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 3bft_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEc 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.522 175.510 0.020 0.000 1.280 3 N CA 0.000 53.066 53.050 0.026 0.000 0.885 3 N CB 0.000 38.496 38.487 0.016 0.000 1.341 4 K N 0.926 121.334 120.400 0.013 0.000 2.318 4 K HA 0.454 4.775 4.320 0.002 0.000 0.249 4 K C -1.185 175.420 176.600 0.008 0.000 0.942 4 K CA -0.292 55.997 56.287 0.003 0.000 0.808 4 K CB 1.616 34.108 32.500 -0.015 0.000 1.189 4 K HN 0.134 nan 8.250 nan 0.000 0.428 5 T N 2.288 116.850 114.554 0.013 0.000 2.853 5 T HA 0.081 4.432 4.350 0.002 0.000 0.298 5 T C -0.052 174.647 174.700 -0.002 0.000 0.978 5 T CA -0.343 61.776 62.100 0.031 0.000 1.152 5 T CB 0.534 69.416 68.868 0.023 0.000 0.914 5 T HN 0.293 nan 8.240 nan 0.000 0.539 6 V N 5.167 125.074 119.914 -0.012 0.000 2.508 6 V HA 0.108 4.229 4.120 0.002 0.000 0.281 6 V C 0.506 176.597 176.094 -0.005 0.000 1.041 6 V CA -0.521 61.707 62.300 -0.120 0.000 1.016 6 V CB 1.069 32.627 31.823 -0.442 0.000 0.984 6 V HN 0.655 nan 8.190 nan 0.000 0.478 7 V N 6.786 126.680 119.914 -0.033 0.000 2.408 7 V HA 0.188 4.309 4.120 0.002 0.000 0.267 7 V C 0.185 176.275 176.094 -0.007 0.000 1.047 7 V CA -0.196 62.104 62.300 0.001 0.000 0.937 7 V CB 1.345 33.159 31.823 -0.015 0.000 0.999 7 V HN 0.614 nan 8.190 nan 0.000 0.472 8 V N 4.666 124.606 119.914 0.043 0.000 2.370 8 V HA 0.338 4.459 4.120 0.002 0.000 0.279 8 V C 0.480 176.565 176.094 -0.015 0.000 1.029 8 V CA -0.175 62.136 62.300 0.017 0.000 0.870 8 V CB 1.747 33.613 31.823 0.072 0.000 0.984 8 V HN 0.905 nan 8.190 nan 0.000 0.451 9 T N 3.841 118.367 114.554 -0.047 0.000 2.837 9 T HA 0.626 4.977 4.350 0.002 0.000 0.285 9 T C -0.239 174.408 174.700 -0.089 0.000 0.984 9 T CA 0.053 62.114 62.100 -0.065 0.000 1.049 9 T CB 1.332 70.161 68.868 -0.064 0.000 0.947 9 T HN 0.939 nan 8.240 nan 0.000 0.472 10 T N 3.421 117.901 114.554 -0.124 0.000 2.671 10 T HA 0.678 5.029 4.350 0.002 0.000 0.300 10 T C -1.773 172.808 174.700 -0.200 0.000 1.238 10 T CA -0.682 61.325 62.100 -0.155 0.000 1.020 10 T CB 1.148 69.918 68.868 -0.163 0.000 1.503 10 T HN 0.692 nan 8.240 nan 0.000 0.497 11 I N 1.352 121.787 120.570 -0.226 0.000 2.769 11 I HA 0.526 4.697 4.170 0.002 0.000 0.298 11 I C -1.179 174.820 176.117 -0.195 0.000 1.128 11 I CA -1.330 59.820 61.300 -0.250 0.000 1.031 11 I CB 1.799 39.556 38.000 -0.404 0.000 1.235 11 I HN 0.599 nan 8.210 nan 0.000 0.423 12 L N 5.958 127.085 121.223 -0.160 0.000 2.454 12 L HA 0.269 4.610 4.340 0.002 0.000 0.284 12 L C -0.646 176.196 176.870 -0.048 0.000 1.139 12 L CA 0.384 55.162 54.840 -0.103 0.000 0.911 12 L CB -0.191 41.825 42.059 -0.072 0.000 1.262 12 L HN 0.474 nan 8.230 nan 0.000 0.453 13 E N 2.042 122.237 120.200 -0.009 0.000 2.294 13 E HA 0.285 4.637 4.350 0.002 0.000 0.272 13 E C -1.089 175.543 176.600 0.053 0.000 0.896 13 E CA -0.383 56.067 56.400 0.083 0.000 0.802 13 E CB 1.537 31.341 29.700 0.172 0.000 1.267 13 E HN 0.322 nan 8.360 nan 0.000 0.406 14 S N 5.709 121.373 115.700 -0.060 0.000 2.565 14 S HA 0.288 4.759 4.470 0.002 0.000 0.276 14 S C -1.903 172.194 174.600 -0.838 0.000 1.326 14 S CA -0.822 57.165 58.200 -0.355 0.000 1.045 14 S CB 0.966 64.062 63.200 -0.174 0.000 0.918 14 S HN 0.508 nan 8.310 nan 0.000 0.505 15 P HA 0.217 nan 4.420 nan 0.000 0.262 15 P C -0.160 176.574 177.300 -0.943 0.000 1.651 15 P CA -0.124 62.272 63.100 -1.173 0.000 1.119 15 P CB -0.011 30.842 31.700 -1.413 0.000 1.552 16 Y N 0.191 120.225 120.300 -0.444 0.000 2.130 16 Y HA -0.010 4.542 4.550 0.002 0.000 0.287 16 Y C 1.472 177.192 175.900 -0.300 0.000 1.124 16 Y CA 1.108 59.054 58.100 -0.256 0.000 1.118 16 Y CB -0.449 37.943 38.460 -0.114 0.000 0.994 16 Y HN -0.241 nan 8.280 nan 0.000 0.497 17 V N 1.340 121.196 119.914 -0.096 0.000 2.569 17 V HA 0.395 4.516 4.120 0.002 0.000 0.301 17 V C -0.620 175.402 176.094 -0.121 0.000 1.044 17 V CA -0.845 61.367 62.300 -0.147 0.000 0.874 17 V CB 1.600 33.320 31.823 -0.172 0.000 1.002 17 V HN 0.123 nan 8.190 nan 0.000 0.424 18 M N 4.356 123.908 119.600 -0.080 0.000 2.531 18 M HA 0.616 5.097 4.480 0.002 0.000 0.286 18 M C -0.813 175.542 176.300 0.093 0.000 1.232 18 M CA -0.552 54.740 55.300 -0.014 0.000 0.877 18 M CB 2.752 35.326 32.600 -0.042 0.000 1.726 18 M HN 0.408 nan 8.290 nan 0.000 0.463 19 M N 1.872 121.504 119.600 0.054 0.000 2.200 19 M HA 0.301 4.782 4.480 0.002 0.000 0.355 19 M C -0.099 176.221 176.300 0.034 0.000 1.283 19 M CA -0.071 55.213 55.300 -0.026 0.000 1.124 19 M CB 0.600 32.972 32.600 -0.380 0.000 1.625 19 M HN 0.518 nan 8.290 nan 0.000 0.463 20 K N 1.772 122.225 120.400 0.088 0.000 2.230 20 K HA 0.038 4.359 4.320 0.002 0.000 0.253 20 K C 0.895 177.638 176.600 0.238 0.000 1.008 20 K CA -0.043 56.330 56.287 0.145 0.000 0.910 20 K CB 0.728 33.294 32.500 0.111 0.000 0.994 20 K HN 0.554 nan 8.250 nan 0.000 0.495 21 K N 1.348 121.846 120.400 0.164 0.000 1.991 21 K HA -0.171 4.150 4.320 0.002 0.000 0.212 21 K C 1.073 177.709 176.600 0.060 0.000 1.049 21 K CA 1.867 58.237 56.287 0.138 0.000 0.932 21 K CB -0.075 32.471 32.500 0.077 0.000 0.717 21 K HN 0.606 nan 8.250 nan 0.000 0.441 22 N N 1.126 119.831 118.700 0.009 0.000 2.484 22 N HA -0.081 4.660 4.740 0.002 0.000 0.245 22 N C 0.948 176.391 175.510 -0.113 0.000 1.184 22 N CA 0.140 53.139 53.050 -0.084 0.000 0.884 22 N CB -0.503 37.959 38.487 -0.042 0.000 1.182 22 N HN 0.454 nan 8.380 nan 0.000 0.493 23 H N 0.762 119.811 119.070 -0.035 0.000 2.421 23 H HA -0.143 4.414 4.556 0.002 0.000 0.298 23 H C 1.099 176.381 175.328 -0.077 0.000 1.087 23 H CA 1.476 57.479 56.048 -0.075 0.000 1.330 23 H CB -0.121 29.585 29.762 -0.092 0.000 1.388 23 H HN 0.616 nan 8.280 nan 0.000 0.526 24 E N 1.282 121.205 120.200 -0.461 0.000 2.265 24 E HA -0.138 4.213 4.350 0.002 0.000 0.196 24 E C 1.847 178.381 176.600 -0.110 0.000 0.996 24 E CA 1.070 57.345 56.400 -0.209 0.000 0.832 24 E CB -0.254 29.294 29.700 -0.254 0.000 0.756 24 E HN 0.484 nan 8.360 nan 0.000 0.491 25 M N 0.349 119.881 119.600 -0.113 0.000 2.556 25 M HA 0.149 4.630 4.480 0.002 0.000 0.245 25 M C -0.289 175.980 176.300 -0.051 0.000 1.128 25 M CA 0.016 55.274 55.300 -0.069 0.000 1.069 25 M CB 0.266 32.828 32.600 -0.063 0.000 1.469 25 M HN 0.046 nan 8.290 nan 0.000 0.494 26 L N 0.041 121.233 121.223 -0.053 0.000 2.365 26 L HA 0.481 4.822 4.340 0.002 0.000 0.267 26 L C -0.013 176.822 176.870 -0.058 0.000 1.033 26 L CA -0.568 54.242 54.840 -0.050 0.000 0.802 26 L CB 1.074 43.102 42.059 -0.052 0.000 1.267 26 L HN 0.044 nan 8.230 nan 0.000 0.457 27 E N -0.774 119.389 120.200 -0.061 0.000 2.393 27 E HA 0.599 4.950 4.350 0.002 0.000 0.273 27 E C -0.165 176.395 176.600 -0.066 0.000 0.918 27 E CA -0.401 55.963 56.400 -0.059 0.000 0.773 27 E CB 2.098 31.776 29.700 -0.037 0.000 1.275 27 E HN 0.722 nan 8.360 nan 0.000 0.451 28 G N 2.155 110.924 108.800 -0.052 0.000 2.564 28 G HA2 -0.363 3.598 3.960 0.002 0.000 0.273 28 G HA3 -0.363 3.598 3.960 0.002 0.000 0.273 28 G C 0.509 175.397 174.900 -0.021 0.000 1.242 28 G CA 0.400 45.484 45.100 -0.026 0.000 0.951 28 G HN 0.617 nan 8.290 nan 0.000 0.564 29 N N 1.389 120.097 118.700 0.012 0.000 2.364 29 N HA -0.044 4.697 4.740 0.002 0.000 0.183 29 N C 1.871 177.410 175.510 0.049 0.000 1.022 29 N CA 1.484 54.593 53.050 0.098 0.000 0.883 29 N CB -0.219 38.280 38.487 0.020 0.000 0.965 29 N HN 0.584 nan 8.380 nan 0.000 0.438 30 E N 0.836 121.017 120.200 -0.031 0.000 2.268 30 E HA -0.075 4.276 4.350 0.002 0.000 0.195 30 E C 1.644 178.188 176.600 -0.095 0.000 0.995 30 E CA 0.385 56.764 56.400 -0.034 0.000 0.836 30 E CB -0.120 29.560 29.700 -0.033 0.000 0.763 30 E HN 0.455 nan 8.360 nan 0.000 0.491 31 R N -0.336 120.005 120.500 -0.266 0.000 2.237 31 R HA -0.046 4.295 4.340 0.002 0.000 0.219 31 R C 0.234 176.243 176.300 -0.484 0.000 1.080 31 R CA 0.630 56.476 56.100 -0.424 0.000 0.995 31 R CB 0.003 29.884 30.300 -0.699 0.000 0.875 31 R HN 0.123 nan 8.270 nan 0.000 0.462 32 Y N 0.358 120.675 120.300 0.028 0.000 2.528 32 Y HA 0.335 4.885 4.550 0.002 0.000 0.335 32 Y C 0.201 176.108 175.900 0.013 0.000 1.093 32 Y CA -1.585 56.517 58.100 0.002 0.000 1.134 32 Y CB 1.205 39.656 38.460 -0.015 0.000 1.253 32 Y HN -0.011 nan 8.280 nan 0.000 0.478 33 E N -0.051 120.238 120.200 0.148 0.000 2.412 33 E HA 0.790 5.141 4.350 0.002 0.000 0.279 33 E C -0.805 175.625 176.600 -0.283 0.000 0.984 33 E CA -1.125 55.305 56.400 0.051 0.000 0.788 33 E CB 2.523 32.341 29.700 0.197 0.000 1.277 33 E HN 0.940 nan 8.360 nan 0.000 0.455 34 G N 0.197 108.542 108.800 -0.758 0.000 2.351 34 G HA2 -0.127 3.834 3.960 0.002 0.000 0.353 34 G HA3 -0.127 3.834 3.960 0.002 0.000 0.353 34 G C -0.537 173.592 174.900 -1.284 0.000 1.358 34 G CA -0.321 43.826 45.100 -1.589 0.000 0.995 34 G HN 0.670 nan 8.290 nan 0.000 0.611 35 Y N -0.085 119.339 120.300 -1.461 0.000 2.081 35 Y HA -0.211 4.340 4.550 0.001 0.000 0.280 35 Y C 3.055 178.837 175.900 -0.196 0.000 1.163 35 Y CA 3.273 61.044 58.100 -0.548 0.000 1.135 35 Y CB -0.385 38.010 38.460 -0.109 0.000 0.970 