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 1xco_1_C DATA FIRST_RESID 1 DATA SEQUENCE MADLFSTVQE KVAGKDVKIV FPEGLDERIL EAVSKLAGNK VLNPIVIGNE DATA SEQUENCE NEIQAKAKEL NLTLGGVKIY DPHTYEGMED LVQAFVERRK GKATEEQARK DATA SEQUENCE ALLDENYFGT MLVYKGLADG LVSGAAHSTA DTVRPALQII KTKEGVKKTS DATA SEQUENCE GVFIMARGEE QYVFADCAIN IAPDSQDLAE IAIESANTAK MFDIEPRVAM DATA SEQUENCE LSFSTKGSAK SDETEKVADA VKIAKEKAPE LTLDGEFQFD AAFVPSVAEK DATA SEQUENCE KAPDSEIKGD ANVFVFPSLE AGNIGYKIAQ RLGNFEAVGP ILQGLNMPVN DATA SEQUENCE DLSRGCNAED VYNLALITAA QAL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.197 176.300 -0.172 0.000 1.140 1 M CA 0.000 55.192 55.300 -0.180 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.154 0.000 1.302 2 A N 1.298 124.119 122.820 0.002 0.000 1.892 2 A HA -0.208 4.112 4.320 0.000 0.000 0.218 2 A C 1.360 179.005 177.584 0.102 0.000 1.188 2 A CA 2.596 54.713 52.037 0.133 0.000 0.631 2 A CB -1.272 17.789 19.000 0.102 0.000 0.822 2 A HN 0.782 nan 8.150 nan 0.000 0.447 3 D N -0.237 120.181 120.400 0.030 0.000 2.371 3 D HA -0.052 4.588 4.640 0.000 0.000 0.221 3 D C 1.507 177.820 176.300 0.022 0.000 0.986 3 D CA 0.667 54.689 54.000 0.036 0.000 0.899 3 D CB -0.520 40.291 40.800 0.017 0.000 0.902 3 D HN 0.511 nan 8.370 nan 0.000 0.530 4 L N -1.512 119.675 121.223 -0.059 0.000 2.270 4 L HA 0.134 4.474 4.340 0.000 0.000 0.210 4 L C 1.588 178.452 176.870 -0.010 0.000 1.104 4 L CA 0.683 55.471 54.840 -0.086 0.000 0.804 4 L CB -0.089 41.818 42.059 -0.254 0.000 0.937 4 L HN -0.107 nan 8.230 nan 0.000 0.450 5 F N -0.934 119.100 119.950 0.139 0.000 2.270 5 F HA -0.070 4.457 4.527 0.000 0.000 0.295 5 F C 2.514 178.376 175.800 0.103 0.000 1.087 5 F CA 0.706 58.791 58.000 0.143 0.000 1.365 5 F CB -0.032 39.050 39.000 0.137 0.000 1.056 5 F HN -0.009 nan 8.300 nan 0.000 0.506 6 S N -0.348 115.512 115.700 0.267 0.000 2.419 6 S HA -0.172 4.298 4.470 0.000 0.000 0.235 6 S C 1.955 176.629 174.600 0.124 0.000 1.019 6 S CA 1.703 60.003 58.200 0.167 0.000 0.982 6 S CB -0.578 62.692 63.200 0.116 0.000 0.789 6 S HN 0.350 nan 8.310 nan 0.000 0.490 7 T N 2.267 116.892 114.554 0.118 0.000 2.674 7 T HA -0.067 4.283 4.350 0.000 0.000 0.265 7 T C 2.013 176.750 174.700 0.062 0.000 1.039 7 T CA 1.455 63.603 62.100 0.080 0.000 1.150 7 T CB -0.487 68.431 68.868 0.083 0.000 0.864 7 T HN 0.240 nan 8.240 nan 0.000 0.427 8 V N 1.586 121.553 119.914 0.087 0.000 2.261 8 V HA -0.204 3.916 4.120 0.000 0.000 0.246 8 V C 2.605 178.725 176.094 0.042 0.000 1.047 8 V CA 1.886 64.202 62.300 0.025 0.000 1.015 8 V CB -0.820 31.040 31.823 0.062 0.000 0.642 8 V HN 0.467 nan 8.190 nan 0.000 0.446 9 Q N -0.246 119.615 119.800 0.101 0.000 2.297 9 Q HA -0.298 4.042 4.340 0.000 0.000 0.208 9 Q C 2.126 178.158 176.000 0.052 0.000 0.981 9 Q CA 1.879 57.730 55.803 0.079 0.000 0.876 9 Q CB -0.028 28.789 28.738 0.132 0.000 0.921 9 Q HN 0.711 nan 8.270 nan 0.000 0.446 10 E N 0.921 121.151 120.200 0.050 0.000 2.028 10 E HA -0.181 4.169 4.350 0.000 0.000 0.191 10 E C 1.479 178.087 176.600 0.015 0.000 0.988 10 E CA 1.926 58.346 56.400 0.034 0.000 0.799 10 E CB 0.054 29.774 29.700 0.034 0.000 0.755 10 E HN 0.372 nan 8.360 nan 0.000 0.447 11 K N -0.297 120.105 120.400 0.002 0.000 2.148 11 K HA -0.037 4.283 4.320 0.000 0.000 0.204 11 K C 2.179 178.768 176.600 -0.018 0.000 1.050 11 K CA 1.248 57.527 56.287 -0.013 0.000 0.942 11 K CB -0.015 32.467 32.500 -0.031 0.000 0.724 11 K HN 0.024 nan 8.250 nan 0.000 0.446 12 V N 1.918 121.820 119.914 -0.019 0.000 2.379 12 V HA -0.022 4.098 4.120 0.000 0.000 0.243 12 V C 1.144 177.227 176.094 -0.018 0.000 1.035 12 V CA 0.752 63.036 62.300 -0.027 0.000 1.035 12 V CB -0.451 31.348 31.823 -0.040 0.000 0.673 12 V HN 0.312 nan 8.190 nan 0.000 0.457 13 A N 0.143 122.960 122.820 -0.005 0.000 2.587 13 A HA 0.372 4.692 4.320 0.000 0.000 0.235 13 A C 1.657 179.241 177.584 0.000 0.000 1.044 13 A CA 0.973 53.011 52.037 0.002 0.000 0.754 13 A CB -0.747 18.265 19.000 0.020 0.000 0.968 13 A HN 1.372 nan 8.150 nan 0.000 0.509 14 G N 1.936 110.735 108.800 -0.001 0.000 2.383 14 G HA2 -0.296 3.664 3.960 0.000 0.000 0.229 14 G HA3 -0.296 3.664 3.960 0.000 0.000 0.229 14 G C 0.872 175.769 174.900 -0.005 0.000 1.089 14 G CA 0.760 45.859 45.100 -0.001 0.000 0.640 14 G HN 0.796 nan 8.290 nan 0.000 0.510 15 K N 2.125 122.520 120.400 -0.009 0.000 2.611 15 K HA 0.274 4.594 4.320 0.000 0.000 0.193 15 K C 0.804 177.396 176.600 -0.013 0.000 1.026 15 K CA 0.678 56.958 56.287 -0.011 0.000 1.063 15 K CB -0.454 32.037 32.500 -0.016 0.000 0.839 15 K HN 0.852 nan 8.250 nan 0.000 0.505 16 D N -0.880 119.513 120.400 -0.011 0.000 3.025 16 D HA -0.191 4.449 4.640 0.000 0.000 0.201 16 D C -0.547 175.745 176.300 -0.012 0.000 1.267 16 D CA 0.376 54.369 54.000 -0.011 0.000 0.736 16 D CB -1.704 39.093 40.800 -0.006 0.000 0.883 16 D HN -0.117 nan 8.370 nan 0.000 0.388 17 V N 0.486 120.389 119.914 -0.018 0.000 2.732 17 V HA 0.259 4.379 4.120 0.000 0.000 0.297 17 V C 0.975 177.060 176.094 -0.016 0.000 1.060 17 V CA -0.528 61.759 62.300 -0.023 0.000 1.038 17 V CB 1.314 33.116 31.823 -0.036 0.000 1.003 17 V HN 0.229 nan 8.190 nan 0.000 0.481 18 K N 3.763 124.154 120.400 -0.015 0.000 2.234 18 K HA 0.602 4.922 4.320 0.000 0.000 0.277 18 K C -1.058 175.527 176.600 -0.025 0.000 1.038 18 K CA -0.114 56.172 56.287 -0.003 0.000 0.888 18 K CB 0.965 33.468 32.500 0.005 0.000 1.091 18 K HN 0.389 nan 8.250 nan 0.000 0.467 19 I N 3.269 123.837 120.570 -0.003 0.000 2.406 19 I HA 0.222 4.392 4.170 0.000 0.000 0.290 19 I C -0.786 175.272 176.117 -0.097 0.000 0.999 19 I CA -0.852 60.371 61.300 -0.128 0.000 1.124 19 I CB 1.860 39.714 38.000 -0.243 0.000 1.289 19 I HN 0.287 nan 8.210 nan 0.000 0.441 20 V N 6.377 126.179 119.914 -0.186 0.000 2.546 20 V HA 0.364 4.484 4.120 0.000 0.000 0.284 20 V C -0.619 175.342 176.094 -0.222 0.000 1.050 20 V CA -0.441 61.826 62.300 -0.056 0.000 0.981 20 V CB 0.624 32.409 31.823 -0.064 0.000 0.990 20 V HN 0.380 nan 8.190 nan 0.000 0.474 21 F N 4.404 124.350 119.950 -0.008 0.000 2.532 21 F HA 0.431 4.958 4.527 0.000 0.000 0.365 21 F C -1.879 173.944 175.800 0.039 0.000 1.112 21 F CA -2.279 55.724 58.000 0.007 0.000 1.082 21 F CB 1.540 40.540 39.000 -0.001 0.000 1.319 21 F HN 0.346 nan 8.300 nan 0.000 0.457 22 P HA -0.147 nan 4.420 nan 0.000 0.219 22 P C 0.030 177.447 177.300 0.195 0.000 1.146 22 P CA 1.241 64.440 63.100 0.165 0.000 0.808 22 P CB 0.198 31.953 31.700 0.092 0.000 0.779 23 E N -0.379 119.947 120.200 0.211 0.000 2.346 23 E HA 0.146 4.496 4.350 0.000 0.000 0.317 23 E C 1.660 178.335 176.600 0.125 0.000 1.404 23 E CA -0.211 56.297 56.400 0.181 0.000 1.534 23 E CB -0.859 28.943 29.700 0.170 0.000 1.309 23 E HN 0.146 nan 8.360 nan 0.000 0.499 24 G N 1.095 109.965 108.800 0.117 0.000 2.503 24 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 24 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 24 G C 1.090 176.014 174.900 0.041 0.000 1.131 24 G CA 0.463 45.608 45.100 0.074 0.000 0.756 24 G HN 0.318 nan 8.290 nan 0.000 0.572 25 L N 0.440 121.689 121.223 0.043 0.000 2.611 25 L HA 0.318 4.658 4.340 0.000 0.000 0.229 25 L C 0.224 177.103 176.870 0.014 0.000 1.137 25 L CA -0.482 54.372 54.840 0.023 0.000 0.901 25 L CB -0.440 41.633 42.059 0.023 0.000 1.098 25 L HN 0.128 nan 8.230 nan 0.000 0.456 26 D N -0.173 120.238 120.400 0.019 0.000 2.312 26 D HA 0.045 4.685 4.640 0.000 0.000 0.252 26 D C 1.439 177.740 176.300 0.002 0.000 1.150 26 D CA 0.005 54.012 54.000 0.012 0.000 0.870 26 D CB 1.092 41.909 40.800 0.027 0.000 1.153 26 D HN 0.273 nan 8.370 nan 0.000 0.457 27 E N 2.915 123.114 120.200 -0.002 0.000 2.204 27 E HA -0.210 4.140 4.350 0.000 0.000 0.194 27 E C 1.459 178.053 176.600 -0.009 0.000 0.989 27 E CA 0.585 56.980 56.400 -0.009 0.000 0.824 27 E CB 0.119 29.814 29.700 -0.007 0.000 0.756 27 E HN 0.305 nan 8.360 nan 0.000 0.477 28 R N 0.669 121.170 120.500 0.002 0.000 2.066 28 R HA -0.052 4.288 4.340 0.000 0.000 0.232 28 R C 2.230 178.530 176.300 0.001 0.000 1.131 28 R CA 1.060 57.166 56.100 0.009 0.000 0.955 28 R CB -0.541 29.774 30.300 0.025 0.000 0.851 28 R HN 0.154 nan 8.270 nan 0.000 0.432 29 I N 0.396 120.967 120.570 0.002 0.000 2.163 29 I HA -0.246 3.925 4.170 0.000 0.000 0.243 29 I C 2.015 178.046 176.117 -0.143 0.000 1.085 29 I CA 1.433 62.707 61.300 -0.043 0.000 1.347 29 I CB -0.427 37.578 38.000 0.009 0.000 1.044 29 I HN 0.095 nan 8.210 nan 0.000 0.408 30 L N -0.373 120.795 121.223 -0.093 0.000 2.083 30 L HA -0.231 4.109 4.340 0.000 0.000 0.209 30 L C 2.411 179.229 176.870 -0.087 0.000 1.083 30 L CA 1.441 56.221 54.840 -0.100 0.000 0.752 30 L CB -0.683 41.342 42.059 -0.057 0.000 0.899 30 L HN 0.319 nan 8.230 nan 0.000 0.433 31 E N 0.012 120.180 120.200 -0.055 0.000 2.107 31 E HA -0.162 4.188 4.350 0.000 0.000 0.191 31 E C 2.317 178.901 176.600 -0.026 0.000 0.982 31 E CA 1.026 57.405 56.400 -0.035 0.000 0.809 31 E CB -0.096 29.593 29.700 -0.019 0.000 0.756 31 E HN 0.487 nan 8.360 nan 0.000 0.459 32 A N 0.678 123.478 122.820 -0.033 0.000 1.898 32 A HA -0.105 4.215 4.320 0.000 0.000 0.216 32 A C 2.426 179.952 177.584 -0.097 0.000 1.181 32 A CA 0.898 52.940 52.037 0.008 0.000 0.620 32 A CB -0.532 18.474 19.000 0.010 0.000 0.819 32 A HN 0.127 nan 8.150 nan 0.000 0.442 33 V N -0.422 119.331 119.914 -0.268 0.000 2.427 33 V HA -0.174 3.946 4.120 0.000 0.000 0.248 33 V C 2.853 178.837 176.094 -0.182 0.000 1.051 33 V CA 2.233 64.306 62.300 -0.378 0.000 1.048 33 V CB -0.268 31.236 31.823 -0.531 0.000 0.666 33 V HN 0.687 nan 8.190 nan 0.000 0.456 34 S N -0.503 115.126 115.700 -0.119 0.000 2.356 34 S HA -0.288 4.182 4.470 0.000 0.000 0.223 34 S C 2.148 176.731 174.600 -0.027 0.000 1.032 34 S CA 2.278 60.439 58.200 -0.066 0.000 1.005 34 S CB -0.264 62.907 63.200 -0.049 0.000 0.867 34 S HN 0.600 nan 8.310 nan 0.000 0.449 35 K N 0.254 120.660 120.400 0.009 0.000 2.057 35 K HA 0.050 4.370 4.320 0.000 0.000 0.206 35 K C 2.214 178.882 176.600 0.113 0.000 1.050 35 K CA 1.173 57.502 56.287 0.071 0.000 0.935 35 K CB -0.272 32.297 32.500 0.116 0.000 0.715 35 K HN 0.400 nan 8.250 nan 0.000 0.439 36 L N 0.447 121.717 121.223 0.078 0.000 2.012 36 L HA -0.199 4.141 4.340 0.000 0.000 0.210 36 L C 2.594 179.456 176.870 -0.013 0.000 1.073 36 L CA 1.500 56.334 54.840 -0.011 0.000 0.748 36 L CB -0.525 41.447 42.059 -0.146 0.000 0.891 36 L HN 0.298 nan 8.230 nan 0.000 0.431 37 A N -0.060 122.741 122.820 -0.032 0.000 1.968 37 A HA -0.033 4.287 4.320 0.000 0.000 0.217 37 A C 2.382 179.961 177.584 -0.008 0.000 1.169 37 A CA 1.281 53.301 52.037 -0.027 0.000 0.638 37 A CB -1.052 17.921 19.000 -0.045 0.000 0.812 37 A HN 0.442 nan 8.150 nan 0.000 0.446 38 