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 1my3_1_B 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 0.000 175.521 175.510 0.018 0.000 1.280 3 N CA 0.000 53.063 53.050 0.021 0.000 0.885 3 N CB 0.000 38.509 38.487 0.037 0.000 1.341 4 K N 0.099 120.506 120.400 0.011 0.000 2.395 4 K HA 0.945 5.265 4.320 0.000 0.000 0.247 4 K C 0.332 176.943 176.600 0.017 0.000 0.973 4 K CA -0.257 56.034 56.287 0.008 0.000 0.828 4 K CB 0.977 33.472 32.500 -0.008 0.000 1.272 4 K HN 0.925 nan 8.250 nan 0.000 0.439 5 T N 1.997 116.565 114.554 0.023 0.000 2.817 5 T HA 0.247 4.597 4.350 0.000 0.000 0.295 5 T C 0.289 175.002 174.700 0.023 0.000 0.958 5 T CA -0.233 61.893 62.100 0.044 0.000 1.157 5 T CB 0.176 69.062 68.868 0.031 0.000 0.898 5 T HN 0.400 nan 8.240 nan 0.000 0.536 6 V N 5.284 125.219 119.914 0.036 0.000 2.508 6 V HA 0.082 4.202 4.120 0.000 0.000 0.281 6 V C 0.555 176.664 176.094 0.025 0.000 1.041 6 V CA -0.461 61.801 62.300 -0.063 0.000 1.016 6 V CB 0.916 32.546 31.823 -0.322 0.000 0.984 6 V HN 0.645 nan 8.190 nan 0.000 0.478 7 V N 6.804 126.705 119.914 -0.021 0.000 2.389 7 V HA 0.184 4.304 4.120 0.000 0.000 0.264 7 V C 0.186 176.274 176.094 -0.009 0.000 1.049 7 V CA -0.232 62.071 62.300 0.005 0.000 0.932 7 V CB 1.310 33.126 31.823 -0.012 0.000 1.011 7 V HN 0.622 nan 8.190 nan 0.000 0.475 8 V N 4.604 124.540 119.914 0.037 0.000 2.383 8 V HA 0.323 4.443 4.120 0.000 0.000 0.275 8 V C 0.519 176.597 176.094 -0.026 0.000 1.036 8 V CA -0.137 62.167 62.300 0.007 0.000 0.889 8 V CB 1.672 33.531 31.823 0.060 0.000 0.985 8 V HN 0.891 nan 8.190 nan 0.000 0.459 9 T N 3.922 118.442 114.554 -0.057 0.000 2.829 9 T HA 0.605 4.955 4.350 0.000 0.000 0.282 9 T C -0.255 174.386 174.700 -0.099 0.000 0.990 9 T CA 0.018 62.073 62.100 -0.074 0.000 1.028 9 T CB 1.271 70.097 68.868 -0.069 0.000 0.951 9 T HN 0.915 nan 8.240 nan 0.000 0.460 10 T N 3.563 118.039 114.554 -0.130 0.000 2.754 10 T HA 0.691 5.041 4.350 0.000 0.000 0.296 10 T C -1.662 172.920 174.700 -0.196 0.000 1.205 10 T CA -0.666 61.337 62.100 -0.161 0.000 1.009 10 T CB 1.221 69.988 68.868 -0.169 0.000 1.368 10 T HN 0.669 nan 8.240 nan 0.000 0.509 11 I N 1.487 121.928 120.570 -0.215 0.000 2.730 11 I HA 0.536 4.706 4.170 0.000 0.000 0.298 11 I C -1.036 174.989 176.117 -0.154 0.000 1.089 11 I CA -1.304 59.859 61.300 -0.228 0.000 1.041 11 I CB 1.708 39.466 38.000 -0.404 0.000 1.235 11 I HN 0.573 nan 8.210 nan 0.000 0.423 12 L N 6.160 127.319 121.223 -0.107 0.000 2.462 12 L HA 0.271 4.611 4.340 0.000 0.000 0.283 12 L C -0.650 176.217 176.870 -0.005 0.000 1.166 12 L CA 0.316 55.129 54.840 -0.044 0.000 0.964 12 L CB -0.262 41.795 42.059 -0.004 0.000 1.294 12 L HN 0.474 nan 8.230 nan 0.000 0.449 13 E N 1.873 122.085 120.200 0.019 0.000 2.302 13 E HA 0.284 4.634 4.350 0.000 0.000 0.263 13 E C -1.003 175.637 176.600 0.068 0.000 0.897 13 E CA -0.326 56.129 56.400 0.092 0.000 0.809 13 E CB 1.460 31.251 29.700 0.152 0.000 1.270 13 E HN 0.302 nan 8.360 nan 0.000 0.410 14 S N 5.526 121.209 115.700 -0.028 0.000 2.565 14 S HA 0.272 4.742 4.470 0.000 0.000 0.276 14 S C -1.898 172.300 174.600 -0.668 0.000 1.326 14 S CA -0.849 57.192 58.200 -0.264 0.000 1.045 14 S CB 0.961 64.097 63.200 -0.106 0.000 0.918 14 S HN 0.511 nan 8.310 nan 0.000 0.505 15 P HA 0.200 nan 4.420 nan 0.000 0.254 15 P C -0.204 176.598 177.300 -0.830 0.000 1.620 15 P CA -0.048 62.427 63.100 -1.043 0.000 1.050 15 P CB -0.042 30.837 31.700 -1.369 0.000 1.539 16 Y N -0.028 120.048 120.300 -0.373 0.000 2.176 16 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 16 Y C 1.413 177.149 175.900 -0.273 0.000 1.122 16 Y CA 0.940 58.917 58.100 -0.206 0.000 1.128 16 Y CB -0.106 38.316 38.460 -0.063 0.000 1.005 16 Y HN -0.254 nan 8.280 nan 0.000 0.509 17 V N 1.512 121.382 119.914 -0.073 0.000 2.612 17 V HA 0.382 4.502 4.120 0.000 0.000 0.301 17 V C -0.750 175.304 176.094 -0.067 0.000 1.059 17 V CA -0.878 61.352 62.300 -0.117 0.000 0.886 17 V CB 1.613 33.347 31.823 -0.149 0.000 1.007 17 V HN 0.095 nan 8.190 nan 0.000 0.426 18 M N 4.895 124.480 119.600 -0.025 0.000 2.433 18 M HA 0.593 5.074 4.480 0.000 0.000 0.290 18 M C -0.737 175.639 176.300 0.126 0.000 1.173 18 M CA -0.803 54.519 55.300 0.037 0.000 0.905 18 M CB 2.419 35.004 32.600 -0.025 0.000 1.692 18 M HN 0.606 nan 8.290 nan 0.000 0.462 19 M N 3.319 122.998 119.600 0.131 0.000 2.227 19 M HA 0.253 4.733 4.480 0.000 0.000 0.349 19 M C -0.587 175.688 176.300 -0.042 0.000 1.443 19 M CA 0.493 55.815 55.300 0.038 0.000 1.110 19 M CB 0.172 32.798 32.600 0.043 0.000 1.773 19 M HN 0.436 nan 8.290 nan 0.000 0.463 20 K N 4.139 124.436 120.400 -0.172 0.000 2.436 20 K HA 0.041 4.361 4.320 0.000 0.000 0.275 20 K C -0.152 176.395 176.600 -0.087 0.000 0.999 20 K CA -0.084 56.040 56.287 -0.272 0.000 0.980 20 K CB 0.384 32.371 32.500 -0.856 0.000 0.919 20 K HN 0.610 nan 8.250 nan 0.000 0.484 21 K N 2.958 123.362 120.400 0.007 0.000 2.491 21 K HA -0.163 4.157 4.320 0.000 0.000 0.279 21 K C -0.320 176.408 176.600 0.214 0.000 1.026 21 K CA 0.439 56.780 56.287 0.091 0.000 1.070 21 K CB 0.117 32.660 32.500 0.071 0.000 0.887 21 K HN 0.600 nan 8.250 nan 0.000 0.481 22 N N 2.653 121.436 118.700 0.139 0.000 2.776 22 N HA -0.190 4.550 4.740 0.000 0.000 0.250 22 N C -0.654 174.896 175.510 0.067 0.000 1.112 22 N CA 1.005 54.110 53.050 0.092 0.000 0.733 22 N CB -1.430 37.087 38.487 0.050 0.000 1.097 22 N HN 0.649 nan 8.380 nan 0.000 0.558 23 H N -0.416 118.624 119.070 -0.050 0.000 2.652 23 H HA 0.218 4.774 4.556 0.000 0.000 0.274 23 H C 1.278 176.546 175.328 -0.101 0.000 1.021 23 H CA 0.062 56.062 56.048 -0.079 0.000 1.187 23 H CB 0.538 30.234 29.762 -0.110 0.000 1.505 23 H HN 0.173 nan 8.280 nan 0.000 0.530 24 E N 0.123 120.336 120.200 0.021 0.000 2.219 24 E HA -0.147 4.203 4.350 0.000 0.000 0.198 24 E C 0.957 177.543 176.600 -0.024 0.000 0.998 24 E CA 1.168 57.562 56.400 -0.011 0.000 0.818 24 E CB -0.047 29.655 29.700 0.003 0.000 0.741 24 E HN 0.453 nan 8.360 nan 0.000 0.477 25 M N -0.237 119.343 119.600 -0.034 0.000 2.419 25 M HA 0.189 4.669 4.480 0.000 0.000 0.252 25 M C -0.082 176.188 176.300 -0.050 0.000 1.143 25 M CA -0.083 55.195 55.300 -0.037 0.000 0.985 25 M CB 0.578 33.158 32.600 -0.034 0.000 1.489 25 M HN -0.032 nan 8.290 nan 0.000 0.484 26 L N -0.282 120.904 121.223 -0.063 0.000 2.635 26 L HA 0.466 4.806 4.340 0.000 0.000 0.250 26 L C 0.351 177.193 176.870 -0.046 0.000 1.117 26 L CA -0.578 54.223 54.840 -0.065 0.000 0.834 26 L CB 1.156 43.163 42.059 -0.087 0.000 1.544 26 L HN 0.027 nan 8.230 nan 0.000 0.511 27 E N -1.438 118.741 120.200 -0.035 0.000 2.390 27 E HA 0.721 5.071 4.350 0.000 0.000 0.277 27 E C -0.464 176.130 176.600 -0.011 0.000 0.939 27 E CA -0.525 55.862 56.400 -0.021 0.000 0.769 27 E CB 1.132 30.826 29.700 -0.010 0.000 1.251 27 E HN 1.266 nan 8.360 nan 0.000 0.450 28 G N 1.205 110.012 108.800 0.011 0.000 2.631 28 G HA2 -0.209 3.751 3.960 0.000 0.000 0.504 28 G HA3 -0.209 3.751 3.960 0.000 0.000 0.504 28 G C 0.198 175.134 174.900 0.059 0.000 1.306 28 G CA -0.028 45.086 45.100 0.023 0.000 0.897 28 G HN 0.645 nan 8.290 nan 0.000 0.520 29 N N 0.506 119.241 118.700 0.059 0.000 2.289 29 N HA -0.068 4.672 4.740 0.000 0.000 0.184 29 N C 2.026 177.609 175.510 0.122 0.000 1.016 29 N CA 1.744 54.872 53.050 0.130 0.000 0.872 29 N CB -0.219 38.285 38.487 0.029 0.000 0.973 29 N HN 0.875 nan 8.380 nan 0.000 0.433 30 E N 1.193 121.426 120.200 0.055 0.000 2.515 30 E HA -0.050 4.300 4.350 0.000 0.000 0.201 30 E C 1.533 178.152 176.600 0.031 0.000 1.071 30 E CA 0.704 57.139 56.400 0.058 0.000 0.880 30 E CB -0.108 29.630 29.700 0.064 0.000 0.828 30 E HN 0.211 nan 8.360 nan 0.000 0.540 31 R N -0.748 119.702 120.500 -0.083 0.000 2.115 31 R HA 0.022 4.362 4.340 0.000 0.000 0.226 31 R C -0.033 175.990 176.300 -0.461 0.000 1.100 31 R CA 0.808 56.742 56.100 -0.277 0.000 0.980 31 R CB -0.021 29.917 30.300 -0.603 0.000 0.875 31 R HN 0.241 nan 8.270 nan 0.000 0.445 32 Y N 0.441 120.729 120.300 -0.021 0.000 2.453 32 Y HA 0.266 4.816 4.550 0.000 0.000 0.326 32 Y C 0.162 176.023 175.900 -0.065 0.000 1.186 32 Y CA -1.160 56.909 58.100 -0.052 0.000 1.200 32 Y CB 1.143 39.583 38.460 -0.033 0.000 1.247 32 Y HN 0.023 nan 8.280 nan 0.000 0.482 33 E N -0.046 120.196 120.200 0.070 0.000 2.433 33 E HA 0.842 5.192 4.350 0.000 0.000 0.278 33 E C -0.753 175.626 176.600 -0.367 0.000 0.976 33 E CA -1.243 55.132 56.400 -0.041 0.000 0.793 33 E CB 2.595 32.348 29.700 0.088 0.000 1.311 33 E HN 0.898 nan 8.360 nan 0.000 0.460 34 G N -0.070 108.187 108.800 -0.905 0.000 2.351 34 G HA2 -0.126 3.834 3.960 0.000 0.000 0.353 34 G HA3 -0.126 3.834 3.960 0.000 0.000 0.353 34 G C -0.623 173.491 174.900 -1.309 0.000 1.358 34 G CA -0.331 43.831 45.100 -1.563 0.000 0.995 34 G HN 0.634 nan 8.290 nan 0.000 0.611 35 Y N -0.070 119.423 120.300 -1.345 0.000 2.081 35 Y HA -0.161 4.389 4.550 0.000 0.000 0.280 35 Y C 3.012 178.810 175.900 -0.171 0.000 1.163 35 Y CA 3.190 60.990 58.100 -0.501 0.000 1.135 35 Y CB -0.363 38.027 38.460 -0.116 0.000 0.970 35 Y HN 0.563 nan 8.280 nan 0.000 