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 2z55_1_D DATA FIRST_RESID 5 DATA SEQUENCE DLLNDGRPET LWLGIGTLLM LIGTFYFIAR GWGVTDKEAR EYYAITILVP DATA SEQUENCE GIASAAYLAM FFGIGVTEVE LASGTVLDIY YARYADWLFT TPLLLLDLAL DATA SEQUENCE LAKVDRVTIG TLIGVDALMI VTGLIGALSK TPLARYTWWL FSTIAFLFVL DATA SEQUENCE YYLLTSLRSA AAKRSEEVRS TFNTLTALVA VLWTAYPILW IVGTEGAGVV DATA SEQUENCE GLGIETLAFM VLDVTAKVGF GFVLLRSRAI LGETEAP 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.271 176.300 -0.048 0.000 2.045 5 D CA 0.000 53.968 54.000 -0.054 0.000 0.868 5 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 6 L N 0.328 121.523 121.223 -0.045 0.000 2.187 6 L HA -0.073 4.267 4.340 -0.001 0.000 0.213 6 L C 1.311 178.171 176.870 -0.017 0.000 1.100 6 L CA 0.995 55.831 54.840 -0.006 0.000 0.765 6 L CB -0.192 41.910 42.059 0.073 0.000 0.904 6 L HN 0.318 nan 8.230 nan 0.000 0.437 7 L N -0.826 120.351 121.223 -0.077 0.000 2.818 7 L HA 0.198 4.538 4.340 -0.001 0.000 0.243 7 L C 0.553 177.397 176.870 -0.044 0.000 1.185 7 L CA 0.096 54.898 54.840 -0.064 0.000 0.988 7 L CB -0.421 41.559 42.059 -0.131 0.000 1.292 7 L HN 0.147 nan 8.230 nan 0.000 0.519 8 N N 0.065 118.743 118.700 -0.037 0.000 2.693 8 N HA -0.265 4.474 4.740 -0.001 0.000 0.249 8 N C 0.474 175.966 175.510 -0.031 0.000 1.119 8 N CA 1.083 54.116 53.050 -0.028 0.000 0.717 8 N CB -0.566 37.910 38.487 -0.019 0.000 1.071 8 N HN 0.458 nan 8.380 nan 0.000 0.555 9 D N -0.252 120.124 120.400 -0.041 0.000 2.333 9 D HA 0.098 4.737 4.640 -0.001 0.000 0.208 9 D C 1.665 177.948 176.300 -0.028 0.000 0.984 9 D CA 1.427 55.405 54.000 -0.037 0.000 0.873 9 D CB 0.067 40.838 40.800 -0.048 0.000 0.935 9 D HN 0.605 nan 8.370 nan 0.000 0.521 10 G N 1.442 110.226 108.800 -0.026 0.000 2.134 10 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.209 10 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.209 10 G C 0.143 175.038 174.900 -0.010 0.000 0.993 10 G CA -0.478 44.612 45.100 -0.017 0.000 0.669 10 G HN 0.237 nan 8.290 nan 0.000 0.519 11 R N 0.566 121.059 120.500 -0.011 0.000 2.363 11 R HA 0.374 4.714 4.340 -0.001 0.000 0.297 11 R C -1.510 174.792 176.300 0.003 0.000 1.208 11 R CA -1.612 54.496 56.100 0.013 0.000 1.121 11 R CB 1.777 32.096 30.300 0.033 0.000 1.124 11 R HN 0.099 nan 8.270 nan 0.000 0.561 12 P HA -0.204 nan 4.420 nan 0.000 0.231 12 P C 0.341 177.605 177.300 -0.060 0.000 1.158 12 P CA 1.053 64.130 63.100 -0.038 0.000 0.763 12 P CB 0.459 32.147 31.700 -0.021 0.000 0.805 13 E N 0.418 120.641 120.200 0.040 0.000 2.481 13 E HA -0.055 4.295 4.350 -0.001 0.000 0.195 13 E C 1.092 177.744 176.600 0.086 0.000 1.047 13 E CA 0.993 57.463 56.400 0.116 0.000 0.867 13 E CB -1.249 28.595 29.700 0.239 0.000 0.858 13 E HN 0.238 nan 8.360 nan 0.000 0.513 14 T N 0.158 114.733 114.554 0.036 0.000 2.962 14 T HA -0.081 4.268 4.350 -0.001 0.000 0.270 14 T C 1.888 176.680 174.700 0.153 0.000 1.088 14 T CA 0.528 62.677 62.100 0.081 0.000 1.127 14 T CB -0.243 68.562 68.868 -0.106 0.000 0.883 14 T HN 0.093 nan 8.240 nan 0.000 0.493 15 L N 0.041 121.224 121.223 -0.067 0.000 1.989 15 L HA -0.040 4.299 4.340 -0.001 0.000 0.211 15 L C 2.174 179.000 176.870 -0.073 0.000 1.071 15 L CA 1.988 56.718 54.840 -0.184 0.000 0.749 15 L CB -1.079 40.651 42.059 -0.549 0.000 0.890 15 L HN 0.447 nan 8.230 nan 0.000 0.431 16 W N 0.005 121.360 121.300 0.091 0.000 2.381 16 W HA -0.169 4.490 4.660 -0.000 0.000 0.301 16 W C 2.613 179.206 176.519 0.125 0.000 1.205 16 W CA 0.022 57.415 57.345 0.081 0.000 1.285 16 W CB -0.376 29.125 29.460 0.069 0.000 1.133 16 W HN 0.098 nan 8.180 nan 0.000 0.521 17 L N 0.199 121.635 121.223 0.356 0.000 2.046 17 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 17 L C 2.721 179.753 176.870 0.270 0.000 1.077 17 L CA 1.477 56.515 54.840 0.330 0.000 0.747 17 L CB -1.480 40.721 42.059 0.238 0.000 0.896 17 L HN 0.152 nan 8.230 nan 0.000 0.432 18 G N 0.531 109.445 108.800 0.190 0.000 2.433 18 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 18 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 18 G C 1.565 176.379 174.900 -0.144 0.000 1.186 18 G CA 0.772 45.716 45.100 -0.261 0.000 0.779 18 G HN 0.272 nan 8.290 nan 0.000 0.543 19 I N 1.490 122.065 120.570 0.009 0.000 2.185 19 I HA -0.206 3.964 4.170 -0.001 0.000 0.246 19 I C 3.066 179.152 176.117 -0.052 0.000 1.088 19 I CA 1.148 62.459 61.300 0.017 0.000 1.347 19 I CB -0.598 37.495 38.000 0.154 0.000 1.041 19 I HN 0.275 nan 8.210 nan 0.000 0.415 20 G N 0.378 109.161 108.800 -0.028 0.000 2.459 20 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 20 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 20 G C 1.623 176.253 174.900 -0.450 0.000 1.183 20 G CA 1.517 46.387 45.100 -0.383 0.000 0.776 20 G HN 0.314 nan 8.290 nan 0.000 0.552 21 T N 1.764 116.211 114.554 -0.180 0.000 2.684 21 T HA -0.095 4.255 4.350 -0.001 0.000 0.267 21 T C 2.328 176.933 174.700 -0.158 0.000 1.036 21 T CA 0.974 62.989 62.100 -0.141 0.000 1.148 21 T CB -0.221 68.526 68.868 -0.202 0.000 0.863 21 T HN -0.009 nan 8.240 nan 0.000 0.436 22 L N 0.583 121.704 121.223 -0.170 0.000 2.079 22 L HA 0.000 4.340 4.340 -0.001 0.000 0.210 22 L C 2.411 179.218 176.870 -0.106 0.000 1.081 22 L CA 1.589 56.353 54.840 -0.126 0.000 0.752 22 L CB -1.319 40.667 42.059 -0.120 0.000 0.896 22 L HN 0.350 nan 8.230 nan 0.000 0.433 23 L N -1.755 119.388 121.223 -0.134 0.000 2.217 23 L HA -0.162 4.177 4.340 -0.001 0.000 0.211 23 L C 2.541 179.336 176.870 -0.125 0.000 1.107 23 L CA 0.476 55.239 54.840 -0.127 0.000 0.783 23 L CB -0.275 41.701 42.059 -0.138 0.000 0.919 23 L HN 0.241 nan 8.230 nan 0.000 0.442 24 M N -0.553 118.956 119.600 -0.150 0.000 2.193 24 M HA -0.087 4.393 4.480 -0.001 0.000 0.265 24 M C 2.310 178.594 176.300 -0.027 0.000 1.071 24 M CA 1.532 56.773 55.300 -0.098 0.000 1.140 24 M CB -0.731 31.800 32.600 -0.114 0.000 1.369 24 M HN 0.206 nan 8.290 nan 0.000 0.423 25 L N 0.459 121.684 121.223 0.004 0.000 1.994 25 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 25 L C 2.466 179.440 176.870 0.173 0.000 1.071 25 L CA 1.330 56.242 54.840 0.121 0.000 0.745 25 L CB -0.866 41.255 42.059 0.104 0.000 0.892 25 L HN 0.297 nan 8.230 nan 0.000 0.431 26 I N -2.446 118.160 120.570 0.060 0.000 2.286 26 I HA -0.115 4.055 4.170 -0.001 0.000 0.248 26 I C 2.385 178.504 176.117 0.003 0.000 1.115 26 I CA 1.702 63.031 61.300 0.048 0.000 1.392 26 I CB -1.107 36.871 38.000 -0.037 0.000 1.065 26 I HN 0.126 nan 8.210 nan 0.000 0.418 27 G N 0.971 109.707 108.800 -0.107 0.000 2.402 27 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.216 27 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.216 27 G C 1.536 176.191 174.900 -0.408 0.000 1.162 27 G CA 1.366 46.258 45.100 -0.346 0.000 0.777 27 G HN 0.426 nan 8.290 nan 0.000 0.539 28 T N 1.109 115.584 114.554 -0.132 0.000 2.652 28 T HA -0.127 4.222 4.350 -0.001 0.000 0.267 28 T C 2.029 176.642 174.700 -0.145 0.000 1.039 28 T CA 1.310 63.345 62.100 -0.109 0.000 1.153 28 T CB -0.373 68.412 68.868 -0.139 0.000 0.863 28 T HN 0.236 nan 8.240 nan 0.000 0.428 29 F N -0.257 119.715 119.950 0.037 0.000 2.456 29 F HA 0.116 4.643 4.527 -0.001 0.000 0.298 29 F C 2.085 177.963 175.800 0.130 0.000 1.104 29 F CA 0.116 58.164 58.000 0.080 0.000 1.435 29 F CB -0.376 38.653 39.000 0.048 0.000 1.078 29 F HN 0.167 nan 8.300 nan 0.000 0.546 30 Y N -0.293 120.063 120.300 0.094 0.000 2.220 30 Y HA -0.149 4.400 4.550 -0.001 0.000 0.291 30 Y C 1.898 177.969 175.900 0.284 0.000 1.129 30 Y CA 1.081 59.244 58.100 0.105 0.000 1.161 30 Y CB -0.938 37.501 38.460 -0.035 0.000 0.997 30 Y HN 0.074 nan 8.280 nan 0.000 0.522 31 F N -0.347 119.609 119.950 0.009 0.000 2.186 31 F HA -0.169 4.357 4.527 -0.001 0.000 0.299 31 F C 2.195 178.074 175.800 0.131 0.000 1.090 31 F CA 0.757 58.747 58.000 -0.015 0.000 1.307 31 F CB -0.220 38.816 39.000 0.060 0.000 1.019 31 F HN 0.016 nan 8.300 nan 0.000 0.489 32 I N 0.135 120.884 120.570 0.299 0.000 2.315 32 I HA -0.259 3.910 4.170 -0.001 0.000 0.248 32 I C 2.629 178.930 176.117 0.307 0.000 1.117 32 I CA 1.036 62.500 61.300 0.273 0.000 1.404 32 I CB -0.541 37.563 38.000 0.175 0.000 1.071 32 I HN 0.065 nan 8.210 nan 0.000 0.419 33 A N 0.673 123.634 122.820 0.235 0.000 1.897 33 A HA -0.177 4.142 4.320 -0.001 0.000 0.215 33 A C 2.339 180.015 177.584 0.153 0.000 1.181 33 A CA 1.378 53.528 52.037 0.189 0.000 0.620 33 A CB -0.394 18.715 19.000 0.181 0.000 0.821 33 A HN 0.254 nan 8.150 nan 0.000 0.443 34 R N 0.035 120.583 120.500 