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 3pr8_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLKLYGFSVS NYYNXVKLAL LEKGLTFEEV TFYGGQAPQA LEVSPRGKVP DATA SEQUENCE VLETEHGFLS ETSVILDYIE QTQGGKALLP ADPFGQAKVR ELLKEIELYI DATA SEQUENCE ELPARTCYAE SFFGXSVEPL IKEKARADLL AGFATLKRNG RFAPYVAGEQ DATA SEQUENCE LTLADLXFCF SVDLANAVGK KVLNIDFLAD FPQAKALLQL XGENPHXPRI DATA SEQUENCE LADKEASXPA FXEXIRSG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.634 174.600 0.056 0.000 1.055 2 S CA 0.000 58.217 58.200 0.028 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 L N 2.896 124.170 121.223 0.085 0.000 2.653 3 L HA 0.104 4.444 4.340 -0.000 0.000 0.288 3 L C -0.259 176.709 176.870 0.163 0.000 1.243 3 L CA 0.802 55.713 54.840 0.118 0.000 0.906 3 L CB -0.090 42.048 42.059 0.133 0.000 1.154 3 L HN 0.354 nan 8.230 nan 0.000 0.498 4 K N 4.007 124.515 120.400 0.181 0.000 2.345 4 K HA 0.520 4.840 4.320 -0.000 0.000 0.255 4 K C -1.205 175.580 176.600 0.308 0.000 0.934 4 K CA -0.981 55.451 56.287 0.242 0.000 0.801 4 K CB 2.557 35.220 32.500 0.271 0.000 1.137 4 K HN 0.209 nan 8.250 nan 0.000 0.424 5 L N 3.831 125.229 121.223 0.292 0.000 2.280 5 L HA 0.355 4.695 4.340 -0.000 0.000 0.287 5 L C -1.472 175.634 176.870 0.393 0.000 1.023 5 L CA -0.311 54.695 54.840 0.277 0.000 0.819 5 L CB 0.268 42.373 42.059 0.076 0.000 1.212 5 L HN 0.488 nan 8.230 nan 0.000 0.420 6 Y N 4.552 124.973 120.300 0.201 0.000 2.313 6 Y HA 0.701 5.251 4.550 -0.000 0.000 0.332 6 Y C 1.027 177.124 175.900 0.330 0.000 1.071 6 Y CA 0.523 58.731 58.100 0.180 0.000 1.169 6 Y CB 1.641 40.029 38.460 -0.121 0.000 1.192 6 Y HN 0.800 nan 8.280 nan 0.000 0.487 7 G N 2.426 111.419 108.800 0.323 0.000 2.398 7 G HA2 0.290 4.250 3.960 -0.000 0.000 0.251 7 G HA3 0.290 4.250 3.960 -0.000 0.000 0.251 7 G C -1.923 172.669 174.900 -0.514 0.000 1.277 7 G CA -0.733 44.377 45.100 0.015 0.000 0.927 7 G HN 0.589 nan 8.290 nan 0.000 0.477 8 F N -1.730 117.530 119.950 -1.150 0.000 2.631 8 F HA 0.831 5.358 4.527 -0.000 0.000 0.308 8 F C 0.715 175.953 175.800 -0.937 0.000 1.097 8 F CA -0.537 56.892 58.000 -0.951 0.000 0.952 8 F CB 1.509 40.092 39.000 -0.694 0.000 1.307 8 F HN 0.296 nan 8.300 nan 0.000 0.450 9 S N 0.665 116.113 115.700 -0.420 0.000 2.561 9 S HA -0.004 4.466 4.470 -0.000 0.000 0.225 9 S C 1.480 175.967 174.600 -0.190 0.000 0.977 9 S CA 0.719 58.808 58.200 -0.185 0.000 0.926 9 S CB -0.209 63.001 63.200 0.017 0.000 0.769 9 S HN 0.551 nan 8.310 nan 0.000 0.533 10 V N 0.819 120.594 119.914 -0.232 0.000 3.129 10 V HA 0.087 4.207 4.120 -0.000 0.000 0.259 10 V C 1.188 177.007 176.094 -0.458 0.000 1.116 10 V CA 0.370 62.531 62.300 -0.232 0.000 1.127 10 V CB -0.285 31.468 31.823 -0.116 0.000 0.742 10 V HN 0.435 nan 8.190 nan 0.000 0.474 11 S N 2.441 117.576 115.700 -0.943 0.000 2.498 11 S HA 0.007 4.477 4.470 -0.000 0.000 0.281 11 S C 1.579 175.955 174.600 -0.373 0.000 1.265 11 S CA -0.143 57.581 58.200 -0.793 0.000 1.071 11 S CB 0.266 62.762 63.200 -1.172 0.000 0.894 11 S HN 0.646 nan 8.310 nan 0.000 0.491 12 N N 5.661 124.217 118.700 -0.240 0.000 2.142 12 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 12 N C 1.234 176.581 175.510 -0.271 0.000 1.023 12 N CA 1.779 54.666 53.050 -0.271 0.000 0.852 12 N CB -0.903 37.486 38.487 -0.164 0.000 0.998 12 N HN 0.765 nan 8.380 nan 0.000 0.424 13 Y N 0.034 120.265 120.300 -0.114 0.000 2.224 13 Y HA -0.145 4.405 4.550 -0.000 0.000 0.289 13 Y C 2.487 178.319 175.900 -0.113 0.000 1.146 13 Y CA 1.410 59.465 58.100 -0.074 0.000 1.182 13 Y CB -0.750 37.697 38.460 -0.022 0.000 0.983 13 Y HN 0.084 nan 8.280 nan 0.000 0.524 14 Y N 1.101 121.317 120.300 -0.140 0.000 2.128 14 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 14 Y C 1.223 176.950 175.900 -0.289 0.000 1.154 14 Y CA 1.003 58.976 58.100 -0.212 0.000 1.149 14 Y CB -0.427 37.841 38.460 -0.319 0.000 0.976 14 Y HN 0.002 nan 8.280 nan 0.000 0.505 18 K N 0.584 120.671 120.400 -0.521 0.000 2.044 18 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 18 K C 2.096 178.515 176.600 -0.301 0.000 1.049 18 K CA 2.348 58.315 56.287 -0.535 0.000 0.927 18 K CB -0.121 32.090 32.500 -0.481 0.000 0.713 18 K HN 0.312 nan 8.250 nan 0.000 0.443 19 L N 0.885 122.017 121.223 -0.152 0.000 2.046 19 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 19 L C 2.188 179.008 176.870 -0.083 0.000 1.077 19 L CA 2.067 56.897 54.840 -0.017 0.000 0.747 19 L CB -0.865 41.317 42.059 0.205 0.000 0.896 19 L HN 0.272 nan 8.230 nan 0.000 0.432 20 A N -0.444 122.312 122.820 -0.105 0.000 1.883 20 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 20 A C 2.269 179.755 177.584 -0.163 0.000 1.186 20 A CA 2.143 54.114 52.037 -0.111 0.000 0.624 20 A CB -0.963 17.975 19.000 -0.105 0.000 0.822 20 A HN 0.491 nan 8.150 nan 0.000 0.444 21 L N -0.768 120.290 121.223 -0.274 0.000 2.042 21 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 21 L C 2.625 179.405 176.870 -0.149 0.000 1.076 21 L CA 1.220 55.881 54.840 -0.299 0.000 0.749 21 L CB -0.591 41.009 42.059 -0.765 0.000 0.893 21 L HN 0.374 nan 8.230 nan 0.000 0.432 22 L N -0.537 120.580 121.223 -0.176 0.000 2.017 22 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 22 L C 2.642 179.225 176.870 -0.478 0.000 1.073 22 L CA 1.098 55.756 54.840 -0.304 0.000 0.745 22 L CB -0.414 41.379 42.059 -0.444 0.000 0.894 22 L HN 0.231 nan 8.230 nan 0.000 0.432 23 E N 0.822 120.839 120.200 -0.304 0.000 2.153 23 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 23 E C 1.742 178.317 176.600 -0.041 0.000 0.988 23 E CA 1.400 57.743 56.400 -0.094 0.000 0.811 23 E CB 0.054 29.746 29.700 -0.014 0.000 0.746 23 E HN 0.278 nan 8.360 nan 0.000 0.466 24 K N -1.033 119.328 120.400 -0.065 0.000 2.444 24 K HA 0.186 4.506 4.320 -0.000 0.000 0.193 24 K C 0.684 177.277 176.600 -0.013 0.000 1.024 24 K CA 0.429 56.694 56.287 -0.036 0.000 1.077 24 K CB 0.347 32.818 32.500 -0.049 0.000 0.833 24 K HN 0.236 nan 8.250 nan 0.000 0.517 25 G N 2.101 110.895 108.800 -0.010 0.000 2.305 25 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 25 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 25 G C -0.125 174.798 174.900 0.040 0.000 1.036 25 G CA 0.079 45.193 45.100 0.023 0.000 0.887 25 G HN 0.185 nan 8.290 nan 0.000 0.505 26 L N 0.056 121.315 121.223 0.060 0.000 2.343 26 L HA 0.507 4.847 4.340 -0.000 0.000 0.275 26 L C 0.907 177.890 176.870 0.188 0.000 1.056 26 L CA -0.759 54.136 54.840 0.091 0.000 0.804 26 L CB 1.461 43.553 42.059 0.056 0.000 1.203 26 L HN 0.113 nan 8.230 nan 0.000 0.440 27 T N 2.926 117.564 114.554 0.139 0.000 2.856 27 T HA 0.555 4.905 4.350 -0.000 0.000 0.292 27 T C -0.593 174.242 174.700 0.226 0.000 0.980 27 T CA -0.056 62.110 62.100 0.110 0.000 1.091 27 T CB 0.305 69.197 68.868 0.039 0.000 0.936 27 T HN 0.410 nan 8.240 nan 0.000 0.503 28 F N -0.157 119.783 119.950 -0.016 0.000 2.678 28 F HA 0.657 5.183 4.527 -0.000 0.000 0.308 28 F C -0.969 174.827 