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 1jls_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 0.000 176.010 176.000 0.017 0.000 1.003 21 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 21 Q CB 0.000 28.746 28.738 0.013 0.000 1.108 22 E N 0.414 120.624 120.200 0.016 0.000 2.075 22 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 22 E C 1.332 177.942 176.600 0.017 0.000 0.969 22 E CA 1.019 57.429 56.400 0.017 0.000 0.815 22 E CB 0.255 29.963 29.700 0.014 0.000 0.776 22 E HN 0.552 nan 8.360 nan 0.000 0.457 23 E N 0.454 120.663 120.200 0.015 0.000 2.455 23 E HA -0.129 4.221 4.350 -0.001 0.000 0.202 23 E C 1.640 178.251 176.600 0.017 0.000 1.045 23 E CA 0.857 57.266 56.400 0.014 0.000 0.872 23 E CB -0.121 29.586 29.700 0.011 0.000 0.792 23 E HN 0.089 nan 8.360 nan 0.000 0.542 24 S N -0.895 114.817 115.700 0.019 0.000 2.341 24 S HA 0.019 4.489 4.470 -0.001 0.000 0.216 24 S C 1.822 176.440 174.600 0.030 0.000 1.034 24 S CA 0.748 58.961 58.200 0.022 0.000 0.964 24 S CB -0.252 62.961 63.200 0.021 0.000 0.882 24 S HN 0.367 nan 8.310 nan 0.000 0.469 25 I N 1.299 121.888 120.570 0.031 0.000 2.091 25 I HA -0.200 3.970 4.170 -0.001 0.000 0.239 25 I C 2.370 178.513 176.117 0.043 0.000 1.061 25 I CA 1.179 62.503 61.300 0.039 0.000 1.317 25 I CB -0.354 37.666 38.000 0.034 0.000 1.031 25 I HN 0.326 nan 8.210 nan 0.000 0.401 26 L N 0.527 121.769 121.223 0.033 0.000 2.079 26 L HA -0.269 4.070 4.340 -0.001 0.000 0.210 26 L C 2.473 179.366 176.870 0.037 0.000 1.081 26 L CA 1.842 56.701 54.840 0.031 0.000 0.752 26 L CB -0.679 41.392 42.059 0.020 0.000 0.896 26 L HN 0.223 nan 8.230 nan 0.000 0.433 27 Q N -0.804 119.015 119.800 0.033 0.000 2.167 27 Q HA -0.221 4.118 4.340 -0.001 0.000 0.202 27 Q C 1.832 177.855 176.000 0.039 0.000 0.970 27 Q CA 1.906 57.727 55.803 0.029 0.000 0.855 27 Q CB -0.117 28.633 28.738 0.021 0.000 0.911 27 Q HN 0.665 nan 8.270 nan 0.000 0.438 28 D N -0.391 120.042 120.400 0.055 0.000 2.077 28 D HA -0.155 4.484 4.640 -0.001 0.000 0.196 28 D C 1.598 177.982 176.300 0.138 0.000 0.986 28 D CA 1.549 55.594 54.000 0.075 0.000 0.829 28 D CB -0.206 40.644 40.800 0.083 0.000 0.983 28 D HN 0.463 nan 8.370 nan 0.000 0.453 29 I N -1.672 119.012 120.570 0.190 0.000 3.369 29 I HA 0.064 4.233 4.170 -0.001 0.000 0.288 29 I C 1.310 177.574 176.117 0.245 0.000 1.321 29 I CA 0.453 61.959 61.300 0.344 0.000 1.358 29 I CB -0.052 38.018 38.000 0.117 0.000 1.038 29 I HN 0.049 nan 8.210 nan 0.000 0.516 30 I N 0.957 121.600 120.570 0.122 0.000 3.339 30 I HA -0.062 4.107 4.170 -0.001 0.000 0.285 30 I C 2.340 178.470 176.117 0.022 0.000 1.201 30 I CA 1.329 62.666 61.300 0.061 0.000 1.434 30 I CB 0.249 38.269 38.000 0.033 0.000 1.152 30 I HN 0.431 nan 8.210 nan 0.000 0.443 31 T N -2.844 111.715 114.554 0.008 0.000 3.057 31 T HA 0.117 4.466 4.350 -0.001 0.000 0.254 31 T C 1.735 176.359 174.700 -0.128 0.000 1.094 31 T CA 0.292 62.365 62.100 -0.045 0.000 1.088 31 T CB -0.122 68.725 68.868 -0.034 0.000 0.934 31 T HN 0.179 nan 8.240 nan 0.000 0.497 32 R N -0.201 120.178 120.500 -0.201 0.000 2.432 32 R HA 0.342 4.681 4.340 -0.001 0.000 0.260 32 R C -0.862 174.798 176.300 -1.067 0.000 0.935 32 R CA -0.056 55.709 56.100 -0.558 0.000 1.080 32 R CB 0.383 30.303 30.300 -0.634 0.000 1.155 32 R HN 0.383 nan 8.270 nan 0.000 0.531 33 F N -0.601 119.234 119.950 -0.191 0.000 2.824 33 F HA 0.310 4.837 4.527 -0.001 0.000 0.368 33 F C -2.041 173.529 175.800 -0.383 0.000 1.398 33 F CA -2.004 55.752 58.000 -0.406 0.000 1.142 33 F CB 1.614 40.330 39.000 -0.473 0.000 1.997 33 F HN -0.205 nan 8.300 nan 0.000 0.598 34 P HA -0.183 nan 4.420 nan 0.000 0.218 34 P C 0.753 178.009 177.300 -0.074 0.000 1.146 34 P CA 1.601 64.646 63.100 -0.091 0.000 0.820 34 P CB 0.142 31.800 31.700 -0.070 0.000 0.778 35 N N -0.693 117.913 118.700 -0.156 0.000 2.449 35 N HA 0.051 4.791 4.740 -0.001 0.000 0.191 35 N C 0.071 175.632 175.510 0.085 0.000 1.161 35 N CA -0.203 52.852 53.050 0.008 0.000 0.863 35 N CB 0.173 38.796 38.487 0.226 0.000 0.980 35 N HN 0.103 nan 8.380 nan 0.000 0.458 36 V N -1.003 118.892 119.914 -0.031 0.000 2.509 36 V HA 0.418 4.538 4.120 -0.001 0.000 0.284 36 V C 0.145 176.268 176.094 0.049 0.000 1.047 36 V CA -0.563 61.783 62.300 0.077 0.000 0.952 36 V CB 1.705 33.553 31.823 0.042 0.000 0.988 36 V HN -0.283 nan 8.190 nan 0.000 0.469 37 V N 6.926 126.869 119.914 0.050 0.000 2.275 37 V HA 0.285 4.404 4.120 -0.001 0.000 0.272 37 V C 0.076 176.171 176.094 0.002 0.000 1.028 37 V CA -0.474 61.841 62.300 0.025 0.000 0.810 37 V CB 1.185 33.024 31.823 0.027 0.000 1.043 37 V HN 0.874 nan 8.190 nan 0.000 0.453 38 L N 6.420 127.644 121.223 0.002 0.000 2.342 38 L HA 0.341 4.680 4.340 -0.001 0.000 0.285 38 L C 0.480 177.344 176.870 -0.011 0.000 1.095 38 L CA 0.224 55.059 54.840 -0.008 0.000 0.843 38 L CB 0.809 42.867 42.059 -0.001 0.000 1.201 38 L HN 0.598 nan 8.230 nan 0.000 0.445 39 M N 4.071 123.659 119.600 -0.020 0.000 2.219 39 M HA -0.113 4.366 4.480 -0.001 0.000 0.340 39 M C 0.639 176.931 176.300 -0.014 0.000 1.135 39 M CA 0.663 55.951 55.300 -0.020 0.000 0.976 39 M CB -0.072 32.511 32.600 -0.028 0.000 1.713 39 M HN 0.480 nan 8.290 nan 0.000 0.457 40 K N 3.290 123.683 120.400 -0.012 0.000 2.436 40 K HA -0.057 4.262 4.320 -0.001 0.000 0.282 40 K C -0.167 176.428 176.600 -0.008 0.000 1.044 40 K CA -0.025 56.258 56.287 -0.008 0.000 1.028 40 K CB 0.577 33.073 32.500 -0.007 0.000 0.919 40 K HN 0.414 nan 8.250 nan 0.000 0.474 41 Q N 3.544 123.340 119.800 -0.006 0.000 2.780 41 Q HA 0.000 4.340 4.340 -0.001 0.000 0.234 41 Q C -0.047 175.950 176.000 -0.005 0.000 1.355 41 Q CA 0.155 55.954 55.803 -0.006 0.000 0.919 41 Q CB -0.254 28.482 28.738 -0.004 0.000 1.645 41 Q HN 0.694 nan 8.270 nan 0.000 0.568 42 T N -3.216 111.334 114.554 -0.006 0.000 2.868 42 T HA 0.422 4.772 4.350 -0.001 0.000 0.292 42 T C 1.450 176.148 174.700 -0.004 0.000 1.028 42 T CA -0.115 61.983 62.100 -0.004 0.000 1.059 42 T CB 1.359 70.224 68.868 -0.004 0.000 0.991 42 T HN 0.357 nan 8.240 nan 0.000 0.531 43 A N 1.208 124.027 122.820 -0.002 0.000 1.883 43 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 43 A C 2.447 180.029 177.584 -0.003 0.000 1.186 43 A CA 1.379 53.414 52.037 -0.003 0.000 0.624 43 A CB -1.046 17.954 19.000 -0.000 0.000 0.822 43 A HN 0.869 nan 8.150 nan 0.000 0.444 44 Q N -1.172 118.630 119.800 0.003 0.000 2.234 44 Q HA -0.182 4.157 4.340 -0.001 0.000 0.206 44 Q C 2.001 178.003 176.000 0.003 0.000 0.980 44 Q CA 1.453 57.262 55.803 0.010 0.000 0.869 44 Q CB -0.365 28.384 28.738 0.018 0.000 0.912 44 Q HN 0.631 nan 8.270 nan 0.000 0.436 45 L N 0.378 121.598 121.223 -0.004 0.000 2.095 45 L HA -0.073 4.266 4.340 -0.001 0.000 0.204 45 L C 2.224 179.084 176.870 -0.018 0.000 1.080 45 L CA 1.422 56.256 54.840 -0.010 0.000 0.759 45 L CB -0.160 41.892 42.059 -0.012 0.000 0.914 45 L HN -0.041 nan 8.230 nan 0.000 0.439 46 R N -0.398 120.092 120.500 -0.017 0.000 2.096 46 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 46 R C 2.264 178.541 176.300 -0.037 0.000 1.127 46 R CA 1.142 57.230 56.100 -0.021 0.000 0.968 46 R CB -0.656 29.635 30.300 -0.014 0.000 0.861 46 R HN 0.509 nan 8.270 nan 0.000 0.440 47 A N 1.369 124.164 122.820 -0.040 0.000 1.851 47 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 47 A C 2.217 179.719 177.584 -0.136 0.000 1.195 47 A CA 1.530 53.526 52.037 -0.068 0.000 0.622 47 A CB -0.486 18.491 19.000 -0.039 0.000 0.831 47 A HN 0.166 nan 8.150 nan 0.000 0.444 48 M N -1.240 118.293 119.600 -0.111 0.000 2.065 48 M HA -0.193 4.286 4.480 -0.001 0.000 0.259 48 M C 2.475 178.683 176.300 -0.153 0.000 1.069 48 M CA 1.626 56.832 55.300 -0.157 0.000 1.110 48 M CB -0.553 32.047 32.600 -0.001 0.000 1.328 48 M HN 0.363 nan 8.290 nan 0.000 0.405 49 M N -0.111 119.442 119.600 -0.078 0.000 2.089 49 M HA -0.199 4.280 4.480 -0.001 0.000 0.257 49 M C 2.213 