0.081 0.000 2.115 34 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 34 R C 1.804 178.062 176.300 -0.069 0.000 1.100 34 R CA 1.673 57.793 56.100 0.033 0.000 0.980 34 R CB -0.782 29.497 30.300 -0.035 0.000 0.875 34 R HN 0.377 nan 8.270 nan 0.000 0.445 35 G N -1.272 107.455 108.800 -0.122 0.000 3.088 35 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.217 35 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.217 35 G C 0.966 175.740 174.900 -0.210 0.000 1.159 35 G CA -0.236 44.507 45.100 -0.595 0.000 0.760 35 G HN 0.348 nan 8.290 nan 0.000 0.550 36 W N 1.763 122.978 121.300 -0.142 0.000 2.364 36 W HA -0.051 4.609 4.660 -0.001 0.000 0.281 36 W C 1.609 178.076 176.519 -0.087 0.000 1.219 36 W CA 1.373 58.672 57.345 -0.076 0.000 1.220 36 W CB 0.004 29.454 29.460 -0.017 0.000 1.127 36 W HN 0.229 nan 8.180 nan 0.000 0.556 37 G N 0.160 108.981 108.800 0.036 0.000 3.126 37 G HA2 0.169 4.129 3.960 -0.001 0.000 0.224 37 G HA3 0.169 4.129 3.960 -0.001 0.000 0.224 37 G C -0.230 174.604 174.900 -0.111 0.000 1.142 37 G CA -0.300 44.789 45.100 -0.019 0.000 0.759 37 G HN -0.082 nan 8.290 nan 0.000 0.550 38 V N 2.071 121.865 119.914 -0.199 0.000 2.521 38 V HA 0.174 4.293 4.120 -0.001 0.000 0.286 38 V C 1.776 177.777 176.094 -0.154 0.000 1.034 38 V CA 1.125 63.303 62.300 -0.203 0.000 1.045 38 V CB 1.045 32.666 31.823 -0.336 0.000 0.974 38 V HN 0.439 nan 8.190 nan 0.000 0.480 39 T N 0.264 114.757 114.554 -0.101 0.000 3.039 39 T HA 0.022 4.371 4.350 -0.001 0.000 0.250 39 T C 0.674 175.339 174.700 -0.057 0.000 1.052 39 T CA 0.207 62.260 62.100 -0.079 0.000 1.125 39 T CB -0.157 68.678 68.868 -0.056 0.000 0.908 39 T HN 0.598 nan 8.240 nan 0.000 0.473 40 D N 2.102 122.477 120.400 -0.041 0.000 2.389 40 D HA 0.091 4.730 4.640 -0.001 0.000 0.263 40 D C 1.485 177.779 176.300 -0.009 0.000 1.255 40 D CA -0.088 53.904 54.000 -0.014 0.000 0.914 40 D CB 0.729 41.535 40.800 0.011 0.000 1.116 40 D HN -0.009 nan 8.370 nan 0.000 0.502 41 K N 3.713 124.103 120.400 -0.017 0.000 2.059 41 K HA -0.282 4.037 4.320 -0.001 0.000 0.212 41 K C 1.522 178.111 176.600 -0.018 0.000 1.050 41 K CA 1.808 58.080 56.287 -0.025 0.000 0.927 41 K CB -0.082 32.401 32.500 -0.030 0.000 0.714 41 K HN 0.754 nan 8.250 nan 0.000 0.447 42 E N -0.541 119.660 120.200 0.001 0.000 2.153 42 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 42 E C 1.720 178.377 176.600 0.095 0.000 0.988 42 E CA 1.026 57.422 56.400 -0.007 0.000 0.811 42 E CB -0.074 29.655 29.700 0.048 0.000 0.746 42 E HN 0.382 nan 8.360 nan 0.000 0.466 43 A N 1.299 124.222 122.820 0.172 0.000 1.897 43 A HA -0.108 4.211 4.320 -0.001 0.000 0.215 43 A C 2.129 179.874 177.584 0.268 0.000 1.181 43 A CA 1.094 53.307 52.037 0.294 0.000 0.620 43 A CB -0.346 18.760 19.000 0.177 0.000 0.821 43 A HN 0.169 nan 8.150 nan 0.000 0.443 44 R N -0.319 120.236 120.500 0.092 0.000 2.120 44 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 44 R C 2.164 178.509 176.300 0.074 0.000 1.123 44 R CA 1.420 57.545 56.100 0.042 0.000 0.975 44 R CB -0.359 29.916 30.300 -0.041 0.000 0.866 44 R HN 0.793 nan 8.270 nan 0.000 0.446 45 E N 0.356 120.564 120.200 0.014 0.000 2.031 45 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 45 E C 1.567 178.145 176.600 -0.037 0.000 0.994 45 E CA 1.236 57.595 56.400 -0.068 0.000 0.800 45 E CB -0.078 29.500 29.700 -0.202 0.000 0.752 45 E HN 0.283 nan 8.360 nan 0.000 0.447 46 Y N -0.459 119.878 120.300 0.062 0.000 2.097 46 Y HA -0.254 4.295 4.550 -0.000 0.000 0.282 46 Y C 2.268 178.164 175.900 -0.007 0.000 1.152 46 Y CA 1.787 59.898 58.100 0.017 0.000 1.136 46 Y CB -0.906 37.540 38.460 -0.023 0.000 0.975 46 Y HN 0.194 nan 8.280 nan 0.000 0.498 47 Y N -0.705 119.656 120.300 0.101 0.000 2.114 47 Y HA -0.319 4.231 4.550 -0.001 0.000 0.282 47 Y C 2.562 178.480 175.900 0.029 0.000 1.165 47 Y CA 1.332 59.439 58.100 0.012 0.000 1.148 47 Y CB -1.021 37.435 38.460 -0.007 0.000 0.972 47 Y HN 0.122 nan 8.280 nan 0.000 0.504 48 A N 0.501 123.431 122.820 0.183 0.000 1.842 48 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 48 A C 2.259 179.897 177.584 0.091 0.000 1.206 48 A CA 2.320 54.420 52.037 0.104 0.000 0.630 48 A CB -1.287 17.743 19.000 0.051 0.000 0.839 48 A HN 0.457 nan 8.150 nan 0.000 0.447 49 I N -0.386 120.230 120.570 0.077 0.000 2.151 49 I HA -0.298 3.871 4.170 -0.001 0.000 0.243 49 I C 2.633 178.812 176.117 0.104 0.000 1.080 49 I CA 2.010 63.359 61.300 0.082 0.000 1.339 49 I CB -0.898 37.148 38.000 0.077 0.000 1.039 49 I HN 0.330 nan 8.210 nan 0.000 0.409 50 T N 1.123 115.733 114.554 0.094 0.000 2.746 50 T HA -0.097 4.252 4.350 -0.001 0.000 0.267 50 T C 1.913 176.704 174.700 0.152 0.000 1.039 50 T CA 1.347 63.496 62.100 0.082 0.000 1.142 50 T CB -0.326 68.487 68.868 -0.093 0.000 0.866 50 T HN 0.268 nan 8.240 nan 0.000 0.444 51 I N 0.906 121.575 120.570 0.165 0.000 2.361 51 I HA -0.123 4.046 4.170 -0.001 0.000 0.251 51 I C 2.173 178.390 176.117 0.167 0.000 1.133 51 I CA 1.041 62.491 61.300 0.251 0.000 1.413 51 I CB -0.490 37.637 38.000 0.211 0.000 1.073 51 I HN 0.206 nan 8.210 nan 0.000 0.424 52 L N -0.052 121.245 121.223 0.123 0.000 2.127 52 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 52 L C 2.565 179.504 176.870 0.115 0.000 1.089 52 L CA 0.914 55.810 54.840 0.093 0.000 0.757 52 L CB -0.660 41.447 42.059 0.080 0.000 0.899 52 L HN 0.119 nan 8.230 nan 0.000 0.434 53 V N 0.478 120.481 119.914 0.149 0.000 2.233 53 V HA -0.182 3.938 4.120 -0.001 0.000 0.247 53 V C -0.011 176.179 176.094 0.160 0.000 1.050 53 V CA 2.279 64.674 62.300 0.159 0.000 1.010 53 V CB -1.947 29.978 31.823 0.171 0.000 0.637 53 V HN 0.388 nan 8.190 nan 0.000 0.444 54 P HA -0.095 nan 4.420 nan 0.000 0.217 54 P C 1.803 179.157 177.300 0.089 0.000 1.151 54 P CA 2.016 65.194 63.100 0.129 0.000 0.828 54 P CB -0.285 31.487 31.700 0.121 0.000 0.788 55 G N 1.515 110.358 108.800 0.073 0.000 2.586 55 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 55 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 55 G C 1.637 176.572 174.900 0.058 0.000 1.216 55 G CA 0.963 46.086 45.100 0.037 0.000 0.786 55 G HN 0.348 nan 8.290 nan 0.000 0.583 56 I N 1.024 121.634 120.570 0.067 0.000 2.208 56 I HA -0.153 4.017 4.170 -0.001 0.000 0.245 56 I C 2.968 179.150 176.117 0.108 0.000 1.097 56 I CA 1.773 63.115 61.300 0.070 0.000 1.363 56 I CB -0.206 37.842 38.000 0.079 0.000 1.051 56 I HN 0.235 nan 8.210 nan 0.000 0.413 57 A N -0.039 122.866 122.820 0.141 0.000 1.978 57 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 57 A C 2.369 180.083 177.584 0.217 0.000 1.170 57 A CA 2.198 54.356 52.037 0.201 0.000 0.636 57 A CB -0.848 18.273 19.000 0.201 0.000 0.810 57 A HN 0.567 nan 8.150 nan 0.000 0.448 58 S N -0.409 115.369 115.700 0.130 0.000 2.383 58 S HA 0.035 4.505 4.470 -0.001 0.000 0.227 58 S C 2.307 176.977 174.600 0.116 0.000 1.026 58 S CA 1.011 59.275 58.200 0.107 0.000 0.981 58 S CB -0.387 62.856 63.200 0.073 0.000 0.818 58 S HN 0.801 nan 8.310 nan 0.000 0.472 59 A N 1.779 124.659 122.820 0.099 0.000 1.877 59 A HA 0.100 4.420 4.320 -0.001 0.000 0.216 59 A C 2.369 179.996 177.584 0.072 0.000 1.186 59 A CA 1.733 53.820 52.037 0.083 0.000 0.620 59 A CB -1.201 17.838 19.000 0.065 0.000 0.822 59 A HN 0.503 nan 8.150 nan 0.000 0.443 60 A N -1.414 121.445 122.820 0.064 0.000 1.865 60 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 60 A C 2.116 179.659 177.584 -0.068 0.000 1.191 60 A CA 1.704 53.728 52.037 -0.022 0.000 0.623 60 A CB -0.956 18.008 19.000 -0.060 0.000 0.826 60 A HN 0.570 nan 8.150 nan 0.000 0.444 61 Y N -0.916 119.356 120.300 -0.046 0.000 2.165 61 Y HA -0.186 4.364 4.550 -0.001 0.000 0.286 61 Y C 2.257 178.125 175.900 -0.054 0.000 1.155 61 Y CA 1.705 59.771 58.100 -0.058 0.000 1.164 61 Y CB -0.328 38.100 38.460 -0.053 0.000 0.978 61 Y HN 0.339 nan 8.280 nan 0.000 0.513 62 L N -0.238 121.028 121.223 0.071 0.000 2.141 62 L HA -0.091 4.249 4.340 -0.001 0.000 0.209 62 L C 2.243 179.122 176.870 0.015 0.000 1.094 62 L CA 1.859 56.680 54.840 -0.031 0.000 0.763 62 L CB -1.012 41.046 42.059 -0.002 0.000 0.908 62 L HN 0.134 nan 8.230 nan 0.000 0.437 63 A N -0.818 122.034 122.820 0.053 0.000 1.897 63 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 63 A C 2.211 179.832 177.584 0.062 0.000 1.181 63 A CA 1.774 53.861 52.037 0.083 0.000 0.620 63 A CB -0.443 18.575 19.000 0.029 0.000 0.821 63 A HN 0.491 nan 8.150 nan 0.000 0.443 64 M N -2.011 117.585 119.600 -0.006 0.000 2.394 64 M HA 0.012 