0.498 36 C N -0.948 118.379 119.300 0.045 0.000 2.448 36 C HA -0.067 4.393 4.460 0.000 0.000 0.280 36 C C 2.732 177.634 174.990 -0.146 0.000 1.398 36 C CA 0.800 59.793 59.018 -0.042 0.000 1.774 36 C CB -1.140 26.640 27.740 0.066 0.000 1.888 36 C HN 0.517 nan 8.230 nan 0.000 0.519 37 V N 0.926 120.750 119.914 -0.150 0.000 2.379 37 V HA -0.143 3.977 4.120 0.000 0.000 0.245 37 V C 2.082 178.145 176.094 -0.051 0.000 1.044 37 V CA 2.037 64.292 62.300 -0.075 0.000 1.036 37 V CB -0.547 31.249 31.823 -0.044 0.000 0.664 37 V HN 0.443 nan 8.190 nan 0.000 0.453 38 D N -0.037 120.321 120.400 -0.070 0.000 2.117 38 D HA -0.119 4.521 4.640 0.000 0.000 0.198 38 D C 1.949 178.175 176.300 -0.123 0.000 0.982 38 D CA 0.992 54.982 54.000 -0.017 0.000 0.828 38 D CB -0.254 40.601 40.800 0.090 0.000 0.967 38 D HN 0.326 nan 8.370 nan 0.000 0.464 39 L N 1.088 122.157 121.223 -0.258 0.000 2.017 39 L HA -0.084 4.256 4.340 0.000 0.000 0.208 39 L C 2.099 178.811 176.870 -0.264 0.000 1.073 39 L CA 1.874 56.520 54.840 -0.324 0.000 0.745 39 L CB -0.867 40.885 42.059 -0.512 0.000 0.894 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.376 122.288 122.820 -0.261 0.000 1.908 40 A HA -0.130 4.190 4.320 0.000 0.000 0.218 40 A C 2.470 179.793 177.584 -0.436 0.000 1.181 40 A CA 1.998 53.821 52.037 -0.356 0.000 0.627 40 A CB -1.258 17.537 19.000 -0.342 0.000 0.818 40 A HN 0.610 nan 8.150 nan 0.000 0.445 41 A N -0.630 122.076 122.820 -0.191 0.000 1.902 41 A HA -0.166 4.154 4.320 0.000 0.000 0.217 41 A C 2.005 179.526 177.584 -0.104 0.000 1.181 41 A CA 1.711 53.722 52.037 -0.044 0.000 0.623 41 A CB -0.417 18.627 19.000 0.075 0.000 0.818 41 A HN 0.495 nan 8.150 nan 0.000 0.443 42 E N -0.180 119.962 120.200 -0.095 0.000 2.047 42 E HA -0.128 4.222 4.350 0.000 0.000 0.191 42 E C 2.086 178.677 176.600 -0.015 0.000 0.987 42 E CA 0.904 57.296 56.400 -0.015 0.000 0.799 42 E CB -0.307 29.396 29.700 0.004 0.000 0.752 42 E HN 0.544 nan 8.360 nan 0.000 0.449 43 I N 1.149 121.630 120.570 -0.147 0.000 2.179 43 I HA -0.223 3.947 4.170 0.000 0.000 0.242 43 I C 2.472 178.348 176.117 -0.402 0.000 1.088 43 I CA 1.088 62.288 61.300 -0.167 0.000 1.357 43 I CB -1.464 36.450 38.000 -0.143 0.000 1.051 43 I HN -0.052 nan 8.210 nan 0.000 0.409 44 A N 1.076 123.462 122.820 -0.724 0.000 1.902 44 A HA -0.242 4.078 4.320 0.000 0.000 0.217 44 A C 2.664 179.846 177.584 -0.669 0.000 1.181 44 A CA 2.767 54.005 52.037 -1.332 0.000 0.623 44 A CB -0.890 17.557 19.000 -0.921 0.000 0.818 44 A HN 0.433 nan 8.150 nan 0.000 0.443 45 K N -0.771 119.427 120.400 -0.336 0.000 2.026 45 K HA -0.197 4.123 4.320 0.000 0.000 0.208 45 K C 1.980 178.420 176.600 -0.267 0.000 1.048 45 K CA 1.766 57.909 56.287 -0.241 0.000 0.929 45 K CB -1.285 31.093 32.500 -0.204 0.000 0.713 45 K HN 0.783 nan 8.250 nan 0.000 0.439 46 H N -0.770 118.203 119.070 -0.161 0.000 2.389 46 H HA -0.024 4.532 4.556 0.000 0.000 0.299 46 H C 2.133 177.414 175.328 -0.077 0.000 1.081 46 H CA 1.653 57.642 56.048 -0.098 0.000 1.345 46 H CB -0.151 29.564 29.762 -0.078 0.000 1.393 46 H HN 0.543 nan 8.280 nan 0.000 0.520 47 C N -0.208 119.079 119.300 -0.022 0.000 2.696 47 C HA 0.255 4.715 4.460 0.000 0.000 0.264 47 C C 1.550 176.579 174.990 0.066 0.000 1.288 47 C CA 0.532 59.584 59.018 0.058 0.000 1.717 47 C CB -0.529 27.331 27.740 0.201 0.000 1.893 47 C HN 0.788 nan 8.230 nan 0.000 0.577 48 G N 1.768 110.530 108.800 -0.063 0.000 2.289 48 G HA2 -0.217 3.743 3.960 0.000 0.000 0.280 48 G HA3 -0.217 3.743 3.960 0.000 0.000 0.280 48 G C -0.367 174.603 174.900 0.116 0.000 1.089 48 G CA 0.448 45.547 45.100 -0.003 0.000 0.939 48 G HN 0.771 nan 8.290 nan 0.000 0.499 49 F N -1.840 118.143 119.950 0.055 0.000 2.588 49 F HA 0.898 5.425 4.527 0.000 0.000 0.314 49 F C -0.275 175.613 175.800 0.147 0.000 1.069 49 F CA -2.037 56.009 58.000 0.076 0.000 0.931 49 F CB 1.135 40.172 39.000 0.062 0.000 1.260 49 F HN 0.077 nan 8.300 nan 0.000 0.465 50 K N 1.486 122.146 120.400 0.433 0.000 2.110 50 K HA 0.687 5.007 4.320 0.000 0.000 0.263 50 K C -1.357 175.510 176.600 0.446 0.000 0.975 50 K CA -0.511 55.953 56.287 0.296 0.000 0.895 50 K CB 1.534 34.100 32.500 0.111 0.000 1.060 50 K HN 0.831 nan 8.250 nan 0.000 0.448 51 Y N -1.622 118.801 120.300 0.204 0.000 2.655 51 Y HA 0.673 5.223 4.550 0.000 0.000 0.336 51 Y C -0.814 175.146 175.900 0.099 0.000 1.154 51 Y CA -1.508 56.700 58.100 0.179 0.000 1.055 51 Y CB 1.540 40.180 38.460 0.300 0.000 1.295 51 Y HN 0.511 nan 8.280 nan 0.000 0.465 52 K N 2.544 123.035 120.400 0.152 0.000 2.507 52 K HA 0.538 4.858 4.320 0.000 0.000 0.252 52 K C -1.907 174.791 176.600 0.163 0.000 0.943 52 K CA -0.579 55.750 56.287 0.069 0.000 0.808 52 K CB 1.303 33.827 32.500 0.039 0.000 1.142 52 K HN 0.902 nan 8.250 nan 0.000 0.426 53 L N 4.066 125.389 121.223 0.167 0.000 2.360 53 L HA 0.283 4.623 4.340 0.000 0.000 0.276 53 L C 0.274 177.156 176.870 0.021 0.000 1.121 53 L CA -0.180 54.720 54.840 0.101 0.000 0.845 53 L CB 1.111 43.214 42.059 0.074 0.000 1.143 53 L HN 0.791 nan 8.230 nan 0.000 0.452 54 T N 0.872 115.403 114.554 -0.038 0.000 2.893 54 T HA 0.576 4.926 4.350 0.000 0.000 0.293 54 T C -0.431 174.204 174.700 -0.108 0.000 1.027 54 T CA -0.884 61.191 62.100 -0.042 0.000 0.988 54 T CB 1.879 70.742 68.868 -0.008 0.000 1.043 54 T HN 0.146 nan 8.240 nan 0.000 0.461 55 I N 3.146 123.658 120.570 -0.097 0.000 2.342 55 I HA 0.230 4.400 4.170 0.000 0.000 0.291 55 I C 1.055 177.128 176.117 -0.072 0.000 1.010 55 I CA -1.177 60.055 61.300 -0.114 0.000 1.308 55 I CB 1.101 39.053 38.000 -0.081 0.000 1.400 55 I HN 0.701 nan 8.210 nan 0.000 0.488 56 V N 7.947 127.807 119.914 -0.091 0.000 2.583 56 V HA -0.026 4.094 4.120 0.000 0.000 0.302 56 V C 1.691 177.761 176.094 -0.041 0.000 1.033 56 V CA 1.000 63.259 62.300 -0.068 0.000 1.194 56 V CB 0.641 32.405 31.823 -0.099 0.000 0.879 56 V HN 1.052 nan 8.190 nan 0.000 0.482 57 G N 5.363 114.152 108.800 -0.018 0.000 2.505 57 G HA2 -0.299 3.661 3.960 0.000 0.000 0.220 57 G HA3 -0.299 3.661 3.960 0.000 0.000 0.220 57 G C 0.910 175.809 174.900 -0.002 0.000 1.145 57 G CA 1.052 46.149 45.100 -0.005 0.000 0.761 57 G HN 1.041 nan 8.290 nan 0.000 0.571 58 D N -0.716 119.685 120.400 0.001 0.000 2.339 58 D HA 0.224 4.864 4.640 0.000 0.000 0.217 58 D C 1.670 177.970 176.300 0.001 0.000 1.050 58 D CA 0.521 54.526 54.000 0.008 0.000 0.856 58 D CB -0.690 40.124 40.800 0.023 0.000 0.922 58 D HN 0.566 nan 8.370 nan 0.000 0.518 59 G N 0.385 109.169 108.800 -0.026 0.000 2.225 59 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 59 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 59 G C 0.042 174.902 174.900 -0.066 0.000 1.024 59 G CA 0.635 45.704 45.100 -0.051 0.000 0.784 59 G HN 0.503 nan 8.290 nan 0.000 0.507 60 K N -2.009 118.356 120.400 -0.059 0.000 2.295 60 K HA 0.653 4.973 4.320 0.000 0.000 0.239 60 K C 0.680 177.224 176.600 -0.093 0.000 0.991 60 K CA -1.092 55.188 56.287 -0.012 0.000 0.845 60 K CB 1.071 33.618 32.500 0.078 0.000 1.197 60 K HN -0.009 nan 8.250 nan 0.000 0.441 61 Y N 0.294 120.629 120.300 0.059 0.000 2.201 61 Y HA 0.143 4.693 4.550 0.000 0.000 0.292 61 Y C 1.014 176.971 175.900 0.095 0.000 1.119 61 Y CA 1.036 59.170 58.100 0.057 0.000 1.127 61 Y CB 0.580 39.074 38.460 0.056 0.000 1.019 61 Y HN 0.741 nan 8.280 nan 0.000 0.514 62 G N -0.632 108.347 108.800 0.298 0.000 2.404 62 G HA2 0.484 4.444 3.960 0.000 0.000 0.230 62 G HA3 0.484 4.444 3.960 0.000 0.000 0.230 62 G C -1.711 173.420 174.900 0.385 0.000 1.516 62 G CA -0.476 44.814 45.100 0.316 0.000 1.026 62 G HN 0.458 nan 8.290 nan 0.000 0.660 63 A N 2.307 125.334 122.820 0.346 0.000 2.606 63 A HA 0.942 5.262 4.320 0.000 0.000 0.293 63 A C -0.407 177.068 177.584 -0.182 0.000 1.082 63 A CA -0.738 51.376 52.037 0.129 0.000 0.685 63 A CB 1.853 20.881 19.000 0.048 0.000 1.284 63 A HN 1.176 nan 8.150 nan 0.000 0.408 64 R N 0.980 121.046 120.500 -0.723 0.000 2.346 64 R HA 0.408 4.748 4.340 0.000 0.000 0.311 64 R C -1.159 174.873 176.300 -0.447 0.000 0.983 64 R CA -0.384 55.142 56.100 -0.956 0.000 0.880 64 R CB 0.961 30.215 30.300 -1.744 0.000 1.100 64 R HN 0.834 nan 8.270 nan 0.000 0.453 65 D N 2.985 123.213 120.400 -0.287 0.000 2.383 65 D HA 0.112 4.752 4.640 0.000 0.000 0.252 65 D C 1.016 177.222 176.300 -0.157 0.000 1.166 65 D CA 0.315 54.218 54.000 -0.163 0.000 0.879 65 D CB 1.457 42.199 40.800 -0.096 0.000 1.164 65 D HN 0.605 nan 8.370 nan 0.000 0.462 66 A N 3.325 126.073 122.820 -0.119 0.000 1.933 66 A HA -0.146 4.174 4.320 0.000 0.000 0.218 66 A C 1.978 179.522 177.584 -0.065 0.000 1.175 66 A CA 2.373 54.355 52.037 -0.092 0.000 0.628 66 A CB -1.141 17.820 19.000 -0.064 0.000 0.814 66 A HN 0.763 nan 8.150 nan 0.000 0.444 67 D N -1.171 119.197 120.400 -0.053 0.000 2.106 67 D HA -0.068 4.572 4.640 0.000 0.000 0.203 67 D C 2.193 178.472 176.300 -0.035 0.000 0.977 67 D CA 2.263 56.241 54.000 -0.036 0.000 0.844 67 D CB -1.235 nan 40.800 nan 0.000 1.002 67 D HN 0.644 nan 8.370 nan 0.000 0.461 68 T N -3.904 110.626 114.554 -0.040 0.000 3.023 68 T HA 0.279 4.629 4.350 0.000 0.000 0.266 68 T C 1.972 