S HN 0.416 nan 8.310 nan 0.000 0.449 25 I N 1.051 121.643 120.570 0.036 0.000 2.127 25 I HA -0.147 4.023 4.170 0.000 0.000 0.241 25 I C 2.471 178.623 176.117 0.058 0.000 1.075 25 I CA 0.845 62.175 61.300 0.050 0.000 1.334 25 I CB -0.533 37.498 38.000 0.052 0.000 1.040 25 I HN 0.300 nan 8.210 nan 0.000 0.405 26 L N 0.523 121.775 121.223 0.048 0.000 1.971 26 L HA -0.290 4.051 4.340 0.000 0.000 0.215 26 L C 2.643 179.543 176.870 0.049 0.000 1.072 26 L CA 1.980 56.850 54.840 0.049 0.000 0.758 26 L CB -1.536 40.545 42.059 0.036 0.000 0.889 26 L HN 0.306 nan 8.230 nan 0.000 0.433 27 Q N -0.132 119.688 119.800 0.034 0.000 2.077 27 Q HA -0.257 4.083 4.340 0.000 0.000 0.206 27 Q C 1.962 177.975 176.000 0.021 0.000 0.989 27 Q CA 2.283 58.101 55.803 0.024 0.000 0.853 27 Q CB -0.485 28.261 28.738 0.014 0.000 0.907 27 Q HN 0.568 nan 8.270 nan 0.000 0.418 28 D N -1.154 119.262 120.400 0.026 0.000 2.104 28 D HA -0.168 4.472 4.640 0.000 0.000 0.194 28 D C 1.625 177.943 176.300 0.030 0.000 0.994 28 D CA 1.497 55.506 54.000 0.015 0.000 0.830 28 D CB -0.107 40.710 40.800 0.028 0.000 0.959 28 D HN 0.292 nan 8.370 nan 0.000 0.452 29 I N 0.673 121.309 120.570 0.111 0.000 2.142 29 I HA -0.226 3.944 4.170 0.000 0.000 0.240 29 I C 2.456 178.685 176.117 0.187 0.000 1.078 29 I CA 1.035 62.485 61.300 0.249 0.000 1.343 29 I CB -1.037 37.098 38.000 0.225 0.000 1.046 29 I HN 0.249 nan 8.210 nan 0.000 0.405 30 I N 0.443 121.072 120.570 0.099 0.000 2.163 30 I HA -0.353 3.818 4.170 0.000 0.000 0.243 30 I C 2.662 178.778 176.117 -0.001 0.000 1.085 30 I CA 2.155 63.489 61.300 0.056 0.000 1.347 30 I CB -0.549 37.473 38.000 0.037 0.000 1.044 30 I HN 0.324 nan 8.210 nan 0.000 0.408 31 T N -0.621 113.911 114.554 -0.036 0.000 2.985 31 T HA -0.116 4.234 4.350 0.000 0.000 0.266 31 T C 2.031 176.632 174.700 -0.166 0.000 1.076 31 T CA 0.991 63.045 62.100 -0.078 0.000 1.135 31 T CB -0.035 68.795 68.868 -0.062 0.000 0.890 31 T HN 0.167 nan 8.240 nan 0.000 0.480 32 R N -0.635 119.700 120.500 -0.276 0.000 2.075 32 R HA 0.225 4.565 4.340 0.000 0.000 0.226 32 R C -0.213 175.602 176.300 -0.808 0.000 1.114 32 R CA 0.874 56.599 56.100 -0.624 0.000 0.972 32 R CB 0.024 29.752 30.300 -0.953 0.000 0.869 32 R HN 0.430 nan 8.270 nan 0.000 0.437 33 F N 0.937 120.811 119.950 -0.127 0.000 2.363 33 F HA 0.348 4.875 4.527 0.000 0.000 0.366 33 F C -1.584 174.052 175.800 -0.273 0.000 1.083 33 F CA -2.777 55.050 58.000 -0.288 0.000 1.176 33 F CB 1.612 40.366 39.000 -0.411 0.000 1.432 33 F HN -0.063 nan 8.300 nan 0.000 0.482 34 P HA -0.213 nan 4.420 nan 0.000 0.220 34 P C 0.528 177.793 177.300 -0.059 0.000 1.144 34 P CA 1.481 64.545 63.100 -0.061 0.000 0.800 34 P CB 0.251 31.919 31.700 -0.053 0.000 0.772 35 N N -0.379 118.220 118.700 -0.168 0.000 2.461 35 N HA 0.050 4.790 4.740 0.000 0.000 0.188 35 N C 0.503 176.041 175.510 0.046 0.000 1.134 35 N CA -0.239 52.763 53.050 -0.081 0.000 0.878 35 N CB 0.349 38.810 38.487 -0.044 0.000 0.972 35 N HN 0.107 nan 8.380 nan 0.000 0.456 36 V N -0.024 119.900 119.914 0.018 0.000 2.612 36 V HA 0.544 4.664 4.120 0.000 0.000 0.301 36 V C -0.321 175.826 176.094 0.089 0.000 1.046 36 V CA -0.596 61.783 62.300 0.132 0.000 0.946 36 V CB 1.869 33.794 31.823 0.170 0.000 1.003 36 V HN -0.165 nan 8.190 nan 0.000 0.459 37 V N 7.205 127.168 119.914 0.081 0.000 2.443 37 V HA 0.544 4.664 4.120 0.000 0.000 0.293 37 V C -0.963 175.149 176.094 0.030 0.000 1.021 37 V CA -0.632 61.699 62.300 0.052 0.000 0.848 37 V CB 1.370 33.223 31.823 0.051 0.000 0.998 37 V HN 1.026 nan 8.190 nan 0.000 0.424 38 L N 7.066 128.306 121.223 0.027 0.000 2.276 38 L HA 0.507 4.847 4.340 0.000 0.000 0.286 38 L C 0.485 177.358 176.870 0.006 0.000 1.061 38 L CA -0.468 54.380 54.840 0.014 0.000 0.807 38 L CB 1.654 43.727 42.059 0.024 0.000 1.177 38 L HN 0.750 nan 8.230 nan 0.000 0.429 39 M N 3.702 123.298 119.600 -0.007 0.000 2.252 39 M HA 0.001 4.481 4.480 0.000 0.000 0.333 39 M C 0.335 176.634 176.300 -0.002 0.000 1.111 39 M CA 0.352 55.647 55.300 -0.009 0.000 1.140 39 M CB 0.362 32.950 32.600 -0.020 0.000 1.538 39 M HN 0.440 nan 8.290 nan 0.000 0.448 40 K N 2.418 122.818 120.400 -0.001 0.000 2.451 40 K HA -0.040 4.280 4.320 0.000 0.000 0.280 40 K C -0.226 176.375 176.600 0.002 0.000 1.020 40 K CA -0.017 56.272 56.287 0.003 0.000 1.008 40 K CB 0.617 33.119 32.500 0.002 0.000 0.917 40 K HN 0.427 nan 8.250 nan 0.000 0.478 41 Q N 3.528 123.331 119.800 0.005 0.000 3.004 41 Q HA 0.010 4.350 4.340 0.000 0.000 0.256 41 Q C -0.062 175.941 176.000 0.005 0.000 1.387 41 Q CA 0.065 55.871 55.803 0.005 0.000 0.962 41 Q CB -0.293 28.450 28.738 0.008 0.000 1.676 41 Q HN 0.704 nan 8.270 nan 0.000 0.568 42 T N -3.424 111.133 114.554 0.005 0.000 2.828 42 T HA 0.437 4.787 4.350 0.000 0.000 0.290 42 T C 1.412 176.116 174.700 0.007 0.000 1.019 42 T CA -0.105 61.998 62.100 0.006 0.000 1.031 42 T CB 1.365 70.237 68.868 0.006 0.000 1.001 42 T HN 0.319 nan 8.240 nan 0.000 0.531 43 A N 0.666 123.491 122.820 0.008 0.000 1.933 43 A HA -0.093 4.227 4.320 0.000 0.000 0.218 43 A C 2.483 180.073 177.584 0.011 0.000 1.175 43 A CA 1.114 53.156 52.037 0.008 0.000 0.628 43 A CB -0.910 18.095 19.000 0.009 0.000 0.814 43 A HN 0.820 nan 8.150 nan 0.000 0.444 44 Q N -0.518 119.292 119.800 0.017 0.000 2.084 44 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 44 Q C 2.187 178.203 176.000 0.025 0.000 0.978 44 Q CA 1.212 57.031 55.803 0.028 0.000 0.844 44 Q CB -0.555 28.202 28.738 0.032 0.000 0.898 44 Q HN 0.719 nan 8.270 nan 0.000 0.426 45 L N 0.439 121.671 121.223 0.015 0.000 2.012 45 L HA -0.247 4.093 4.340 0.000 0.000 0.210 45 L C 2.594 179.468 176.870 0.006 0.000 1.073 45 L CA 1.617 56.463 54.840 0.010 0.000 0.748 45 L CB -0.218 41.843 42.059 0.003 0.000 0.891 45 L HN 0.189 nan 8.230 nan 0.000 0.431 46 R N -0.395 120.107 120.500 0.003 0.000 2.120 46 R HA -0.144 4.196 4.340 0.000 0.000 0.234 46 R C 2.231 178.523 176.300 -0.014 0.000 1.123 46 R CA 1.408 57.507 56.100 -0.002 0.000 0.975 46 R CB -0.226 30.074 30.300 0.000 0.000 0.866 46 R HN 0.506 nan 8.270 nan 0.000 0.446 47 A N 0.248 123.060 122.820 -0.013 0.000 1.930 47 A HA -0.152 4.168 4.320 0.000 0.000 0.217 47 A C 2.129 179.663 177.584 -0.083 0.000 1.175 47 A CA 1.361 53.375 52.037 -0.039 0.000 0.627 47 A CB -0.364 18.627 19.000 -0.014 0.000 0.815 47 A HN 0.328 nan 8.150 nan 0.000 0.443 48 M N -1.155 118.425 119.600 -0.034 0.000 2.059 48 M HA -0.145 4.335 4.480 0.000 0.000 0.259 48 M C 2.321 178.583 176.300 -0.064 0.000 1.072 48 M CA 1.510 56.790 55.300 -0.033 0.000 1.117 48 M CB -0.389 32.248 32.600 0.062 0.000 1.320 48 M HN 0.329 nan 8.290 nan 0.000 0.408 49 M N -0.545 119.040 119.600 -0.025 0.000 2.195 49 M HA -0.169 4.311 4.480 0.000 0.000 0.260 49 M C 2.065 178.354 176.300 -0.019 0.000 1.066 49 M CA 1.692 56.987 55.300 -0.008 0.000 1.089 49 M CB -1.578 31.026 32.600 0.006 0.000 1.377 49 M HN 0.328 nan 8.290 nan 0.000 0.411 50 T N 1.431 115.959 114.554 -0.043 0.000 2.674 50 T HA -0.098 4.252 4.350 0.000 0.000 0.265 50 T C 1.876 176.534 174.700 -0.069 0.000 1.039 50 T CA 1.170 63.242 62.100 -0.046 0.000 1.150 50 T CB -0.114 68.720 68.868 -0.055 0.000 0.864 50 T HN 0.102 nan 8.240 nan 0.000 0.427 51 I N 2.021 122.497 120.570 -0.156 0.000 2.127 51 I HA -0.123 4.048 4.170 0.000 0.000 0.241 51 I C 2.446 178.527 176.117 -0.060 0.000 1.075 51 I CA 0.922 62.102 61.300 -0.199 0.000 1.334 51 I CB -1.395 36.287 38.000 -0.530 0.000 1.040 51 I HN 0.412 nan 8.210 nan 0.000 0.405 52 I N -1.417 119.121 120.570 -0.052 0.000 2.830 52 I HA -0.142 4.028 4.170 0.000 0.000 0.263 52 I C 2.389 178.622 176.117 0.193 0.000 1.230 52 I CA 1.166 62.493 61.300 0.045 0.000 1.480 52 