4.492 4.480 -0.001 0.000 0.264 64 M C 1.995 178.378 176.300 0.137 0.000 1.073 64 M CA 1.029 56.365 55.300 0.060 0.000 1.111 64 M CB -0.321 32.173 32.600 -0.176 0.000 1.401 64 M HN 0.517 nan 8.290 nan 0.000 0.448 65 F N 0.741 120.626 119.950 -0.108 0.000 2.113 65 F HA -0.157 4.370 4.527 -0.001 0.000 0.297 65 F C 1.623 177.363 175.800 -0.100 0.000 1.103 65 F CA 1.559 59.456 58.000 -0.172 0.000 1.248 65 F CB -0.172 38.596 39.000 -0.388 0.000 0.999 65 F HN -0.051 nan 8.300 nan 0.000 0.475 66 F N 0.523 120.490 119.950 0.028 0.000 2.615 66 F HA 0.280 4.807 4.527 -0.000 0.000 0.297 66 F C 1.975 177.733 175.800 -0.070 0.000 1.124 66 F CA 0.689 58.639 58.000 -0.083 0.000 1.451 66 F CB -0.709 38.321 39.000 0.049 0.000 1.103 66 F HN 0.120 nan 8.300 nan 0.000 0.569 67 G N 0.238 109.124 108.800 0.145 0.000 2.173 67 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.174 67 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.174 67 G C 0.707 175.662 174.900 0.092 0.000 1.025 67 G CA 0.325 45.473 45.100 0.081 0.000 0.706 67 G HN 0.359 nan 8.290 nan 0.000 0.499 68 I N -0.568 120.077 120.570 0.125 0.000 3.136 68 I HA 0.257 4.427 4.170 -0.001 0.000 0.262 68 I C 2.325 178.529 176.117 0.146 0.000 1.132 68 I CA 0.594 61.978 61.300 0.140 0.000 1.450 68 I CB -0.249 37.844 38.000 0.157 0.000 1.315 68 I HN 0.155 nan 8.210 nan 0.000 0.460 69 G N 2.807 111.603 108.800 -0.008 0.000 3.318 69 G HA2 0.319 4.279 3.960 -0.001 0.000 0.230 69 G HA3 0.319 4.279 3.960 -0.001 0.000 0.230 69 G C 0.134 174.725 174.900 -0.517 0.000 1.317 69 G CA 0.297 45.146 45.100 -0.419 0.000 1.197 69 G HN 0.108 nan 8.290 nan 0.000 0.514 70 V N -1.395 118.477 119.914 -0.069 0.000 3.078 70 V HA 0.866 4.985 4.120 -0.001 0.000 0.311 70 V C -0.258 175.963 176.094 0.211 0.000 1.138 70 V CA -0.819 61.431 62.300 -0.083 0.000 1.007 70 V CB 2.224 33.854 31.823 -0.322 0.000 1.045 70 V HN 0.107 nan 8.190 nan 0.000 0.432 71 T N 1.055 115.666 114.554 0.095 0.000 3.012 71 T HA 0.451 4.800 4.350 -0.001 0.000 0.330 71 T C -1.555 173.123 174.700 -0.036 0.000 1.321 71 T CA -0.434 61.687 62.100 0.036 0.000 1.067 71 T CB 1.834 70.694 68.868 -0.014 0.000 1.235 71 T HN 0.757 nan 8.240 nan 0.000 0.479 72 E N 2.032 122.202 120.200 -0.050 0.000 2.105 72 E HA 0.454 4.803 4.350 -0.001 0.000 0.285 72 E C -0.580 175.989 176.600 -0.052 0.000 1.055 72 E CA -0.162 56.205 56.400 -0.054 0.000 0.843 72 E CB 0.957 30.628 29.700 -0.048 0.000 1.067 72 E HN 0.398 nan 8.360 nan 0.000 0.398 73 V N 4.486 124.371 119.914 -0.049 0.000 2.333 73 V HA 0.162 4.281 4.120 -0.001 0.000 0.274 73 V C 0.334 176.404 176.094 -0.040 0.000 1.028 73 V CA -0.752 61.519 62.300 -0.047 0.000 0.851 73 V CB 1.104 32.900 31.823 -0.045 0.000 1.000 73 V HN 0.557 nan 8.190 nan 0.000 0.456 74 E N 2.881 123.060 120.200 -0.036 0.000 2.331 74 E HA 0.392 4.741 4.350 -0.001 0.000 0.272 74 E C -0.604 175.982 176.600 -0.023 0.000 1.036 74 E CA -0.436 55.947 56.400 -0.028 0.000 0.864 74 E CB 1.973 31.658 29.700 -0.025 0.000 1.035 74 E HN 0.462 nan 8.360 nan 0.000 0.408 75 L N 1.462 122.674 121.223 -0.019 0.000 2.375 75 L HA 0.358 4.698 4.340 -0.001 0.000 0.268 75 L C 1.158 178.025 176.870 -0.005 0.000 1.058 75 L CA 0.139 54.971 54.840 -0.013 0.000 0.803 75 L CB 1.401 43.452 42.059 -0.014 0.000 1.212 75 L HN 0.622 nan 8.230 nan 0.000 0.451 76 A N 0.933 123.754 122.820 0.003 0.000 2.076 76 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 76 A C 2.000 179.589 177.584 0.007 0.000 1.160 76 A CA 2.008 54.050 52.037 0.008 0.000 0.653 76 A CB -0.885 18.125 19.000 0.016 0.000 0.801 76 A HN 0.903 nan 8.150 nan 0.000 0.455 77 S N -2.487 113.217 115.700 0.007 0.000 2.388 77 S HA 0.377 4.847 4.470 -0.001 0.000 0.223 77 S C 1.509 176.110 174.600 0.002 0.000 1.034 77 S CA 1.327 59.532 58.200 0.007 0.000 0.963 77 S CB -0.100 63.106 63.200 0.009 0.000 0.827 77 S HN 1.580 nan 8.310 nan 0.000 0.481 78 G N -0.025 108.774 108.800 -0.002 0.000 3.254 78 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.219 78 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.219 78 G C 0.063 174.958 174.900 -0.009 0.000 0.964 78 G CA -0.072 45.025 45.100 -0.005 0.000 0.823 78 G HN 0.519 nan 8.290 nan 0.000 0.579 79 T N 1.452 116.001 114.554 -0.009 0.000 2.919 79 T HA 0.499 4.848 4.350 -0.001 0.000 0.302 79 T C 0.316 175.005 174.700 -0.019 0.000 1.031 79 T CA 0.213 62.305 62.100 -0.013 0.000 1.127 79 T CB 2.521 71.382 68.868 -0.012 0.000 0.952 79 T HN 0.671 nan 8.240 nan 0.000 0.540 80 V N 3.636 123.537 119.914 -0.022 0.000 2.743 80 V HA 0.418 4.537 4.120 -0.001 0.000 0.301 80 V C 0.057 176.131 176.094 -0.033 0.000 1.057 80 V CA -0.411 61.872 62.300 -0.029 0.000 1.006 80 V CB 1.432 33.237 31.823 -0.029 0.000 1.024 80 V HN 0.790 nan 8.190 nan 0.000 0.473 81 L N 2.675 123.873 121.223 -0.041 0.000 2.920 81 L HA 0.500 4.840 4.340 -0.001 0.000 0.257 81 L C 0.293 177.130 176.870 -0.055 0.000 1.150 81 L CA 0.349 55.161 54.840 -0.046 0.000 0.959 81 L CB -0.216 41.812 42.059 -0.052 0.000 1.321 81 L HN 0.794 nan 8.230 nan 0.000 0.555 82 D N 1.765 122.122 120.400 -0.072 0.000 3.301 82 D HA -0.204 4.436 4.640 -0.001 0.000 0.220 82 D C -0.271 175.940 176.300 -0.148 0.000 1.173 82 D CA 0.762 54.685 54.000 -0.128 0.000 0.974 82 D CB -0.263 40.457 40.800 -0.134 0.000 0.853 82 D HN -0.012 nan 8.370 nan 0.000 0.396 83 I N 2.158 122.664 120.570 -0.106 0.000 2.321 83 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 83 I C 0.651 176.746 176.117 -0.037 0.000 0.998 83 I CA -0.615 60.671 61.300 -0.023 0.000 1.227 83 I CB 0.694 38.729 38.000 0.058 0.000 1.368 83 I HN 0.107 nan 8.210 nan 0.000 0.466 84 Y N 6.773 127.070 120.300 -0.005 0.000 2.724 84 Y HA -0.011 4.538 4.550 -0.000 0.000 0.354 84 Y C 1.426 177.198 175.900 -0.214 0.000 1.270 84 Y CA -0.345 57.653 58.100 -0.170 0.000 1.902 84 Y CB -0.761 37.568 38.460 -0.219 0.000 1.981 84 Y HN 0.508 nan 8.280 nan 0.000 0.428 85 Y N -1.047 119.302 120.300 0.082 0.000 2.365 85 Y HA -0.232 4.318 4.550 -0.001 0.000 0.287 85 Y C 1.897 177.843 175.900 0.077 0.000 1.162 85 Y CA 0.784 58.956 58.100 0.120 0.000 1.260 85 Y CB -0.761 37.698 38.460 -0.002 0.000 0.976 85 Y HN 0.317 nan 8.280 nan 0.000 0.548 86 A N 1.594 123.941 122.820 -0.789 0.000 1.978 86 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 86 A C 2.312 179.629 177.584 -0.445 0.000 1.170 86 A CA 1.590 53.307 52.037 -0.533 0.000 0.636 86 A CB -0.707 17.971 19.000 -0.537 0.000 0.810 86 A HN 0.585 nan 8.150 nan 0.000 0.448 87 R N -1.697 118.410 120.500 -0.654 0.000 2.117 87 R HA -0.216 4.123 4.340 -0.001 0.000 0.243 87 R C 1.783 177.119 176.300 -1.608 0.000 1.143 87 R CA 1.987 57.354 56.100 -1.221 0.000 0.968 87 R CB -0.521 28.799 30.300 -1.634 0.000 0.863 87 R HN 0.742 nan 8.270 nan 0.000 0.444 88 Y N -0.226 119.563 120.300 -0.852 0.000 2.373 88 Y HA -0.019 4.531 4.550 -0.001 0.000 0.293 88 Y C 2.445 178.164 175.900 -0.301 0.000 1.129 88 Y CA 0.689 58.456 58.100 -0.555 0.000 1.226 88 Y CB -0.282 38.003 38.460 -0.291 0.000 1.000 88 Y HN 0.095 nan 8.280 nan 0.000 0.549 89 A N 0.014 122.787 122.820 -0.079 0.000 1.898 89 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 89 A C 2.043 179.681 177.584 0.090 0.000 1.181 89 A CA 1.803 53.871 52.037 0.052 0.000 0.620 89 A CB -0.760 18.302 19.000 0.103 0.000 0.819 89 A HN 0.403 nan 8.150 nan 0.000 0.442 90 D N -0.709 119.660 120.400 -0.053 0.000 2.137 90 D HA -0.217 4.422 4.640 -0.001 0.000 0.193 90 D C 1.815 178.210 176.300 0.160 0.000 0.993 90 D CA 1.718 55.747 54.000 0.048 0.000 0.846 90 D CB -0.403 40.331 40.800 -0.110 0.000 0.990 90 D HN 0.530 nan 8.370 nan 0.000 0.448 91 W N 0.874 122.100 121.300 -0.123 0.000 2.308 91 W HA -0.168 4.491 4.660 -0.000 0.000 0.301 91 W C 2.401 178.798 176.519 -0.202 0.000 1.220 91 W CA 0.177 57.393 57.345 -0.215 0.000 1.240 91 W CB -1.676 27.575 29.460 -0.348 0.000 1.142 91 W HN 0.155 nan 8.180 nan 0.000 0.521 92 L N -0.637 120.548 121.223 -0.063 0.000 2.189 92 L HA -0.222 4.118 4.340 -0.001 0.000 0.214 92 L C 1.806 178.346 176.870 -0.550 0.000 1.097 92 L CA 2.005 56.618 54.840 -0.379 0.000 0.764 92 L CB -0.748 40.911 42.059 -0.665 0.000 0.900 92 L HN -0.125 nan 8.230 nan 0.000 0.436 93 F N -2.430 117.563 119.950 0.070 0.000 2.637 93 F HA 0.111 4.638 4.527 -0.001 0.000 0.284 93 F C 2.379 178.220 175.800 0.067 0.000 1.105 93 F CA 0.719 58.757 58.000 0.063 0.000 1.356 93 F CB -1.125 37.908 39.000 0.055 0.000 1.096 93 F HN 0.023 nan 8.300 nan 0.000 0.616 94 T N -2.002 112.694 