175.800 -0.008 0.000 1.118 28 F CA -1.262 56.732 58.000 -0.010 0.000 0.959 28 F CB 1.485 40.473 39.000 -0.020 0.000 1.305 28 F HN 0.440 nan 8.300 nan 0.000 0.443 29 E N 1.784 122.038 120.200 0.090 0.000 2.166 29 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 29 E C -1.231 175.443 176.600 0.124 0.000 0.941 29 E CA -0.617 55.782 56.400 -0.002 0.000 0.784 29 E CB 1.435 31.139 29.700 0.005 0.000 1.115 29 E HN 0.776 nan 8.360 nan 0.000 0.399 30 E N 2.324 122.564 120.200 0.067 0.000 2.259 30 E HA 0.293 4.643 4.350 -0.000 0.000 0.281 30 E C -1.001 175.605 176.600 0.010 0.000 1.027 30 E CA -0.605 55.887 56.400 0.153 0.000 0.838 30 E CB 1.918 31.742 29.700 0.207 0.000 1.066 30 E HN 0.181 nan 8.360 nan 0.000 0.401 31 V N 3.098 122.969 119.914 -0.071 0.000 2.483 31 V HA 0.146 4.266 4.120 -0.000 0.000 0.297 31 V C 0.015 176.006 176.094 -0.170 0.000 1.027 31 V CA -0.890 61.251 62.300 -0.266 0.000 0.855 31 V CB 1.849 33.180 31.823 -0.819 0.000 0.995 31 V HN 0.696 nan 8.190 nan 0.000 0.424 32 T N 6.274 120.757 114.554 -0.118 0.000 2.817 32 T HA 0.413 4.763 4.350 -0.000 0.000 0.295 32 T C -0.688 173.973 174.700 -0.065 0.000 0.958 32 T CA 0.669 62.681 62.100 -0.145 0.000 1.157 32 T CB -0.314 68.481 68.868 -0.122 0.000 0.898 32 T HN 0.534 nan 8.240 nan 0.000 0.536 33 F N 3.429 123.162 119.950 -0.363 0.000 2.639 33 F HA 0.354 4.881 4.527 -0.000 0.000 0.326 33 F C -1.246 174.414 175.800 -0.233 0.000 1.150 33 F CA -1.189 56.709 58.000 -0.169 0.000 1.057 33 F CB 0.935 39.986 39.000 0.085 0.000 1.300 33 F HN 0.506 nan 8.300 nan 0.000 0.486 34 Y N 4.434 124.397 120.300 -0.562 0.000 2.467 34 Y HA 0.446 4.996 4.550 -0.000 0.000 0.250 34 Y C 1.551 177.089 175.900 -0.604 0.000 1.155 34 Y CA 0.275 58.082 58.100 -0.487 0.000 1.249 34 Y CB 0.285 38.472 38.460 -0.456 0.000 1.146 34 Y HN 0.976 nan 8.280 nan 0.000 0.524 35 G N 0.655 108.681 108.800 -1.291 0.000 2.550 35 G HA2 0.046 4.005 3.960 -0.000 0.000 0.277 35 G HA3 0.046 4.005 3.960 -0.000 0.000 0.277 35 G C 0.564 175.273 174.900 -0.318 0.000 1.190 35 G CA 0.066 44.672 45.100 -0.823 0.000 0.971 35 G HN 1.280 nan 8.290 nan 0.000 0.559 36 G N -3.063 105.659 108.800 -0.129 0.000 2.660 36 G HA2 0.242 4.202 3.960 -0.000 0.000 0.247 36 G HA3 0.242 4.202 3.960 -0.000 0.000 0.247 36 G C 0.267 175.143 174.900 -0.040 0.000 1.328 36 G CA 0.885 45.942 45.100 -0.071 0.000 0.884 36 G HN 1.488 nan 8.290 nan 0.000 0.531 37 Q N -0.316 119.465 119.800 -0.032 0.000 2.280 37 Q HA 0.483 4.823 4.340 -0.000 0.000 0.201 37 Q C 1.435 177.430 176.000 -0.009 0.000 0.890 37 Q CA 0.765 56.558 55.803 -0.016 0.000 0.947 37 Q CB 0.427 29.155 28.738 -0.018 0.000 1.081 37 Q HN 1.306 nan 8.270 nan 0.000 0.502 38 A N 2.329 125.143 122.820 -0.009 0.000 2.511 38 A HA 0.199 4.519 4.320 -0.000 0.000 0.242 38 A C -1.327 176.270 177.584 0.021 0.000 1.069 38 A CA -0.850 51.189 52.037 0.004 0.000 0.763 38 A CB 0.152 19.155 19.000 0.006 0.000 1.001 38 A HN -0.008 nan 8.150 nan 0.000 0.498 39 P HA -0.207 nan 4.420 nan 0.000 0.217 39 P C 1.411 178.731 177.300 0.035 0.000 1.148 39 P CA 1.627 64.740 63.100 0.022 0.000 0.834 39 P CB 0.236 31.946 31.700 0.017 0.000 0.783 40 Q N -1.230 118.598 119.800 0.048 0.000 2.137 40 Q HA -0.023 4.317 4.340 -0.000 0.000 0.198 40 Q C 2.106 178.167 176.000 0.102 0.000 0.960 40 Q CA 1.381 57.225 55.803 0.068 0.000 0.847 40 Q CB -0.523 28.262 28.738 0.079 0.000 0.915 40 Q HN 0.111 nan 8.270 nan 0.000 0.448 41 A N 0.164 123.066 122.820 0.136 0.000 1.929 41 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 41 A C 1.892 179.574 177.584 0.165 0.000 1.176 41 A CA 0.799 52.988 52.037 0.253 0.000 0.628 41 A CB -0.498 18.580 19.000 0.129 0.000 0.816 41 A HN 0.396 nan 8.150 nan 0.000 0.444 42 L N -0.751 120.515 121.223 0.072 0.000 2.275 42 L HA -0.132 4.208 4.340 -0.000 0.000 0.215 42 L C 2.333 179.203 176.870 -0.001 0.000 1.119 42 L CA 1.030 55.889 54.840 0.033 0.000 0.790 42 L CB -0.402 41.669 42.059 0.019 0.000 0.919 42 L HN 0.477 nan 8.230 nan 0.000 0.443 43 E N -0.601 119.596 120.200 -0.006 0.000 2.208 43 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 43 E C 2.141 178.668 176.600 -0.122 0.000 0.988 43 E CA 0.784 57.167 56.400 -0.028 0.000 0.828 43 E CB 0.246 29.947 29.700 0.002 0.000 0.763 43 E HN 0.295 nan 8.360 nan 0.000 0.478 44 V N -0.393 119.365 119.914 -0.260 0.000 2.426 44 V HA -0.006 4.114 4.120 -0.000 0.000 0.242 44 V C 0.932 176.673 176.094 -0.589 0.000 1.036 44 V CA 0.668 62.503 62.300 -0.776 0.000 1.044 44 V CB 0.787 31.977 31.823 -1.055 0.000 0.688 44 V HN -0.041 nan 8.190 nan 0.000 0.462 45 S N -0.232 115.341 115.700 -0.212 0.000 2.756 45 S HA 0.443 4.913 4.470 -0.000 0.000 0.303 45 S C -2.119 172.471 174.600 -0.015 0.000 1.135 45 S CA -1.177 56.975 58.200 -0.079 0.000 1.066 45 S CB 1.903 65.157 63.200 0.091 0.000 1.008 45 S HN 0.105 nan 8.310 nan 0.000 0.482 46 P HA 0.051 nan 4.420 nan 0.000 0.223 46 P C 0.936 178.232 177.300 -0.008 0.000 1.151 46 P CA 0.521 63.612 63.100 -0.016 0.000 0.787 46 P CB 0.209 31.898 31.700 -0.019 0.000 0.788 47 R N -0.690 119.806 120.500 -0.007 0.000 2.397 47 R HA 0.341 4.681 4.340 -0.000 0.000 0.241 47 R C 1.138 177.439 176.300 0.002 0.000 0.914 47 R CA 0.665 56.761 56.100 -0.007 0.000 1.071 47 R CB -0.756 29.532 30.300 -0.019 0.000 1.116 47 R HN 0.134 nan 8.270 nan 0.000 0.524 48 G N 0.988 109.800 108.800 0.020 0.000 2.136 48 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.242 48 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.242 48 G C -0.445 174.474 174.900 0.031 0.000 0.989 48 G CA 0.259 45.377 45.100 0.029 0.000 0.682 48 G HN 0.172 nan 8.290 nan 0.000 0.522 49 K N -0.104 120.318 120.400 0.038 0.000 2.098 49 K HA 0.690 5.010 4.320 -0.000 0.000 0.257 49 K C 0.312 176.974 176.600 0.103 0.000 0.999 49 K CA -0.618 55.687 56.287 0.029 0.000 0.924 49 K CB 2.061 34.534 32.500 -0.044 0.000 1.028 49 K HN 0.114 nan 8.250 nan 0.000 0.466 50 V N 3.762 123.737 119.914 0.102 0.000 2.667 50 V HA 0.371 4.490 4.120 -0.000 0.000 0.308 50 V C -1.967 174.174 176.094 0.078 0.000 1.048 50 V CA -1.724 60.671 62.300 0.159 0.000 0.928 50 V CB 1.969 33.898 31.823 0.176 0.000 1.004 50 V HN 0.737 nan 8.190 nan 0.000 0.444 51 P HA 0.539 nan 4.420 nan 0.000 0.284 51 P C -1.503 175.883 177.300 0.143 0.000 1.287 51 P CA -0.473 62.758 63.100 0.218 0.000 0.824 51 P CB 1.944 33.775 31.700 0.218 0.000 1.180 52 V N 0.874 120.883 119.914 0.159 0.000 2.709 52 V HA 0.291 4.411 4.120 -0.000 0.000 0.308 52 V C -0.177 175.979 176.094 0.103 0.000 1.062 52 V CA -0.770 61.548 62.300 0.031 0.000 0.901 52 V CB 1.820 33.510 31.823 -0.222 0.000 1.003 52 V HN 0.405 nan 8.190 nan 0.000 0.425 53 L N 3.650 124.915 121.223 0.071 0.000 2.272 53 L HA 0.552 4.892 4.340 -0.000 0.000 0.289 53 L C 0.054 176.980 176.870 0.092 0.000 1.032 53 L CA 0.274 55.167 54.840 0.089 0.000 0.810 53 L CB 1.267 43.335 42.059 0.016 0.000 1.205 53 L HN 0.800 nan 8.230 nan 0.000 0.422 54 