G N 0.352 109.153 108.800 0.001 0.000 2.442 38 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 38 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 38 G C 1.109 176.020 174.900 0.018 0.000 1.141 38 G CA 1.110 46.215 45.100 0.008 0.000 0.763 38 G HN 0.565 nan 8.290 nan 0.000 0.554 39 N N 0.333 119.054 118.700 0.036 0.000 2.270 39 N HA 0.084 4.824 4.740 0.000 0.000 0.198 39 N C 0.311 175.839 175.510 0.029 0.000 1.117 39 N CA 0.133 53.208 53.050 0.041 0.000 0.845 39 N CB 0.405 38.938 38.487 0.075 0.000 0.980 39 N HN 0.366 nan 8.380 nan 0.000 0.486 40 K N -0.355 120.054 120.400 0.015 0.000 3.069 40 K HA -0.141 4.179 4.320 0.000 0.000 0.267 40 K C 0.759 177.361 176.600 0.003 0.000 1.082 40 K CA 0.145 56.435 56.287 0.005 0.000 0.782 40 K CB -2.020 30.483 32.500 0.005 0.000 1.230 40 K HN -0.024 nan 8.250 nan 0.000 0.488 41 V N -0.468 119.447 119.914 0.001 0.000 2.261 41 V HA -0.169 3.951 4.120 0.000 0.000 0.246 41 V C 1.204 177.279 176.094 -0.032 0.000 1.047 41 V CA 2.170 64.462 62.300 -0.014 0.000 1.015 41 V CB -0.558 31.239 31.823 -0.044 0.000 0.642 41 V HN 0.459 nan 8.190 nan 0.000 0.446 42 L N -3.688 117.512 121.223 -0.039 0.000 2.669 42 L HA 0.656 4.996 4.340 0.000 0.000 0.255 42 L C -1.080 175.782 176.870 -0.013 0.000 1.123 42 L CA -0.942 53.881 54.840 -0.028 0.000 0.941 42 L CB 1.072 43.109 42.059 -0.037 0.000 1.552 42 L HN -0.232 nan 8.230 nan 0.000 0.394 43 N N 1.424 120.124 118.700 0.001 0.000 2.609 43 N HA 0.421 5.161 4.740 0.000 0.000 0.234 43 N C -2.656 172.876 175.510 0.036 0.000 1.001 43 N CA -1.262 51.790 53.050 0.004 0.000 0.926 43 N CB 0.993 39.479 38.487 -0.001 0.000 1.130 43 N HN 0.543 nan 8.380 nan 0.000 0.510 44 P HA 0.265 nan 4.420 nan 0.000 0.276 44 P C -0.340 176.979 177.300 0.031 0.000 1.230 44 P CA -0.139 63.016 63.100 0.091 0.000 0.776 44 P CB 1.303 32.930 31.700 -0.122 0.000 0.888 45 I N 3.513 124.158 120.570 0.126 0.000 2.420 45 I HA 0.219 4.389 4.170 0.000 0.000 0.282 45 I C 0.358 176.543 176.117 0.113 0.000 1.019 45 I CA -1.024 60.276 61.300 0.001 0.000 1.130 45 I CB 1.946 39.921 38.000 -0.042 0.000 1.262 45 I HN 0.036 nan 8.210 nan 0.000 0.454 46 V N 6.802 126.732 119.914 0.025 0.000 2.904 46 V HA 0.411 4.531 4.120 0.000 0.000 0.305 46 V C 0.218 176.384 176.094 0.121 0.000 1.067 46 V CA -0.437 61.908 62.300 0.074 0.000 1.044 46 V CB 2.085 33.902 31.823 -0.010 0.000 1.050 46 V HN 0.394 nan 8.190 nan 0.000 0.475 47 I N 2.371 123.041 120.570 0.167 0.000 2.465 47 I HA 0.820 4.990 4.170 0.000 0.000 0.291 47 I C 0.381 176.589 176.117 0.151 0.000 1.014 47 I CA 0.168 61.597 61.300 0.216 0.000 1.093 47 I CB 0.996 39.160 38.000 0.273 0.000 1.267 47 I HN 0.860 nan 8.210 nan 0.000 0.431 48 G N 5.059 113.937 108.800 0.130 0.000 2.369 48 G HA2 -0.069 3.891 3.960 0.000 0.000 0.293 48 G HA3 -0.069 3.891 3.960 0.000 0.000 0.293 48 G C -1.268 173.684 174.900 0.086 0.000 1.301 48 G CA -1.020 44.136 45.100 0.094 0.000 0.913 48 G HN 0.629 nan 8.290 nan 0.000 0.540 49 N N -0.209 118.534 118.700 0.073 0.000 2.475 49 N HA 0.262 5.002 4.740 0.000 0.000 0.267 49 N C 1.249 176.790 175.510 0.052 0.000 1.169 49 N CA 0.690 53.778 53.050 0.063 0.000 0.947 49 N CB 1.179 39.692 38.487 0.044 0.000 1.061 49 N HN 0.700 nan 8.380 nan 0.000 0.466 50 E N 2.996 123.229 120.200 0.056 0.000 2.038 50 E HA -0.308 4.042 4.350 0.000 0.000 0.195 50 E C 0.869 177.486 176.600 0.027 0.000 1.000 50 E CA 1.433 57.859 56.400 0.044 0.000 0.803 50 E CB 0.064 29.794 29.700 0.050 0.000 0.750 50 E HN 0.658 nan 8.360 nan 0.000 0.448 51 N N 0.612 119.326 118.700 0.023 0.000 2.149 51 N HA -0.171 4.569 4.740 0.000 0.000 0.188 51 N C 1.585 177.102 175.510 0.011 0.000 1.019 51 N CA 1.255 54.314 53.050 0.014 0.000 0.857 51 N CB -0.188 38.305 38.487 0.010 0.000 0.997 51 N HN 0.333 nan 8.380 nan 0.000 0.426 52 E N 0.493 120.701 120.200 0.014 0.000 2.006 52 E HA -0.074 4.276 4.350 0.000 0.000 0.192 52 E C 2.129 178.736 176.600 0.011 0.000 0.993 52 E CA 0.716 57.123 56.400 0.012 0.000 0.808 52 E CB -0.195 29.515 29.700 0.016 0.000 0.764 52 E HN 0.253 nan 8.360 nan 0.000 0.449 53 I N 1.127 121.707 120.570 0.016 0.000 2.145 53 I HA -0.357 3.813 4.170 0.000 0.000 0.244 53 I C 2.703 178.821 176.117 0.001 0.000 1.075 53 I CA 1.387 62.693 61.300 0.010 0.000 1.332 53 I CB -0.209 37.800 38.000 0.015 0.000 1.033 53 I HN 0.117 nan 8.210 nan 0.000 0.410 54 Q N 0.406 120.208 119.800 0.004 0.000 2.135 54 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 54 Q C 2.203 178.201 176.000 -0.002 0.000 0.981 54 Q CA 2.207 58.009 55.803 -0.001 0.000 0.856 54 Q CB -0.262 28.478 28.738 0.003 0.000 0.902 54 Q HN 0.585 nan 8.270 nan 0.000 0.425 55 A N -0.166 122.654 122.820 0.000 0.000 1.929 55 A HA -0.144 4.177 4.320 0.000 0.000 0.216 55 A C 1.969 179.551 177.584 -0.003 0.000 1.176 55 A CA 1.650 53.686 52.037 -0.001 0.000 0.628 55 A CB -0.418 18.582 19.000 0.000 0.000 0.816 55 A HN 0.203 nan 8.150 nan 0.000 0.444 56 K N 0.461 120.860 120.400 -0.003 0.000 2.097 56 K HA 0.045 4.365 4.320 0.000 0.000 0.206 56 K C 1.935 178.529 176.600 -0.009 0.000 1.049 56 K CA 1.545 57.829 56.287 -0.005 0.000 0.933 56 K CB -0.610 31.889 32.500 -0.003 0.000 0.717 56 K HN 0.316 nan 8.250 nan 0.000 0.442 57 A N 0.827 123.639 122.820 -0.012 0.000 1.933 57 A HA -0.190 4.130 4.320 0.000 0.000 0.218 57 A C 2.116 179.692 177.584 -0.014 0.000 1.175 57 A CA 1.890 53.917 52.037 -0.017 0.000 0.628 57 A CB -0.531 18.457 19.000 -0.021 0.000 0.814 57 A HN 0.408 nan 8.150 nan 0.000 0.444 58 K N 0.418 120.812 120.400 -0.010 0.000 2.097 58 K HA -0.188 4.132 4.320 0.000 0.000 0.206 58 K C 1.672 178.268 176.600 -0.008 0.000 1.049 58 K CA 1.639 57.921 56.287 -0.009 0.000 0.933 58 K CB -0.157 32.339 32.500 -0.006 0.000 0.717 58 K HN 0.770 nan 8.250 nan 0.000 0.442 59 E N 0.115 120.310 120.200 -0.008 0.000 2.489 59 E HA -0.048 4.302 4.350 0.000 0.000 0.193 59 E C 1.050 177.645 176.600 -0.008 0.000 1.057 59 E CA 0.171 56.567 56.400 -0.007 0.000 0.866 59 E CB 0.134 29.830 29.700 -0.006 0.000 0.916 59 E HN 0.313 nan 8.360 nan 0.000 0.500 60 L N 0.450 121.667 121.223 -0.010 0.000 2.808 60 L HA 0.230 4.570 4.340 0.000 0.000 0.246 60 L C -0.109 176.753 176.870 -0.013 0.000 1.153 60 L CA -0.484 54.349 54.840 -0.012 0.000 0.956 60 L CB -0.048 42.003 42.059 -0.014 0.000 1.270 60 L HN 0.025 nan 8.230 nan 0.000 0.528 61 N N 1.366 120.059 118.700 -0.012 0.000 2.758 61 N HA -0.150 4.590 4.740 0.000 0.000 0.248 61 N C -0.744 174.758 175.510 -0.014 0.000 1.076 61 N CA 0.902 53.945 53.050 -0.012 0.000 0.696 61 N CB -1.237 37.243 38.487 -0.011 0.000 0.979 61 N HN 0.293 nan 8.380 nan 0.000 0.550 62 L N -0.722 120.491 121.223 -0.016 0.000 2.319 62 L HA 0.600 4.940 4.340 0.000 0.000 0.267 62 L C 0.738 177.596 176.870 -0.019 0.000 1.011 62 L CA -0.634 54.194 54.840 -0.020 0.000 0.818 62 L CB 2.096 44.139 42.059 -0.026 0.000 1.316 62 L HN -0.119 nan 8.230 nan 0.000 0.432 63 T N 1.429 115.971 114.554 -0.021 0.000 2.887 63 T HA 0.486 4.836 4.350 0.000 0.000 0.288 63 T C 0.073 174.756 174.700 -0.028 0.000 1.021 63 T CA -0.440 61.648 62.100 -0.020 0.000 1.000 63 T CB 1.501 70.359 68.868 -0.016 0.000 1.034 63 T HN 0.344 nan 8.240 nan 0.000 0.467 64 L N 3.102 124.307 121.223 -0.028 0.000 3.029 64 L HA 0.301 4.641 4.340 0.000 0.000 0.231 64 L C 1.887 178.736 176.870 -0.036 0.000 1.327 64 L CA -0.575 54.241 54.840 -0.039 0.000 1.166 64 L CB -0.733 41.303 42.059 -0.039 0.000 1.532 64 L HN 0.955 nan 8.230 nan 0.000 0.473 65 G N 1.043 109.825 108.800 -0.030 0.000 3.449 65 G HA2 -0.328 3.632 3.960 0.000 0.000 0.212 65 G HA3 -0.328 3.632 3.960 0.000 0.000 0.212 65 G C 1.066 175.950 174.900 -0.028 0.000 1.072 65 G CA 0.621 45.706 45.100 -0.025 0.000 0.753 65 G HN 0.570 nan 8.290 nan 0.000 1.155 66 G N -0.682 108.101 108.800 -0.029 0.000 3.530 66 G HA2 0.415 4.375 3.960 0.000 0.000 0.269 66 G HA3 0.415 4.375 3.960 0.000 0.000 0.269 66 G C -0.278 174.595 174.900 -0.045 0.000 1.314 66 G CA -0.127 44.955 45.100 -0.030 0.000 1.441 66 G HN 0.435 nan 8.290 nan 0.000 0.595 67 V N 0.466 120.347 119.914 -0.055 0.000 2.394 67 V HA 0.345 4.465 4.120 0.000 0.000 0.282 67 V C 0.282 176.325 176.094 -0.084 0.000 1.031 67 V CA -0.979 61.275 62.300 -0.077 0.000 0.881 67 V CB 1.559 33.329 31.823 -0.087 0.000 0.982 67 V HN 0.376 nan 8.190 nan 0.000 0.451 68 K N 4.964 125.290 120.400 -0.122 0.000 2.110 68 K HA 0.705 5.025 4.320 0.000 0.000 0.263 68 K C -1.171 175.299 176.600 -0.216 0.000 0.975 68 K CA -0.579 55.594 56.287 -0.189 0.000 0.895 68 K CB 1.229 33.552 32.500 -0.296 0.000 1.060 68 K HN 0.632 nan 8.250 nan 0.000 0.448 69 I N 4.370 124.838 120.570 -0.169 0.000 2.436 69 I HA 0.269 4.439 4.170 0.000 0.000 0.289 69 I C -1.140 175.021 176.117 0.074 0.000 1.010 69 I CA -0.783 60.484 61.300 -0.054 0.000 1.098 69 I CB 1.440 39.451 38.000 0.018 0.000 1.266 69 I HN 0.621 nan 8.210 nan 0.000 0.434 70 Y N 3.812 124.213 120.300 0.169 0.000 2.364 70 Y HA 0.318 4.868 4.550 0.000 0.000 0.340 70 Y C -0.303 175.696 175.900 0.165 0.000 0.975 70 Y CA -1.041 57.209 58.100 0.249 0.000 1.089 70 Y CB 2.076 40.740 38.460 0.341 0.000 1.192 70 Y HN 0.434 nan 8.280 nan 0.000 0.454 71 D N 5.793 126.337 120.400 0.240 0.000 2.414 71 D HA 0.264 4.904 4.640 0.000 0.000 0.232 71 D C -2.187 173.969 176.300 -0.240 0.000 1.070 71 D CA -2.585 51.429 54.000 0.024 0.000 0.839 71 D CB 2.140 42.996 40.800 0.092 0.000 1.079 71 D HN 0.206 nan 8.370 nan 0.000 0.521 72 P HA -0.153 nan 4.420 nan 0.000 0.218 72 P C 0.341 177.303 177.300 -0.563 0.000 1.147 72 P CA 1.340 63.810 63.100 -1.050 0.000 0.827 72 P CB 0.113 31.215 31.700 -0.998 0.000 0.778 73 H N -3.461 115.491 119.070 -0.197 0.000 2.539 73 H HA 0.142 4.698 4.556 0.000 0.000 0.267 73 H C 1.082 176.382 175.328 -0.047 0.000 0.982 73 H CA 1.056 57.045 56.048 -0.098 0.000 1.146 73 H CB 0.105 29.826 29.762 -0.069 0.000 1.382 73 H HN 0.059 nan 8.280 nan 0.000 0.577 74 T N -1.629 112.959 114.554 0.056 0.000 2.992 74 T HA -0.006 4.344 4.350 0.000 0.000 0.255 74 T C -0.032 174.707 174.700 0.065 0.000 0.938 74 T CA -0.430 61.710 62.100 0.067 0.000 0.895 74 T CB -0.053 68.867 68.868 0.086 0.000 1.221 74 T HN 0.216 nan 8.240 nan 0.000 0.512 75 Y N 3.506 123.775 120.300 -0.052 0.000 2.865 75 Y HA -0.095 4.455 4.550 0.000 0.000 0.338 75 Y C 1.266 177.159 175.900 -0.011 0.000 1.269 75 Y CA 0.187 58.273 58.100 -0.023 0.000 1.585 75 Y CB 0.457 38.923 38.460 0.011 0.000 1.224 75 Y HN 0.170 nan 8.280 nan 0.000 0.554 76 E N 2.891 122.779 120.200 -0.520 0.000 2.204 76 E HA -0.061 4.289 4.350 0.000 0.000 0.194 76 E C 1.823 178.213 176.600 -0.350 0.000 0.989 76 E CA 1.170 57.356 56.400 -0.356 0.000 0.824 76 E CB 0.036 29.562 29.700 -0.290 0.000 0.756 76 E HN 0.825 nan 8.360 nan 0.000 0.477 77 G N -0.126 108.289 108.800 -0.643 0.000 3.314 77 G HA2 -0.025 3.935 3.960 0.000 0.000 0.238 77 G HA3 -0.025 3.935 3.960 0.000 0.000 0.238 77 G C 1.092 176.119 174.900 0.212 0.000 1.184 77 G CA -0.277 44.733 45.100 -0.150 0.000 0.806 77 G HN 0.013 nan 8.290 nan 0.000 0.536 78 M N 0.512 120.265 119.600 0.256 0.000 2.159 78 M HA -0.025 4.455 4.480 0.000 0.000 0.263 78 M C 2.186 178.573 176.300 0.144 0.000 1.063 78 M CA 1.083 56.548 55.300 0.276 0.000 1.110 78 M CB -0.518 32.190 32.600 0.180 0.000 1.374 78 M HN 0.510 nan 8.290 nan 0.000 0.411 79 E N -0.142 120.108 120.200 0.084 0.000 2.153 79 E HA -0.219 4.131 4.350 0.000 0.000 0.194 79 E C 1.242 177.887 176.600 0.075 0.000 0.988 79 E CA 1.190 57.626 56.400 0.061 0.000 0.811 79 E CB 0.169 29.889 29.700 0.032 0.000 0.746 79 E HN 0.429 nan 8.360 nan 0.000 0.466 80 D N 0.591 121.042 120.400 0.085 0.000 2.085 80 D HA -0.117 4.523 4.640 0.000 0.000 0.199 80 D C 2.253 178.624 176.300 0.119 0.000 0.981 80 D CA 0.748 54.800 54.000 0.087 0.000 0.834 80 D CB -0.355 40.490 40.800 0.075 0.000 0.992 80 D HN 0.230 nan 8.370 nan 0.000 0.457 81 L N 0.872 122.187 121.223 0.154 0.000 2.051 81 L HA -0.203 4.137 4.340 0.000 0.000 0.214 81 L C 2.642 179.620 176.870 0.180 0.000 1.076 81 L CA 0.813 55.753 54.840 0.166 0.000 0.758 81 L CB -0.573 41.588 42.059 0.170 0.000 0.890 81 L HN -0.049 nan 8.230 nan 0.000 0.433 82 V N -0.676 119.325 119.914 0.146 0.000 2.332 82 V HA -0.319 3.801 4.120 0.000 0.000 0.248 82 V C 2.478 178.683 176.094 0.186 0.000 1.055 82 V CA 1.914 64.301 62.300 0.145 0.000 1.038 82 V CB -0.470 31.407 31.823 0.089 0.000 0.651 82 V HN 0.432 nan 8.190 nan 0.000 0.450 83 Q N 0.216 120.100 119.800 0.141 0.000 2.079 83 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 83 Q C 2.204 178.290 176.000 0.142 0.000 0.974 83 Q CA 2.004 57.880 55.803 0.122 0.000 0.840 83 Q CB -0.698 28.090 28.738 0.083 0.000 0.898 83 Q HN 0.605 nan 8.270 nan 0.000 0.430 84 A N -0.546 122.375 122.820 0.168 0.000 1.940 84 A HA -0.178 4.142 4.320 0.000 0.000 0.219 84 A C 1.995 179.717 177.584 0.230 0.000 1.176 84 A CA 1.464 53.619 52.037 0.196 0.000 0.631 84 A CB -0.922 18.213 19.000 0.225 0.000 0.814 84 A HN 0.520 nan 8.150 nan 0.000 0.446 85 F N 0.918 120.930 119.950 0.102 0.000 2.084 85 F HA -0.157 4.370 4.527 0.000 0.000 0.296 85 F C 2.446 178.274 175.800 0.047 0.000 1.111 85 F CA 2.168 60.210 58.000 0.070 0.000 1.224 85 F CB -0.424 38.621 39.000 0.075 0.000 0.991 85 F HN 0.136 nan 8.300 nan 0.000 0.471 86 V N -1.064 118.947 119.914 0.161 0.000 2.380 86 V HA -0.285 3.835 4.120 0.000 0.000 0.251 86 V C 1.969 178.027 176.094 -0.060 0.000 1.063 86 V CA 2.388 64.706 62.300 0.030 0.000 1.055 86 V CB -1.031 30.848 31.823 0.094 0.000 0.657 86 V HN 0.513 nan 8.190 nan 0.000 0.455 87 E N 0.254 120.446 120.200 -0.013 0.000 2.047 87 E HA -0.201 4.149 4.350 0.000 0.000 0.191 87 E C 2.388 178.951 176.600 -0.063 0.000 0.987 87 E CA 1.342 57.733 56.400 -0.015 0.000 0.799 87 E CB -0.221 29.498 29.700 0.031 0.000 0.752 87 E HN 0.514 nan 8.360 nan 0.000 0.449 88 R N 1.147 121.592 120.500 -0.092 0.000 2.152 88 R HA -0.055 4.285 4.340 0.000 0.000 0.232 88 R C 1.312 177.455 176.300 -0.262 0.000 1.117 88 R CA 1.112 57.118 56.100 -0.157 0.000 0.981 88 R CB 0.054 30.224 30.300 -0.217 0.000 0.870 88 R HN -0.075 nan 8.270 nan 0.000 0.451 89 R N 1.314 121.589 120.500 -0.374 0.000 2.363 89 R HA 0.091 4.431 4.340 0.000 0.000 0.236 89 R C -0.224 175.967 176.300 -0.181 0.000 0.966 89 R CA -0.037 55.850 56.100 -0.356 0.000 1.100 89 R CB -0.216 29.754 30.300 -0.550 0.000 1.125 89 R HN 0.198 nan 8.270 nan 0.000 0.514 90 K N 0.660 120.982 120.400 -0.129 0.000 3.772 90 K HA -0.285 4.035 4.320 0.000 0.000 0.274 90 K C 0.873 177.440 176.600 -0.055 0.000 0.815 90 K CA 0.605 56.849 56.287 -0.073 0.000 0.642 90 K CB -1.492 30.973 32.500 -0.058 0.000 1.709 90 K HN 0.628 nan 8.250 nan 0.000 0.438 91 G N -0.131 108.639 108.800 -0.051 0.000 2.225 91 G HA2 -0.380 3.580 3.960 0.000 0.000 0.254 91 G HA3 -0.380 3.580 3.960 0.000 0.000 0.254 91 G C 0.769 175.654 174.900 -0.025 0.000 0.988 91 G CA 0.554 45.637 45.100 -0.028 0.000 0.625 91 G HN 0.459 nan 8.290 nan 0.000 0.527 92 K N 0.562 120.936 120.400 -0.044 0.000 2.439 92 K HA 0.419 4.739 4.320 0.000 0.000 0.197 92 K C 1.105 177.701 176.600 -0.006 0.000 1.041 92 K CA 0.919 57.188 56.287 -0.030 0.000 0.970 92 K CB 0.138 32.611 32.500 -0.045 0.000 0.773 92 K HN 0.724 nan 8.250 nan 0.000 0.479 93 A N 0.860 123.678 122.820 -0.004 0.000 2.371 93 A HA 0.428 4.748 4.320 0.000 0.000 0.311 93 A C -0.276 177.346 177.584 0.063 0.000 1.068 93 A CA -0.759 51.316 52.037 0.062 0.000 0.744 93 A CB 1.157 20.253 19.000 0.160 0.000 1.239 93 A HN 0.002 nan 8.150 nan 0.000 0.435 94 T N 0.362 114.955 114.554 0.065 0.000 2.788 94 T HA 0.213 4.563 4.350 0.000 0.000 0.280 94 T C 1.268 176.010 174.700 0.070 0.000 0.984 94 T CA -0.039 62.092 62.100 0.051 0.000 0.972 94 T CB 1.077 69.966 68.868 0.035 0.000 1.039 94 T HN 0.786 nan 8.240 nan 0.000 0.530 95 E N 0.313 120.546 120.200 0.055 0.000 2.072 95 E HA -0.168 4.182 4.350 0.000 0.000 0.191 95 E C 2.033 178.659 176.600 0.044 0.000 0.985 95 E CA 0.946 57.381 56.400 0.059 0.000 0.801 95 E CB 0.096 29.822 29.700 0.044 0.000 0.750 95 E HN 0.667 nan 8.360 nan 0.000 0.452 96 E N 0.698 120.915 120.200 0.029 0.000 2.077 96 E HA -0.254 4.096 4.350 0.000 0.000 0.193 96 E C 2.019 178.621 176.600 0.004 0.000 0.989 96 E CA 1.078 57.485 56.400 0.013 0.000 0.800 96 E CB -0.458 29.248 29.700 0.010 0.000 0.746 96 E HN 0.477 nan 8.360 nan 0.000 0.452 97 Q N 1.026 120.838 119.800 0.019 0.000 2.020 97 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 97 Q C 2.437 178.430 176.000 -0.011 0.000 0.982 97 Q CA 1.566 57.375 55.803 0.010 0.000 0.838 97 Q CB -0.372 28.393 28.738 0.045 0.000 0.899 97 Q HN 0.369 nan 8.270 nan 0.000 0.423 98 A N 1.534 124.393 122.820 0.067 0.000 1.948 98 A HA -0.255 4.065 4.320 0.000 0.000 0.220 98 A C 2.101 179.603 177.584 -0.137 0.000 1.177 98 A CA 1.698 53.747 52.037 0.019 0.000 0.636 98 A CB -0.589 18.585 19.000 0.291 0.000 0.815 98 A HN 0.231 nan 8.150 nan 0.000 0.449 99 R N -0.351 120.116 120.500 -0.055 0.000 2.073 99 R HA -0.168 4.172 4.340 0.000 0.000 0.234 99 R C 2.383 178.614 176.300 -0.115 0.000 1.134 99 R CA 1.927 57.986 56.100 -0.067 0.000 0.952 99 R CB -0.248 30.036 30.300 -0.026 0.000 0.850 99 R HN 0.623 nan 8.270 nan 0.000 0.433 100 K N -0.105 120.230 120.400 -0.107 0.000 2.026 100 K HA -0.128 4.192 4.320 0.000 0.000 0.208 100 K C 1.912 178.391 176.600 -0.201 0.000 1.048 100 K CA 1.541 57.756 56.287 -0.120 0.000 0.929 100 K CB -0.187 32.260 32.500 -0.090 0.000 0.713 100 K HN 0.210 nan 8.250 nan 0.000 0.439 101 A N 1.383 124.025 122.820 -0.296 0.000 1.933 101 A HA -0.097 4.223 4.320 0.000 0.000 0.218 101 A C 1.985 179.291 177.584 -0.463 0.000 1.175 101 A CA 1.198 52.929 52.037 -0.511 0.000 0.628 101 A CB -0.492 18.070 19.000 -0.730 0.000 0.814 101 A HN 0.370 nan 8.150 nan 0.000 0.444 102 L N -0.529 120.476 121.223 -0.363 0.000 2.599 102 L HA 0.079 4.419 4.340 0.000 0.000 0.230 102 L C 1.467 178.254 176.870 -0.138 0.000 1.141 102 L CA 0.162 54.887 54.840 -0.190 0.000 0.877 102 L CB -0.260 41.722 42.059 -0.129 0.000 1.009 102 L HN 0.376 nan 8.230 nan 0.000 0.447 103 L N -0.909 120.193 121.223 -0.203 0.000 2.591 103 L HA 0.047 4.387 4.340 0.000 0.000 0.228 103 L C 0.981 177.745 176.870 -0.177 0.000 1.133 103 L CA 0.103 54.776 54.840 -0.279 0.000 0.880 103 L CB -0.095 41.802 42.059 -0.269 0.000 1.033 103 L HN 0.219 nan 8.230 nan 0.000 0.450 104 D N 1.116 121.463 120.400 -0.087 0.000 2.304 104 D HA -0.041 4.599 4.640 0.000 0.000 0.250 104 D C 0.967 177.309 176.300 0.070 0.000 1.107 104 D CA -0.082 53.919 54.000 0.001 0.000 0.885 104 D CB 1.440 42.253 40.800 0.020 0.000 1.192 104 D HN 0.345 nan 8.370 nan 0.000 0.436 105 E N 3.551 123.799 120.200 0.079 0.000 2.118 105 E HA -0.253 4.097 4.350 0.000 0.000 0.195 105 E C 1.038 177.706 176.600 0.114 0.000 0.992 105 E CA 0.781 57.258 56.400 0.128 0.000 0.804 105 E CB -0.105 29.679 29.700 0.140 0.000 0.741 105 E HN 0.426 nan 8.360 nan 0.000 0.458 106 N N 0.397 119.110 118.700 0.021 0.000 2.106 106 N HA -0.121 4.619 4.740 0.000 0.000 0.188 106 N C 1.749 177.236 175.510 -0.037 0.000 1.029 106 N CA 1.204 54.217 53.050 -0.062 0.000 0.848 106 N CB -0.401 37.973 38.487 -0.189 0.000 1.007 106 N HN 0.240 nan 8.380 nan 0.000 0.423 107 Y N 0.322 120.585 120.300 -0.061 0.000 2.274 107 Y HA -0.126 4.424 4.550 0.000 0.000 0.290 107 Y C 2.231 178.108 175.900 -0.039 0.000 1.145 107 Y CA 0.908 58.966 58.100 -0.069 0.000 1.203 107 Y CB -0.572 37.800 38.460 -0.146 0.000 0.984 107 Y HN 0.047 nan 8.280 nan 0.000 0.533 108 F N -0.139 119.807 119.950 -0.006 0.000 2.113 108 F HA -0.058 4.469 4.527 0.000 0.000 0.297 108 F C 2.389 178.138 175.800 -0.084 0.000 1.103 108 F CA 1.509 59.462 58.000 -0.078 0.000 1.248 108 F CB -0.542 38.395 39.000 -0.106 0.000 0.999 108 F HN -0.030 nan 8.300 nan 0.000 0.475 109 G N -0.998 107.739 108.800 -0.105 0.000 2.448 109 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 109 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 109 G C 1.525 176.308 174.900 -0.194 0.000 1.127 109 G CA 1.315 46.301 45.100 -0.189 0.000 0.766 109 G HN 0.388 nan 8.290 nan 0.000 0.552 110 T N 1.201 115.661 114.554 -0.156 0.000 2.851 110 T HA -0.011 4.339 4.350 0.000 0.000 0.262 110 T C 2.495 177.150 174.700 -0.074 0.000 1.043 110 T CA 0.775 62.795 62.100 -0.134 0.000 1.140 110 T CB -0.134 68.619 68.868 -0.192 0.000 0.872 110 T HN 0.009 nan 8.240 nan 0.000 0.446 111 M N 1.085 120.643 119.600 -0.070 0.000 2.202 111 M HA 0.036 4.516 4.480 0.000 0.000 0.262 111 M C 2.134 178.397 176.300 -0.061 0.000 1.063 111 M CA 1.156 56.471 55.300 0.024 0.000 1.097 111 M CB -1.334 31.270 32.600 0.006 0.000 1.382 111 M HN 0.262 nan 8.290 nan 0.000 0.413 112 L N -1.404 119.660 121.223 -0.265 0.000 2.005 112 L HA -0.189 4.151 4.340 0.000 0.000 0.207 112 L C 2.473 179.274 176.870 -0.115 0.000 1.072 112 L CA 0.882 55.557 54.840 -0.275 0.000 0.744 112 L CB -0.837 40.979 42.059 -0.405 0.000 0.895 112 L HN 0.046 nan 8.230 nan 0.000 0.433 113 V N -0.717 119.147 119.914 -0.084 0.000 2.332 113 V HA -0.348 3.772 4.120 0.000 0.000 0.248 113 V C 2.282 178.391 176.094 0.024 0.000 1.055 113 V CA 1.956 64.234 62.300 -0.038 0.000 1.038 113 V CB -0.642 31.151 31.823 -0.049 0.000 0.651 113 V HN 0.427 nan 8.190 nan 0.000 0.450 114 Y N 1.253 121.504 120.300 -0.081 0.000 2.333 114 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 114 Y C 2.001 177.878 175.900 -0.039 