114.554 0.236 0.000 2.701 94 T HA -0.186 4.163 4.350 -0.001 0.000 0.263 94 T C 2.144 176.891 174.700 0.077 0.000 1.040 94 T CA 1.889 64.082 62.100 0.155 0.000 1.147 94 T CB -1.309 67.653 68.868 0.157 0.000 0.865 94 T HN 0.332 nan 8.240 nan 0.000 0.426 95 T N 0.809 115.365 114.554 0.004 0.000 2.759 95 T HA -0.020 4.330 4.350 -0.001 0.000 0.269 95 T C -0.606 174.180 174.700 0.142 0.000 1.042 95 T CA 1.004 63.094 62.100 -0.017 0.000 1.140 95 T CB -1.663 67.062 68.868 -0.237 0.000 0.864 95 T HN 0.347 nan 8.240 nan 0.000 0.455 96 P HA 0.213 nan 4.420 nan 0.000 0.220 96 P C 1.660 179.032 177.300 0.121 0.000 1.152 96 P CA 0.463 63.634 63.100 0.119 0.000 0.812 96 P CB -0.161 31.593 31.700 0.089 0.000 0.792 97 L N -1.373 119.924 121.223 0.123 0.000 2.093 97 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 97 L C 2.102 179.030 176.870 0.096 0.000 1.085 97 L CA 0.951 55.859 54.840 0.114 0.000 0.755 97 L CB -0.820 41.314 42.059 0.124 0.000 0.904 97 L HN -0.024 nan 8.230 nan 0.000 0.435 98 L N -0.772 120.489 121.223 0.063 0.000 2.083 98 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 98 L C 2.422 179.299 176.870 0.011 0.000 1.083 98 L CA 1.569 56.375 54.840 -0.056 0.000 0.752 98 L CB -1.082 40.890 42.059 -0.144 0.000 0.899 98 L HN 0.228 nan 8.230 nan 0.000 0.433 99 L N -1.145 120.130 121.223 0.086 0.000 2.141 99 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 99 L C 2.409 179.346 176.870 0.112 0.000 1.094 99 L CA 1.129 56.020 54.840 0.086 0.000 0.763 99 L CB -1.281 40.851 42.059 0.122 0.000 0.908 99 L HN 0.190 nan 8.230 nan 0.000 0.437 100 L N -0.407 120.884 121.223 0.113 0.000 2.027 100 L HA -0.182 4.158 4.340 -0.001 0.000 0.206 100 L C 2.160 179.119 176.870 0.148 0.000 1.074 100 L CA 1.769 56.674 54.840 0.108 0.000 0.745 100 L CB -0.849 41.262 42.059 0.087 0.000 0.898 100 L HN 0.238 nan 8.230 nan 0.000 0.433 101 D N -0.465 120.050 120.400 0.192 0.000 2.158 101 D HA -0.212 4.428 4.640 -0.001 0.000 0.197 101 D C 2.244 178.755 176.300 0.351 0.000 0.995 101 D CA 1.706 55.893 54.000 0.310 0.000 0.846 101 D CB -0.063 40.963 40.800 0.376 0.000 0.941 101 D HN 0.400 nan 8.370 nan 0.000 0.456 102 L N 0.170 121.567 121.223 0.290 0.000 2.179 102 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 102 L C 2.502 179.604 176.870 0.387 0.000 1.096 102 L CA 0.736 55.778 54.840 0.336 0.000 0.779 102 L CB -0.247 41.929 42.059 0.194 0.000 0.922 102 L HN -0.065 nan 8.230 nan 0.000 0.443 103 A N -0.200 122.763 122.820 0.239 0.000 1.968 103 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 103 A C 2.127 179.789 177.584 0.129 0.000 1.169 103 A CA 1.045 53.179 52.037 0.161 0.000 0.638 103 A CB -0.322 18.740 19.000 0.102 0.000 0.812 103 A HN 0.225 nan 8.150 nan 0.000 0.446 104 L N -1.052 120.267 121.223 0.160 0.000 2.027 104 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 104 L C 2.354 179.353 176.870 0.215 0.000 1.074 104 L CA 1.370 56.282 54.840 0.121 0.000 0.745 104 L CB -0.837 41.228 42.059 0.012 0.000 0.898 104 L HN 0.390 nan 8.230 nan 0.000 0.433 105 L N -0.509 120.923 121.223 0.347 0.000 2.017 105 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 105 L C 2.410 179.310 176.870 0.051 0.000 1.073 105 L CA 2.025 57.027 54.840 0.269 0.000 0.745 105 L CB -0.858 41.389 42.059 0.313 0.000 0.894 105 L HN 0.226 nan 8.230 nan 0.000 0.432 106 A N -1.574 121.216 122.820 -0.051 0.000 2.119 106 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 106 A C 1.237 178.735 177.584 -0.144 0.000 1.153 106 A CA 0.738 52.575 52.037 -0.334 0.000 0.692 106 A CB -0.326 18.395 19.000 -0.465 0.000 0.799 106 A HN 0.407 nan 8.150 nan 0.000 0.458 107 K N -0.803 119.576 120.400 -0.035 0.000 3.244 107 K HA -0.121 4.198 4.320 -0.001 0.000 0.270 107 K C 0.039 176.618 176.600 -0.034 0.000 1.016 107 K CA 0.705 56.980 56.287 -0.020 0.000 0.754 107 K CB -2.527 29.959 32.500 -0.024 0.000 1.326 107 K HN 0.819 nan 8.250 nan 0.000 0.465 108 V N -1.695 118.206 119.914 -0.023 0.000 3.403 108 V HA 0.605 4.725 4.120 -0.001 0.000 0.305 108 V C 0.962 177.047 176.094 -0.015 0.000 1.060 108 V CA -0.155 62.132 62.300 -0.023 0.000 1.053 108 V CB 1.073 32.889 31.823 -0.011 0.000 1.198 108 V HN 0.382 nan 8.190 nan 0.000 0.447 109 D N 0.919 121.308 120.400 -0.018 0.000 2.447 109 D HA 0.186 4.825 4.640 -0.001 0.000 0.265 109 D C 1.258 177.549 176.300 -0.015 0.000 1.250 109 D CA -0.517 53.473 54.000 -0.018 0.000 1.046 109 D CB 0.273 41.060 40.800 -0.022 0.000 1.095 109 D HN 0.603 nan 8.370 nan 0.000 0.555 110 R N 0.193 120.684 120.500 -0.016 0.000 2.093 110 R HA -0.046 4.293 4.340 -0.001 0.000 0.224 110 R C 1.676 177.964 176.300 -0.020 0.000 1.101 110 R CA 0.927 57.020 56.100 -0.013 0.000 0.979 110 R CB -1.663 28.631 30.300 -0.011 0.000 0.877 110 R HN 0.372 nan 8.270 nan 0.000 0.441 111 V N 2.171 122.067 119.914 -0.030 0.000 2.287 111 V HA -0.240 3.880 4.120 -0.001 0.000 0.248 111 V C 2.381 178.436 176.094 -0.065 0.000 1.053 111 V CA 2.517 64.790 62.300 -0.045 0.000 1.027 111 V CB -1.078 30.715 31.823 -0.051 0.000 0.646 111 V HN 0.386 nan 8.190 nan 0.000 0.447 112 T N 0.414 114.928 114.554 -0.066 0.000 2.674 112 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 112 T C 1.881 176.558 174.700 -0.039 0.000 1.039 112 T CA 1.969 64.020 62.100 -0.082 0.000 1.150 112 T CB -0.367 68.470 68.868 -0.051 0.000 0.864 112 T HN 0.320 nan 8.240 nan 0.000 0.427 113 I N 1.372 121.937 120.570 -0.008 0.000 2.113 113 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 113 I C 2.908 179.034 176.117 0.015 0.000 1.064 113 I CA 1.615 62.926 61.300 0.017 0.000 1.320 113 I CB -0.887 37.124 38.000 0.019 0.000 1.028 113 I HN 0.367 nan 8.210 nan 0.000 0.406 114 G N -0.188 108.611 108.800 -0.002 0.000 2.476 114 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.218 114 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.218 114 G C 1.615 176.512 174.900 -0.005 0.000 1.164 114 G CA 1.572 46.671 45.100 -0.002 0.000 0.768 114 G HN 0.312 nan 8.290 nan 0.000 0.560 115 T N 1.419 115.952 114.554 -0.035 0.000 2.684 115 T HA -0.094 4.255 4.350 -0.001 0.000 0.267 115 T C 2.436 177.147 174.700 0.018 0.000 1.036 115 T CA 1.208 63.280 62.100 -0.047 0.000 1.148 115 T CB -0.276 68.497 68.868 -0.157 0.000 0.863 115 T HN 0.174 nan 8.240 nan 0.000 0.436 116 L N 0.009 121.255 121.223 0.038 0.000 1.971 116 L HA -0.142 4.197 4.340 -0.001 0.000 0.215 116 L C 2.454 179.389 176.870 0.109 0.000 1.072 116 L CA 1.266 56.166 54.840 0.101 0.000 0.758 116 L CB -0.654 41.462 42.059 0.096 0.000 0.889 116 L HN 0.197 nan 8.230 nan 0.000 0.433 117 I N 0.258 120.877 120.570 0.081 0.000 2.208 117 I HA -0.200 3.970 4.170 -0.001 0.000 0.245 117 I C 2.535 178.690 176.117 0.062 0.000 1.097 117 I CA 1.702 63.047 61.300 0.075 0.000 1.363 117 I CB -1.283 36.752 38.000 0.058 0.000 1.051 117 I HN 0.220 nan 8.210 nan 0.000 0.413 118 G N 0.125 108.954 108.800 0.049 0.000 2.587 118 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.217 118 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.217 118 G C 1.745 176.679 174.900 0.057 0.000 1.240 118 G CA 1.420 46.544 45.100 0.039 0.000 0.794 118 G HN 0.284 nan 8.290 nan 0.000 0.580 119 V N 1.474 121.431 119.914 0.073 0.000 2.392 119 V HA -0.190 3.929 4.120 -0.001 0.000 0.249 119 V C 2.400 178.579 176.094 0.141 0.000 1.059 119 V CA 2.392 64.753 62.300 0.102 0.000 1.051 119 V CB -0.639 31.258 31.823 0.122 0.000 0.658 119 V HN 0.560 nan 8.190 nan 0.000 0.455 120 D N 0.538 121.028 120.400 0.151 0.000 2.092 120 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 120 D C 2.147 178.500 176.300 0.089 0.000 0.994 120 D CA 1.660 55.755 54.000 0.160 0.000 0.828 120 D CB -0.214 40.693 40.800 0.179 0.000 0.963 120 D HN 0.354 nan 8.370 nan 0.000 0.450 121 A N 0.089 122.941 122.820 0.054 0.000 1.892 121 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 121 A C 2.256 179.854 177.584 0.023 0.000 1.188 121 A CA 1.662 53.702 52.037 0.005 0.000 0.631 121 A CB -1.137 17.854 19.000 -0.015 0.000 0.822 121 A HN 0.436 nan 8.150 nan 0.000 0.447 122 L N -0.736 120.524 121.223 0.062 0.000 2.079 122 L HA -0.169 4.170 4.340 -0.001 0.000 0.210 122 L C 2.503 179.448 176.870 0.124 0.000 1.081 122 L CA 2.492 57.390 54.840 0.098 0.000 0.752 122 L CB -0.331 41.816 42.059 0.146 0.000 0.896 122 L HN 0.587 nan 8.230 nan 0.000 0.433 123 M N -1.445 118.233 119.600 0.129 0.000 2.099 123 M HA -0.195 4.285 4.480 -0.001 0.000 0.262 123 M C 2.060 178.402 176.300 0.069 0.000 1.067 123 M CA 1.744 