176.654 174.700 -0.030 0.000 1.093 68 T CA 2.790 64.871 62.100 -0.031 0.000 1.129 68 T CB -0.137 68.712 68.868 -0.031 0.000 0.899 68 T HN 1.421 nan 8.240 nan 0.000 0.491 69 K N 0.111 120.473 120.400 -0.064 0.000 3.446 69 K HA -0.126 4.194 4.320 0.000 0.000 0.312 69 K C 0.252 176.817 176.600 -0.059 0.000 1.329 69 K CA 1.368 57.608 56.287 -0.080 0.000 0.935 69 K CB -2.950 nan 32.500 nan 0.000 1.281 69 K HN 0.781 nan 8.250 nan 0.000 0.457 70 I N -0.098 120.449 120.570 -0.037 0.000 2.395 70 I HA 0.476 4.646 4.170 0.000 0.000 0.289 70 I C 0.710 176.870 176.117 0.071 0.000 1.023 70 I CA -0.930 60.424 61.300 0.089 0.000 1.350 70 I CB 1.030 39.051 38.000 0.034 0.000 1.409 70 I HN 0.336 nan 8.210 nan 0.000 0.507 71 W N 6.369 127.838 121.300 0.282 0.000 2.316 71 W HA 0.215 4.875 4.660 0.000 0.000 0.311 71 W C 0.449 177.097 176.519 0.216 0.000 1.217 71 W CA -0.211 57.251 57.345 0.194 0.000 1.199 71 W CB 0.585 30.099 29.460 0.089 0.000 1.202 71 W HN 0.520 nan 8.180 nan 0.000 0.528 72 N N 1.828 120.737 118.700 0.348 0.000 2.725 72 N HA 0.788 5.528 4.740 0.000 0.000 0.312 72 N C 0.610 176.253 175.510 0.223 0.000 1.295 72 N CA 0.069 53.259 53.050 0.234 0.000 0.914 72 N CB -0.068 38.500 38.487 0.134 0.000 1.177 72 N HN 0.676 nan 8.380 nan 0.000 0.601 73 G N -0.887 107.996 108.800 0.138 0.000 2.645 73 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 73 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 73 G C 0.607 175.543 174.900 0.059 0.000 1.322 73 G CA 0.474 45.627 45.100 0.088 0.000 0.898 73 G HN 0.664 nan 8.290 nan 0.000 0.573 74 M N -0.540 119.065 119.600 0.008 0.000 2.175 74 M HA -0.079 4.401 4.480 0.000 0.000 0.264 74 M C 2.766 179.043 176.300 -0.037 0.000 1.063 74 M CA 1.886 57.167 55.300 -0.031 0.000 1.119 74 M CB -0.493 32.066 32.600 -0.069 0.000 1.377 74 M HN 0.376 nan 8.290 nan 0.000 0.415 75 V N 0.308 120.217 119.914 -0.008 0.000 2.343 75 V HA -0.200 3.920 4.120 0.000 0.000 0.247 75 V C 2.590 178.598 176.094 -0.145 0.000 1.051 75 V CA 2.222 64.448 62.300 -0.123 0.000 1.036 75 V CB -1.655 30.110 31.823 -0.096 0.000 0.654 75 V HN 0.622 nan 8.190 nan 0.000 0.451 76 G N -0.626 108.213 108.800 0.065 0.000 2.418 76 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 76 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 76 G C 1.451 176.421 174.900 0.116 0.000 1.158 76 G CA 0.768 45.970 45.100 0.170 0.000 0.771 76 G HN 0.570 nan 8.290 nan 0.000 0.545 77 E N 0.040 120.283 120.200 0.072 0.000 2.110 77 E HA -0.066 4.284 4.350 0.000 0.000 0.193 77 E C 2.546 179.124 176.600 -0.036 0.000 0.988 77 E CA 0.575 57.002 56.400 0.045 0.000 0.804 77 E CB -0.155 29.550 29.700 0.009 0.000 0.745 77 E HN 0.428 nan 8.360 nan 0.000 0.458 78 L N 0.296 121.446 121.223 -0.121 0.000 2.072 78 L HA -0.123 4.217 4.340 0.000 0.000 0.205 78 L C 2.506 179.228 176.870 -0.247 0.000 1.079 78 L CA 0.475 55.206 54.840 -0.182 0.000 0.752 78 L CB -0.356 41.561 42.059 -0.237 0.000 0.906 78 L HN 0.001 nan 8.230 nan 0.000 0.436 79 V N -0.830 118.858 119.914 -0.376 0.000 2.332 79 V HA -0.301 3.819 4.120 0.000 0.000 0.248 79 V C 1.785 177.522 176.094 -0.594 0.000 1.055 79 V CA 1.839 63.790 62.300 -0.581 0.000 1.038 79 V CB -0.608 30.701 31.823 -0.856 0.000 0.651 79 V HN 0.380 nan 8.190 nan 0.000 0.450 80 Y N 0.098 120.374 120.300 -0.040 0.000 2.468 80 Y HA 0.463 5.013 4.550 0.000 0.000 0.268 80 Y C 1.823 177.705 175.900 -0.029 0.000 1.177 80 Y CA 0.084 58.174 58.100 -0.017 0.000 1.265 80 Y CB -0.262 38.203 38.460 0.009 0.000 1.103 80 Y HN 0.300 nan 8.280 nan 0.000 0.522 81 G N 0.218 109.018 108.800 -0.001 0.000 2.153 81 G HA2 -0.317 3.644 3.960 0.000 0.000 0.252 81 G HA3 -0.317 3.644 3.960 0.000 0.000 0.252 81 G C 1.304 176.207 174.900 0.006 0.000 0.994 81 G CA 0.504 45.597 45.100 -0.013 0.000 0.698 81 G HN 0.245 nan 8.290 nan 0.000 0.521 82 K N -0.286 120.131 120.400 0.029 0.000 2.296 82 K HA 0.437 4.757 4.320 0.000 0.000 0.200 82 K C 1.252 177.847 176.600 -0.008 0.000 1.048 82 K CA 1.322 57.623 56.287 0.023 0.000 0.966 82 K CB 0.086 32.613 32.500 0.046 0.000 0.754 82 K HN 1.169 nan 8.250 nan 0.000 0.466 83 A N 0.638 123.439 122.820 -0.031 0.000 2.515 83 A HA 0.450 4.770 4.320 0.000 0.000 0.296 83 A C -0.453 177.083 177.584 -0.080 0.000 1.094 83 A CA -0.679 51.328 52.037 -0.051 0.000 0.718 83 A CB 1.246 20.213 19.000 -0.054 0.000 1.307 83 A HN -0.073 nan 8.150 nan 0.000 0.408 84 D N -0.143 120.200 120.400 -0.095 0.000 2.355 84 D HA 0.218 4.858 4.640 0.000 0.000 0.206 84 D C 0.035 176.242 176.300 -0.156 0.000 1.010 84 D CA 1.097 55.018 54.000 -0.132 0.000 0.875 84 D CB 0.829 41.534 40.800 -0.157 0.000 0.966 84 D HN 0.466 nan 8.370 nan 0.000 0.512 85 I N -0.226 120.262 120.570 -0.137 0.000 2.842 85 I HA 0.444 4.614 4.170 0.000 0.000 0.297 85 I C -2.027 174.029 176.117 -0.101 0.000 1.380 85 I CA -0.849 60.373 61.300 -0.130 0.000 1.018 85 I CB 2.163 40.081 38.000 -0.136 0.000 1.311 85 I HN -0.196 nan 8.210 nan 0.000 0.439 86 A N 7.890 130.653 122.820 -0.097 0.000 2.304 86 A HA 0.787 5.107 4.320 0.000 0.000 0.314 86 A C -1.041 176.522 177.584 -0.036 0.000 1.187 86 A CA -0.400 51.592 52.037 -0.075 0.000 0.810 86 A CB 0.601 19.550 19.000 -0.085 0.000 1.183 86 A HN 0.564 nan 8.150 nan 0.000 0.487 87 I N 2.657 123.196 120.570 -0.050 0.000 2.464 87 I HA 0.595 4.765 4.170 0.000 0.000 0.277 87 I C 0.226 176.311 176.117 -0.054 0.000 1.040 87 I CA 0.074 61.340 61.300 -0.056 0.000 1.153 87 I CB 1.151 39.079 38.000 -0.121 0.000 1.274 87 I HN 0.782 nan 8.210 nan 0.000 0.469 88 A N 7.425 130.253 122.820 0.013 0.000 2.564 88 A HA 0.728 5.048 4.320 0.000 0.000 0.291 88 A C -2.795 174.731 177.584 -0.096 0.000 1.102 88 A CA -0.974 51.028 52.037 -0.058 0.000 0.660 88 A CB 1.327 20.260 19.000 -0.111 0.000 1.283 88 A HN 0.327 nan 8.150 nan 0.000 0.430 89 P HA 0.264 nan 4.420 nan 0.000 0.235 89 P C -0.869 175.908 177.300 -0.872 0.000 1.765 89 P CA 0.255 62.577 63.100 -1.296 0.000 1.034 89 P CB -0.403 30.281 31.700 -1.694 0.000 1.984 90 L N 2.330 123.371 121.223 -0.303 0.000 2.265 90 L HA 0.331 4.671 4.340 0.000 0.000 0.289 90 L C 0.111 177.069 176.870 0.148 0.000 1.033 90 L CA 0.012 54.901 54.840 0.081 0.000 0.814 90 L CB 0.990 43.209 42.059 0.266 0.000 1.203 90 L HN -0.036 nan 8.230 nan 0.000 0.423 91 T N 6.295 120.921 114.554 0.119 0.000 2.888 91 T HA 0.299 4.649 4.350 0.000 0.000 0.301 91 T C 0.542 175.090 174.700 -0.253 0.000 1.001 91 T CA 0.070 62.187 62.100 0.027 0.000 1.147 91 T CB -0.044 68.817 68.868 -0.012 0.000 0.931 91 T HN 0.397 nan 8.240 nan 0.000 0.541 92 I N 4.588 124.823 120.570 -0.559 0.000 2.505 92 I HA 0.179 4.349 4.170 0.000 0.000 0.287 92 I C 1.152 176.966 176.117 -0.506 0.000 1.104 92 I CA -0.019 60.623 61.300 -1.097 0.000 1.387 92 I CB 0.029 37.514 38.000 -0.859 0.000 1.404 92 I HN 0.713 nan 8.210 nan 0.000 0.528 93 T N 2.863 117.217 114.554 -0.333 0.000 2.906 93 T HA 0.337 4.687 4.350 0.000 0.000 0.295 93 T C 0.523 175.222 174.700 -0.002 0.000 1.075 93 T CA -0.913 61.131 62.100 -0.094 0.000 1.005 93 T CB 1.932 70.806 68.868 0.011 0.000 1.136 93 T HN 0.364 nan 8.240 nan 0.000 0.498 94 L N 2.689 123.920 121.223 0.013 0.000 1.970 94 L HA -0.046 4.295 4.340 0.000 0.000 0.212 94 L C 2.697 179.625 176.870 0.097 0.000 1.071 94 L CA 2.704 57.570 54.840 0.043 0.000 0.751 94 L CB -1.155 40.919 42.059 0.025 0.000 0.889 94 L HN 0.803 nan 8.230 nan 0.000 0.432 95 V N -2.110 117.882 119.914 0.130 0.000 2.469 95 V HA -0.250 3.871 4.120 0.000 0.000 0.251 95 V C 2.576 178.833 176.094 0.271 0.000 1.064 95 V CA 2.031 64.464 62.300 0.222 0.000 1.066 95 V CB -1.062 30.918 31.823 0.261 0.000 0.667 95 V HN 0.522 nan 8.190 nan 0.000 0.461 96 R N 0.250 120.887 120.500 0.228 0.000 2.075 96 R HA -0.042 4.298 4.340 0.000 0.000 0.226 96 R C 2.422 178.782 176.300 0.100 0.000 1.114 96 R CA 1.443 57.616 56.100 0.121 0.000 0.972 96 R CB -0.326 30.174 30.300 0.333 0.000 0.869 96 R HN 0.612 nan 8.270 nan 0.000 0.437 97 E N 1.208 121.551 120.200 0.238 0.000 2.265 97 E HA -0.182 4.168 4.350 0.000 0.000 0.196 97 E C 1.246 177.880 176.600 0.056 0.000 0.996 97 E CA 1.172 57.692 56.400 0.200 0.000 0.832 97 E CB 0.165 29.970 29.700 0.175 0.000 0.756 97 E HN 0.331 nan 8.360 nan 0.000 0.491 98 E N -0.770 119.456 120.200 0.045 0.000 2.208 98 E HA -0.109 4.241 4.350 0.000 0.000 0.193 98 E C 1.856 178.432 176.600 -0.040 0.000 0.988 98 E CA 1.264 57.679 56.400 0.025 0.000 0.828 98 E CB 0.348 30.093 29.700 0.075 0.000 0.763 98 E HN 0.380 nan 8.360 nan 0.000 0.478 99 V N -1.423 118.403 119.914 -0.146 0.000 3.570 99 V HA 0.262 4.382 4.120 0.000 0.000 0.257 99 V C 0.834 176.727 176.094 -0.335 0.000 1.272 99 V CA -0.233 61.902 62.300 -0.276 0.000 1.079 99 V CB -0.232 31.281 31.823 -0.518 0.000 0.829 99 V HN 0.126 nan 8.190 nan 0.000 0.454 100 I N -2.645 117.724 120.570 -0.335 0.000 3.145 100 I HA 0.743 4.913 4.170 0.000 0.000 0.313 100 I C -1.573 174.366 176.117 -0.297 0.000 1.122 100 I CA -0.831 60.249 61.300 -0.367 0.000 0.987 100 I CB 2.224 39.910 38.000 -0.524 0.000 1.236 100 I HN -0.182 nan 8.210 nan 0.000 0.453 101 D N 1.863 