0.000 1.144 114 Y CA 1.327 59.396 58.100 -0.052 0.000 1.228 114 Y CB 0.082 38.522 38.460 -0.034 0.000 0.985 114 Y HN 0.127 nan 8.280 nan 0.000 0.542 115 K N -0.409 119.905 120.400 -0.143 0.000 2.437 115 K HA 0.318 4.638 4.320 0.000 0.000 0.205 115 K C 1.316 177.836 176.600 -0.135 0.000 1.026 115 K CA 0.558 56.713 56.287 -0.219 0.000 1.153 115 K CB 0.053 32.485 32.500 -0.113 0.000 0.863 115 K HN 0.415 nan 8.250 nan 0.000 0.502 116 G N 1.272 110.010 108.800 -0.104 0.000 2.205 116 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 116 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 116 G C 0.838 175.719 174.900 -0.031 0.000 0.980 116 G CA 0.310 45.371 45.100 -0.065 0.000 0.632 116 G HN 0.325 nan 8.290 nan 0.000 0.533 117 L N 0.589 121.795 121.223 -0.028 0.000 2.551 117 L HA 0.543 4.883 4.340 0.000 0.000 0.228 117 L C 1.512 178.403 176.870 0.035 0.000 1.153 117 L CA 1.492 56.343 54.840 0.018 0.000 0.851 117 L CB -0.072 41.991 42.059 0.007 0.000 0.959 117 L HN 0.769 nan 8.230 nan 0.000 0.451 118 A N -1.985 120.831 122.820 -0.008 0.000 2.609 118 A HA 0.459 4.779 4.320 0.000 0.000 0.291 118 A C -0.514 177.049 177.584 -0.034 0.000 1.096 118 A CA -0.620 51.410 52.037 -0.012 0.000 0.684 118 A CB 0.866 19.851 19.000 -0.026 0.000 1.282 118 A HN -0.045 nan 8.150 nan 0.000 0.412 119 D N -0.078 120.297 120.400 -0.042 0.000 2.324 119 D HA 0.328 4.968 4.640 0.000 0.000 0.212 119 D C 0.794 177.054 176.300 -0.068 0.000 0.984 119 D CA 1.671 55.642 54.000 -0.049 0.000 0.885 119 D CB 0.766 41.539 40.800 -0.044 0.000 0.996 119 D HN 0.900 nan 8.370 nan 0.000 0.505 120 G N 0.281 109.022 108.800 -0.098 0.000 2.720 120 G HA2 0.507 4.467 3.960 0.000 0.000 0.295 120 G HA3 0.507 4.467 3.960 0.000 0.000 0.295 120 G C -1.850 172.936 174.900 -0.190 0.000 1.437 120 G CA -0.630 44.394 45.100 -0.127 0.000 0.886 120 G HN 0.085 nan 8.290 nan 0.000 0.509 121 L N 0.850 121.957 121.223 -0.193 0.000 2.334 121 L HA 0.897 5.237 4.340 0.000 0.000 0.270 121 L C -0.855 175.840 176.870 -0.292 0.000 1.018 121 L CA -0.991 53.704 54.840 -0.242 0.000 0.811 121 L CB 2.145 44.102 42.059 -0.170 0.000 1.271 121 L HN 0.335 nan 8.230 nan 0.000 0.443 122 V N 3.566 123.255 119.914 -0.376 0.000 2.555 122 V HA 0.427 4.547 4.120 0.000 0.000 0.283 122 V C -0.442 175.556 176.094 -0.160 0.000 1.020 122 V CA -0.140 61.970 62.300 -0.317 0.000 0.883 122 V CB 1.298 32.809 31.823 -0.521 0.000 1.030 122 V HN 0.883 nan 8.190 nan 0.000 0.448 123 S N 3.178 118.840 115.700 -0.063 0.000 2.971 123 S HA 0.902 5.372 4.470 0.000 0.000 0.320 123 S C 0.983 175.620 174.600 0.062 0.000 1.111 123 S CA 0.713 58.933 58.200 0.033 0.000 0.870 123 S CB 1.748 64.955 63.200 0.011 0.000 1.331 123 S HN 1.966 nan 8.310 nan 0.000 0.635 124 G N 0.283 109.162 108.800 0.132 0.000 2.254 124 G HA2 -0.172 3.788 3.960 0.000 0.000 0.225 124 G HA3 -0.172 3.788 3.960 0.000 0.000 0.225 124 G C 1.071 176.031 174.900 0.099 0.000 1.003 124 G CA 0.516 45.685 45.100 0.116 0.000 0.622 124 G HN 1.441 nan 8.290 nan 0.000 0.507 125 A N 0.056 122.932 122.820 0.092 0.000 2.259 125 A HA 0.604 4.924 4.320 0.000 0.000 0.212 125 A C 1.826 179.418 177.584 0.013 0.000 1.178 125 A CA 2.279 54.350 52.037 0.056 0.000 0.734 125 A CB -0.320 18.718 19.000 0.064 0.000 0.774 125 A HN 2.106 nan 8.150 nan 0.000 0.481 126 A N -1.249 121.557 122.820 -0.023 0.000 2.519 126 A HA 0.455 4.775 4.320 0.000 0.000 0.236 126 A C -0.176 177.168 177.584 -0.400 0.000 0.875 126 A CA -0.389 51.540 52.037 -0.180 0.000 1.172 126 A CB 0.247 19.110 19.000 -0.228 0.000 1.211 126 A HN 0.407 nan 8.150 nan 0.000 0.454 127 H N 0.024 119.115 119.070 0.035 0.000 3.016 127 H HA 0.454 5.010 4.556 0.000 0.000 0.362 127 H C -0.053 175.294 175.328 0.032 0.000 1.233 127 H CA 0.091 56.160 56.048 0.036 0.000 1.124 127 H CB 2.055 31.840 29.762 0.037 0.000 1.850 127 H HN 0.388 nan 8.280 nan 0.000 0.549 128 S N 0.043 115.842 115.700 0.164 0.000 2.584 128 S HA 0.012 4.482 4.470 0.000 0.000 0.270 128 S C 1.064 175.719 174.600 0.091 0.000 1.346 128 S CA -0.126 58.135 58.200 0.102 0.000 1.018 128 S CB 0.877 64.126 63.200 0.083 0.000 0.899 128 S HN 0.622 nan 8.310 nan 0.000 0.542 129 T N 1.654 116.249 114.554 0.067 0.000 2.929 129 T HA -0.032 4.318 4.350 0.000 0.000 0.271 129 T C 2.025 176.747 174.700 0.036 0.000 1.085 129 T CA 1.315 63.444 62.100 0.050 0.000 1.125 129 T CB -0.744 68.153 68.868 0.048 0.000 0.874 129 T HN 0.792 nan 8.240 nan 0.000 0.494 130 A N 1.766 124.612 122.820 0.044 0.000 1.898 130 A HA -0.103 4.217 4.320 0.000 0.000 0.216 130 A C 2.028 179.629 177.584 0.027 0.000 1.181 130 A CA 1.512 53.571 52.037 0.036 0.000 0.620 130 A CB -0.507 18.520 19.000 0.045 0.000 0.819 130 A HN 0.312 nan 8.150 nan 0.000 0.442 131 D N -0.841 119.584 120.400 0.041 0.000 2.310 131 D HA -0.044 4.596 4.640 0.000 0.000 0.212 131 D C 1.742 178.009 176.300 -0.055 0.000 0.965 131 D CA 1.506 55.517 54.000 0.020 0.000 0.879 131 D CB -0.216 40.615 40.800 0.052 0.000 0.921 131 D HN 0.414 nan 8.370 nan 0.000 0.510 132 T N -0.582 113.946 114.554 -0.042 0.000 2.901 132 T HA -0.041 4.309 4.350 0.000 0.000 0.252 132 T C 1.940 176.582 174.700 -0.097 0.000 1.035 132 T CA 0.482 62.533 62.100 -0.080 0.000 1.142 132 T CB -0.079 68.764 68.868 -0.041 0.000 0.869 132 T HN 0.017 nan 8.240 nan 0.000 0.442 133 V N 1.909 121.787 119.914 -0.060 0.000 2.871 133 V HA 0.019 4.140 4.120 0.000 0.000 0.256 133 V C 2.428 178.480 176.094 -0.071 0.000 1.082 133 V CA 1.647 63.911 62.300 -0.060 0.000 1.105 133 V CB -0.422 31.385 31.823 -0.027 0.000 0.713 133 V HN 0.293 nan 8.190 nan 0.000 0.473 134 R N 2.048 122.511 120.500 -0.062 0.000 2.096 134 R HA -0.061 4.280 4.340 0.000 0.000 0.229 134 R C 0.023 176.248 176.300 -0.126 0.000 1.134 134 R CA 2.661 58.734 56.100 -0.044 0.000 0.917 134 R CB -1.798 28.518 30.300 0.025 0.000 0.832 134 R HN 0.484 nan 8.270 nan 0.000 0.430 135 P HA -0.124 nan 4.420 nan 0.000 0.216 135 P C 0.784 177.896 177.300 -0.314 0.000 1.150 135 P CA 2.004 64.756 63.100 -0.581 0.000 0.837 135 P CB -0.197 30.730 31.700 -1.288 0.000 0.786 136 A N -0.357 122.320 122.820 -0.239 0.000 2.076 136 A HA -0.115 4.205 4.320 0.000 0.000 0.220 136 A C 2.315 179.822 177.584 -0.127 0.000 1.160 136 A CA 1.258 53.197 52.037 -0.163 0.000 0.653 136 A CB -1.356 17.570 19.000 -0.124 0.000 0.801 136 A HN 0.200 nan 8.150 nan 0.000 0.455 137 L N -1.786 119.370 121.223 -0.112 0.000 2.408 137 L HA -0.033 4.307 4.340 0.000 0.000 0.215 137 L C 2.616 179.432 176.870 -0.090 0.000 1.081 137 L CA 0.417 55.208 54.840 -0.081 0.000 0.840 137 L CB -0.297 41.732 42.059 -0.050 0.000 1.002 137 L HN 0.423 nan 8.230 nan 0.000 0.468 138 Q N 0.036 119.784 119.800 -0.087 0.000 2.137 138 Q HA -0.043 4.297 4.340 0.000 0.000 0.198 138 Q C 1.954 177.855 176.000 -0.165 0.000 0.960 138 Q CA 1.242 56.998 55.803 -0.077 0.000 0.847 138 Q CB 0.390 29.151 28.738 0.038 0.000 0.915 138 Q HN 0.523 nan 8.270 nan 0.000 0.448 139 I N 0.230 120.682 120.570 -0.197 0.000 3.025 139 I HA 0.009 4.179 4.170 0.000 0.000 0.236 139 I C 1.008 176.818 176.117 -0.513 0.000 1.063 139 I CA -0.036 61.043 61.300 -0.368 0.000 1.476 139 I CB 0.168 38.022 38.000 -0.245 0.000 1.331 139 I HN -0.011 nan 8.210 nan 0.000 0.457 140 I N 1.351 121.729 120.570 -0.320 0.000 2.696 140 I HA 0.068 4.238 4.170 0.000 0.000 0.284 140 I C 0.096 176.137 176.117 -0.126 0.000 1.129 140 I CA 0.405 61.609 61.300 -0.159 0.000 1.410 140 I CB 0.493 38.453 38.000 -0.066 0.000 1.399 140 I HN 0.196 nan 8.210 nan 0.000 0.579 141 K N 1.792 122.155 120.400 -0.062 0.000 2.149 141 K HA 0.482 4.802 4.320 0.000 0.000 0.241 141 K C -0.640 175.945 176.600 -0.026 0.000 1.083 141 K CA -0.798 55.457 56.287 -0.054 0.000 0.885 141 K CB 1.441 33.910 32.500 -0.053 0.000 1.374 141 K HN 0.673 nan 8.250 nan 0.000 0.511 142 T N -0.233 114.309 114.554 -0.021 0.000 2.910 142 T HA 0.255 4.605 4.350 0.000 0.000 0.293 142 T C 0.375 175.074 174.700 -0.002 0.000 1.015 142 T CA -0.665 61.429 62.100 -0.010 0.000 1.094 142 T CB 0.969 69.832 68.868 -0.008 0.000 0.968 142 T HN 0.292 nan 8.240 nan 0.000 0.521 143 K N 0.753 121.154 120.400 0.001 0.000 2.213 143 K HA -0.023 4.297 4.320 0.000 0.000 0.243 143 K C 1.608 178.210 176.600 0.003 0.000 1.085 143 K CA -0.190 56.099 56.287 0.004 0.000 0.818 143 K CB 0.086 32.588 32.500 0.004 0.000 1.106 143 K HN 0.851 nan 8.250 nan 0.000 0.520 144 E N 0.326 120.528 120.200 0.004 0.000 2.024 144 E HA -0.218 4.132 4.350 0.000 0.000 0.236 144 E C 1.118 177.719 176.600 0.002 0.000 0.995 144 E CA 2.329 58.731 56.400 0.003 0.000 0.904 144 E CB -0.761 28.940 29.700 0.002 0.000 0.823 144 E HN 0.712 nan 8.360 nan 0.000 0.552 145 G N -0.295 108.506 108.800 0.002 0.000 3.496 145 G HA2 0.347 4.307 3.960 0.000 0.000 0.273 145 G HA3 0.347 4.307 3.960 0.000 0.000 0.273 145 G C -0.724 174.178 174.900 0.003 0.000 1.279 145 G CA 0.071 45.172 45.100 0.002 0.000 1.041 145 G HN 0.146 nan 8.290 nan 0.000 0.539 146 V N -0.096 119.820 119.914 0.003 0.000 2.483 146 V HA 0.351 4.471 4.120 0.000 0.000 0.295 146 V C 0.690 176.785 176.094 0.002 0.000 1.035 146 V CA -0.624 61.679 62.300 0.005 0.000 0.896 146 V CB 1.963 33.790 31.823 0.006 0.000 0.986 146 V HN 0.261 nan 8.190 nan 0.000 0.447 147 K N 1.762 122.165 120.400 0.004 0.000 2.370 147 K HA 0.322 4.642 4.320 0.000 0.000 0.194 147 K C 0.179 176.781 176.600 0.003 0.000 1.070 147 K CA 0.369 56.657 56.287 0.002 0.000 0.998 147 K CB 0.554 33.056 32.500 0.003 0.000 0.911 147 K HN 0.584 nan 8.250 nan 0.000 0.533 148 K N 0.032 120.436 120.400 0.007 0.000 2.495 148 K HA 0.312 4.632 4.320 0.000 0.000 0.268 148 K C -0.945 175.663 176.600 0.012 0.000 1.008 148 K CA -0.718 55.575 56.287 0.009 0.000 0.882 148 K CB 2.204 34.713 32.500 0.014 0.000 1.443 148 K HN -0.183 nan 8.250 nan 0.000 0.447 149 T N 0.184 114.745 114.554 0.013 0.000 2.948 149 T HA 0.604 4.954 4.350 0.000 0.000 0.285 149 T C -0.453 174.266 174.700 0.030 0.000 1.019 149 T CA -0.898 61.212 62.100 0.017 0.000 1.013 149 T CB 1.367 70.239 68.868 0.007 0.000 1.117 149 T HN 0.676 nan 8.240 nan 0.000 0.533 150 S N -0.910 114.815 115.700 0.041 0.000 2.570 150 S HA 0.732 5.202 4.470 0.000 0.000 0.270 150 S C -0.558 174.084 174.600 0.070 0.000 1.149 150 S CA -1.221 57.016 58.200 0.061 0.000 0.837 150 S CB 1.607 64.850 63.200 0.072 0.000 1.124 150 S HN 1.096 nan 8.310 nan 0.000 0.465 151 G N 0.864 109.723 108.800 0.099 0.000 2.415 151 G HA2 0.571 4.531 3.960 0.000 0.000 0.317 151 G HA3 0.571 4.531 3.960 0.000 0.000 0.317 151 G C -0.147 174.872 174.900 0.197 0.000 1.152 151 G CA -0.580 44.583 45.100 0.105 0.000 0.956 151 G HN 1.348 nan 8.290 nan 0.000 0.458 152 V N 1.312 121.315 119.914 0.148 0.000 