178.480 176.300 -0.055 0.000 1.071 49 M CA 2.077 57.350 55.300 -0.046 0.000 1.096 49 M CB -1.658 30.930 32.600 -0.019 0.000 1.330 49 M HN 0.359 nan 8.290 nan 0.000 0.403 50 T N 1.424 115.935 114.554 -0.071 0.000 2.607 50 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 50 T C 1.732 176.380 174.700 -0.086 0.000 1.049 50 T CA 1.986 64.047 62.100 -0.065 0.000 1.162 50 T CB -0.693 68.131 68.868 -0.074 0.000 0.863 50 T HN 0.501 nan 8.240 nan 0.000 0.424 51 I N 2.298 122.759 120.570 -0.183 0.000 2.208 51 I HA -0.104 4.066 4.170 -0.001 0.000 0.245 51 I C 2.028 178.084 176.117 -0.102 0.000 1.097 51 I CA 1.382 62.552 61.300 -0.216 0.000 1.363 51 I CB -0.592 37.082 38.000 -0.543 0.000 1.051 51 I HN 0.470 nan 8.210 nan 0.000 0.413 52 I N -1.777 118.716 120.570 -0.128 0.000 3.444 52 I HA 0.097 4.267 4.170 -0.001 0.000 0.287 52 I C 2.146 178.365 176.117 0.169 0.000 1.302 52 I CA 0.708 61.948 61.300 -0.100 0.000 1.368 52 I CB -0.487 37.276 38.000 -0.395 0.000 1.048 52 I HN 0.122 nan 8.210 nan 0.000 0.487 53 R N 0.582 121.139 120.500 0.096 0.000 2.282 53 R HA 0.125 4.464 4.340 -0.001 0.000 0.195 53 R C 0.168 176.520 176.300 0.088 0.000 0.909 53 R CA -0.137 56.030 56.100 0.113 0.000 1.039 53 R CB 0.258 30.596 30.300 0.062 0.000 1.015 53 R HN 0.270 nan 8.270 nan 0.000 0.513 54 D N 1.580 122.020 120.400 0.068 0.000 2.346 54 D HA -0.042 4.597 4.640 -0.001 0.000 0.260 54 D C 0.439 176.765 176.300 0.042 0.000 1.252 54 D CA 0.157 54.182 54.000 0.041 0.000 0.895 54 D CB 1.071 41.883 40.800 0.020 0.000 1.097 54 D HN 0.161 nan 8.370 nan 0.000 0.489 55 K N 2.129 122.539 120.400 0.017 0.000 2.589 55 K HA -0.141 4.178 4.320 -0.001 0.000 0.195 55 K C 1.018 177.609 176.600 -0.015 0.000 1.040 55 K CA 0.968 57.249 56.287 -0.011 0.000 0.950 55 K CB 0.301 32.790 32.500 -0.019 0.000 0.781 55 K HN 0.098 nan 8.250 nan 0.000 0.486 56 E N 1.030 121.231 120.200 0.001 0.000 2.307 56 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 56 E C 0.121 176.726 176.600 0.009 0.000 0.975 56 E CA 0.388 56.788 56.400 -0.000 0.000 0.878 56 E CB 0.344 30.045 29.700 0.001 0.000 0.845 56 E HN 0.364 nan 8.360 nan 0.000 0.488 57 T N 1.642 116.215 114.554 0.031 0.000 2.913 57 T HA 0.249 4.598 4.350 -0.001 0.000 0.297 57 T C -2.251 172.476 174.700 0.045 0.000 1.029 57 T CA -1.811 60.322 62.100 0.054 0.000 1.104 57 T CB 0.803 69.730 68.868 0.098 0.000 0.964 57 T HN -0.085 nan 8.240 nan 0.000 0.532 58 P HA 0.239 nan 4.420 nan 0.000 0.274 58 P C 0.553 177.875 177.300 0.038 0.000 1.246 58 P CA -0.569 62.544 63.100 0.023 0.000 0.795 58 P CB 0.960 32.673 31.700 0.020 0.000 1.006 59 K N 0.926 121.319 120.400 -0.012 0.000 2.000 59 K HA -0.222 4.098 4.320 -0.001 0.000 0.218 59 K C 1.908 178.520 176.600 0.019 0.000 1.053 59 K CA 1.973 58.242 56.287 -0.030 0.000 0.946 59 K CB -0.447 32.015 32.500 -0.062 0.000 0.723 59 K HN 0.581 nan 8.250 nan 0.000 0.446 60 E N 1.478 121.683 120.200 0.007 0.000 2.130 60 E HA -0.244 4.105 4.350 -0.001 0.000 0.196 60 E C 1.733 178.381 176.600 0.081 0.000 0.998 60 E CA 1.332 57.739 56.400 0.012 0.000 0.806 60 E CB -0.298 29.395 29.700 -0.011 0.000 0.738 60 E HN 0.345 nan 8.360 nan 0.000 0.459 61 E N 0.089 120.367 120.200 0.130 0.000 2.152 61 E HA -0.057 4.293 4.350 -0.001 0.000 0.192 61 E C 1.808 178.591 176.600 0.305 0.000 0.983 61 E CA 0.387 56.933 56.400 0.243 0.000 0.818 61 E CB -0.375 29.461 29.700 0.225 0.000 0.758 61 E HN 0.318 nan 8.360 nan 0.000 0.467 62 F N 1.407 121.392 119.950 0.058 0.000 2.146 62 F HA -0.198 4.329 4.527 -0.001 0.000 0.298 62 F C 2.281 178.042 175.800 -0.065 0.000 1.096 62 F CA 1.317 59.311 58.000 -0.010 0.000 1.275 62 F CB -0.058 38.872 39.000 -0.116 0.000 1.008 62 F HN -0.090 nan 8.300 nan 0.000 0.480 63 V N -1.526 118.380 119.914 -0.014 0.000 2.379 63 V HA -0.210 3.909 4.120 -0.001 0.000 0.245 63 V C 2.279 178.332 176.094 -0.068 0.000 1.044 63 V CA 1.748 63.916 62.300 -0.219 0.000 1.036 63 V CB -1.708 29.898 31.823 -0.362 0.000 0.664 63 V HN 0.419 nan 8.190 nan 0.000 0.453 64 F N 0.640 120.511 119.950 -0.132 0.000 2.095 64 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 64 F C 2.280 177.940 175.800 -0.233 0.000 1.104 64 F CA 2.267 60.158 58.000 -0.182 0.000 1.232 64 F CB -0.285 38.573 39.000 -0.236 0.000 0.987 64 F HN 0.168 nan 8.300 nan 0.000 0.475 65 Y N 0.158 120.262 120.300 -0.326 0.000 2.337 65 Y HA 0.018 4.568 4.550 -0.001 0.000 0.293 65 Y C 2.458 178.152 175.900 -0.342 0.000 1.123 65 Y CA 0.873 58.719 58.100 -0.424 0.000 1.201 65 Y CB -1.051 37.273 38.460 -0.226 0.000 1.011 65 Y HN 0.185 nan 8.280 nan 0.000 0.545 66 A N 0.296 123.004 122.820 -0.188 0.000 1.845 66 A HA -0.208 4.111 4.320 -0.001 0.000 0.215 66 A C 1.906 179.491 177.584 0.000 0.000 1.195 66 A CA 2.119 54.103 52.037 -0.088 0.000 0.616 66 A CB -0.854 18.130 19.000 -0.027 0.000 0.832 66 A HN 0.334 nan 8.150 nan 0.000 0.443 67 D N -0.836 119.564 120.400 0.000 0.000 2.133 67 D HA -0.195 4.444 4.640 -0.001 0.000 0.195 67 D C 2.044 178.275 176.300 -0.116 0.000 0.997 67 D CA 1.619 55.611 54.000 -0.013 0.000 0.840 67 D CB -0.354 40.445 40.800 -0.002 0.000 0.947 67 D HN 0.569 nan 8.370 nan 0.000 0.452 68 R N 0.037 120.375 120.500 -0.269 0.000 2.081 68 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 68 R C 2.269 178.477 176.300 -0.154 0.000 1.131 68 R CA 0.813 56.739 56.100 -0.290 0.000 0.960 68 R CB -0.381 29.591 30.300 -0.546 0.000 0.856 68 R HN 0.179 nan 8.270 nan 0.000 0.436 69 L N 0.767 121.922 121.223 -0.112 0.000 2.005 69 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 69 L C 2.104 178.943 176.870 -0.051 0.000 1.072 69 L CA 1.418 56.223 54.840 -0.059 0.000 0.744 69 L CB -0.362 41.679 42.059 -0.030 0.000 0.895 69 L HN 0.182 nan 8.230 nan 0.000 0.433 70 I N -0.080 120.467 120.570 -0.038 0.000 2.068 70 I HA -0.386 3.783 4.170 -0.001 0.000 0.238 70 I C 2.709 178.796 176.117 -0.051 0.000 1.046 70 I CA 1.766 63.041 61.300 -0.042 0.000 1.306 70 I CB -1.376 36.610 38.000 -0.025 0.000 1.023 70 I HN 0.462 nan 8.210 nan 0.000 0.399 71 R N 0.476 120.945 120.500 -0.051 0.000 2.113 71 R HA -0.247 4.092 4.340 -0.001 0.000 0.244 71 R C 2.377 178.644 176.300 -0.056 0.000 1.142 71 R CA 1.835 57.904 56.100 -0.052 0.000 0.953 71 R CB -0.543 29.724 30.300 -0.055 0.000 0.860 71 R HN 0.240 nan 8.270 nan 0.000 0.438 72 L N 0.764 121.952 121.223 -0.058 0.000 2.017 72 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 72 L C 2.344 179.181 176.870 -0.054 0.000 1.073 72 L CA 1.314 56.122 54.840 -0.054 0.000 0.745 72 L CB -0.591 41.438 42.059 -0.049 0.000 0.894 72 L HN 0.200 nan 8.230 nan 0.000 0.432 73 L N -0.750 120.439 121.223 -0.056 0.000 1.990 73 L HA -0.271 4.069 4.340 -0.001 0.000 0.213 73 L C 2.354 179.188 176.870 -0.061 0.000 1.072 73 L CA 1.826 56.629 54.840 -0.061 0.000 0.755 73 L CB -0.653 41.364 42.059 -0.070 0.000 0.889 73 L HN 0.198 nan 8.230 nan 0.000 0.432 74 I N -0.415 120.119 120.570 -0.060 0.000 2.208 74 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 74 I C 2.431 178.504 176.117 -0.073 0.000 1.097 74 I CA 1.267 62.532 61.300 -0.060 0.000 1.363 74 I CB -1.326 36.641 38.000 -0.054 0.000 1.051 74 I HN 0.409 nan 8.210 nan 0.000 0.413 75 E N 0.245 120.401 120.200 -0.074 0.000 2.338 75 E HA -0.229 4.120 4.350 -0.001 0.000 0.197 75 E C 1.926 178.473 176.600 -0.089 0.000 1.007 75 E CA 0.747 57.094 56.400 -0.088 0.000 0.849 75 E CB 0.134 29.790 29.700 -0.075 0.000 0.774 75 E HN 0.500 nan 8.360 nan 0.000 0.506 76 E N 0.448 120.606 120.200 -0.070 0.000 2.166 76 E HA 0.052 4.402 4.350 -0.001 0.000 0.192 76 E C 1.805 178.371 176.600 -0.057 0.000 0.967 76 E CA 0.924 57.289 56.400 -0.058 0.000 0.840 76 E CB -0.042 29.631 29.700 -0.044 0.000 0.795 76 E HN 0.115 nan 8.360 nan 0.000 0.470 77 A N 0.896 123.682 122.820 -0.057 0.000 1.930 77 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 77 A C 2.097 179.639 177.584 -0.070 0.000 