122.083 120.400 -0.300 0.000 2.163 101 D HA 0.570 5.210 4.640 0.000 0.000 0.248 101 D C -1.339 174.809 176.300 -0.253 0.000 1.035 101 D CA 0.263 54.158 54.000 -0.175 0.000 0.872 101 D CB 1.910 42.645 40.800 -0.107 0.000 1.183 101 D HN 0.303 nan 8.370 nan 0.000 0.445 102 F N 0.450 120.384 119.950 -0.028 0.000 2.532 102 F HA 0.262 4.789 4.527 0.000 0.000 0.321 102 F C 1.057 176.865 175.800 0.014 0.000 1.089 102 F CA -0.782 57.217 58.000 -0.002 0.000 0.926 102 F CB 1.559 40.557 39.000 -0.002 0.000 1.168 102 F HN 0.146 nan 8.300 nan 0.000 0.459 103 S N 2.016 117.876 115.700 0.267 0.000 2.634 103 S HA 0.421 4.891 4.470 0.000 0.000 0.261 103 S C -0.052 174.645 174.600 0.162 0.000 1.271 103 S CA -1.038 57.267 58.200 0.175 0.000 0.985 103 S CB 0.615 63.919 63.200 0.174 0.000 0.968 103 S HN 0.371 nan 8.310 nan 0.000 0.568 104 K N 1.850 122.313 120.400 0.105 0.000 2.336 104 K HA 0.264 4.584 4.320 0.000 0.000 0.262 104 K C -2.288 174.354 176.600 0.070 0.000 0.992 104 K CA -1.777 54.546 56.287 0.060 0.000 0.927 104 K CB -0.517 32.009 32.500 0.043 0.000 0.956 104 K HN 0.540 nan 8.250 nan 0.000 0.495 105 P HA -0.009 nan 4.420 nan 0.000 0.268 105 P C 0.103 177.418 177.300 0.024 0.000 1.205 105 P CA 0.099 63.155 63.100 -0.072 0.000 0.771 105 P CB 0.166 31.766 31.700 -0.166 0.000 0.858 106 F N 0.724 120.733 119.950 0.098 0.000 2.721 106 F HA 0.519 5.046 4.527 0.000 0.000 0.301 106 F C 0.506 176.393 175.800 0.145 0.000 1.096 106 F CA -0.508 57.568 58.000 0.127 0.000 1.308 106 F CB 0.196 39.299 39.000 0.172 0.000 1.086 106 F HN 0.120 nan 8.300 nan 0.000 0.587 107 M N 0.850 120.293 119.600 -0.262 0.000 2.322 107 M HA 0.475 4.955 4.480 0.000 0.000 0.285 107 M C -1.661 174.408 176.300 -0.385 0.000 1.119 107 M CA -0.261 54.905 55.300 -0.223 0.000 0.953 107 M CB 1.964 34.478 32.600 -0.143 0.000 1.701 107 M HN -0.104 nan 8.290 nan 0.000 0.479 108 S N 5.593 121.119 115.700 -0.290 0.000 2.489 108 S HA 0.873 5.343 4.470 0.000 0.000 0.291 108 S C -0.837 173.558 174.600 -0.341 0.000 1.151 108 S CA -0.781 57.237 58.200 -0.303 0.000 1.082 108 S CB 1.303 64.387 63.200 -0.193 0.000 1.019 108 S HN 0.593 nan 8.310 nan 0.000 0.492 109 L N -0.195 120.798 121.223 -0.383 0.000 2.816 109 L HA 1.056 5.397 4.340 0.000 0.000 0.262 109 L C -0.372 176.320 176.870 -0.297 0.000 1.106 109 L CA -0.811 53.823 54.840 -0.343 0.000 0.973 109 L CB 0.852 42.634 42.059 -0.462 0.000 1.570 109 L HN 0.778 nan 8.230 nan 0.000 0.379 110 G N -0.299 108.346 108.800 -0.257 0.000 2.601 110 G HA2 0.556 4.516 3.960 0.000 0.000 0.291 110 G HA3 0.556 4.516 3.960 0.000 0.000 0.291 110 G C -1.410 173.332 174.900 -0.262 0.000 1.456 110 G CA -0.800 44.136 45.100 -0.273 0.000 0.804 110 G HN 0.645 nan 8.290 nan 0.000 0.499 111 I N 1.584 121.936 120.570 -0.363 0.000 2.648 111 I HA 0.332 4.502 4.170 0.000 0.000 0.284 111 I C 0.946 176.926 176.117 -0.228 0.000 1.153 111 I CA 0.441 61.543 61.300 -0.331 0.000 1.426 111 I CB 1.096 38.766 38.000 -0.550 0.000 1.381 111 I HN 0.626 nan 8.210 nan 0.000 0.571 112 S N 6.146 121.765 115.700 -0.136 0.000 2.697 112 S HA 0.709 5.179 4.470 0.000 0.000 0.289 112 S C -0.776 173.794 174.600 -0.051 0.000 1.149 112 S CA -0.974 57.179 58.200 -0.078 0.000 0.850 112 S CB 1.763 64.939 63.200 -0.039 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.491 113 I N 1.519 122.073 120.570 -0.027 0.000 2.354 113 I HA 0.409 4.579 4.170 0.000 0.000 0.292 113 I C -0.331 175.796 176.117 0.017 0.000 0.989 113 I CA -0.481 60.806 61.300 -0.021 0.000 1.188 113 I CB 1.708 39.687 38.000 -0.035 0.000 1.342 113 I HN 0.638 nan 8.210 nan 0.000 0.457 114 M N 8.603 128.233 119.600 0.050 0.000 2.205 114 M HA 0.624 5.104 4.480 0.000 0.000 0.344 114 M C -1.130 175.223 176.300 0.088 0.000 1.085 114 M CA -0.529 54.831 55.300 0.100 0.000 1.001 114 M CB 1.297 34.013 32.600 0.193 0.000 1.626 114 M HN 0.613 nan 8.290 nan 0.000 0.442 115 I N 1.155 121.766 120.570 0.068 0.000 2.846 115 I HA 0.661 4.831 4.170 0.000 0.000 0.307 115 I C -1.014 175.142 176.117 0.066 0.000 1.053 115 I CA -1.199 60.135 61.300 0.057 0.000 1.050 115 I CB 1.772 39.789 38.000 0.028 0.000 1.239 115 I HN 0.591 nan 8.210 nan 0.000 0.439 116 K N 3.142 123.582 120.400 0.066 0.000 2.298 116 K HA 0.258 4.578 4.320 0.000 0.000 0.280 116 K C -0.497 176.128 176.600 0.042 0.000 1.032 116 K CA -0.021 56.301 56.287 0.059 0.000 0.958 116 K CB 0.709 33.246 32.500 0.063 0.000 0.978 116 K HN 0.579 nan 8.250 nan 0.000 0.472 117 K N 2.499 122.920 120.400 0.036 0.000 2.511 117 K HA 0.051 4.371 4.320 0.000 0.000 0.280 117 K C 0.719 177.334 176.600 0.024 0.000 1.008 117 K CA 1.333 57.636 56.287 0.027 0.000 1.050 117 K CB 0.099 32.613 32.500 0.024 0.000 0.889 117 K HN 0.930 nan 8.250 nan 0.000 0.484 118 G N 2.229 111.041 108.800 0.020 0.000 2.213 118 G HA2 -0.235 3.725 3.960 0.000 0.000 0.226 118 G HA3 -0.235 3.725 3.960 0.000 0.000 0.226 118 G C 0.208 175.118 174.900 0.016 0.000 0.992 118 G CA -0.136 44.974 45.100 0.016 0.000 0.632 118 G HN 0.577 nan 8.290 nan 0.000 0.511 119 T N 3.748 118.313 114.554 0.018 0.000 2.867 119 T HA 0.432 4.782 4.350 0.000 0.000 0.297 119 T C -1.860 172.844 174.700 0.006 0.000 0.989 119 T CA 0.237 62.346 62.100 0.015 0.000 1.159 119 T CB 1.357 70.237 68.868 0.020 0.000 0.928 119 T HN 0.160 nan 8.240 nan 0.000 0.538 120 P HA 0.302 nan 4.420 nan 0.000 0.231 120 P C -0.813 176.479 177.300 -0.013 0.000 1.756 120 P CA -0.026 63.072 63.100 -0.004 0.000 0.990 120 P CB -0.294 31.404 31.700 -0.002 0.000 1.973 121 I N 0.899 121.459 120.570 -0.016 0.000 2.571 121 I HA 0.279 4.449 4.170 0.000 0.000 0.289 121 I C 0.945 177.048 176.117 -0.024 0.000 1.115 121 I CA -0.629 60.652 61.300 -0.031 0.000 1.045 121 I CB 1.899 39.868 38.000 -0.051 0.000 1.238 121 I HN 0.063 nan 8.210 nan 0.000 0.424 122 E N 3.593 123.779 120.200 -0.023 0.000 2.572 122 E HA 0.393 4.743 4.350 0.000 0.000 0.220 122 E C 0.417 177.010 176.600 -0.011 0.000 0.945 122 E CA 0.618 57.010 56.400 -0.013 0.000 1.070 122 E CB 0.814 30.509 29.700 -0.007 0.000 1.090 122 E HN 0.723 nan 8.360 nan 0.000 0.506 123 S N -3.114 112.573 115.700 -0.021 0.000 2.643 123 S HA 0.703 5.173 4.470 0.000 0.000 0.270 123 S C 1.344 175.932 174.600 -0.019 0.000 1.166 123 S CA 0.066 58.264 58.200 -0.004 0.000 0.815 123 S CB 1.031 64.239 63.200 0.012 0.000 1.139 123 S HN 0.837 nan 8.310 nan 0.000 0.472 124 A N 0.599 123.444 122.820 0.042 0.000 1.898 124 A HA 0.212 4.532 4.320 0.000 0.000 0.216 124 A C 2.279 179.885 177.584 0.038 0.000 1.181 124 A CA 2.152 54.234 52.037 0.074 0.000 0.620 124 A CB -1.968 17.233 19.000 0.334 0.000 0.819 124 A HN 1.386 nan 8.150 nan 0.000 0.442 125 E N 0.306 120.537 120.200 0.052 0.000 2.118 125 E HA -0.278 4.072 4.350 0.000 0.000 0.195 125 E C 1.620 178.209 176.600 -0.019 0.000 0.992 125 E CA 1.719 58.130 56.400 0.018 0.000 0.804 125 E CB -0.906 28.799 29.700 0.009 0.000 0.741 125 E HN 0.644 nan 8.360 nan 0.000 0.458 126 D N 0.080 120.458 120.400 -0.037 0.000 2.117 126 D HA -0.060 4.580 4.640 0.000 0.000 0.197 126 D C 2.103 178.343 176.300 -0.101 0.000 0.987 126 D CA 0.898 54.865 54.000 -0.055 0.000 0.829 126 D CB -0.257 40.512 40.800 -0.052 0.000 0.961 126 D HN 0.429 nan 8.370 nan 0.000 0.460 127 L N 0.848 121.958 121.223 -0.189 0.000 2.012 127 L HA -0.194 4.146 4.340 0.000 0.000 0.210 127 L C 2.518 179.235 176.870 -0.254 0.000 1.073 127 L CA 1.554 56.162 54.840 -0.386 0.000 0.748 127 L CB -0.572 40.983 42.059 -0.841 0.000 0.891 127 L HN 0.098 nan 8.230 nan 0.000 0.431 128 S N -0.874 114.744 115.700 -0.135 0.000 2.447 128 S HA -0.205 4.265 4.470 0.000 0.000 0.233 128 S C 1.816 176.426 174.600 0.016 0.000 1.006 128 S CA 0.923 59.136 58.200 0.023 0.000 0.957 128 S CB -0.237 63.011 63.200 0.079 0.000 0.773 128 S HN 0.323 nan 8.310 nan 0.000 0.507 129 K N 0.813 121.204 120.400 -0.015 0.000 2.417 129 K HA 0.144 4.464 4.320 0.000 0.000 0.196 129 K C 0.204 176.792 176.600 -0.019 0.000 1.023 129 K CA -0.026 56.254 56.287 -0.011 0.000 1.122 129 K CB 0.233 32.725 32.500 -0.013 0.000 0.850 129 K HN 0.721 nan 8.250 nan 0.000 0.521 130 Q N -3.072 116.710 119.800 -0.031 0.000 2.615 130 Q HA 0.357 4.697 4.340 0.000 0.000 0.298 130 Q C -0.025 175.936 176.000 -0.065 0.000 1.023 130 Q CA -0.857 54.925 55.803 -0.036 0.000 0.768 130 Q CB 1.416 30.135 28.738 -0.032 0.000 1.500 130 Q HN -0.177 nan 8.270 nan 0.000 0.441 131 T N -1.369 113.148 114.554 -0.062 0.000 2.969 131 T HA 0.177 4.527 4.350 0.000 0.000 0.258 131 T C 1.420 176.087 174.700 -0.056 0.000 0.962 131 T CA 0.573 62.617 62.100 -0.093 0.000 0.903 131 T CB 0.290 69.127 68.868 -0.051 0.000 1.177 131 T HN 0.655 nan 8.240 nan 0.000 0.511 132 E N 1.541 121.726 120.200 -0.025 0.000 2.110 132 E HA 0.070 4.420 4.350 0.000 0.000 0.193 132 E C 0.817 177.425 176.600 0.013 0.000 0.988 132 E CA 0.788 57.187 56.400 -0.002 0.000 0.804 132 E CB -0.541 29.161 29.700 0.002 0.000 0.745 132 E HN 0.639 nan 8.360 nan 0.000 0.458 133 I N 0.702 121.280 120.570 0.013 0.000 2.312 133 I HA 0.546 4.716 4.170 0.000 0.000 0.290 133 I C 0.457 176.618 176.117 0.073 0.000 1.008 133 I CA -0.964 