I CB -0.385 37.503 38.000 -0.188 0.000 1.095 52 I HN 0.069 nan 8.210 nan 0.000 0.455 53 R N 0.883 121.445 120.500 0.103 0.000 2.200 53 R HA 0.034 4.374 4.340 0.000 0.000 0.208 53 R C 0.417 176.763 176.300 0.077 0.000 1.033 53 R CA 0.220 56.385 56.100 0.107 0.000 1.000 53 R CB -0.294 30.046 30.300 0.067 0.000 0.906 53 R HN 0.372 nan 8.270 nan 0.000 0.462 54 D N 2.093 122.526 120.400 0.055 0.000 2.412 54 D HA -0.061 4.579 4.640 0.000 0.000 0.257 54 D C 0.618 176.938 176.300 0.032 0.000 1.217 54 D CA 0.269 54.287 54.000 0.029 0.000 0.897 54 D CB 1.002 41.808 40.800 0.010 0.000 1.132 54 D HN 0.142 nan 8.370 nan 0.000 0.493 55 K N 2.480 122.884 120.400 0.007 0.000 2.360 55 K HA -0.131 4.189 4.320 0.000 0.000 0.201 55 K C 1.297 177.887 176.600 -0.018 0.000 1.046 55 K CA 0.968 57.245 56.287 -0.017 0.000 0.945 55 K CB 0.156 32.639 32.500 -0.029 0.000 0.750 55 K HN 0.228 nan 8.250 nan 0.000 0.464 56 E N 1.331 121.528 120.200 -0.005 0.000 2.371 56 E HA -0.042 4.308 4.350 0.000 0.000 0.194 56 E C 0.035 176.637 176.600 0.003 0.000 1.012 56 E CA 0.523 56.919 56.400 -0.006 0.000 0.860 56 E CB 0.216 29.912 29.700 -0.006 0.000 0.811 56 E HN 0.402 nan 8.360 nan 0.000 0.502 57 T N 1.108 115.676 114.554 0.024 0.000 2.870 57 T HA 0.197 4.547 4.350 0.000 0.000 0.300 57 T C -2.415 172.314 174.700 0.047 0.000 0.989 57 T CA -1.905 60.226 62.100 0.051 0.000 1.139 57 T CB 0.838 69.753 68.868 0.079 0.000 0.920 57 T HN -0.201 nan 8.240 nan 0.000 0.537 58 P HA 0.222 nan 4.420 nan 0.000 0.272 58 P C 0.724 178.054 177.300 0.051 0.000 1.223 58 P CA -0.687 62.429 63.100 0.026 0.000 0.784 58 P CB 0.633 32.346 31.700 0.022 0.000 0.923 59 K N 1.968 122.368 120.400 -0.001 0.000 2.034 59 K HA -0.248 4.072 4.320 0.000 0.000 0.214 59 K C 1.533 178.158 176.600 0.043 0.000 1.051 59 K CA 1.552 57.832 56.287 -0.012 0.000 0.931 59 K CB -0.634 31.825 32.500 -0.069 0.000 0.715 59 K HN 0.481 nan 8.250 nan 0.000 0.446 60 E N 1.739 121.956 120.200 0.027 0.000 2.085 60 E HA -0.224 4.126 4.350 0.000 0.000 0.194 60 E C 1.878 178.541 176.600 0.105 0.000 0.994 60 E CA 1.296 57.717 56.400 0.034 0.000 0.801 60 E CB -0.365 29.340 29.700 0.007 0.000 0.743 60 E HN 0.375 nan 8.360 nan 0.000 0.453 61 E N 0.574 120.858 120.200 0.140 0.000 2.028 61 E HA -0.108 4.242 4.350 0.000 0.000 0.191 61 E C 1.957 178.758 176.600 0.334 0.000 0.988 61 E CA 0.656 57.208 56.400 0.253 0.000 0.799 61 E CB -0.663 29.174 29.700 0.228 0.000 0.755 61 E HN 0.330 nan 8.360 nan 0.000 0.447 62 F N 1.747 121.755 119.950 0.097 0.000 2.091 62 F HA -0.274 4.253 4.527 0.000 0.000 0.299 62 F C 2.248 178.058 175.800 0.017 0.000 1.103 62 F CA 1.342 59.370 58.000 0.047 0.000 1.228 62 F CB -0.268 38.691 39.000 -0.069 0.000 0.984 62 F HN -0.188 nan 8.300 nan 0.000 0.477 63 V N 0.200 120.181 119.914 0.111 0.000 2.295 63 V HA -0.318 3.803 4.120 0.000 0.000 0.246 63 V C 2.179 178.234 176.094 -0.066 0.000 1.049 63 V CA 2.122 64.346 62.300 -0.127 0.000 1.024 63 V CB -1.102 30.575 31.823 -0.243 0.000 0.648 63 V HN 0.484 nan 8.190 nan 0.000 0.447 64 F N 0.367 120.256 119.950 -0.101 0.000 2.043 64 F HA -0.305 4.222 4.527 0.000 0.000 0.297 64 F C 2.287 177.951 175.800 -0.226 0.000 1.118 64 F CA 2.159 60.055 58.000 -0.172 0.000 1.202 64 F CB -0.587 38.275 39.000 -0.231 0.000 0.965 64 F HN 0.171 nan 8.300 nan 0.000 0.482 65 Y N -0.015 120.236 120.300 -0.081 0.000 2.242 65 Y HA -0.087 4.463 4.550 0.000 0.000 0.291 65 Y C 2.550 178.298 175.900 -0.253 0.000 1.137 65 Y CA 1.116 59.103 58.100 -0.187 0.000 1.181 65 Y CB -1.190 37.240 38.460 -0.049 0.000 0.989 65 Y HN 0.191 nan 8.280 nan 0.000 0.527 66 A N 0.234 122.956 122.820 -0.163 0.000 1.902 66 A HA -0.212 4.109 4.320 0.000 0.000 0.217 66 A C 1.837 179.401 177.584 -0.033 0.000 1.181 66 A CA 2.136 54.102 52.037 -0.119 0.000 0.623 66 A CB -0.719 18.182 19.000 -0.166 0.000 0.818 66 A HN 0.340 nan 8.150 nan 0.000 0.443 67 D N -0.950 119.409 120.400 -0.069 0.000 2.144 67 D HA -0.131 4.509 4.640 0.000 0.000 0.199 67 D C 2.065 178.249 176.300 -0.192 0.000 0.984 67 D CA 1.197 55.144 54.000 -0.088 0.000 0.834 67 D CB -0.316 40.413 40.800 -0.118 0.000 0.955 67 D HN 0.507 nan 8.370 nan 0.000 0.465 68 R N 0.155 120.450 120.500 -0.342 0.000 2.081 68 R HA -0.130 4.210 4.340 0.000 0.000 0.235 68 R C 2.131 178.339 176.300 -0.154 0.000 1.131 68 R CA 0.850 56.759 56.100 -0.318 0.000 0.960 68 R CB -0.268 29.751 30.300 -0.468 0.000 0.856 68 R HN 0.158 nan 8.270 nan 0.000 0.436 69 L N 0.910 122.071 121.223 -0.102 0.000 2.093 69 L HA -0.051 4.289 4.340 0.000 0.000 0.208 69 L C 1.791 178.622 176.870 -0.064 0.000 1.085 69 L CA 1.570 56.376 54.840 -0.056 0.000 0.755 69 L CB -0.548 41.495 42.059 -0.026 0.000 0.904 69 L HN 0.232 nan 8.230 nan 0.000 0.435 70 I N -0.632 119.897 120.570 -0.067 0.000 2.286 70 I HA -0.250 3.920 4.170 0.000 0.000 0.248 70 I C 2.683 178.757 176.117 -0.071 0.000 1.115 70 I CA 0.718 61.976 61.300 -0.069 0.000 1.392 70 I CB -0.432 37.533 38.000 -0.059 0.000 1.065 70 I HN 0.292 nan 8.210 nan 0.000 0.418 71 R N 1.111 121.565 120.500 -0.078 0.000 2.080 71 R HA -0.154 4.186 4.340 0.000 0.000 0.236 71 R C 2.243 178.502 176.300 -0.069 0.000 1.137 71 R CA 1.702 57.757 56.100 -0.074 0.000 0.943 71 R CB -0.935 29.314 30.300 -0.085 0.000 0.846 71 R HN 0.367 nan 8.270 nan 0.000 0.431 72 L N 0.407 121.590 121.223 -0.066 0.000 2.012 72 L HA -0.232 4.108 4.340 0.000 0.000 0.210 72 L C 2.524 179.360 176.870 -0.057 0.000 1.073 72 L CA 0.875 55.682 54.840 -0.056 0.000 0.748 72 L CB -0.740 41.292 42.059 -0.046 0.000 0.891 72 L HN 0.149 nan 8.230 nan 0.000 0.431 73 L N 0.304 121.490 121.223 -0.061 0.000 1.990 73 L HA -0.247 4.093 4.340 0.000 0.000 0.213 73 L C 2.495 179.325 176.870 -0.067 0.000 1.072 73 L CA 1.818 56.618 54.840 -0.066 0.000 0.755 73 L CB -0.613 41.397 42.059 -0.081 0.000 0.889 73 L HN 0.109 nan 8.230 nan 0.000 0.432 74 I N -0.548 119.981 120.570 -0.068 0.000 2.163 74 I HA -0.271 3.900 4.170 0.000 0.000 0.243 74 I C 2.452 178.524 176.117 -0.075 0.000 1.085 74 I CA 1.320 62.580 61.300 -0.067 0.000 1.347 74 I CB -0.874 37.088 38.000 -0.064 0.000 1.044 74 I HN 0.391 nan 8.210 nan 0.000 0.408 75 E N 0.505 120.658 120.200 -0.077 0.000 2.118 75 E HA -0.275 4.075 4.350 0.000 0.000 0.195 75 E C 1.966 178.516 176.600 -0.084 0.000 0.992 75 E CA 1.306 57.653 56.400 -0.089 0.000 0.804 75 E CB -0.140 29.513 29.700 -0.078 0.000 0.741 75 E HN 0.458 nan 8.360 nan 0.000 0.458 76 E N 1.060 121.223 120.200 -0.063 0.000 2.031 76 E HA -0.136 4.215 4.350 0.000 0.000 0.193 76 E C 1.929 178.505 176.600 -0.041 0.000 0.994 76 E CA 1.547 57.919 56.400 -0.046 0.000 0.800 76 E CB -0.323 29.355 29.700 -0.037 0.000 0.752 76 E HN 0.181 nan 8.360 nan 0.000 0.447 77 A N 0.798 123.591 122.820 -0.044 0.000 1.883 77 A HA -0.167 4.153 4.320 0.000 0.000 0.217 77 A C 2.342 179.899 177.584 -0.045 0.000 1.186 77 A CA 1.594 53.614 52.037 -0.028 0.000 0.624 77 A CB -0.978 18.006 19.000 -0.027 0.000 0.822 77 A HN 0.380 nan 8.150 nan 0.000 0.444 78 L N -0.558 120.608 121.223 -0.095 0.000 2.357 78 L HA -0.249 4.091 4.340 0.000 0.000 0.220 78 L C 1.721 178.479 176.870 -0.188 0.000 1.123 78 L CA 1.486 56.221 54.840 -0.175 0.000 0.782 78 L CB -0.676 41.236 42.059 -0.245 0.000 0.910 78 L HN 0.509 nan 8.230 nan 0.000 0.442 79 N N -0.877 117.772 118.700 -0.085 0.000 2.467 79 N HA -0.100 4.640 4.740 0.000 0.000 0.184 79 N C 1.354 176.934 175.510 0.117 0.000 1.106 79 N CA 0.166 53.231 53.050 0.025 0.000 0.892 79 N CB 0.221 38.725 38.487 0.029 0.000 0.969 79 N HN 0.207 nan 8.380 nan 0.000 0.454 80 E N 0.138 120.369 120.200 0.053 0.000 2.435 80 E HA 0.019 4.369 4.350 0.000 0.000 0.195 80 E C 0.120 176.698 176.600 -0.037 0.000 