1.175 77 A CA 1.105 53.117 52.037 -0.042 0.000 0.627 77 A CB -0.753 18.230 19.000 -0.028 0.000 0.815 77 A HN 0.341 nan 8.150 nan 0.000 0.443 78 L N -0.507 120.642 121.223 -0.123 0.000 2.349 78 L HA -0.191 4.148 4.340 -0.001 0.000 0.220 78 L C 1.294 178.010 176.870 -0.257 0.000 1.130 78 L CA 1.164 55.873 54.840 -0.218 0.000 0.791 78 L CB -0.725 41.158 42.059 -0.293 0.000 0.918 78 L HN 0.398 nan 8.230 nan 0.000 0.444 79 N N -0.582 118.032 118.700 -0.144 0.000 2.383 79 N HA -0.058 4.682 4.740 -0.001 0.000 0.192 79 N C 1.163 176.692 175.510 0.031 0.000 1.141 79 N CA 0.126 53.145 53.050 -0.052 0.000 0.851 79 N CB 0.230 38.704 38.487 -0.022 0.000 0.976 79 N HN 0.179 nan 8.380 nan 0.000 0.465 80 E N -0.081 120.112 120.200 -0.011 0.000 2.474 80 E HA 0.099 4.448 4.350 -0.001 0.000 0.195 80 E C -0.081 176.471 176.600 -0.080 0.000 1.039 80 E CA -0.017 56.392 56.400 0.015 0.000 0.881 80 E CB 0.315 30.042 29.700 0.046 0.000 0.970 80 E HN 0.208 nan 8.360 nan 0.000 0.486 81 L N 2.074 123.223 121.223 -0.123 0.000 2.454 81 L HA 0.289 4.629 4.340 -0.001 0.000 0.256 81 L C -2.049 174.734 176.870 -0.145 0.000 1.136 81 L CA -1.946 52.691 54.840 -0.339 0.000 0.804 81 L CB 0.141 42.047 42.059 -0.255 0.000 1.181 81 L HN -0.128 nan 8.230 nan 0.000 0.469 82 P HA 0.361 nan 4.420 nan 0.000 0.298 82 P C -1.294 175.668 177.300 -0.564 0.000 1.314 82 P CA -0.349 62.520 63.100 -0.385 0.000 0.854 82 P CB 1.204 32.687 31.700 -0.363 0.000 1.019 83 F N -0.100 119.461 119.950 -0.649 0.000 2.671 83 F HA 0.794 5.320 4.527 -0.001 0.000 0.373 83 F C -0.461 175.159 175.800 -0.299 0.000 1.122 83 F CA -1.335 56.112 58.000 -0.922 0.000 1.082 83 F CB 1.328 39.510 39.000 -1.364 0.000 1.399 83 F HN 0.324 nan 8.300 nan 0.000 0.509 84 Q N 1.671 121.522 119.800 0.084 0.000 2.268 84 Q HA 0.284 4.623 4.340 -0.001 0.000 0.266 84 Q C -1.353 174.735 176.000 0.147 0.000 1.006 84 Q CA -1.137 54.740 55.803 0.124 0.000 0.824 84 Q CB 2.066 30.943 28.738 0.232 0.000 1.306 84 Q HN 0.735 nan 8.270 nan 0.000 0.424 85 K N 3.113 123.581 120.400 0.113 0.000 2.550 85 K HA -0.021 4.299 4.320 -0.001 0.000 0.280 85 K C -1.345 175.288 176.600 0.054 0.000 0.987 85 K CA 0.900 57.237 56.287 0.083 0.000 1.048 85 K CB 0.446 32.960 32.500 0.024 0.000 0.879 85 K HN 0.620 nan 8.250 nan 0.000 0.491 86 K N 2.968 123.406 120.400 0.064 0.000 2.523 86 K HA 0.252 4.571 4.320 -0.001 0.000 0.257 86 K C -1.194 175.464 176.600 0.097 0.000 0.932 86 K CA -0.578 55.750 56.287 0.069 0.000 0.812 86 K CB 1.200 33.753 32.500 0.087 0.000 1.326 86 K HN 0.717 nan 8.250 nan 0.000 0.433 87 E N 1.702 121.956 120.200 0.091 0.000 2.222 87 E HA 0.497 4.847 4.350 -0.001 0.000 0.272 87 E C -0.807 175.878 176.600 0.142 0.000 0.982 87 E CA -1.102 55.384 56.400 0.144 0.000 0.842 87 E CB 2.145 31.920 29.700 0.125 0.000 1.144 87 E HN 0.435 nan 8.360 nan 0.000 0.397 88 V N -1.660 118.361 119.914 0.179 0.000 3.181 88 V HA 0.663 4.782 4.120 -0.001 0.000 0.308 88 V C -0.630 175.538 176.094 0.123 0.000 1.214 88 V CA -0.857 61.522 62.300 0.131 0.000 1.053 88 V CB 1.845 33.740 31.823 0.120 0.000 1.069 88 V HN 0.645 nan 8.190 nan 0.000 0.441 89 T N 0.876 115.476 114.554 0.076 0.000 2.792 89 T HA 0.554 4.904 4.350 -0.001 0.000 0.280 89 T C -0.105 174.616 174.700 0.035 0.000 0.990 89 T CA -0.009 62.127 62.100 0.060 0.000 0.960 89 T CB 0.999 69.894 68.868 0.046 0.000 0.939 89 T HN 1.066 nan 8.240 nan 0.000 0.439 90 T N 7.629 122.202 114.554 0.031 0.000 2.907 90 T HA 0.238 4.587 4.350 -0.001 0.000 0.298 90 T C -1.496 173.205 174.700 0.002 0.000 1.017 90 T CA -0.994 61.108 62.100 0.003 0.000 1.118 90 T CB 1.200 70.070 68.868 0.004 0.000 0.948 90 T HN 0.440 nan 8.240 nan 0.000 0.531 91 P HA -0.047 nan 4.420 nan 0.000 0.221 91 P C 0.945 178.245 177.300 -0.001 0.000 1.141 91 P CA 0.720 63.818 63.100 -0.004 0.000 0.794 91 P CB 0.120 31.814 31.700 -0.010 0.000 0.764 92 L N -0.781 120.442 121.223 -0.000 0.000 2.660 92 L HA 0.019 4.358 4.340 -0.001 0.000 0.238 92 L C -0.133 176.742 176.870 0.007 0.000 1.161 92 L CA 0.894 55.736 54.840 0.002 0.000 0.937 92 L CB -1.470 40.590 42.059 0.002 0.000 1.122 92 L HN 0.090 nan 8.230 nan 0.000 0.435 93 D N 0.585 120.990 120.400 0.009 0.000 2.803 93 D HA -0.170 4.470 4.640 -0.001 0.000 0.233 93 D C -0.110 176.200 176.300 0.017 0.000 1.182 93 D CA 0.684 54.692 54.000 0.013 0.000 0.726 93 D CB -0.726 40.081 40.800 0.011 0.000 0.987 93 D HN 0.206 nan 8.370 nan 0.000 0.412 94 V N -0.985 118.943 119.914 0.023 0.000 3.098 94 V HA 0.622 4.741 4.120 -0.001 0.000 0.294 94 V C -0.239 175.881 176.094 0.045 0.000 1.351 94 V CA 0.038 62.354 62.300 0.027 0.000 0.999 94 V CB 2.310 34.143 31.823 0.017 0.000 1.104 94 V HN 0.305 nan 8.190 nan 0.000 0.438 95 S N 5.012 120.740 115.700 0.047 0.000 2.603 95 S HA 0.651 5.120 4.470 -0.001 0.000 0.268 95 S C -0.794 173.855 174.600 0.082 0.000 1.317 95 S CA -0.113 58.135 58.200 0.080 0.000 1.012 95 S CB 1.075 64.333 63.200 0.096 0.000 0.926 95 S HN 1.623 nan 8.310 nan 0.000 0.539 96 Y N 0.537 120.832 120.300 -0.008 0.000 2.421 96 Y HA 0.362 4.912 4.550 -0.001 0.000 0.339 96 Y C -0.587 175.370 175.900 0.096 0.000 0.996 96 Y CA -0.712 57.365 58.100 -0.038 0.000 1.046 96 Y CB 1.522 39.976 38.460 -0.010 0.000 1.226 96 Y HN 0.910 nan 8.280 nan 0.000 0.445 97 H N 5.240 124.018 119.070 -0.486 0.000 2.914 97 H HA 0.364 4.919 4.556 -0.001 0.000 0.264 97 H C 0.432 175.543 175.328 -0.362 0.000 1.433 97 H CA -0.312 55.547 56.048 -0.316 0.000 1.342 97 H CB 0.409 30.018 29.762 -0.255 0.000 1.582 97 H HN 0.869 nan 8.280 nan 0.000 0.525 98 G N 1.415 110.265 108.800 0.084 0.000 2.702 98 G HA2 0.506 4.466 3.960 -0.001 0.000 0.254 98 G HA3 0.506 4.466 3.960 -0.001 0.000 0.254 98 G C -0.190 174.773 174.900 0.106 0.000 1.380 98 G CA -0.380 44.833 45.100 0.189 0.000 1.042 98 G HN 0.402 nan 8.290 nan 0.000 0.557 99 V N -3.586 116.380 119.914 0.086 0.000 3.141 99 V HA 0.899 5.019 4.120 -0.001 0.000 0.312 99 V C -0.262 175.847 176.094 0.025 0.000 1.157 99 V CA -0.881 61.433 62.300 0.024 0.000 1.041 99 V CB 1.386 33.085 31.823 -0.206 0.000 1.071 99 V HN 0.889 nan 8.190 nan 0.000 0.441 100 S N 0.100 115.785 115.700 -0.024 0.000 2.556 100 S HA 0.860 5.330 4.470 -0.001 0.000 0.271 100 S C -1.812 172.693 174.600 -0.158 0.000 1.135 100 S CA -0.385 57.833 58.200 0.031 0.000 0.858 100 S CB 1.520 64.799 63.200 0.131 0.000 1.114 100 S HN 0.617 nan 8.310 nan 0.000 0.468 101 F N 3.595 123.590 119.950 0.074 0.000 2.482 101 F HA 0.576 5.103 4.527 -0.000 0.000 0.331 101 F C 0.246 176.041 175.800 -0.008 0.000 1.115 101 F CA -0.412 57.542 58.000 -0.077 0.000 0.955 101 F CB 1.252 40.184 39.000 -0.113 0.000 1.136 101 F HN 0.743 nan 8.300 nan 0.000 0.452 102 Y N -0.819 119.571 120.300 0.151 0.000 2.851 102 Y HA 0.471 5.021 4.550 -0.001 0.000 0.227 102 Y C 0.491 176.451 175.900 0.101 0.000 1.808 102 Y CA -1.223 56.939 58.100 0.104 0.000 1.167 102 Y CB -0.888 37.612 38.460 0.067 0.000 1.215 102 Y HN 0.410 nan 8.280 nan 0.000 0.533 103 S N 0.774 116.713 115.700 0.399 0.000 3.371 103 S HA -0.234 4.235 4.470 -0.001 0.000 0.353 103 S C -0.313 174.451 174.600 0.273 0.000 0.849 103 S CA 0.218 58.624 58.200 0.343 0.000 1.356 103 S CB -1.487 61.795 63.200 0.137 0.000 1.217 103 S HN 0.800 nan 8.310 nan 0.000 0.559 104 K N 2.042 122.604 120.400 0.270 0.000 2.542 104 K HA 0.432 4.751 4.320 -0.001 0.000 0.276 104 K C 0.549 177.295 176.600 0.243 0.000 0.963 104 K CA 0.836 57.243 56.287 0.201 0.000 0.975 104 K CB 0.087 32.679 32.500 0.153 0.000 0.901 104 K HN 1.015 nan 8.250 nan 0.000 0.506 105 I N -0.491 120.177 120.570 0.163 0.000 3.095 105 I HA 0.641 4.811 4.170 -0.001 0.000 0.310 105 I C -0.845 175.333 176.117 0.101 0.000 1.196 105 I CA -1.056 60.344 61.300 0.168 0.000 0.985 105 I CB 1.891 39.973 38.000 0.138 0.000 1.250 105 I HN 0.739 nan 8.210 nan 0.000 0.446 106 C N 1.222 120.577 119.300 0.091 0.000 3.285 106 C HA 1.026 5.486 