60.365 61.300 0.050 0.000 1.226 133 I CB 1.638 39.662 38.000 0.040 0.000 1.371 133 I HN 0.328 nan 8.210 nan 0.000 0.468 134 A N 6.894 129.772 122.820 0.098 0.000 2.313 134 A HA 0.692 5.012 4.320 0.000 0.000 0.261 134 A C -0.883 176.729 177.584 0.047 0.000 1.090 134 A CA 0.081 52.176 52.037 0.098 0.000 0.807 134 A CB 0.419 19.568 19.000 0.249 0.000 1.055 134 A HN 0.733 nan 8.150 nan 0.000 0.492 135 Y N -2.810 117.466 120.300 -0.040 0.000 2.565 135 Y HA 0.679 5.229 4.550 0.000 0.000 0.330 135 Y C -0.103 175.700 175.900 -0.162 0.000 1.150 135 Y CA -0.484 57.403 58.100 -0.355 0.000 1.055 135 Y CB 0.526 38.834 38.460 -0.255 0.000 1.337 135 Y HN 1.138 nan 8.280 nan 0.000 0.457 136 G N 0.218 108.966 108.800 -0.086 0.000 2.815 136 G HA2 0.707 4.667 3.960 0.000 0.000 0.305 136 G HA3 0.707 4.667 3.960 0.000 0.000 0.305 136 G C -1.185 173.826 174.900 0.185 0.000 1.277 136 G CA -0.409 44.685 45.100 -0.010 0.000 0.795 136 G HN 1.274 nan 8.290 nan 0.000 0.528 137 T N -2.784 111.977 114.554 0.346 0.000 2.778 137 T HA 0.620 4.970 4.350 0.000 0.000 0.293 137 T C -0.915 174.147 174.700 0.604 0.000 1.144 137 T CA -0.618 61.699 62.100 0.361 0.000 1.010 137 T CB 1.434 70.541 68.868 0.397 0.000 1.325 137 T HN 1.071 nan 8.240 nan 0.000 0.515 138 L N 1.934 123.414 121.223 0.429 0.000 2.462 138 L HA 0.303 4.643 4.340 0.000 0.000 0.272 138 L C 1.365 178.444 176.870 0.348 0.000 1.166 138 L CA 0.372 55.464 54.840 0.421 0.000 0.880 138 L CB 0.202 42.438 42.059 0.295 0.000 1.142 138 L HN 0.854 nan 8.230 nan 0.000 0.473 139 D N 1.540 122.131 120.400 0.319 0.000 2.158 139 D HA -0.154 4.486 4.640 0.000 0.000 0.197 139 D C 0.994 177.333 176.300 0.064 0.000 0.995 139 D CA 1.723 55.826 54.000 0.171 0.000 0.846 139 D CB 0.475 41.376 40.800 0.167 0.000 0.941 139 D HN 0.662 nan 8.370 nan 0.000 0.456 140 S N -1.062 114.712 115.700 0.124 0.000 2.663 140 S HA 0.460 4.930 4.470 0.000 0.000 0.243 140 S C 0.450 175.121 174.600 0.119 0.000 1.009 140 S CA -0.140 58.123 58.200 0.103 0.000 0.988 140 S CB 1.311 64.583 63.200 0.120 0.000 0.896 140 S HN 0.328 nan 8.310 nan 0.000 0.502 141 G N 1.380 110.234 108.800 0.089 0.000 2.990 141 G HA2 0.403 4.363 3.960 0.000 0.000 0.208 141 G HA3 0.403 4.363 3.960 0.000 0.000 0.208 141 G C 0.896 175.807 174.900 0.018 0.000 1.334 141 G CA 0.107 45.226 45.100 0.033 0.000 1.024 141 G HN 0.289 nan 8.290 nan 0.000 0.574 142 S N -1.134 114.552 115.700 -0.023 0.000 2.447 142 S HA -0.101 4.370 4.470 0.000 0.000 0.233 142 S C 2.035 176.641 174.600 0.010 0.000 1.006 142 S CA 2.034 60.228 58.200 -0.010 0.000 0.957 142 S CB -0.534 62.642 63.200 -0.040 0.000 0.773 142 S HN 0.425 nan 8.310 nan 0.000 0.507 143 T N 2.321 116.882 114.554 0.012 0.000 2.737 143 T HA -0.043 4.307 4.350 0.000 0.000 0.265 143 T C 1.758 176.624 174.700 0.278 0.000 1.038 143 T CA 1.583 63.731 62.100 0.080 0.000 1.144 143 T CB -0.283 68.626 68.868 0.067 0.000 0.866 143 T HN 0.553 nan 8.240 nan 0.000 0.434 144 K N 0.744 121.291 120.400 0.246 0.000 2.057 144 K HA -0.153 4.167 4.320 0.000 0.000 0.207 144 K C 2.352 178.998 176.600 0.077 0.000 1.049 144 K CA 1.419 57.880 56.287 0.290 0.000 0.931 144 K CB -0.070 32.509 32.500 0.133 0.000 0.714 144 K HN 0.092 nan 8.250 nan 0.000 0.440 145 E N 0.315 120.511 120.200 -0.005 0.000 2.110 145 E HA -0.199 4.151 4.350 0.000 0.000 0.193 145 E C 1.615 178.123 176.600 -0.153 0.000 0.988 145 E CA 1.201 57.532 56.400 -0.116 0.000 0.804 145 E CB -0.376 29.294 29.700 -0.051 0.000 0.745 145 E HN 0.396 nan 8.360 nan 0.000 0.458 146 F N -0.424 119.396 119.950 -0.217 0.000 2.102 146 F HA -0.161 4.366 4.527 0.000 0.000 0.298 146 F C 1.643 177.203 175.800 -0.400 0.000 1.105 146 F CA 1.461 59.262 58.000 -0.332 0.000 1.239 146 F CB -0.364 38.360 39.000 -0.459 0.000 0.991 146 F HN 0.035 nan 8.300 nan 0.000 0.474 147 F N 0.587 120.458 119.950 -0.131 0.000 2.259 147 F HA -0.017 4.510 4.527 0.000 0.000 0.298 147 F C 2.634 178.024 175.800 -0.683 0.000 1.088 147 F CA 1.508 59.404 58.000 -0.174 0.000 1.358 147 F CB -0.796 38.374 39.000 0.283 0.000 1.040 147 F HN -0.089 nan 8.300 nan 0.000 0.505 148 R N 0.448 120.342 120.500 -1.011 0.000 2.075 148 R HA -0.065 4.275 4.340 0.000 0.000 0.232 148 R C 1.970 177.808 176.300 -0.769 0.000 1.126 148 R CA 1.259 56.383 56.100 -1.627 0.000 0.963 148 R CB -0.002 29.559 30.300 -1.233 0.000 0.858 148 R HN 0.002 nan 8.270 nan 0.000 0.435 149 R N 0.258 120.453 120.500 -0.508 0.000 2.280 149 R HA 0.126 4.466 4.340 0.000 0.000 0.195 149 R C 0.556 176.667 176.300 -0.314 0.000 0.935 149 R CA 0.155 56.056 56.100 -0.331 0.000 1.033 149 R CB 0.066 30.214 30.300 -0.255 0.000 0.964 149 R HN 0.071 nan 8.270 nan 0.000 0.489 150 S N 1.199 116.646 115.700 -0.422 0.000 2.533 150 S HA 0.004 4.474 4.470 0.000 0.000 0.282 150 S C 0.956 175.466 174.600 -0.150 0.000 1.304 150 S CA 0.053 58.033 58.200 -0.366 0.000 1.063 150 S CB 0.867 63.762 63.200 -0.509 0.000 0.881 150 S HN 0.022 nan 8.310 nan 0.000 0.493 151 K N 3.850 124.181 120.400 -0.114 0.000 2.358 151 K HA 0.319 4.639 4.320 0.000 0.000 0.197 151 K C 0.350 176.916 176.600 -0.056 0.000 1.025 151 K CA -0.134 56.118 56.287 -0.059 0.000 1.104 151 K CB -0.205 32.263 32.500 -0.053 0.000 0.855 151 K HN 0.747 nan 8.250 nan 0.000 0.531 152 I N 1.418 121.940 120.570 -0.081 0.000 2.533 152 I HA 0.059 4.229 4.170 0.000 0.000 0.284 152 I C 1.881 177.902 176.117 -0.160 0.000 1.109 152 I CA -0.149 61.053 61.300 -0.163 0.000 1.412 152 I CB 1.082 38.906 38.000 -0.294 0.000 1.396 152 I HN 0.176 nan 8.210 nan 0.000 0.543 153 A N 6.598 129.336 122.820 -0.136 0.000 1.894 153 A HA -0.202 4.118 4.320 0.000 0.000 0.220 153 A C 2.185 179.739 177.584 -0.050 0.000 1.237 153 A CA 2.380 54.373 52.037 -0.073 0.000 0.660 153 A CB -0.869 18.090 19.000 -0.068 0.000 0.835 153 A HN 0.624 nan 8.150 nan 0.000 0.461 154 V N -0.969 118.848 119.914 -0.163 0.000 2.295 154 V HA -0.245 3.875 4.120 0.000 0.000 0.246 154 V C 2.393 178.608 176.094 0.200 0.000 1.049 154 V CA 2.216 64.482 62.300 -0.057 0.000 1.024 154 V CB -1.028 30.702 31.823 -0.156 0.000 0.648 154 V HN 0.564 nan 8.190 nan 0.000 0.447 155 F N 0.583 120.664 119.950 0.220 0.000 2.234 155 F HA -0.079 4.448 4.527 0.000 0.000 0.299 155 F C 2.213 178.244 175.800 0.386 0.000 1.087 155 F CA 1.268 59.491 58.000 0.371 0.000 1.340 155 F CB -1.106 38.005 39.000 0.185 0.000 1.031 155 F HN 0.308 nan 8.300 nan 0.000 0.500 156 D N 0.220 120.838 120.400 0.363 0.000 2.183 156 D HA -0.145 4.495 4.640 0.000 0.000 0.203 156 D C 2.165 178.671 176.300 0.343 0.000 0.969 156 D CA 0.962 55.159 54.000 0.328 0.000 0.842 156 D CB 0.028 40.935 40.800 0.178 0.000 0.957 156 D HN 0.142 nan 8.370 nan 0.000 0.484 157 K N -0.483 120.082 120.400 0.275 0.000 2.057 157 K HA -0.066 4.254 4.320 0.000 0.000 0.206 157 K C 2.110 178.900 176.600 0.317 0.000 1.050 157 K CA 1.063 57.491 56.287 0.235 0.000 0.935 157 K CB -0.060 32.541 32.500 0.168 0.000 0.715 157 K HN 0.134 nan 8.250 nan 0.000 0.439 158 M N -0.497 119.352 119.600 0.416 0.000 2.117 158 M HA -0.190 4.290 4.480 0.000 0.000 0.262 158 M C 2.067 178.637 176.300 0.450 0.000 1.065 158 M CA 1.657 57.259 55.300 0.503 0.000 1.114 158 M CB -0.479 32.422 32.600 0.500 0.000 1.361 158 M HN 0.414 nan 8.290 nan 0.000 0.408 159 W N 1.112 122.588 121.300 0.294 0.000 2.358 159 W HA -0.194 4.466 4.660 0.000 0.000 0.303 159 W C 1.730 178.340 176.519 0.151 0.000 1.208 159 W CA 1.778 59.262 57.345 0.232 0.000 1.274 159 W CB -0.378 29.247 29.460 0.275 0.000 1.138 159 W HN 0.161 nan 8.180 nan 0.000 0.515 160 T N 0.531 115.133 114.554 0.081 0.000 2.720 160 T HA -0.328 4.022 4.350 0.000 0.000 0.268 160 T C 1.329 175.938 174.700 -0.151 0.000 1.037 160 T CA 2.202 64.257 62.100 -0.075 0.000 1.144 160 T CB -0.913 68.004 68.868 0.081 0.000 0.864 160 T HN 0.412 nan 8.240 nan 0.000 0.444 161 Y N 1.442 121.666 120.300 -0.126 0.000 2.109 161 Y HA -0.041 4.509 4.550 0.000 0.000 0.285 161 Y C 2.327 178.043 175.900 -0.308 0.000 1.131 161 Y CA 1.225 59.215 58.100 -0.183 0.000 1.121 161 Y CB -0.559 37.812 38.460 -0.149 0.000 0.987 161 Y HN 0.084 nan 8.280 nan 0.000 0.495 162 M N 0.398 119.510 119.600 -0.813 0.000 2.082 162 M HA -0.260 4.220 4.480 0.000 0.000 0.258 162 M C 2.476 178.343 176.300 -0.722 0.000 1.069 162 M CA 2.614 57.357 55.300 -0.928 0.000 1.102 162 M CB -0.415 31.914 32.600 -0.451 0.000 1.336 162 M HN 0.381 nan 8.290 nan 0.000 0.404 163 R N -0.035 120.003 120.500 -0.770 0.000 2.159 163 R HA -0.049 4.291 4.340 0.000 0.000 0.237 163 R C 1.570 177.650 176.300 -0.367 0.000 1.131 163 R CA 1.714 57.413 56.100 -0.667 0.000 0.982 163 R CB -1.984 27.641 30.300 -1.125 0.000 0.868 163 R HN 0.679 nan 8.270 nan 0.000 0.453 164 S N -1.199 114.261 115.700 -0.400 0.000 2.650 164 S HA 0.574 5.044 4.470 0.000 0.000 0.240 164 S C 0.665 175.091 174.600 -0.290 0.000 1.007 164 S CA -0.170 57.869 58.200 -0.268 0.000 0.984 164 S CB 0.470 63.551 63.200 -0.198 0.000 0.910 164 S HN 0.816 nan 8.310 nan 0.000 0.509 165 A N 2.009 124.548 122.820 -0.467 0.000 2.477 165 A HA 0.545 4.865 4.320 0.000 0.000 0.246 165 A C 0.170 177.606 