E N 3.117 123.397 120.200 0.134 0.000 2.167 54 E HA 0.392 4.742 4.350 -0.000 0.000 0.284 54 E C -0.670 175.887 176.600 -0.071 0.000 1.016 54 E CA -0.339 56.022 56.400 -0.065 0.000 0.817 54 E CB 0.805 30.482 29.700 -0.039 0.000 1.080 54 E HN 0.774 nan 8.360 nan 0.000 0.397 55 T N 0.157 114.619 114.554 -0.155 0.000 2.905 55 T HA 0.182 4.532 4.350 -0.000 0.000 0.283 55 T C 1.114 175.714 174.700 -0.168 0.000 1.031 55 T CA -0.450 61.600 62.100 -0.084 0.000 1.002 55 T CB 1.237 70.096 68.868 -0.016 0.000 1.200 55 T HN 0.593 nan 8.240 nan 0.000 0.560 56 E N -0.276 119.803 120.200 -0.201 0.000 2.333 56 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 56 E C 1.059 177.423 176.600 -0.394 0.000 1.007 56 E CA 1.024 57.233 56.400 -0.318 0.000 0.845 56 E CB -0.385 29.090 29.700 -0.374 0.000 0.766 56 E HN 0.721 nan 8.360 nan 0.000 0.507 57 H N 0.406 119.419 119.070 -0.095 0.000 2.575 57 H HA 0.330 4.886 4.556 -0.000 0.000 0.267 57 H C 1.115 176.349 175.328 -0.158 0.000 0.966 57 H CA 0.799 56.788 56.048 -0.100 0.000 1.165 57 H CB 1.191 30.915 29.762 -0.063 0.000 1.433 57 H HN 0.362 nan 8.280 nan 0.000 0.544 58 G N 0.346 109.045 108.800 -0.167 0.000 2.316 58 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.349 58 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.349 58 G C -1.454 173.229 174.900 -0.362 0.000 1.274 58 G CA -1.009 43.907 45.100 -0.306 0.000 1.018 58 G HN 0.028 nan 8.290 nan 0.000 0.486 59 F N 0.209 120.061 119.950 -0.162 0.000 2.384 59 F HA 0.738 5.265 4.527 -0.000 0.000 0.338 59 F C 0.944 176.629 175.800 -0.193 0.000 1.103 59 F CA -0.468 57.404 58.000 -0.214 0.000 1.157 59 F CB 1.429 40.271 39.000 -0.264 0.000 1.167 59 F HN 0.333 nan 8.300 nan 0.000 0.529 60 L N 2.930 124.155 121.223 0.002 0.000 2.356 60 L HA 0.481 4.821 4.340 -0.000 0.000 0.277 60 L C -0.180 176.665 176.870 -0.042 0.000 0.996 60 L CA -0.518 54.278 54.840 -0.073 0.000 0.822 60 L CB 1.922 43.864 42.059 -0.196 0.000 1.256 60 L HN 0.777 nan 8.230 nan 0.000 0.413 61 S N 2.064 117.739 115.700 -0.043 0.000 2.767 61 S HA 0.710 5.179 4.470 -0.000 0.000 0.300 61 S C -0.970 173.606 174.600 -0.040 0.000 1.123 61 S CA -0.564 57.614 58.200 -0.037 0.000 0.992 61 S CB 1.971 65.147 63.200 -0.041 0.000 1.138 61 S HN 0.592 nan 8.310 nan 0.000 0.550 62 E N -0.386 119.785 120.200 -0.048 0.000 7.486 62 E HA -0.100 4.250 4.350 -0.000 0.000 0.266 62 E C 0.385 176.970 176.600 -0.026 0.000 0.825 62 E CA 0.560 56.923 56.400 -0.062 0.000 1.529 62 E CB -1.808 27.860 29.700 -0.054 0.000 0.910 62 E HN 0.801 nan 8.360 nan 0.000 0.263 63 T N 0.964 115.511 114.554 -0.011 0.000 2.665 63 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 63 T C 1.909 176.641 174.700 0.053 0.000 1.035 63 T CA 2.369 64.505 62.100 0.062 0.000 1.151 63 T CB -0.110 68.887 68.868 0.215 0.000 0.862 63 T HN 0.621 nan 8.240 nan 0.000 0.438 64 S N 1.164 116.895 115.700 0.052 0.000 2.370 64 S HA -0.107 4.363 4.470 -0.000 0.000 0.226 64 S C 2.174 176.788 174.600 0.024 0.000 1.033 64 S CA 1.237 59.459 58.200 0.037 0.000 1.011 64 S CB -0.969 62.246 63.200 0.025 0.000 0.852 64 S HN 0.323 nan 8.310 nan 0.000 0.457 65 V N 2.267 122.190 119.914 0.015 0.000 2.307 65 V HA -0.108 4.012 4.120 -0.000 0.000 0.245 65 V C 2.474 178.595 176.094 0.046 0.000 1.045 65 V CA 1.802 64.114 62.300 0.019 0.000 1.024 65 V CB -0.803 31.017 31.823 -0.004 0.000 0.651 65 V HN 0.472 nan 8.190 nan 0.000 0.449 66 I N -0.325 120.263 120.570 0.030 0.000 2.163 66 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 66 I C 2.363 178.529 176.117 0.083 0.000 1.085 66 I CA 1.695 63.026 61.300 0.051 0.000 1.347 66 I CB -0.408 37.600 38.000 0.013 0.000 1.044 66 I HN 0.245 nan 8.210 nan 0.000 0.408 67 L N 0.136 121.383 121.223 0.040 0.000 2.042 67 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 67 L C 2.177 179.062 176.870 0.025 0.000 1.076 67 L CA 1.316 56.168 54.840 0.020 0.000 0.749 67 L CB -0.730 41.334 42.059 0.009 0.000 0.893 67 L HN 0.278 nan 8.230 nan 0.000 0.432 68 D N -1.029 119.394 120.400 0.039 0.000 2.117 68 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 68 D C 1.903 178.229 176.300 0.044 0.000 0.982 68 D CA 1.138 55.155 54.000 0.027 0.000 0.828 68 D CB -0.182 40.634 40.800 0.028 0.000 0.967 68 D HN 0.299 nan 8.370 nan 0.000 0.464 69 Y N 1.434 121.718 120.300 -0.027 0.000 2.145 69 Y HA -0.182 4.368 4.550 -0.000 0.000 0.286 69 Y C 2.201 178.085 175.900 -0.026 0.000 1.145 69 Y CA 1.351 59.437 58.100 -0.024 0.000 1.148 69 Y CB -0.384 38.065 38.460 -0.019 0.000 0.981 69 Y HN -0.099 nan 8.280 nan 0.000 0.507 70 I N 0.109 120.695 120.570 0.027 0.000 2.163 70 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 70 I C 2.357 178.397 176.117 -0.128 0.000 1.085 70 I CA 1.559 62.816 61.300 -0.073 0.000 1.347 70 I CB -0.443 37.549 38.000 -0.014 0.000 1.044 70 I HN 0.243 nan 8.210 nan 0.000 0.408 71 E N 0.372 120.519 120.200 -0.088 0.000 2.085 71 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 71 E C 2.037 178.568 176.600 -0.115 0.000 0.994 71 E CA 1.354 57.701 56.400 -0.087 0.000 0.801 71 E CB -0.305 29.358 29.700 -0.061 0.000 0.743 71 E HN 0.581 nan 8.360 nan 0.000 0.453 72 Q N -0.060 119.649 119.800 -0.151 0.000 2.172 72 Q HA -0.079 4.261 4.340 -0.000 0.000 0.200 72 Q C 1.590 177.467 176.000 -0.204 0.000 0.964 72 Q CA 1.812 57.520 55.803 -0.158 0.000 0.855 72 Q CB 0.196 28.846 28.738 -0.147 0.000 0.918 72 Q HN 0.329 nan 8.270 nan 0.000 0.444 73 T N -2.640 111.723 114.554 -0.317 0.000 3.010 73 T HA 0.229 4.579 4.350 -0.000 0.000 0.257 73 T C 0.440 175.022 174.700 -0.196 0.000 1.020 73 T CA -0.474 61.439 62.100 -0.312 0.000 0.938 73 T CB 0.537 69.059 68.868 -0.577 0.000 1.049 73 T HN -0.013 nan 8.240 nan 0.000 0.522 74 Q N 0.715 120.419 119.800 -0.161 0.000 2.351 74 Q HA 0.694 5.034 4.340 -0.000 0.000 0.273 74 Q C 0.341 176.300 176.000 -0.069 0.000 1.077 74 Q CA -0.649 55.097 55.803 -0.095 0.000 0.843 74 Q CB 1.792 30.483 28.738 -0.079 0.000 1.367 74 Q HN 0.363 nan 8.270 nan 0.000 0.449 75 G N -0.832 107.941 108.800 -0.045 0.000 2.510 75 G HA2 0.597 4.557 3.960 -0.000 0.000 0.280 75 G HA3 0.597 4.557 3.960 -0.000 0.000 0.280 75 G C 0.063 174.944 174.900 -0.031 0.000 1.386 75 G CA 0.142 45.221 45.100 -0.035 0.000 1.047 75 G HN 0.820 nan 8.290 nan 0.000 0.527 76 G N -1.364 107.422 108.800 -0.023 0.000 2.728 76 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.294 76 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.294 76 G C 0.068 174.953 174.900 -0.025 0.000 1.342 76 G CA 0.072 45.160 45.100 -0.019 0.000 0.866 76 G HN 0.767 nan 8.290 nan 0.000 0.534 77 K N 0.369 120.756 120.400 -0.022 0.000 2.530 77 K HA 0.412 4.732 4.320 -0.000 0.000 0.280 77 K C 0.992 177.567 176.600 -0.042 0.000 1.004 77 K CA 0.436 56.706 56.287 -0.028 0.000 1.071 77 K CB 0.008 32.494 32.500 -0.023 0.000 0.876 77 K HN 1.511 nan 8.250 nan 0.000 0.487 78 A N 5.066 127.859 122.820 -0.046 0.000 2.440 78 A HA 0.188 4.508 