35 Y HN 0.577 nan 8.280 nan 0.000 0.498 36 C N -0.904 118.460 119.300 0.107 0.000 2.432 36 C HA -0.102 4.359 4.460 0.002 0.000 0.280 36 C C 2.741 177.665 174.990 -0.109 0.000 1.353 36 C CA 0.860 59.889 59.018 0.019 0.000 1.766 36 C CB -1.139 26.657 27.740 0.092 0.000 1.924 36 C HN 0.543 nan 8.230 nan 0.000 0.509 37 V N 1.131 120.973 119.914 -0.121 0.000 2.358 37 V HA -0.176 3.945 4.120 0.002 0.000 0.246 37 V C 2.122 178.196 176.094 -0.032 0.000 1.047 37 V CA 2.132 64.405 62.300 -0.045 0.000 1.035 37 V CB -0.615 31.202 31.823 -0.009 0.000 0.658 37 V HN 0.474 nan 8.190 nan 0.000 0.452 38 D N -0.033 120.333 120.400 -0.057 0.000 2.117 38 D HA -0.132 4.509 4.640 0.002 0.000 0.198 38 D C 1.998 178.228 176.300 -0.118 0.000 0.982 38 D CA 1.040 55.031 54.000 -0.015 0.000 0.828 38 D CB -0.300 40.552 40.800 0.085 0.000 0.967 38 D HN 0.323 nan 8.370 nan 0.000 0.464 39 L N 1.259 122.333 121.223 -0.249 0.000 2.012 39 L HA -0.126 4.215 4.340 0.002 0.000 0.210 39 L C 2.158 178.888 176.870 -0.234 0.000 1.073 39 L CA 1.850 56.510 54.840 -0.300 0.000 0.748 39 L CB -0.918 40.866 42.059 -0.459 0.000 0.891 39 L HN -0.023 nan 8.230 nan 0.000 0.431 40 A N -0.386 122.296 122.820 -0.230 0.000 1.883 40 A HA -0.185 4.136 4.320 0.002 0.000 0.217 40 A C 2.484 179.827 177.584 -0.401 0.000 1.186 40 A CA 2.325 54.167 52.037 -0.324 0.000 0.624 40 A CB -1.347 17.470 19.000 -0.305 0.000 0.822 40 A HN 0.615 nan 8.150 nan 0.000 0.444 41 A N -0.651 122.060 122.820 -0.181 0.000 1.883 41 A HA -0.192 4.129 4.320 0.002 0.000 0.217 41 A C 1.987 179.503 177.584 -0.115 0.000 1.186 41 A CA 1.840 53.849 52.037 -0.047 0.000 0.624 41 A CB -0.529 18.515 19.000 0.074 0.000 0.822 41 A HN 0.491 nan 8.150 nan 0.000 0.444 42 E N -0.101 120.043 120.200 -0.092 0.000 2.038 42 E HA -0.193 4.158 4.350 0.002 0.000 0.195 42 E C 2.027 178.612 176.600 -0.025 0.000 1.000 42 E CA 1.385 57.769 56.400 -0.028 0.000 0.803 42 E CB -0.486 29.216 29.700 0.005 0.000 0.750 42 E HN 0.719 nan 8.360 nan 0.000 0.448 43 I N 1.069 121.568 120.570 -0.118 0.000 2.163 43 I HA -0.290 3.881 4.170 0.002 0.000 0.243 43 I C 2.476 178.373 176.117 -0.367 0.000 1.085 43 I CA 1.297 62.511 61.300 -0.143 0.000 1.347 43 I CB -0.334 37.588 38.000 -0.130 0.000 1.044 43 I HN 0.017 nan 8.210 nan 0.000 0.408 44 A N 0.207 122.665 122.820 -0.603 0.000 2.019 44 A HA -0.254 4.067 4.320 0.002 0.000 0.219 44 A C 2.362 179.549 177.584 -0.662 0.000 1.164 44 A CA 1.793 53.155 52.037 -1.125 0.000 0.644 44 A CB -0.488 18.073 19.000 -0.732 0.000 0.805 44 A HN 0.386 nan 8.150 nan 0.000 0.449 45 K N -1.330 118.847 120.400 -0.372 0.000 2.062 45 K HA -0.136 4.185 4.320 0.002 0.000 0.205 45 K C 1.794 178.177 176.600 -0.362 0.000 1.051 45 K CA 1.243 57.336 56.287 -0.324 0.000 0.941 45 K CB -0.226 32.080 32.500 -0.324 0.000 0.719 45 K HN 0.629 nan 8.250 nan 0.000 0.440 46 H N -1.044 117.920 119.070 -0.178 0.000 2.512 46 H HA 0.018 4.575 4.556 0.002 0.000 0.279 46 H C 1.751 177.012 175.328 -0.111 0.000 0.999 46 H CA 0.919 56.898 56.048 -0.116 0.000 1.283 46 H CB 0.240 29.950 29.762 -0.086 0.000 1.421 46 H HN 0.287 nan 8.280 nan 0.000 0.554 47 C N -0.073 119.168 119.300 -0.099 0.000 2.799 47 C HA 0.277 4.738 4.460 0.002 0.000 0.267 47 C C 1.447 176.413 174.990 -0.040 0.000 1.257 47 C CA 0.512 59.510 59.018 -0.034 0.000 1.702 47 C CB -0.522 27.249 27.740 0.051 0.000 1.934 47 C HN 0.762 nan 8.230 nan 0.000 0.594 48 G N 2.069 110.760 108.800 -0.182 0.000 2.353 48 G HA2 -0.199 3.762 3.960 0.002 0.000 0.294 48 G HA3 -0.199 3.762 3.960 0.002 0.000 0.294 48 G C -0.459 174.465 174.900 0.041 0.000 1.077 48 G CA 0.566 45.614 45.100 -0.087 0.000 1.098 48 G HN 0.807 nan 8.290 nan 0.000 0.511 49 F N -2.212 117.767 119.950 0.049 0.000 2.662 49 F HA 0.858 5.386 4.527 0.002 0.000 0.312 49 F C -0.388 175.494 175.800 0.137 0.000 1.113 49 F CA -2.540 55.502 58.000 0.070 0.000 0.951 49 F CB 1.038 40.072 39.000 0.058 0.000 1.344 49 F HN 0.070 nan 8.300 nan 0.000 0.462 50 K N 1.194 121.876 120.400 0.470 0.000 2.110 50 K HA 0.584 4.905 4.320 0.002 0.000 0.263 50 K C -1.609 175.269 176.600 0.464 0.000 0.975 50 K CA -0.747 55.739 56.287 0.333 0.000 0.895 50 K CB 1.738 34.314 32.500 0.126 0.000 1.060 50 K HN 0.819 nan 8.250 nan 0.000 0.448 51 Y N -1.460 118.963 120.300 0.205 0.000 2.625 51 Y HA 0.534 5.085 4.550 0.002 0.000 0.338 51 Y C -1.281 174.673 175.900 0.090 0.000 1.123 51 Y CA -1.377 56.817 58.100 0.156 0.000 1.046 51 Y CB 1.476 40.090 38.460 0.257 0.000 1.299 51 Y HN 0.337 nan 8.280 nan 0.000 0.464 52 K N 2.832 123.306 120.400 0.123 0.000 2.463 52 K HA 0.545 4.866 4.320 0.002 0.000 0.255 52 K C -1.879 174.809 176.600 0.146 0.000 0.942 52 K CA -0.620 55.697 56.287 0.050 0.000 0.814 52 K CB 1.301 33.818 32.500 0.028 0.000 1.122 52 K HN 0.893 nan 8.250 nan 0.000 0.425 53 L N 4.058 125.378 121.223 0.160 0.000 2.290 53 L HA 0.325 4.666 4.340 0.002 0.000 0.284 53 L C 0.134 177.038 176.870 0.057 0.000 1.078 53 L CA -0.418 54.496 54.840 0.124 0.000 0.815 53 L CB 1.242 43.380 42.059 0.132 0.000 1.162 53 L HN 0.760 nan 8.230 nan 0.000 0.435 54 T N 0.863 115.410 114.554 -0.012 0.000 2.848 54 T HA 0.546 4.897 4.350 0.002 0.000 0.285 54 T C -0.309 174.334 174.700 -0.095 0.000 0.995 54 T CA -0.853 61.233 62.100 -0.022 0.000 0.970 54 T CB 1.698 70.565 68.868 -0.002 0.000 0.976 54 T HN 0.143 nan 8.240 nan 0.000 0.441 55 I N 3.459 123.966 120.570 -0.106 0.000 2.416 55 I HA 0.164 4.336 4.170 0.002 0.000 0.288 55 I C 1.147 177.212 176.117 -0.087 0.000 1.051 55 I CA -0.906 60.311 61.300 -0.139 0.000 1.375 55 I CB 1.027 38.952 38.000 -0.125 0.000 1.407 55 I HN 0.658 nan 8.210 nan 0.000 0.516 56 V N 7.960 127.813 119.914 -0.103 0.000 2.625 56 V HA 0.006 4.127 4.120 0.002 0.000 0.305 56 V C 1.647 177.710 176.094 -0.051 0.000 1.055 56 V CA 0.973 63.229 62.300 -0.075 0.000 1.209 56 V CB 0.860 32.623 31.823 -0.100 0.000 0.877 56 V HN 1.044 nan 8.190 nan 0.000 0.489 57 G N 5.307 114.092 108.800 -0.025 0.000 2.553 57 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 57 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 57 G C 0.831 175.724 174.900 -0.010 0.000 1.195 57 G CA 1.050 46.143 45.100 -0.012 0.000 0.779 57 G HN 1.052 nan 8.290 nan 0.000 0.577 58 D N -0.308 120.089 120.400 -0.004 0.000 2.336 58 D HA 0.259 4.900 4.640 0.002 0.000 0.229 58 D C 1.697 177.991 176.300 -0.010 0.000 1.061 58 D CA 0.551 54.552 54.000 0.002 0.000 0.875 58 D CB -0.756 40.056 40.800 0.019 0.000 0.904 58 D HN 0.559 nan 8.370 nan 0.000 0.525 59 G N 0.175 108.952 108.800 -0.038 0.000 2.296 59 G HA2 -0.363 3.598 3.960 0.002 0.000 0.282 59 G HA3 -0.363 3.598 3.960 0.002 0.000 0.282 59 G C 0.074 174.921 174.900 -0.088 0.000 1.014 59 G CA 0.629 45.687 45.100 -0.070 0.000 0.812 59 G HN 0.498 nan 8.290 nan 0.000 0.508 60 K N -1.790 118.570 120.400 -0.067 0.000 2.166 60 K HA 0.577 4.898 4.320 0.002 0.000 0.245 60 K C 0.646 177.192 176.600 -0.091 0.000 0.967 60 K CA -1.067 55.206 56.287 -0.025 0.000 0.863 60 K CB 1.107 33.647 32.500 0.067 0.000 1.107 60 K HN 0.008 nan 8.250 nan 0.000 0.436 61 Y N 0.519 120.851 120.300 0.054 0.000 2.206 61 Y HA 0.049 4.600 4.550 0.002 0.000 0.292 61 Y C 1.116 177.072 175.900 0.094 0.000 1.123 61 Y CA 1.231 59.362 58.100 0.052 0.000 1.142 61 Y CB 0.487 38.977 38.460 0.050 0.000 1.006 61 Y HN 0.813 nan 8.280 nan 0.000 0.518 62 G N -0.727 108.247 108.800 0.290 0.000 2.621 62 G HA2 0.473 4.434 3.960 0.002 0.000 0.355 62 G HA3 0.473 4.434 3.960 0.002 0.000 0.355 62 G C -1.675 173.452 174.900 0.378 0.000 1.509 62 G CA -0.556 44.735 45.100 0.318 0.000 1.000 62 G HN 0.470 nan 8.290 nan 0.000 0.646 63 A N 2.493 125.496 122.820 0.306 0.000 2.606 63 A HA 0.923 5.244 4.320 0.002 0.000 0.293 63 A C -0.399 176.993 177.584 -0.320 0.000 1.082 63 A CA -0.777 51.286 52.037 0.044 0.000 0.685 63 A CB 1.897 20.898 19.000 0.001 0.000 1.284 63 A HN 1.005 nan 8.150 nan 0.000 0.408 64 R N 1.612 121.598 120.500 -0.857 0.000 2.229 64 R HA 0.184 4.525 4.340 0.002 0.000 0.328 64 R C -1.120 174.904 176.300 -0.461 0.000 1.009 64 R CA -0.423 55.061 56.100 -1.027 0.000 0.864 64 R CB 0.834 30.190 30.300 -1.573 0.000 1.085 64 R HN 0.888 nan 8.270 nan 0.000 0.453 65 D N 3.582 123.807 120.400 -0.292 0.000 2.434 65 D HA -0.017 4.624 4.640 0.002 0.000 0.252 65 D C 0.851 177.059 176.300 -0.154 0.000 1.185 65 D CA 0.265 54.169 54.000 -0.161 0.000 0.886 65 D CB 1.363 42.107 40.800 -0.094 0.000 1.148 65 D HN 0.643 nan 8.370 nan 0.000 0.483 66 A N 4.769 127.517 122.820 -0.120 0.000 1.986 66 A HA -0.214 4.107 4.320 0.002 0.000 0.220 66 A C 1.622 179.168 177.584 -0.063 0.000 1.171 66 A CA 1.440 53.422 52.037 -0.092 0.000 0.640 66 A CB 0.015 18.978 19.000 -0.062 0.000 0.811 66 A HN 0.654 nan 8.150 nan 0.000 0.451 67 D N -0.978 119.391 120.400 -0.052 0.000 2.214 67 D HA -0.072 4.569 4.640 0.002 0.000 0.217 67 D C 2.291 178.572 176.300 -0.031 0.000 0.973 67 D CA 2.106 56.086 54.000 -0.034 0.000 0.880 67 D CB -0.915 39.869 40.800 -0.026 0.000 1.031 67 D HN 0.575 nan 8.370 nan 0.000 0.468 68 T N -1.076 113.458 114.554 -0.034 0.000 2.995 68 T HA -0.047 4.304 4.350 0.002 0.000 0.269 68 T C 0.959 175.649 174.700 -0.016 0.000 1.091 68 T CA 0.506 62.593 62.100 -0.022 0.000 1.128 68 T CB 0.111 68.966 68.868 -0.022 0.000 0.891 68 T HN -0.092 nan 8.240 nan 0.000 0.492 69 K N 0.287 120.657 120.400 -0.050 0.000 3.281 69 K HA -0.105 4.216 4.320 0.002 0.000 0.295 69 K C -0.203 176.381 176.600 -0.027 0.000 1.233 69 K CA 0.391 56.639 56.287 -0.066 0.000 0.866 69 K CB -2.510 29.987 32.500 -0.005 0.000 1.265 69 K HN 0.586 nan 8.250 nan 0.000 0.482 70 I N 0.329 120.895 120.570 -0.008 0.000 2.396 70 I HA 0.198 4.369 4.170 0.002 0.000 0.292 70 I C 0.651 176.835 176.117 0.113 0.000 0.999 70 I CA -0.673 60.716 61.300 0.148 0.000 1.310 70 I CB 0.552 38.596 38.000 0.072 0.000 1.404 70 I HN -0.045 nan 8.210 nan 0.000 0.496 71 W N 5.546 127.029 121.300 0.305 0.000 2.376 71 W HA 0.257 4.918 4.660 0.002 0.000 0.322 71 W C 0.308 176.961 176.519 0.222 0.000 1.160 71 W CA -0.088 57.371 57.345 0.189 0.000 1.218 71 W CB 0.738 30.231 29.460 0.055 0.000 1.205 71 W HN 0.506 nan 8.180 nan 0.000 0.559 72 N N 1.137 120.055 118.700 0.362 0.000 2.813 72 N HA 0.792 5.533 4.740 0.002 0.000 0.320 72 N C 0.518 176.160 175.510 0.221 0.000 1.315 72 N CA -0.015 53.177 53.050 0.238 0.000 0.871 72 N CB 0.057 38.624 38.487 0.134 0.000 1.241 72 N HN 0.705 nan 8.380 nan 0.000 0.602 73 G N -0.683 108.197 108.800 0.133 0.000 2.601 73 G HA2 -0.315 3.646 3.960 0.002 0.000 0.261 73 G HA3 -0.315 3.646 3.960 0.002 0.000 0.261 73 G C 0.672 175.607 174.900 0.059 0.000 1.289 73 G CA 0.578 45.727 45.100 0.082 0.000 0.920 73 G HN 0.676 nan 8.290 nan 0.000 0.571 74 M N -0.600 119.007 119.600 0.011 0.000 2.117 74 M HA -0.095 4.386 4.480 0.002 0.000 0.262 74 M C 2.807 179.085 176.300 -0.036 0.000 1.065 74 M CA 2.200 57.485 55.300 -0.025 0.000 1.114 74 M CB -0.715 31.853 32.600 -0.053 0.000 1.361 74 M HN 0.728 nan 8.290 nan 0.000 0.408 75 V N 0.628 120.535 119.914 -0.011 0.000 2.343 75 V HA -0.147 3.974 4.120 0.002 0.000 0.247 75 V C 2.140 178.140 176.094 -0.157 0.000 1.051 75 V CA 2.547 64.762 62.300 -0.142 0.000 1.036 75 V CB -1.128 30.591 31.823 -0.173 0.000 0.654 75 V HN 0.524 nan 8.190 nan 0.000 0.451 76 G N -0.691 108.141 108.800 0.053 0.000 2.440 76 G HA2 -0.240 3.721 3.960 0.002 0.000 0.218 76 G HA3 -0.240 3.721 3.960 0.002 0.000 0.218 76 G C 1.437 176.399 174.900 0.103 0.000 1.154 76 G CA 0.918 46.109 45.100 0.152 0.000 0.767 76 G HN 0.635 nan 8.290 nan 0.000 0.552 77 E N -0.005 120.234 120.200 0.066 0.000 2.204 77 E HA -0.032 4.319 4.350 0.002 0.000 0.195 77 E C 2.532 179.112 176.600 -0.033 0.000 0.990 77 E CA 0.421 56.848 56.400 0.045 0.000 0.821 77 E CB -0.110 29.597 29.700 0.011 0.000 0.750 77 E HN 0.432 nan 8.360 nan 0.000 0.477 78 L N 0.531 121.682 121.223 -0.120 0.000 2.068 78 L HA -0.109 4.233 4.340 0.002 0.000 0.204 78 L C 2.754 179.482 176.870 -0.236 0.000 1.076 78 L CA 0.711 55.445 54.840 -0.177 0.000 0.753 78 L CB -0.616 41.303 42.059 -0.233 0.000 0.910 78 L HN 0.105 nan 8.230 nan 0.000 0.439 79 V N -2.912 116.775 119.914 -0.378 0.000 2.490 79 V HA -0.274 3.847 4.120 0.002 0.000 0.250 79 V C 1.860 177.665 176.094 -0.482 0.000 1.061 79 V CA 1.480 63.466 62.300 -0.522 0.000 1.064 79 V CB -1.018 30.320 31.823 -0.809 0.000 0.670 79 V HN 0.339 nan 8.190 nan 0.000 0.461 80 Y N 2.066 122.340 120.300 -0.044 0.000 2.461 80 Y HA 0.577 5.128 4.550 0.002 0.000 0.277 80 Y C 2.011 177.895 175.900 -0.028 0.000 1.182 80 Y CA -0.346 57.743 58.100 -0.018 0.000 1.276 80 Y CB -0.357 38.108 38.460 0.008 0.000 1.087 80 Y HN 0.476 nan 8.280 nan 0.000 0.519 81 G N 0.139 108.955 108.800 0.026 0.000 2.147 81 G HA2 -0.292 3.669 3.960 0.002 0.000 0.244 81 G HA3 -0.292 3.669 3.960 0.002 0.000 0.244 81 G C 1.279 176.187 174.900 0.013 0.000 1.005 81 G CA 0.471 45.574 45.100 0.005 0.000 0.713 81 G HN 0.239 nan 8.290 nan 0.000 0.515 82 K N -0.390 120.026 120.400 0.026 0.000 2.211 82 K HA 0.489 4.810 4.320 0.002 0.000 0.201 82 K C 1.306 177.900 176.600 -0.010 0.000 1.052 82 K CA 1.289 57.587 56.287 0.018 0.000 0.973 82 K CB 0.202 32.725 32.500 0.038 0.000 0.766 82 K HN 1.050 nan 8.250 nan 0.000 0.466 83 A N 1.051 123.853 122.820 -0.031 0.000 2.413 83 A HA 0.424 4.745 4.320 0.002 0.000 0.307 83 A C -0.199 177.340 177.584 -0.075 0.000 1.087 83 A CA -0.643 51.364 52.037 -0.049 0.000 0.750 83 A CB 1.207 20.175 19.000 -0.054 0.000 1.296 83 A HN -0.047 nan 8.150 nan 0.000 0.423 84 D N 0.062 120.410 120.400 -0.087 0.000 2.301 84 D HA 0.172 4.813 4.640 0.002 0.000 0.206 84 D C 0.189 176.407 176.300 -0.135 0.000 0.979 84 D CA 1.225 55.154 54.000 -0.118 0.000 0.874 84 D CB 0.635 41.347 40.800 -0.146 0.000 0.968 84 D HN 0.496 nan 8.370 nan 0.000 0.510 85 I N -0.607 119.892 120.570 -0.119 0.000 2.882 85 I HA 0.422 4.594 4.170 0.002 0.000 0.298 85 I C -2.096 173.967 176.117 -0.090 0.000 1.462 85 I CA -0.839 60.393 61.300 -0.114 0.000 1.000 85 I CB 2.169 40.100 38.000 -0.114 0.000 1.340 85 I HN -0.209 nan 8.210 nan 0.000 0.462 86 A N 7.677 130.445 122.820 -0.087 0.000 2.291 86 A HA 0.756 5.077 4.320 0.002 0.000 0.311 86 A C -1.090 176.480 177.584 -0.025 0.000 1.224 86 A CA -0.409 51.589 52.037 -0.065 0.000 0.821 86 A CB 0.610 19.563 19.000 -0.079 0.000 1.172 86 A HN 0.548 nan 8.150 nan 0.000 0.494 87 I N 2.746 123.295 120.570 -0.036 0.000 2.405 87 I HA 0.605 4.776 4.170 0.002 0.000 0.280 87 I C 0.306 176.404 176.117 -0.032 0.000 1.027 87 I CA 0.121 61.399 61.300 -0.036 0.000 1.161 87 I CB 1.143 39.086 38.000 -0.094 0.000 1.300 87 I HN 0.813 nan 8.210 nan 0.000 0.463 88 A N 7.967 130.809 122.820 0.036 0.000 2.511 88 A HA 0.674 4.995 4.320 0.002 0.000 0.293 88 A C -2.794 174.767 177.584 -0.039 0.000 1.098 88 A CA -0.803 51.218 52.037 -0.027 0.000 0.643 88 A CB 1.189 20.135 19.000 -0.089 0.000 1.302 88 A HN 0.352 nan 8.150 nan 0.000 0.446 89 P HA 0.315 nan 4.420 nan 0.000 0.225 89 P C -0.877 175.964 177.300 -0.765 0.000 1.813 89 P CA 0.120 62.513 63.100 -1.178 0.000 1.013 89 P CB -0.329 30.258 31.700 -1.855 0.000 1.961 90 L N 2.165 123.265 121.223 -0.206 0.000 2.261 90 L HA 0.313 4.654 4.340 0.002 0.000 0.289 90 L C 0.084 177.039 176.870 0.142 0.000 1.059 90 L CA 0.125 55.027 54.840 0.104 0.000 0.816 90 L CB 0.632 42.852 42.059 0.269 0.000 1.191 90 L HN -0.035 nan 8.230 nan 0.000 0.431 91 T N 6.533 121.140 114.554 0.088 0.000 2.853 91 T HA 0.260 4.612 4.350 0.002 0.000 0.298 91 T C 0.607 175.154 174.700 -0.255 0.000 0.978 91 T CA 0.110 62.212 62.100 0.003 0.000 1.152 91 T CB -0.178 68.666 68.868 -0.039 0.000 0.914 91 T HN 0.411 nan 8.240 nan 0.000 0.539 92 I N 4.556 124.807 120.570 -0.531 0.000 2.517 92 I HA 0.191 4.363 4.170 0.002 0.000 0.285 92 I C 1.182 177.012 176.117 -0.479 0.000 1.106 92 I CA 0.156 60.869 61.300 -0.978 0.000 1.402 92 I CB 0.138 37.661 38.000 -0.795 0.000 1.399 92 I HN 0.727 nan 8.210 nan 0.000 0.535 93 T N 2.940 117.287 114.554 -0.345 0.000 2.865 93 T HA 0.318 4.669 4.350 0.002 0.000 0.294 93 T C 0.397 175.079 174.700 -0.029 0.000 1.119 93 T CA -0.890 61.139 62.100 -0.119 0.000 1.007 93 T CB 1.549 70.403 68.868 -0.024 0.000 1.225 93 T HN 0.347 nan 8.240 nan 0.000 0.515 94 L N 2.302 123.525 121.223 -0.001 0.000 2.017 94 L HA 0.036 4.377 4.340 0.002 0.000 0.208 94 L C 2.696 179.616 176.870 0.083 0.000 1.073 94 L CA 2.551 57.409 54.840 0.030 0.000 0.745 94 L CB -0.984 41.085 42.059 0.016 0.000 0.894 94 L HN 0.778 nan 8.230 nan 0.000 0.432 95 V N -2.257 117.730 119.914 0.122 0.000 2.407 95 V HA -0.225 3.896 4.120 0.002 0.000 0.248 95 V C 2.567 178.821 176.094 0.265 0.000 1.055 95 V CA 1.945 64.379 62.300 0.223 0.000 1.049 95 V CB -1.124 30.864 31.823 0.275 0.000 0.662 95 V HN 0.455 nan 8.190 nan 0.000 0.455 96 R N 0.333 120.961 120.500 0.213 0.000 2.093 96 R HA -0.041 4.301 4.340 0.002 0.000 0.224 96 R C 2.398 178.756 176.300 0.097 0.000 1.101 96 R CA 1.367 57.520 56.100 0.088 0.000 0.979 96 R CB -0.321 30.153 30.300 0.290 0.000 0.877 96 R HN 0.599 nan 8.270 nan 0.000 0.441 97 E N 1.289 121.613 120.200 0.207 0.000 2.265 97 E HA -0.173 4.179 4.350 0.002 0.000 0.196 97 E C 1.200 177.834 176.600 0.056 0.000 0.996 97 E CA 1.165 57.678 56.400 0.189 0.000 0.832 97 E CB 0.155 29.943 29.700 0.146 0.000 0.756 97 E HN 0.328 nan 8.360 nan 0.000 0.491 98 E N -0.762 119.462 120.200 0.039 0.000 2.274 98 E HA -0.099 4.252 4.350 0.002 0.000 0.194 98 E C 1.744 178.319 176.600 -0.042 0.000 0.996 98 E CA 1.222 57.634 56.400 0.019 0.000 0.840 98 E CB 0.366 30.105 29.700 0.066 0.000 0.772 98 E HN 0.377 nan 8.360 nan 0.000 0.491 99 V N -1.551 118.278 119.914 -0.142 0.000 3.612 99 V HA 0.280 4.401 4.120 0.002 0.000 0.268 99 V C 0.672 176.571 176.094 -0.326 0.000 1.365 99 V CA -0.329 61.811 62.300 -0.267 0.000 1.044 99 V CB -0.258 31.276 31.823 -0.480 0.000 0.820 99 V HN 0.118 nan 8.190 nan 0.000 0.444 100 I N -2.807 117.577 120.570 -0.310 0.000 3.074 100 I HA 0.742 4.913 4.170 0.002 0.000 0.310 100 I C -1.574 174.369 176.117 -0.289 0.000 1.153 100 I CA -0.819 60.268 61.300 -0.354 0.000 0.993 100 I CB 2.166 39.853 38.000 -0.521 0.000 1.237 100 I HN -0.211 nan 8.210 nan 0.000 0.443 101 D N 