177.584 -0.246 0.000 1.078 165 A CA -0.002 51.762 52.037 -0.454 0.000 0.770 165 A CB 0.229 18.726 19.000 -0.839 0.000 1.011 165 A HN 0.422 nan 8.150 nan 0.000 0.494 166 E N 2.660 122.773 120.200 -0.146 0.000 2.224 166 E HA 0.443 4.793 4.350 0.000 0.000 0.265 166 E C -2.219 174.347 176.600 -0.057 0.000 0.878 166 E CA -1.379 54.968 56.400 -0.088 0.000 0.759 166 E CB 1.318 30.981 29.700 -0.062 0.000 1.164 166 E HN 0.728 nan 8.360 nan 0.000 0.414 167 P HA 0.086 nan 4.420 nan 0.000 0.273 167 P C 0.098 177.347 177.300 -0.086 0.000 1.250 167 P CA -0.466 62.599 63.100 -0.058 0.000 0.793 167 P CB 0.632 32.303 31.700 -0.049 0.000 1.011 168 S N -0.443 115.219 115.700 -0.063 0.000 2.563 168 S HA 0.002 4.473 4.470 0.000 0.000 0.294 168 S C 1.211 175.735 174.600 -0.127 0.000 1.279 168 S CA -0.244 57.917 58.200 -0.065 0.000 1.069 168 S CB -0.217 63.018 63.200 0.058 0.000 0.828 168 S HN 0.340 nan 8.310 nan 0.000 0.497 169 V N 3.512 123.236 119.914 -0.316 0.000 3.649 169 V HA 0.391 4.511 4.120 0.000 0.000 0.275 169 V C 0.186 176.147 176.094 -0.222 0.000 1.281 169 V CA -0.032 62.111 62.300 -0.261 0.000 1.143 169 V CB -1.182 30.402 31.823 -0.400 0.000 0.892 169 V HN 0.619 nan 8.190 nan 0.000 0.441 170 F N 1.660 121.680 119.950 0.117 0.000 2.379 170 F HA 0.701 5.228 4.527 0.000 0.000 0.332 170 F C 0.276 176.156 175.800 0.134 0.000 1.096 170 F CA -0.860 57.241 58.000 0.169 0.000 1.105 170 F CB 1.509 40.592 39.000 0.139 0.000 1.189 170 F HN 0.018 nan 8.300 nan 0.000 0.515 171 V N 0.394 120.531 119.914 0.370 0.000 2.864 171 V HA 0.572 4.692 4.120 0.000 0.000 0.314 171 V C 0.591 176.811 176.094 0.211 0.000 1.073 171 V CA -1.173 61.253 62.300 0.210 0.000 0.956 171 V CB 1.996 33.888 31.823 0.116 0.000 1.023 171 V HN 0.780 nan 8.190 nan 0.000 0.435 172 R N 1.166 121.748 120.500 0.138 0.000 2.115 172 R HA 0.136 4.476 4.340 0.000 0.000 0.230 172 R C 0.771 177.160 176.300 0.148 0.000 1.111 172 R CA 1.525 57.702 56.100 0.128 0.000 0.976 172 R CB -0.163 30.187 30.300 0.084 0.000 0.870 172 R HN 1.001 nan 8.270 nan 0.000 0.445 173 T N -5.236 109.403 114.554 0.141 0.000 2.864 173 T HA 0.219 4.569 4.350 0.000 0.000 0.299 173 T C 0.791 175.594 174.700 0.172 0.000 1.166 173 T CA -0.861 61.336 62.100 0.161 0.000 1.007 173 T CB 1.937 70.871 68.868 0.111 0.000 1.219 173 T HN -0.177 nan 8.240 nan 0.000 0.506 174 T N 1.311 115.999 114.554 0.223 0.000 2.684 174 T HA -0.070 4.280 4.350 0.000 0.000 0.267 174 T C 2.417 177.182 174.700 0.110 0.000 1.036 174 T CA 1.888 64.139 62.100 0.252 0.000 1.148 174 T CB -0.939 68.099 68.868 0.284 0.000 0.863 174 T HN 0.883 nan 8.240 nan 0.000 0.436 175 A N 1.193 124.071 122.820 0.097 0.000 1.948 175 A HA -0.203 4.117 4.320 0.000 0.000 0.220 175 A C 2.198 179.776 177.584 -0.010 0.000 1.177 175 A CA 2.086 54.154 52.037 0.052 0.000 0.636 175 A CB -0.628 18.407 19.000 0.059 0.000 0.815 175 A HN 0.655 nan 8.150 nan 0.000 0.449 176 E N -0.767 119.419 120.200 -0.023 0.000 2.107 176 E HA -0.066 4.284 4.350 0.000 0.000 0.191 176 E C 2.064 178.553 176.600 -0.186 0.000 0.982 176 E CA 0.846 57.203 56.400 -0.071 0.000 0.809 176 E CB -0.363 29.319 29.700 -0.031 0.000 0.756 176 E HN 0.521 nan 8.360 nan 0.000 0.459 177 G N 0.459 109.064 108.800 -0.325 0.000 2.402 177 G HA2 -0.198 3.763 3.960 0.000 0.000 0.216 177 G HA3 -0.198 3.763 3.960 0.000 0.000 0.216 177 G C 1.633 176.224 174.900 -0.514 0.000 1.162 177 G CA 0.791 45.426 45.100 -0.775 0.000 0.777 177 G HN 0.206 nan 8.290 nan 0.000 0.539 178 V N 1.614 121.359 119.914 -0.282 0.000 2.295 178 V HA -0.131 3.989 4.120 0.000 0.000 0.246 178 V C 3.327 179.397 176.094 -0.039 0.000 1.049 178 V CA 2.016 64.279 62.300 -0.061 0.000 1.024 178 V CB -0.847 30.996 31.823 0.032 0.000 0.648 178 V HN 0.458 nan 8.190 nan 0.000 0.447 179 A N -0.179 122.604 122.820 -0.062 0.000 1.972 179 A HA -0.249 4.071 4.320 0.000 0.000 0.219 179 A C 2.395 179.938 177.584 -0.069 0.000 1.169 179 A CA 2.005 54.014 52.037 -0.048 0.000 0.635 179 A CB -0.550 18.422 19.000 -0.048 0.000 0.810 179 A HN 0.493 nan 8.150 nan 0.000 0.446 180 R N -0.558 119.861 120.500 -0.134 0.000 2.092 180 R HA -0.064 4.276 4.340 0.000 0.000 0.231 180 R C 1.917 178.197 176.300 -0.034 0.000 1.119 180 R CA 1.540 57.518 56.100 -0.203 0.000 0.970 180 R CB -0.331 29.663 30.300 -0.509 0.000 0.864 180 R HN 0.305 nan 8.270 nan 0.000 0.440 181 V N 0.957 120.933 119.914 0.102 0.000 2.261 181 V HA -0.240 3.880 4.120 0.000 0.000 0.246 181 V C 2.332 178.489 176.094 0.105 0.000 1.047 181 V CA 1.978 64.403 62.300 0.210 0.000 1.015 181 V CB -0.468 31.474 31.823 0.199 0.000 0.642 181 V HN 0.382 nan 8.190 nan 0.000 0.446 182 R N 0.442 120.976 120.500 0.056 0.000 2.127 182 R HA -0.142 4.198 4.340 0.000 0.000 0.238 182 R C 2.278 178.592 176.300 0.024 0.000 1.134 182 R CA 1.825 57.946 56.100 0.035 0.000 0.975 182 R CB -0.365 29.947 30.300 0.020 0.000 0.865 182 R HN 0.570 nan 8.270 nan 0.000 0.447 183 K N 0.104 120.511 120.400 0.010 0.000 2.374 183 K HA 0.147 4.467 4.320 0.000 0.000 0.196 183 K C 1.468 178.073 176.600 0.009 0.000 1.023 183 K CA 0.493 56.780 56.287 0.001 0.000 1.103 183 K CB 0.326 32.814 32.500 -0.020 0.000 0.848 183 K HN 0.028 nan 8.250 nan 0.000 0.528 184 S N 0.925 116.646 115.700 0.034 0.000 2.593 184 S HA 0.100 4.570 4.470 0.000 0.000 0.217 184 S C 0.125 174.759 174.600 0.058 0.000 0.966 184 S CA 0.154 58.385 58.200 0.052 0.000 0.914 184 S CB -0.163 63.103 63.200 0.110 0.000 0.776 184 S HN 0.645 nan 8.310 nan 0.000 0.523 185 K N 0.020 120.447 120.400 0.046 0.000 3.088 185 K HA -0.216 4.104 4.320 0.000 0.000 0.273 185 K C 0.763 177.391 176.600 0.047 0.000 1.111 185 K CA 0.306 56.617 56.287 0.039 0.000 0.803 185 K CB -2.175 30.342 32.500 0.030 0.000 1.226 185 K HN 0.565 nan 8.250 nan 0.000 0.485 186 G N -0.081 108.757 108.800 0.064 0.000 2.157 186 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 186 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 186 G C 0.547 175.491 174.900 0.074 0.000 0.979 186 G CA 0.481 45.619 45.100 0.063 0.000 0.650 186 G HN 0.181 nan 8.290 nan 0.000 0.529 187 K N -0.805 119.653 120.400 0.096 0.000 2.404 187 K HA 0.289 4.609 4.320 0.000 0.000 0.194 187 K C -0.081 176.631 176.600 0.187 0.000 1.023 187 K CA -0.100 56.252 56.287 0.109 0.000 1.094 187 K CB 0.304 32.856 32.500 0.087 0.000 0.841 187 K HN 0.605 nan 8.250 nan 0.000 0.523 188 Y N 0.062 120.396 120.300 0.057 0.000 2.396 188 Y HA 0.483 5.033 4.550 0.000 0.000 0.332 188 Y C -1.451 174.516 175.900 0.111 0.000 1.034 188 Y CA -1.204 56.946 58.100 0.083 0.000 1.057 188 Y CB 1.519 40.011 38.460 0.054 0.000 1.220 188 Y HN -0.031 nan 8.280 nan 0.000 0.440 189 A N 4.793 127.400 122.820 -0.356 0.000 2.356 189 A HA 0.681 5.001 4.320 0.000 0.000 0.323 189 A C -2.430 174.929 177.584 -0.375 0.000 1.119 189 A CA -0.575 51.340 52.037 -0.205 0.000 0.790 189 A CB 0.966 19.904 19.000 -0.103 0.000 1.273 189 A HN 0.697 nan 8.150 nan 0.000 0.452 190 Y N 1.437 121.617 120.300 -0.201 0.000 2.350 190 Y HA 0.595 5.145 4.550 0.000 0.000 0.338 190 Y C -1.032 174.875 175.900 0.011 0.000 0.961 190 Y CA -1.173 56.882 58.100 -0.075 0.000 1.100 190 Y CB 1.439 39.980 38.460 0.135 0.000 1.179 190 Y HN 0.561 nan 8.280 nan 0.000 0.454 191 L N 8.017 129.058 121.223 -0.304 0.000 2.260 191 L HA 0.588 4.928 4.340 0.000 0.000 0.289 191 L C -0.611 175.974 176.870 -0.475 0.000 1.057 191 L CA -0.436 54.262 54.840 -0.236 0.000 0.811 191 L CB 0.571 42.607 42.059 -0.037 0.000 1.184 191 L HN 0.662 nan 8.230 nan 0.000 0.429 192 L N -0.101 120.939 121.223 -0.306 0.000 2.600 192 L HA 0.596 4.936 4.340 0.000 0.000 0.257 192 L C -0.851 175.968 176.870 -0.085 0.000 1.048 192 L CA -1.065 53.629 54.840 -0.243 0.000 0.869 192 L CB 1.891 43.815 42.059 -0.225 0.000 1.482 192 L HN 0.360 nan 8.230 nan 0.000 0.408 193 E N 0.969 121.152 120.200 -0.028 0.000 2.415 193 E HA 0.020 4.370 4.350 0.000 0.000 0.263 193 E C 0.997 177.627 176.600 0.050 0.000 0.995 193 E CA 0.576 56.971 56.400 -0.009 0.000 0.915 193 E CB 1.192 30.923 29.700 0.052 0.000 0.951 193 E HN 0.771 nan 8.360 nan 0.000 0.449 194 S N 2.179 117.875 115.700 -0.007 0.000 2.372 194 S HA -0.303 4.168 4.470 0.000 0.000 0.227 194 S C 1.977 176.659 174.600 0.136 0.000 1.044 194 S CA 2.080 60.300 58.200 0.033 0.000 1.050 194 S CB -0.919 62.261 63.200 -0.033 0.000 0.901 194 S HN 0.736 nan 8.310 nan 0.000 0.447 195 T N -0.939 113.711 114.554 0.160 0.000 2.833 195 T HA -0.013 4.337 4.350 0.000 0.000 0.269 195 T C 1.670 176.727 174.700 0.595 0.000 1.054 195 T CA 1.406 63.707 62.100 0.335 0.000 1.135 195 T CB -0.511 68.504 68.868 0.245 0.000 0.869 195 T HN 0.367 nan 8.240 nan 0.000 0.466 196 M N 2.092 121.957 119.600 0.443 0.000 2.200 196 M HA 0.151 4.631 4.480 0.000 0.000 0.265 196 M C 1.981 178.493 176.300 0.353 0.000 1.066 196 M CA 1.215 56.759 55.300 0.407 0.000 1.127 196 M CB -0.888 31.922 32.600 0.349 0.000 1.379 196 M HN 0.154 nan 8.290 nan 0.000 0.420 197 N N 0.517 119.382 118.700 0.274 0.000 2.069 197 N HA -0.181 4.559 4.740 0.000 0.000 0.191 197 N C 1.475 177.119 175.510 0.224 0.000 1.031 197 N CA 