4.320 -0.000 0.000 0.251 78 A C 0.491 178.035 177.584 -0.066 0.000 1.089 78 A CA -0.229 51.777 52.037 -0.053 0.000 0.779 78 A CB 0.087 19.059 19.000 -0.048 0.000 1.022 78 A HN 0.865 nan 8.150 nan 0.000 0.492 79 L N 2.622 123.805 121.223 -0.068 0.000 2.965 79 L HA 0.336 4.676 4.340 -0.000 0.000 0.254 79 L C -0.648 176.176 176.870 -0.076 0.000 1.220 79 L CA 0.261 55.054 54.840 -0.079 0.000 1.023 79 L CB -0.595 41.422 42.059 -0.069 0.000 1.355 79 L HN 0.535 nan 8.230 nan 0.000 0.545 80 L N 0.311 121.494 121.223 -0.068 0.000 2.434 80 L HA 0.550 4.890 4.340 -0.000 0.000 0.260 80 L C -2.207 174.631 176.870 -0.054 0.000 0.983 80 L CA -1.678 53.125 54.840 -0.061 0.000 0.820 80 L CB 2.783 44.811 42.059 -0.052 0.000 1.361 80 L HN -0.130 nan 8.230 nan 0.000 0.410 81 P HA 0.116 nan 4.420 nan 0.000 0.273 81 P C 0.025 177.312 177.300 -0.021 0.000 1.250 81 P CA -0.356 62.726 63.100 -0.031 0.000 0.793 81 P CB 1.037 32.726 31.700 -0.019 0.000 1.011 82 A N 0.233 123.046 122.820 -0.011 0.000 2.016 82 A HA -0.013 4.306 4.320 -0.000 0.000 0.217 82 A C 0.884 178.470 177.584 0.004 0.000 1.162 82 A CA 0.726 52.759 52.037 -0.007 0.000 0.662 82 A CB -0.775 18.222 19.000 -0.006 0.000 0.812 82 A HN 0.728 nan 8.150 nan 0.000 0.450 83 D N -0.538 119.872 120.400 0.018 0.000 2.255 83 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 83 D C -2.228 174.101 176.300 0.048 0.000 1.078 83 D CA -1.593 52.431 54.000 0.040 0.000 0.896 83 D CB 1.269 42.105 40.800 0.061 0.000 1.194 83 D HN 0.030 nan 8.370 nan 0.000 0.429 84 P HA -0.132 nan 4.420 nan 0.000 0.217 84 P C 1.528 178.868 177.300 0.066 0.000 1.151 84 P CA 0.625 63.753 63.100 0.047 0.000 0.828 84 P CB -0.046 31.684 31.700 0.050 0.000 0.788 85 F N 1.607 121.552 119.950 -0.008 0.000 2.134 85 F HA -0.031 4.496 4.527 -0.000 0.000 0.299 85 F C 2.371 178.167 175.800 -0.008 0.000 1.097 85 F CA 2.019 60.015 58.000 -0.006 0.000 1.264 85 F CB -0.941 38.056 39.000 -0.004 0.000 1.001 85 F HN -0.107 nan 8.300 nan 0.000 0.479 86 G N -0.505 108.360 108.800 0.107 0.000 2.422 86 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 86 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 86 G C 1.452 176.299 174.900 -0.087 0.000 1.146 86 G CA 0.847 45.953 45.100 0.010 0.000 0.769 86 G HN 0.450 nan 8.290 nan 0.000 0.547 87 Q N 0.208 119.966 119.800 -0.071 0.000 2.050 87 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 87 Q C 3.022 178.946 176.000 -0.127 0.000 0.980 87 Q CA 1.295 57.049 55.803 -0.081 0.000 0.840 87 Q CB -0.287 28.420 28.738 -0.051 0.000 0.898 87 Q HN 0.475 nan 8.270 nan 0.000 0.424 88 A N 1.317 124.027 122.820 -0.185 0.000 1.933 88 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 88 A C 1.959 179.375 177.584 -0.280 0.000 1.175 88 A CA 1.202 53.103 52.037 -0.227 0.000 0.628 88 A CB -0.200 18.637 19.000 -0.273 0.000 0.814 88 A HN 0.065 nan 8.150 nan 0.000 0.444 89 K N -0.176 119.992 120.400 -0.387 0.000 2.097 89 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 89 K C 1.972 178.477 176.600 -0.159 0.000 1.049 89 K CA 1.225 57.333 56.287 -0.298 0.000 0.933 89 K CB -0.894 31.430 32.500 -0.294 0.000 0.717 89 K HN 0.357 nan 8.250 nan 0.000 0.442 90 V N 1.401 121.236 119.914 -0.133 0.000 2.332 90 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 90 V C 2.427 178.474 176.094 -0.078 0.000 1.055 90 V CA 1.734 63.977 62.300 -0.095 0.000 1.038 90 V CB -0.420 31.354 31.823 -0.082 0.000 0.651 90 V HN 0.301 nan 8.190 nan 0.000 0.450 91 R N -0.454 119.996 120.500 -0.084 0.000 2.090 91 R HA -0.141 4.199 4.340 -0.000 0.000 0.228 91 R C 2.391 178.659 176.300 -0.054 0.000 1.110 91 R CA 1.370 57.433 56.100 -0.061 0.000 0.973 91 R CB -0.258 30.005 30.300 -0.061 0.000 0.869 91 R HN 0.624 nan 8.270 nan 0.000 0.440 92 E N 1.049 121.207 120.200 -0.070 0.000 2.051 92 E HA -0.203 4.146 4.350 -0.000 0.000 0.192 92 E C 1.894 178.485 176.600 -0.015 0.000 0.991 92 E CA 1.095 57.470 56.400 -0.042 0.000 0.799 92 E CB 0.017 29.680 29.700 -0.062 0.000 0.748 92 E HN 0.258 nan 8.360 nan 0.000 0.449 93 L N 0.771 121.977 121.223 -0.029 0.000 2.046 93 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 93 L C 2.742 179.610 176.870 -0.004 0.000 1.077 93 L CA 0.830 55.663 54.840 -0.012 0.000 0.747 93 L CB -0.339 41.690 42.059 -0.049 0.000 0.896 93 L HN 0.285 nan 8.230 nan 0.000 0.432 94 L N -0.025 121.188 121.223 -0.017 0.000 2.046 94 L HA -0.263 4.077 4.340 -0.000 0.000 0.208 94 L C 2.699 179.558 176.870 -0.019 0.000 1.077 94 L CA 1.611 56.448 54.840 -0.005 0.000 0.747 94 L CB -0.219 41.837 42.059 -0.005 0.000 0.896 94 L HN 0.190 nan 8.230 nan 0.000 0.432 95 K N -0.270 120.109 120.400 -0.034 0.000 2.097 95 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 95 K C 1.888 178.396 176.600 -0.153 0.000 1.050 95 K CA 1.675 57.917 56.287 -0.075 0.000 0.938 95 K CB -0.026 32.439 32.500 -0.057 0.000 0.718 95 K HN 0.442 nan 8.250 nan 0.000 0.442 96 E N 0.437 120.602 120.200 -0.059 0.000 2.077 96 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 96 E C 1.995 178.560 176.600 -0.059 0.000 0.989 96 E CA 1.403 57.802 56.400 -0.001 0.000 0.800 96 E CB -0.074 29.742 29.700 0.194 0.000 0.746 96 E HN 0.333 nan 8.360 nan 0.000 0.452 97 I N 1.087 121.640 120.570 -0.029 0.000 2.226 97 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 97 I C 2.656 178.713 176.117 -0.099 0.000 1.100 97 I CA 1.166 62.437 61.300 -0.048 0.000 1.374 97 I CB -0.215 37.790 38.000 0.009 0.000 1.057 97 I HN 0.148 nan 8.210 nan 0.000 0.413 98 E N 1.445 121.590 120.200 -0.092 0.000 2.031 98 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 98 E C 2.336 178.854 176.600 -0.137 0.000 0.994 98 E CA 1.385 57.753 56.400 -0.053 0.000 0.800 98 E CB -0.036 29.670 29.700 0.010 0.000 0.752 98 E HN 0.440 nan 8.360 nan 0.000 0.447 99 L N -0.478 120.533 121.223 -0.355 0.000 2.109 99 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 99 L C 1.708 178.324 176.870 -0.425 0.000 1.086 99 L CA 0.755 55.286 54.840 -0.516 0.000 0.760 99 L CB -0.152 41.334 42.059 -0.954 0.000 0.910 99 L HN 0.256 nan 8.230 nan 0.000 0.437 100 Y N -1.746 118.535 120.300 -0.033 0.000 2.467 100 Y HA 0.262 4.812 4.550 -0.000 0.000 0.250 100 Y C 1.696 177.524 175.900 -0.120 0.000 1.155 100 Y CA -0.316 57.750 58.100 -0.057 0.000 1.249 100 Y CB 0.095 38.528 38.460 -0.046 0.000 1.146 100 Y HN 0.024 nan 8.280 nan 0.000 0.524 101 I N -1.787 118.736 120.570 -0.078 0.000 3.746 101 I HA 0.013 4.183 4.170 -0.000 0.000 0.262 101 I C 2.249 178.310 176.117 -0.093 0.000 1.153 101 I CA 0.194 61.382 61.300 -0.186 0.000 1.395 101 I CB 0.313 38.071 38.000 -0.403 0.000 1.589 101 I HN -0.138 nan 8.210 nan 0.000 0.441 102 E N 1.875 122.036 120.200 -0.065 0.000 2.031 102 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 102 E C 2.294 178.899 176.600 0.009 0.000 0.994 102 E CA 1.562 57.964 56.400 0.004 0.000 0.800 102 E CB -0.070 29.628 29.700 -0.002 0.000 0.752 102 E HN 0.354 nan 8.360 