2.863 152 V HA 0.868 4.988 4.120 0.000 0.000 0.307 152 V C -1.045 175.175 176.094 0.211 0.000 1.061 152 V CA -1.100 61.341 62.300 0.236 0.000 1.024 152 V CB 1.399 33.329 31.823 0.179 0.000 1.049 152 V HN 0.366 nan 8.190 nan 0.000 0.471 153 F N 3.146 123.074 119.950 -0.037 0.000 2.539 153 F HA 0.660 5.187 4.527 0.000 0.000 0.318 153 F C -0.222 175.475 175.800 -0.171 0.000 1.135 153 F CA -0.948 56.951 58.000 -0.167 0.000 0.915 153 F CB 1.715 40.506 39.000 -0.349 0.000 1.176 153 F HN 0.335 nan 8.300 nan 0.000 0.440 154 I N 5.015 125.521 120.570 -0.107 0.000 2.441 154 I HA 0.253 4.423 4.170 0.000 0.000 0.287 154 I C -0.109 175.899 176.117 -0.183 0.000 1.049 154 I CA -0.331 60.816 61.300 -0.255 0.000 1.381 154 I CB 0.364 37.985 38.000 -0.632 0.000 1.409 154 I HN 0.309 nan 8.210 nan 0.000 0.523 155 M N 5.712 125.205 119.600 -0.179 0.000 2.364 155 M HA 0.771 5.251 4.480 0.000 0.000 0.334 155 M C -0.438 175.860 176.300 -0.003 0.000 1.107 155 M CA -0.691 54.519 55.300 -0.149 0.000 0.988 155 M CB 1.549 33.875 32.600 -0.457 0.000 1.673 155 M HN 0.637 nan 8.290 nan 0.000 0.441 156 A N 3.117 126.032 122.820 0.159 0.000 2.517 156 A HA 0.795 5.115 4.320 0.000 0.000 0.297 156 A C -1.029 176.495 177.584 -0.100 0.000 1.050 156 A CA -0.766 51.294 52.037 0.038 0.000 0.694 156 A CB 2.059 20.991 19.000 -0.113 0.000 1.277 156 A HN 0.810 nan 8.150 nan 0.000 0.400 157 R N 2.090 122.378 120.500 -0.352 0.000 2.518 157 R HA 0.499 4.839 4.340 0.000 0.000 0.296 157 R C 0.843 176.947 176.300 -0.327 0.000 1.080 157 R CA 0.674 56.419 56.100 -0.591 0.000 0.922 157 R CB 1.112 30.543 30.300 -1.448 0.000 1.184 157 R HN 2.257 nan 8.270 nan 0.000 0.445 158 G N 3.710 112.385 108.800 -0.208 0.000 2.686 158 G HA2 -0.439 3.521 3.960 0.000 0.000 0.329 158 G HA3 -0.439 3.521 3.960 0.000 0.000 0.329 158 G C 0.611 175.449 174.900 -0.103 0.000 1.187 158 G CA 0.947 45.970 45.100 -0.128 0.000 0.965 158 G HN 0.589 nan 8.290 nan 0.000 0.549 159 E N 1.772 121.923 120.200 -0.080 0.000 2.447 159 E HA 0.264 4.614 4.350 0.000 0.000 0.195 159 E C 0.987 177.548 176.600 -0.065 0.000 1.028 159 E CA 0.485 56.853 56.400 -0.052 0.000 0.876 159 E CB 0.122 29.811 29.700 -0.019 0.000 0.885 159 E HN 0.645 nan 8.360 nan 0.000 0.500 160 E N 0.929 121.073 120.200 -0.093 0.000 2.290 160 E HA 0.180 4.530 4.350 0.000 0.000 0.277 160 E C -0.548 175.858 176.600 -0.325 0.000 1.035 160 E CA 0.157 56.458 56.400 -0.166 0.000 0.873 160 E CB 0.893 30.605 29.700 0.020 0.000 1.029 160 E HN 0.083 nan 8.360 nan 0.000 0.419 161 Q N 2.723 122.207 119.800 -0.527 0.000 2.269 161 Q HA 0.357 4.697 4.340 0.000 0.000 0.263 161 Q C -1.363 174.436 176.000 -0.335 0.000 0.983 161 Q CA -0.416 55.166 55.803 -0.370 0.000 0.777 161 Q CB 1.476 30.123 28.738 -0.152 0.000 1.273 161 Q HN 0.528 nan 8.270 nan 0.000 0.440 162 Y N -0.274 120.129 120.300 0.173 0.000 2.665 162 Y HA 0.772 5.322 4.550 0.000 0.000 0.336 162 Y C -0.216 175.811 175.900 0.212 0.000 1.085 162 Y CA -1.442 56.831 58.100 0.290 0.000 1.096 162 Y CB 1.626 40.360 38.460 0.457 0.000 1.301 162 Y HN 0.223 nan 8.280 nan 0.000 0.493 163 V N 1.498 121.770 119.914 0.596 0.000 2.604 163 V HA 0.378 4.498 4.120 0.000 0.000 0.305 163 V C -1.081 175.503 176.094 0.817 0.000 1.043 163 V CA -1.020 61.559 62.300 0.464 0.000 0.888 163 V CB 1.721 33.737 31.823 0.322 0.000 0.995 163 V HN 0.561 nan 8.190 nan 0.000 0.429 164 F N 2.558 122.671 119.950 0.272 0.000 2.426 164 F HA 0.692 5.219 4.527 0.000 0.000 0.348 164 F C 0.626 176.580 175.800 0.256 0.000 1.124 164 F CA -0.969 57.214 58.000 0.306 0.000 1.008 164 F CB 1.766 40.830 39.000 0.107 0.000 1.139 164 F HN 0.582 nan 8.300 nan 0.000 0.452 165 A N 3.099 126.179 122.820 0.435 0.000 2.354 165 A HA 0.245 4.565 4.320 0.000 0.000 0.281 165 A C -0.111 177.608 177.584 0.224 0.000 1.174 165 A CA -0.421 51.796 52.037 0.300 0.000 0.828 165 A CB 0.033 19.185 19.000 0.254 0.000 1.099 165 A HN 0.826 nan 8.150 nan 0.000 0.516 166 D N 1.210 121.717 120.400 0.178 0.000 3.163 166 D HA -0.168 4.472 4.640 0.000 0.000 0.207 166 D C 0.286 176.630 176.300 0.072 0.000 1.209 166 D CA 1.083 55.163 54.000 0.133 0.000 0.905 166 D CB -0.929 39.936 40.800 0.108 0.000 0.832 166 D HN 0.572 nan 8.370 nan 0.000 0.387 167 C N 1.678 121.017 119.300 0.065 0.000 2.647 167 C HA 0.771 5.231 4.460 0.000 0.000 0.296 167 C C 1.516 176.573 174.990 0.111 0.000 1.403 167 C CA 0.029 59.017 59.018 -0.051 0.000 1.781 167 C CB -0.649 26.911 27.740 -0.301 0.000 2.464 167 C HN 0.637 nan 8.230 nan 0.000 0.559 168 A N -0.421 122.503 122.820 0.173 0.000 1.827 168 A HA 0.434 4.754 4.320 0.000 0.000 0.196 168 A C 1.097 178.750 177.584 0.115 0.000 1.833 168 A CA 0.414 52.566 52.037 0.193 0.000 1.363 168 A CB -0.097 19.067 19.000 0.275 0.000 1.439 168 A HN 0.227 nan 8.150 nan 0.000 0.391 169 I N 0.152 120.778 120.570 0.092 0.000 3.649 169 I HA 0.190 4.360 4.170 0.000 0.000 0.234 169 I C 0.698 176.847 176.117 0.053 0.000 1.053 169 I CA 0.171 61.509 61.300 0.064 0.000 1.538 169 I CB -0.380 37.651 38.000 0.052 0.000 1.445 169 I HN 0.227 nan 8.210 nan 0.000 0.464 170 N N 1.938 120.669 118.700 0.052 0.000 2.434 170 N HA -0.003 4.737 4.740 0.000 0.000 0.268 170 N C 0.798 176.335 175.510 0.044 0.000 1.256 170 N CA 0.349 53.426 53.050 0.045 0.000 0.914 170 N CB 0.825 39.339 38.487 0.045 0.000 1.088 170 N HN 0.087 nan 8.380 nan 0.000 0.478 171 I N 3.062 123.655 120.570 0.038 0.000 2.162 171 I HA -0.068 4.102 4.170 0.000 0.000 0.238 171 I C 1.195 177.335 176.117 0.037 0.000 1.076 171 I CA 1.137 62.459 61.300 0.036 0.000 1.353 171 I CB -0.314 37.705 38.000 0.031 0.000 1.063 171 I HN 0.626 nan 8.210 nan 0.000 0.408 172 A N 1.898 124.739 122.820 0.035 0.000 2.978 172 A HA 0.509 4.829 4.320 0.000 0.000 0.341 172 A C -2.393 175.212 177.584 0.035 0.000 1.105 172 A CA -1.189 50.870 52.037 0.037 0.000 0.819 172 A CB -0.655 18.364 19.000 0.032 0.000 1.080 172 A HN 0.053 nan 8.150 nan 0.000 0.476 173 P HA 0.283 nan 4.420 nan 0.000 0.272 173 P C -0.933 176.384 177.300 0.028 0.000 1.223 173 P CA 0.223 63.344 63.100 0.034 0.000 0.784 173 P CB 1.160 32.885 31.700 0.042 0.000 0.923 174 D N -0.451 119.962 120.400 0.021 0.000 2.494 174 D HA 0.190 4.830 4.640 0.000 0.000 0.259 174 D C 1.130 177.435 176.300 0.008 0.000 1.109 174 D CA -0.828 53.181 54.000 0.014 0.000 1.040 174 D CB -0.069 40.738 40.800 0.012 0.000 1.175 174 D HN 0.104 nan 8.370 nan 0.000 0.584 175 S N -0.622 115.079 115.700 0.002 0.000 2.378 175 S HA -0.246 4.224 4.470 0.000 0.000 0.229 175 S C 1.743 176.340 174.600 -0.004 0.000 1.052 175 S CA 1.481 59.678 58.200 -0.006 0.000 1.084 175 S CB -0.392 62.803 63.200 -0.009 0.000 0.950 175 S HN 0.499 nan 8.310 nan 0.000 0.440 176 Q N 1.037 120.837 119.800 -0.001 0.000 2.061 176 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 176 Q C 1.870 177.872 176.000 0.004 0.000 0.984 176 Q CA 1.417 57.220 55.803 0.000 0.000 0.846 176 Q CB -0.788 27.951 28.738 0.002 0.000 0.902 176 Q HN 0.549 nan 8.270 nan 0.000 0.421 177 D N 0.325 120.731 120.400 0.010 0.000 2.084 177 D HA -0.127 4.513 4.640 0.000 0.000 0.194 177 D C 2.060 178.372 176.300 0.019 0.000 0.990 177 D CA 0.590 54.600 54.000 0.016 0.000 0.826 177 D CB -0.151 40.662 40.800 0.022 0.000 0.971 177 D HN 0.105 nan 8.370 nan 0.000 0.453 178 L N 1.092 122.325 121.223 0.017 0.000 2.043 178 L HA -0.159 4.181 4.340 0.000 0.000 0.212 178 L C 2.564 179.438 176.870 0.006 0.000 1.075 178 L CA 1.338 56.188 54.840 0.017 0.000 0.752 178 L CB -1.576 40.486 42.059 0.005 0.000 0.891 178 L HN -0.039 nan 8.230 nan 0.000 0.432 179 A N -0.325 122.493 122.820 -0.004 0.000 1.892 179 A HA -0.285 4.035 4.320 0.000 0.000 0.218 179 A C 2.353 179.936 177.584 -0.002 0.000 1.188 179 A CA 2.047 54.077 52.037 -0.011 0.000 0.631 179 A CB -0.602 18.390 19.000 -0.013 0.000 0.822 179 A HN 0.506 nan 8.150 nan 0.000 0.447 180 E N -0.256 119.947 120.200 0.006 0.000 2.017 180 E HA -0.181 4.169 4.350 0.000 0.000 0.193 180 E C 1.922 178.536 176.600 0.024 0.000 0.997 180 E CA 1.422 57.830 56.400 0.013 0.000 0.804 180 E CB -0.288 29.421 29.700 0.015 0.000 0.757 180 E HN 0.626 nan 8.360 nan 0.000 0.448 181 I N 1.102 121.692 120.570 0.033 0.000 2.185 181 I HA -0.370 3.800 4.170 0.000 0.000 0.246 181 I C 2.590 178.739 176.117 0.053 0.000 1.088 181 I CA 1.264 62.595 61.300 0.052 0.000 1.347 181 I CB -0.549 37.491 38.000 0.066 0.000 1.041 181 I HN 0.257 nan 8.210 nan 0.000 0.415 182 A N 1.255 124.093 122.820 0.031 0.000 1.851 182 A HA -0.202 4.118 4.320 0.000 0.000 0.216 182 A C 2.279 179.874 177.584 0.019 0.000 1.195 182 A CA 1.791 53.838 52.037 0.017 0.000 0.622 182 A CB -0.930 18.060 19.000 -0.018 0.000 0.831 182 A HN 0.383 nan 8.150 nan 0.000 0.444 183 I N -0.885 119.692 120.570 0.011 0.000 2.208 183 I HA -0.249 3.921 4.170 0.000 0.000 0.245 183 I C 2.570 178.704 176.117 0.028 0.000 1.097 183 I CA 1.820 63.128 61.300 0.012 0.000 1.363 183 I CB -0.334 37.669 38.000 0.006 0.000 1.051 183 I HN 0.314 nan 8.210 nan 0.000 0.413 184 E N 0.676 120.897 120.200 0.035 0.000 2.106 184 E HA -0.136 4.214 4.350 0.000 0.000 0.192 184 E C 2.297 178.936 176.600 0.065 0.000 0.984 184 E CA 1.165 57.591 56.400 0.045 0.000 0.806 184 E CB -0.040 29.686 29.700 0.043 0.000 0.750 184 E HN 0.246 nan 8.360 nan 0.000 0.458 185 S N -0.151 115.596 115.700 0.078 0.000 2.382 185 S HA -0.137 4.333 4.470 0.000 0.000 0.228 185 S C 1.961 176.625 174.600 0.107 0.000 1.027 185 S CA 0.874 59.140 58.200 0.110 0.000 0.991 185 S CB -0.314 62.963 63.200 0.129 0.000 0.823 185 S HN 0.461 nan 8.310 nan 0.000 0.469 186 A N 2.364 125.229 122.820 0.076 0.000 1.908 186 A HA -0.179 4.141 4.320 0.000 0.000 0.218 186 A C 2.012 179.640 177.584 0.074 0.000 1.181 186 A CA 1.643 53.719 52.037 0.066 0.000 0.627 186 A CB -0.786 18.234 19.000 0.034 0.000 0.818 186 A HN 0.578 nan 8.150 nan 0.000 0.445 187 N N -0.728 118.010 118.700 0.065 0.000 2.106 187 N HA -0.134 4.606 4.740 0.000 0.000 0.188 187 N C 1.691 177.251 175.510 0.083 0.000 1.029 187 N CA 1.980 55.066 53.050 0.060 0.000 0.848 187 N CB -0.205 38.308 38.487 0.043 0.000 1.007 187 N HN 0.415 nan 8.380 nan 0.000 0.423 188 T N 1.159 115.777 114.554 0.106 0.000 2.684 188 T HA -0.101 4.249 4.350 0.000 0.000 0.267 188 T C 1.964 176.800 174.700 0.227 0.000 1.036 188 T CA 1.486 63.676 62.100 0.151 0.000 1.148 188 T CB -0.539 68.431 68.868 0.170 0.000 0.863 188 T HN 0.436 nan 8.240 nan 0.000 0.436 189 A N 1.771 124.717 122.820 0.210 0.000 2.032 189 A HA -0.198 4.122 4.320 0.000 0.000 0.221 189 A C 2.280 179.996 177.584 0.219 0.000 1.165 189 A CA 1.435 53.612 52.037 0.234 0.000 0.645 189 A CB -0.399 18.705 19.000 0.173 0.000 0.807 189 A HN 0.317 nan 8.150 nan 0.000 0.453 