57.120 55.300 0.126 0.000 1.124 123 M CB -0.098 32.584 32.600 0.138 0.000 1.353 123 M HN 0.227 nan 8.290 nan 0.000 0.410 124 I N 0.498 121.106 120.570 0.063 0.000 2.099 124 I HA -0.229 3.940 4.170 -0.001 0.000 0.239 124 I C 2.515 178.668 176.117 0.060 0.000 1.066 124 I CA 1.255 62.622 61.300 0.112 0.000 1.324 124 I CB -1.629 36.418 38.000 0.079 0.000 1.037 124 I HN 0.211 nan 8.210 nan 0.000 0.401 125 V N 1.226 121.119 119.914 -0.035 0.000 2.332 125 V HA -0.267 3.853 4.120 -0.001 0.000 0.248 125 V C 2.686 178.624 176.094 -0.259 0.000 1.055 125 V CA 2.343 64.558 62.300 -0.142 0.000 1.038 125 V CB -1.633 30.110 31.823 -0.135 0.000 0.651 125 V HN 0.600 nan 8.190 nan 0.000 0.450 126 T N -1.169 113.267 114.554 -0.197 0.000 2.867 126 T HA -0.069 4.281 4.350 -0.001 0.000 0.268 126 T C 1.987 176.527 174.700 -0.266 0.000 1.057 126 T CA 1.366 63.290 62.100 -0.294 0.000 1.136 126 T CB -0.755 68.079 68.868 -0.057 0.000 0.874 126 T HN 0.482 nan 8.240 nan 0.000 0.466 127 G N 1.808 110.519 108.800 -0.148 0.000 2.418 127 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.217 127 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.217 127 G C 1.460 176.143 174.900 -0.361 0.000 1.158 127 G CA 0.973 45.988 45.100 -0.141 0.000 0.771 127 G HN 0.531 nan 8.290 nan 0.000 0.545 128 L N 0.670 121.497 121.223 -0.661 0.000 2.093 128 L HA 0.104 4.444 4.340 -0.001 0.000 0.208 128 L C 2.566 179.049 176.870 -0.644 0.000 1.085 128 L CA 1.309 55.497 54.840 -1.088 0.000 0.755 128 L CB -0.384 41.203 42.059 -0.785 0.000 0.904 128 L HN 0.269 nan 8.230 nan 0.000 0.435 129 I N 0.087 120.265 120.570 -0.654 0.000 2.179 129 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 129 I C 2.560 178.287 176.117 -0.650 0.000 1.088 129 I CA 1.399 62.215 61.300 -0.807 0.000 1.357 129 I CB -1.331 35.775 38.000 -1.490 0.000 1.051 129 I HN 0.446 nan 8.210 nan 0.000 0.409 130 G N 0.554 109.063 108.800 -0.484 0.000 2.422 130 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 130 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 130 G C 1.836 176.887 174.900 0.252 0.000 1.146 130 G CA 0.789 45.922 45.100 0.054 0.000 0.769 130 G HN 0.503 nan 8.290 nan 0.000 0.547 131 A N 0.202 123.170 122.820 0.248 0.000 2.070 131 A HA 0.180 4.499 4.320 -0.001 0.000 0.220 131 A C 2.229 179.833 177.584 0.033 0.000 1.159 131 A CA 1.028 53.217 52.037 0.254 0.000 0.656 131 A CB -0.206 18.914 19.000 0.200 0.000 0.800 131 A HN 0.392 nan 8.150 nan 0.000 0.453 132 L N -0.575 120.605 121.223 -0.072 0.000 2.554 132 L HA 0.110 4.450 4.340 -0.001 0.000 0.225 132 L C 0.486 177.317 176.870 -0.065 0.000 1.104 132 L CA -0.303 54.480 54.840 -0.095 0.000 0.866 132 L CB -0.053 41.906 42.059 -0.166 0.000 1.047 132 L HN 0.074 nan 8.230 nan 0.000 0.468 133 S N 0.919 116.601 115.700 -0.031 0.000 2.546 133 S HA -0.060 4.410 4.470 -0.001 0.000 0.290 133 S C 1.099 175.708 174.600 0.016 0.000 1.290 133 S CA 0.140 58.357 58.200 0.028 0.000 1.069 133 S CB 1.079 64.363 63.200 0.140 0.000 0.846 133 S HN 0.229 nan 8.310 nan 0.000 0.495 134 K N 1.571 121.981 120.400 0.017 0.000 2.404 134 K HA 0.085 4.404 4.320 -0.001 0.000 0.194 134 K C 0.045 176.654 176.600 0.015 0.000 1.023 134 K CA 0.469 56.759 56.287 0.005 0.000 1.094 134 K CB 0.346 32.847 32.500 0.002 0.000 0.841 134 K HN 0.507 nan 8.250 nan 0.000 0.523 135 T N 1.477 116.052 114.554 0.035 0.000 2.841 135 T HA 0.222 4.571 4.350 -0.001 0.000 0.283 135 T C -2.182 172.533 174.700 0.026 0.000 1.000 135 T CA -1.963 60.161 62.100 0.041 0.000 0.977 135 T CB 1.874 70.780 68.868 0.062 0.000 0.979 135 T HN -0.051 nan 8.240 nan 0.000 0.446 136 P HA -0.100 nan 4.420 nan 0.000 0.215 136 P C 1.750 179.099 177.300 0.081 0.000 1.157 136 P CA 0.727 63.814 63.100 -0.022 0.000 0.863 136 P CB 0.142 31.926 31.700 0.141 0.000 0.787 137 L N -0.001 121.319 121.223 0.162 0.000 2.043 137 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 137 L C 2.463 179.428 176.870 0.158 0.000 1.075 137 L CA 2.430 57.381 54.840 0.184 0.000 0.752 137 L CB -1.440 40.690 42.059 0.119 0.000 0.891 137 L HN -0.055 nan 8.230 nan 0.000 0.432 138 A N -0.444 122.457 122.820 0.134 0.000 1.854 138 A HA -0.147 4.173 4.320 -0.001 0.000 0.214 138 A C 2.349 180.126 177.584 0.321 0.000 1.192 138 A CA 1.451 53.607 52.037 0.199 0.000 0.611 138 A CB -0.547 18.604 19.000 0.252 0.000 0.832 138 A HN 0.485 nan 8.150 nan 0.000 0.442 139 R N -1.550 119.063 120.500 0.188 0.000 2.117 139 R HA -0.206 4.134 4.340 -0.001 0.000 0.243 139 R C 1.987 178.450 176.300 0.273 0.000 1.143 139 R CA 2.045 58.263 56.100 0.197 0.000 0.968 139 R CB -0.543 29.687 30.300 -0.117 0.000 0.863 139 R HN 0.753 nan 8.270 nan 0.000 0.444 140 Y N -0.659 119.875 120.300 0.389 0.000 2.231 140 Y HA -0.141 4.409 4.550 -0.001 0.000 0.294 140 Y C 2.926 179.052 175.900 0.377 0.000 1.120 140 Y CA 1.143 59.477 58.100 0.389 0.000 1.141 140 Y CB -0.425 38.175 38.460 0.233 0.000 1.022 140 Y HN 0.041 nan 8.280 nan 0.000 0.523 141 T N -0.455 114.308 114.554 0.348 0.000 2.720 141 T HA -0.265 4.085 4.350 -0.001 0.000 0.268 141 T C 1.460 176.254 174.700 0.157 0.000 1.037 141 T CA 1.975 64.173 62.100 0.164 0.000 1.144 141 T CB -0.463 68.372 68.868 -0.056 0.000 0.864 141 T HN 0.506 nan 8.240 nan 0.000 0.444 142 W N -0.452 120.989 121.300 0.236 0.000 2.374 142 W HA 0.062 4.722 4.660 -0.001 0.000 0.288 142 W C 2.116 178.717 176.519 0.137 0.000 1.218 142 W CA 0.169 57.595 57.345 0.134 0.000 1.245 142 W CB -0.404 29.077 29.460 0.036 0.000 1.126 142 W HN 0.434 nan 8.180 nan 0.000 0.545 143 W N 0.398 121.845 121.300 0.244 0.000 2.354 143 W HA -0.209 4.451 4.660 -0.001 0.000 0.315 143 W C 2.247 178.862 176.519 0.159 0.000 1.206 143 W CA 1.826 59.207 57.345 0.060 0.000 1.290 143 W CB -0.887 28.723 29.460 0.251 0.000 1.152 143 W HN -0.198 nan 8.180 nan 0.000 0.489 144 L N -0.261 121.172 121.223 0.349 0.000 2.079 144 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 144 L C 2.573 179.468 176.870 0.043 0.000 1.081 144 L CA 1.768 56.673 54.840 0.109 0.000 0.752 144 L CB -0.753 41.466 42.059 0.267 0.000 0.896 144 L HN 0.127 nan 8.230 nan 0.000 0.433 145 F N -0.657 119.295 119.950 0.002 0.000 2.075 145 F HA -0.320 4.207 4.527 -0.001 0.000 0.297 145 F C 2.864 178.674 175.800 0.018 0.000 1.113 145 F CA 1.849 59.860 58.000 0.019 0.000 1.218 145 F CB -0.158 38.880 39.000 0.064 0.000 0.984 145 F HN 0.079 nan 8.300 nan 0.000 0.472 146 S N -0.890 115.021 115.700 0.351 0.000 2.399 146 S HA -0.174 4.296 4.470 -0.001 0.000 0.231 146 S C 1.873 176.470 174.600 -0.004 0.000 1.022 146 S CA 1.868 60.162 58.200 0.156 0.000 0.983 146 S CB -0.577 62.613 63.200 -0.018 0.000 0.803 146 S HN 0.515 nan 8.310 nan 0.000 0.480 147 T N 2.849 117.275 114.554 -0.214 0.000 2.737 147 T HA 0.020 4.370 4.350 -0.001 0.000 0.265 147 T C 1.697 176.384 174.700 -0.022 0.000 1.038 147 T CA 1.193 63.142 62.100 -0.251 0.000 1.144 147 T CB -0.269 68.200 68.868 -0.665 0.000 0.866 147 T HN 0.325 nan 8.240 nan 0.000 0.434 148 I N 1.987 122.535 120.570 -0.036 0.000 2.335 148 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 148 I C 2.772 178.994 176.117 0.176 0.000 1.129 148 I CA 0.831 62.143 61.300 0.021 0.000 1.402 148 I CB -1.711 36.272 38.000 -0.029 0.000 1.069 148 I HN 0.189 nan 8.210 nan 0.000 0.424 149 A N 0.610 123.542 122.820 0.187 0.000 1.872 149 A HA -0.222 4.097 4.320 -0.001 0.000 0.214 149 A C 2.259 180.035 177.584 0.319 0.000 1.187 149 A CA 1.030 53.224 52.037 0.262 0.000 0.614 149 A CB -1.032 18.109 19.000 0.234 0.000 0.826 149 A HN 0.338 nan 8.150 nan 0.000 0.442 150 F N 0.980 120.993 119.950 0.105 0.000 2.126 150 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 150 F C 1.845 177.708 175.800 0.105 0.000 1.096 150 F CA 1.538 59.605 58.000 0.112 0.000 1.255 150 F CB -0.501 38.528 39.000 0.048 0.000 0.997 150 F HN 0.141 nan 8.300 nan 0.000 0.479 151 L N -1.341 119.804 121.223 -0.129 0.000 2.046 151 L HA -0.239 4.101 4.340 -0.001 0.000 0.208 151 L C 2.523 179.236 176.870 -0.261 0.000 1.077 151 L CA 1.398 56.044 54.840 -0.323 0.000 0.747 151 L CB -0.931 40.960 42.059 -0.279 0.000 0.896 151 L HN 0.086 nan 8.230 nan 0.000 0.432 152 F N -0.530 119.357 119.950 -0.105 0.000 2.134 152 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 152 F C 2.399 178.214 175.800 0.024 0.000 1.097 152 F CA 1.407 59.354 58.000 -0.089 0.000 1.264 152 F CB -0.445 38.561 39.000 0.010 0.000 1.001 152 F HN -0.217 nan 8.300 nan 0.000 0.479 153 V N 0.299 120.374 119.914 0.267 0.000 2.255 153 