2.373 122.599 120.400 -0.289 0.000 2.210 101 D HA 0.552 5.193 4.640 0.002 0.000 0.249 101 D C -1.314 174.826 176.300 -0.266 0.000 1.062 101 D CA 0.390 54.286 54.000 -0.172 0.000 0.891 101 D CB 1.611 42.347 40.800 -0.106 0.000 1.186 101 D HN 0.301 nan 8.370 nan 0.000 0.432 102 F N 0.548 120.481 119.950 -0.029 0.000 2.520 102 F HA 0.241 4.769 4.527 0.002 0.000 0.322 102 F C 0.954 176.762 175.800 0.013 0.000 1.103 102 F CA -0.815 57.182 58.000 -0.005 0.000 0.926 102 F CB 1.526 40.520 39.000 -0.011 0.000 1.154 102 F HN 0.151 nan 8.300 nan 0.000 0.453 103 S N 2.600 118.459 115.700 0.265 0.000 2.634 103 S HA 0.416 4.887 4.470 0.002 0.000 0.261 103 S C -0.055 174.644 174.600 0.164 0.000 1.271 103 S CA -0.996 57.311 58.200 0.178 0.000 0.985 103 S CB 0.627 63.936 63.200 0.182 0.000 0.968 103 S HN 0.390 nan 8.310 nan 0.000 0.568 104 K N 1.996 122.463 120.400 0.112 0.000 2.319 104 K HA 0.272 4.593 4.320 0.002 0.000 0.265 104 K C -2.297 174.352 176.600 0.081 0.000 1.000 104 K CA -1.879 54.449 56.287 0.067 0.000 0.943 104 K CB -0.364 32.165 32.500 0.049 0.000 0.950 104 K HN 0.554 nan 8.250 nan 0.000 0.485 105 P HA -0.061 nan 4.420 nan 0.000 0.264 105 P C 0.096 177.412 177.300 0.026 0.000 1.183 105 P CA 0.240 63.295 63.100 -0.074 0.000 0.763 105 P CB 0.105 31.705 31.700 -0.166 0.000 0.807 106 F N 0.974 120.987 119.950 0.104 0.000 2.695 106 F HA 0.525 5.053 4.527 0.001 0.000 0.303 106 F C 0.552 176.437 175.800 0.142 0.000 1.091 106 F CA -0.512 57.571 58.000 0.138 0.000 1.300 106 F CB 0.193 39.315 39.000 0.202 0.000 1.071 106 F HN 0.115 nan 8.300 nan 0.000 0.578 107 M N 0.645 120.115 119.600 -0.217 0.000 2.365 107 M HA 0.435 4.916 4.480 0.002 0.000 0.288 107 M C -1.567 174.500 176.300 -0.389 0.000 1.152 107 M CA -0.273 54.905 55.300 -0.204 0.000 0.948 107 M CB 2.094 34.620 32.600 -0.123 0.000 1.729 107 M HN -0.095 nan 8.290 nan 0.000 0.487 108 S N 4.914 120.433 115.700 -0.302 0.000 2.525 108 S HA 0.908 5.379 4.470 0.002 0.000 0.290 108 S C -0.829 173.552 174.600 -0.364 0.000 1.152 108 S CA -0.771 57.236 58.200 -0.321 0.000 1.072 108 S CB 1.266 64.344 63.200 -0.204 0.000 1.027 108 S HN 0.623 nan 8.310 nan 0.000 0.500 109 L N -0.256 120.727 121.223 -0.400 0.000 2.828 109 L HA 1.078 5.419 4.340 0.002 0.000 0.264 109 L C -0.426 176.262 176.870 -0.303 0.000 1.106 109 L CA -0.986 53.642 54.840 -0.354 0.000 0.955 109 L CB 1.159 42.934 42.059 -0.475 0.000 1.558 109 L HN 0.737 nan 8.230 nan 0.000 0.386 110 G N -0.322 108.325 108.800 -0.256 0.000 2.660 110 G HA2 0.619 4.581 3.960 0.002 0.000 0.290 110 G HA3 0.619 4.581 3.960 0.002 0.000 0.290 110 G C -1.561 173.186 174.900 -0.255 0.000 1.432 110 G CA -0.955 43.985 45.100 -0.267 0.000 0.807 110 G HN 0.692 nan 8.290 nan 0.000 0.485 111 I N 1.648 122.008 120.570 -0.350 0.000 2.588 111 I HA 0.340 4.511 4.170 0.002 0.000 0.283 111 I C 0.846 176.843 176.117 -0.200 0.000 1.119 111 I CA 0.226 61.335 61.300 -0.317 0.000 1.419 111 I CB 1.199 38.875 38.000 -0.540 0.000 1.394 111 I HN 0.592 nan 8.210 nan 0.000 0.562 112 S N 6.330 121.962 115.700 -0.113 0.000 2.697 112 S HA 0.716 5.187 4.470 0.002 0.000 0.289 112 S C -0.726 173.855 174.600 -0.032 0.000 1.149 112 S CA -0.969 57.198 58.200 -0.055 0.000 0.850 112 S CB 1.868 65.054 63.200 -0.023 0.000 1.151 112 S HN 0.398 nan 8.310 nan 0.000 0.491 113 I N 1.406 121.970 120.570 -0.010 0.000 2.354 113 I HA 0.410 4.581 4.170 0.002 0.000 0.292 113 I C -0.398 175.732 176.117 0.022 0.000 0.989 113 I CA -0.511 60.783 61.300 -0.010 0.000 1.188 113 I CB 1.714 39.702 38.000 -0.021 0.000 1.342 113 I HN 0.622 nan 8.210 nan 0.000 0.457 114 M N 8.489 128.118 119.600 0.048 0.000 2.227 114 M HA 0.619 5.100 4.480 0.002 0.000 0.335 114 M C -1.078 175.273 176.300 0.086 0.000 1.053 114 M CA -0.516 54.843 55.300 0.099 0.000 0.973 114 M CB 1.308 34.019 32.600 0.186 0.000 1.623 114 M HN 0.611 nan 8.290 nan 0.000 0.434 115 I N 0.787 121.399 120.570 0.070 0.000 3.002 115 I HA 0.601 4.772 4.170 0.002 0.000 0.310 115 I C -1.077 175.083 176.117 0.071 0.000 1.087 115 I CA -1.138 60.198 61.300 0.060 0.000 1.017 115 I CB 1.948 39.968 38.000 0.033 0.000 1.226 115 I HN 0.668 nan 8.210 nan 0.000 0.443 116 K N 2.863 123.307 120.400 0.072 0.000 2.249 116 K HA 0.270 4.591 4.320 0.002 0.000 0.280 116 K C -0.386 176.243 176.600 0.049 0.000 1.033 116 K CA -0.470 55.856 56.287 0.066 0.000 0.946 116 K CB 0.783 33.325 32.500 0.071 0.000 1.005 116 K HN 0.572 nan 8.250 nan 0.000 0.469 117 K N 1.718 122.144 120.400 0.043 0.000 2.530 117 K HA -0.087 4.234 4.320 0.002 0.000 0.280 117 K C 0.791 177.409 176.600 0.030 0.000 1.004 117 K CA 1.230 57.537 56.287 0.034 0.000 1.071 117 K CB 0.196 32.714 32.500 0.030 0.000 0.876 117 K HN 0.980 nan 8.250 nan 0.000 0.487 118 G N 2.214 111.029 108.800 0.025 0.000 2.213 118 G HA2 -0.250 3.711 3.960 0.002 0.000 0.236 118 G HA3 -0.250 3.711 3.960 0.002 0.000 0.236 118 G C 0.232 175.145 174.900 0.021 0.000 0.991 118 G CA 0.034 45.147 45.100 0.021 0.000 0.629 118 G HN 0.583 nan 8.290 nan 0.000 0.517 119 T N 4.037 118.606 114.554 0.024 0.000 2.853 119 T HA 0.435 4.786 4.350 0.002 0.000 0.298 119 T C -1.490 173.217 174.700 0.012 0.000 0.978 119 T CA 0.289 62.403 62.100 0.022 0.000 1.152 119 T CB 1.519 70.403 68.868 0.027 0.000 0.914 119 T HN 0.235 nan 8.240 nan 0.000 0.539 120 P HA 0.271 nan 4.420 nan 0.000 0.235 120 P C -0.920 176.375 177.300 -0.008 0.000 1.765 120 P CA -0.050 63.051 63.100 0.001 0.000 1.034 120 P CB -0.252 31.450 31.700 0.002 0.000 1.984 121 I N 1.448 122.012 120.570 -0.010 0.000 2.571 121 I HA 0.209 4.380 4.170 0.002 0.000 0.289 121 I C 0.858 176.964 176.117 -0.018 0.000 1.115 121 I CA -0.554 60.731 61.300 -0.025 0.000 1.045 121 I CB 2.462 40.438 38.000 -0.041 0.000 1.238 121 I HN 0.079 nan 8.210 nan 0.000 0.424 122 E N 2.733 122.921 120.200 -0.019 0.000 2.541 122 E HA 0.139 4.490 4.350 0.002 0.000 0.219 122 E C 0.083 176.678 176.600 -0.009 0.000 0.922 122 E CA 0.085 56.479 56.400 -0.010 0.000 1.095 122 E CB 1.165 30.861 29.700 -0.006 0.000 1.112 122 E HN 0.703 nan 8.360 nan 0.000 0.516 123 S N -1.280 114.409 115.700 -0.018 0.000 2.672 123 S HA 0.608 5.079 4.470 0.002 0.000 0.271 123 S C 0.662 175.251 174.600 -0.019 0.000 1.171 123 S CA -0.336 57.861 58.200 -0.005 0.000 0.817 123 S CB 1.190 64.393 63.200 0.005 0.000 1.150 123 S HN -0.036 nan 8.310 nan 0.000 0.478 124 A N 0.634 123.475 122.820 0.034 0.000 1.898 124 A HA 0.010 4.331 4.320 0.002 0.000 0.216 124 A C 1.949 179.538 177.584 0.009 0.000 1.181 124 A CA 1.792 53.863 52.037 0.057 0.000 0.620 124 A CB -1.309 17.861 19.000 0.282 0.000 0.819 124 A HN 0.971 nan 8.150 nan 0.000 0.442 125 E N -0.119 120.092 120.200 0.018 0.000 2.097 125 E HA -0.288 4.063 4.350 0.002 0.000 0.196 125 E C 1.337 177.916 176.600 -0.035 0.000 1.000 125 E CA 1.640 58.034 56.400 -0.011 0.000 0.804 125 E CB -0.182 29.506 29.700 -0.019 0.000 0.740 125 E HN 0.558 nan 8.360 nan 0.000 0.454 126 D N 0.197 120.570 120.400 -0.045 0.000 2.123 126 D HA -0.154 4.487 4.640 0.002 0.000 0.196 126 D C 1.976 178.219 176.300 -0.096 0.000 0.992 126 D CA 0.925 54.890 54.000 -0.057 0.000 0.833 126 D CB -0.129 40.641 40.800 -0.050 0.000 0.954 126 D HN 0.231 nan 8.370 nan 0.000 0.455 127 L N 0.523 121.641 121.223 -0.176 0.000 2.093 127 L HA -0.135 4.206 4.340 0.002 0.000 0.208 127 L C 2.400 179.134 176.870 -0.227 0.000 1.085 127 L CA 1.247 55.887 54.840 -0.334 0.000 0.755 127 L CB -0.472 41.124 42.059 -0.772 0.000 0.904 127 L HN 0.096 nan 8.230 nan 0.000 0.435 128 S N -0.629 114.996 115.700 -0.125 0.000 2.428 128 S HA -0.134 4.337 4.470 0.002 0.000 0.230 128 S C 1.665 176.262 174.600 -0.004 0.000 1.014 128 S CA 0.615 58.817 58.200 0.003 0.000 0.957 128 S CB -0.236 62.995 63.200 0.051 0.000 0.784 128 S HN 0.389 nan 8.310 nan 0.000 0.499 129 K N 1.125 121.509 120.400 -0.026 0.000 2.437 129 K HA 0.164 4.485 4.320 0.002 0.000 0.198 129 K C 0.189 176.772 176.600 -0.028 0.000 1.024 129 K CA -0.035 56.239 56.287 -0.021 0.000 1.148 129 K CB 0.157 32.645 32.500 -0.019 0.000 0.860 129 K HN 0.678 nan 8.250 nan 0.000 0.515 130 Q N -1.727 118.049 119.800 -0.041 0.000 2.615 130 Q HA 0.285 4.626 4.340 0.002 0.000 0.298 130 Q C 0.330 176.284 176.000 -0.076 0.000 1.023 130 Q CA -0.859 54.918 55.803 -0.043 0.000 0.768 130 Q CB 1.152 29.870 28.738 -0.033 0.000 1.500 130 Q HN -0.027 nan 8.270 nan 0.000 0.441 131 T N -4.864 109.650 114.554 -0.067 0.000 2.992 131 T HA 0.190 4.541 4.350 0.002 0.000 0.255 131 T C 0.972 175.647 174.700 -0.042 0.000 0.938 131 T CA 0.096 62.135 62.100 -0.101 0.000 0.895 131 T CB -0.056 68.773 68.868 -0.066 0.000 1.221 131 T HN 0.438 nan 8.240 nan 0.000 0.512 132 E N 1.462 121.655 120.200 -0.011 0.000 2.171 132 E HA 0.025 4.376 4.350 0.002 0.000 0.197 132 E C 0.304 176.927 176.600 0.038 0.000 0.997 132 E CA 0.744 57.152 56.400 0.014 0.000 0.810 132 E CB -0.119 29.589 29.700 0.013 0.000 0.738 132 E HN 0.649 nan 8.360 nan 0.000 0.467 133 I N 1.112 121.708 120.570 0.043 0.000 2.328 133 I HA 0.202 4.373 4.170 0.002 0.000 0.287 133 I C 0.164 176.372 176.117 0.151 0.000 1.012 133 