1.954 55.133 53.050 0.215 0.000 0.852 197 N CB -0.163 38.412 38.487 0.147 0.000 1.018 197 N HN 0.581 nan 8.380 nan 0.000 0.423 198 E N -1.257 119.117 120.200 0.290 0.000 2.110 198 E HA -0.212 4.138 4.350 0.000 0.000 0.193 198 E C 1.702 178.518 176.600 0.361 0.000 0.988 198 E CA 0.964 57.566 56.400 0.335 0.000 0.804 198 E CB -0.276 29.663 29.700 0.399 0.000 0.745 198 E HN 0.496 nan 8.360 nan 0.000 0.458 199 Y N 1.660 122.093 120.300 0.222 0.000 2.114 199 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 199 Y C 1.990 177.854 175.900 -0.061 0.000 1.143 199 Y CA 1.308 59.311 58.100 -0.163 0.000 1.135 199 Y CB -0.147 37.977 38.460 -0.561 0.000 0.980 199 Y HN -0.069 nan 8.280 nan 0.000 0.499 200 I N 1.106 121.613 120.570 -0.105 0.000 2.264 200 I HA -0.282 3.888 4.170 0.000 0.000 0.248 200 I C 2.392 178.443 176.117 -0.110 0.000 1.111 200 I CA 1.833 63.036 61.300 -0.161 0.000 1.382 200 I CB -1.475 36.562 38.000 0.062 0.000 1.060 200 I HN 0.458 nan 8.210 nan 0.000 0.418 201 E N 0.586 120.780 120.200 -0.011 0.000 2.265 201 E HA -0.207 4.143 4.350 0.000 0.000 0.196 201 E C 1.332 177.923 176.600 -0.014 0.000 0.996 201 E CA 0.796 57.206 56.400 0.016 0.000 0.832 201 E CB 0.256 29.998 29.700 0.072 0.000 0.756 201 E HN 0.423 nan 8.360 nan 0.000 0.491 202 Q N 0.364 120.124 119.800 -0.067 0.000 2.220 202 Q HA 0.128 4.468 4.340 0.000 0.000 0.205 202 Q C -0.385 175.521 176.000 -0.156 0.000 0.865 202 Q CA 0.144 55.907 55.803 -0.066 0.000 0.960 202 Q CB 0.682 29.421 28.738 0.001 0.000 1.097 202 Q HN 0.022 nan 8.270 nan 0.000 0.493 203 R N 0.606 120.980 120.500 -0.210 0.000 2.664 203 R HA 0.419 4.759 4.340 0.000 0.000 0.286 203 R C 0.161 176.397 176.300 -0.106 0.000 0.967 203 R CA -0.644 55.329 56.100 -0.212 0.000 0.933 203 R CB 1.222 31.331 30.300 -0.318 0.000 1.146 203 R HN -0.059 nan 8.270 nan 0.000 0.468 204 K N 2.692 123.048 120.400 -0.073 0.000 2.355 204 K HA 0.092 4.412 4.320 0.000 0.000 0.270 204 K C -1.316 175.265 176.600 -0.033 0.000 1.003 204 K CA -1.119 55.145 56.287 -0.038 0.000 0.957 204 K CB 0.502 32.987 32.500 -0.024 0.000 0.939 204 K HN 0.332 nan 8.250 nan 0.000 0.482 205 P HA 0.033 nan 4.420 nan 0.000 0.253 205 P C -0.629 176.667 177.300 -0.008 0.000 1.281 205 P CA 0.113 63.208 63.100 -0.009 0.000 0.792 205 P CB -0.399 31.299 31.700 -0.002 0.000 1.193 206 c N 1.026 119.617 118.600 -0.015 0.000 4.350 206 c HA -0.110 4.460 4.570 0.000 0.000 0.302 206 c C 1.035 175.128 174.090 0.005 0.000 1.390 206 c CA 0.801 57.125 56.329 -0.007 0.000 2.016 206 c CB -3.177 39.330 42.510 -0.004 0.000 1.271 206 c HN 0.510 nan 8.230 nan 0.000 0.760 207 D N -0.482 119.923 120.400 0.009 0.000 2.431 207 D HA 0.192 4.832 4.640 0.000 0.000 0.213 207 D C 0.543 176.860 176.300 0.028 0.000 1.130 207 D CA 0.803 54.813 54.000 0.018 0.000 0.834 207 D CB 0.087 40.898 40.800 0.017 0.000 0.985 207 D HN 0.714 nan 8.370 nan 0.000 0.504 208 T N -1.799 112.774 114.554 0.031 0.000 2.926 208 T HA 0.763 5.113 4.350 0.000 0.000 0.289 208 T C -0.040 174.688 174.700 0.046 0.000 1.054 208 T CA -0.939 61.189 62.100 0.047 0.000 1.015 208 T CB 2.312 71.218 68.868 0.063 0.000 1.167 208 T HN 0.230 nan 8.240 nan 0.000 0.526 209 M N -0.579 119.054 119.600 0.055 0.000 2.643 209 M HA 0.568 5.048 4.480 0.000 0.000 0.276 209 M C -1.424 174.910 176.300 0.058 0.000 1.200 209 M CA -1.131 54.201 55.300 0.054 0.000 0.863 209 M CB 2.240 34.864 32.600 0.041 0.000 1.711 209 M HN 0.679 nan 8.290 nan 0.000 0.492 210 K N 2.225 122.660 120.400 0.059 0.000 2.234 210 K HA 0.637 4.957 4.320 0.000 0.000 0.282 210 K C -1.106 175.514 176.600 0.033 0.000 1.039 210 K CA -0.589 55.730 56.287 0.052 0.000 0.928 210 K CB 1.088 33.626 32.500 0.063 0.000 1.039 210 K HN 0.688 nan 8.250 nan 0.000 0.470 211 V N 0.713 120.640 119.914 0.021 0.000 2.823 211 V HA 0.876 4.996 4.120 0.000 0.000 0.312 211 V C 0.174 176.270 176.094 0.004 0.000 1.072 211 V CA 0.029 62.335 62.300 0.011 0.000 0.937 211 V CB 0.725 32.551 31.823 0.004 0.000 1.013 211 V HN 1.096 nan 8.190 nan 0.000 0.430 212 G N 2.146 110.949 108.800 0.004 0.000 2.782 212 G HA2 0.350 4.310 3.960 0.000 0.000 0.228 212 G HA3 0.350 4.310 3.960 0.000 0.000 0.228 212 G C 0.161 175.062 174.900 0.002 0.000 1.372 212 G CA -0.024 45.079 45.100 0.005 0.000 0.862 212 G HN 2.066 nan 8.290 nan 0.000 0.547 213 G N -0.683 108.119 108.800 0.003 0.000 2.511 213 G HA2 0.563 4.523 3.960 0.000 0.000 0.316 213 G HA3 0.563 4.523 3.960 0.000 0.000 0.316 213 G C -0.019 174.867 174.900 -0.024 0.000 1.210 213 G CA -0.268 44.827 45.100 -0.008 0.000 0.969 213 G HN 0.828 nan 8.290 nan 0.000 0.492 214 N N -0.626 118.044 118.700 -0.050 0.000 2.518 214 N HA 0.100 4.840 4.740 0.000 0.000 0.266 214 N C 1.077 176.525 175.510 -0.104 0.000 1.196 214 N CA -0.580 52.410 53.050 -0.099 0.000 0.947 214 N CB 1.531 39.944 38.487 -0.123 0.000 1.098 214 N HN 0.132 nan 8.380 nan 0.000 0.450 215 L N 0.683 121.785 121.223 -0.202 0.000 2.313 215 L HA 0.041 4.381 4.340 0.000 0.000 0.214 215 L C 0.608 177.330 176.870 -0.246 0.000 1.119 215 L CA 1.233 55.928 54.840 -0.241 0.000 0.809 215 L CB -0.731 40.956 42.059 -0.620 0.000 0.933 215 L HN 0.695 nan 8.230 nan 0.000 0.449 216 D N -4.085 116.117 120.400 -0.330 0.000 2.768 216 D HA 0.359 4.999 4.640 0.000 0.000 0.327 216 D C -0.899 175.267 176.300 -0.223 0.000 1.302 216 D CA -0.655 53.191 54.000 -0.257 0.000 0.897 216 D CB 1.003 41.556 40.800 -0.410 0.000 1.420 216 D HN -0.260 nan 8.370 nan 0.000 0.494 217 S N -0.977 114.617 115.700 -0.177 0.000 2.538 217 S HA 0.763 5.233 4.470 0.000 0.000 0.288 217 S C -0.729 173.760 174.600 -0.185 0.000 1.108 217 S CA -0.905 57.192 58.200 -0.172 0.000 0.971 217 S CB 1.601 64.727 63.200 -0.123 0.000 1.041 217 S HN 0.710 nan 8.310 nan 0.000 0.483 218 K N 0.520 120.783 120.400 -0.228 0.000 2.670 218 K HA 0.782 5.102 4.320 0.000 0.000 0.289 218 K C -0.769 175.644 176.600 -0.312 0.000 1.045 218 K CA -1.250 54.891 56.287 -0.243 0.000 0.834 218 K CB 0.858 33.212 32.500 -0.244 0.000 1.531 218 K HN 0.691 nan 8.250 nan 0.000 0.376 219 G N -0.254 108.347 108.800 -0.332 0.000 2.672 219 G HA2 0.585 4.545 3.960 0.000 0.000 0.292 219 G HA3 0.585 4.545 3.960 0.000 0.000 0.292 219 G C -1.991 172.679 174.900 -0.383 0.000 1.375 219 G CA -0.582 44.273 45.100 -0.408 0.000 0.890 219 G HN 0.280 nan 8.290 nan 0.000 0.476 220 Y N -0.294 119.711 120.300 -0.492 0.000 2.334 220 Y HA 0.707 5.257 4.550 0.000 0.000 0.328 220 Y C 0.874 176.411 175.900 -0.604 0.000 1.130 220 Y CA -0.982 56.766 58.100 -0.587 0.000 1.163 220 Y CB 2.041 39.970 38.460 -0.886 0.000 1.207 220 Y HN 0.729 nan 8.280 nan 0.000 0.471 221 G N 2.203 111.022 108.800 0.031 0.000 2.619 221 G HA2 0.626 4.586 3.960 0.000 0.000 0.296 221 G HA3 0.626 4.586 3.960 0.000 0.000 0.296 221 G C -1.423 173.842 174.900 0.607 0.000 1.334 221 G CA -0.937 44.357 45.100 0.323 0.000 0.934 221 G HN 0.536 nan 8.290 nan 0.000 0.476 222 I N 1.300 122.179 120.570 0.516 0.000 2.416 222 I HA 0.445 4.615 4.170 0.000 0.000 0.288 222 I C 0.743 176.949 176.117 0.149 0.000 1.051 222 I CA -0.244 61.233 61.300 0.294 0.000 1.375 222 I CB 1.489 39.591 38.000 0.169 0.000 1.407 222 I HN 0.518 nan 8.210 nan 0.000 0.516 223 A N 4.967 127.765 122.820 -0.036 0.000 2.340 223 A HA 0.865 5.185 4.320 0.000 0.000 0.331 223 A C -0.175 177.263 177.584 -0.244 0.000 1.140 223 A CA -0.407 51.431 52.037 -0.331 0.000 0.801 223 A CB 1.235 19.826 19.000 -0.682 0.000 1.234 223 A HN 0.715 nan 8.150 nan 0.000 0.469 224 T N -0.386 114.007 114.554 -0.268 0.000 2.896 224 T HA 0.745 5.095 4.350 0.000 0.000 0.297 224 T C -3.222 171.337 174.700 -0.235 0.000 1.108 224 T CA -2.019 59.957 62.100 -0.207 0.000 1.004 224 T CB 1.529 70.309 68.868 -0.146 0.000 1.159 224 T HN 0.308 nan 8.240 nan 0.000 0.499 225 P HA 0.233 nan 4.420 nan 0.000 0.272 225 P C -0.323 176.874 177.300 -0.171 0.000 1.223 225 P CA -0.540 62.436 63.100 -0.207 0.000 0.784 225 P CB 0.377 31.974 31.700 -0.172 0.000 0.923 226 K N 1.522 121.821 120.400 -0.169 0.000 2.489 226 K HA 0.175 4.495 4.320 0.000 0.000 0.278 226 K C 1.278 177.821 176.600 -0.095 0.000 1.000 226 K CA 1.218 57.431 56.287 -0.123 0.000 1.012 226 K CB -0.505 31.928 32.500 -0.112 0.000 0.903 226 K HN 0.867 nan 8.250 nan 0.000 0.485 227 G N 1.553 110.309 108.800 -0.074 0.000 2.148 227 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 227 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 227 G C 0.207 175.070 174.900 -0.061 0.000 0.981 227 G CA 0.541 45.606 45.100 -0.058 0.000 0.670 227 G HN 0.626 nan 8.290 nan 0.000 0.528 228 S N 0.097 115.752 115.700 -0.076 0.000 2.572 228 S HA 0.466 4.936 4.470 0.000 0.000 0.279 228 S C 1.958 176.520 174.600 -0.063 0.000 1.341 228 S CA 0.919 59.070 58.200 -0.081 0.000 1.043 228 S CB 0.932 64.070 63.200 -0.104 0.000 0.887 228 S HN 1.537 nan 8.310 nan 0.000 0.516 229 S N 4.464 120.127 115.700 -0.062 0.000 2.481 229 S HA 0.038 4.508 4.470 0.000 0.000 0.231 229 S C 1.560 176.137 174.600 -0.038 0.000 0.996 229 S CA 0.381 58.555 58.200 -0.043 0.000 0.942 229 S CB -0.483 62.693 63.200 -0.040 0.000 0.768 229 S HN 