1.029 80 E CA 0.157 56.596 56.400 0.065 0.000 0.865 80 E CB 0.089 29.843 29.700 0.089 0.000 0.833 80 E HN 0.219 nan 8.360 nan 0.000 0.510 81 L N 2.479 123.650 121.223 -0.088 0.000 2.453 81 L HA 0.185 4.525 4.340 0.000 0.000 0.261 81 L C -1.993 174.790 176.870 -0.145 0.000 1.179 81 L CA -1.999 52.615 54.840 -0.378 0.000 0.813 81 L CB -0.105 41.824 42.059 -0.218 0.000 1.110 81 L HN -0.104 nan 8.230 nan 0.000 0.466 82 P HA 0.336 nan 4.420 nan 0.000 0.282 82 P C -1.257 175.772 177.300 -0.451 0.000 1.249 82 P CA -0.175 62.714 63.100 -0.353 0.000 0.806 82 P CB 0.949 32.472 31.700 -0.294 0.000 0.984 83 F N -1.314 118.354 119.950 -0.469 0.000 2.643 83 F HA 0.662 5.189 4.527 0.000 0.000 0.314 83 F C -0.893 174.856 175.800 -0.085 0.000 1.096 83 F CA -1.280 56.376 58.000 -0.574 0.000 0.953 83 F CB 1.411 39.597 39.000 -1.357 0.000 1.345 83 F HN 0.186 nan 8.300 nan 0.000 0.468 84 Q N 1.342 121.263 119.800 0.201 0.000 2.345 84 Q HA 0.373 4.713 4.340 0.000 0.000 0.268 84 Q C -1.159 174.936 176.000 0.158 0.000 1.054 84 Q CA -1.473 54.374 55.803 0.074 0.000 0.835 84 Q CB 2.661 31.370 28.738 -0.049 0.000 1.339 84 Q HN 0.689 nan 8.270 nan 0.000 0.447 85 K N 1.775 122.233 120.400 0.098 0.000 2.326 85 K HA 0.188 4.508 4.320 0.000 0.000 0.275 85 K C -1.107 175.533 176.600 0.066 0.000 1.018 85 K CA 0.061 56.410 56.287 0.103 0.000 0.962 85 K CB 0.790 33.328 32.500 0.064 0.000 0.953 85 K HN 0.423 nan 8.250 nan 0.000 0.475 86 K N 1.675 122.118 120.400 0.071 0.000 2.513 86 K HA 0.237 4.557 4.320 0.000 0.000 0.251 86 K C -1.650 174.976 176.600 0.043 0.000 0.939 86 K CA -0.523 55.798 56.287 0.057 0.000 0.793 86 K CB 1.548 34.092 32.500 0.074 0.000 1.241 86 K HN 0.779 nan 8.250 nan 0.000 0.431 87 E N 3.662 123.874 120.200 0.020 0.000 2.171 87 E HA 0.474 4.824 4.350 0.000 0.000 0.271 87 E C -1.040 175.545 176.600 -0.024 0.000 0.916 87 E CA -0.959 55.413 56.400 -0.046 0.000 0.774 87 E CB 1.615 31.277 29.700 -0.063 0.000 1.128 87 E HN 0.478 nan 8.360 nan 0.000 0.403 88 V N 0.358 120.261 119.914 -0.018 0.000 3.158 88 V HA 0.699 4.819 4.120 0.000 0.000 0.311 88 V C -0.377 175.714 176.094 -0.004 0.000 1.181 88 V CA -0.809 61.498 62.300 0.012 0.000 1.054 88 V CB 1.561 33.415 31.823 0.051 0.000 1.085 88 V HN 0.679 nan 8.190 nan 0.000 0.446 89 T N 0.097 114.650 114.554 -0.001 0.000 2.807 89 T HA 0.537 4.887 4.350 0.000 0.000 0.279 89 T C 0.026 174.724 174.700 -0.004 0.000 0.993 89 T CA -0.029 62.069 62.100 -0.004 0.000 0.970 89 T CB 1.318 70.181 68.868 -0.008 0.000 0.950 89 T HN 1.041 nan 8.240 nan 0.000 0.441 90 T N 5.448 119.999 114.554 -0.005 0.000 2.726 90 T HA 0.286 4.636 4.350 0.000 0.000 0.294 90 T C -1.499 173.191 174.700 -0.017 0.000 1.013 90 T CA -0.976 61.111 62.100 -0.022 0.000 0.996 90 T CB 0.635 69.490 68.868 -0.020 0.000 1.016 90 T HN 0.504 nan 8.240 nan 0.000 0.529 91 P HA 0.118 nan 4.420 nan 0.000 0.241 91 P C 0.799 178.093 177.300 -0.011 0.000 1.191 91 P CA 0.249 63.340 63.100 -0.016 0.000 0.771 91 P CB 0.202 31.890 31.700 -0.019 0.000 0.929 92 L N -0.814 120.403 121.223 -0.010 0.000 2.591 92 L HA 0.104 4.445 4.340 0.000 0.000 0.228 92 L C 0.378 177.248 176.870 0.001 0.000 1.133 92 L CA 1.041 55.879 54.840 -0.004 0.000 0.880 92 L CB -1.432 40.626 42.059 -0.002 0.000 1.033 92 L HN 0.039 nan 8.230 nan 0.000 0.450 93 D N -0.319 120.081 120.400 -0.001 0.000 2.981 93 D HA -0.153 4.488 4.640 0.000 0.000 0.223 93 D C 0.189 176.493 176.300 0.006 0.000 1.151 93 D CA 0.988 54.989 54.000 0.002 0.000 0.827 93 D CB -0.898 39.903 40.800 0.002 0.000 1.101 93 D HN 0.248 nan 8.370 nan 0.000 0.426 94 V N -1.383 118.537 119.914 0.010 0.000 2.815 94 V HA 0.772 4.892 4.120 0.000 0.000 0.314 94 V C 0.268 176.370 176.094 0.014 0.000 1.064 94 V CA 0.195 62.505 62.300 0.018 0.000 0.952 94 V CB 2.272 34.114 31.823 0.031 0.000 1.020 94 V HN 0.166 nan 8.190 nan 0.000 0.439 95 S N 4.171 119.869 115.700 -0.003 0.000 2.601 95 S HA 0.599 5.069 4.470 0.000 0.000 0.271 95 S C -0.898 173.660 174.600 -0.070 0.000 1.305 95 S CA -0.197 57.958 58.200 -0.076 0.000 1.022 95 S CB 0.910 64.007 63.200 -0.171 0.000 0.940 95 S HN 1.309 nan 8.310 nan 0.000 0.525 96 Y N 1.674 121.792 120.300 -0.303 0.000 2.512 96 Y HA 0.520 5.070 4.550 0.000 0.000 0.348 96 Y C -1.202 174.440 175.900 -0.431 0.000 0.990 96 Y CA -0.909 57.053 58.100 -0.229 0.000 1.033 96 Y CB 1.645 40.050 38.460 -0.091 0.000 1.259 96 Y HN 0.914 nan 8.280 nan 0.000 0.461 97 H N 3.206 121.898 119.070 -0.630 0.000 2.595 97 H HA 0.603 5.159 4.556 0.000 0.000 0.313 97 H C 0.227 175.247 175.328 -0.513 0.000 1.023 97 H CA -0.219 55.593 56.048 -0.392 0.000 1.218 97 H CB 1.247 30.847 29.762 -0.270 0.000 1.403 97 H HN 0.870 nan 8.280 nan 0.000 0.477 98 G N 0.776 109.516 108.800 -0.100 0.000 2.887 98 G HA2 0.544 4.504 3.960 0.000 0.000 0.277 98 G HA3 0.544 4.504 3.960 0.000 0.000 0.277 98 G C -0.765 174.168 174.900 0.055 0.000 1.346 98 G CA -0.823 44.304 45.100 0.044 0.000 1.058 98 G HN 0.620 nan 8.290 nan 0.000 0.535 99 V N -1.834 118.118 119.914 0.062 0.000 2.658 99 V HA 0.533 4.653 4.120 0.000 0.000 0.259 99 V C 0.192 176.324 176.094 0.064 0.000 0.933 99 V CA -0.509 61.830 62.300 0.064 0.000 0.871 99 V CB -0.058 31.723 31.823 -0.071 0.000 1.062 99 V HN 0.978 nan 8.190 nan 0.000 0.479 100 S N 3.629 119.411 115.700 0.137 0.000 2.566 100 S HA 0.561 5.031 4.470 0.000 0.000 0.280 100 S C -0.546 174.166 174.600 0.186 0.000 1.343 100 S CA 0.282 58.606 58.200 0.205 0.000 1.036 100 S CB 0.232 63.547 63.200 0.191 0.000 0.866 100 S HN 0.526 nan 8.310 nan 0.000 0.526 101 F N 3.812 123.862 119.950 0.167 0.000 2.415 101 F HA 0.419 4.946 4.527 0.000 0.000 0.348 101 F C 0.418 176.257 175.800 0.065 0.000 1.119 101 F CA -0.735 57.304 58.000 0.065 0.000 1.069 101 F CB 1.297 40.265 39.000 -0.053 0.000 1.124 101 F HN 0.731 nan 8.300 nan 0.000 0.472 102 Y N -0.482 119.889 120.300 0.118 0.000 2.626 102 Y HA 0.376 4.926 4.550 0.000 0.000 0.248 102 Y C 0.442 176.388 175.900 0.077 0.000 1.147 102 Y CA -0.836 57.313 58.100 0.083 0.000 1.219 102 Y CB -0.910 37.578 38.460 0.046 0.000 1.279 102 Y HN 0.292 nan 8.280 nan 0.000 0.541 103 S N 0.738 116.157 115.700 -0.468 0.000 2.632 103 S HA 0.434 4.905 4.470 0.000 0.000 0.267 103 S C -0.339 174.259 174.600 -0.004 0.000 1.276 103 S CA -0.845 57.227 58.200 -0.214 0.000 0.998 103 S CB 1.505 64.491 63.200 -0.357 0.000 0.953 103 S HN 0.332 nan 8.310 nan 0.000 0.547 104 K N 0.904 121.368 120.400 0.107 0.000 2.172 104 K HA 0.668 4.988 4.320 0.000 0.000 0.276 104 K C -0.084 176.604 176.600 0.147 0.000 1.013 104 K CA -0.383 55.971 56.287 0.111 0.000 0.913 104 K CB 0.928 33.497 32.500 0.114 0.000 1.055 104 K HN 0.725 nan 8.250 nan 0.000 0.461 105 I N -1.505 119.125 120.570 0.100 0.000 3.354 105 I HA 0.768 4.939 4.170 0.000 0.000 0.316 105 I C -1.172 174.991 176.117 0.077 0.000 1.182 105 I CA -0.975 60.397 61.300 0.119 0.000 0.942 105 I CB 2.049 40.096 38.000 0.079 0.000 1.299 105 I HN 0.807 nan 8.210 nan 0.000 0.473 106 C N 0.352 119.697 119.300 0.075 0.000 3.292 106 C HA 0.910 5.370 4.460 0.000 0.000 0.338 106 C C -0.115 174.902 174.990 0.045 0.000 1.323 106 C CA 0.052 59.099 59.018 0.048 0.000 1.232 106 C CB 0.828 28.591 27.740 0.038 0.000 1.517 106 C HN 1.358 nan 8.230 nan 0.000 0.470 107 G N 0.147 108.966 108.800 0.031 0.000 2.432 107 G HA2 0.731 4.691 3.960 0.000 0.000 0.331 107 G HA3 0.731 4.691 3.960 0.000 0.000 0.331 107 G C -1.568 173.346 174.900 0.023 0.000 1.170 107 G CA -0.678 44.440 45.100 0.030 0.000 0.943 107 G HN 1.401 nan 8.290 nan 0.000 0.483 108 V N 1.102 121.028 119.914 0.020 0.000 2.569 108 V HA 0.549 4.669 4.120 0.000 0.000 0.301 108 V C -0.057 176.046 176.094 0.015 0.000 1.044 108 