I CA -0.634 60.720 61.300 0.090 0.000 1.195 133 I CB 1.478 39.519 38.000 0.068 0.000 1.350 133 I HN -0.150 nan 8.210 nan 0.000 0.464 134 A N 7.143 130.075 122.820 0.186 0.000 2.351 134 A HA 0.638 4.959 4.320 0.002 0.000 0.257 134 A C -0.861 176.830 177.584 0.177 0.000 1.087 134 A CA 0.106 52.282 52.037 0.231 0.000 0.798 134 A CB 0.301 19.491 19.000 0.316 0.000 1.033 134 A HN 0.723 nan 8.150 nan 0.000 0.488 135 Y N -1.767 118.580 120.300 0.078 0.000 2.558 135 Y HA 0.735 5.286 4.550 0.002 0.000 0.333 135 Y C -0.051 175.811 175.900 -0.063 0.000 1.125 135 Y CA -0.485 57.457 58.100 -0.262 0.000 1.039 135 Y CB 0.697 39.042 38.460 -0.193 0.000 1.331 135 Y HN 1.173 nan 8.280 nan 0.000 0.456 136 G N 0.158 108.980 108.800 0.037 0.000 2.619 136 G HA2 0.626 4.587 3.960 0.002 0.000 0.305 136 G HA3 0.626 4.587 3.960 0.002 0.000 0.305 136 G C -1.222 173.821 174.900 0.239 0.000 1.330 136 G CA -0.337 44.791 45.100 0.046 0.000 0.789 136 G HN 1.222 nan 8.290 nan 0.000 0.487 137 T N -2.689 112.107 114.554 0.405 0.000 2.693 137 T HA 0.678 5.029 4.350 0.002 0.000 0.278 137 T C -0.629 174.443 174.700 0.620 0.000 0.994 137 T CA -0.656 61.673 62.100 0.382 0.000 1.033 137 T CB 1.291 70.356 68.868 0.329 0.000 1.342 137 T HN 0.925 nan 8.240 nan 0.000 0.538 138 L N 1.758 123.250 121.223 0.447 0.000 2.453 138 L HA 0.282 4.623 4.340 0.002 0.000 0.272 138 L C 1.386 178.447 176.870 0.319 0.000 1.182 138 L CA 0.401 55.490 54.840 0.415 0.000 0.858 138 L CB 0.163 42.406 42.059 0.307 0.000 1.120 138 L HN 0.920 nan 8.230 nan 0.000 0.474 139 D N 0.858 121.422 120.400 0.273 0.000 2.239 139 D HA -0.116 4.525 4.640 0.002 0.000 0.202 139 D C -0.077 176.236 176.300 0.021 0.000 0.993 139 D CA 1.564 55.643 54.000 0.132 0.000 0.874 139 D CB 0.243 41.123 40.800 0.133 0.000 0.922 139 D HN 0.632 nan 8.370 nan 0.000 0.464 140 S N -2.601 113.153 115.700 0.088 0.000 2.537 140 S HA 0.720 5.191 4.470 0.002 0.000 0.271 140 S C -0.232 174.437 174.600 0.115 0.000 1.148 140 S CA -0.356 57.883 58.200 0.065 0.000 0.868 140 S CB 1.856 65.094 63.200 0.064 0.000 1.115 140 S HN 0.411 nan 8.310 nan 0.000 0.461 141 G N 0.999 109.849 108.800 0.084 0.000 2.369 141 G HA2 0.352 4.313 3.960 0.002 0.000 0.293 141 G HA3 0.352 4.313 3.960 0.002 0.000 0.293 141 G C 0.415 175.334 174.900 0.031 0.000 1.301 141 G CA 0.244 45.388 45.100 0.073 0.000 0.913 141 G HN 1.804 nan 8.290 nan 0.000 0.540 142 S N -1.256 114.439 115.700 -0.009 0.000 2.399 142 S HA -0.076 4.395 4.470 0.002 0.000 0.231 142 S C 2.117 176.710 174.600 -0.012 0.000 1.022 142 S CA 2.573 60.763 58.200 -0.016 0.000 0.983 142 S CB -0.474 62.694 63.200 -0.053 0.000 0.803 142 S HN 0.852 nan 8.310 nan 0.000 0.480 143 T N 2.216 116.763 114.554 -0.011 0.000 2.737 143 T HA -0.015 4.336 4.350 0.002 0.000 0.265 143 T C 1.766 176.590 174.700 0.207 0.000 1.038 143 T CA 1.534 63.663 62.100 0.049 0.000 1.144 143 T CB -0.293 68.603 68.868 0.047 0.000 0.866 143 T HN 0.551 nan 8.240 nan 0.000 0.434 144 K N 0.812 121.309 120.400 0.162 0.000 2.097 144 K HA -0.173 4.148 4.320 0.002 0.000 0.206 144 K C 2.328 178.887 176.600 -0.068 0.000 1.049 144 K CA 1.532 57.905 56.287 0.143 0.000 0.933 144 K CB -0.051 32.478 32.500 0.049 0.000 0.717 144 K HN 0.176 nan 8.250 nan 0.000 0.442 145 E N 0.244 120.402 120.200 -0.070 0.000 2.110 145 E HA -0.202 4.149 4.350 0.002 0.000 0.193 145 E C 1.656 178.144 176.600 -0.187 0.000 0.988 145 E CA 1.260 57.569 56.400 -0.151 0.000 0.804 145 E CB -0.399 29.259 29.700 -0.069 0.000 0.745 145 E HN 0.372 nan 8.360 nan 0.000 0.458 146 F N -0.090 119.705 119.950 -0.258 0.000 2.065 146 F HA -0.197 4.331 4.527 0.002 0.000 0.298 146 F C 1.672 177.203 175.800 -0.448 0.000 1.112 146 F CA 1.698 59.474 58.000 -0.374 0.000 1.212 146 F CB -0.475 38.222 39.000 -0.504 0.000 0.975 146 F HN 0.065 nan 8.300 nan 0.000 0.476 147 F N 0.418 120.224 119.950 -0.240 0.000 2.365 147 F HA -0.044 4.484 4.527 0.002 0.000 0.300 147 F C 2.593 177.928 175.800 -0.774 0.000 1.090 147 F CA 1.472 59.280 58.000 -0.320 0.000 1.408 147 F CB -0.650 38.399 39.000 0.081 0.000 1.060 147 F HN -0.048 nan 8.300 nan 0.000 0.534 148 R N 0.306 120.206 120.500 -1.001 0.000 2.127 148 R HA 0.030 4.371 4.340 0.002 0.000 0.217 148 R C 1.100 177.057 176.300 -0.572 0.000 1.074 148 R CA 0.726 56.029 56.100 -1.329 0.000 0.991 148 R CB 0.150 29.802 30.300 -1.081 0.000 0.895 148 R HN -0.076 nan 8.270 nan 0.000 0.450 149 R N 0.532 120.767 120.500 -0.442 0.000 2.702 149 R HA 0.183 4.524 4.340 0.002 0.000 0.314 149 R C -0.438 175.668 176.300 -0.324 0.000 1.152 149 R CA -0.021 55.903 56.100 -0.293 0.000 1.097 149 R CB 0.686 30.848 30.300 -0.230 0.000 1.343 149 R HN -0.016 nan 8.270 nan 0.000 0.575 150 S N 0.648 116.143 115.700 -0.341 0.000 2.442 150 S HA 0.306 4.777 4.470 0.002 0.000 0.297 150 S C 0.827 175.376 174.600 -0.086 0.000 1.131 150 S CA -0.559 57.461 58.200 -0.300 0.000 1.092 150 S CB 0.895 63.868 63.200 -0.377 0.000 0.998 150 S HN 0.012 nan 8.310 nan 0.000 0.478 151 K N 3.175 123.537 120.400 -0.063 0.000 2.334 151 K HA 0.213 4.534 4.320 0.002 0.000 0.195 151 K C 0.038 176.634 176.600 -0.007 0.000 1.045 151 K CA 0.148 56.424 56.287 -0.018 0.000 1.004 151 K CB -0.272 32.212 32.500 -0.026 0.000 0.837 151 K HN 0.542 nan 8.250 nan 0.000 0.510 152 I N 2.033 122.598 120.570 -0.009 0.000 2.742 152 I HA -0.115 4.056 4.170 0.002 0.000 0.287 152 I C 1.690 177.752 176.117 -0.092 0.000 1.186 152 I CA 0.067 61.313 61.300 -0.091 0.000 1.417 152 I CB 0.495 38.358 38.000 -0.229 0.000 1.377 152 I HN 0.102 nan 8.210 nan 0.000 0.556 153 A N 6.270 129.038 122.820 -0.086 0.000 1.894 153 A HA -0.225 4.096 4.320 0.002 0.000 0.220 153 A C 2.251 179.818 177.584 -0.028 0.000 1.237 153 A CA 2.636 54.649 52.037 -0.040 0.000 0.660 153 A CB -1.046 17.926 19.000 -0.047 0.000 0.835 153 A HN 0.590 nan 8.150 nan 0.000 0.461 154 V N -0.902 118.926 119.914 -0.144 0.000 2.233 154 V HA -0.289 3.832 4.120 0.002 0.000 0.247 154 V C 2.401 178.578 176.094 0.138 0.000 1.050 154 V CA 2.402 64.647 62.300 -0.090 0.000 1.010 154 V CB -1.156 30.511 31.823 -0.260 0.000 0.637 154 V HN 0.551 nan 8.190 nan 0.000 0.444 155 F N 0.832 120.903 119.950 0.201 0.000 2.102 155 F HA -0.155 4.373 4.527 0.002 0.000 0.298 155 F C 2.321 178.336 175.800 0.358 0.000 1.105 155 F CA 1.482 59.683 58.000 0.336 0.000 1.239 155 F CB -1.372 37.709 39.000 0.134 0.000 0.991 155 F HN 0.297 nan 8.300 nan 0.000 0.474 156 D N 0.238 120.864 120.400 0.376 0.000 2.133 156 D HA -0.236 4.405 4.640 0.002 0.000 0.195 156 D C 2.237 178.742 176.300 0.343 0.000 0.997 156 D CA 1.661 55.855 54.000 0.323 0.000 0.840 156 D CB -0.139 40.770 40.800 0.182 0.000 0.947 156 D HN 0.210 nan 8.370 nan 0.000 0.452 157 K N -0.644 119.916 120.400 0.266 0.000 2.097 157 K HA -0.134 4.187 4.320 0.002 0.000 0.206 157 K C 2.150 178.935 176.600 0.309 0.000 1.049 157 K CA 1.048 57.472 56.287 0.229 0.000 0.933 157 K CB -0.069 32.525 32.500 0.157 0.000 0.717 157 K HN 0.240 nan 8.250 nan 0.000 0.442 158 M N -0.503 119.345 119.600 0.414 0.000 2.175 158 M HA -0.173 4.308 4.480 0.002 0.000 0.264 158 M C 2.016 178.602 176.300 0.477 0.000 1.063 158 M CA 1.415 57.015 55.300 0.501 0.000 1.119 158 M CB -0.375 32.538 32.600 0.520 0.000 1.377 158 M HN 0.407 nan 8.290 nan 0.000 0.415 159 W N 1.137 122.614 121.300 0.296 0.000 2.355 159 W HA -0.200 4.461 4.660 0.002 0.000 0.309 159 W C 1.742 178.355 176.519 0.157 0.000 1.206 159 W CA 1.681 59.164 57.345 0.230 0.000 1.284 159 W CB -0.270 29.345 29.460 0.258 0.000 1.145 159 W HN 0.147 nan 8.180 nan 0.000 0.502 160 T N 0.521 115.109 114.554 0.058 0.000 2.665 160 T HA -0.348 4.003 4.350 0.002 0.000 0.268 160 T C 1.319 175.928 174.700 -0.151 0.000 1.035 160 T CA 2.222 64.259 62.100 -0.105 0.000 1.151 160 T CB -1.027 67.871 68.868 0.050 0.000 0.862 160 T HN 0.389 nan 8.240 nan 0.000 0.438 161 Y N 1.339 121.566 120.300 -0.120 0.000 2.114 161 Y HA -0.097 4.454 4.550 0.002 0.000 0.284 161 Y C 2.347 178.069 175.900 -0.297 0.000 1.143 161 Y CA 1.278 59.274 58.100 -0.174 0.000 1.135 161 Y CB -0.556 37.828 38.460 -0.128 0.000 0.980 161 Y HN 0.117 nan 8.280 nan 0.000 0.499 162 M N 0.679 119.863 119.600 -0.692 0.000 2.065 162 M HA -0.243 4.239 4.480 0.002 0.000 0.259 162 M C 2.468 178.374 176.300 -0.658 0.000 1.069 162 M CA 2.499 57.303 55.300 -0.826 0.000 1.110 162 M CB -0.440 31.975 32.600 -0.308 0.000 1.328 162 M HN 0.357 nan 8.290 nan 0.000 0.405 163 R N -0.512 119.554 120.500 -0.724 0.000 2.105 163 R HA -0.100 4.241 4.340 0.002 0.000 0.239 163 R C 1.624 177.717 176.300 -0.345 0.000 1.135 163 R CA 2.069 57.800 56.100 -0.615 0.000 0.967 163 R CB -0.719 28.890 30.300 -1.152 0.000 0.861 163 R HN 0.201 nan 8.270 nan 0.000 0.442 164 S N 0.668 116.135 115.700 -0.388 0.000 2.503 164 S HA 0.279 4.750 4.470 0.002 0.000 0.217 164 S C 0.859 175.291 174.600 -0.279 0.000 0.999 164 S CA 0.037 58.080 58.200 -0.261 0.000 0.914 164 S CB 0.385 63.465 63.200 -0.200 0.000 0.782 164 S HN 0.589 nan 8.310 nan 0.000 0.520 165 A N 1.792 124.330 122.820 -0.469 0.000 2.615 165 A HA 0.291 4.612 4.320 0.002 0.000 0.230 165 