4.460 -0.001 0.000 0.320 106 C C 0.082 175.101 174.990 0.047 0.000 1.411 106 C CA -0.140 58.911 59.018 0.054 0.000 1.429 106 C CB 1.065 28.828 27.740 0.038 0.000 1.812 106 C HN 1.285 nan 8.230 nan 0.000 0.454 107 G N 0.103 108.921 108.800 0.030 0.000 2.590 107 G HA2 0.630 4.590 3.960 -0.001 0.000 0.310 107 G HA3 0.630 4.590 3.960 -0.001 0.000 0.310 107 G C -1.552 173.356 174.900 0.013 0.000 1.347 107 G CA -0.422 44.693 45.100 0.024 0.000 0.963 107 G HN 1.153 nan 8.290 nan 0.000 0.494 108 V N 2.494 122.411 119.914 0.004 0.000 2.284 108 V HA 0.366 4.486 4.120 -0.001 0.000 0.274 108 V C 0.306 176.394 176.094 -0.010 0.000 1.023 108 V CA -0.897 61.397 62.300 -0.011 0.000 0.808 108 V CB 0.990 32.791 31.823 -0.037 0.000 1.035 108 V HN 0.899 nan 8.190 nan 0.000 0.445 109 S N 5.547 121.249 115.700 0.003 0.000 2.452 109 S HA 0.598 5.068 4.470 -0.001 0.000 0.284 109 S C -0.205 174.398 174.600 0.004 0.000 1.171 109 S CA -0.599 57.604 58.200 0.005 0.000 1.064 109 S CB 0.676 63.885 63.200 0.016 0.000 0.967 109 S HN 0.507 nan 8.310 nan 0.000 0.484 110 I N 3.635 124.201 120.570 -0.008 0.000 2.581 110 I HA -0.000 4.169 4.170 -0.001 0.000 0.285 110 I C 0.182 176.302 176.117 0.006 0.000 1.129 110 I CA -0.540 60.755 61.300 -0.009 0.000 1.397 110 I CB 0.299 38.282 38.000 -0.027 0.000 1.399 110 I HN 0.475 nan 8.210 nan 0.000 0.537 111 V N 8.901 128.821 119.914 0.010 0.000 2.717 111 V HA -0.154 3.965 4.120 -0.001 0.000 0.302 111 V C 1.228 177.310 176.094 -0.020 0.000 1.097 111 V CA 0.808 63.102 62.300 -0.010 0.000 1.262 111 V CB -0.762 31.045 31.823 -0.027 0.000 0.846 111 V HN 0.958 nan 8.190 nan 0.000 0.485 112 R N 2.616 123.092 120.500 -0.040 0.000 2.099 112 R HA -0.273 4.067 4.340 -0.001 0.000 0.061 112 R C 1.772 178.188 176.300 0.193 0.000 0.933 112 R CA 1.633 57.709 56.100 -0.039 0.000 1.798 112 R CB -1.976 28.293 30.300 -0.052 0.000 0.419 112 R HN 0.879 nan 8.270 nan 0.000 0.707 113 A N 0.804 123.734 122.820 0.184 0.000 1.903 113 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 113 A C 2.191 179.796 177.584 0.035 0.000 1.191 113 A CA 3.368 55.513 52.037 0.180 0.000 0.638 113 A CB -1.232 17.827 19.000 0.098 0.000 0.823 113 A HN 0.759 nan 8.150 nan 0.000 0.451 114 G N -0.707 108.099 108.800 0.010 0.000 2.422 114 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.218 114 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.218 114 G C 1.316 176.208 174.900 -0.013 0.000 1.140 114 G CA 0.860 45.944 45.100 -0.026 0.000 0.775 114 G HN 0.702 nan 8.290 nan 0.000 0.545 115 E N 1.255 121.486 120.200 0.051 0.000 2.160 115 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 115 E C 2.869 179.499 176.600 0.051 0.000 0.991 115 E CA 1.315 57.767 56.400 0.088 0.000 0.810 115 E CB -0.219 29.573 29.700 0.153 0.000 0.742 115 E HN 0.622 nan 8.360 nan 0.000 0.466 116 S N 2.008 117.664 115.700 -0.072 0.000 2.365 116 S HA -0.219 4.250 4.470 -0.001 0.000 0.225 116 S C 2.179 176.626 174.600 -0.255 0.000 1.039 116 S CA 1.550 59.451 58.200 -0.498 0.000 1.033 116 S CB -0.544 62.135 63.200 -0.867 0.000 0.887 116 S HN 0.299 nan 8.310 nan 0.000 0.447 117 M N 0.814 120.319 119.600 -0.160 0.000 2.557 117 M HA 0.134 4.614 4.480 -0.001 0.000 0.259 117 M C 1.851 178.129 176.300 -0.037 0.000 1.086 117 M CA 0.945 56.191 55.300 -0.089 0.000 1.096 117 M CB -0.861 31.681 32.600 -0.097 0.000 1.424 117 M HN 0.332 nan 8.290 nan 0.000 0.488 118 E N 2.147 122.337 120.200 -0.016 0.000 2.035 118 E HA -0.202 4.147 4.350 -0.001 0.000 0.204 118 E C 2.238 178.849 176.600 0.019 0.000 1.025 118 E CA 2.360 58.767 56.400 0.012 0.000 0.835 118 E CB -0.189 29.532 29.700 0.035 0.000 0.764 118 E HN 0.684 nan 8.360 nan 0.000 0.457 119 S N 0.288 116.010 115.700 0.035 0.000 2.402 119 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 119 S C 2.152 176.765 174.600 0.023 0.000 1.030 119 S CA 1.227 59.451 58.200 0.041 0.000 1.003 119 S CB -0.933 62.307 63.200 0.067 0.000 0.813 119 S HN 0.384 nan 8.310 nan 0.000 0.477 120 G N 1.639 110.446 108.800 0.012 0.000 2.418 120 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.217 120 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.217 120 G C 1.341 176.234 174.900 -0.013 0.000 1.158 120 G CA 0.947 46.044 45.100 -0.005 0.000 0.771 120 G HN 0.485 nan 8.290 nan 0.000 0.545 121 L N 0.365 121.582 121.223 -0.011 0.000 2.141 121 L HA 0.182 4.521 4.340 -0.001 0.000 0.209 121 L C 2.492 179.357 176.870 -0.008 0.000 1.094 121 L CA 1.270 56.101 54.840 -0.014 0.000 0.763 121 L CB -0.334 41.720 42.059 -0.007 0.000 0.908 121 L HN 0.093 nan 8.230 nan 0.000 0.437 122 R N -1.090 119.412 120.500 0.002 0.000 2.310 122 R HA 0.185 4.524 4.340 -0.001 0.000 0.202 122 R C 1.786 178.089 176.300 0.003 0.000 0.933 122 R CA 0.568 56.672 56.100 0.007 0.000 1.054 122 R CB -0.024 30.286 30.300 0.017 0.000 0.985 122 R HN 0.426 nan 8.270 nan 0.000 0.489 123 A N 0.467 123.286 122.820 -0.002 0.000 2.081 123 A HA -0.024 4.296 4.320 -0.001 0.000 0.214 123 A C 1.972 179.547 177.584 -0.015 0.000 1.158 123 A CA 0.761 52.796 52.037 -0.004 0.000 0.724 123 A CB 0.190 19.188 19.000 -0.004 0.000 0.826 123 A HN 0.177 nan 8.150 nan 0.000 0.463 124 V N -5.081 114.819 119.914 -0.024 0.000 3.048 124 V HA 0.145 4.265 4.120 -0.001 0.000 0.241 124 V C 0.948 177.020 176.094 -0.037 0.000 1.129 124 V CA 0.231 62.508 62.300 -0.037 0.000 1.128 124 V CB -0.542 31.248 31.823 -0.056 0.000 0.849 124 V HN 0.312 nan 8.190 nan 0.000 0.475 125 C N 3.831 123.113 119.300 -0.030 0.000 2.376 125 C HA 0.582 5.042 4.460 -0.001 0.000 0.341 125 C C 0.824 175.810 174.990 -0.006 0.000 1.106 125 C CA -1.279 57.725 59.018 -0.024 0.000 1.631 125 C CB -1.748 25.975 27.740 -0.028 0.000 1.649 125 C HN 0.580 nan 8.230 nan 0.000 0.456 126 R N 0.859 121.358 120.500 -0.002 0.000 2.638 126 R HA 0.363 4.703 4.340 -0.001 0.000 0.268 126 R C 1.405 177.713 176.300 0.013 0.000 1.006 126 R CA 0.813 56.917 56.100 0.006 0.000 1.088 126 R CB -0.089 30.215 30.300 0.007 0.000 0.950 126 R HN 0.809 nan 8.270 nan 0.000 0.419 127 G N 0.946 109.756 108.800 0.016 0.000 2.228 127 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.270 127 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.270 127 G C 0.369 175.282 174.900 0.022 0.000 0.976 127 G CA 0.272 45.384 45.100 0.020 0.000 0.636 127 G HN 0.668 nan 8.290 nan 0.000 0.542 128 V N 1.116 121.042 119.914 0.020 0.000 2.953 128 V HA 0.219 4.338 4.120 -0.001 0.000 0.304 128 V C 1.248 177.357 176.094 0.025 0.000 1.138 128 V CA 0.590 62.904 62.300 0.023 0.000 1.266 128 V CB 0.308 32.142 31.823 0.018 0.000 0.923 128 V HN 0.509 nan 8.190 nan 0.000 0.505 129 R N 5.603 126.120 120.500 0.028 0.000 2.490 129 R HA 0.613 4.952 4.340 -0.001 0.000 0.278 129 R C -0.744 175.571 176.300 0.024 0.000 1.069 129 R CA -0.338 55.777 56.100 0.026 0.000 1.080 129 R CB 0.891 31.207 30.300 0.026 0.000 1.030 129 R HN 0.666 nan 8.270 nan 0.000 0.491 130 I N 0.452 121.036 120.570 0.023 0.000 2.499 130 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 130 I C 0.104 176.233 176.117 0.020 0.000 1.048 130 I CA -0.683 60.631 61.300 0.023 0.000 1.062 130 I CB 2.395 40.411 38.000 0.028 0.000 1.238 130 I HN 0.640 nan 8.210 nan 0.000 0.426 131 G N 4.325 113.132 108.800 0.012 0.000 2.415 131 G HA2 0.696 4.655 3.960 -0.001 0.000 0.327 131 G HA3 0.696 4.655 3.960 -0.001 0.000 0.327 131 G C -0.946 173.962 174.900 0.014 0.000 1.182 131 G CA -0.526 44.576 45.100 0.004 0.000 0.924 131 G HN 0.371 nan 8.290 nan 0.000 0.470 132 K N 0.708 121.133 120.400 0.041 0.000 2.123 132 K HA 0.682 5.001 4.320 -0.001 0.000 0.259 132 K C -0.363 176.276 176.600 0.066 0.000 0.960 132 K CA -0.364 55.969 56.287 0.077 0.000 0.872 132 K CB 2.160 34.759 32.500 0.166 0.000 1.079 132 K HN 0.350 nan 8.250 nan 0.000 0.440 133 I N 2.932 123.537 120.570 0.057 0.000 2.500 133 I HA 0.197 4.367 4.170 -0.001 0.000 0.286 133 I C -1.311 174.844 