190 K N -1.029 119.458 120.400 0.146 0.000 2.026 190 K HA -0.129 4.191 4.320 0.000 0.000 0.208 190 K C 2.054 178.705 176.600 0.084 0.000 1.048 190 K CA 1.466 57.813 56.287 0.099 0.000 0.929 190 K CB -0.486 32.049 32.500 0.058 0.000 0.713 190 K HN 0.653 nan 8.250 nan 0.000 0.439 191 M N 0.026 119.656 119.600 0.049 0.000 2.146 191 M HA -0.196 4.284 4.480 0.000 0.000 0.256 191 M C 0.776 176.969 176.300 -0.179 0.000 1.075 191 M CA 1.782 57.020 55.300 -0.103 0.000 1.082 191 M CB -0.070 32.401 32.600 -0.215 0.000 1.355 191 M HN -0.021 nan 8.290 nan 0.000 0.402 192 F N 0.845 120.814 119.950 0.031 0.000 2.663 192 F HA 0.112 4.639 4.527 0.000 0.000 0.299 192 F C 0.175 175.986 175.800 0.019 0.000 1.143 192 F CA -0.302 57.710 58.000 0.021 0.000 1.387 192 F CB -0.273 38.733 39.000 0.009 0.000 1.019 192 F HN 0.147 nan 8.300 nan 0.000 0.523 193 D N 1.221 121.708 120.400 0.144 0.000 2.699 193 D HA -0.210 4.430 4.640 0.000 0.000 0.239 193 D C -0.122 176.246 176.300 0.113 0.000 1.136 193 D CA 0.695 54.756 54.000 0.101 0.000 0.668 193 D CB -1.205 39.640 40.800 0.076 0.000 1.060 193 D HN 0.282 nan 8.370 nan 0.000 0.429 194 I N 0.068 120.719 120.570 0.134 0.000 2.493 194 I HA 0.217 4.387 4.170 0.000 0.000 0.298 194 I C 0.664 176.841 176.117 0.100 0.000 0.998 194 I CA -0.919 60.455 61.300 0.122 0.000 1.137 194 I CB 1.947 40.036 38.000 0.149 0.000 1.310 194 I HN -0.261 nan 8.210 nan 0.000 0.445 195 E N 7.515 127.766 120.200 0.086 0.000 2.046 195 E HA 0.326 4.676 4.350 0.000 0.000 0.279 195 E C -2.421 174.216 176.600 0.062 0.000 0.989 195 E CA -2.183 54.256 56.400 0.064 0.000 0.798 195 E CB 0.702 30.433 29.700 0.050 0.000 1.086 195 E HN 0.120 nan 8.360 nan 0.000 0.399 196 P HA -0.025 nan 4.420 nan 0.000 0.261 196 P C -0.946 176.357 177.300 0.004 0.000 1.173 196 P CA 0.547 63.669 63.100 0.037 0.000 0.760 196 P CB 0.433 32.152 31.700 0.031 0.000 0.783 197 R N 2.255 122.742 120.500 -0.022 0.000 3.107 197 R HA 0.235 4.575 4.340 0.000 0.000 0.251 197 R C -1.154 175.055 176.300 -0.152 0.000 1.818 197 R CA -0.537 55.518 56.100 -0.075 0.000 1.228 197 R CB 0.909 31.173 30.300 -0.061 0.000 1.459 197 R HN 0.215 nan 8.270 nan 0.000 0.520 198 V N 1.474 121.296 119.914 -0.153 0.000 2.775 198 V HA 0.523 4.643 4.120 0.000 0.000 0.299 198 V C 0.458 176.361 176.094 -0.318 0.000 1.062 198 V CA -0.237 61.941 62.300 -0.204 0.000 1.063 198 V CB 1.538 33.278 31.823 -0.138 0.000 0.994 198 V HN 0.715 nan 8.190 nan 0.000 0.483 199 A N 6.165 128.755 122.820 -0.383 0.000 2.522 199 A HA 0.647 4.967 4.320 0.000 0.000 0.285 199 A C -0.433 176.948 177.584 -0.338 0.000 1.198 199 A CA -0.675 51.086 52.037 -0.461 0.000 0.742 199 A CB 0.736 19.440 19.000 -0.493 0.000 1.176 199 A HN 0.663 nan 8.150 nan 0.000 0.444 200 M N 4.096 123.501 119.600 -0.325 0.000 2.350 200 M HA 0.194 4.674 4.480 0.000 0.000 0.338 200 M C -0.181 176.010 176.300 -0.182 0.000 1.559 200 M CA 0.515 55.689 55.300 -0.210 0.000 1.217 200 M CB -0.888 31.603 32.600 -0.181 0.000 1.808 200 M HN 0.520 nan 8.290 nan 0.000 0.458 201 L N 1.596 122.712 121.223 -0.178 0.000 2.464 201 L HA 0.466 4.806 4.340 0.000 0.000 0.264 201 L C 0.877 177.671 176.870 -0.126 0.000 1.199 201 L CA 0.037 54.785 54.840 -0.153 0.000 0.818 201 L CB 0.980 42.851 42.059 -0.313 0.000 1.102 201 L HN 0.831 nan 8.230 nan 0.000 0.473 202 S N -0.382 115.259 115.700 -0.099 0.000 2.714 202 S HA 0.397 4.867 4.470 0.000 0.000 0.280 202 S C -0.585 173.962 174.600 -0.088 0.000 1.200 202 S CA -0.569 57.531 58.200 -0.167 0.000 0.900 202 S CB 0.719 63.718 63.200 -0.335 0.000 1.235 202 S HN 0.434 nan 8.310 nan 0.000 0.512 203 F N 2.026 121.987 119.950 0.020 0.000 2.668 203 F HA 0.709 5.236 4.527 0.000 0.000 0.297 203 F C 0.204 176.016 175.800 0.020 0.000 1.124 203 F CA -0.130 57.882 58.000 0.019 0.000 1.353 203 F CB -0.298 38.711 39.000 0.014 0.000 0.992 203 F HN 0.470 nan 8.300 nan 0.000 0.524 204 S N -1.322 114.347 115.700 -0.052 0.000 2.547 204 S HA 0.669 5.139 4.470 0.000 0.000 0.270 204 S C -0.794 173.792 174.600 -0.023 0.000 1.150 204 S CA -0.619 57.586 58.200 0.007 0.000 0.850 204 S CB 1.575 64.770 63.200 -0.007 0.000 1.118 204 S HN 0.079 nan 8.310 nan 0.000 0.461 205 T N 2.108 116.659 114.554 -0.006 0.000 2.859 205 T HA 0.477 4.827 4.350 0.000 0.000 0.281 205 T C -0.326 174.384 174.700 0.016 0.000 1.005 205 T CA -0.999 61.101 62.100 0.000 0.000 1.025 205 T CB 0.921 69.712 68.868 -0.130 0.000 0.977 205 T HN 0.749 nan 8.240 nan 0.000 0.458 206 K N 1.944 122.397 120.400 0.088 0.000 4.007 206 K HA -0.257 4.063 4.320 0.000 0.000 0.273 206 K C 1.205 177.818 176.600 0.021 0.000 0.767 206 K CA 0.775 57.103 56.287 0.068 0.000 0.596 206 K CB -1.502 31.059 32.500 0.102 0.000 1.875 206 K HN 1.097 nan 8.250 nan 0.000 0.423 207 G N -1.573 107.230 108.800 0.006 0.000 2.699 207 G HA2 -0.307 3.653 3.960 0.000 0.000 0.198 207 G HA3 -0.307 3.653 3.960 0.000 0.000 0.198 207 G C 1.024 175.930 174.900 0.010 0.000 1.033 207 G CA 0.096 45.199 45.100 0.004 0.000 0.728 207 G HN 0.316 nan 8.290 nan 0.000 0.484 208 S N 0.795 116.503 115.700 0.012 0.000 2.320 208 S HA -0.117 4.353 4.470 0.000 0.000 0.320 208 S C 1.561 176.194 174.600 0.055 0.000 1.090 208 S CA 2.658 60.877 58.200 0.031 0.000 1.631 208 S CB -0.717 62.508 63.200 0.042 0.000 1.389 208 S HN 2.021 nan 8.310 nan 0.000 0.474 209 A N 0.835 123.708 122.820 0.089 0.000 2.312 209 A HA 0.652 4.972 4.320 0.000 0.000 0.326 209 A C -0.171 177.472 177.584 0.098 0.000 1.172 209 A CA -0.460 51.661 52.037 0.140 0.000 0.821 209 A CB 0.823 20.016 19.000 0.322 0.000 1.166 209 A HN 0.335 nan 8.150 nan 0.000 0.493 210 K N 1.700 122.155 120.400 0.092 0.000 2.559 210 K HA 0.501 4.821 4.320 0.000 0.000 0.249 210 K C -0.825 175.823 176.600 0.080 0.000 0.958 210 K CA -0.114 56.209 56.287 0.060 0.000 0.901 210 K CB 1.483 34.004 32.500 0.034 0.000 1.124 210 K HN 0.938 nan 8.250 nan 0.000 0.437 211 S N 0.517 116.274 115.700 0.095 0.000 2.840 211 S HA 0.334 4.804 4.470 0.000 0.000 0.307 211 S C 0.404 175.048 174.600 0.074 0.000 1.180 211 S CA -0.835 57.429 58.200 0.107 0.000 0.846 211 S CB 1.115 64.432 63.200 0.194 0.000 1.233 211 S HN 0.387 nan 8.310 nan 0.000 0.548 212 D N 0.843 121.287 120.400 0.073 0.000 2.144 212 D HA -0.065 4.575 4.640 0.000 0.000 0.200 212 D C 1.480 177.805 176.300 0.041 0.000 0.978 212 D CA 1.416 55.444 54.000 0.048 0.000 0.833 212 D CB -0.246 40.582 40.800 0.046 0.000 0.961 212 D HN 0.583 nan 8.370 nan 0.000 0.470 213 E N 0.139 120.390 120.200 0.085 0.000 2.085 213 E HA -0.159 4.191 4.350 0.000 0.000 0.194 213 E C 2.273 178.818 176.600 -0.092 0.000 0.994 213 E CA 1.890 58.328 56.400 0.062 0.000 0.801 213 E CB -0.430 29.427 29.700 0.260 0.000 0.743 213 E HN 0.427 nan 8.360 nan 0.000 0.453 214 T N -1.592 112.872 114.554 -0.151 0.000 2.857 214 T HA -0.074 4.276 4.350 0.000 0.000 0.266 214 T C 1.841 176.472 174.700 -0.115 0.000 1.048 214 T CA 1.071 63.029 62.100 -0.238 0.000 1.139 214 T CB -0.153 68.574 68.868 -0.235 0.000 0.874 214 T HN -0.077 nan 8.240 nan 0.000 0.455 215 E N 1.817 121.983 120.200 -0.057 0.000 2.038 215 E HA -0.092 4.258 4.350 0.000 0.000 0.195 215 E C 2.150 178.728 176.600 -0.037 0.000 1.000 215 E CA 1.388 57.767 56.400 -0.035 0.000 0.803 215 E CB -0.336 29.358 29.700 -0.012 0.000 0.750 215 E HN 0.675 nan 8.360 nan 0.000 0.448 216 K N -0.006 120.376 120.400 -0.030 0.000 2.032 216 K HA -0.225 4.096 4.320 0.000 0.000 0.218 216 K C 1.949 178.526 176.600 -0.039 0.000 1.054 216 K CA 2.202 58.475 56.287 -0.024 0.000 0.941 216 K CB -0.365 32.129 32.500 -0.011 0.000 0.720 216 K HN 0.074 nan 8.250 nan 0.000 0.449 217 V N 1.234 121.111 119.914 -0.061 0.000 2.295 217 V HA -0.252 3.868 4.120 0.000 0.000 0.246 217 V C 2.582 178.631 176.094 -0.075 0.000 1.049 217 V CA 1.958 64.213 62.300 -0.075 0.000 1.024 217 V CB -1.014 30.744 31.823 -0.109 0.000 0.648 217 V HN 0.578 nan 8.190 nan 0.000 0.447 218 A N 0.436 123.212 122.820 -0.074 0.000 1.873 218 A HA -0.303 4.017 4.320 0.000 0.000 0.218 218 A C 1.997 179.550 177.584 -0.050 0.000 1.193 218 A CA 2.293 54.293 52.037 -0.062 0.000 0.629 218 A CB -0.855 18.115 19.000 -0.050 0.000 0.826 218 A HN 0.541 nan 8.150 nan 0.000 0.447 219 D N 0.044 120.420 120.400 -0.039 0.000 2.149 219 D HA -0.091 4.549 4.640 0.000 0.000 0.198 219 D C 2.176 178.456 176.300 -0.033 0.000 0.990 219 D CA 1.514 55.496 54.000 -0.030 0.000 0.839 219 D CB -0.533 40.254 40.800 -0.021 0.000 0.948 219 D HN 0.461 nan 8.370 nan 0.000 0.460 220 A N 0.653 123.450 122.820 -0.038 0.000 1.883 220 A HA -0.173 4.147 4.320 0.000 0.000 0.217 220 A C 2.512 180.066 177.584 -0.050 0.000 1.186 220 A CA 1.609 53.623 52.037 -0.039 0.000 0.624 220 A CB -0.788 18.188 19.000 -0.040 0.000 0.822 220 A HN 0.179 nan 8.150 nan 0.000 0.444 221 V N 0.348 120.222 119.914 -0.068 0.000 2.490 221 V HA -0.242 3.878 4.120 0.000 0.000 0.250 221 V C 2.446 178.503 176.094 -0.063 0.000 1.061 221 V CA 2.054 64.305 62.300 -0.082 0.000 1.064 221 V CB -0.711 31.048 31.823 -0.107 0.000 0.670 221 V HN 0.422 nan 8.190 nan 0.000 0.461 222 K N 0.372 120.743 120.400 -0.048 0.000 1.984 222 K HA -0.014 4.306 4.320 0.000 0.000 0.209 222 K C 2.114 178.695 176.600 -0.032 0.000 1.046 222 K CA 1.556 57.820 56.287 -0.037 0.000 0.934 222 K CB -0.550 31.933 32.500 -0.029 0.000 0.717 222 K HN 0.425 nan 8.250 nan 0.000 0.438 223 I N 1.245 121.798 120.570 -0.028 0.000 2.194 223 I HA -0.295 3.875 4.170 0.000 0.000 0.246 223 I C 2.520 178.623 176.117 -0.024 0.000 1.093 223 I CA 1.378 62.665 61.300 -0.022 0.000 1.355 223 I CB -0.488 37.501 38.000 -0.019 0.000 1.046 223 I HN 0.079 nan 8.210 nan 0.000 0.413 224 A N 0.656 123.457 122.820 -0.032 0.000 1.897 224 A HA -0.163 4.157 4.320 0.000 0.000 0.215 224 A C 2.345 179.908 177.584 -0.035 0.000 1.181 224 A CA 1.311 53.328 52.037 -0.033 0.000 0.620 224 A CB -0.385 18.589 19.000 -0.043 0.000 0.821 224 A HN 0.276 nan 8.150 nan 0.000 0.443 225 K N -0.649 119.726 120.400 -0.042 0.000 2.211 225 K HA -0.114 4.206 4.320 0.000 0.000 0.203 225 K C 2.016 178.598 176.600 -0.029 0.000 1.050 225 K CA 1.074 57.337 56.287 -0.040 0.000 0.945 225 K CB 0.010 32.483 32.500 -0.046 0.000 0.732 225 K HN 0.420 nan 8.250 nan 0.000 0.451 226 E N 1.299 121.484 120.200 -0.025 0.000 2.016 226 E HA -0.120 4.230 4.350 0.000 0.000 0.190 226 E C 1.754 178.345 176.600 -0.016 0.000 0.985 226 E CA 1.304 57.692 56.400 -0.019 0.000 0.802 226 E CB 0.193 29.883 29.700 -0.017 0.000 0.762 226 E HN 0.134 nan 8.360 nan 0.000 0.448 227 K N -0.087 120.304 120.400 -0.015 0.000 2.002 227 K HA -0.038 4.282 4.320 0.000 0.000 0.209 227 K C 0.698 177.291 176.600 -0.012 0.000 1.048 227 K CA 1.182 57.462 56.287 -0.012 0.000 0.930 227 