A C 0.301 177.721 177.584 -0.274 0.000 1.062 165 A CA 0.501 52.244 52.037 -0.490 0.000 0.758 165 A CB 0.012 18.493 19.000 -0.865 0.000 0.995 165 A HN 0.282 nan 8.150 nan 0.000 0.511 166 E N 0.705 120.794 120.200 -0.186 0.000 2.343 166 E HA 0.496 4.847 4.350 0.002 0.000 0.286 166 E C -2.539 174.015 176.600 -0.077 0.000 0.915 166 E CA -1.066 55.266 56.400 -0.114 0.000 0.784 166 E CB 0.924 30.575 29.700 -0.081 0.000 1.251 166 E HN 0.681 nan 8.360 nan 0.000 0.407 167 P HA 0.196 nan 4.420 nan 0.000 0.272 167 P C -0.148 177.084 177.300 -0.115 0.000 1.240 167 P CA -0.547 62.507 63.100 -0.076 0.000 0.791 167 P CB 0.952 32.615 31.700 -0.061 0.000 0.978 168 S N -0.360 115.284 115.700 -0.094 0.000 2.571 168 S HA -0.011 4.460 4.470 0.002 0.000 0.298 168 S C 1.108 175.594 174.600 -0.189 0.000 1.280 168 S CA -0.064 58.065 58.200 -0.118 0.000 1.052 168 S CB -0.114 63.102 63.200 0.027 0.000 0.799 168 S HN 0.383 nan 8.310 nan 0.000 0.501 169 V N 2.658 122.338 119.914 -0.390 0.000 3.578 169 V HA 0.478 4.599 4.120 0.002 0.000 0.290 169 V C -0.009 175.974 176.094 -0.186 0.000 1.376 169 V CA -0.322 61.818 62.300 -0.266 0.000 1.083 169 V CB -0.876 30.762 31.823 -0.308 0.000 0.911 169 V HN 0.588 nan 8.190 nan 0.000 0.433 170 F N 2.054 122.069 119.950 0.109 0.000 2.375 170 F HA 0.703 5.231 4.527 0.002 0.000 0.333 170 F C 0.328 176.205 175.800 0.129 0.000 1.104 170 F CA -0.880 57.218 58.000 0.164 0.000 1.149 170 F CB 1.544 40.621 39.000 0.129 0.000 1.190 170 F HN 0.053 nan 8.300 nan 0.000 0.533 171 V N 0.648 120.783 119.914 0.368 0.000 2.864 171 V HA 0.574 4.695 4.120 0.002 0.000 0.314 171 V C 0.601 176.816 176.094 0.202 0.000 1.073 171 V CA -1.167 61.253 62.300 0.200 0.000 0.956 171 V CB 1.988 33.863 31.823 0.088 0.000 1.023 171 V HN 0.769 nan 8.190 nan 0.000 0.435 172 R N 1.184 121.761 120.500 0.129 0.000 2.090 172 R HA 0.125 4.466 4.340 0.002 0.000 0.228 172 R C 0.820 177.201 176.300 0.136 0.000 1.110 172 R CA 1.561 57.732 56.100 0.119 0.000 0.973 172 R CB -0.083 30.262 30.300 0.075 0.000 0.869 172 R HN 1.002 nan 8.270 nan 0.000 0.440 173 T N -5.151 109.478 114.554 0.124 0.000 2.864 173 T HA 0.220 4.571 4.350 0.002 0.000 0.299 173 T C 0.794 175.585 174.700 0.152 0.000 1.166 173 T CA -0.875 61.312 62.100 0.145 0.000 1.007 173 T CB 1.981 70.904 68.868 0.091 0.000 1.219 173 T HN -0.175 nan 8.240 nan 0.000 0.506 174 T N 1.177 115.858 114.554 0.211 0.000 2.746 174 T HA -0.022 4.329 4.350 0.002 0.000 0.267 174 T C 2.411 177.166 174.700 0.090 0.000 1.039 174 T CA 1.624 63.865 62.100 0.235 0.000 1.142 174 T CB -0.856 68.195 68.868 0.303 0.000 0.866 174 T HN 0.856 nan 8.240 nan 0.000 0.444 175 A N 1.437 124.307 122.820 0.083 0.000 1.917 175 A HA -0.207 4.114 4.320 0.002 0.000 0.219 175 A C 2.222 179.797 177.584 -0.016 0.000 1.182 175 A CA 2.078 54.142 52.037 0.045 0.000 0.633 175 A CB -0.668 18.360 19.000 0.047 0.000 0.819 175 A HN 0.634 nan 8.150 nan 0.000 0.448 176 E N -0.700 119.481 120.200 -0.032 0.000 2.072 176 E HA -0.103 4.248 4.350 0.002 0.000 0.191 176 E C 2.088 178.573 176.600 -0.191 0.000 0.985 176 E CA 0.990 57.344 56.400 -0.077 0.000 0.801 176 E CB -0.423 29.252 29.700 -0.040 0.000 0.750 176 E HN 0.519 nan 8.360 nan 0.000 0.452 177 G N 0.493 109.078 108.800 -0.357 0.000 2.418 177 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 177 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 177 G C 1.647 176.241 174.900 -0.510 0.000 1.158 177 G CA 0.941 45.502 45.100 -0.898 0.000 0.771 177 G HN 0.229 nan 8.290 nan 0.000 0.545 178 V N 1.552 121.320 119.914 -0.243 0.000 2.295 178 V HA -0.117 4.004 4.120 0.002 0.000 0.246 178 V C 3.328 179.417 176.094 -0.008 0.000 1.049 178 V CA 1.997 64.283 62.300 -0.024 0.000 1.024 178 V CB -0.857 30.999 31.823 0.056 0.000 0.648 178 V HN 0.468 nan 8.190 nan 0.000 0.447 179 A N -0.079 122.719 122.820 -0.037 0.000 1.933 179 A HA -0.257 4.064 4.320 0.002 0.000 0.218 179 A C 2.395 179.956 177.584 -0.038 0.000 1.175 179 A CA 2.046 54.068 52.037 -0.026 0.000 0.628 179 A CB -0.565 18.416 19.000 -0.032 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.444 180 R N -0.463 119.983 120.500 -0.090 0.000 2.081 180 R HA -0.086 4.255 4.340 0.002 0.000 0.235 180 R C 1.907 178.216 176.300 0.015 0.000 1.131 180 R CA 1.699 57.712 56.100 -0.145 0.000 0.960 180 R CB -0.372 29.693 30.300 -0.391 0.000 0.856 180 R HN 0.301 nan 8.270 nan 0.000 0.436 181 V N 0.883 120.897 119.914 0.166 0.000 2.295 181 V HA -0.226 3.895 4.120 0.002 0.000 0.246 181 V C 2.368 178.542 176.094 0.134 0.000 1.049 181 V CA 1.970 64.426 62.300 0.259 0.000 1.024 181 V CB -0.504 31.466 31.823 0.244 0.000 0.648 181 V HN 0.373 nan 8.190 nan 0.000 0.447 182 R N 0.715 121.264 120.500 0.082 0.000 2.120 182 R HA -0.143 4.198 4.340 0.002 0.000 0.234 182 R C 1.941 178.266 176.300 0.041 0.000 1.123 182 R CA 1.515 57.648 56.100 0.055 0.000 0.975 182 R CB -0.189 30.134 30.300 0.038 0.000 0.866 182 R HN 0.647 nan 8.270 nan 0.000 0.446 183 K N -0.924 119.493 120.400 0.028 0.000 2.440 183 K HA 0.219 4.540 4.320 0.002 0.000 0.206 183 K C 0.324 176.936 176.600 0.020 0.000 1.025 183 K CA 0.137 56.434 56.287 0.016 0.000 1.135 183 K CB 0.989 33.487 32.500 -0.003 0.000 0.856 183 K HN -0.182 nan 8.250 nan 0.000 0.502 184 S N 1.731 117.459 115.700 0.046 0.000 2.583 184 S HA 0.128 4.599 4.470 0.002 0.000 0.239 184 S C -0.282 174.359 174.600 0.068 0.000 0.966 184 S CA -0.478 57.758 58.200 0.059 0.000 0.973 184 S CB 0.094 63.359 63.200 0.108 0.000 0.794 184 S HN 0.280 nan 8.310 nan 0.000 0.463 185 K N 0.525 120.957 120.400 0.053 0.000 2.971 185 K HA -0.237 4.084 4.320 0.002 0.000 0.265 185 K C 0.903 177.537 176.600 0.057 0.000 1.052 185 K CA 0.841 57.156 56.287 0.047 0.000 0.780 185 K CB -2.390 30.132 32.500 0.037 0.000 1.214 185 K HN 0.796 nan 8.250 nan 0.000 0.478 186 G N -0.113 108.734 108.800 0.077 0.000 2.141 186 G HA2 -0.305 3.656 3.960 0.002 0.000 0.242 186 G HA3 -0.305 3.656 3.960 0.002 0.000 0.242 186 G C 0.498 175.453 174.900 0.092 0.000 0.982 186 G CA 0.480 45.628 45.100 0.080 0.000 0.662 186 G HN 0.210 nan 8.290 nan 0.000 0.527 187 K N -0.780 119.689 120.400 0.115 0.000 2.417 187 K HA 0.301 4.623 4.320 0.002 0.000 0.196 187 K C -0.196 176.535 176.600 0.217 0.000 1.023 187 K CA -0.160 56.204 56.287 0.128 0.000 1.122 187 K CB 0.241 32.801 32.500 0.101 0.000 0.850 187 K HN 0.607 nan 8.250 nan 0.000 0.521 188 Y N -0.095 120.251 120.300 0.078 0.000 2.441 188 Y HA 0.476 5.027 4.550 0.002 0.000 0.334 188 Y C -1.579 174.404 175.900 0.138 0.000 1.061 188 Y CA -1.292 56.874 58.100 0.109 0.000 1.032 188 Y CB 1.550 40.057 38.460 0.079 0.000 1.266 188 Y HN -0.032 nan 8.280 nan 0.000 0.441 189 A N 4.927 127.498 122.820 -0.415 0.000 2.350 189 A HA 0.645 4.966 4.320 0.002 0.000 0.324 189 A C -2.429 174.909 177.584 -0.410 0.000 1.118 189 A CA -0.573 51.321 52.037 -0.238 0.000 0.783 189 A CB 0.842 19.775 19.000 -0.112 0.000 1.236 189 A HN 0.687 nan 8.150 nan 0.000 0.457 190 Y N 2.031 122.196 120.300 -0.224 0.000 2.335 190 Y HA 0.593 5.144 4.550 0.001 0.000 0.338 190 Y C -0.925 174.988 175.900 0.021 0.000 0.977 190 Y CA -1.156 56.897 58.100 -0.078 0.000 1.114 190 Y CB 1.304 39.845 38.460 0.136 0.000 1.182 190 Y HN 0.555 nan 8.280 nan 0.000 0.463 191 L N 8.211 129.211 121.223 -0.372 0.000 2.260 191 L HA 0.521 4.862 4.340 0.002 0.000 0.289 191 L C -0.515 176.049 176.870 -0.510 0.000 1.057 191 L CA -0.269 54.406 54.840 -0.275 0.000 0.811 191 L CB 0.341 42.370 42.059 -0.049 0.000 1.184 191 L HN 0.662 nan 8.230 nan 0.000 0.429 192 L N -0.131 120.901 121.223 -0.317 0.000 2.502 192 L HA 0.638 4.979 4.340 0.002 0.000 0.253 192 L C -0.847 175.977 176.870 -0.077 0.000 1.070 192 L CA -1.136 53.572 54.840 -0.220 0.000 0.871 192 L CB 1.787 43.764 42.059 -0.136 0.000 1.487 192 L HN 0.329 nan 8.230 nan 0.000 0.408 193 E N 0.656 120.843 120.200 -0.021 0.000 2.392 193 E HA 0.071 4.422 4.350 0.002 0.000 0.264 193 E C 0.903 177.534 176.600 0.052 0.000 1.024 193 E CA 0.432 56.826 56.400 -0.010 0.000 0.903 193 E CB 1.319 31.041 29.700 0.038 0.000 0.963 193 E HN 0.756 nan 8.360 nan 0.000 0.432 194 S N 1.931 117.630 115.700 -0.002 0.000 2.387 194 S HA -0.283 4.189 4.470 0.002 0.000 0.230 194 S C 1.980 176.659 174.600 0.132 0.000 1.035 194 S CA 1.955 60.177 58.200 0.037 0.000 1.014 194 S CB -0.948 62.234 63.200 -0.030 0.000 0.836 194 S HN 0.741 nan 8.310 nan 0.000 0.466 195 T N 0.662 115.309 114.554 0.155 0.000 2.652 195 T HA -0.128 4.223 4.350 0.002 0.000 0.267 195 T C 1.771 176.808 174.700 0.562 0.000 1.039 195 T CA 1.739 64.035 62.100 0.328 0.000 1.153 195 T CB -0.672 68.455 68.868 0.432 0.000 0.863 195 T HN 0.302 nan 8.240 nan 0.000 0.428 196 M N 1.972 121.849 119.600 0.462 0.000 2.117 196 M HA 0.059 4.540 4.480 0.002 0.000 0.262 196 M C 2.347 178.867 176.300 0.367 0.000 1.065 196 M CA 1.080 56.630 55.300 0.417 0.000 1.114 196 M CB -1.036 31.779 32.600 0.357 0.000 1.361 196 M HN 0.241 nan 8.290 nan 0.000 0.408 197 N N 0.569 119.441 118.700 0.285 0.000 2.043 197 N HA -0.189 4.552 4.740 0.002 0.000 0.193 197 N C 1.529 177.181 175.510 