176.117 0.062 0.000 1.063 133 I CA -1.000 60.323 61.300 0.039 0.000 1.062 133 I CB 1.692 39.677 38.000 -0.025 0.000 1.223 133 I HN 0.263 nan 8.210 nan 0.000 0.435 134 L N 8.570 129.861 121.223 0.114 0.000 2.353 134 L HA 0.532 4.871 4.340 -0.001 0.000 0.269 134 L C -0.393 176.501 176.870 0.039 0.000 1.085 134 L CA 0.087 54.973 54.840 0.076 0.000 0.938 134 L CB 0.006 42.128 42.059 0.104 0.000 1.312 134 L HN 0.367 nan 8.230 nan 0.000 0.429 135 I N 3.202 123.777 120.570 0.008 0.000 2.612 135 I HA 0.433 4.602 4.170 -0.001 0.000 0.295 135 I C -0.076 176.037 176.117 -0.007 0.000 1.011 135 I CA -0.381 60.915 61.300 -0.007 0.000 1.326 135 I CB 1.435 39.418 38.000 -0.028 0.000 1.427 135 I HN 0.575 nan 8.210 nan 0.000 0.537 136 Q N 4.037 123.832 119.800 -0.008 0.000 2.352 136 Q HA 0.333 4.673 4.340 -0.001 0.000 0.270 136 Q C -1.249 174.746 176.000 -0.010 0.000 1.006 136 Q CA -0.915 54.884 55.803 -0.007 0.000 0.880 136 Q CB 1.690 30.428 28.738 -0.000 0.000 1.392 136 Q HN 0.476 nan 8.270 nan 0.000 0.401 137 R N 1.705 122.198 120.500 -0.012 0.000 2.784 137 R HA 0.101 4.441 4.340 -0.001 0.000 0.266 137 R C -0.429 175.868 176.300 -0.005 0.000 1.044 137 R CA 0.096 56.187 56.100 -0.015 0.000 1.151 137 R CB 0.126 30.416 30.300 -0.016 0.000 1.037 137 R HN 0.698 nan 8.270 nan 0.000 0.478 138 D N 0.281 120.677 120.400 -0.006 0.000 2.358 138 D HA 0.010 4.650 4.640 -0.001 0.000 0.244 138 D C 0.995 177.299 176.300 0.007 0.000 1.163 138 D CA -0.201 53.799 54.000 -0.000 0.000 0.945 138 D CB 0.853 41.651 40.800 -0.003 0.000 1.152 138 D HN 0.253 nan 8.370 nan 0.000 0.451 139 E N 0.248 120.453 120.200 0.008 0.000 2.012 139 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 139 E C 1.829 178.438 176.600 0.015 0.000 1.007 139 E CA 2.133 58.541 56.400 0.012 0.000 0.816 139 E CB -0.801 28.905 29.700 0.010 0.000 0.762 139 E HN 0.715 nan 8.360 nan 0.000 0.451 140 T N -1.963 112.599 114.554 0.012 0.000 3.071 140 T HA 0.054 4.403 4.350 -0.001 0.000 0.239 140 T C 2.105 176.812 174.700 0.012 0.000 0.997 140 T CA 0.880 62.988 62.100 0.014 0.000 1.134 140 T CB -0.604 68.271 68.868 0.012 0.000 0.928 140 T HN -0.029 nan 8.240 nan 0.000 0.453 141 T N 2.228 116.786 114.554 0.006 0.000 2.737 141 T HA 0.110 4.459 4.350 -0.001 0.000 0.269 141 T C 1.864 176.563 174.700 -0.002 0.000 1.040 141 T CA 1.762 63.863 62.100 0.001 0.000 1.142 141 T CB -0.903 67.963 68.868 -0.003 0.000 0.861 141 T HN 0.983 nan 8.240 nan 0.000 0.456 142 A N 0.768 123.587 122.820 -0.002 0.000 3.172 142 A HA -0.188 4.131 4.320 -0.001 0.000 0.263 142 A C 0.651 178.216 177.584 -0.031 0.000 1.215 142 A CA 1.261 53.293 52.037 -0.009 0.000 1.065 142 A CB -1.938 17.062 19.000 0.000 0.000 1.148 142 A HN 0.707 nan 8.150 nan 0.000 0.904 143 E N 0.869 121.052 120.200 -0.028 0.000 2.250 143 E HA 0.592 4.941 4.350 -0.001 0.000 0.269 143 E C -2.492 174.089 176.600 -0.032 0.000 1.018 143 E CA -1.848 54.529 56.400 -0.038 0.000 0.873 143 E CB 1.071 30.753 29.700 -0.031 0.000 1.134 143 E HN 0.338 nan 8.360 nan 0.000 0.403 144 P HA 0.024 nan 4.420 nan 0.000 0.269 144 P C -0.634 176.652 177.300 -0.023 0.000 1.211 144 P CA 0.288 63.369 63.100 -0.032 0.000 0.781 144 P CB 0.574 32.251 31.700 -0.038 0.000 0.877 145 K N 1.115 121.504 120.400 -0.018 0.000 2.572 145 K HA 0.343 4.662 4.320 -0.001 0.000 0.263 145 K C -1.556 175.038 176.600 -0.009 0.000 0.932 145 K CA -0.914 55.366 56.287 -0.013 0.000 0.838 145 K CB 1.357 33.852 32.500 -0.008 0.000 1.366 145 K HN 0.243 nan 8.250 nan 0.000 0.425 146 L N 4.311 125.528 121.223 -0.009 0.000 2.380 146 L HA 0.296 4.635 4.340 -0.001 0.000 0.273 146 L C -0.084 176.793 176.870 0.013 0.000 1.138 146 L CA 0.443 55.281 54.840 -0.005 0.000 0.832 146 L CB 0.926 42.974 42.059 -0.018 0.000 1.124 146 L HN 0.894 nan 8.230 nan 0.000 0.454 147 I N 4.179 124.773 120.570 0.039 0.000 4.398 147 I HA 0.288 4.458 4.170 -0.001 0.000 0.310 147 I C -0.938 175.262 176.117 0.139 0.000 1.232 147 I CA 0.126 61.465 61.300 0.066 0.000 1.312 147 I CB 0.317 38.351 38.000 0.056 0.000 1.347 147 I HN 0.634 nan 8.210 nan 0.000 0.454 148 Y N 1.505 121.790 120.300 -0.026 0.000 2.552 148 Y HA 0.614 5.163 4.550 -0.001 0.000 0.337 148 Y C -1.658 174.225 175.900 -0.028 0.000 1.094 148 Y CA -1.036 57.049 58.100 -0.025 0.000 1.028 148 Y CB 1.307 39.753 38.460 -0.024 0.000 1.321 148 Y HN 0.209 nan 8.280 nan 0.000 0.456 149 E N 3.914 123.682 120.200 -0.720 0.000 2.422 149 E HA 0.458 4.807 4.350 -0.001 0.000 0.289 149 E C -2.195 174.028 176.600 -0.628 0.000 0.985 149 E CA -1.237 54.858 56.400 -0.509 0.000 0.812 149 E CB 2.061 31.635 29.700 -0.210 0.000 1.226 149 E HN 0.407 nan 8.360 nan 0.000 0.419 150 K N 3.373 123.543 120.400 -0.383 0.000 2.723 150 K HA 0.324 4.644 4.320 -0.001 0.000 0.229 150 K C -1.355 175.185 176.600 -0.101 0.000 1.022 150 K CA -0.506 55.642 56.287 -0.232 0.000 1.045 150 K CB 1.123 33.525 32.500 -0.164 0.000 1.227 150 K HN 0.479 nan 8.250 nan 0.000 0.516 151 L N 1.720 122.888 121.223 -0.092 0.000 2.331 151 L HA 0.596 4.936 4.340 -0.001 0.000 0.268 151 L C -2.169 174.676 176.870 -0.042 0.000 1.015 151 L CA -2.126 52.680 54.840 -0.056 0.000 0.807 151 L CB 0.098 42.120 42.059 -0.062 0.000 1.293 151 L HN 0.264 nan 8.230 nan 0.000 0.451 152 P HA 0.169 nan 4.420 nan 0.000 0.271 152 P C -0.068 177.218 177.300 -0.023 0.000 1.220 152 P CA -0.212 62.879 63.100 -0.016 0.000 0.768 152 P CB 0.982 32.680 31.700 -0.003 0.000 0.848 153 A N 2.523 125.331 122.820 -0.020 0.000 2.178 153 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 153 A C 1.708 179.281 177.584 -0.019 0.000 1.157 153 A CA 1.589 53.612 52.037 -0.023 0.000 0.689 153 A CB -0.682 18.306 19.000 -0.019 0.000 0.787 153 A HN 0.537 nan 8.150 nan 0.000 0.465 154 D N -0.962 119.431 120.400 -0.012 0.000 2.360 154 D HA 0.037 4.677 4.640 -0.001 0.000 0.210 154 D C 1.339 177.632 176.300 -0.012 0.000 1.047 154 D CA -0.158 53.838 54.000 -0.007 0.000 0.854 154 D CB -0.383 40.421 40.800 0.006 0.000 0.936 154 D HN 0.379 nan 8.370 nan 0.000 0.514 155 I N 1.084 121.643 120.570 -0.019 0.000 2.576 155 I HA -0.330 3.839 4.170 -0.001 0.000 0.263 155 I C 2.139 178.227 176.117 -0.048 0.000 1.183 155 I CA 1.292 62.575 61.300 -0.029 0.000 1.432 155 I CB 0.041 38.018 38.000 -0.038 0.000 1.100 155 I HN 0.129 nan 8.210 nan 0.000 0.452 156 R N 0.155 120.626 120.500 -0.048 0.000 2.193 156 R HA -0.071 4.268 4.340 -0.001 0.000 0.213 156 R C 1.057 177.313 176.300 -0.074 0.000 1.055 156 R CA 1.116 57.177 56.100 -0.065 0.000 0.995 156 R CB -0.391 29.877 30.300 -0.054 0.000 0.893 156 R HN 0.374 nan 8.270 nan 0.000 0.459 157 E N 1.406 121.578 120.200 -0.047 0.000 2.437 157 E HA 0.114 4.463 4.350 -0.001 0.000 0.195 157 E C -0.387 176.202 176.600 -0.019 0.000 1.029 157 E CA -0.268 56.110 56.400 -0.037 0.000 0.948 157 E CB 0.477 30.175 29.700 -0.003 0.000 1.082 157 E HN 0.339 nan 8.360 nan 0.000 0.456 158 R N -0.789 119.685 120.500 -0.043 0.000 2.836 158 R HA 0.423 4.763 4.340 -0.001 0.000 0.269 158 R C -1.239 175.022 176.300 -0.065 0.000 1.010 158 R CA -0.945 55.171 56.100 0.026 0.000 0.930 158 R CB 0.569 30.922 30.300 0.087 0.000 1.218 158 R HN -0.105 nan 8.270 nan 0.000 0.473 159 W N 0.854 122.165 121.300 0.018 0.000 2.218 159 W HA 0.385 5.045 4.660 -0.001 0.000 0.326 159 W C 0.104 176.624 176.519 0.001 0.000 1.276 159 W CA -0.172 57.180 57.345 0.012 0.000 1.210 159 W CB 1.096 30.567 29.460 0.020 0.000 1.143 159 W HN 0.240 nan 8.180 nan 0.000 0.563 160 V N 6.602 126.613 119.914 0.161 0.000 2.378 160 V HA 0.381 4.501 4.120 -0.001 0.000 0.288 160 V C -0.353 175.801 176.094 0.100 0.000 1.016 160 V CA -1.066 61.288 62.300 0.090 0.000 0.840 160 V CB 0.851 32.672 31.823 -0.003 0.000 0.994 160 V HN 0.386 nan 8.190 nan 0.000 0.431 161 M N 7.582 127.236 119.600 0.089 0.000 2.319 161 M HA 0.283 4.762 4.480 -0.001 0.000 0.343 161 M C -0.538 175.797 176.300 0.059 0.000 1.364 161 