V CA -0.832 61.472 62.300 0.008 0.000 0.874 108 V CB 1.827 33.640 31.823 -0.016 0.000 1.002 108 V HN 1.075 nan 8.190 nan 0.000 0.424 109 S N 5.304 121.018 115.700 0.023 0.000 2.593 109 S HA 0.776 5.246 4.470 0.000 0.000 0.297 109 S C -0.594 174.025 174.600 0.031 0.000 1.112 109 S CA -0.746 57.474 58.200 0.034 0.000 1.043 109 S CB 1.920 65.149 63.200 0.048 0.000 1.054 109 S HN 0.511 nan 8.310 nan 0.000 0.516 110 I N 2.652 123.242 120.570 0.034 0.000 2.307 110 I HA 0.231 4.401 4.170 0.000 0.000 0.289 110 I C -0.496 175.653 176.117 0.053 0.000 1.021 110 I CA -0.838 60.479 61.300 0.029 0.000 1.224 110 I CB 1.322 39.329 38.000 0.012 0.000 1.376 110 I HN 0.445 nan 8.210 nan 0.000 0.470 111 V N 7.726 127.672 119.914 0.054 0.000 2.637 111 V HA 0.078 4.198 4.120 0.000 0.000 0.296 111 V C 1.475 177.597 176.094 0.046 0.000 1.046 111 V CA 0.019 62.347 62.300 0.047 0.000 1.066 111 V CB 1.056 32.899 31.823 0.033 0.000 0.968 111 V HN 0.847 nan 8.190 nan 0.000 0.483 112 R N 4.344 124.879 120.500 0.058 0.000 2.279 112 R HA 0.190 4.530 4.340 0.000 0.000 0.195 112 R C 1.842 178.271 176.300 0.216 0.000 0.905 112 R CA 0.874 57.005 56.100 0.052 0.000 1.044 112 R CB -0.136 30.108 30.300 -0.094 0.000 1.056 112 R HN 0.654 nan 8.270 nan 0.000 0.535 113 A N 1.680 124.649 122.820 0.248 0.000 1.927 113 A HA -0.135 4.185 4.320 0.000 0.000 0.220 113 A C 2.370 180.060 177.584 0.178 0.000 1.185 113 A CA 2.009 54.231 52.037 0.307 0.000 0.639 113 A CB -1.321 17.830 19.000 0.252 0.000 0.820 113 A HN 0.583 nan 8.150 nan 0.000 0.451 114 G N -0.745 108.118 108.800 0.105 0.000 2.408 114 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 114 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 114 G C 1.318 176.255 174.900 0.062 0.000 1.150 114 G CA 0.852 45.980 45.100 0.046 0.000 0.776 114 G HN 0.684 nan 8.290 nan 0.000 0.542 115 E N 0.913 121.190 120.200 0.128 0.000 2.187 115 E HA -0.232 4.118 4.350 0.000 0.000 0.199 115 E C 2.784 179.481 176.600 0.162 0.000 1.004 115 E CA 1.360 57.856 56.400 0.160 0.000 0.813 115 E CB -0.188 29.632 29.700 0.199 0.000 0.736 115 E HN 0.600 nan 8.360 nan 0.000 0.468 116 S N 0.540 116.292 115.700 0.087 0.000 2.419 116 S HA -0.159 4.311 4.470 0.000 0.000 0.235 116 S C 1.905 176.388 174.600 -0.196 0.000 1.019 116 S CA 1.041 59.050 58.200 -0.318 0.000 0.982 116 S CB -0.188 62.488 63.200 -0.874 0.000 0.789 116 S HN 0.213 nan 8.310 nan 0.000 0.490 117 M N 0.496 120.039 119.600 -0.095 0.000 2.541 117 M HA 0.169 4.649 4.480 0.000 0.000 0.252 117 M C 2.087 178.376 176.300 -0.018 0.000 1.125 117 M CA 0.468 55.728 55.300 -0.067 0.000 1.091 117 M CB -0.202 32.354 32.600 -0.074 0.000 1.420 117 M HN 0.380 nan 8.290 nan 0.000 0.486 118 E N 0.918 121.127 120.200 0.014 0.000 2.070 118 E HA -0.211 4.139 4.350 0.000 0.000 0.197 118 E C 2.075 178.692 176.600 0.030 0.000 1.004 118 E CA 2.064 58.483 56.400 0.032 0.000 0.805 118 E CB -0.050 29.686 29.700 0.061 0.000 0.744 118 E HN 0.541 nan 8.360 nan 0.000 0.451 119 S N -0.118 115.608 115.700 0.044 0.000 2.399 119 S HA -0.118 4.352 4.470 0.000 0.000 0.231 119 S C 2.116 176.725 174.600 0.014 0.000 1.022 119 S CA 1.067 59.292 58.200 0.041 0.000 0.983 119 S CB -0.591 62.651 63.200 0.069 0.000 0.803 119 S HN 0.336 nan 8.310 nan 0.000 0.480 120 G N 1.731 110.531 108.800 -0.000 0.000 2.404 120 G HA2 -0.062 3.898 3.960 0.000 0.000 0.215 120 G HA3 -0.062 3.898 3.960 0.000 0.000 0.215 120 G C 1.345 176.230 174.900 -0.025 0.000 1.174 120 G CA 0.863 45.950 45.100 -0.022 0.000 0.780 120 G HN 0.458 nan 8.290 nan 0.000 0.537 121 L N 0.568 121.780 121.223 -0.019 0.000 2.046 121 L HA 0.092 4.432 4.340 0.000 0.000 0.208 121 L C 2.733 179.594 176.870 -0.016 0.000 1.077 121 L CA 1.477 56.305 54.840 -0.021 0.000 0.747 121 L CB -0.379 41.674 42.059 -0.010 0.000 0.896 121 L HN 0.033 nan 8.230 nan 0.000 0.432 122 R N -0.611 119.887 120.500 -0.003 0.000 2.148 122 R HA -0.004 4.336 4.340 0.000 0.000 0.227 122 R C 2.095 178.392 176.300 -0.005 0.000 1.103 122 R CA 1.023 57.124 56.100 0.001 0.000 0.983 122 R CB -0.601 29.707 30.300 0.014 0.000 0.874 122 R HN 0.517 nan 8.270 nan 0.000 0.451 123 A N 0.703 123.516 122.820 -0.010 0.000 1.898 123 A HA -0.120 4.200 4.320 0.000 0.000 0.216 123 A C 2.182 179.751 177.584 -0.025 0.000 1.181 123 A CA 1.817 53.845 52.037 -0.016 0.000 0.620 123 A CB -0.347 18.640 19.000 -0.022 0.000 0.819 123 A HN 0.246 nan 8.150 nan 0.000 0.442 124 V N -4.926 114.967 119.914 -0.035 0.000 3.471 124 V HA 0.186 4.306 4.120 0.000 0.000 0.258 124 V C 0.607 176.672 176.094 -0.049 0.000 1.192 124 V CA 0.360 62.632 62.300 -0.047 0.000 1.116 124 V CB -0.544 31.241 31.823 -0.064 0.000 0.792 124 V HN 0.391 nan 8.190 nan 0.000 0.459 125 C N 2.824 122.101 119.300 -0.037 0.000 2.492 125 C HA 0.601 5.062 4.460 0.000 0.000 0.284 125 C C 0.470 175.451 174.990 -0.016 0.000 1.082 125 C CA -1.152 57.847 59.018 -0.033 0.000 1.555 125 C CB -0.836 26.883 27.740 -0.035 0.000 1.798 125 C HN 0.542 nan 8.230 nan 0.000 0.413 126 R N 1.252 121.745 120.500 -0.012 0.000 2.504 126 R HA 0.340 4.680 4.340 0.000 0.000 0.291 126 R C 1.433 177.735 176.300 0.003 0.000 0.974 126 R CA 1.338 57.436 56.100 -0.003 0.000 1.077 126 R CB -0.071 30.228 30.300 -0.002 0.000 0.926 126 R HN 1.024 nan 8.270 nan 0.000 0.407 127 G N 1.914 110.719 108.800 0.008 0.000 2.321 127 G HA2 -0.279 3.681 3.960 0.000 0.000 0.287 127 G HA3 -0.279 3.681 3.960 0.000 0.000 0.287 127 G C 0.174 175.082 174.900 0.013 0.000 1.018 127 G CA 0.314 45.421 45.100 0.012 0.000 0.855 127 G HN 0.550 nan 8.290 nan 0.000 0.507 128 V N 0.196 120.116 119.914 0.011 0.000 2.740 128 V HA 0.410 4.530 4.120 0.000 0.000 0.303 128 V C 1.266 177.371 176.094 0.018 0.000 1.054 128 V CA -0.501 61.806 62.300 0.013 0.000 1.106 128 V CB 0.338 32.165 31.823 0.007 0.000 0.957 128 V HN 0.526 nan 8.190 nan 0.000 0.486 129 R N 6.478 126.990 120.500 0.021 0.000 2.537 129 R HA 0.387 4.727 4.340 0.000 0.000 0.280 129 R C -0.784 175.529 176.300 0.021 0.000 1.058 129 R CA -0.391 55.721 56.100 0.021 0.000 1.057 129 R CB 0.356 30.668 30.300 0.020 0.000 0.973 129 R HN 0.498 nan 8.270 nan 0.000 0.438 130 I N 1.768 122.351 120.570 0.022 0.000 2.406 130 I HA 0.342 4.512 4.170 0.000 0.000 0.290 130 I C 0.689 176.819 176.117 0.022 0.000 0.999 130 I CA -0.506 60.809 61.300 0.025 0.000 1.124 130 I CB 1.349 39.369 38.000 0.033 0.000 1.289 130 I HN 0.762 nan 8.210 nan 0.000 0.441 131 G N 5.421 114.230 108.800 0.015 0.000 2.471 131 G HA2 0.749 4.709 3.960 0.000 0.000 0.332 131 G HA3 0.749 4.709 3.960 0.000 0.000 0.332 131 G C -0.786 174.123 174.900 0.016 0.000 1.176 131 G CA -0.547 44.554 45.100 0.002 0.000 0.949 131 G HN 0.511 nan 8.290 nan 0.000 0.488 132 K N -0.050 120.360 120.400 0.017 0.000 2.464 132 K HA 0.538 4.858 4.320 0.000 0.000 0.253 132 K C -1.467 175.151 176.600 0.031 0.000 0.933 132 K CA -0.792 55.529 56.287 0.057 0.000 0.801 132 K CB 2.553 35.136 32.500 0.139 0.000 1.271 132 K HN 0.164 nan 8.250 nan 0.000 0.430 133 I N 3.019 123.617 120.570 0.046 0.000 2.499 133 I HA 0.303 4.473 4.170 0.000 0.000 0.288 133 I C -1.249 174.916 176.117 0.079 0.000 1.048 133 I CA -0.833 60.484 61.300 0.028 0.000 1.062 133 I CB 1.445 39.430 38.000 -0.025 0.000 1.238 133 I HN 0.484 nan 8.210 nan 0.000 0.426 134 L N 8.086 129.388 121.223 0.132 0.000 2.294 134 L HA 0.667 5.007 4.340 0.000 0.000 0.283 134 L C -0.965 175.942 176.870 0.061 0.000 1.015 134 L CA 0.108 55.013 54.840 0.108 0.000 0.831 134 L CB 0.773 42.926 42.059 0.157 0.000 1.217 134 L HN 0.424 nan 8.230 nan 0.000 0.420 135 I N 4.101 124.686 120.570 0.025 0.000 2.693 135 I HA 0.559 4.729 4.170 0.000 0.000 0.303 135 I C -0.742 175.373 176.117 -0.002 