V HA -0.327 3.792 4.120 -0.001 0.000 0.247 153 V C 2.379 178.508 176.094 0.059 0.000 1.051 153 V CA 1.723 64.165 62.300 0.236 0.000 1.018 153 V CB -0.814 31.171 31.823 0.270 0.000 0.641 153 V HN 0.309 nan 8.190 nan 0.000 0.445 154 L N -1.197 119.931 121.223 -0.159 0.000 1.990 154 L HA -0.281 4.059 4.340 -0.001 0.000 0.213 154 L C 2.531 179.308 176.870 -0.155 0.000 1.072 154 L CA 2.547 57.232 54.840 -0.259 0.000 0.755 154 L CB -0.737 41.041 42.059 -0.469 0.000 0.889 154 L HN 0.445 nan 8.230 nan 0.000 0.432 155 Y N -0.179 119.949 120.300 -0.287 0.000 2.081 155 Y HA -0.363 4.187 4.550 -0.000 0.000 0.280 155 Y C 2.430 178.188 175.900 -0.237 0.000 1.163 155 Y CA 1.989 59.890 58.100 -0.333 0.000 1.135 155 Y CB -0.501 37.633 38.460 -0.544 0.000 0.970 155 Y HN 0.091 nan 8.280 nan 0.000 0.498 156 Y N -1.219 119.169 120.300 0.146 0.000 2.373 156 Y HA -0.114 4.435 4.550 -0.001 0.000 0.293 156 Y C 2.140 178.030 175.900 -0.017 0.000 1.129 156 Y CA 0.796 58.941 58.100 0.075 0.000 1.226 156 Y CB -0.668 37.900 38.460 0.179 0.000 1.000 156 Y HN 0.223 nan 8.280 nan 0.000 0.549 157 L N -0.615 120.665 121.223 0.095 0.000 2.156 157 L HA -0.086 4.254 4.340 -0.001 0.000 0.208 157 L C 1.757 178.626 176.870 -0.003 0.000 1.095 157 L CA 1.583 56.445 54.840 0.037 0.000 0.770 157 L CB -0.508 41.508 42.059 -0.072 0.000 0.914 157 L HN 0.182 nan 8.230 nan 0.000 0.439 158 L N -1.965 119.195 121.223 -0.105 0.000 2.307 158 L HA -0.012 4.327 4.340 -0.001 0.000 0.211 158 L C 2.096 178.874 176.870 -0.154 0.000 1.099 158 L CA 1.090 55.849 54.840 -0.134 0.000 0.816 158 L CB -0.692 41.246 42.059 -0.202 0.000 0.952 158 L HN 0.392 nan 8.230 nan 0.000 0.455 159 T N -4.975 109.442 114.554 -0.228 0.000 3.146 159 T HA 0.068 4.418 4.350 -0.001 0.000 0.235 159 T C 1.959 176.625 174.700 -0.056 0.000 0.985 159 T CA 0.631 62.605 62.100 -0.210 0.000 1.265 159 T CB -0.291 68.316 68.868 -0.435 0.000 0.946 159 T HN 0.012 nan 8.240 nan 0.000 0.418 160 S N 2.239 117.956 115.700 0.028 0.000 2.344 160 S HA 0.035 4.505 4.470 -0.001 0.000 0.217 160 S C 2.151 176.767 174.600 0.027 0.000 1.033 160 S CA 1.117 59.354 58.200 0.061 0.000 1.017 160 S CB -0.727 62.548 63.200 0.126 0.000 0.941 160 S HN 0.245 nan 8.310 nan 0.000 0.430 161 L N 1.600 122.868 121.223 0.075 0.000 2.042 161 L HA -0.095 4.245 4.340 -0.001 0.000 0.210 161 L C 2.619 179.474 176.870 -0.025 0.000 1.076 161 L CA 1.699 56.588 54.840 0.082 0.000 0.749 161 L CB -1.294 40.946 42.059 0.302 0.000 0.893 161 L HN 0.370 nan 8.230 nan 0.000 0.432 162 R N 0.157 120.731 120.500 0.123 0.000 2.081 162 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 162 R C 2.586 178.859 176.300 -0.046 0.000 1.131 162 R CA 1.916 58.096 56.100 0.133 0.000 0.960 162 R CB 0.029 30.409 30.300 0.133 0.000 0.856 162 R HN 0.499 nan 8.270 nan 0.000 0.436 163 S N 0.035 115.705 115.700 -0.050 0.000 2.371 163 S HA -0.001 4.468 4.470 -0.001 0.000 0.224 163 S C 2.211 176.754 174.600 -0.094 0.000 1.029 163 S CA 0.688 58.851 58.200 -0.061 0.000 0.978 163 S CB -0.240 62.935 63.200 -0.042 0.000 0.833 163 S HN 0.441 nan 8.310 nan 0.000 0.466 164 A N 2.516 125.269 122.820 -0.112 0.000 1.865 164 A HA 0.216 4.536 4.320 -0.001 0.000 0.217 164 A C 2.576 180.044 177.584 -0.194 0.000 1.191 164 A CA 2.016 53.977 52.037 -0.128 0.000 0.623 164 A CB -1.620 17.311 19.000 -0.116 0.000 0.826 164 A HN 0.965 nan 8.150 nan 0.000 0.444 165 A N -0.333 122.278 122.820 -0.348 0.000 2.019 165 A HA 0.189 4.508 4.320 -0.001 0.000 0.219 165 A C 2.322 179.753 177.584 -0.254 0.000 1.164 165 A CA 1.781 53.552 52.037 -0.444 0.000 0.644 165 A CB -0.871 17.505 19.000 -1.039 0.000 0.805 165 A HN 1.174 nan 8.150 nan 0.000 0.449 166 A N -0.343 122.368 122.820 -0.182 0.000 2.178 166 A HA -0.104 4.216 4.320 -0.001 0.000 0.218 166 A C 1.895 179.432 177.584 -0.080 0.000 1.157 166 A CA 1.497 53.474 52.037 -0.100 0.000 0.689 166 A CB -0.330 18.629 19.000 -0.068 0.000 0.787 166 A HN 0.574 nan 8.150 nan 0.000 0.465 167 K N -0.751 119.594 120.400 -0.091 0.000 2.379 167 K HA 0.096 4.416 4.320 -0.001 0.000 0.194 167 K C 0.702 177.264 176.600 -0.063 0.000 1.031 167 K CA -0.196 56.051 56.287 -0.066 0.000 1.037 167 K CB 0.250 32.712 32.500 -0.062 0.000 0.824 167 K HN 0.290 nan 8.250 nan 0.000 0.516 168 R N 1.403 121.854 120.500 -0.082 0.000 2.668 168 R HA 0.096 4.435 4.340 -0.001 0.000 0.268 168 R C 1.041 177.313 176.300 -0.047 0.000 1.232 168 R CA 0.119 56.180 56.100 -0.066 0.000 1.166 168 R CB 0.233 30.481 30.300 -0.087 0.000 1.179 168 R HN 0.122 nan 8.270 nan 0.000 0.606 169 S N -0.213 115.466 115.700 -0.035 0.000 2.634 169 S HA 0.003 4.473 4.470 -0.001 0.000 0.254 169 S C 1.059 175.644 174.600 -0.026 0.000 1.299 169 S CA -0.324 57.860 58.200 -0.026 0.000 0.974 169 S CB 0.445 63.633 63.200 -0.020 0.000 1.001 169 S HN 0.502 nan 8.310 nan 0.000 0.584 170 E N -0.018 120.170 120.200 -0.020 0.000 2.158 170 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 170 E C 1.576 178.168 176.600 -0.015 0.000 0.982 170 E CA 0.815 57.205 56.400 -0.016 0.000 0.823 170 E CB -0.164 29.528 29.700 -0.014 0.000 0.766 170 E HN 0.725 nan 8.360 nan 0.000 0.468 171 E N 0.790 120.979 120.200 -0.018 0.000 2.427 171 E HA -0.062 4.288 4.350 -0.001 0.000 0.196 171 E C 1.605 178.190 176.600 -0.025 0.000 1.028 171 E CA 0.260 56.646 56.400 -0.023 0.000 0.864 171 E CB 0.286 29.969 29.700 -0.027 0.000 0.813 171 E HN 0.013 nan 8.360 nan 0.000 0.514 172 V N 0.536 120.438 119.914 -0.019 0.000 2.436 172 V HA -0.113 4.006 4.120 -0.001 0.000 0.240 172 V C 2.284 178.394 176.094 0.026 0.000 1.040 172 V CA 1.555 63.849 62.300 -0.011 0.000 1.052 172 V CB -0.426 31.381 31.823 -0.026 0.000 0.707 172 V HN 0.309 nan 8.190 nan 0.000 0.469 173 R N 0.849 121.351 120.500 0.004 0.000 2.091 173 R HA -0.167 4.173 4.340 -0.001 0.000 0.238 173 R C 2.397 178.756 176.300 0.098 0.000 1.136 173 R CA 2.019 58.142 56.100 0.039 0.000 0.959 173 R CB -1.052 29.247 30.300 -0.002 0.000 0.856 173 R HN 0.401 nan 8.270 nan 0.000 0.437 174 S N 0.069 115.793 115.700 0.041 0.000 2.354 174 S HA -0.181 4.289 4.470 -0.001 0.000 0.219 174 S C 1.867 176.476 174.600 0.014 0.000 1.035 174 S CA 1.994 60.207 58.200 0.022 0.000 1.037 174 S CB -0.663 62.534 63.200 -0.004 0.000 0.956 174 S HN 0.552 nan 8.310 nan 0.000 0.428 175 T N 1.776 116.325 114.554 -0.008 0.000 2.607 175 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 175 T C 1.379 176.054 174.700 -0.041 0.000 1.049 175 T CA 1.823 63.888 62.100 -0.058 0.000 1.162 175 T CB -0.838 67.972 68.868 -0.097 0.000 0.863 175 T HN 0.502 nan 8.240 nan 0.000 0.424 176 F N 2.292 122.177 119.950 -0.108 0.000 2.063 176 F HA -0.254 4.273 4.527 -0.001 0.000 0.298 176 F C 2.059 177.819 175.800 -0.068 0.000 1.109 176 F CA 1.871 59.822 58.000 -0.081 0.000 1.212 176 F CB -0.719 38.251 39.000 -0.050 0.000 0.973 176 F HN 0.214 nan 8.300 nan 0.000 0.480 177 N N -1.194 117.544 118.700 0.063 0.000 2.272 177 N HA -0.174 4.566 4.740 -0.001 0.000 0.185 177 N C 1.527 176.959 175.510 -0.131 0.000 1.014 177 N CA 1.517 54.543 53.050 -0.041 0.000 0.870 177 N CB -0.179 38.342 38.487 0.057 0.000 0.975 177 N HN 0.349 nan 8.380 nan 0.000 0.433 178 T N 0.954 115.431 114.554 -0.128 0.000 2.851 178 T HA 0.028 4.378 4.350 -0.001 0.000 0.262 178 T C 1.963 176.561 174.700 -0.169 0.000 1.043 178 T CA 0.592 62.618 62.100 -0.124 0.000 1.140 178 T CB -0.079 68.722 68.868 -0.111 0.000 0.872 178 T HN 0.129 nan 8.240 nan 0.000 0.446 179 L N 0.737 121.797 121.223 -0.272 0.000 2.056 179 L HA -0.076 4.264 4.340 -0.001 0.000 0.207 179 L C 2.879 179.685 176.870 -0.107 0.000 1.078 179 L CA 1.113 55.775 54.840 -0.297 0.000 0.749 179 L CB -0.986 40.755 42.059 -0.532 0.000 0.901 179 L HN 0.255 nan 8.230 nan 0.000 0.433 180 T N -0.185 114.159 114.554 -0.351 0.000 2.812 180 T HA -0.085 4.265 4.350 -0.001 0.000 0.264 180 T C 2.035 176.602 174.700 -0.223 0.000 1.042 180 T CA 1.186 63.057 62.100 -0.382 0.000 1.140 180 T CB -0.150 68.335 68.868 -0.639 0.000 0.870 180 T HN 0.414 nan 8.240 nan 0.000 0.445 181 A N 1.461 124.182 122.820 -0.165 0.000 1.873 181 A HA 0.009 4.329 4.320 -0.001 0.000 0.215 181 A C 2.228 179.789 177.584 -0.040 0.000 1.186 181 A CA 1.223 53.207 52.037 -0.089 0.000 0.616 181 A CB -0.859 18.102 19.000 -0.065 0.000 0.823 181 A HN 0.406 nan 8.150 nan 0.000 0.442 182 L N -0.128 121.087 121.223 -0.014 0.000 2.079 182 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 182 L C 2.326 179.261 176.870 0.107 0.000 1.081 182 L CA 1.952 56.834 