nan 0.000 0.447 103 L N 0.984 122.212 121.223 0.007 0.000 2.046 103 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 103 L C -0.416 176.426 176.870 -0.047 0.000 1.077 103 L CA 1.429 56.265 54.840 -0.007 0.000 0.747 103 L CB -1.678 40.381 42.059 -0.001 0.000 0.896 103 L HN 0.180 nan 8.230 nan 0.000 0.432 104 P HA -0.152 nan 4.420 nan 0.000 0.216 104 P C 1.478 178.750 177.300 -0.046 0.000 1.153 104 P CA 1.855 64.946 63.100 -0.015 0.000 0.848 104 P CB -0.003 31.712 31.700 0.024 0.000 0.787 105 A N 0.715 123.510 122.820 -0.042 0.000 1.908 105 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 105 A C 2.517 179.866 177.584 -0.392 0.000 1.181 105 A CA 1.998 54.026 52.037 -0.014 0.000 0.627 105 A CB -1.431 17.666 19.000 0.162 0.000 0.818 105 A HN 0.081 nan 8.150 nan 0.000 0.445 106 R N -0.063 120.028 120.500 -0.681 0.000 2.127 106 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 106 R C 2.112 178.084 176.300 -0.546 0.000 1.134 106 R CA 2.084 57.445 56.100 -1.232 0.000 0.975 106 R CB -0.638 29.342 30.300 -0.533 0.000 0.865 106 R HN 0.659 nan 8.270 nan 0.000 0.447 107 T N -2.974 111.433 114.554 -0.244 0.000 3.025 107 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 107 T C 1.642 176.320 174.700 -0.037 0.000 1.126 107 T CA 1.063 63.110 62.100 -0.089 0.000 1.105 107 T CB -0.320 68.525 68.868 -0.037 0.000 0.884 107 T HN 0.327 nan 8.240 nan 0.000 0.522 108 C N 0.153 119.420 119.300 -0.054 0.000 3.038 108 C HA 0.417 4.877 4.460 -0.000 0.000 0.279 108 C C 1.685 176.748 174.990 0.120 0.000 1.276 108 C CA -1.110 57.928 59.018 0.034 0.000 1.697 108 C CB -1.474 26.288 27.740 0.038 0.000 2.032 108 C HN 0.466 nan 8.230 nan 0.000 0.636 109 Y N 1.948 122.300 120.300 0.086 0.000 2.224 109 Y HA -0.133 4.417 4.550 -0.000 0.000 0.289 109 Y C 2.629 178.696 175.900 0.279 0.000 1.146 109 Y CA 0.989 59.170 58.100 0.134 0.000 1.182 109 Y CB -1.405 37.350 38.460 0.491 0.000 0.983 109 Y HN 0.341 nan 8.280 nan 0.000 0.524 110 A N 0.058 123.169 122.820 0.485 0.000 1.927 110 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 110 A C 2.310 180.071 177.584 0.295 0.000 1.185 110 A CA 2.298 54.601 52.037 0.443 0.000 0.639 110 A CB -0.737 18.392 19.000 0.215 0.000 0.820 110 A HN 0.547 nan 8.150 nan 0.000 0.451 111 E N -0.304 119.980 120.200 0.141 0.000 2.086 111 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 111 E C 2.203 178.778 176.600 -0.042 0.000 0.975 111 E CA 1.167 57.599 56.400 0.053 0.000 0.813 111 E CB -0.096 29.620 29.700 0.028 0.000 0.768 111 E HN 0.715 nan 8.360 nan 0.000 0.457 112 S N -0.511 115.072 115.700 -0.194 0.000 2.383 112 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 112 S C 1.480 175.800 174.600 -0.465 0.000 1.026 112 S CA 0.892 58.819 58.200 -0.455 0.000 0.981 112 S CB -0.277 62.414 63.200 -0.848 0.000 0.818 112 S HN 0.290 nan 8.310 nan 0.000 0.472 113 F N -0.463 119.405 119.950 -0.136 0.000 2.680 113 F HA 0.489 5.016 4.527 -0.000 0.000 0.290 113 F C 0.778 176.264 175.800 -0.523 0.000 1.114 113 F CA -1.097 56.633 58.000 -0.449 0.000 1.333 113 F CB -0.168 38.345 39.000 -0.812 0.000 1.091 113 F HN 0.140 nan 8.300 nan 0.000 0.606 114 F N 0.451 120.523 119.950 0.203 0.000 2.708 114 F HA 0.563 5.089 4.527 -0.000 0.000 0.300 114 F C 1.362 177.200 175.800 0.062 0.000 1.118 114 F CA -0.512 57.561 58.000 0.122 0.000 1.307 114 F CB -0.407 38.662 39.000 0.114 0.000 0.986 114 F HN 0.051 nan 8.300 nan 0.000 0.522 118 V N 1.439 121.374 119.914 0.035 0.000 2.667 118 V HA 0.743 4.863 4.120 -0.000 0.000 0.308 118 V C 0.222 176.331 176.094 0.024 0.000 1.048 118 V CA -0.808 61.511 62.300 0.033 0.000 0.928 118 V CB 1.611 33.458 31.823 0.039 0.000 1.004 118 V HN 0.876 nan 8.190 nan 0.000 0.444 119 E N 3.749 123.962 120.200 0.021 0.000 2.568 119 E HA 0.031 4.381 4.350 -0.000 0.000 0.262 119 E C -1.728 174.883 176.600 0.019 0.000 0.961 119 E CA -0.922 55.489 56.400 0.018 0.000 0.945 119 E CB 0.993 30.703 29.700 0.016 0.000 0.924 119 E HN 0.554 nan 8.360 nan 0.000 0.467 120 P HA -0.194 nan 4.420 nan 0.000 0.216 120 P C 1.529 178.841 177.300 0.020 0.000 1.153 120 P CA 0.811 63.922 63.100 0.017 0.000 0.858 120 P CB 0.136 31.844 31.700 0.014 0.000 0.789 121 L N -0.939 120.295 121.223 0.018 0.000 2.083 121 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 121 L C 2.188 179.072 176.870 0.023 0.000 1.083 121 L CA 1.732 56.584 54.840 0.019 0.000 0.752 121 L CB -1.064 41.005 42.059 0.016 0.000 0.899 121 L HN -0.097 nan 8.230 nan 0.000 0.433 122 I N -1.010 119.573 120.570 0.023 0.000 2.252 122 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 122 I C 2.360 178.496 176.117 0.032 0.000 1.102 122 I CA 1.146 62.461 61.300 0.025 0.000 1.385 122 I CB -0.385 37.628 38.000 0.021 0.000 1.064 122 I HN 0.213 nan 8.210 nan 0.000 0.414 123 K N 0.752 121.172 120.400 0.033 0.000 2.097 123 K HA -0.188 4.132 4.320 -0.000 0.000 0.206 123 K C 1.991 178.621 176.600 0.050 0.000 1.049 123 K CA 1.436 57.748 56.287 0.042 0.000 0.933 123 K CB -0.136 32.385 32.500 0.035 0.000 0.717 123 K HN 0.360 nan 8.250 nan 0.000 0.442 124 E N 0.817 121.042 120.200 0.041 0.000 2.077 124 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 124 E C 1.941 178.572 176.600 0.051 0.000 0.989 124 E CA 1.137 57.562 56.400 0.043 0.000 0.800 124 E CB 0.063 29.782 29.700 0.032 0.000 0.746 124 E HN 0.038 nan 8.360 nan 0.000 0.452 125 K N 1.112 121.539 120.400 0.045 0.000 2.057 125 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 125 K C 1.833 178.469 176.600 0.060 0.000 1.050 125 K CA 1.384 57.698 56.287 0.046 0.000 0.935 125 K CB -0.385 32.137 32.500 0.036 0.000 0.715 125 K HN 0.098 nan 8.250 nan 0.000 0.439 126 A N 1.092 123.951 122.820 0.064 0.000 1.902 126 A HA -0.190 4.129 4.320 -0.000 0.000 0.217 126 A C 2.265 179.925 177.584 0.127 0.000 1.181 126 A CA 1.837 53.922 52.037 0.080 0.000 0.623 126 A CB -0.660 18.384 19.000 0.074 0.000 0.818 126 A HN 0.425 nan 8.150 nan 0.000 0.443 127 R N -0.326 120.257 120.500 0.139 0.000 2.083 127 R HA -0.125 4.214 4.340 -0.000 0.000 0.237 127 R C 2.267 178.674 176.300 0.179 0.000 1.137 127 R CA 1.617 57.835 56.100 0.197 0.000 0.951 127 R CB -0.431 29.954 30.300 0.142 0.000 0.851 127 R HN 0.427 nan 8.270 nan 0.000 0.434 128 A N 1.046 123.936 122.820 0.116 0.000 1.898 128 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 128 A C 1.676 179.314 177.584 0.089 0.000 1.181 128 A CA 1.678 53.772 52.037 0.095 0.000 0.620 128 A CB -0.433 18.604 19.000 0.062 0.000 0.819 128 A HN 0.390 nan 8.150 nan 0.000 0.442 129 D N 0.100 120.549 120.400 0.082 0.000 2.117 129 D HA -0.115 4.525 4.640 -0.000 0.000 0.197 129 D C 1.910 178.253 176.300 0.072 0.000 0.987 129 D CA 1.070 55.113 54.000 0.072 0.000 0.829 129 D CB -0.301 40.543 40.800 0.073 0.000 0.961 129 D HN 0.440 nan 8.370 nan 0.000 0.460 130 L N 0.137 121.407 121.223 0.078 0.000 2.072 130 L HA -0.084 4.256 4.340 -0.000 0.000 0.205 130 L C 2.555 179.486 176.870 0.101 