0.000 1.025 135 I CA -0.713 60.589 61.300 0.003 0.000 1.086 135 I CB 2.211 40.199 38.000 -0.019 0.000 1.268 135 I HN 0.600 nan 8.210 nan 0.000 0.440 136 Q N 3.719 123.514 119.800 -0.010 0.000 2.281 136 Q HA 0.390 4.730 4.340 0.000 0.000 0.263 136 Q C -1.150 174.835 176.000 -0.026 0.000 0.989 136 Q CA -0.682 55.112 55.803 -0.014 0.000 0.852 136 Q CB 2.156 30.891 28.738 -0.006 0.000 1.337 136 Q HN 0.464 nan 8.270 nan 0.000 0.418 137 R N 1.726 122.203 120.500 -0.039 0.000 2.590 137 R HA 0.054 4.394 4.340 0.000 0.000 0.274 137 R C -0.270 176.006 176.300 -0.040 0.000 1.061 137 R CA 0.088 56.156 56.100 -0.053 0.000 1.081 137 R CB 0.493 30.741 30.300 -0.087 0.000 0.984 137 R HN 0.628 nan 8.270 nan 0.000 0.448 138 D N 2.162 122.539 120.400 -0.038 0.000 2.389 138 D HA -0.064 4.576 4.640 0.000 0.000 0.247 138 D C 0.354 176.639 176.300 -0.026 0.000 1.128 138 D CA 0.069 54.053 54.000 -0.027 0.000 0.884 138 D CB 1.073 41.858 40.800 -0.024 0.000 1.194 138 D HN 0.458 nan 8.370 nan 0.000 0.441 139 E N 1.573 121.765 120.200 -0.015 0.000 2.070 139 E HA -0.182 4.168 4.350 0.000 0.000 0.197 139 E C 1.683 178.280 176.600 -0.006 0.000 1.004 139 E CA 2.173 58.569 56.400 -0.007 0.000 0.805 139 E CB 0.167 29.868 29.700 0.001 0.000 0.744 139 E HN 0.578 nan 8.360 nan 0.000 0.451 140 T N -1.327 113.223 114.554 -0.007 0.000 2.818 140 T HA -0.023 4.327 4.350 0.000 0.000 0.246 140 T C 2.023 176.717 174.700 -0.011 0.000 1.036 140 T CA 1.210 63.307 62.100 -0.004 0.000 1.160 140 T CB -0.661 68.206 68.868 -0.003 0.000 0.869 140 T HN 0.071 nan 8.240 nan 0.000 0.419 141 T N 1.002 115.546 114.554 -0.016 0.000 2.746 141 T HA 0.166 4.516 4.350 0.000 0.000 0.267 141 T C 1.656 176.334 174.700 -0.036 0.000 1.039 141 T CA 1.674 63.761 62.100 -0.022 0.000 1.142 141 T CB -0.572 68.283 68.868 -0.021 0.000 0.866 141 T HN 0.617 nan 8.240 nan 0.000 0.444 142 A N 0.339 123.131 122.820 -0.047 0.000 3.250 142 A HA -0.139 4.181 4.320 0.000 0.000 0.256 142 A C 0.371 177.909 177.584 -0.075 0.000 1.231 142 A CA 0.619 52.610 52.037 -0.077 0.000 1.193 142 A CB -1.911 17.026 19.000 -0.105 0.000 1.149 142 A HN 0.499 nan 8.150 nan 0.000 0.930 143 E N 0.596 120.764 120.200 -0.053 0.000 2.324 143 E HA 0.323 4.673 4.350 0.000 0.000 0.271 143 E C -2.554 174.018 176.600 -0.046 0.000 1.028 143 E CA -1.530 54.842 56.400 -0.047 0.000 0.890 143 E CB 0.582 30.262 29.700 -0.033 0.000 1.004 143 E HN 0.372 nan 8.360 nan 0.000 0.431 144 P HA 0.119 nan 4.420 nan 0.000 0.280 144 P C -0.795 176.484 177.300 -0.035 0.000 1.244 144 P CA -0.042 63.030 63.100 -0.047 0.000 0.784 144 P CB 0.696 32.363 31.700 -0.054 0.000 0.913 145 K N 2.500 122.884 120.400 -0.027 0.000 2.316 145 K HA 0.412 4.733 4.320 0.000 0.000 0.251 145 K C -0.643 175.950 176.600 -0.013 0.000 0.934 145 K CA -1.163 55.113 56.287 -0.020 0.000 0.802 145 K CB 2.140 34.631 32.500 -0.015 0.000 1.171 145 K HN 0.336 nan 8.250 nan 0.000 0.426 146 L N 3.351 124.566 121.223 -0.014 0.000 2.360 146 L HA 0.099 4.439 4.340 0.000 0.000 0.276 146 L C 0.397 177.275 176.870 0.013 0.000 1.121 146 L CA 0.325 55.160 54.840 -0.008 0.000 0.845 146 L CB 0.207 42.252 42.059 -0.024 0.000 1.143 146 L HN 0.560 nan 8.230 nan 0.000 0.452 147 I N 5.532 126.127 120.570 0.043 0.000 3.790 147 I HA 0.269 4.439 4.170 0.000 0.000 0.305 147 I C -0.329 175.884 176.117 0.160 0.000 1.253 147 I CA 0.246 61.591 61.300 0.075 0.000 1.355 147 I CB -0.931 37.111 38.000 0.069 0.000 1.137 147 I HN 0.711 nan 8.210 nan 0.000 0.435 148 Y N 1.270 121.556 120.300 -0.024 0.000 2.573 148 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 148 Y C -1.736 174.149 175.900 -0.024 0.000 1.170 148 Y CA -1.328 56.759 58.100 -0.022 0.000 1.078 148 Y CB 1.040 39.488 38.460 -0.020 0.000 1.341 148 Y HN 0.207 nan 8.280 nan 0.000 0.459 149 E N 3.082 122.781 120.200 -0.834 0.000 2.375 149 E HA 0.605 4.955 4.350 0.000 0.000 0.280 149 E C -2.171 173.978 176.600 -0.751 0.000 0.972 149 E CA -1.131 54.890 56.400 -0.633 0.000 0.782 149 E CB 2.371 31.910 29.700 -0.268 0.000 1.229 149 E HN 0.517 nan 8.360 nan 0.000 0.439 150 K N 2.449 122.583 120.400 -0.443 0.000 2.652 150 K HA 0.523 4.843 4.320 0.000 0.000 0.249 150 K C -1.812 174.716 176.600 -0.120 0.000 0.986 150 K CA -0.269 55.866 56.287 -0.253 0.000 0.867 150 K CB 0.930 33.334 32.500 -0.161 0.000 1.201 150 K HN 0.658 nan 8.250 nan 0.000 0.450 151 L N 3.629 124.793 121.223 -0.097 0.000 2.350 151 L HA 0.686 5.026 4.340 0.000 0.000 0.260 151 L C -2.070 174.776 176.870 -0.040 0.000 1.015 151 L CA -2.460 52.344 54.840 -0.060 0.000 0.821 151 L CB 1.637 43.655 42.059 -0.068 0.000 1.370 151 L HN 0.486 nan 8.230 nan 0.000 0.416 152 P HA 0.100 nan 4.420 nan 0.000 0.269 152 P C 0.210 177.499 177.300 -0.019 0.000 1.209 152 P CA -0.151 62.941 63.100 -0.013 0.000 0.776 152 P CB 0.904 32.602 31.700 -0.002 0.000 0.876 153 A N 2.557 125.369 122.820 -0.014 0.000 1.933 153 A HA -0.162 4.158 4.320 0.000 0.000 0.218 153 A C 1.195 178.771 177.584 -0.014 0.000 1.175 153 A CA 1.903 53.931 52.037 -0.016 0.000 0.628 153 A CB -0.855 18.139 19.000 -0.011 0.000 0.814 153 A HN 0.673 nan 8.150 nan 0.000 0.444 154 D N -0.945 119.451 120.400 -0.007 0.000 2.525 154 D HA 0.119 4.759 4.640 0.000 0.000 0.229 154 D C 0.920 177.217 176.300 -0.005 0.000 1.202 154 D CA -0.418 53.580 54.000 -0.004 0.000 0.828 154 D CB -0.762 40.042 40.800 0.006 0.000 1.008 154 D HN 0.421 nan 8.370 nan 0.000 0.493 155 I N 1.126 121.688 120.570 -0.014 0.000 2.399 155 I HA -0.328 3.842 4.170 0.000 0.000 0.254 155 I C 2.366 178.464 176.117 -0.032 0.000 1.146 155 I CA 1.250 62.538 61.300 -0.019 0.000 1.412 155 I CB 0.152 38.134 38.000 -0.031 0.000 1.076 155 I HN 0.057 nan 8.210 nan 0.000 0.432 156 R N 0.458 120.937 120.500 -0.036 0.000 2.152 156 R HA -0.175 4.166 4.340 0.000 0.000 0.232 156 R C 1.591 177.861 176.300 -0.050 0.000 1.117 156 R CA 1.828 57.899 56.100 -0.049 0.000 0.981 156 R CB -0.623 29.652 30.300 -0.041 0.000 0.870 156 R HN 0.413 nan 8.270 nan 0.000 0.451 157 E N 0.144 120.329 120.200 -0.025 0.000 2.474 157 E HA 0.082 4.432 4.350 0.000 0.000 0.194 157 E C 0.018 176.622 176.600 0.007 0.000 1.041 157 E CA -0.061 56.333 56.400 -0.010 0.000 0.874 157 E CB 0.379 30.088 29.700 0.015 0.000 0.914 157 E HN 0.332 nan 8.360 nan 0.000 0.498 158 R N -0.501 120.002 120.500 0.005 0.000 2.608 158 R HA 0.355 4.695 4.340 0.000 0.000 0.255 158 R C -0.806 175.508 176.300 0.024 0.000 1.086 158 R CA -0.724 55.413 56.100 0.063 0.000 1.125 158 R CB 0.673 31.018 30.300 0.076 0.000 1.193 158 R HN -0.050 nan 8.270 nan 0.000 0.553 159 W N 0.723 122.019 121.300 -0.007 0.000 2.417 159 W HA 0.416 5.076 4.660 0.000 0.000 0.317 159 W C -0.449 176.065 176.519 -0.007 0.000 1.121 159 W CA -0.306 57.036 57.345 -0.005 0.000 1.208 159 W CB 1.693 31.151 29.460 -0.003 0.000 1.253 159 W HN 0.174 nan 8.180 nan 0.000 0.533 160 V N 5.972 126.003 119.914 0.194 0.000 2.487 160 V HA 0.528 4.648 4.120 0.000 0.000 0.298 160 V C -0.528 175.640 176.094 0.124 0.000 1.028 160 V CA -1.123 61.246 62.300 0.117 0.000 0.860 160 V CB 1.428 33.270 31.823 0.030 0.000 0.991 160 V HN 0.423 nan 8.190 nan 0.000 0.427 161 M N 7.556 127.215 119.600 0.099 0.000 2.206 161 M HA 0.360 4.840 4.480 0.000 0.000 0.353 161 M C -0.504 175.842 176.300 0.076 0.000 1.242 161 M CA -0.208 55.146 55.300 0.091 0.000 1.179 161 M CB 0.907 33.543 32.600 0.060 0.000 1.374 161 M HN 0.588 nan 8.290 nan 0.000 0.427 162 L N 5.825 127.108 121.223 0.100 0.000 2.313 162 L HA 0.397 4.737 4.340 0.000 0.000 0.282 162 L C -0.975 176.005 176.870 0.184 0.000 1.092 162 L CA -0.261 54.632 54.840 0.089 0.000 0.831 162 L CB 0.553 42.624 42.059 0.020 0.000 1.159 162 L HN 0.660 nan 8.230 nan 