M CA -0.382 54.965 55.300 0.079 0.000 1.292 161 M CB 0.517 33.150 32.600 0.055 0.000 1.432 161 M HN 0.554 nan 8.290 nan 0.000 0.448 162 L N 5.092 126.357 121.223 0.070 0.000 2.360 162 L HA 0.332 4.671 4.340 -0.001 0.000 0.276 162 L C -1.041 175.905 176.870 0.127 0.000 1.121 162 L CA -0.008 54.852 54.840 0.035 0.000 0.845 162 L CB 0.420 42.432 42.059 -0.078 0.000 1.143 162 L HN 0.429 nan 8.230 nan 0.000 0.452 163 L N 5.623 126.887 121.223 0.068 0.000 2.276 163 L HA 0.532 4.871 4.340 -0.001 0.000 0.286 163 L C -0.863 176.049 176.870 0.069 0.000 1.024 163 L CA -0.094 54.787 54.840 0.069 0.000 0.826 163 L CB 0.975 43.041 42.059 0.013 0.000 1.211 163 L HN 0.599 nan 8.230 nan 0.000 0.422 164 D N 4.729 125.208 120.400 0.133 0.000 2.591 164 D HA 0.303 4.943 4.640 -0.001 0.000 0.222 164 D C -2.095 174.193 176.300 -0.020 0.000 1.360 164 D CA -1.020 53.032 54.000 0.086 0.000 0.967 164 D CB 2.671 43.586 40.800 0.192 0.000 1.456 164 D HN 0.135 nan 8.370 nan 0.000 0.588 165 P HA -0.067 nan 4.420 nan 0.000 0.218 165 P C 0.411 177.570 177.300 -0.235 0.000 1.149 165 P CA 0.612 63.479 63.100 -0.389 0.000 0.817 165 P CB 0.490 31.609 31.700 -0.967 0.000 0.785 166 M N -0.973 118.556 119.600 -0.118 0.000 2.578 166 M HA 0.324 4.804 4.480 -0.001 0.000 0.321 166 M C -0.732 175.583 176.300 0.025 0.000 1.182 166 M CA -0.772 54.507 55.300 -0.036 0.000 0.965 166 M CB 2.065 34.663 32.600 -0.003 0.000 1.694 166 M HN -0.213 nan 8.290 nan 0.000 0.461 167 C N 3.483 122.796 119.300 0.022 0.000 3.445 167 C HA 0.789 5.248 4.460 -0.001 0.000 0.213 167 C C 1.005 176.017 174.990 0.036 0.000 1.319 167 C CA -0.197 58.861 59.018 0.068 0.000 1.402 167 C CB -1.502 26.274 27.740 0.060 0.000 1.819 167 C HN 0.992 nan 8.230 nan 0.000 0.491 168 A N 2.702 125.534 122.820 0.021 0.000 1.861 168 A HA 0.022 4.342 4.320 -0.001 0.000 0.214 168 A C 2.162 179.759 177.584 0.022 0.000 1.322 168 A CA 2.115 54.164 52.037 0.021 0.000 0.601 168 A CB -1.057 17.945 19.000 0.004 0.000 0.966 168 A HN 0.941 nan 8.150 nan 0.000 0.471 169 T N -4.360 110.192 114.554 -0.004 0.000 3.057 169 T HA 0.444 4.793 4.350 -0.001 0.000 0.254 169 T C 0.939 175.624 174.700 -0.024 0.000 1.094 169 T CA 1.260 63.347 62.100 -0.023 0.000 1.088 169 T CB 0.253 69.066 68.868 -0.092 0.000 0.934 169 T HN 2.094 nan 8.240 nan 0.000 0.497 170 A N 0.159 122.969 122.820 -0.016 0.000 3.031 170 A HA -0.060 4.260 4.320 -0.001 0.000 0.244 170 A C 1.693 179.254 177.584 -0.038 0.000 1.341 170 A CA 1.172 53.201 52.037 -0.012 0.000 0.943 170 A CB -2.397 16.605 19.000 0.004 0.000 1.122 170 A HN 0.921 nan 8.150 nan 0.000 0.760 171 G N -0.887 107.879 108.800 -0.057 0.000 2.394 171 G HA2 0.063 4.022 3.960 -0.001 0.000 0.215 171 G HA3 0.063 4.022 3.960 -0.001 0.000 0.215 171 G C 1.609 176.474 174.900 -0.058 0.000 1.165 171 G CA 1.718 46.780 45.100 -0.062 0.000 0.784 171 G HN 0.883 nan 8.290 nan 0.000 0.535 172 S N -0.320 115.342 115.700 -0.063 0.000 2.357 172 S HA -0.077 4.392 4.470 -0.001 0.000 0.221 172 S C 2.333 176.870 174.600 -0.106 0.000 1.031 172 S CA 0.919 59.078 58.200 -0.069 0.000 0.982 172 S CB -0.306 62.861 63.200 -0.055 0.000 0.853 172 S HN 0.159 nan 8.310 nan 0.000 0.458 173 V N 1.054 120.885 119.914 -0.138 0.000 2.490 173 V HA -0.186 3.934 4.120 -0.001 0.000 0.250 173 V C 2.107 178.041 176.094 -0.267 0.000 1.061 173 V CA 1.699 63.830 62.300 -0.281 0.000 1.064 173 V CB -0.645 30.924 31.823 -0.422 0.000 0.670 173 V HN 0.650 nan 8.190 nan 0.000 0.461 174 C N 0.027 119.254 119.300 -0.122 0.000 2.457 174 C HA -0.011 4.448 4.460 -0.001 0.000 0.278 174 C C 2.543 177.530 174.990 -0.005 0.000 1.309 174 C CA 1.212 60.242 59.018 0.020 0.000 1.735 174 C CB -0.822 26.991 27.740 0.123 0.000 1.992 174 C HN 0.669 nan 8.230 nan 0.000 0.493 175 K N 1.855 122.229 120.400 -0.043 0.000 2.362 175 K HA 0.056 4.376 4.320 -0.001 0.000 0.200 175 K C 1.684 178.229 176.600 -0.092 0.000 1.046 175 K CA 1.490 57.751 56.287 -0.044 0.000 0.952 175 K CB -0.274 32.201 32.500 -0.042 0.000 0.753 175 K HN 0.396 nan 8.250 nan 0.000 0.466 176 A N 0.757 123.486 122.820 -0.151 0.000 1.850 176 A HA 0.067 4.387 4.320 -0.001 0.000 0.212 176 A C 2.128 179.566 177.584 -0.245 0.000 1.208 176 A CA 1.116 53.043 52.037 -0.183 0.000 0.609 176 A CB -0.606 18.263 19.000 -0.219 0.000 0.860 176 A HN 0.267 nan 8.150 nan 0.000 0.448 177 I N -0.024 120.320 120.570 -0.377 0.000 2.185 177 I HA -0.349 3.820 4.170 -0.001 0.000 0.246 177 I C 2.584 178.446 176.117 -0.424 0.000 1.088 177 I CA 2.041 63.011 61.300 -0.550 0.000 1.347 177 I CB -0.418 36.924 38.000 -1.096 0.000 1.041 177 I HN 0.581 nan 8.210 nan 0.000 0.415 178 E N 0.906 120.949 120.200 -0.261 0.000 2.033 178 E HA -0.267 4.083 4.350 -0.001 0.000 0.199 178 E C 2.297 178.845 176.600 -0.087 0.000 1.011 178 E CA 2.708 59.065 56.400 -0.072 0.000 0.815 178 E CB -0.070 29.646 29.700 0.026 0.000 0.755 178 E HN 0.447 nan 8.360 nan 0.000 0.451 179 V N -0.293 119.564 119.914 -0.094 0.000 2.568 179 V HA -0.209 3.911 4.120 -0.001 0.000 0.253 179 V C 2.229 178.265 176.094 -0.097 0.000 1.072 179 V CA 1.197 63.447 62.300 -0.083 0.000 1.084 179 V CB -0.522 31.253 31.823 -0.080 0.000 0.676 179 V HN 0.209 nan 8.190 nan 0.000 0.469 180 L N -0.716 120.429 121.223 -0.130 0.000 2.141 180 L HA 0.019 4.358 4.340 -0.001 0.000 0.209 180 L C 2.473 179.273 176.870 -0.116 0.000 1.094 180 L CA 1.646 56.408 54.840 -0.130 0.000 0.763 180 L CB -1.345 40.615 42.059 -0.165 0.000 0.908 180 L HN 0.375 nan 8.230 nan 0.000 0.437 181 L N -0.718 120.435 121.223 -0.117 0.000 2.072 181 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 181 L C 2.611 179.448 176.870 -0.055 0.000 1.079 181 L CA 1.323 56.115 54.840 -0.080 0.000 0.752 181 L CB -0.803 41.226 42.059 -0.051 0.000 0.906 181 L HN 0.173 nan 8.230 nan 0.000 0.436 182 R N -0.458 120.012 120.500 -0.050 0.000 2.241 182 R HA -0.044 4.295 4.340 -0.001 0.000 0.224 182 R C 1.484 177.756 176.300 -0.047 0.000 1.101 182 R CA 0.797 56.873 56.100 -0.040 0.000 0.995 182 R CB -0.203 30.075 30.300 -0.038 0.000 0.870 182 R HN 0.365 nan 8.270 nan 0.000 0.463 183 L N -0.969 120.219 121.223 -0.058 0.000 2.640 183 L HA 0.238 4.578 4.340 -0.001 0.000 0.230 183 L C 0.929 177.764 176.870 -0.058 0.000 1.123 183 L CA 0.231 55.037 54.840 -0.057 0.000 0.900 183 L CB 0.607 42.628 42.059 -0.064 0.000 1.146 183 L HN 0.299 nan 8.230 nan 0.000 0.484 184 G N 0.586 109.350 108.800 -0.060 0.000 2.130 184 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 184 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 184 G C 0.066 174.917 174.900 -0.082 0.000 0.999 184 G CA -0.161 44.902 45.100 -0.062 0.000 0.686 184 G HN 0.076 nan 8.290 nan 0.000 0.515 185 V N 1.889 121.745 119.914 -0.096 0.000 2.583 185 V HA 0.377 4.497 4.120 -0.001 0.000 0.287 185 V C 0.606 176.617 176.094 -0.137 0.000 1.051 185 V CA -0.696 61.528 62.300 -0.126 0.000 1.010 185 V CB 1.453 33.198 31.823 -0.130 0.000 0.988 185 V HN 0.266 nan 8.190 nan 0.000 0.478 186 K N 4.083 124.377 120.400 -0.177 0.000 2.339 186 K HA 0.131 4.450 4.320 -0.001 0.000 0.286 186 K C 0.723 177.229 176.600 -0.157 0.000 1.050 186 K CA -0.122 56.064 56.287 -0.167 0.000 0.956 186 K CB 0.493 32.858 32.500 -0.225 0.000 0.990 186 K HN 0.886 nan 8.250 nan 0.000 0.475 187 E N 1.946 122.089 120.200 -0.095 0.000 2.528 187 E HA -0.063 4.286 4.350 -0.001 0.000 0.237 187 E C 0.288 176.871 176.600 -0.027 0.000 1.408 187 E CA 0.234 56.592 56.400 -0.070 0.000 1.571 187 E CB -0.118 29.575 29.700 -0.012 0.000 1.395 187 E HN 0.643 nan 8.360 nan 0.000 0.438 188 E N 0.400 120.558 120.200 -0.071 0.000 2.673 188 E HA 0.087 4.436 4.350 -0.001 0.000 0.215 188 E C 0.894 177.450 176.600 -0.073 0.000 0.935 188 E CA -0.350 56.046 56.400 -0.006 0.000 1.341 188 E CB 0.038 29.741 29.700 0.005 0.000 1.277 188 E HN 0.048 nan 8.360 nan 0.000 0.667 189 R N 1.074 121.394 120.500 -0.301 0.000 2.552 189 R HA 0.469 