54.840 0.071 0.000 0.752 182 L CB -0.412 41.717 42.059 0.116 0.000 0.896 182 L HN 0.151 nan 8.230 nan 0.000 0.433 183 V N -0.333 119.588 119.914 0.012 0.000 2.346 183 V HA -0.167 3.953 4.120 -0.001 0.000 0.244 183 V C 2.751 178.699 176.094 -0.243 0.000 1.037 183 V CA 1.362 63.527 62.300 -0.226 0.000 1.029 183 V CB -1.010 30.444 31.823 -0.614 0.000 0.663 183 V HN 0.584 nan 8.190 nan 0.000 0.454 184 A N -0.634 122.077 122.820 -0.183 0.000 1.986 184 A HA -0.198 4.122 4.320 -0.001 0.000 0.220 184 A C 2.418 180.067 177.584 0.109 0.000 1.171 184 A CA 2.349 54.344 52.037 -0.070 0.000 0.640 184 A CB -0.550 18.392 19.000 -0.097 0.000 0.811 184 A HN 0.378 nan 8.150 nan 0.000 0.451 185 V N -1.191 118.791 119.914 0.113 0.000 2.492 185 V HA -0.023 4.097 4.120 -0.001 0.000 0.241 185 V C 2.236 178.467 176.094 0.228 0.000 1.041 185 V CA 1.473 63.865 62.300 0.152 0.000 1.057 185 V CB -0.298 31.579 31.823 0.091 0.000 0.711 185 V HN 0.393 nan 8.190 nan 0.000 0.468 186 L N -0.593 120.790 121.223 0.267 0.000 2.079 186 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 186 L C 2.184 179.343 176.870 0.482 0.000 1.081 186 L CA 2.226 57.259 54.840 0.321 0.000 0.752 186 L CB -0.948 41.330 42.059 0.365 0.000 0.896 186 L HN 0.470 nan 8.230 nan 0.000 0.433 187 W N -0.145 121.283 121.300 0.213 0.000 2.354 187 W HA -0.145 4.515 4.660 -0.000 0.000 0.315 187 W C 2.745 179.343 176.519 0.131 0.000 1.206 187 W CA 1.614 59.063 57.345 0.174 0.000 1.290 187 W CB -1.612 27.976 29.460 0.212 0.000 1.152 187 W HN 0.032 nan 8.180 nan 0.000 0.489 188 T N 0.364 115.261 114.554 0.572 0.000 2.802 188 T HA -0.227 4.123 4.350 -0.001 0.000 0.269 188 T C 1.842 176.695 174.700 0.255 0.000 1.062 188 T CA 1.811 64.194 62.100 0.470 0.000 1.133 188 T CB -0.660 68.453 68.868 0.409 0.000 0.852 188 T HN 0.198 nan 8.240 nan 0.000 0.485 189 A N -0.169 122.769 122.820 0.198 0.000 2.066 189 A HA 0.034 4.354 4.320 -0.001 0.000 0.218 189 A C 1.880 179.461 177.584 -0.005 0.000 1.157 189 A CA 0.833 52.907 52.037 0.063 0.000 0.670 189 A CB -0.686 18.297 19.000 -0.027 0.000 0.804 189 A HN 0.534 nan 8.150 nan 0.000 0.453 190 Y N 0.716 120.987 120.300 -0.049 0.000 2.133 190 Y HA -0.112 4.438 4.550 -0.001 0.000 0.287 190 Y C 0.051 176.056 175.900 0.176 0.000 1.134 190 Y CA 2.112 60.208 58.100 -0.007 0.000 1.133 190 Y CB -1.280 37.008 38.460 -0.285 0.000 0.987 190 Y HN 0.299 nan 8.280 nan 0.000 0.502 191 P HA -0.182 nan 4.420 nan 0.000 0.215 191 P C 1.522 179.207 177.300 0.642 0.000 1.153 191 P CA 1.810 65.207 63.100 0.495 0.000 0.853 191 P CB -0.117 31.755 31.700 0.286 0.000 0.788 192 I N -0.622 120.191 120.570 0.403 0.000 2.127 192 I HA -0.252 3.918 4.170 -0.001 0.000 0.241 192 I C 2.530 178.766 176.117 0.197 0.000 1.075 192 I CA 1.202 62.671 61.300 0.281 0.000 1.334 192 I CB -0.951 37.147 38.000 0.164 0.000 1.040 192 I HN -0.087 nan 8.210 nan 0.000 0.405 193 L N -0.076 121.211 121.223 0.106 0.000 2.187 193 L HA -0.210 4.130 4.340 -0.001 0.000 0.213 193 L C 2.068 179.025 176.870 0.145 0.000 1.100 193 L CA 1.665 56.484 54.840 -0.034 0.000 0.765 193 L CB -0.717 41.108 42.059 -0.389 0.000 0.904 193 L HN 0.317 nan 8.230 nan 0.000 0.437 194 W N -0.019 121.408 121.300 0.213 0.000 2.381 194 W HA -0.155 4.504 4.660 -0.001 0.000 0.321 194 W C 2.470 179.108 176.519 0.198 0.000 1.196 194 W CA 1.998 59.548 57.345 0.342 0.000 1.304 194 W CB -0.233 29.542 29.460 0.524 0.000 1.166 194 W HN 0.112 nan 8.180 nan 0.000 0.473 195 I N 1.139 122.000 120.570 0.485 0.000 2.916 195 I HA -0.179 3.991 4.170 -0.001 0.000 0.267 195 I C 1.508 177.625 176.117 -0.001 0.000 1.263 195 I CA 1.456 62.823 61.300 0.110 0.000 1.471 195 I CB -0.120 37.620 38.000 -0.434 0.000 1.089 195 I HN 0.037 nan 8.210 nan 0.000 0.468 196 V N -2.637 117.287 119.914 0.016 0.000 3.578 196 V HA 0.476 4.596 4.120 -0.001 0.000 0.290 196 V C 1.150 177.223 176.094 -0.034 0.000 1.376 196 V CA 0.225 62.514 62.300 -0.019 0.000 1.083 196 V CB -0.772 31.041 31.823 -0.017 0.000 0.911 196 V HN 0.203 nan 8.190 nan 0.000 0.433 197 G N 1.326 110.096 108.800 -0.050 0.000 2.574 197 G HA2 0.330 4.290 3.960 -0.001 0.000 0.248 197 G HA3 0.330 4.290 3.960 -0.001 0.000 0.248 197 G C 1.028 175.868 174.900 -0.100 0.000 1.422 197 G CA 0.582 45.643 45.100 -0.064 0.000 1.051 197 G HN 0.477 nan 8.290 nan 0.000 0.560 198 T N -2.440 112.065 114.554 -0.083 0.000 3.072 198 T HA 0.033 4.383 4.350 -0.001 0.000 0.266 198 T C 1.495 176.081 174.700 -0.190 0.000 1.127 198 T CA 1.593 63.641 62.100 -0.087 0.000 1.107 198 T CB 0.010 68.866 68.868 -0.020 0.000 0.910 198 T HN 0.440 nan 8.240 nan 0.000 0.513 199 E N 0.648 120.621 120.200 -0.378 0.000 2.400 199 E HA 0.355 4.705 4.350 -0.001 0.000 0.195 199 E C 1.527 177.670 176.600 -0.762 0.000 1.012 199 E CA 0.387 56.370 56.400 -0.695 0.000 0.875 199 E CB 0.229 29.114 29.700 -1.358 0.000 0.859 199 E HN 0.656 nan 8.360 nan 0.000 0.498 200 G N -0.025 108.501 108.800 -0.456 0.000 3.387 200 G HA2 0.407 4.366 3.960 -0.001 0.000 0.194 200 G HA3 0.407 4.366 3.960 -0.001 0.000 0.194 200 G C 1.093 176.016 174.900 0.039 0.000 1.417 200 G CA 0.011 45.026 45.100 -0.142 0.000 0.777 200 G HN 0.139 nan 8.290 nan 0.000 0.721 201 A N -1.033 121.842 122.820 0.092 0.000 1.917 201 A HA 0.307 4.627 4.320 -0.001 0.000 0.219 201 A C 2.188 179.780 177.584 0.013 0.000 1.182 201 A CA 2.612 54.683 52.037 0.058 0.000 0.633 201 A CB -1.040 17.958 19.000 -0.003 0.000 0.819 201 A HN 2.404 nan 8.150 nan 0.000 0.448 202 G N -2.455 106.333 108.800 -0.019 0.000 2.159 202 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.227 202 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.227 202 G C 1.145 176.036 174.900 -0.016 0.000 0.986 202 G CA 0.846 45.931 45.100 -0.024 0.000 0.651 202 G HN 1.674 nan 8.290 nan 0.000 0.523 203 V N -1.913 117.990 119.914 -0.017 0.000 2.594 203 V HA 0.235 4.354 4.120 -0.001 0.000 0.253 203 V C 1.378 177.463 176.094 -0.016 0.000 1.069 203 V CA 1.458 63.749 62.300 -0.015 0.000 1.082 203 V CB -0.299 31.513 31.823 -0.019 0.000 0.680 203 V HN 0.603 nan 8.190 nan 0.000 0.469 204 V N 1.897 121.798 119.914 -0.021 0.000 2.407 204 V HA 0.734 4.853 4.120 -0.001 0.000 0.278 204 V C 1.122 177.213 176.094 -0.005 0.000 1.037 204 V CA 0.027 62.314 62.300 -0.021 0.000 0.900 204 V CB 0.487 32.285 31.823 -0.043 0.000 0.983 204 V HN 0.502 nan 8.190 nan 0.000 0.459 205 G N 2.490 111.296 108.800 0.010 0.000 2.569 205 G HA2 0.303 4.263 3.960 -0.001 0.000 0.249 205 G HA3 0.303 4.263 3.960 -0.001 0.000 0.249 205 G C 0.902 175.836 174.900 0.058 0.000 1.216 205 G CA -0.429 44.691 45.100 0.034 0.000 0.845 205 G HN 0.788 nan 8.290 nan 0.000 0.568 206 L N 1.450 122.724 121.223 0.084 0.000 2.013 206 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 206 L C 2.867 179.836 176.870 0.166 0.000 1.073 206 L CA 2.202 57.124 54.840 0.137 0.000 0.753 206 L CB -0.525 41.627 42.059 0.155 0.000 0.890 206 L HN 0.712 nan 8.230 nan 0.000 0.432 207 G N 0.012 108.918 108.800 0.176 0.000 2.459 207 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 207 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 207 G C 1.356 176.354 174.900 0.164 0.000 1.183 207 G CA 1.244 46.504 45.100 0.265 0.000 0.776 207 G HN 0.389 nan 8.290 nan 0.000 0.552 208 I N 0.794 121.402 120.570 0.063 0.000 2.179 208 I HA -0.101 4.069 4.170 -0.001 0.000 0.242 208 I C 2.491 178.539 176.117 -0.115 0.000 1.088 208 I CA 1.561 62.824 61.300 -0.061 0.000 1.357 208 I CB -0.504 37.467 38.000 -0.049 0.000 1.051 208 I HN 0.305 nan 8.210 nan 0.000 0.409 209 E N 0.591 120.762 120.200 -0.047 0.000 2.033 209 E HA -0.264 4.085 4.350 -0.001 0.000 0.199 209 E C 2.164 178.765 176.600 0.002 0.000 1.011 209 E CA 2.346 58.708 56.400 -0.063 0.000 0.815 209 E CB -0.123 29.607 29.700 0.051 0.000 0.755 209 E HN 0.462 nan 8.360 nan 0.000 0.451 210 T N 1.701 116.322 114.554 0.112 0.000 2.737 210 T HA -0.202 4.148 4.350 -0.001 0.000 0.269 210 T C 1.878 176.603 174.700 0.043 0.000 1.040 210 T CA 1.398 63.581 62.100 0.138 0.000 1.142 210 T CB -0.283 68.677 68.868 0.153 0.000 0.861 210 T HN 0.213 nan 8.240 nan 0.000 0.456 211 L N 0.660 121.750 121.223 -0.220 0.000 2.072 211 L HA 0.079 4.419 4.340 -0.001 0.000 0.205 211 L C 2.658 179.339 176.870 -0.315 0.000 1.079 211 L CA 1.518 56.023 54.840 -0.558 0.000 0.752 211 L CB -0.666 40.670 42.059 -1.205 0.000 0.906 211 L HN 0.222 nan 8.230 nan 0.000 0.436 212 A N 0.118 122.769 122.820 -0.282 0.000 1.849 212 A HA -0.280 4.039 4.320 -0.001 0.000 0.217 212 