0.000 0.442 163 L N 5.307 126.598 121.223 0.112 0.000 2.280 163 L HA 0.508 4.848 4.340 0.000 0.000 0.287 163 L C -0.723 176.211 176.870 0.108 0.000 1.023 163 L CA -0.419 54.480 54.840 0.098 0.000 0.819 163 L CB 1.528 43.605 42.059 0.031 0.000 1.212 163 L HN 0.483 nan 8.230 nan 0.000 0.420 164 D N 4.640 125.128 120.400 0.147 0.000 2.591 164 D HA 0.200 4.840 4.640 0.000 0.000 0.222 164 D C -2.105 174.178 176.300 -0.027 0.000 1.360 164 D CA -1.180 52.886 54.000 0.111 0.000 0.967 164 D CB 3.039 43.977 40.800 0.230 0.000 1.456 164 D HN 0.105 nan 8.370 nan 0.000 0.588 165 P HA -0.037 nan 4.420 nan 0.000 0.220 165 P C 0.437 177.575 177.300 -0.269 0.000 1.148 165 P CA 0.732 63.579 63.100 -0.421 0.000 0.803 165 P CB 0.617 31.677 31.700 -1.066 0.000 0.782 166 M N -0.930 118.606 119.600 -0.106 0.000 2.326 166 M HA 0.318 4.798 4.480 0.000 0.000 0.306 166 M C -1.205 175.140 176.300 0.076 0.000 1.054 166 M CA -0.681 54.618 55.300 -0.002 0.000 0.922 166 M CB 2.901 35.544 32.600 0.072 0.000 1.632 166 M HN -0.225 nan 8.290 nan 0.000 0.436 167 C N 3.949 123.298 119.300 0.080 0.000 2.362 167 C HA 0.828 5.289 4.460 0.000 0.000 0.309 167 C C 0.802 175.843 174.990 0.084 0.000 1.110 167 C CA -0.183 58.913 59.018 0.130 0.000 1.485 167 C CB -0.786 27.077 27.740 0.205 0.000 1.949 167 C HN 1.029 nan 8.230 nan 0.000 0.419 168 A N 3.735 126.597 122.820 0.070 0.000 2.250 168 A HA 0.161 4.481 4.320 0.000 0.000 0.222 168 A C 2.066 179.681 177.584 0.052 0.000 1.768 168 A CA 1.303 53.380 52.037 0.067 0.000 0.660 168 A CB -1.037 18.002 19.000 0.066 0.000 1.318 168 A HN 0.973 nan 8.150 nan 0.000 0.527 169 T N -3.572 110.998 114.554 0.027 0.000 3.067 169 T HA 0.380 4.730 4.350 0.000 0.000 0.261 169 T C 1.115 175.806 174.700 -0.014 0.000 1.110 169 T CA 1.384 63.486 62.100 0.004 0.000 1.113 169 T CB 0.167 68.998 68.868 -0.061 0.000 0.917 169 T HN 2.016 nan 8.240 nan 0.000 0.499 170 A N 0.080 122.893 122.820 -0.011 0.000 3.172 170 A HA -0.130 4.190 4.320 0.000 0.000 0.263 170 A C 1.918 179.465 177.584 -0.061 0.000 1.215 170 A CA 1.518 53.538 52.037 -0.029 0.000 1.065 170 A CB -2.517 16.466 19.000 -0.028 0.000 1.148 170 A HN 0.990 nan 8.150 nan 0.000 0.904 171 G N 0.172 108.933 108.800 -0.065 0.000 2.459 171 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 171 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 171 G C 1.843 176.698 174.900 -0.076 0.000 1.183 171 G CA 1.982 47.038 45.100 -0.072 0.000 0.776 171 G HN 1.584 nan 8.290 nan 0.000 0.552 172 S N 0.121 115.774 115.700 -0.078 0.000 2.368 172 S HA -0.099 4.371 4.470 0.000 0.000 0.225 172 S C 2.268 176.791 174.600 -0.129 0.000 1.030 172 S CA 1.189 59.339 58.200 -0.083 0.000 0.999 172 S CB -0.596 62.570 63.200 -0.057 0.000 0.844 172 S HN 0.201 nan 8.310 nan 0.000 0.459 173 V N 1.039 120.846 119.914 -0.179 0.000 2.548 173 V HA -0.118 4.002 4.120 0.000 0.000 0.249 173 V C 2.357 178.269 176.094 -0.303 0.000 1.055 173 V CA 1.534 63.634 62.300 -0.334 0.000 1.065 173 V CB -0.822 30.622 31.823 -0.633 0.000 0.681 173 V HN 0.732 nan 8.190 nan 0.000 0.462 174 C N 0.070 119.271 119.300 -0.165 0.000 2.440 174 C HA -0.069 4.391 4.460 0.000 0.000 0.278 174 C C 2.602 177.552 174.990 -0.066 0.000 1.295 174 C CA 1.502 60.504 59.018 -0.027 0.000 1.738 174 C CB -0.871 26.938 27.740 0.114 0.000 1.987 174 C HN 0.722 nan 8.230 nan 0.000 0.492 175 K N 1.774 122.127 120.400 -0.079 0.000 2.057 175 K HA -0.046 4.274 4.320 0.000 0.000 0.206 175 K C 1.995 178.522 176.600 -0.121 0.000 1.050 175 K CA 1.782 58.024 56.287 -0.074 0.000 0.935 175 K CB -0.388 32.075 32.500 -0.062 0.000 0.715 175 K HN 0.324 nan 8.250 nan 0.000 0.439 176 A N 1.043 123.768 122.820 -0.159 0.000 1.933 176 A HA -0.099 4.221 4.320 0.000 0.000 0.218 176 A C 2.174 179.617 177.584 -0.234 0.000 1.175 176 A CA 1.663 53.594 52.037 -0.176 0.000 0.628 176 A CB -0.661 18.225 19.000 -0.190 0.000 0.814 176 A HN 0.383 nan 8.150 nan 0.000 0.444 177 I N -0.658 119.708 120.570 -0.341 0.000 2.252 177 I HA -0.244 3.926 4.170 0.000 0.000 0.245 177 I C 2.554 178.427 176.117 -0.408 0.000 1.102 177 I CA 1.678 62.687 61.300 -0.485 0.000 1.385 177 I CB -0.521 36.957 38.000 -0.869 0.000 1.064 177 I HN 0.580 nan 8.210 nan 0.000 0.414 178 E N 1.357 121.384 120.200 -0.289 0.000 2.033 178 E HA -0.288 4.062 4.350 0.000 0.000 0.199 178 E C 2.343 178.875 176.600 -0.112 0.000 1.011 178 E CA 2.488 58.814 56.400 -0.123 0.000 0.815 178 E CB -0.134 29.555 29.700 -0.017 0.000 0.755 178 E HN 0.339 nan 8.360 nan 0.000 0.451 179 V N 0.504 120.351 119.914 -0.111 0.000 2.392 179 V HA -0.219 3.901 4.120 0.000 0.000 0.249 179 V C 2.199 178.230 176.094 -0.106 0.000 1.059 179 V CA 1.481 63.724 62.300 -0.095 0.000 1.051 179 V CB -0.407 31.364 31.823 -0.086 0.000 0.658 179 V HN 0.252 nan 8.190 nan 0.000 0.455 180 L N -0.182 120.958 121.223 -0.137 0.000 2.017 180 L HA -0.099 4.242 4.340 0.000 0.000 0.208 180 L C 2.595 179.392 176.870 -0.121 0.000 1.073 180 L CA 2.182 56.943 54.840 -0.132 0.000 0.745 180 L CB -1.495 40.468 42.059 -0.160 0.000 0.894 180 L HN 0.346 nan 8.230 nan 0.000 0.432 181 L N -1.029 120.110 121.223 -0.139 0.000 2.042 181 L HA -0.255 4.085 4.340 0.000 0.000 0.210 181 L C 2.755 179.584 176.870 -0.069 0.000 1.076 181 L CA 1.269 56.048 54.840 -0.103 0.000 0.749 181 L CB -0.497 41.508 42.059 -0.090 0.000 0.893 181 L HN 0.292 nan 8.230 nan 0.000 0.432 182 R N -0.008 120.453 120.500 -0.065 0.000 2.105 182 R HA -0.175 4.165 4.340 0.000 0.000 0.239 182 R C 2.144 178.414 176.300 -0.051 0.000 1.135 182 R CA 1.150 57.221 56.100 -0.049 0.000 0.967 182 R CB -0.019 30.253 30.300 -0.046 0.000 0.861 182 R HN 0.201 nan 8.270 nan 0.000 0.442 183 L N -0.494 120.692 121.223 -0.062 0.000 2.362 183 L HA 0.053 4.393 4.340 0.000 0.000 0.219 183 L C 1.405 178.242 176.870 -0.055 0.000 1.134 183 L CA 2.030 56.835 54.840 -0.059 0.000 0.807 183 L CB -0.474 41.545 42.059 -0.066 0.000 0.927 183 L HN 0.659 nan 8.230 nan 0.000 0.447 184 G N -1.431 107.333 108.800 -0.060 0.000 2.175 184 G HA2 -0.196 3.764 3.960 0.000 0.000 0.182 184 G HA3 -0.196 3.764 3.960 0.000 0.000 0.182 184 G C 0.210 175.065 174.900 -0.075 0.000 1.003 184 G CA 0.035 45.100 45.100 -0.058 0.000 0.666 184 G HN 0.072 nan 8.290 nan 0.000 0.506 185 V N 2.660 122.520 119.914 -0.090 0.000 2.614 185 V HA 0.342 4.462 4.120 0.000 0.000 0.291 185 V C 0.548 176.562 176.094 -0.133 0.000 1.049 185 V CA -0.476 61.754 62.300 -0.116 0.000 1.038 185 V CB 1.319 33.069 31.823 -0.121 0.000 0.980 185 V HN 0.262 nan 8.190 nan 0.000 0.481 186 K N 4.433 124.732 120.400 -0.169 0.000 2.349 186 K HA 0.121 4.442 4.320 0.000 0.000 0.288 186 K C 1.120 177.612 176.600 -0.181 0.000 1.058 186 K CA -0.033 56.154 56.287 -0.167 0.000 0.953 186 K CB 0.733 33.113 32.500 -0.201 0.000 0.997 186 K HN 0.787 nan 8.250 nan 0.000 0.477 187 E N 3.163 123.293 120.200 -0.117 0.000 2.108 187 E HA -0.286 4.064 4.350 0.000 0.000 0.203 187 E C 1.136 177.682 176.600 -0.089 0.000 1.022 187 E CA 1.900 58.247 56.400 -0.089 0.000 0.823 187 E CB 0.294 29.990 29.700 -0.005 0.000 0.744 187 E HN 0.640 nan 8.360 nan 0.000 0.456 188 E N 0.323 120.463 120.200 -0.099 0.000 2.472 188 E HA -0.195 4.155 4.350 0.000 0.000 0.200 188 E C 1.311 177.743 176.600 -0.280 0.000 1.046 188 E CA 0.793 57.136 56.400 -0.095 0.000 0.871 188 E CB -0.187 29.468 29.700 -0.074 0.000 0.806 188 E HN 0.271 nan 8.360 nan 0.000 0.533 189 R N 0.434 120.660 120.500 -0.457 0.000 2.466 189 R HA 0.370 4.710 4.340 0.000 0.000 0.279 189 R C 0.053 176.174 176.300 -0.297 0.000 0.976 189 R CA -0.167 55.413 56.100 -0.868 0.000 1.081 189 R CB 0.296 29.926 30.300 -1.116 0.000 1.215 189 R HN 0.122 nan 8.270 nan 0.000 0.546 190 I N 