0.237 0.000 1.037 197 N CA 1.753 54.938 53.050 0.226 0.000 0.851 197 N CB -0.109 38.472 38.487 0.157 0.000 1.027 197 N HN 0.495 nan 8.380 nan 0.000 0.422 198 E N -1.086 119.286 120.200 0.287 0.000 2.085 198 E HA -0.230 4.121 4.350 0.002 0.000 0.194 198 E C 1.807 178.615 176.600 0.346 0.000 0.994 198 E CA 1.079 57.672 56.400 0.321 0.000 0.801 198 E CB -0.323 29.595 29.700 0.362 0.000 0.743 198 E HN 0.484 nan 8.360 nan 0.000 0.453 199 Y N 1.627 122.085 120.300 0.263 0.000 2.114 199 Y HA -0.228 4.323 4.550 0.002 0.000 0.284 199 Y C 2.046 177.933 175.900 -0.021 0.000 1.143 199 Y CA 1.334 59.410 58.100 -0.041 0.000 1.135 199 Y CB -0.147 38.101 38.460 -0.353 0.000 0.980 199 Y HN -0.051 nan 8.280 nan 0.000 0.499 200 I N 1.010 121.558 120.570 -0.036 0.000 2.286 200 I HA -0.285 3.887 4.170 0.002 0.000 0.248 200 I C 2.396 178.459 176.117 -0.089 0.000 1.115 200 I CA 1.844 63.077 61.300 -0.111 0.000 1.392 200 I CB -1.404 36.648 38.000 0.086 0.000 1.065 200 I HN 0.453 nan 8.210 nan 0.000 0.418 201 E N 0.541 120.747 120.200 0.009 0.000 2.331 201 E HA -0.220 4.131 4.350 0.002 0.000 0.199 201 E C 1.257 177.860 176.600 0.005 0.000 1.008 201 E CA 0.863 57.286 56.400 0.037 0.000 0.843 201 E CB 0.250 30.009 29.700 0.098 0.000 0.761 201 E HN 0.428 nan 8.360 nan 0.000 0.507 202 Q N 0.334 120.096 119.800 -0.063 0.000 2.188 202 Q HA 0.147 4.488 4.340 0.002 0.000 0.212 202 Q C -0.439 175.462 176.000 -0.164 0.000 0.846 202 Q CA 0.093 55.857 55.803 -0.066 0.000 0.989 202 Q CB 0.814 29.541 28.738 -0.019 0.000 1.114 202 Q HN 0.054 nan 8.270 nan 0.000 0.488 203 R N 0.449 120.826 120.500 -0.205 0.000 2.740 203 R HA 0.450 4.791 4.340 0.002 0.000 0.282 203 R C 0.020 176.264 176.300 -0.094 0.000 0.969 203 R CA -0.700 55.281 56.100 -0.198 0.000 0.918 203 R CB 1.459 31.567 30.300 -0.322 0.000 1.175 203 R HN -0.052 nan 8.270 nan 0.000 0.464 204 K N 2.326 122.690 120.400 -0.061 0.000 2.276 204 K HA 0.091 4.412 4.320 0.002 0.000 0.259 204 K C -1.274 175.313 176.600 -0.021 0.000 1.001 204 K CA -1.056 55.215 56.287 -0.028 0.000 0.927 204 K CB 0.426 32.917 32.500 -0.015 0.000 0.969 204 K HN 0.332 nan 8.250 nan 0.000 0.490 205 P HA 0.000 nan 4.420 nan 0.000 0.252 205 P C -0.679 176.622 177.300 0.001 0.000 1.265 205 P CA 0.149 63.249 63.100 0.000 0.000 0.775 205 P CB -0.465 31.239 31.700 0.007 0.000 1.128 206 c N 1.264 119.860 118.600 -0.006 0.000 4.056 206 c HA -0.114 4.457 4.570 0.002 0.000 0.302 206 c C 1.026 175.124 174.090 0.014 0.000 1.356 206 c CA 0.932 57.261 56.329 0.001 0.000 2.074 206 c CB -3.049 39.462 42.510 0.003 0.000 1.328 206 c HN 0.532 nan 8.230 nan 0.000 0.684 207 D N -0.777 119.634 120.400 0.019 0.000 2.469 207 D HA 0.172 4.813 4.640 0.002 0.000 0.215 207 D C 0.525 176.849 176.300 0.039 0.000 1.154 207 D CA 0.671 54.688 54.000 0.028 0.000 0.832 207 D CB 0.033 40.849 40.800 0.027 0.000 1.008 207 D HN 0.686 nan 8.370 nan 0.000 0.506 208 T N -2.694 111.885 114.554 0.042 0.000 2.932 208 T HA 0.738 5.089 4.350 0.002 0.000 0.289 208 T C -0.157 174.577 174.700 0.058 0.000 1.039 208 T CA -0.874 61.261 62.100 0.059 0.000 1.024 208 T CB 2.334 71.247 68.868 0.075 0.000 1.090 208 T HN -0.016 nan 8.240 nan 0.000 0.496 209 M N 1.330 120.969 119.600 0.065 0.000 2.484 209 M HA 0.412 4.893 4.480 0.002 0.000 0.289 209 M C -1.049 175.291 176.300 0.066 0.000 1.206 209 M CA -0.816 54.521 55.300 0.061 0.000 0.892 209 M CB 3.084 35.712 32.600 0.047 0.000 1.712 209 M HN 0.803 nan 8.290 nan 0.000 0.462 210 K N 2.785 123.226 120.400 0.068 0.000 2.262 210 K HA 0.552 4.873 4.320 0.002 0.000 0.282 210 K C -1.778 174.848 176.600 0.043 0.000 1.066 210 K CA -0.356 55.970 56.287 0.064 0.000 0.901 210 K CB 1.284 33.831 32.500 0.078 0.000 1.089 210 K HN 0.564 nan 8.250 nan 0.000 0.476 211 V N 4.451 124.384 119.914 0.030 0.000 2.628 211 V HA 0.732 4.853 4.120 0.002 0.000 0.306 211 V C 0.061 176.163 176.094 0.012 0.000 1.045 211 V CA 0.930 63.242 62.300 0.019 0.000 0.905 211 V CB 1.042 32.872 31.823 0.012 0.000 0.997 211 V HN 1.167 nan 8.190 nan 0.000 0.436 212 G N 4.135 112.941 108.800 0.010 0.000 2.796 212 G HA2 0.125 4.086 3.960 0.002 0.000 0.226 212 G HA3 0.125 4.086 3.960 0.002 0.000 0.226 212 G C 0.229 175.133 174.900 0.007 0.000 1.381 212 G CA -0.174 44.931 45.100 0.009 0.000 0.867 212 G HN 1.706 nan 8.290 nan 0.000 0.552 213 G N -0.728 108.076 108.800 0.007 0.000 2.535 213 G HA2 0.554 4.516 3.960 0.002 0.000 0.303 213 G HA3 0.554 4.516 3.960 0.002 0.000 0.303 213 G C 0.009 174.901 174.900 -0.014 0.000 1.237 213 G CA -0.209 44.889 45.100 -0.004 0.000 0.986 213 G HN 0.835 nan 8.290 nan 0.000 0.494 214 N N -0.705 117.971 118.700 -0.039 0.000 2.508 214 N HA 0.108 4.849 4.740 0.002 0.000 0.264 214 N C 1.050 176.511 175.510 -0.081 0.000 1.216 214 N CA -0.543 52.457 53.050 -0.083 0.000 0.943 214 N CB 1.551 39.968 38.487 -0.116 0.000 1.113 214 N HN 0.141 nan 8.380 nan 0.000 0.447 215 L N 0.610 121.736 121.223 -0.162 0.000 2.418 215 L HA 0.060 4.401 4.340 0.002 0.000 0.218 215 L C 0.526 177.252 176.870 -0.240 0.000 1.125 215 L CA 1.111 55.849 54.840 -0.169 0.000 0.835 215 L CB -0.655 41.137 42.059 -0.444 0.000 0.953 215 L HN 0.684 nan 8.230 nan 0.000 0.454 216 D N -4.193 116.006 120.400 -0.336 0.000 2.768 216 D HA 0.367 5.008 4.640 0.002 0.000 0.327 216 D C -0.873 175.281 176.300 -0.243 0.000 1.302 216 D CA -0.671 53.157 54.000 -0.288 0.000 0.897 216 D CB 0.917 41.419 40.800 -0.498 0.000 1.420 216 D HN -0.270 nan 8.370 nan 0.000 0.494 217 S N -1.056 114.524 115.700 -0.200 0.000 2.538 217 S HA 0.796 5.267 4.470 0.002 0.000 0.288 217 S C -0.748 173.728 174.600 -0.207 0.000 1.108 217 S CA -0.877 57.209 58.200 -0.190 0.000 0.971 217 S CB 1.527 64.646 63.200 -0.136 0.000 1.041 217 S HN 0.696 nan 8.310 nan 0.000 0.483 218 K N 0.497 120.748 120.400 -0.248 0.000 2.644 218 K HA 0.773 5.094 4.320 0.002 0.000 0.284 218 K C -0.639 175.758 176.600 -0.338 0.000 1.023 218 K CA -1.299 54.830 56.287 -0.264 0.000 0.809 218 K CB 0.650 32.992 32.500 -0.264 0.000 1.504 218 K HN 0.707 nan 8.250 nan 0.000 0.365 219 G N -0.455 108.126 108.800 -0.364 0.000 2.708 219 G HA2 0.582 4.543 3.960 0.002 0.000 0.289 219 G HA3 0.582 4.543 3.960 0.002 0.000 0.289 219 G C -2.006 172.637 174.900 -0.429 0.000 1.416 219 G CA -0.637 44.184 45.100 -0.465 0.000 0.829 219 G HN 0.278 nan 8.290 nan 0.000 0.480 220 Y N -0.440 119.553 120.300 -0.511 0.000 2.334 220 Y HA 0.716 5.267 4.550 0.002 0.000 0.328 220 Y C 0.872 176.410 175.900 -0.603 0.000 1.130 220 Y CA -0.968 56.761 58.100 -0.618 0.000 1.163 220 Y CB 2.033 39.915 38.460 -0.964 0.000 1.207 220 Y HN 0.739 nan 8.280 nan 0.000 0.471 221 G N 1.944 110.754 108.800 0.017 0.000 2.612 221 G HA2 0.619 4.580 3.960 0.002 0.000 0.298 221 G HA3 0.619 4.580 3.960 0.002 0.000 0.298 221 G C -1.504 173.744 174.900 0.580 0.000 1.336 221 G CA -0.927 44.357 45.100 0.306 0.000 0.953 221 G HN 0.540 nan 8.290 nan 0.000 0.482 222 I N 1.644 122.519 120.570 0.509 0.000 2.352 222 I HA 0.425 4.596 4.170 0.002 0.000 0.290 222 I C 0.864 177.062 176.117 0.135 0.000 1.036 222 I CA -0.248 61.234 61.300 0.303 0.000 1.336 222 I CB 1.383 39.500 38.000 0.196 0.000 1.407 222 I HN 0.528 nan 8.210 nan 0.000 0.497 223 A N 5.122 127.912 122.820 -0.049 0.000 2.295 223 A HA 0.872 5.194 4.320 0.002 0.000 0.318 223 A C -0.026 177.412 177.584 -0.242 0.000 1.134 223 A CA -0.341 51.484 52.037 -0.354 0.000 0.827 223 A CB 1.065 19.640 19.000 -0.710 0.000 1.136 223 A HN 0.717 nan 8.150 nan 0.000 0.493 224 T N -1.124 113.265 114.554 -0.274 0.000 2.883 224 T HA 0.685 5.036 4.350 0.002 0.000 0.301 224 T C -3.256 171.309 174.700 -0.225 0.000 1.158 224 T CA -1.904 60.076 62.100 -0.199 0.000 1.007 224 T CB 1.403 70.190 68.868 -0.134 0.000 1.186 224 T HN 0.299 nan 8.240 nan 0.000 0.499 225 P HA 0.224 nan 4.420 nan 0.000 0.265 225 P C -0.406 176.796 177.300 -0.164 0.000 1.193 225 P CA -0.333 62.653 63.100 -0.189 0.000 0.765 225 P CB 0.329 31.940 31.700 -0.149 0.000 0.823 226 K N 2.830 123.127 120.400 -0.173 0.000 2.511 226 K HA 0.198 4.519 4.320 0.002 0.000 0.280 226 K C 1.365 177.908 176.600 -0.095 0.000 1.008 226 K CA 1.605 57.814 56.287 -0.131 0.000 1.050 226 K CB -0.963 31.461 32.500 -0.127 0.000 0.889 226 K HN 0.709 nan 8.250 nan 0.000 0.484 227 G N 1.986 110.742 108.800 -0.073 0.000 2.225 227 G HA2 -0.313 3.648 3.960 0.002 0.000 0.254 227 G HA3 -0.313 3.648 3.960 0.002 0.000 0.254 227 G C 0.216 175.083 174.900 -0.054 0.000 0.988 227 G CA 0.352 45.420 45.100 -0.055 0.000 0.625 227 G HN 0.886 nan 8.290 nan 0.000 0.527 228 S N 0.691 116.350 115.700 -0.069 0.000 2.558 228 S HA 0.376 4.847 4.470 0.002 0.000 0.291 228 S C 2.023 176.593 174.600 -0.049 0.000 1.306 228 S CA 1.095 59.254 58.200 -0.068 0.000 1.056 228 S CB 0.807 63.954 63.200 -0.089 0.000 0.836 228 S HN 1.622 nan 8.310 nan 0.000 0.504 229 S N 4.770 120.444 115.700 -0.045 0.000 2.387 229 S HA -0.073 4.398 4.470 0.002 0.000 0.226 229 S C 1.737 176.325 174.600 -0.020 0.000 1.026 229 S CA 0.591 58.775 58.200 -0.028 0.000 0.972 229 S CB -0.474 62.711 63.200 -0.025 0.000 0.814 229 S HN 0.615 nan 