A C 2.035 179.480 177.584 -0.231 0.000 1.202 212 A CA 2.286 54.144 52.037 -0.298 0.000 0.629 212 A CB -1.378 17.387 19.000 -0.392 0.000 0.834 212 A HN 0.474 nan 8.150 nan 0.000 0.447 213 F N -0.778 119.111 119.950 -0.101 0.000 2.192 213 F HA -0.219 4.308 4.527 -0.001 0.000 0.301 213 F C 2.510 178.358 175.800 0.080 0.000 1.079 213 F CA 1.634 59.615 58.000 -0.031 0.000 1.303 213 F CB -0.446 38.603 39.000 0.081 0.000 1.024 213 F HN 0.220 nan 8.300 nan 0.000 0.494 214 M N -0.158 119.596 119.600 0.257 0.000 2.117 214 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 214 M C 2.001 178.342 176.300 0.068 0.000 1.065 214 M CA 1.610 57.048 55.300 0.230 0.000 1.114 214 M CB -0.593 32.108 32.600 0.168 0.000 1.361 214 M HN 0.029 nan 8.290 nan 0.000 0.408 215 V N 0.610 120.510 119.914 -0.024 0.000 2.591 215 V HA -0.217 3.903 4.120 -0.001 0.000 0.249 215 V C 2.488 178.573 176.094 -0.015 0.000 1.053 215 V CA 1.019 63.287 62.300 -0.053 0.000 1.068 215 V CB -0.637 31.116 31.823 -0.116 0.000 0.689 215 V HN 0.447 nan 8.190 nan 0.000 0.462 216 L N -0.354 120.853 121.223 -0.027 0.000 2.141 216 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 216 L C 2.287 179.252 176.870 0.158 0.000 1.094 216 L CA 1.280 56.102 54.840 -0.030 0.000 0.763 216 L CB -0.594 41.258 42.059 -0.345 0.000 0.908 216 L HN 0.346 nan 8.230 nan 0.000 0.437 217 D N -0.376 120.163 120.400 0.231 0.000 2.110 217 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 217 D C 2.210 178.604 176.300 0.157 0.000 0.975 217 D CA 1.190 55.355 54.000 0.274 0.000 0.839 217 D CB -0.210 40.809 40.800 0.364 0.000 0.996 217 D HN 0.116 nan 8.370 nan 0.000 0.464 218 V N 1.321 121.278 119.914 0.072 0.000 2.380 218 V HA -0.242 3.877 4.120 -0.001 0.000 0.251 218 V C 2.016 178.168 176.094 0.097 0.000 1.063 218 V CA 2.385 64.707 62.300 0.036 0.000 1.055 218 V CB -0.528 31.281 31.823 -0.024 0.000 0.657 218 V HN 0.195 nan 8.190 nan 0.000 0.455 219 T N 0.099 114.719 114.554 0.110 0.000 2.942 219 T HA 0.102 4.452 4.350 -0.001 0.000 0.265 219 T C 1.897 176.732 174.700 0.225 0.000 1.062 219 T CA 1.187 63.372 62.100 0.141 0.000 1.139 219 T CB -0.309 68.622 68.868 0.106 0.000 0.883 219 T HN 0.634 nan 8.240 nan 0.000 0.468 220 A N 0.747 123.710 122.820 0.238 0.000 2.072 220 A HA 0.167 4.487 4.320 -0.001 0.000 0.216 220 A C 2.035 179.773 177.584 0.256 0.000 1.156 220 A CA 0.954 53.156 52.037 0.276 0.000 0.701 220 A CB -0.069 19.081 19.000 0.251 0.000 0.816 220 A HN 0.234 nan 8.150 nan 0.000 0.458 221 K N -0.749 119.795 120.400 0.241 0.000 2.564 221 K HA 0.230 4.550 4.320 -0.001 0.000 0.204 221 K C 1.783 178.609 176.600 0.376 0.000 1.073 221 K CA 1.034 57.478 56.287 0.261 0.000 1.137 221 K CB -0.832 31.785 32.500 0.195 0.000 1.490 221 K HN 0.006 nan 8.250 nan 0.000 0.466 222 V N 1.175 121.281 119.914 0.321 0.000 2.324 222 V HA -0.235 3.885 4.120 -0.001 0.000 0.250 222 V C 2.160 178.533 176.094 0.465 0.000 1.060 222 V CA 2.321 64.867 62.300 0.411 0.000 1.042 222 V CB -1.406 30.499 31.823 0.137 0.000 0.650 222 V HN 0.609 nan 8.190 nan 0.000 0.450 223 G N -0.650 108.334 108.800 0.307 0.000 2.511 223 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.216 223 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.216 223 G C 1.523 176.621 174.900 0.330 0.000 1.218 223 G CA 1.130 46.392 45.100 0.271 0.000 0.788 223 G HN 0.463 nan 8.290 nan 0.000 0.560 224 F N 2.256 122.313 119.950 0.179 0.000 2.043 224 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 224 F C 2.707 178.559 175.800 0.088 0.000 1.118 224 F CA 2.361 60.434 58.000 0.121 0.000 1.202 224 F CB -0.571 38.503 39.000 0.124 0.000 0.965 224 F HN 0.145 nan 8.300 nan 0.000 0.482 225 G N -0.824 108.215 108.800 0.400 0.000 2.469 225 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.220 225 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.220 225 G C 1.633 176.420 174.900 -0.189 0.000 1.136 225 G CA 0.876 46.005 45.100 0.047 0.000 0.759 225 G HN 0.500 nan 8.290 nan 0.000 0.562 226 F N 0.940 120.936 119.950 0.076 0.000 2.234 226 F HA -0.024 4.502 4.527 -0.001 0.000 0.299 226 F C 2.547 178.316 175.800 -0.051 0.000 1.087 226 F CA 1.069 59.140 58.000 0.118 0.000 1.340 226 F CB 0.183 39.369 39.000 0.310 0.000 1.031 226 F HN 0.014 nan 8.300 nan 0.000 0.500 227 V N -0.033 119.862 119.914 -0.031 0.000 2.488 227 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 227 V C 2.162 178.050 176.094 -0.344 0.000 1.046 227 V CA 1.340 63.538 62.300 -0.170 0.000 1.053 227 V CB -0.649 31.075 31.823 -0.165 0.000 0.679 227 V HN 0.363 nan 8.190 nan 0.000 0.458 228 L N 0.011 120.967 121.223 -0.445 0.000 1.937 228 L HA -0.110 4.229 4.340 -0.001 0.000 0.213 228 L C 2.195 178.768 176.870 -0.495 0.000 1.077 228 L CA 2.033 56.579 54.840 -0.491 0.000 0.758 228 L CB -0.834 40.934 42.059 -0.485 0.000 0.888 228 L HN 0.129 nan 8.230 nan 0.000 0.433 229 L N -0.243 120.612 121.223 -0.614 0.000 2.263 229 L HA -0.185 4.155 4.340 -0.001 0.000 0.216 229 L C 2.654 179.266 176.870 -0.429 0.000 1.111 229 L CA 1.445 55.859 54.840 -0.710 0.000 0.773 229 L CB -1.555 39.813 42.059 -1.151 0.000 0.906 229 L HN 0.372 nan 8.230 nan 0.000 0.439 230 R N -0.011 120.213 120.500 -0.460 0.000 2.200 230 R HA 0.044 4.384 4.340 -0.001 0.000 0.208 230 R C 1.140 177.299 176.300 -0.236 0.000 1.033 230 R CA 0.424 56.297 56.100 -0.379 0.000 1.000 230 R CB -0.068 29.901 30.300 -0.551 0.000 0.906 230 R HN 0.500 nan 8.270 nan 0.000 0.462 231 S N -0.481 115.071 115.700 -0.248 0.000 2.593 231 S HA 0.104 4.574 4.470 -0.001 0.000 0.269 231 S C 0.556 175.069 174.600 -0.145 0.000 1.334 231 S CA -0.496 57.591 58.200 -0.188 0.000 1.015 231 S CB 1.303 64.372 63.200 -0.218 0.000 0.912 231 S HN 0.283 nan 8.310 nan 0.000 0.541 232 R N 0.823 121.260 120.500 -0.104 0.000 2.317 232 R HA 0.230 4.569 4.340 -0.001 0.000 0.208 232 R C 1.862 178.118 176.300 -0.074 0.000 0.914 232 R CA 0.532 56.590 56.100 -0.071 0.000 1.060 232 R CB -0.324 29.948 30.300 -0.047 0.000 1.015 232 R HN 0.783 nan 8.270 nan 0.000 0.498 233 A N 1.374 124.126 122.820 -0.113 0.000 2.119 233 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 233 A C 2.001 179.501 177.584 -0.140 0.000 1.152 233 A CA 0.629 52.601 52.037 -0.109 0.000 0.708 233 A CB -0.352 18.575 19.000 -0.121 0.000 0.805 233 A HN 0.426 nan 8.150 nan 0.000 0.460 234 I N -4.006 116.436 120.570 -0.212 0.000 3.228 234 I HA 0.276 4.446 4.170 -0.001 0.000 0.279 234 I C 0.635 176.791 176.117 0.064 0.000 1.221 234 I CA 0.048 61.217 61.300 -0.218 0.000 1.458 234 I CB -0.014 37.735 38.000 -0.418 0.000 1.105 234 I HN 0.029 nan 8.210 nan 0.000 0.445 235 L N 3.478 124.713 121.223 0.021 0.000 2.325 235 L HA 0.400 4.740 4.340 -0.001 0.000 0.284 235 L C 1.084 177.979 176.870 0.041 0.000 1.089 235 L CA 0.666 55.533 54.840 0.044 0.000 0.836 235 L CB -0.070 42.000 42.059 0.017 0.000 1.184 235 L HN 0.627 nan 8.230 nan 0.000 0.444 236 G N 3.939 112.773 108.800 0.056 0.000 2.566 236 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.280 236 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.280 236 G C -0.073 174.853 174.900 0.044 0.000 1.225 236 G CA 0.306 45.429 45.100 0.040 0.000 0.966 236 G HN 0.967 nan 8.290 nan 0.000 0.560 237 E N -0.317 119.898 120.200 0.024 0.000 5.927 237 E HA -0.082 4.268 4.350 -0.001 0.000 0.230 237 E C 0.758 177.373 176.600 0.025 0.000 1.566 237 E CA 0.999 57.410 56.400 0.019 0.000 1.286 237 E CB -1.249 28.461 29.700 0.017 0.000 0.975 237 E HN 1.448 nan 8.360 nan 0.000 0.314 238 T N 1.299 115.861 114.554 0.013 0.000 2.810 238 T HA 0.278 4.628 4.350 -0.001 0.000 0.277 238 T C 0.444 175.146 174.700 0.003 0.000 0.973 238 T CA -0.300 61.805 62.100 0.009 0.000 0.949 238 T CB 0.843 69.711 68.868 0.001 0.000 1.075 238 T HN 0.446 nan 8.240 nan 0.000 0.537 239 E N 0.141 120.340 120.200 -0.002 0.000 2.491 239 E HA 0.352 4.702 4.350 -0.001 0.000 0.250 239 E C -0.580 176.012 176.600 -0.013 0.000 1.061 239 E CA -0.668 55.727 56.400 -0.009 0.000 0.942 239 E CB -0.299 29.393 29.700 -0.013 0.000 0.957 239 E HN 0.822 nan 8.360 nan 0.000 0.480 240 A N 5.204 128.014 122.820 -0.017 0.000 2.611 240 A HA 0.459 4.779 4.320 -0.001 0.000 0.282 240 A C -2.604 174.966 177.584 -0.024 0.000 1.114 240 A CA -1.006 51.020 52.037 -0.018 0.000 0.800 240 A CB 1.097 20.088 19.000 -0.014 0.000 1.325 240 A HN 0.672 nan 8.150 nan 0.000 0.411 241 P HA 0.000 nan 4.420 nan 0.000 0.216 241 P CA 0.000 63.082 63.100 -0.029 0.000 0.800 241 P CB 0.000 31.680 31.700 -0.034 0.000 0.726