K CB 0.016 32.510 32.500 -0.010 0.000 0.714 227 K HN -0.021 nan 8.250 nan 0.000 0.438 228 A N 1.346 124.157 122.820 -0.015 0.000 2.786 228 A HA 0.296 4.616 4.320 0.000 0.000 0.346 228 A C -2.271 175.301 177.584 -0.019 0.000 1.265 228 A CA -1.370 50.658 52.037 -0.015 0.000 0.858 228 A CB 0.669 19.661 19.000 -0.013 0.000 1.118 228 A HN -0.017 nan 8.150 nan 0.000 0.482 229 P HA -0.194 nan 4.420 nan 0.000 0.215 229 P C 0.874 178.163 177.300 -0.019 0.000 1.153 229 P CA 1.560 64.649 63.100 -0.019 0.000 0.853 229 P CB 0.313 32.005 31.700 -0.014 0.000 0.788 230 E N -0.825 119.365 120.200 -0.015 0.000 2.358 230 E HA -0.024 4.326 4.350 0.000 0.000 0.195 230 E C 0.872 177.462 176.600 -0.017 0.000 1.010 230 E CA 0.158 56.550 56.400 -0.014 0.000 0.856 230 E CB -0.990 28.705 29.700 -0.008 0.000 0.795 230 E HN 0.169 nan 8.360 nan 0.000 0.504 231 L N 2.509 123.720 121.223 -0.020 0.000 2.477 231 L HA 0.089 4.429 4.340 0.000 0.000 0.272 231 L C -0.558 176.289 176.870 -0.039 0.000 1.157 231 L CA 0.572 55.397 54.840 -0.025 0.000 0.889 231 L CB 0.406 42.450 42.059 -0.026 0.000 1.158 231 L HN 0.028 nan 8.230 nan 0.000 0.473 232 T N 7.532 122.062 114.554 -0.040 0.000 2.961 232 T HA 0.332 4.682 4.350 0.000 0.000 0.270 232 T C -0.059 174.587 174.700 -0.089 0.000 0.926 232 T CA -0.147 61.920 62.100 -0.055 0.000 1.112 232 T CB -0.640 68.203 68.868 -0.043 0.000 0.926 232 T HN 0.450 nan 8.240 nan 0.000 0.612 233 L N 1.072 122.229 121.223 -0.111 0.000 2.562 233 L HA 0.706 5.046 4.340 0.000 0.000 0.266 233 L C -1.468 175.273 176.870 -0.214 0.000 0.949 233 L CA -0.626 54.112 54.840 -0.170 0.000 0.879 233 L CB 2.050 44.022 42.059 -0.144 0.000 1.278 233 L HN 0.138 nan 8.230 nan 0.000 0.404 234 D N 2.011 122.206 120.400 -0.341 0.000 2.269 234 D HA 0.800 5.440 4.640 0.000 0.000 0.244 234 D C -0.763 175.157 176.300 -0.633 0.000 0.992 234 D CA -0.080 53.681 54.000 -0.399 0.000 0.894 234 D CB 2.679 43.273 40.800 -0.343 0.000 1.248 234 D HN 0.964 nan 8.370 nan 0.000 0.468 235 G N 0.246 108.769 108.800 -0.461 0.000 2.574 235 G HA2 0.482 4.442 3.960 0.000 0.000 0.299 235 G HA3 0.482 4.442 3.960 0.000 0.000 0.299 235 G C -0.670 174.103 174.900 -0.212 0.000 1.298 235 G CA -0.508 44.344 45.100 -0.413 0.000 0.952 235 G HN 0.567 nan 8.290 nan 0.000 0.477 236 E N 0.026 120.134 120.200 -0.154 0.000 2.262 236 E HA -0.162 4.188 4.350 0.000 0.000 0.255 236 E C -1.373 175.349 176.600 0.204 0.000 1.132 236 E CA -0.084 56.300 56.400 -0.026 0.000 0.743 236 E CB -1.343 28.337 29.700 -0.034 0.000 1.254 236 E HN 0.411 nan 8.360 nan 0.000 0.409 237 F N 0.561 120.441 119.950 -0.117 0.000 2.470 237 F HA 0.407 4.934 4.527 0.000 0.000 0.329 237 F C 1.389 177.142 175.800 -0.078 0.000 1.072 237 F CA -1.170 56.772 58.000 -0.097 0.000 0.989 237 F CB 1.487 40.419 39.000 -0.114 0.000 1.193 237 F HN 0.128 nan 8.300 nan 0.000 0.481 238 Q N 0.750 120.610 119.800 0.100 0.000 2.222 238 Q HA 0.132 4.472 4.340 0.000 0.000 0.211 238 Q C 0.547 176.623 176.000 0.127 0.000 1.013 238 Q CA -0.661 55.196 55.803 0.089 0.000 0.993 238 Q CB 0.901 29.676 28.738 0.062 0.000 1.151 238 Q HN 0.669 nan 8.270 nan 0.000 0.544 239 F N 1.229 121.182 119.950 0.005 0.000 2.216 239 F HA -0.209 4.318 4.527 0.000 0.000 0.300 239 F C 1.358 177.223 175.800 0.107 0.000 1.085 239 F CA 1.588 59.603 58.000 0.025 0.000 1.326 239 F CB 0.058 39.015 39.000 -0.070 0.000 1.027 239 F HN 0.602 nan 8.300 nan 0.000 0.497 240 D N 0.495 120.944 120.400 0.082 0.000 2.108 240 D HA -0.261 4.379 4.640 0.000 0.000 0.190 240 D C 2.417 178.670 176.300 -0.079 0.000 0.995 240 D CA 1.725 55.739 54.000 0.024 0.000 0.834 240 D CB -0.951 39.855 40.800 0.010 0.000 0.967 240 D HN 0.336 nan 8.370 nan 0.000 0.446 241 A N 1.328 124.051 122.820 -0.162 0.000 1.958 241 A HA -0.180 4.140 4.320 0.000 0.000 0.221 241 A C 2.315 179.762 177.584 -0.229 0.000 1.178 241 A CA 2.831 54.648 52.037 -0.368 0.000 0.642 241 A CB -0.700 17.839 19.000 -0.768 0.000 0.816 241 A HN 0.316 nan 8.150 nan 0.000 0.453 242 A N -2.866 119.933 122.820 -0.035 0.000 2.021 242 A HA 0.276 4.596 4.320 0.000 0.000 0.216 242 A C 1.850 179.411 177.584 -0.039 0.000 1.163 242 A CA 1.322 53.388 52.037 0.049 0.000 0.676 242 A CB -0.341 18.664 19.000 0.009 0.000 0.818 242 A HN 0.566 nan 8.150 nan 0.000 0.453 243 F N -0.895 118.864 119.950 -0.319 0.000 2.453 243 F HA 0.288 4.815 4.527 0.000 0.000 0.284 243 F C 0.706 176.431 175.800 -0.125 0.000 1.065 243 F CA 0.495 58.323 58.000 -0.285 0.000 1.411 243 F CB 0.664 39.319 39.000 -0.574 0.000 1.131 243 F HN -0.020 nan 8.300 nan 0.000 0.582 244 V N 2.285 122.107 119.914 -0.153 0.000 2.334 244 V HA 0.372 4.492 4.120 0.000 0.000 0.281 244 V C -1.864 174.152 176.094 -0.130 0.000 1.016 244 V CA -2.061 60.138 62.300 -0.168 0.000 0.832 244 V CB 1.521 33.314 31.823 -0.050 0.000 0.999 244 V HN -0.042 nan 8.190 nan 0.000 0.439 245 P HA -0.164 nan 4.420 nan 0.000 0.218 245 P C 1.881 179.131 177.300 -0.083 0.000 1.154 245 P CA 2.257 65.298 63.100 -0.099 0.000 0.872 245 P CB 0.228 31.877 31.700 -0.086 0.000 0.790 246 S N -0.531 115.127 115.700 -0.069 0.000 2.369 246 S HA -0.171 4.299 4.470 0.000 0.000 0.225 246 S C 1.983 176.543 174.600 -0.065 0.000 1.043 246 S CA 1.912 60.079 58.200 -0.054 0.000 1.074 246 S CB -1.580 61.597 63.200 -0.038 0.000 0.962 246 S HN -0.011 nan 8.310 nan 0.000 0.433 247 V N 2.295 122.166 119.914 -0.073 0.000 2.490 247 V HA -0.188 3.932 4.120 0.000 0.000 0.250 247 V C 2.614 178.622 176.094 -0.143 0.000 1.061 247 V CA 1.436 63.681 62.300 -0.092 0.000 1.064 247 V CB -1.576 30.198 31.823 -0.083 0.000 0.670 247 V HN 0.548 nan 8.190 nan 0.000 0.461 248 A N 1.444 124.169 122.820 -0.158 0.000 1.851 248 A HA -0.283 4.037 4.320 0.000 0.000 0.216 248 A C 2.310 179.801 177.584 -0.155 0.000 1.195 248 A CA 2.071 53.986 52.037 -0.204 0.000 0.622 248 A CB -0.626 18.285 19.000 -0.147 0.000 0.831 248 A HN 0.757 nan 8.150 nan 0.000 0.444 249 E N -0.856 119.284 120.200 -0.099 0.000 2.153 249 E HA -0.234 4.116 4.350 0.000 0.000 0.194 249 E C 1.830 178.387 176.600 -0.073 0.000 0.988 249 E CA 1.237 57.593 56.400 -0.072 0.000 0.811 249 E CB -0.227 29.442 29.700 -0.051 0.000 0.746 249 E HN 0.387 nan 8.360 nan 0.000 0.466 250 K N 1.304 121.657 120.400 -0.078 0.000 1.973 250 K HA -0.041 4.279 4.320 0.000 0.000 0.210 250 K C 2.105 178.656 176.600 -0.080 0.000 1.045 250 K CA 1.358 57.605 56.287 -0.067 0.000 0.937 250 K CB -0.187 32.278 32.500 -0.059 0.000 0.721 250 K HN 0.100 nan 8.250 nan 0.000 0.438 251 K N -0.360 119.972 120.400 -0.114 0.000 2.365 251 K HA 0.013 4.333 4.320 0.000 0.000 0.199 251 K C 0.190 176.700 176.600 -0.150 0.000 1.045 251 K CA 0.643 56.853 56.287 -0.129 0.000 0.962 251 K CB 0.350 32.755 32.500 -0.158 0.000 0.759 251 K HN 0.128 nan 8.250 nan 0.000 0.469 252 A N 1.784 124.502 122.820 -0.171 0.000 2.881 252 A HA 0.197 4.517 4.320 0.000 0.000 0.265 252 A C -2.793 174.741 177.584 -0.083 0.000 1.297 252 A CA -1.077 50.880 52.037 -0.132 0.000 0.989 252 A CB 0.205 19.093 19.000 -0.187 0.000 1.421 252 A HN -0.093 nan 8.150 nan 0.000 0.688 253 P HA 0.450 nan 4.420 nan 0.000 0.289 253 P C -0.496 176.804 177.300 -0.001 0.000 1.299 253 P CA 0.449 63.532 63.100 -0.028 0.000 0.766 253 P CB 0.338 32.021 31.700 -0.029 0.000 1.226 254 D N -2.470 117.932 120.400 0.004 0.000 2.705 254 D HA -0.112 4.528 4.640 0.000 0.000 0.240 254 D C -0.551 175.768 176.300 0.031 0.000 1.137 254 D CA 1.294 55.301 54.000 0.011 0.000 0.677 254 D CB -1.784 39.019 40.800 0.006 0.000 1.049 254 D HN 0.388 nan 8.370 nan 0.000 0.427 255 S N -1.253 114.475 115.700 0.046 0.000 2.546 255 S HA 0.338 4.808 4.470 0.000 0.000 0.272 255 S C 0.886 175.521 174.600 0.059 0.000 1.140 255 S CA -0.718 57.532 58.200 0.084 0.000 0.920 255 S CB 1.597 64.926 63.200 0.215 0.000 1.083 255 S HN 0.111 nan 8.310 nan 0.000 0.476 256 E N 2.221 122.433 120.200 0.021 0.000 2.130 256 E HA -0.105 4.245 4.350 0.000 0.000 0.196 256 E C 0.258 176.863 176.600 0.007 0.000 0.998 256 E CA 1.053 57.450 56.400 -0.005 0.000 0.806 256 E CB -0.004 29.673 29.700 -0.038 0.000 0.738 256 E HN 0.505 nan 8.360 nan 0.000 0.459 257 I N 2.195 122.787 120.570 0.036 0.000 2.329 257 I HA 0.003 4.173 4.170 0.000 0.000 0.295 257 I C 0.194 176.393 176.117 0.137 0.000 1.109 257 I CA 0.440 61.788 61.300 0.079 0.000 1.297 257 I CB 0.398 38.457 38.000 0.098 0.000 1.433 257 I HN -0.074 nan 8.210 nan 0.000 0.509 258 K N 4.787 125.212 120.400 0.041 0.000 2.997 258 K HA 0.297 4.617 4.320 0.000 0.000 0.249 258 K C 1.029 177.610 176.600 -0.031 0.000 1.284 258 K CA -0.145 56.144 56.287 0.003 0.000 1.245 258 K CB 0.242 32.735 32.500 -0.012 0.000 1.670 258 K HN 0.865 nan 8.250 nan 0.000 0.385 259 G N 2.841 111.624 108.800 -0.029 0.000 2.225 259 G HA2 -0.250 3.710 3.960 0.000 0.000 0.267 259 G HA3 -0.250 3.710 3.960 0.000 0.000 0.267 259 G C -0.035 174.800 174.900 -0.108 0.000 1.024 259 G CA 0.752 45.801 45.100 -0.084 0.000 0.784 259 G HN 0.706 nan 8.290 nan 0.000 0.507 260 D N -1.160 119.198 120.400 -0.071 0.000 2.720 260 D HA 0.547 5.188 4.640 0.000 0.000 0.285 260 D C 0.879 177.137 176.300 -0.070 0.000 1.359 260 D CA 0.280 54.240 54.000 -0.065 0.000 0.818 260 D CB -0.076 40.703 40.800 -0.035 0.000 1.108 260 D HN 0.772 nan 8.370 nan 0.000 0.474 261 A N 1.150 123.868 122.820 -0.170 0.000 2.386 261 A HA 0.409 4.729 4.320 0.000 0.000 0.248 261 A C 0.814 178.224 177.584 -0.291 0.000 1.082 261 A CA -0.303 51.513 52.037 -0.367 0.000 0.789 261 A CB 0.047 18.597 19.000 -0.751 0.000 1.025 261 A HN 0.530 nan 8.150 nan 0.000 0.490 262 N N -0.505 118.096 118.700 -0.165 0.000 2.217 262 N HA 0.322 5.062 4.740 0.000 0.000 0.239 262 N C -1.269 174.435 175.510 0.325 0.000 1.330 262 N CA -0.306 52.929 53.050 0.308 0.000 0.838 262 N CB 1.072 39.781 38.487 0.370 0.000 1.287 262 N HN 0.226 nan 8.380 nan 0.000 0.498 263 V N 1.804 121.711 119.914 -0.012 0.000 2.637 263 V HA 0.339 4.459 4.120 0.000 0.000 0.274 263 V C -1.575 174.492 176.094 -0.045 0.000 1.004 263 V CA -0.573 61.822 62.300 0.158 0.000 0.894 263 V CB 0.434 32.304 31.823 0.078 0.000 1.046 263 V HN 0.129 nan 8.190 nan 0.000 0.467 264 F N 3.508 123.502 119.950 0.074 0.000 2.385 264 F HA 0.556 5.083 4.527 0.000 0.000 0.360 264 F C 0.307 176.070 175.800 -0.062 0.000 1.122 264 F CA -1.071 56.855 58.000 -0.124 0.000 1.090 264 F CB 1.581 40.365 39.000 -0.360 0.000 1.150 264 F HN 0.154 nan 8.300 nan 0.000 0.472 265 V N 5.289 125.223 119.914 0.034 0.000 2.368 265 V HA 0.208 4.328 4.120 0.000 0.000 0.266 265 V C 0.020 176.141 176.094 0.045 0.000 1.045 265 V CA -0.653 61.707 62.300 0.100 0.000 0.899 265 V CB -0.112 31.730 31.823 0.031 0.000 1.006 265 V HN 0.403 nan 8.190 nan 0.000 0.470 