0.000 1.079 130 L CA 0.430 55.273 54.840 0.006 0.000 0.752 130 L CB -0.236 41.752 42.059 -0.119 0.000 0.906 130 L HN 0.028 nan 8.230 nan 0.000 0.436 131 L N -0.430 120.919 121.223 0.209 0.000 2.012 131 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 131 L C 2.827 179.795 176.870 0.163 0.000 1.073 131 L CA 1.399 56.391 54.840 0.253 0.000 0.748 131 L CB -0.662 41.528 42.059 0.219 0.000 0.891 131 L HN 0.281 nan 8.230 nan 0.000 0.431 132 A N -0.110 122.767 122.820 0.096 0.000 1.930 132 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 132 A C 2.372 179.974 177.584 0.029 0.000 1.175 132 A CA 1.560 53.620 52.037 0.038 0.000 0.627 132 A CB -1.119 17.874 19.000 -0.011 0.000 0.815 132 A HN 0.452 nan 8.150 nan 0.000 0.443 133 G N -1.290 107.533 108.800 0.039 0.000 2.402 133 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.216 133 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.216 133 G C 1.350 176.233 174.900 -0.027 0.000 1.162 133 G CA 1.012 46.124 45.100 0.020 0.000 0.777 133 G HN 0.405 nan 8.290 nan 0.000 0.539 134 F N 1.756 121.723 119.950 0.027 0.000 2.186 134 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 134 F C 3.016 178.834 175.800 0.030 0.000 1.090 134 F CA 0.940 59.000 58.000 0.100 0.000 1.307 134 F CB -0.265 38.777 39.000 0.071 0.000 1.019 134 F HN 0.235 nan 8.300 nan 0.000 0.489 135 A N -0.648 122.265 122.820 0.155 0.000 1.933 135 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 135 A C 2.240 179.847 177.584 0.038 0.000 1.175 135 A CA 2.278 54.336 52.037 0.035 0.000 0.628 135 A CB -1.272 17.744 19.000 0.027 0.000 0.814 135 A HN 0.341 nan 8.150 nan 0.000 0.444 136 T N 0.024 114.613 114.554 0.059 0.000 2.708 136 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 136 T C 1.828 176.611 174.700 0.138 0.000 1.037 136 T CA 1.489 63.630 62.100 0.068 0.000 1.146 136 T CB -0.355 68.543 68.868 0.050 0.000 0.865 136 T HN 0.307 nan 8.240 nan 0.000 0.435 137 L N 1.535 122.881 121.223 0.205 0.000 2.083 137 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 137 L C 2.290 179.462 176.870 0.504 0.000 1.083 137 L CA 1.845 56.901 54.840 0.360 0.000 0.752 137 L CB -0.599 41.743 42.059 0.472 0.000 0.899 137 L HN 0.103 nan 8.230 nan 0.000 0.433 138 K N -0.267 120.306 120.400 0.287 0.000 2.057 138 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 138 K C 2.316 179.005 176.600 0.147 0.000 1.049 138 K CA 1.681 58.006 56.287 0.063 0.000 0.931 138 K CB -0.118 32.085 32.500 -0.494 0.000 0.714 138 K HN 0.524 nan 8.250 nan 0.000 0.440 139 R N -0.445 120.113 120.500 0.098 0.000 2.119 139 R HA -0.029 4.311 4.340 -0.000 0.000 0.222 139 R C 1.717 178.085 176.300 0.113 0.000 1.088 139 R CA 1.678 57.827 56.100 0.082 0.000 0.984 139 R CB -0.289 30.036 30.300 0.043 0.000 0.884 139 R HN 0.076 nan 8.270 nan 0.000 0.447 140 N N 0.406 119.186 118.700 0.135 0.000 2.415 140 N HA 0.067 4.807 4.740 -0.000 0.000 0.174 140 N C 0.195 175.764 175.510 0.099 0.000 1.048 140 N CA 0.672 53.786 53.050 0.106 0.000 0.895 140 N CB 0.417 38.957 38.487 0.087 0.000 1.036 140 N HN 0.343 nan 8.380 nan 0.000 0.449 141 G N -0.106 108.792 108.800 0.162 0.000 2.483 141 G HA2 0.173 4.133 3.960 -0.000 0.000 0.248 141 G HA3 0.173 4.133 3.960 -0.000 0.000 0.248 141 G C 0.584 175.525 174.900 0.068 0.000 1.248 141 G CA -0.317 44.781 45.100 -0.005 0.000 0.838 141 G HN 0.179 nan 8.290 nan 0.000 0.566 142 R N 0.511 120.948 120.500 -0.104 0.000 2.075 142 R HA 0.183 4.523 4.340 -0.000 0.000 0.220 142 R C 0.495 176.871 176.300 0.127 0.000 1.118 142 R CA -0.091 56.022 56.100 0.022 0.000 0.986 142 R CB -0.554 29.734 30.300 -0.020 0.000 0.884 142 R HN 0.506 nan 8.270 nan 0.000 0.439 143 F N -0.494 119.441 119.950 -0.024 0.000 2.905 143 F HA -0.237 4.290 4.527 -0.000 0.000 0.291 143 F C 0.069 175.825 175.800 -0.074 0.000 1.002 143 F CA 0.492 58.441 58.000 -0.084 0.000 0.978 143 F CB -1.526 37.436 39.000 -0.064 0.000 1.036 143 F HN 0.160 nan 8.300 nan 0.000 0.820 144 A N 0.508 123.343 122.820 0.024 0.000 2.855 144 A HA 0.510 4.830 4.320 -0.000 0.000 0.301 144 A C -1.119 176.463 177.584 -0.004 0.000 1.076 144 A CA -0.225 51.828 52.037 0.027 0.000 1.004 144 A CB -0.134 18.892 19.000 0.043 0.000 1.152 144 A HN 0.203 nan 8.150 nan 0.000 0.531 145 P HA 0.074 nan 4.420 nan 0.000 0.252 145 P C -0.114 177.000 177.300 -0.311 0.000 1.218 145 P CA 0.287 63.254 63.100 -0.222 0.000 0.807 145 P CB 0.088 31.559 31.700 -0.382 0.000 1.072 146 Y N -0.379 119.857 120.300 -0.108 0.000 2.330 146 Y HA 0.004 4.553 4.550 -0.000 0.000 0.341 146 Y C 2.342 177.991 175.900 -0.419 0.000 1.278 146 Y CA -0.351 57.615 58.100 -0.223 0.000 1.453 146 Y CB -0.036 38.328 38.460 -0.161 0.000 1.342 146 Y HN -0.393 nan 8.280 nan 0.000 0.590 147 V N 0.785 120.440 119.914 -0.432 0.000 2.324 147 V HA -0.346 3.774 4.120 -0.000 0.000 0.250 147 V C 1.842 177.636 176.094 -0.501 0.000 1.060 147 V CA 2.524 64.337 62.300 -0.811 0.000 1.042 147 V CB -1.093 30.383 31.823 -0.578 0.000 0.650 147 V HN 0.924 nan 8.190 nan 0.000 0.450 148 A N -1.885 120.791 122.820 -0.240 0.000 2.308 148 A HA 0.589 4.909 4.320 -0.000 0.000 0.217 148 A C 1.056 178.593 177.584 -0.078 0.000 1.216 148 A CA 1.035 52.984 52.037 -0.147 0.000 0.864 148 A CB 0.100 19.035 19.000 -0.107 0.000 0.902 148 A HN 0.836 nan 8.150 nan 0.000 0.499 149 G N -0.675 108.094 108.800 -0.053 0.000 2.384 149 G HA2 0.035 3.995 3.960 -0.000 0.000 0.150 149 G HA3 0.035 3.995 3.960 -0.000 0.000 0.150 149 G C -0.084 174.871 174.900 0.093 0.000 1.269 149 G CA 0.076 45.183 45.100 0.012 0.000 1.094 149 G HN 0.045 nan 8.290 nan 0.000 0.467 150 E N 0.539 120.797 120.200 0.095 0.000 2.447 150 E HA 0.152 4.502 4.350 -0.000 0.000 0.195 150 E C 0.095 176.823 176.600 0.213 0.000 1.028 150 E CA 0.416 56.910 56.400 0.157 0.000 0.876 150 E CB 0.285 30.035 29.700 0.083 0.000 0.885 150 E HN 0.334 nan 8.360 nan 0.000 0.500 151 Q N 0.702 120.521 119.800 0.031 0.000 2.377 151 Q HA 0.295 4.635 4.340 -0.000 0.000 0.271 151 Q C -0.480 175.129 176.000 -0.652 0.000 1.077 151 Q CA -1.058 54.581 55.803 -0.273 0.000 0.820 151 Q CB 2.234 30.868 28.738 -0.173 0.000 1.347 151 Q HN 0.048 nan 8.270 nan 0.000 0.444 152 L N 2.246 122.780 121.223 -1.148 0.000 2.559 152 L HA 0.119 4.459 4.340 -0.000 0.000 0.274 152 L C -0.138 176.513 176.870 -0.366 0.000 1.205 152 L CA 1.004 55.314 54.840 -0.884 0.000 0.907 152 L CB 0.212 41.888 42.059 -0.638 0.000 1.153 152 L HN 0.858 nan 8.230 nan 0.000 0.490 153 T N 1.350 115.768 114.554 -0.225 0.000 2.831 153 T HA 0.391 4.741 4.350 -0.000 0.000 0.287 153 T C 1.238 175.891 174.700 -0.079 0.000 1.070 153 T CA -0.745 61.276 62.100 -0.131 0.000 1.010 153 T CB 0.488 69.291 68.868 -0.108 0.000 1.264 153 T HN 0.508 nan 8.240 nan 0.000 0.532 154 L N 0.463 121.651 121.223 -0.057 0.000 2.081 154 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 154 L C 3.173 180.039 176.870 -0.007 0.000 1.080 154 L CA 1.880 56.705 54.840 -0.026 0.000 