0.728 nan 8.310 nan 0.000 0.520 230 L N 0.944 122.128 121.223 -0.065 0.000 2.307 230 L HA 0.221 4.561 4.340 0.000 0.000 0.211 230 L C 2.882 179.743 176.870 -0.014 0.000 1.099 230 L CA 0.559 55.368 54.840 -0.052 0.000 0.816 230 L CB -1.232 40.742 42.059 -0.142 0.000 0.952 230 L HN 0.477 nan 8.230 nan 0.000 0.455 231 G N 1.182 109.963 108.800 -0.031 0.000 2.599 231 G HA2 -0.436 3.524 3.960 0.000 0.000 0.219 231 G HA3 -0.436 3.524 3.960 0.000 0.000 0.219 231 G C 1.303 176.210 174.900 0.012 0.000 1.193 231 G CA 1.670 46.760 45.100 -0.016 0.000 0.778 231 G HN 0.404 nan 8.290 nan 0.000 0.589 232 N N 0.974 119.681 118.700 0.012 0.000 2.084 232 N HA 0.007 4.747 4.740 0.000 0.000 0.190 232 N C 2.413 177.944 175.510 0.035 0.000 1.030 232 N CA 2.031 55.093 53.050 0.022 0.000 0.849 232 N CB -0.453 38.044 38.487 0.016 0.000 1.012 232 N HN 0.301 nan 8.380 nan 0.000 0.423 233 A N -0.115 122.733 122.820 0.046 0.000 1.902 233 A HA -0.058 4.262 4.320 0.000 0.000 0.217 233 A C 2.424 180.053 177.584 0.075 0.000 1.181 233 A CA 1.504 53.580 52.037 0.066 0.000 0.623 233 A CB -0.892 18.162 19.000 0.091 0.000 0.818 233 A HN 0.205 nan 8.150 nan 0.000 0.443 234 V N 0.828 120.792 119.914 0.083 0.000 2.343 234 V HA -0.268 3.852 4.120 0.000 0.000 0.247 234 V C 2.464 178.595 176.094 0.062 0.000 1.051 234 V CA 2.367 64.719 62.300 0.085 0.000 1.036 234 V CB -1.045 30.828 31.823 0.084 0.000 0.654 234 V HN 0.768 nan 8.190 nan 0.000 0.451 235 N N 0.297 119.031 118.700 0.057 0.000 2.084 235 N HA -0.147 4.594 4.740 0.000 0.000 0.190 235 N C 1.669 177.202 175.510 0.039 0.000 1.030 235 N CA 1.701 54.785 53.050 0.056 0.000 0.849 235 N CB -0.304 38.213 38.487 0.050 0.000 1.012 235 N HN 0.440 nan 8.380 nan 0.000 0.423 236 L N -0.380 120.861 121.223 0.030 0.000 2.141 236 L HA -0.047 4.293 4.340 0.000 0.000 0.209 236 L C 2.403 179.268 176.870 -0.009 0.000 1.094 236 L CA 1.035 55.885 54.840 0.015 0.000 0.763 236 L CB -0.626 41.446 42.059 0.021 0.000 0.908 236 L HN 0.246 nan 8.230 nan 0.000 0.437 237 A N -0.113 122.701 122.820 -0.010 0.000 1.873 237 A HA -0.140 4.180 4.320 0.000 0.000 0.215 237 A C 2.358 179.880 177.584 -0.103 0.000 1.186 237 A CA 1.622 53.613 52.037 -0.077 0.000 0.616 237 A CB -0.795 18.189 19.000 -0.026 0.000 0.823 237 A HN 0.157 nan 8.150 nan 0.000 0.442 238 V N 0.332 120.233 119.914 -0.022 0.000 2.287 238 V HA -0.294 3.826 4.120 0.000 0.000 0.248 238 V C 2.601 178.700 176.094 0.009 0.000 1.053 238 V CA 2.110 64.421 62.300 0.018 0.000 1.027 238 V CB -0.792 31.094 31.823 0.105 0.000 0.646 238 V HN 0.579 nan 8.190 nan 0.000 0.447 239 L N -0.378 120.849 121.223 0.006 0.000 2.042 239 L HA -0.249 4.091 4.340 0.000 0.000 0.210 239 L C 2.580 179.434 176.870 -0.027 0.000 1.076 239 L CA 2.103 56.944 54.840 0.001 0.000 0.749 239 L CB -0.641 41.421 42.059 0.005 0.000 0.893 239 L HN 0.339 nan 8.230 nan 0.000 0.432 240 K N 0.648 121.007 120.400 -0.068 0.000 2.026 240 K HA -0.165 4.155 4.320 0.000 0.000 0.208 240 K C 2.171 178.699 176.600 -0.120 0.000 1.048 240 K CA 1.199 57.425 56.287 -0.103 0.000 0.929 240 K CB -0.080 32.317 32.500 -0.170 0.000 0.713 240 K HN 0.188 nan 8.250 nan 0.000 0.439 241 L N 1.102 122.225 121.223 -0.166 0.000 2.042 241 L HA -0.241 4.100 4.340 0.000 0.000 0.210 241 L C 2.425 179.275 176.870 -0.033 0.000 1.076 241 L CA 1.383 56.148 54.840 -0.123 0.000 0.749 241 L CB -0.711 41.273 42.059 -0.126 0.000 0.893 241 L HN 0.372 nan 8.230 nan 0.000 0.432 242 N N 0.449 119.147 118.700 -0.004 0.000 2.142 242 N HA -0.193 4.547 4.740 0.000 0.000 0.186 242 N C 1.722 177.241 175.510 0.014 0.000 1.023 242 N CA 1.436 54.503 53.050 0.027 0.000 0.852 242 N CB 0.034 38.546 38.487 0.042 0.000 0.998 242 N HN 0.294 nan 8.380 nan 0.000 0.424 243 E N -0.382 119.818 120.200 0.000 0.000 2.268 243 E HA -0.104 4.246 4.350 0.000 0.000 0.195 243 E C 1.484 178.086 176.600 0.003 0.000 0.995 243 E CA 0.627 57.027 56.400 0.001 0.000 0.836 243 E CB 0.014 29.712 29.700 -0.004 0.000 0.763 243 E HN 0.553 nan 8.360 nan 0.000 0.491 244 Q N -0.968 118.831 119.800 -0.001 0.000 2.425 244 Q HA 0.068 4.408 4.340 0.000 0.000 0.204 244 Q C 1.091 177.102 176.000 0.018 0.000 0.933 244 Q CA 0.450 56.258 55.803 0.008 0.000 0.939 244 Q CB 0.838 29.579 28.738 0.006 0.000 1.044 244 Q HN 0.384 nan 8.270 nan 0.000 0.513 245 G N 1.052 109.865 108.800 0.021 0.000 2.179 245 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 245 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 245 G C 0.600 175.526 174.900 0.044 0.000 0.977 245 G CA 0.439 45.559 45.100 0.033 0.000 0.641 245 G HN 0.391 nan 8.290 nan 0.000 0.533 246 L N 0.417 121.661 121.223 0.034 0.000 2.046 246 L HA 0.140 4.480 4.340 0.000 0.000 0.208 246 L C 2.801 179.705 176.870 0.057 0.000 1.077 246 L CA 2.348 57.210 54.840 0.037 0.000 0.747 246 L CB -0.226 41.842 42.059 0.015 0.000 0.896 246 L HN 0.409 nan 8.230 nan 0.000 0.432 247 L N -0.744 120.523 121.223 0.072 0.000 2.131 247 L HA -0.203 4.137 4.340 0.000 0.000 0.210 247 L C 2.155 179.141 176.870 0.192 0.000 1.092 247 L CA 1.058 55.985 54.840 0.144 0.000 0.759 247 L CB -0.892 41.280 42.059 0.190 0.000 0.903 247 L HN 0.311 nan 8.230 nan 0.000 0.435 248 D N 0.614 121.092 120.400 0.130 0.000 2.117 248 D HA -0.148 4.492 4.640 0.000 0.000 0.198 248 D C 2.469 178.856 176.300 0.145 0.000 0.982 248 D CA 1.778 55.851 54.000 0.122 0.000 0.828 248 D CB 0.035 40.884 40.800 0.081 0.000 0.967 248 D HN 0.300 nan 8.370 nan 0.000 0.464 249 K N 1.202 121.675 120.400 0.121 0.000 2.057 249 K HA -0.062 4.258 4.320 0.000 0.000 0.207 249 K C 2.349 179.045 176.600 0.161 0.000 1.049 249 K CA 0.901 57.257 56.287 0.115 0.000 0.931 249 K CB -1.240 31.306 32.500 0.077 0.000 0.714 249 K HN 0.185 nan 8.250 nan 0.000 0.440 250 L N -0.048 121.297 121.223 0.203 0.000 2.141 250 L HA -0.154 4.186 4.340 0.000 0.000 0.209 250 L C 2.828 180.055 176.870 0.594 0.000 1.094 250 L CA 1.716 56.760 54.840 0.340 0.000 0.763 250 L CB -0.276 41.863 42.059 0.134 0.000 0.908 250 L HN 0.411 nan 8.230 nan 0.000 0.437 251 K N 1.255 121.939 120.400 0.473 0.000 2.025 251 K HA -0.172 4.148 4.320 0.000 0.000 0.207 251 K C 2.017 178.765 176.600 0.247 0.000 1.049 251 K CA 2.006 58.450 56.287 0.262 0.000 0.933 251 K CB -0.818 31.680 32.500 -0.004 0.000 0.714 251 K HN 0.285 nan 8.250 nan 0.000 0.438 252 N N 1.289 120.146 118.700 0.263 0.000 2.120 252 N HA -0.233 4.508 4.740 0.000 0.000 0.188 252 N C 1.957 177.578 175.510 0.186 0.000 1.024 252 N CA 1.992 55.231 53.050 0.316 0.000 0.852 252 N CB -0.559 38.085 38.487 0.260 0.000 1.003 252 N HN 0.508 nan 8.380 nan 0.000 0.424 253 K N -1.062 119.397 120.400 0.099 0.000 2.032 253 K HA -0.150 4.170 4.320 0.000 0.000 0.209 253 K C 1.553 177.989 176.600 -0.275 0.000 1.048 253 K CA 1.826 58.019 56.287 -0.158 0.000 0.927 253 K CB -0.350 31.955 32.500 -0.324 0.000 0.712 253 K HN 0.725 nan 8.250 nan 0.000 0.441 254 W N -0.947 120.488 121.300 0.226 0.000 2.863 254 W HA 0.088 4.748 4.660 0.000 0.000 0.258 254 W C 1.844 178.363 176.519 -0.001 0.000 1.298 254 W CA -0.632 56.780 57.345 0.112 0.000 1.451 254 W CB 0.089 29.599 29.460 0.083 0.000 1.107 254 W HN 0.195 nan 8.180 nan 0.000 0.641 255 W N -1.552 119.699 121.300 -0.081 0.000 3.008 255 W HA -0.053 4.607 4.660 0.000 0.000 0.273 255 W C 1.826 178.162 176.519 -0.303 0.000 1.012 255 W CA 0.737 57.889 57.345 -0.322 0.000 1.885 255 W CB -1.081 27.799 29.460 -0.966 0.000 1.150 255 W HN -0.153 nan 8.180 nan 0.000 0.564 256 Y N 0.883 121.389 120.300 0.344 0.000 2.269 256 Y HA -0.071 4.479 4.550 0.000 0.000 0.294 256 Y C 2.033 177.992 175.900 0.097 0.000 1.120 256 Y CA 0.659 58.868 58.100 0.183 0.000 1.159 256 Y CB -1.339 37.212 38.460 0.151 0.000 1.024 256 Y HN -0.127 nan 8.280 nan 0.000 0.532 257 D N 0.061 120.568 120.400 0.178 0.000 2.264 257 D HA -0.100 4.540 4.640 0.000 0.000 0.208 257 D C 1.800 178.117 176.300 0.028 0.000 0.966 257 D CA 0.822 54.865 54.000 0.073 0.000 0.864 257 D CB -0.136 40.666 40.800 0.005 0.000 0.933 257 D HN 0.196 nan 8.370 nan 0.000 0.499 258 K N 0.000 120.418 120.400 0.030 0.000 2.400 258 K HA 0.193 4.513 4.320 0.000 0.000 0.194 258 K C 1.302 177.916 176.600 0.023 0.000 1.033 258 K CA 0.250 56.547 56.287 0.017 0.000 1.021 258 K CB 0.016 32.542 32.500 0.043 0.000 0.808 258 K HN 0.277 nan 8.250 nan 0.000 0.505 259 G N 1.706 110.538 108.800 0.053 0.000 2.187 259 G HA2 -0.112 3.848 3.960 0.000 0.000 0.239 259 G HA3 -0.112 3.848 3.960 0.000 0.000 0.239 259 G C 0.149 175.057 174.900 0.013 0.000 1.200 259 G CA 0.002 45.126 45.100 0.039 0.000 0.888 259 G HN 0.517 nan 8.290 nan 0.000 0.482 260 E N 0.903 121.093 120.200 -0.016 0.000 2.538 260 E HA 0.125 4.475 4.350 0.000 0.000 0.207 260 E C 0.416 177.011 176.600 -0.009 0.000 1.002 260 E CA -0.354 56.037 56.400 -0.015 0.000 0.952 260 E CB 0.456 30.136 29.700 -0.033 0.000 1.031 260 E HN 0.433 nan 8.360 nan 0.000 0.476 261 c N 0.000 118.600 118.600 0.000 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.333 56.329 0.006 0.000 1.963 261 c CB 0.000 42.513 42.510 0.005 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568