4.809 4.340 -0.001 0.000 0.314 189 R C -0.200 176.045 176.300 -0.092 0.000 1.041 189 R CA 0.077 55.788 56.100 -0.648 0.000 1.076 189 R CB 0.314 29.916 30.300 -1.162 0.000 1.290 189 R HN 0.160 nan 8.270 nan 0.000 0.563 190 I N 1.571 122.150 120.570 0.014 0.000 2.354 190 I HA 0.296 4.465 4.170 -0.001 0.000 0.286 190 I C -0.564 175.634 176.117 0.135 0.000 1.007 190 I CA -0.695 60.629 61.300 0.039 0.000 1.167 190 I CB 1.440 39.400 38.000 -0.066 0.000 1.320 190 I HN -0.141 nan 8.210 nan 0.000 0.458 191 I N 7.063 127.738 120.570 0.174 0.000 2.337 191 I HA 0.198 4.368 4.170 -0.001 0.000 0.285 191 I C -0.166 176.078 176.117 0.211 0.000 1.041 191 I CA -0.351 61.063 61.300 0.190 0.000 1.199 191 I CB 0.697 38.797 38.000 0.166 0.000 1.370 191 I HN 0.483 nan 8.210 nan 0.000 0.470 192 F N 7.007 126.964 119.950 0.011 0.000 2.434 192 F HA 0.280 4.807 4.527 -0.001 0.000 0.358 192 F C -0.034 175.756 175.800 -0.016 0.000 1.136 192 F CA -0.625 57.359 58.000 -0.026 0.000 1.157 192 F CB 0.750 39.714 39.000 -0.059 0.000 1.167 192 F HN 0.094 nan 8.300 nan 0.000 0.539 193 V N 7.240 127.239 119.914 0.142 0.000 2.364 193 V HA 0.228 4.348 4.120 -0.001 0.000 0.272 193 V C -0.132 175.799 176.094 -0.272 0.000 1.036 193 V CA -0.485 61.758 62.300 -0.095 0.000 0.880 193 V CB 1.079 32.889 31.823 -0.021 0.000 0.991 193 V HN 0.796 nan 8.190 nan 0.000 0.460 194 N N 4.604 123.059 118.700 -0.409 0.000 2.329 194 N HA 0.449 5.188 4.740 -0.001 0.000 0.282 194 N C 0.131 175.483 175.510 -0.262 0.000 1.198 194 N CA -0.621 52.178 53.050 -0.418 0.000 0.790 194 N CB 2.489 40.513 38.487 -0.773 0.000 1.579 194 N HN 0.344 nan 8.380 nan 0.000 0.475 195 I N 0.525 120.969 120.570 -0.211 0.000 2.368 195 I HA 0.191 4.360 4.170 -0.001 0.000 0.238 195 I C 0.695 176.764 176.117 -0.081 0.000 1.076 195 I CA 0.438 61.662 61.300 -0.127 0.000 1.397 195 I CB 0.202 38.139 38.000 -0.105 0.000 1.141 195 I HN 0.346 nan 8.210 nan 0.000 0.430 196 L N 0.690 121.875 121.223 -0.063 0.000 2.381 196 L HA 0.798 5.138 4.340 -0.001 0.000 0.268 196 L C -1.305 175.544 176.870 -0.035 0.000 0.997 196 L CA -0.430 54.398 54.840 -0.019 0.000 0.818 196 L CB 1.946 44.033 42.059 0.046 0.000 1.310 196 L HN 0.156 nan 8.230 nan 0.000 0.416 197 A N 2.980 125.785 122.820 -0.025 0.000 2.609 197 A HA 0.875 5.194 4.320 -0.001 0.000 0.291 197 A C -1.472 176.112 177.584 -0.000 0.000 1.096 197 A CA -0.219 51.805 52.037 -0.021 0.000 0.684 197 A CB 1.629 20.594 19.000 -0.059 0.000 1.282 197 A HN 0.892 nan 8.150 nan 0.000 0.412 198 A N 0.870 123.695 122.820 0.009 0.000 2.305 198 A HA 0.745 5.065 4.320 -0.001 0.000 0.322 198 A C -1.995 175.587 177.584 -0.004 0.000 1.187 198 A CA -1.771 50.276 52.037 0.017 0.000 0.825 198 A CB 0.520 19.543 19.000 0.038 0.000 1.164 198 A HN 0.428 nan 8.150 nan 0.000 0.498 199 P HA -0.280 nan 4.420 nan 0.000 0.217 199 P C 1.261 178.537 177.300 -0.041 0.000 1.151 199 P CA 2.090 65.171 63.100 -0.032 0.000 0.849 199 P CB 0.134 31.838 31.700 0.006 0.000 0.787 200 Q N -1.718 118.083 119.800 0.002 0.000 2.378 200 Q HA 0.037 4.377 4.340 -0.001 0.000 0.205 200 Q C 2.139 178.141 176.000 0.002 0.000 0.954 200 Q CA 1.413 57.224 55.803 0.014 0.000 0.901 200 Q CB -1.162 27.599 28.738 0.037 0.000 0.981 200 Q HN 0.163 nan 8.270 nan 0.000 0.483 201 G N 1.110 109.910 108.800 -0.001 0.000 2.408 201 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.215 201 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.215 201 G C 1.261 176.161 174.900 -0.001 0.000 1.156 201 G CA 0.359 45.464 45.100 0.008 0.000 0.793 201 G HN 0.192 nan 8.290 nan 0.000 0.535 202 I N 0.771 121.315 120.570 -0.044 0.000 2.163 202 I HA -0.015 4.154 4.170 -0.001 0.000 0.240 202 I C 2.494 178.550 176.117 -0.103 0.000 1.081 202 I CA 1.111 62.369 61.300 -0.071 0.000 1.353 202 I CB -0.503 37.359 38.000 -0.230 0.000 1.054 202 I HN 0.143 nan 8.210 nan 0.000 0.407 203 E N 0.494 120.576 120.200 -0.196 0.000 2.114 203 E HA -0.256 4.094 4.350 -0.001 0.000 0.199 203 E C 2.392 179.052 176.600 0.101 0.000 1.008 203 E CA 1.512 57.900 56.400 -0.021 0.000 0.810 203 E CB -0.034 29.704 29.700 0.062 0.000 0.739 203 E HN 0.145 nan 8.360 nan 0.000 0.456 204 R N -0.236 120.286 120.500 0.037 0.000 2.073 204 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 204 R C 2.540 178.843 176.300 0.005 0.000 1.134 204 R CA 1.592 57.705 56.100 0.022 0.000 0.952 204 R CB -1.024 29.276 30.300 0.001 0.000 0.850 204 R HN 0.403 nan 8.270 nan 0.000 0.433 205 V N -2.157 117.740 119.914 -0.027 0.000 2.515 205 V HA -0.096 4.023 4.120 -0.001 0.000 0.250 205 V C 1.621 177.618 176.094 -0.162 0.000 1.058 205 V CA 1.447 63.691 62.300 -0.094 0.000 1.064 205 V CB -0.788 30.910 31.823 -0.209 0.000 0.675 205 V HN 0.001 nan 8.190 nan 0.000 0.461 206 F N 0.818 120.848 119.950 0.133 0.000 2.693 206 F HA 0.365 4.891 4.527 -0.001 0.000 0.303 206 F C 1.977 177.883 175.800 0.177 0.000 1.143 206 F CA 0.600 58.724 58.000 0.206 0.000 1.389 206 F CB -0.265 38.954 39.000 0.366 0.000 1.060 206 F HN 0.210 nan 8.300 nan 0.000 0.535 207 K N -0.193 120.311 120.400 0.174 0.000 2.312 207 K HA 0.018 4.338 4.320 -0.001 0.000 0.206 207 K C 1.745 178.311 176.600 -0.056 0.000 1.121 207 K CA 0.289 56.630 56.287 0.089 0.000 0.923 207 K CB 0.293 32.829 32.500 0.060 0.000 1.162 207 K HN -0.079 nan 8.250 nan 0.000 0.478 208 E N 0.214 120.287 120.200 -0.213 0.000 2.072 208 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 208 E C 0.011 176.179 176.600 -0.720 0.000 0.985 208 E CA 1.210 57.259 56.400 -0.585 0.000 0.801 208 E CB 0.042 29.172 29.700 -0.950 0.000 0.750 208 E HN 0.371 nan 8.360 nan 0.000 0.452 209 Y N -0.646 119.636 120.300 -0.029 0.000 2.705 209 Y HA 0.298 4.847 4.550 -0.001 0.000 0.355 209 Y C -1.969 173.945 175.900 0.024 0.000 1.039 209 Y CA -2.193 55.889 58.100 -0.029 0.000 1.233 209 Y CB 1.505 39.911 38.460 -0.090 0.000 1.103 209 Y HN -0.058 nan 8.280 nan 0.000 0.624 210 P HA -0.113 nan 4.420 nan 0.000 0.225 210 P C 0.953 178.449 177.300 0.326 0.000 1.148 210 P CA 1.372 64.666 63.100 0.323 0.000 0.779 210 P CB 0.358 32.182 31.700 0.207 0.000 0.780 211 K N -0.484 120.053 120.400 0.228 0.000 2.374 211 K HA 0.117 4.436 4.320 -0.001 0.000 0.196 211 K C 0.319 177.038 176.600 0.199 0.000 1.023 211 K CA 0.047 56.452 56.287 0.197 0.000 1.103 211 K CB 0.317 32.890 32.500 0.123 0.000 0.848 211 K HN 0.093 nan 8.250 nan 0.000 0.528 212 V N 0.162 120.189 119.914 0.187 0.000 2.583 212 V HA 0.347 4.466 4.120 -0.001 0.000 0.287 212 V C -0.012 176.245 176.094 0.272 0.000 1.051 212 V CA -1.005 61.375 62.300 0.133 0.000 1.010 212 V CB 0.999 32.809 31.823 -0.022 0.000 0.988 212 V HN -0.005 nan 8.190 nan 0.000 0.478 213 R N 4.079 124.736 120.500 0.262 0.000 2.459 213 R HA 0.680 5.019 4.340 -0.001 0.000 0.281 213 R C -0.296 176.187 176.300 0.305 0.000 1.050 213 R CA -0.448 55.839 56.100 0.312 0.000 1.055 213 R CB 1.315 31.755 30.300 0.234 0.000 1.045 213 R HN 0.985 nan 8.270 nan 0.000 0.495 214 M N 3.465 123.267 119.600 0.337 0.000 2.090 214 M HA 0.321 4.801 4.480 -0.001 0.000 0.277 214 M C -1.657 174.688 176.300 0.075 0.000 0.935 214 M CA -0.776 54.646 55.300 0.204 0.000 0.966 214 M CB 1.559 34.322 32.600 0.273 0.000 1.635 214 M HN 0.383 nan 8.290 nan 0.000 0.446 215 V N 5.192 125.098 119.914 -0.013 0.000 2.370 215 V HA 0.749 4.869 4.120 -0.001 0.000 0.279 215 V C -0.678 175.342 176.094 -0.123 0.000 1.029 215 V CA 0.371 62.648 62.300 -0.039 0.000 0.870 215 V CB 1.727 33.539 31.823 -0.019 0.000 0.984 215 V HN 0.969 nan 8.190 nan 0.000 0.451 216 T N 4.459 118.950 114.554 -0.105 0.000 2.887 216 T HA 0.734 5.084 4.350 -0.001 0.000 0.292 216 T C 0.513 175.164 174.700 -0.081 0.000 1.087 216 T CA 0.194 62.215 62.100 -0.133 0.000 1.009 216 T CB 1.997 70.778 68.868 -0.146 0.000 1.203 216 T HN 0.990 nan 8.240 nan 0.000 0.518 217 A N 0.803 123.578 122.820 -0.076 0.000 2.324 217 A HA 0.825 5.144 4.320 -0.001 