0.754 154 L CB -1.048 40.996 42.059 -0.024 0.000 0.893 154 L HN 0.928 nan 8.230 nan 0.000 0.433 155 A N -0.355 122.450 122.820 -0.026 0.000 1.972 155 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 155 A C 1.921 179.525 177.584 0.033 0.000 1.169 155 A CA 1.683 53.715 52.037 -0.009 0.000 0.635 155 A CB -0.405 18.564 19.000 -0.052 0.000 0.810 155 A HN 0.405 nan 8.150 nan 0.000 0.446 156 D N 0.043 120.449 120.400 0.011 0.000 2.219 156 D HA -0.025 4.615 4.640 -0.000 0.000 0.205 156 D C 1.013 177.387 176.300 0.123 0.000 0.970 156 D CA 0.466 54.509 54.000 0.072 0.000 0.851 156 D CB -0.187 40.648 40.800 0.059 0.000 0.943 156 D HN 0.431 nan 8.370 nan 0.000 0.488 160 C N 0.795 120.043 119.300 -0.086 0.000 2.468 160 C HA 0.240 4.700 4.460 -0.000 0.000 0.277 160 C C 1.915 176.580 174.990 -0.542 0.000 1.400 160 C CA 0.523 59.327 59.018 -0.357 0.000 1.770 160 C CB -1.901 25.656 27.740 -0.306 0.000 1.905 160 C HN 0.398 nan 8.230 nan 0.000 0.519 161 F N 1.570 121.451 119.950 -0.116 0.000 2.664 161 F HA 0.289 4.816 4.527 -0.000 0.000 0.303 161 F C 2.232 177.924 175.800 -0.180 0.000 1.092 161 F CA 0.255 58.170 58.000 -0.142 0.000 1.305 161 F CB -0.113 38.806 39.000 -0.137 0.000 1.054 161 F HN 0.155 nan 8.300 nan 0.000 0.565 162 S N -1.047 114.603 115.700 -0.084 0.000 2.566 162 S HA 0.043 4.513 4.470 -0.000 0.000 0.234 162 S C 1.999 176.545 174.600 -0.090 0.000 1.075 162 S CA 0.276 58.425 58.200 -0.085 0.000 0.926 162 S CB -0.005 63.123 63.200 -0.120 0.000 0.811 162 S HN 0.077 nan 8.310 nan 0.000 0.518 163 V N 4.216 123.969 119.914 -0.269 0.000 2.667 163 V HA -0.127 3.993 4.120 -0.000 0.000 0.252 163 V C 2.357 178.423 176.094 -0.046 0.000 1.065 163 V CA 1.769 63.948 62.300 -0.202 0.000 1.083 163 V CB -0.716 30.753 31.823 -0.590 0.000 0.692 163 V HN 0.583 nan 8.190 nan 0.000 0.468 164 D N 0.796 121.127 120.400 -0.115 0.000 2.104 164 D HA -0.226 4.414 4.640 -0.000 0.000 0.194 164 D C 1.999 178.350 176.300 0.085 0.000 0.994 164 D CA 1.593 55.578 54.000 -0.025 0.000 0.830 164 D CB -0.617 40.148 40.800 -0.059 0.000 0.959 164 D HN 0.417 nan 8.370 nan 0.000 0.452 165 L N 0.339 121.626 121.223 0.107 0.000 2.093 165 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 165 L C 2.877 179.965 176.870 0.363 0.000 1.085 165 L CA 1.071 56.056 54.840 0.243 0.000 0.755 165 L CB -0.554 41.603 42.059 0.162 0.000 0.904 165 L HN 0.085 nan 8.230 nan 0.000 0.435 166 A N 0.275 123.284 122.820 0.314 0.000 1.930 166 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 166 A C 2.044 179.893 177.584 0.442 0.000 1.175 166 A CA 2.013 54.268 52.037 0.364 0.000 0.627 166 A CB -0.624 18.552 19.000 0.293 0.000 0.815 166 A HN 0.421 nan 8.150 nan 0.000 0.443 167 N N -0.020 118.907 118.700 0.379 0.000 2.270 167 N HA -0.009 4.730 4.740 -0.000 0.000 0.181 167 N C 1.723 177.366 175.510 0.222 0.000 1.016 167 N CA 1.436 54.687 53.050 0.334 0.000 0.870 167 N CB -0.284 38.320 38.487 0.196 0.000 0.979 167 N HN 0.362 nan 8.380 nan 0.000 0.431 168 A N -0.026 122.926 122.820 0.220 0.000 1.858 168 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 168 A C 2.355 180.013 177.584 0.123 0.000 1.190 168 A CA 1.594 53.744 52.037 0.189 0.000 0.617 168 A CB -1.037 18.152 19.000 0.316 0.000 0.827 168 A HN 0.134 nan 8.150 nan 0.000 0.443 169 V N 0.158 120.161 119.914 0.148 0.000 2.278 169 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 169 V C 2.823 179.001 176.094 0.139 0.000 1.062 169 V CA 2.199 64.557 62.300 0.097 0.000 1.038 169 V CB -1.619 30.324 31.823 0.200 0.000 0.646 169 V HN 0.648 nan 8.190 nan 0.000 0.447 170 G N -0.350 108.605 108.800 0.258 0.000 2.491 170 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 170 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 170 G C 1.656 176.500 174.900 -0.093 0.000 1.180 170 G CA 1.095 46.231 45.100 0.059 0.000 0.774 170 G HN 0.498 nan 8.290 nan 0.000 0.562 171 K N 0.255 120.623 120.400 -0.053 0.000 2.062 171 K HA 0.018 4.338 4.320 -0.000 0.000 0.205 171 K C 2.587 179.164 176.600 -0.039 0.000 1.051 171 K CA 1.043 57.291 56.287 -0.064 0.000 0.941 171 K CB -0.088 32.391 32.500 -0.035 0.000 0.719 171 K HN 0.218 nan 8.250 nan 0.000 0.440 172 K N 0.262 120.651 120.400 -0.019 0.000 2.116 172 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 172 K C 1.888 178.470 176.600 -0.030 0.000 1.052 172 K CA 0.840 57.112 56.287 -0.025 0.000 0.952 172 K CB 0.357 32.834 32.500 -0.038 0.000 0.729 172 K HN -0.076 nan 8.250 nan 0.000 0.446 173 V N 0.208 120.107 119.914 -0.024 0.000 3.151 173 V HA 0.053 4.173 4.120 -0.000 0.000 0.241 173 V C 1.357 177.450 176.094 -0.002 0.000 1.173 173 V CA 0.554 62.847 62.300 -0.013 0.000 1.154 173 V CB 0.252 32.071 31.823 -0.008 0.000 0.898 173 V HN 0.155 nan 8.190 nan 0.000 0.473 174 L N 0.307 121.527 121.223 -0.006 0.000 2.766 174 L HA 0.394 4.734 4.340 -0.000 0.000 0.242 174 L C 1.033 177.865 176.870 -0.064 0.000 1.136 174 L CA 0.167 55.001 54.840 -0.010 0.000 0.933 174 L CB -0.088 41.996 42.059 0.042 0.000 1.241 174 L HN 0.457 nan 8.230 nan 0.000 0.522 175 N N 1.267 119.919 118.700 -0.079 0.000 2.741 175 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 175 N C -0.425 174.988 175.510 -0.161 0.000 1.115 175 N CA 0.727 53.719 53.050 -0.097 0.000 0.724 175 N CB -0.908 37.540 38.487 -0.065 0.000 1.090 175 N HN 0.523 nan 8.380 nan 0.000 0.558 176 I N -0.834 119.574 120.570 -0.270 0.000 2.582 176 I HA 0.311 4.481 4.170 -0.000 0.000 0.292 176 I C -1.148 174.633 176.117 -0.560 0.000 1.066 176 I CA -0.838 60.200 61.300 -0.437 0.000 1.053 176 I CB 1.467 39.102 38.000 -0.608 0.000 1.241 176 I HN -0.047 nan 8.210 nan 0.000 0.421 177 D N 6.652 126.802 120.400 -0.418 0.000 2.485 177 D HA 0.213 4.852 4.640 -0.000 0.000 0.221 177 D C 0.625 176.731 176.300 -0.323 0.000 1.112 177 D CA -0.256 53.559 54.000 -0.308 0.000 0.911 177 D CB 0.439 41.146 40.800 -0.154 0.000 1.019 177 D HN 0.402 nan 8.370 nan 0.000 0.516 178 F N 1.736 121.538 119.950 -0.247 0.000 2.202 178 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 178 F C 2.136 177.755 175.800 -0.302 0.000 1.082 178 F CA 0.698 58.422 58.000 -0.460 0.000 1.313 178 F CB -0.282 38.004 39.000 -1.189 0.000 1.024 178 F HN 0.366 nan 8.300 nan 0.000 0.495 179 L N -0.747 120.461 121.223 -0.025 0.000 2.492 179 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 179 L C 2.501 179.398 176.870 0.044 0.000 1.132 179 L CA 0.448 55.315 54.840 0.045 0.000 0.850 179 L CB -0.826 41.248 42.059 0.025 0.000 0.966 179 L HN 0.121 nan 8.230 nan 0.000 0.454 180 A N 0.915 123.733 122.820 -0.003 0.000 1.940 180 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 180 A C 1.519 179.112 177.584 0.015 0.000 1.176 180 A CA 1.961 53.993 52.037 -0.008 0.000 0.631 180 A CB -0.336 18.638 19.000 -0.043 0.000 0.814 180 A HN 0.571 nan 8.150 nan 0.000 0.446 181 D N -3.124 117.295 120.400 0.032 0.000 2.670 181 D HA 0.189 4.829 4.640 -0.000 0.000 0.255 181 D C -0.479 175.881 