8.310 nan 0.000 0.477 230 L N 2.667 123.867 121.223 -0.039 0.000 2.201 230 L HA 0.201 4.542 4.340 0.002 0.000 0.212 230 L C 2.499 179.370 176.870 0.002 0.000 1.105 230 L CA 1.191 56.017 54.840 -0.023 0.000 0.775 230 L CB -1.446 40.558 42.059 -0.092 0.000 0.913 230 L HN 0.461 nan 8.230 nan 0.000 0.440 231 G N -0.476 108.313 108.800 -0.017 0.000 2.529 231 G HA2 -0.418 3.543 3.960 0.002 0.000 0.219 231 G HA3 -0.418 3.543 3.960 0.002 0.000 0.219 231 G C 1.569 176.481 174.900 0.019 0.000 1.177 231 G CA 0.975 46.072 45.100 -0.005 0.000 0.773 231 G HN 0.494 nan 8.290 nan 0.000 0.573 232 N N 1.487 120.197 118.700 0.017 0.000 2.025 232 N HA -0.161 4.580 4.740 0.002 0.000 0.194 232 N C 2.552 178.084 175.510 0.036 0.000 1.044 232 N CA 1.962 55.027 53.050 0.024 0.000 0.851 232 N CB -0.394 38.103 38.487 0.018 0.000 1.036 232 N HN 0.259 nan 8.380 nan 0.000 0.422 233 A N 0.959 123.806 122.820 0.046 0.000 1.902 233 A HA -0.071 4.251 4.320 0.002 0.000 0.217 233 A C 2.634 180.259 177.584 0.068 0.000 1.181 233 A CA 1.632 53.706 52.037 0.061 0.000 0.623 233 A CB -0.904 18.147 19.000 0.084 0.000 0.818 233 A HN 0.224 nan 8.150 nan 0.000 0.443 234 V N 0.909 120.873 119.914 0.082 0.000 2.332 234 V HA -0.281 3.841 4.120 0.002 0.000 0.248 234 V C 2.464 178.598 176.094 0.066 0.000 1.055 234 V CA 2.379 64.730 62.300 0.085 0.000 1.038 234 V CB -1.135 30.742 31.823 0.089 0.000 0.651 234 V HN 0.775 nan 8.190 nan 0.000 0.450 235 N N 0.412 119.149 118.700 0.062 0.000 2.084 235 N HA -0.150 4.592 4.740 0.002 0.000 0.190 235 N C 1.647 177.185 175.510 0.047 0.000 1.030 235 N CA 1.697 54.785 53.050 0.064 0.000 0.849 235 N CB -0.332 38.188 38.487 0.056 0.000 1.012 235 N HN 0.456 nan 8.380 nan 0.000 0.423 236 L N -0.434 120.809 121.223 0.034 0.000 2.201 236 L HA -0.029 4.312 4.340 0.002 0.000 0.212 236 L C 2.371 179.241 176.870 -0.000 0.000 1.105 236 L CA 1.025 55.875 54.840 0.018 0.000 0.775 236 L CB -0.535 41.534 42.059 0.017 0.000 0.913 236 L HN 0.242 nan 8.230 nan 0.000 0.440 237 A N -0.336 122.486 122.820 0.004 0.000 1.897 237 A HA -0.099 4.222 4.320 0.002 0.000 0.215 237 A C 2.354 179.916 177.584 -0.038 0.000 1.181 237 A CA 1.279 53.296 52.037 -0.035 0.000 0.620 237 A CB -0.651 18.347 19.000 -0.003 0.000 0.821 237 A HN 0.148 nan 8.150 nan 0.000 0.443 238 V N 0.317 120.241 119.914 0.017 0.000 2.287 238 V HA -0.279 3.842 4.120 0.002 0.000 0.248 238 V C 2.590 178.708 176.094 0.041 0.000 1.053 238 V CA 2.091 64.422 62.300 0.053 0.000 1.027 238 V CB -0.764 31.135 31.823 0.127 0.000 0.646 238 V HN 0.582 nan 8.190 nan 0.000 0.447 239 L N -0.362 120.880 121.223 0.030 0.000 2.083 239 L HA -0.234 4.107 4.340 0.002 0.000 0.209 239 L C 2.571 179.434 176.870 -0.010 0.000 1.083 239 L CA 1.971 56.822 54.840 0.018 0.000 0.752 239 L CB -0.624 41.444 42.059 0.015 0.000 0.899 239 L HN 0.317 nan 8.230 nan 0.000 0.433 240 K N 0.621 120.994 120.400 -0.044 0.000 2.026 240 K HA -0.161 4.160 4.320 0.002 0.000 0.208 240 K C 2.146 178.686 176.600 -0.099 0.000 1.048 240 K CA 1.239 57.475 56.287 -0.086 0.000 0.929 240 K CB -0.061 32.349 32.500 -0.150 0.000 0.713 240 K HN 0.214 nan 8.250 nan 0.000 0.439 241 L N 0.887 122.045 121.223 -0.108 0.000 2.083 241 L HA -0.185 4.156 4.340 0.002 0.000 0.209 241 L C 2.324 179.187 176.870 -0.012 0.000 1.083 241 L CA 1.238 56.030 54.840 -0.080 0.000 0.752 241 L CB -0.596 41.420 42.059 -0.071 0.000 0.899 241 L HN 0.343 nan 8.230 nan 0.000 0.433 242 N N 0.429 119.139 118.700 0.016 0.000 2.142 242 N HA -0.199 4.542 4.740 0.002 0.000 0.186 242 N C 1.747 177.271 175.510 0.024 0.000 1.023 242 N CA 1.366 54.443 53.050 0.044 0.000 0.852 242 N CB 0.071 38.595 38.487 0.061 0.000 0.998 242 N HN 0.261 nan 8.380 nan 0.000 0.424 243 E N -0.468 119.736 120.200 0.006 0.000 2.204 243 E HA -0.094 4.257 4.350 0.002 0.000 0.194 243 E C 1.488 178.088 176.600 -0.001 0.000 0.989 243 E CA 0.652 57.053 56.400 0.001 0.000 0.824 243 E CB 0.029 29.726 29.700 -0.006 0.000 0.756 243 E HN 0.572 nan 8.360 nan 0.000 0.477 244 Q N -0.942 118.852 119.800 -0.009 0.000 2.451 244 Q HA 0.051 4.392 4.340 0.002 0.000 0.206 244 Q C 1.120 177.126 176.000 0.010 0.000 0.947 244 Q CA 0.529 56.329 55.803 -0.006 0.000 0.937 244 Q CB 0.853 29.578 28.738 -0.022 0.000 1.025 244 Q HN 0.397 nan 8.270 nan 0.000 0.511 245 G N 1.026 109.838 108.800 0.019 0.000 2.195 245 G HA2 -0.325 3.636 3.960 0.002 0.000 0.246 245 G HA3 -0.325 3.636 3.960 0.002 0.000 0.246 245 G C 0.629 175.557 174.900 0.047 0.000 0.984 245 G CA 0.373 45.494 45.100 0.035 0.000 0.633 245 G HN 0.358 nan 8.290 nan 0.000 0.525 246 L N 0.830 122.075 121.223 0.037 0.000 2.013 246 L HA 0.079 4.420 4.340 0.002 0.000 0.212 246 L C 2.812 179.721 176.870 0.064 0.000 1.073 246 L CA 2.728 57.592 54.840 0.040 0.000 0.753 246 L CB -0.337 41.732 42.059 0.015 0.000 0.890 246 L HN 0.419 nan 8.230 nan 0.000 0.432 247 L N -0.789 120.482 121.223 0.081 0.000 2.083 247 L HA -0.220 4.121 4.340 0.002 0.000 0.209 247 L C 2.246 179.249 176.870 0.222 0.000 1.083 247 L CA 1.362 56.299 54.840 0.162 0.000 0.752 247 L CB -0.980 41.206 42.059 0.211 0.000 0.899 247 L HN 0.359 nan 8.230 nan 0.000 0.433 248 D N 0.156 120.646 120.400 0.150 0.000 2.144 248 D HA -0.176 4.465 4.640 0.002 0.000 0.200 248 D C 2.129 178.524 176.300 0.160 0.000 0.978 248 D CA 1.106 55.188 54.000 0.138 0.000 0.833 248 D CB 0.127 40.979 40.800 0.087 0.000 0.961 248 D HN 0.260 nan 8.370 nan 0.000 0.470 249 K N 0.687 121.169 120.400 0.137 0.000 2.002 249 K HA -0.062 4.259 4.320 0.002 0.000 0.209 249 K C 2.343 179.057 176.600 0.189 0.000 1.048 249 K CA 0.655 57.020 56.287 0.129 0.000 0.930 249 K CB -0.104 32.448 32.500 0.087 0.000 0.714 249 K HN 0.034 nan 8.250 nan 0.000 0.438 250 L N 0.702 122.062 121.223 0.229 0.000 2.131 250 L HA -0.191 4.150 4.340 0.002 0.000 0.210 250 L C 2.461 179.732 176.870 0.669 0.000 1.092 250 L CA 1.080 56.145 54.840 0.375 0.000 0.759 250 L CB -0.375 41.766 42.059 0.137 0.000 0.903 250 L HN 0.167 nan 8.230 nan 0.000 0.435 251 K N 0.609 121.357 120.400 0.579 0.000 2.026 251 K HA -0.150 4.171 4.320 0.002 0.000 0.208 251 K C 1.874 178.748 176.600 0.458 0.000 1.048 251 K CA 1.489 58.045 56.287 0.448 0.000 0.929 251 K CB -0.157 32.418 32.500 0.124 0.000 0.713 251 K HN 0.197 nan 8.250 nan 0.000 0.439 252 N N 0.776 119.687 118.700 0.352 0.000 2.142 252 N HA -0.169 4.572 4.740 0.002 0.000 0.186 252 N C 1.595 177.272 175.510 0.278 0.000 1.023 252 N CA 1.199 54.460 53.050 0.352 0.000 0.852 252 N CB -0.223 38.409 38.487 0.242 0.000 0.998 252 N HN 0.327 nan 8.380 nan 0.000 0.424 253 K N 0.072 120.583 120.400 0.185 0.000 2.032 253 K HA -0.154 4.168 4.320 0.002 0.000 0.209 253 K C 1.557 178.060 176.600 -0.163 0.000 1.048 253 K CA 1.398 57.651 56.287 -0.056 0.000 0.927 253 K CB -0.162 32.215 32.500 -0.204 0.000 0.712 253 K HN 0.190 nan 8.250 nan 0.000 0.441 254 W N -1.004 120.448 121.300 0.253 0.000 2.863 254 W HA 0.064 4.726 4.660 0.003 0.000 0.258 254 W C 1.901 178.411 176.519 -0.016 0.000 1.298 254 W CA -0.570 56.837 57.345 0.103 0.000 1.451 254 W CB 0.100 29.585 29.460 0.042 0.000 1.107 254 W HN 0.202 nan 8.180 nan 0.000 0.641 255 W N -2.052 119.282 121.300 0.057 0.000 2.846 255 W HA -0.018 4.642 4.660 0.001 0.000 0.273 255 W C 1.441 177.702 176.519 -0.431 0.000 1.081 255 W CA 0.850 58.047 57.345 -0.248 0.000 1.692 255 W CB -0.793 28.253 29.460 -0.690 0.000 1.106 255 W HN -0.130 nan 8.180 nan 0.000 0.577 256 Y N 0.195 120.712 120.300 0.363 0.000 2.522 256 Y HA 0.021 4.572 4.550 0.001 0.000 0.277 256 Y C 1.977 177.944 175.900 0.111 0.000 1.104 256 Y CA 0.329 58.548 58.100 0.199 0.000 1.260 256 Y CB -0.920 37.641 38.460 0.168 0.000 1.151 256 Y HN -0.201 nan 8.280 nan 0.000 0.539 257 D N 0.488 121.004 120.400 0.194 0.000 2.219 257 D HA -0.102 4.539 4.640 0.002 0.000 0.205 257 D C 1.607 177.929 176.300 0.037 0.000 0.970 257 D CA 1.112 55.165 54.000 0.087 0.000 0.851 257 D CB 0.071 40.883 40.800 0.020 0.000 0.943 257 D HN 0.136 nan 8.370 nan 0.000 0.488 258 K N 0.501 120.918 120.400 0.028 0.000 2.361 258 K HA 0.152 4.473 4.320 0.002 0.000 0.196 258 K C 0.916 177.530 176.600 0.024 0.000 1.039 258 K CA -0.057 56.236 56.287 0.010 0.000 1.001 258 K CB -0.221 32.295 32.500 0.027 0.000 0.795 258 K HN 0.032 nan 8.250 nan 0.000 0.495 259 G N 1.415 110.246 108.800 0.052 0.000 2.241 259 G HA2 -0.188 3.773 3.960 0.002 0.000 0.235 259 G HA3 -0.188 3.773 3.960 0.002 0.000 0.235 259 G C -0.056 174.856 174.900 0.021 0.000 1.127 259 G CA 0.123 45.251 45.100 0.046 0.000 0.867 259 G HN 0.392 nan 8.290 nan 0.000 0.473 260 E N 0.503 120.700 120.200 -0.006 0.000 2.601 260 E HA 0.124 4.475 4.350 0.002 0.000 0.219 260 E C 0.420 177.021 176.600 0.002 0.000 0.964 260 E CA -0.336 56.060 56.400 -0.006 0.000 1.050 260 E CB 0.550 30.235 29.700 -0.025 0.000 1.068 260 E HN 0.467 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.607 118.600 0.012 0.000 2.653 261 c HA 0.000 4.571 4.570 0.002 0.000 0.325 261 c CA 0.000 56.339 56.329 0.017 0.000 1.963 261 c CB 0.000 42.520 42.510 0.016 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568