0.000 0.220 217 A C 0.624 178.189 177.584 -0.031 0.000 1.209 217 A CA 0.570 52.579 52.037 -0.047 0.000 0.918 217 A CB 0.086 19.060 19.000 -0.044 0.000 0.959 217 A HN 1.325 nan 8.150 nan 0.000 0.507 218 A N -0.743 122.057 122.820 -0.033 0.000 2.566 218 A HA 0.579 4.898 4.320 -0.001 0.000 0.297 218 A C -1.546 176.029 177.584 -0.016 0.000 1.059 218 A CA -0.281 51.747 52.037 -0.015 0.000 0.691 218 A CB 1.134 20.134 19.000 0.000 0.000 1.282 218 A HN 0.559 nan 8.150 nan 0.000 0.401 219 V N 3.368 123.279 119.914 -0.005 0.000 2.385 219 V HA 0.308 4.427 4.120 -0.001 0.000 0.277 219 V C -0.596 175.505 176.094 0.011 0.000 1.012 219 V CA -0.671 61.628 62.300 -0.002 0.000 0.832 219 V CB 0.945 32.765 31.823 -0.006 0.000 1.028 219 V HN 0.955 nan 8.190 nan 0.000 0.436 220 D N 2.387 122.799 120.400 0.020 0.000 2.325 220 D HA 0.246 4.886 4.640 -0.001 0.000 0.262 220 D C 1.578 177.895 176.300 0.030 0.000 1.263 220 D CA -0.021 53.997 54.000 0.030 0.000 1.020 220 D CB 0.778 41.603 40.800 0.043 0.000 1.117 220 D HN 0.498 nan 8.370 nan 0.000 0.545 221 I N -2.433 118.158 120.570 0.035 0.000 2.556 221 I HA 0.148 4.318 4.170 -0.001 0.000 0.251 221 I C 0.882 177.023 176.117 0.040 0.000 1.105 221 I CA 0.206 61.526 61.300 0.035 0.000 1.436 221 I CB -0.077 37.942 38.000 0.032 0.000 1.139 221 I HN 0.372 nan 8.210 nan 0.000 0.438 222 C N -0.515 118.814 119.300 0.047 0.000 3.292 222 C HA 0.790 5.249 4.460 -0.001 0.000 0.369 222 C C -1.069 173.964 174.990 0.070 0.000 1.664 222 C CA -1.091 57.960 59.018 0.055 0.000 1.204 222 C CB 1.245 29.015 27.740 0.050 0.000 1.978 222 C HN 0.398 nan 8.230 nan 0.000 0.435 223 L N 2.570 123.843 121.223 0.082 0.000 2.362 223 L HA 0.637 4.977 4.340 -0.001 0.000 0.271 223 L C -0.108 176.819 176.870 0.095 0.000 1.002 223 L CA 0.091 54.997 54.840 0.110 0.000 0.818 223 L CB 1.788 43.931 42.059 0.139 0.000 1.298 223 L HN 1.046 nan 8.230 nan 0.000 0.420 224 N N 0.579 119.334 118.700 0.091 0.000 2.566 224 N HA 0.230 4.969 4.740 -0.001 0.000 0.299 224 N C 0.481 175.944 175.510 -0.078 0.000 1.277 224 N CA -0.225 52.840 53.050 0.024 0.000 0.965 224 N CB 0.263 38.762 38.487 0.020 0.000 1.142 224 N HN 0.471 nan 8.380 nan 0.000 0.596 225 S N -0.839 114.775 115.700 -0.144 0.000 2.419 225 S HA -0.092 4.377 4.470 -0.001 0.000 0.233 225 S C 1.518 175.755 174.600 -0.605 0.000 1.016 225 S CA 0.895 58.911 58.200 -0.307 0.000 0.974 225 S CB -0.272 62.821 63.200 -0.178 0.000 0.786 225 S HN 0.497 nan 8.310 nan 0.000 0.492 226 R N 0.113 120.423 120.500 -0.316 0.000 2.299 226 R HA 0.159 4.499 4.340 -0.001 0.000 0.197 226 R C -0.678 175.608 176.300 -0.024 0.000 0.971 226 R CA -0.209 55.794 56.100 -0.162 0.000 1.030 226 R CB -0.803 29.557 30.300 0.099 0.000 0.932 226 R HN 0.495 nan 8.270 nan 0.000 0.477 227 Y N -2.810 117.603 120.300 0.189 0.000 3.347 227 Y HA -0.307 4.243 4.550 -0.001 0.000 0.206 227 Y C -0.927 175.007 175.900 0.057 0.000 1.614 227 Y CA -0.056 58.103 58.100 0.098 0.000 1.485 227 Y CB -2.445 36.035 38.460 0.033 0.000 1.540 227 Y HN 0.012 nan 8.280 nan 0.000 0.530 228 Y N -0.059 120.308 120.300 0.112 0.000 2.446 228 Y HA 0.585 5.135 4.550 -0.001 0.000 0.345 228 Y C 0.629 176.575 175.900 0.078 0.000 0.984 228 Y CA -1.403 56.753 58.100 0.093 0.000 1.058 228 Y CB 1.088 39.584 38.460 0.060 0.000 1.220 228 Y HN 0.024 nan 8.280 nan 0.000 0.455 229 I N 4.443 125.135 120.570 0.203 0.000 2.581 229 I HA -0.084 4.085 4.170 -0.001 0.000 0.285 229 I C 1.392 177.601 176.117 0.152 0.000 1.129 229 I CA 0.037 61.423 61.300 0.143 0.000 1.397 229 I CB 0.564 38.631 38.000 0.111 0.000 1.399 229 I HN 0.674 nan 8.210 nan 0.000 0.537 230 V N 5.162 125.143 119.914 0.112 0.000 2.231 230 V HA -0.168 3.952 4.120 -0.001 0.000 0.248 230 V C -0.524 175.613 176.094 0.072 0.000 1.054 230 V CA 1.450 63.800 62.300 0.084 0.000 1.015 230 V CB -2.271 29.587 31.823 0.058 0.000 0.638 230 V HN 0.667 nan 8.190 nan 0.000 0.444 231 P HA 0.155 nan 4.420 nan 0.000 0.214 231 P C 1.414 178.762 177.300 0.080 0.000 1.162 231 P CA 1.883 65.017 63.100 0.057 0.000 0.874 231 P CB -0.760 30.968 31.700 0.046 0.000 0.784 232 G N 0.200 109.058 108.800 0.097 0.000 2.564 232 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.309 232 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.309 232 G C 0.427 175.415 174.900 0.146 0.000 1.320 232 G CA 0.336 45.516 45.100 0.133 0.000 0.941 232 G HN 0.474 nan 8.290 nan 0.000 0.543 233 I N 0.458 121.146 120.570 0.197 0.000 4.276 233 I HA 0.465 4.635 4.170 -0.001 0.000 0.343 233 I C 1.175 177.413 176.117 0.203 0.000 1.345 233 I CA 1.633 63.056 61.300 0.205 0.000 1.156 233 I CB -0.449 37.713 38.000 0.271 0.000 1.682 233 I HN 2.402 nan 8.210 nan 0.000 0.615 234 G N 2.169 111.122 108.800 0.255 0.000 2.496 234 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.243 234 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.243 234 G C -0.480 174.717 174.900 0.494 0.000 1.176 234 G CA 0.214 45.487 45.100 0.287 0.000 0.940 234 G HN 0.387 nan 8.290 nan 0.000 0.573 235 D N 0.648 121.274 120.400 0.376 0.000 2.467 235 D HA 0.445 5.084 4.640 -0.001 0.000 0.220 235 D C 1.246 177.688 176.300 0.238 0.000 1.103 235 D CA -0.370 53.832 54.000 0.336 0.000 0.886 235 D CB 0.480 41.455 40.800 0.293 0.000 1.025 235 D HN 0.240 nan 8.370 nan 0.000 0.514 236 F N 3.730 123.788 119.950 0.180 0.000 2.043 236 F HA -0.184 4.343 4.527 -0.001 0.000 0.297 236 F C 2.147 178.096 175.800 0.248 0.000 1.118 236 F CA 2.436 60.577 58.000 0.235 0.000 1.202 236 F CB -0.368 38.758 39.000 0.210 0.000 0.965 236 F HN 0.465 nan 8.300 nan 0.000 0.482 237 G N -0.617 108.518 108.800 0.559 0.000 2.459 237 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.217 237 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.217 237 G C 1.485 176.629 174.900 0.406 0.000 1.183 237 G CA 1.028 46.463 45.100 0.557 0.000 0.776 237 G HN 0.370 nan 8.290 nan 0.000 0.552 238 D N 0.553 121.106 120.400 0.255 0.000 2.157 238 D HA -0.124 4.515 4.640 -0.001 0.000 0.191 238 D C 2.719 179.045 176.300 0.043 0.000 1.004 238 D CA 0.930 55.021 54.000 0.151 0.000 0.854 238 D CB -0.129 40.736 40.800 0.108 0.000 0.936 238 D HN 0.319 nan 8.370 nan 0.000 0.446 239 R N -1.326 119.109 120.500 -0.108 0.000 2.119 239 R HA -0.086 4.254 4.340 -0.001 0.000 0.222 239 R C 2.263 178.339 176.300 -0.373 0.000 1.088 239 R CA 0.490 56.338 56.100 -0.419 0.000 0.984 239 R CB -0.295 29.436 30.300 -0.949 0.000 0.884 239 R HN 0.332 nan 8.270 nan 0.000 0.447 240 Y N -0.170 119.967 120.300 -0.273 0.000 2.337 240 Y HA -0.086 4.463 4.550 -0.001 0.000 0.293 240 Y C 1.214 176.836 175.900 -0.464 0.000 1.123 240 Y CA 1.355 59.282 58.100 -0.289 0.000 1.201 240 Y CB 0.222 38.500 38.460 -0.304 0.000 1.011 240 Y HN -0.123 nan 8.280 nan 0.000 0.545 241 F N -0.658 119.418 119.950 0.209 0.000 2.746 241 F HA 0.310 4.837 4.527 -0.001 0.000 0.297 241 F C 1.648 177.467 175.800 0.032 0.000 1.113 241 F CA 0.561 58.646 58.000 0.141 0.000 1.367 241 F CB 0.196 39.294 39.000 0.164 0.000 1.111 241 F HN 0.002 nan 8.300 nan 0.000 0.590 242 G N 1.405 110.251 108.800 0.076 0.000 2.289 242 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.280 242 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.280 242 G C 0.483 175.418 174.900 0.057 0.000 1.089 242 G CA 0.509 45.617 45.100 0.014 0.000 0.939 242 G HN 0.426 nan 8.290 nan 0.000 0.499 243 T N -2.526 112.082 114.554 0.091 0.000 3.275 243 T HA 0.606 4.955 4.350 -0.001 0.000 0.265 243 T C 0.840 175.568 174.700 0.048 0.000 0.978 243 T CA 0.315 62.462 62.100 0.078 0.000 0.923 243 T CB -0.170 68.761 68.868 0.105 0.000 1.126 243 T HN 1.060 nan 8.240 nan 0.000 0.538 244 M N 0.000 119.612 119.600 0.020 0.000 2.572 244 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 244 M CA 0.000 55.304 55.300 0.007 0.000 0.988 244 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 244 M HN 0.000 nan 8.290 nan 0.000 0.411