1.340 121.851 120.570 -0.099 0.000 2.354 190 I HA 0.287 4.458 4.170 0.000 0.000 0.292 190 I C -0.248 175.948 176.117 0.131 0.000 0.989 190 I CA -0.543 60.762 61.300 0.009 0.000 1.188 190 I CB 1.772 39.728 38.000 -0.073 0.000 1.342 190 I HN -0.088 nan 8.210 nan 0.000 0.457 191 I N 6.700 127.380 120.570 0.184 0.000 2.390 191 I HA 0.218 4.388 4.170 0.000 0.000 0.283 191 I C -0.683 175.564 176.117 0.218 0.000 1.016 191 I CA -0.570 60.857 61.300 0.211 0.000 1.151 191 I CB 1.097 39.226 38.000 0.215 0.000 1.293 191 I HN 0.378 nan 8.210 nan 0.000 0.458 192 F N 8.372 128.330 119.950 0.014 0.000 2.444 192 F HA 0.400 4.927 4.527 0.000 0.000 0.360 192 F C -0.260 175.531 175.800 -0.015 0.000 1.106 192 F CA -0.854 57.129 58.000 -0.027 0.000 1.170 192 F CB 0.799 39.758 39.000 -0.068 0.000 1.113 192 F HN 0.045 nan 8.300 nan 0.000 0.521 193 V N 7.741 127.666 119.914 0.018 0.000 2.350 193 V HA 0.339 4.459 4.120 0.000 0.000 0.276 193 V C -0.067 175.802 176.094 -0.374 0.000 1.028 193 V CA -0.771 61.425 62.300 -0.174 0.000 0.860 193 V CB 1.019 32.806 31.823 -0.059 0.000 0.990 193 V HN 0.820 nan 8.190 nan 0.000 0.453 194 N N 4.047 122.454 118.700 -0.489 0.000 2.284 194 N HA 0.498 5.238 4.740 0.000 0.000 0.289 194 N C 0.157 175.485 175.510 -0.303 0.000 1.179 194 N CA -0.675 52.076 53.050 -0.499 0.000 0.774 194 N CB 2.787 40.750 38.487 -0.873 0.000 1.548 194 N HN 0.407 nan 8.380 nan 0.000 0.473 195 I N 0.688 121.102 120.570 -0.261 0.000 2.499 195 I HA 0.185 4.355 4.170 0.000 0.000 0.243 195 I C 0.562 176.607 176.117 -0.120 0.000 1.085 195 I CA 0.422 61.613 61.300 -0.182 0.000 1.422 195 I CB 0.277 38.153 38.000 -0.206 0.000 1.165 195 I HN 0.331 nan 8.210 nan 0.000 0.440 196 L N 0.957 122.118 121.223 -0.104 0.000 2.365 196 L HA 0.727 5.067 4.340 0.000 0.000 0.273 196 L C -1.035 175.815 176.870 -0.033 0.000 1.000 196 L CA -0.460 54.358 54.840 -0.037 0.000 0.819 196 L CB 1.945 44.019 42.059 0.025 0.000 1.284 196 L HN 0.077 nan 8.230 nan 0.000 0.418 197 A N 3.250 126.062 122.820 -0.013 0.000 2.515 197 A HA 0.907 5.227 4.320 0.000 0.000 0.296 197 A C -1.170 176.435 177.584 0.035 0.000 1.094 197 A CA -0.418 51.622 52.037 0.005 0.000 0.718 197 A CB 1.868 20.854 19.000 -0.024 0.000 1.307 197 A HN 0.779 nan 8.150 nan 0.000 0.408 198 A N 1.550 124.399 122.820 0.048 0.000 2.324 198 A HA 0.753 5.073 4.320 0.000 0.000 0.330 198 A C -2.022 175.594 177.584 0.054 0.000 1.165 198 A CA -1.818 50.254 52.037 0.058 0.000 0.813 198 A CB 0.605 19.646 19.000 0.069 0.000 1.197 198 A HN 0.449 nan 8.150 nan 0.000 0.484 199 P HA -0.275 nan 4.420 nan 0.000 0.216 199 P C 1.561 178.904 177.300 0.071 0.000 1.150 199 P CA 1.847 64.996 63.100 0.082 0.000 0.843 199 P CB 0.133 31.894 31.700 0.102 0.000 0.787 200 Q N -0.237 119.604 119.800 0.068 0.000 2.050 200 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 200 Q C 2.202 178.223 176.000 0.035 0.000 0.980 200 Q CA 2.196 58.036 55.803 0.062 0.000 0.840 200 Q CB -1.425 27.352 28.738 0.066 0.000 0.898 200 Q HN 0.161 nan 8.270 nan 0.000 0.424 201 G N 1.299 110.118 108.800 0.031 0.000 2.418 201 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 201 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 201 G C 1.443 176.330 174.900 -0.021 0.000 1.158 201 G CA 1.009 46.119 45.100 0.016 0.000 0.771 201 G HN 0.374 nan 8.290 nan 0.000 0.545 202 I N 0.860 121.408 120.570 -0.037 0.000 2.127 202 I HA -0.194 3.976 4.170 0.000 0.000 0.241 202 I C 2.838 178.814 176.117 -0.235 0.000 1.075 202 I CA 1.484 62.706 61.300 -0.131 0.000 1.334 202 I CB -0.214 37.692 38.000 -0.157 0.000 1.040 202 I HN 0.275 nan 8.210 nan 0.000 0.405 203 E N 0.260 120.366 120.200 -0.157 0.000 2.118 203 E HA -0.279 4.071 4.350 0.000 0.000 0.195 203 E C 2.290 178.900 176.600 0.017 0.000 0.992 203 E CA 0.959 57.349 56.400 -0.017 0.000 0.804 203 E CB -0.336 29.464 29.700 0.168 0.000 0.741 203 E HN 0.430 nan 8.360 nan 0.000 0.458 204 R N 1.113 121.601 120.500 -0.019 0.000 2.075 204 R HA -0.112 4.228 4.340 0.000 0.000 0.232 204 R C 2.581 178.832 176.300 -0.081 0.000 1.126 204 R CA 1.208 57.288 56.100 -0.034 0.000 0.963 204 R CB -0.552 29.728 30.300 -0.034 0.000 0.858 204 R HN 0.197 nan 8.270 nan 0.000 0.435 205 V N 0.444 120.273 119.914 -0.142 0.000 2.287 205 V HA -0.242 3.878 4.120 0.000 0.000 0.248 205 V C 1.788 177.719 176.094 -0.272 0.000 1.053 205 V CA 1.909 64.072 62.300 -0.229 0.000 1.027 205 V CB -0.512 31.090 31.823 -0.367 0.000 0.646 205 V HN 0.222 nan 8.190 nan 0.000 0.447 206 F N 0.440 120.368 119.950 -0.036 0.000 2.456 206 F HA 0.124 4.651 4.527 0.000 0.000 0.298 206 F C 2.434 178.252 175.800 0.031 0.000 1.104 206 F CA 1.608 59.620 58.000 0.020 0.000 1.435 206 F CB -0.534 38.485 39.000 0.031 0.000 1.078 206 F HN 0.137 nan 8.300 nan 0.000 0.546 207 K N 0.661 121.136 120.400 0.125 0.000 2.057 207 K HA -0.143 4.177 4.320 0.000 0.000 0.206 207 K C 1.706 178.252 176.600 -0.089 0.000 1.050 207 K CA 1.523 57.842 56.287 0.053 0.000 0.935 207 K CB 0.010 32.527 32.500 0.027 0.000 0.715 207 K HN 0.330 nan 8.250 nan 0.000 0.439 208 E N -0.983 119.067 120.200 -0.251 0.000 2.190 208 E HA -0.096 4.254 4.350 0.000 0.000 0.191 208 E C -0.134 175.921 176.600 -0.907 0.000 0.978 208 E CA 0.703 56.709 56.400 -0.657 0.000 0.839 208 E CB 0.247 29.395 29.700 -0.921 0.000 0.787 208 E HN 0.292 nan 8.360 nan 0.000 0.473 209 Y N 0.483 120.771 120.300 -0.019 0.000 2.535 209 Y HA 0.223 4.773 4.550 0.000 0.000 0.351 209 Y C -1.961 173.996 175.900 0.094 0.000 1.050 209 Y CA -2.332 55.764 58.100 -0.006 0.000 1.168 209 Y CB 0.974 39.387 38.460 -0.078 0.000 1.116 209 Y HN -0.039 nan 8.280 nan 0.000 0.654 210 P HA -0.202 nan 4.420 nan 0.000 0.220 210 P C 0.606 178.108 177.300 0.337 0.000 1.144 210 P CA 1.485 64.796 63.100 0.351 0.000 0.800 210 P CB 0.500 32.318 31.700 0.196 0.000 0.772 211 K N -0.043 120.506 120.400 0.247 0.000 2.426 211 K HA 0.102 4.422 4.320 0.000 0.000 0.193 211 K C 1.181 177.904 176.600 0.204 0.000 1.028 211 K CA 0.048 56.449 56.287 0.189 0.000 1.047 211 K CB 0.121 32.686 32.500 0.108 0.000 0.821 211 K HN 0.163 nan 8.250 nan 0.000 0.513 212 V N -0.284 119.778 119.914 0.247 0.000 3.214 212 V HA 0.339 4.459 4.120 0.000 0.000 0.306 212 V C -0.158 176.149 176.094 0.355 0.000 1.078 212 V CA -0.914 61.505 62.300 0.197 0.000 1.077 212 V CB 0.911 32.773 31.823 0.064 0.000 1.121 212 V HN 0.004 nan 8.190 nan 0.000 0.468 213 R N 1.938 122.615 120.500 0.296 0.000 2.637 213 R HA 0.742 5.082 4.340 0.000 0.000 0.291 213 R C -0.571 175.916 176.300 0.312 0.000 0.963 213 R CA -0.498 55.800 56.100 0.331 0.000 0.901 213 R CB 1.844 32.299 30.300 0.259 0.000 1.160 213 R HN 0.992 nan 8.270 nan 0.000 0.457 214 M N 2.846 122.649 119.600 0.338 0.000 2.326 214 M HA 0.510 4.990 4.480 0.000 0.000 0.306 214 M C -1.632 174.716 176.300 0.080 0.000 1.054 214 M CA -0.796 54.623 55.300 0.199 0.000 0.922 214 M CB 1.815 34.559 32.600 0.239 0.000 1.632 214 M HN 0.338 nan 8.290 nan 0.000 0.436 215 V N 3.477 123.366 119.914 -0.041 0.000 2.409 215 V HA 0.678 4.798 4.120 0.000 0.000 0.291 215 V C -0.243 175.761 176.094 -0.149 0.000 1.020 215 V CA -0.440 61.826 62.300 -0.055 0.000 0.848 215 V CB 1.516 33.319 31.823 -0.034 0.000 0.990 215 V HN 0.938 nan 8.190 nan 0.000 0.430 216 T N 2.834 117.322 114.554 -0.110 0.000 2.901 216 T HA 0.716 5.066 4.350 0.000 0.000 0.293 216 T C 0.638 175.290 174.700 -0.080 0.000 1.084 216 T CA 0.357 62.374 62.100 -0.139 0.000 1.008 216 T CB 2.183 70.970 68.868 -0.135 0.000 1.170 216 T HN 0.706 nan 8.240 nan 0.000 0.509 217 A N 1.166 123.939 122.820 -0.078 0.000 2.197 217 A HA 0.823 5.143 4.320 0.000 0.000 0.210 217 A C 0.809 178.378 177.584 -0.025 0.000 1.180 217 A CA 