176.300 0.101 0.000 1.286 181 D CA -0.429 53.593 54.000 0.037 0.000 0.830 181 D CB -0.091 40.707 40.800 -0.004 0.000 1.065 181 D HN 0.130 nan 8.370 nan 0.000 0.486 182 F N 1.997 121.920 119.950 -0.045 0.000 2.646 182 F HA 0.350 4.877 4.527 -0.000 0.000 0.336 182 F C -2.074 173.671 175.800 -0.092 0.000 1.437 182 F CA -2.777 55.188 58.000 -0.059 0.000 1.142 182 F CB 1.491 40.482 39.000 -0.015 0.000 1.530 182 F HN -0.218 nan 8.300 nan 0.000 0.591 183 P HA -0.216 nan 4.420 nan 0.000 0.218 183 P C 1.332 178.587 177.300 -0.074 0.000 1.149 183 P CA 1.356 64.471 63.100 0.025 0.000 0.817 183 P CB 0.103 31.817 31.700 0.024 0.000 0.785 184 Q N 0.156 119.883 119.800 -0.121 0.000 2.167 184 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 184 Q C 2.066 177.708 176.000 -0.597 0.000 0.970 184 Q CA 1.825 57.447 55.803 -0.302 0.000 0.855 184 Q CB -1.345 27.203 28.738 -0.317 0.000 0.911 184 Q HN 0.176 nan 8.270 nan 0.000 0.438 185 A N 1.925 124.177 122.820 -0.948 0.000 1.930 185 A HA -0.110 4.210 4.320 -0.000 0.000 0.215 185 A C 2.190 179.682 177.584 -0.154 0.000 1.176 185 A CA 1.335 52.916 52.037 -0.760 0.000 0.632 185 A CB -0.412 17.756 19.000 -1.386 0.000 0.819 185 A HN 0.357 nan 8.150 nan 0.000 0.445 186 K N 0.009 120.311 120.400 -0.165 0.000 2.057 186 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 186 K C 2.085 178.672 176.600 -0.022 0.000 1.049 186 K CA 1.270 57.531 56.287 -0.042 0.000 0.931 186 K CB -0.315 32.168 32.500 -0.029 0.000 0.714 186 K HN 0.335 nan 8.250 nan 0.000 0.440 187 A N 1.336 124.122 122.820 -0.057 0.000 1.898 187 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 187 A C 2.029 179.590 177.584 -0.039 0.000 1.181 187 A CA 1.217 53.226 52.037 -0.047 0.000 0.620 187 A CB -0.543 18.419 19.000 -0.063 0.000 0.819 187 A HN 0.397 nan 8.150 nan 0.000 0.442 188 L N -0.902 120.299 121.223 -0.036 0.000 2.093 188 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 188 L C 2.148 179.083 176.870 0.109 0.000 1.085 188 L CA 1.737 56.554 54.840 -0.039 0.000 0.755 188 L CB -0.576 41.393 42.059 -0.151 0.000 0.904 188 L HN 0.315 nan 8.230 nan 0.000 0.435 189 L N -0.608 120.753 121.223 0.230 0.000 2.093 189 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 189 L C 2.531 179.438 176.870 0.061 0.000 1.085 189 L CA 1.675 56.637 54.840 0.202 0.000 0.755 189 L CB -0.833 41.295 42.059 0.116 0.000 0.904 189 L HN 0.464 nan 8.230 nan 0.000 0.435 190 Q N -0.306 119.513 119.800 0.032 0.000 2.119 190 Q HA -0.115 4.225 4.340 -0.000 0.000 0.201 190 Q C 1.199 177.201 176.000 0.002 0.000 0.972 190 Q CA 0.691 56.499 55.803 0.008 0.000 0.847 190 Q CB -0.352 28.384 28.738 -0.002 0.000 0.903 190 Q HN 0.385 nan 8.270 nan 0.000 0.433 194 E N 1.284 121.493 120.200 0.015 0.000 2.474 194 E HA 0.091 4.441 4.350 -0.000 0.000 0.195 194 E C 0.652 177.261 176.600 0.015 0.000 1.039 194 E CA -0.428 55.980 56.400 0.013 0.000 0.881 194 E CB 0.116 29.821 29.700 0.009 0.000 0.970 194 E HN 0.446 nan 8.360 nan 0.000 0.486 195 N N 3.023 121.741 118.700 0.031 0.000 2.357 195 N HA -0.058 4.682 4.740 -0.000 0.000 0.257 195 N C -1.511 173.994 175.510 -0.009 0.000 1.250 195 N CA -0.665 52.407 53.050 0.037 0.000 0.862 195 N CB 1.250 39.787 38.487 0.083 0.000 1.066 195 N HN -0.136 nan 8.380 nan 0.000 0.468 196 P HA -0.071 nan 4.420 nan 0.000 0.225 196 P C 0.016 177.157 177.300 -0.264 0.000 1.148 196 P CA 1.307 64.281 63.100 -0.210 0.000 0.779 196 P CB 0.079 31.592 31.700 -0.311 0.000 0.780 200 R N 1.107 121.664 120.500 0.095 0.000 2.083 200 R HA 0.023 4.363 4.340 -0.000 0.000 0.237 200 R C 1.847 178.209 176.300 0.102 0.000 1.137 200 R CA 1.960 58.119 56.100 0.099 0.000 0.951 200 R CB -1.018 29.358 30.300 0.128 0.000 0.851 200 R HN 0.266 nan 8.270 nan 0.000 0.434 201 I N 0.358 121.004 120.570 0.126 0.000 2.179 201 I HA -0.277 3.893 4.170 -0.000 0.000 0.242 201 I C 2.094 178.267 176.117 0.093 0.000 1.088 201 I CA 1.327 62.697 61.300 0.116 0.000 1.357 201 I CB -0.202 37.895 38.000 0.161 0.000 1.051 201 I HN 0.219 nan 8.210 nan 0.000 0.409 202 L N 0.077 121.359 121.223 0.098 0.000 2.156 202 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 202 L C 2.799 179.701 176.870 0.054 0.000 1.095 202 L CA 1.010 55.893 54.840 0.072 0.000 0.770 202 L CB -0.746 41.354 42.059 0.069 0.000 0.914 202 L HN 0.230 nan 8.230 nan 0.000 0.439 203 A N 0.134 122.988 122.820 0.057 0.000 1.898 203 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 203 A C 1.894 179.508 177.584 0.050 0.000 1.181 203 A CA 1.828 53.894 52.037 0.048 0.000 0.620 203 A CB -0.430 18.598 19.000 0.046 0.000 0.819 203 A HN 0.309 nan 8.150 nan 0.000 0.442 204 D N -0.374 120.061 120.400 0.059 0.000 2.097 204 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 204 D C 1.882 178.216 176.300 0.057 0.000 0.989 204 D CA 1.603 55.641 54.000 0.064 0.000 0.827 204 D CB -0.285 40.566 40.800 0.086 0.000 0.966 204 D HN 0.604 nan 8.370 nan 0.000 0.456 205 K N 0.892 121.319 120.400 0.045 0.000 2.020 205 K HA -0.236 4.083 4.320 -0.000 0.000 0.212 205 K C 2.027 178.653 176.600 0.043 0.000 1.050 205 K CA 1.723 58.026 56.287 0.026 0.000 0.929 205 K CB -0.058 32.443 32.500 0.001 0.000 0.714 205 K HN 0.075 nan 8.250 nan 0.000 0.443 206 E N -0.306 119.919 120.200 0.040 0.000 2.077 206 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 206 E C 1.757 178.390 176.600 0.055 0.000 0.989 206 E CA 1.080 57.505 56.400 0.043 0.000 0.800 206 E CB -0.173 29.547 29.700 0.034 0.000 0.746 206 E HN 0.473 nan 8.360 nan 0.000 0.452 207 A N 0.542 123.395 122.820 0.054 0.000 2.015 207 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 207 A C 1.492 179.120 177.584 0.074 0.000 1.163 207 A CA 1.015 53.086 52.037 0.056 0.000 0.646 207 A CB -0.076 18.954 19.000 0.049 0.000 0.806 207 A HN 0.236 nan 8.150 nan 0.000 0.448 211 A N 0.177 123.056 122.820 0.098 0.000 1.902 211 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 211 A C 1.137 178.742 177.584 0.034 0.000 1.181 211 A CA 0.962 53.044 52.037 0.076 0.000 0.623 211 A CB -0.844 18.242 19.000 0.142 0.000 0.818 211 A HN 0.256 nan 8.150 nan 0.000 0.443 217 R N 1.884 122.242 120.500 -0.237 0.000 2.139 217 R HA -0.139 4.200 4.340 -0.000 0.000 0.243 217 R C 1.759 177.976 176.300 -0.138 0.000 1.145 217 R CA 2.352 58.360 56.100 -0.154 0.000 0.976 217 R CB -0.111 30.118 30.300 -0.119 0.000 0.866 217 R HN 0.329 nan 8.270 nan 0.000 0.449 218 S N -0.069 115.535 115.700 -0.160 0.000 2.370 218 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 218 S C 1.135 175.662 174.600 -0.122 0.000 1.033 218 S CA 1.073 59.193 58.200 -0.133 0.000 1.011 218 S CB -0.320 62.791 63.200 -0.148 0.000 0.852 218 S HN 0.651 nan 8.310 nan 0.000 0.457 219 G N 0.000 108.711 108.800 -0.148 0.000 5.446 219 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 219 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 219 G CA 0.000 45.025 45.100 -0.125 0.000 0.502 219 G HN 0.000 nan 8.290 nan 0.000 0.925