0.626 52.636 52.037 -0.046 0.000 0.846 217 A CB -0.106 18.866 19.000 -0.047 0.000 0.884 217 A HN 1.482 nan 8.150 nan 0.000 0.487 218 A N -1.031 121.773 122.820 -0.026 0.000 2.582 218 A HA 0.553 4.873 4.320 0.000 0.000 0.297 218 A C -1.446 176.140 177.584 0.004 0.000 1.059 218 A CA -0.324 51.711 52.037 -0.003 0.000 0.705 218 A CB 0.804 19.808 19.000 0.007 0.000 1.279 218 A HN 0.474 nan 8.150 nan 0.000 0.404 219 V N 2.631 122.558 119.914 0.021 0.000 2.357 219 V HA 0.427 4.547 4.120 0.000 0.000 0.284 219 V C -0.514 175.604 176.094 0.040 0.000 1.018 219 V CA -0.514 61.806 62.300 0.033 0.000 0.841 219 V CB 1.327 33.178 31.823 0.047 0.000 0.991 219 V HN 0.910 nan 8.190 nan 0.000 0.437 220 D N 1.861 122.289 120.400 0.046 0.000 2.432 220 D HA 0.363 5.003 4.640 0.000 0.000 0.258 220 D C 1.141 177.473 176.300 0.053 0.000 1.146 220 D CA -0.370 53.660 54.000 0.050 0.000 1.015 220 D CB 1.541 42.376 40.800 0.058 0.000 1.107 220 D HN 0.516 nan 8.370 nan 0.000 0.529 221 I N -1.019 119.581 120.570 0.050 0.000 2.233 221 I HA 0.013 4.183 4.170 0.000 0.000 0.243 221 I C 0.756 176.905 176.117 0.053 0.000 1.093 221 I CA 0.951 62.280 61.300 0.049 0.000 1.380 221 I CB 0.011 38.035 38.000 0.041 0.000 1.067 221 I HN 0.457 nan 8.210 nan 0.000 0.413 222 C N -0.880 118.453 119.300 0.055 0.000 3.293 222 C HA 0.767 5.227 4.460 0.000 0.000 0.362 222 C C -0.883 174.146 174.990 0.066 0.000 1.539 222 C CA -1.258 57.794 59.018 0.057 0.000 1.201 222 C CB 0.651 28.419 27.740 0.046 0.000 1.770 222 C HN 0.638 nan 8.230 nan 0.000 0.440 223 L N 2.494 123.755 121.223 0.062 0.000 2.342 223 L HA 0.801 5.141 4.340 0.000 0.000 0.271 223 L C -0.445 176.440 176.870 0.024 0.000 1.008 223 L CA -0.422 54.459 54.840 0.069 0.000 0.818 223 L CB 1.491 43.604 42.059 0.091 0.000 1.296 223 L HN 1.107 nan 8.230 nan 0.000 0.427 224 N N 1.224 119.925 118.700 0.003 0.000 2.502 224 N HA 0.295 5.035 4.740 0.000 0.000 0.280 224 N C 0.376 175.720 175.510 -0.277 0.000 1.223 224 N CA -0.058 52.950 53.050 -0.070 0.000 0.966 224 N CB 0.596 39.081 38.487 -0.004 0.000 1.203 224 N HN 0.578 nan 8.380 nan 0.000 0.565 225 S N -0.361 115.173 115.700 -0.276 0.000 2.420 225 S HA -0.097 4.373 4.470 0.000 0.000 0.237 225 S C 1.300 175.419 174.600 -0.801 0.000 1.023 225 S CA 0.929 58.851 58.200 -0.463 0.000 0.991 225 S CB -0.285 62.782 63.200 -0.222 0.000 0.792 225 S HN 0.533 nan 8.310 nan 0.000 0.488 226 R N -0.336 119.890 120.500 -0.457 0.000 2.317 226 R HA 0.153 4.493 4.340 0.000 0.000 0.208 226 R C -0.542 175.613 176.300 -0.242 0.000 0.914 226 R CA -0.015 55.928 56.100 -0.261 0.000 1.060 226 R CB 0.037 30.381 30.300 0.074 0.000 1.015 226 R HN 0.453 nan 8.270 nan 0.000 0.498 227 Y N -2.994 117.260 120.300 -0.078 0.000 4.457 227 Y HA -0.262 4.288 4.550 0.000 0.000 0.240 227 Y C -0.688 175.061 175.900 -0.253 0.000 1.133 227 Y CA -0.116 57.889 58.100 -0.158 0.000 2.074 227 Y CB -2.978 35.370 38.460 -0.185 0.000 1.625 227 Y HN 0.059 nan 8.280 nan 0.000 0.704 228 Y N 0.330 120.682 120.300 0.087 0.000 2.361 228 Y HA 0.592 5.142 4.550 0.000 0.000 0.332 228 Y C 0.924 176.865 175.900 0.068 0.000 1.101 228 Y CA -1.682 56.469 58.100 0.085 0.000 1.137 228 Y CB 0.773 39.269 38.460 0.060 0.000 1.207 228 Y HN -0.007 nan 8.280 nan 0.000 0.463 229 I N 3.364 124.093 120.570 0.265 0.000 2.634 229 I HA 0.234 4.404 4.170 0.000 0.000 0.284 229 I C -0.241 175.962 176.117 0.144 0.000 1.124 229 I CA -0.162 61.238 61.300 0.166 0.000 1.417 229 I CB 0.681 38.770 38.000 0.147 0.000 1.396 229 I HN 0.305 nan 8.210 nan 0.000 0.571 230 V N 7.754 127.728 119.914 0.101 0.000 2.876 230 V HA 0.455 4.575 4.120 0.000 0.000 0.312 230 V C -1.866 174.264 176.094 0.060 0.000 1.085 230 V CA -1.635 60.710 62.300 0.076 0.000 0.945 230 V CB 2.373 34.234 31.823 0.063 0.000 1.017 230 V HN 0.608 nan 8.190 nan 0.000 0.428 231 P HA 0.079 nan 4.420 nan 0.000 0.225 231 P C 0.933 178.268 177.300 0.058 0.000 1.148 231 P CA 1.718 64.845 63.100 0.046 0.000 0.779 231 P CB -0.258 31.463 31.700 0.036 0.000 0.780 232 G N 1.352 110.197 108.800 0.076 0.000 2.591 232 G HA2 -0.276 3.684 3.960 0.000 0.000 0.278 232 G HA3 -0.276 3.684 3.960 0.000 0.000 0.278 232 G C 0.360 175.323 174.900 0.105 0.000 1.293 232 G CA 0.208 45.370 45.100 0.103 0.000 0.930 232 G HN 0.441 nan 8.290 nan 0.000 0.562 233 I N 0.403 121.054 120.570 0.134 0.000 4.620 233 I HA 0.495 4.665 4.170 0.000 0.000 0.347 233 I C 1.174 177.350 176.117 0.100 0.000 1.302 233 I CA 1.771 63.165 61.300 0.157 0.000 1.277 233 I CB -0.356 37.809 38.000 0.274 0.000 1.566 233 I HN 2.568 nan 8.210 nan 0.000 0.547 234 G N 2.266 111.087 108.800 0.035 0.000 2.527 234 G HA2 -0.235 3.725 3.960 0.000 0.000 0.227 234 G HA3 -0.235 3.725 3.960 0.000 0.000 0.227 234 G C -0.678 174.224 174.900 0.003 0.000 1.291 234 G CA 0.111 45.130 45.100 -0.135 0.000 0.904 234 G HN 0.386 nan 8.290 nan 0.000 0.577 235 D N 0.480 120.859 120.400 -0.034 0.000 2.393 235 D HA 0.362 5.002 4.640 0.000 0.000 0.232 235 D C 1.322 177.729 176.300 0.179 0.000 1.192 235 D CA -0.248 53.865 54.000 0.188 0.000 0.882 235 D CB 0.351 41.251 40.800 0.167 0.000 1.038 235 D HN 0.294 nan 8.370 nan 0.000 0.499 236 F N 3.717 123.770 119.950 0.172 0.000 2.091 236 F HA -0.148 4.379 4.527 0.000 0.000 0.299 236 F C 2.183 178.108 175.800 0.209 0.000 1.103 236 F CA 2.213 60.343 58.000 0.216 0.000 1.228 236 F CB -0.207 38.925 39.000 0.219 0.000 0.984 236 F HN 0.491 nan 8.300 nan 0.000 0.477 237 G N -0.021 109.040 108.800 0.435 0.000 2.491 237 G HA2 -0.316 3.644 3.960 0.000 0.000 0.218 237 G HA3 -0.316 3.644 3.960 0.000 0.000 0.218 237 G C 1.348 176.434 174.900 0.310 0.000 1.180 237 G CA 1.235 46.589 45.100 0.424 0.000 0.774 237 G HN 0.460 nan 8.290 nan 0.000 0.562 238 D N 0.504 121.003 120.400 0.165 0.000 2.144 238 D HA -0.066 4.574 4.640 0.000 0.000 0.200 238 D C 2.557 178.823 176.300 -0.057 0.000 0.978 238 D CA 0.505 54.558 54.000 0.088 0.000 0.833 238 D CB -0.223 40.596 40.800 0.032 0.000 0.961 238 D HN 0.289 nan 8.370 nan 0.000 0.470 239 R N -0.033 120.319 120.500 -0.246 0.000 2.080 239 R HA -0.175 4.165 4.340 0.000 0.000 0.236 239 R C 2.399 178.300 176.300 -0.665 0.000 1.137 239 R CA 1.130 56.827 56.100 -0.673 0.000 0.943 239 R CB -0.564 29.036 30.300 -1.167 0.000 0.846 239 R HN 0.261 nan 8.270 nan 0.000 0.431 240 Y N 0.123 120.099 120.300 -0.539 0.000 2.163 240 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 240 Y C 1.670 177.348 175.900 -0.369 0.000 1.136 240 Y CA 1.621 59.520 58.100 -0.336 0.000 1.147 240 Y CB -0.107 38.088 38.460 -0.442 0.000 0.987 240 Y HN -0.084 nan 8.280 nan 0.000 0.509 241 F N -0.186 119.854 119.950 0.151 0.000 2.789 241 F HA 0.245 4.772 4.527 0.000 0.000 0.300 241 F C 1.826 177.624 175.800 -0.003 0.000 1.132 241 F CA 0.762 58.821 58.000 0.097 0.000 1.404 241 F CB -0.303 38.785 39.000 0.147 0.000 1.114 241 F HN 0.132 nan 8.300 nan 0.000 0.584 242 G N 0.799 109.630 108.800 0.051 0.000 2.198 242 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 242 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 242 G C 0.634 175.551 174.900 0.028 0.000 1.042 242 G CA 0.580 45.675 45.100 -0.008 0.000 0.791 242 G HN 0.418 nan 8.290 nan 0.000 0.502 243 T N -2.333 112.256 114.554 0.059 0.000 3.264 243 T HA 0.607 4.957 4.350 0.000 0.000 0.257 243 T C 0.838 175.550 174.700 0.019 0.000 0.976 243 T CA 0.416 62.544 62.100 0.048 0.000 0.908 243 T CB -0.042 68.869 68.868 0.072 0.000 1.082 243 T HN 0.574 nan 8.240 nan 0.000 0.567 244 M N 0.000 119.591 119.600 -0.014 0.000 2.572 244 M HA 0.000 4.480 4.480 0.000 0.000 0.227 244 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 244 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411