266 F N 7.459 127.401 119.950 -0.013 0.000 2.410 266 F HA 0.326 4.853 4.527 0.000 0.000 0.334 266 F C -0.548 175.247 175.800 -0.008 0.000 1.134 266 F CA -1.869 56.117 58.000 -0.024 0.000 1.227 266 F CB 0.524 39.496 39.000 -0.047 0.000 1.194 266 F HN 0.342 nan 8.300 nan 0.000 0.571 267 P HA -0.024 nan 4.420 nan 0.000 0.225 267 P C -0.288 177.073 177.300 0.101 0.000 1.156 267 P CA 0.838 63.988 63.100 0.083 0.000 0.787 267 P CB 0.488 32.214 31.700 0.043 0.000 0.802 268 S N -2.097 113.685 115.700 0.137 0.000 2.587 268 S HA 0.237 4.707 4.470 0.000 0.000 0.269 268 S C 0.339 174.986 174.600 0.078 0.000 1.154 268 S CA -0.782 57.475 58.200 0.096 0.000 0.824 268 S CB 0.784 64.033 63.200 0.082 0.000 1.118 268 S HN -0.111 nan 8.310 nan 0.000 0.462 269 L N 1.551 122.802 121.223 0.048 0.000 2.131 269 L HA 0.105 4.445 4.340 0.000 0.000 0.210 269 L C 2.324 179.190 176.870 -0.007 0.000 1.092 269 L CA 1.987 56.838 54.840 0.019 0.000 0.759 269 L CB -0.821 41.254 42.059 0.028 0.000 0.903 269 L HN 0.895 nan 8.230 nan 0.000 0.435 270 E N -0.628 119.578 120.200 0.010 0.000 2.072 270 E HA -0.194 4.156 4.350 0.000 0.000 0.191 270 E C 2.147 178.735 176.600 -0.019 0.000 0.985 270 E CA 1.093 57.489 56.400 -0.006 0.000 0.801 270 E CB -0.249 29.457 29.700 0.011 0.000 0.750 270 E HN 0.662 nan 8.360 nan 0.000 0.452 271 A N 1.114 123.953 122.820 0.032 0.000 1.897 271 A HA -0.006 4.314 4.320 0.000 0.000 0.215 271 A C 2.416 179.956 177.584 -0.074 0.000 1.181 271 A CA 1.417 53.508 52.037 0.090 0.000 0.620 271 A CB -0.936 18.212 19.000 0.245 0.000 0.821 271 A HN 0.336 nan 8.150 nan 0.000 0.443 272 G N 0.119 108.788 108.800 -0.218 0.000 2.418 272 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 272 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 272 G C 1.591 176.146 174.900 -0.575 0.000 1.158 272 G CA 1.154 45.782 45.100 -0.786 0.000 0.771 272 G HN 0.581 nan 8.290 nan 0.000 0.545 273 N N 0.733 119.271 118.700 -0.270 0.000 2.135 273 N HA -0.033 4.707 4.740 0.000 0.000 0.186 273 N C 2.365 177.659 175.510 -0.360 0.000 1.027 273 N CA 0.866 53.800 53.050 -0.194 0.000 0.849 273 N CB -0.151 38.289 38.487 -0.078 0.000 1.002 273 N HN 0.349 nan 8.380 nan 0.000 0.425 274 I N 0.927 121.336 120.570 -0.268 0.000 2.286 274 I HA -0.150 4.020 4.170 0.000 0.000 0.248 274 I C 2.532 178.467 176.117 -0.304 0.000 1.115 274 I CA 1.043 62.187 61.300 -0.260 0.000 1.392 274 I CB -0.735 37.174 38.000 -0.152 0.000 1.065 274 I HN 0.203 nan 8.210 nan 0.000 0.418 275 G N 1.465 110.078 108.800 -0.311 0.000 2.480 275 G HA2 -0.353 3.607 3.960 0.000 0.000 0.216 275 G HA3 -0.353 3.607 3.960 0.000 0.000 0.216 275 G C 1.593 176.381 174.900 -0.186 0.000 1.200 275 G CA 1.279 46.224 45.100 -0.259 0.000 0.782 275 G HN 0.533 nan 8.290 nan 0.000 0.554 276 Y N 1.297 121.431 120.300 -0.276 0.000 2.274 276 Y HA 0.059 4.609 4.550 0.000 0.000 0.290 276 Y C 2.511 178.260 175.900 -0.251 0.000 1.145 276 Y CA 1.733 59.696 58.100 -0.228 0.000 1.203 276 Y CB -0.340 37.786 38.460 -0.558 0.000 0.984 276 Y HN 0.166 nan 8.280 nan 0.000 0.533 277 K N 0.641 120.460 120.400 -0.969 0.000 2.062 277 K HA -0.036 4.284 4.320 0.000 0.000 0.205 277 K C 2.114 178.519 176.600 -0.324 0.000 1.051 277 K CA 1.698 57.542 56.287 -0.739 0.000 0.941 277 K CB -0.220 31.821 32.500 -0.765 0.000 0.719 277 K HN 0.390 nan 8.250 nan 0.000 0.440 278 I N 1.203 121.615 120.570 -0.265 0.000 2.226 278 I HA -0.285 3.885 4.170 0.000 0.000 0.245 278 I C 2.542 178.585 176.117 -0.123 0.000 1.100 278 I CA 1.032 62.232 61.300 -0.166 0.000 1.374 278 I CB -0.440 37.464 38.000 -0.160 0.000 1.057 278 I HN 0.149 nan 8.210 nan 0.000 0.413 279 A N 0.279 123.013 122.820 -0.144 0.000 1.892 279 A HA -0.328 3.992 4.320 0.000 0.000 0.218 279 A C 2.299 179.880 177.584 -0.005 0.000 1.188 279 A CA 2.276 54.227 52.037 -0.143 0.000 0.631 279 A CB -0.835 18.001 19.000 -0.274 0.000 0.822 279 A HN 0.556 nan 8.150 nan 0.000 0.447 280 Q N -1.219 118.572 119.800 -0.014 0.000 1.941 280 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 280 Q C 2.267 178.300 176.000 0.054 0.000 0.982 280 Q CA 1.728 57.574 55.803 0.070 0.000 0.839 280 Q CB -0.138 28.642 28.738 0.070 0.000 0.904 280 Q HN 0.432 nan 8.270 nan 0.000 0.427 281 R N 0.046 120.543 120.500 -0.004 0.000 2.115 281 R HA 0.029 4.369 4.340 0.000 0.000 0.230 281 R C 2.085 178.389 176.300 0.007 0.000 1.111 281 R CA 1.101 57.199 56.100 -0.003 0.000 0.976 281 R CB -0.256 30.024 30.300 -0.034 0.000 0.870 281 R HN 0.371 nan 8.270 nan 0.000 0.445 282 L N -2.212 119.013 121.223 0.004 0.000 2.189 282 L HA 0.184 4.524 4.340 0.000 0.000 0.199 282 L C 2.067 178.974 176.870 0.061 0.000 1.074 282 L CA 1.083 55.933 54.840 0.016 0.000 0.783 282 L CB -0.606 41.447 42.059 -0.009 0.000 0.955 282 L HN 0.297 nan 8.230 nan 0.000 0.460 283 G N -0.603 108.264 108.800 0.110 0.000 2.679 283 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 283 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 283 G C 0.487 175.529 174.900 0.236 0.000 1.137 283 G CA 0.032 45.281 45.100 0.247 0.000 0.787 283 G HN 0.528 nan 8.290 nan 0.000 0.534 284 N N -1.085 117.701 118.700 0.144 0.000 2.735 284 N HA -0.158 4.582 4.740 0.000 0.000 0.248 284 N C -0.618 174.915 175.510 0.039 0.000 1.083 284 N CA 0.805 53.894 53.050 0.065 0.000 0.703 284 N CB -1.724 36.767 38.487 0.006 0.000 1.005 284 N HN 0.336 nan 8.380 nan 0.000 0.550 285 F N 1.304 121.245 119.950 -0.015 0.000 2.385 285 F HA 0.240 4.767 4.527 0.000 0.000 0.336 285 F C 1.337 177.121 175.800 -0.027 0.000 1.100 285 F CA -0.507 57.475 58.000 -0.030 0.000 1.116 285 F CB 0.885 39.851 39.000 -0.056 0.000 1.166 285 F HN -0.103 nan 8.300 nan 0.000 0.511 286 E N 2.081 122.355 120.200 0.122 0.000 2.289 286 E HA 0.546 4.896 4.350 0.000 0.000 0.278 286 E C -0.851 175.806 176.600 0.096 0.000 1.032 286 E CA -0.532 55.917 56.400 0.082 0.000 0.854 286 E CB 1.128 30.842 29.700 0.023 0.000 1.046 286 E HN 0.563 nan 8.360 nan 0.000 0.409 287 A N 3.047 125.935 122.820 0.113 0.000 2.335 287 A HA 0.374 4.694 4.320 0.000 0.000 0.304 287 A C -0.659 176.991 177.584 0.110 0.000 1.118 287 A CA -0.681 51.425 52.037 0.116 0.000 0.757 287 A CB 1.161 20.293 19.000 0.219 0.000 1.188 287 A HN 0.427 nan 8.150 nan 0.000 0.460 288 V N 3.457 123.390 119.914 0.032 0.000 2.389 288 V HA 0.406 4.526 4.120 0.000 0.000 0.264 288 V C 1.474 177.427 176.094 -0.234 0.000 1.049 288 V CA 0.515 62.819 62.300 0.006 0.000 0.932 288 V CB 0.421 32.262 31.823 0.031 0.000 1.011 288 V HN 1.253 nan 8.190 nan 0.000 0.475 289 G N 8.119 116.772 108.800 -0.245 0.000 3.597 289 G HA2 -0.071 3.889 3.960 0.000 0.000 0.243 289 G HA3 -0.071 3.889 3.960 0.000 0.000 0.243 289 G C -2.049 172.230 174.900 -1.034 0.000 1.275 289 G CA -0.570 44.207 45.100 -0.539 0.000 0.878 289 G HN 0.639 nan 8.290 nan 0.000 0.611 290 P HA 0.057 nan 4.420 nan 0.000 0.260 290 P C -0.181 176.893 177.300 -0.378 0.000 1.207 290 P CA 0.599 63.215 63.100 -0.808 0.000 0.780 290 P CB 0.215 31.724 31.700 -0.319 0.000 0.789 291 I N 5.111 125.503 120.570 -0.297 0.000 2.307 291 I HA 0.184 4.354 4.170 0.000 0.000 0.287 291 I C 1.113 177.206 176.117 -0.040 0.000 1.054 291 I CA -0.871 60.367 61.300 -0.104 0.000 1.218 291 I CB 0.552 38.545 38.000 -0.012 0.000 1.398 291 I HN 0.147 nan 8.210 nan 0.000 0.475 292 L N 6.631 127.833 121.223 -0.035 0.000 2.473 292 L HA 0.165 4.505 4.340 0.000 0.000 0.265 292 L C 0.340 177.215 176.870 0.009 0.000 1.243 292 L CA 0.167 55.001 54.840 -0.009 0.000 0.822 292 L CB 0.253 42.299 42.059 -0.022 0.000 1.101 292 L HN 0.647 nan 8.230 nan 0.000 0.507 293 Q N -0.241 119.570 119.800 0.018 0.000 2.522 293 Q HA 0.496 4.836 4.340 0.000 0.000 0.285 293 Q C 0.047 176.058 176.000 0.018 0.000 0.982 293 Q CA -0.331 55.487 55.803 0.025 0.000 0.805 293 Q CB 1.895 30.661 28.738 0.048 0.000 1.457 293 Q HN 0.742 nan 8.270 nan 0.000 0.394 294 G N 0.368 109.177 108.800 0.015 0.000 2.176 294 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 294 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 294 G C -0.069 174.833 174.900 0.002 0.000 0.979 294 G CA 0.310 45.416 45.100 0.011 0.000 0.641 294 G HN 0.452 nan 8.290 nan 0.000 0.530 295 L N 0.137 121.357 121.223 -0.004 0.000 2.466 295 L HA 0.331 4.671 4.340 0.000 0.000 0.257 295 L C 1.770 178.636 176.870 -0.006 0.000 1.189 295 L CA -0.795 54.038 54.840 -0.011 0.000 0.813 295 L CB 0.205 42.250 42.059 -0.023 0.000 1.118 295 L HN -0.034 nan 8.230 nan 0.000 0.471 296 N N 0.503 119.202 118.700 -0.001 0.000 2.244 296 N HA -0.018 4.722 4.740 0.000 0.000 0.183 296 N C -0.242 175.273 175.510 0.008 0.000 1.016 296 N CA 1.314 54.372 53.050 0.013 0.000 0.866 296 N CB 0.060 38.570 38.487 0.038 0.000 0.980 296 N HN 0.421 nan 8.380 nan 0.000 0.430 297 M N -0.711 118.889 119.600 -0.001 0.000 2.371 297 M HA 0.336 4.816 4.480 0.000 0.000 0.287 297 M C -2.661 173.618 176.300 -0.034 0.000 1.149 297 M CA -1.740 53.552 55.300 -0.014 0.000 0.929 297 M CB 2.788 35.386 32.600 -0.003 0.000 1.683 297 M HN -0.297 nan 8.290 nan 0.000 0.470 298 P HA 0.068 nan 4.420 nan 0.000 0.261 298 P C -1.247 176.005 177.300 -0.080 0.000 1.165 298 P CA 0.003 63.066 63.100 -0.061 0.000 0.759 298 P CB 0.237 31.893 31.700 -0.072 0.000 0.772 299 V N 4.511 124.378 119.914 -0.079 0.000 2.655 299 V HA 0.365 4.485 4.120 0.000 0.000 0.301 299 V C -0.409 175.634 176.094 -0.085 0.000 1.082 299 V CA -0.567 61.675 62.300 -0.095 0.000 0.899 299 V CB 2.053 33.822 31.823 -0.090 0.000 1.014 299 V HN 0.510 nan 8.190 nan 0.000 0.429 300 N N 2.159 120.800 118.700 -0.100 0.000 2.321 300 N HA 0.527 5.267 4.740 0.000 0.000 0.290 300 N C -1.551 173.915 175.510 -0.074 0.000 1.212 300 N CA -0.573 52.427 53.050 -0.083 0.000 0.767 300 N CB 2.984 41.421 38.487 -0.082 0.000 1.494 300 N HN 0.848 nan 8.380 nan 0.000 0.479 301 D N 0.700 121.062 120.400 -0.062 0.000 2.492 301 D HA 0.427 5.067 4.640 0.000 0.000 0.248 301 D C -0.653 175.629 176.300 -0.030 0.000 1.101 301 D CA -0.439 53.540 54.000 -0.036 0.000 0.840 301 D CB 0.982 41.768 40.800 -0.023 0.000 1.209 301 D HN 0.271 nan 8.370 nan 0.000 0.524 302 L N 1.846 123.069 121.223 -0.000 0.000 2.454 302 L HA 0.468 4.808 4.340 0.000 0.000 0.256 302 L C 0.621 177.508 176.870 0.028 0.000 1.136 302 L CA -0.886 53.961 54.840 0.012 0.000 0.804 302 L CB 1.300 43.380 42.059 0.037 0.000 1.181 302 L HN 0.327 nan 8.230 nan 0.000 0.469 303 S N -0.227 115.494 115.700 0.035 0.000 2.541 303 S HA 0.454 4.924 4.470 0.000 0.000 0.283 303 S C -0.080 174.547 174.600 0.046 0.000 1.196 303 S CA -0.805 57.425 58.200 0.049 0.000 1.062 303 S CB 0.718 63.956 63.200 0.064 0.000 1.009 303 S HN 0.418 nan 8.310 nan 0.000 0.502 304 R N 1.862 122.387 120.500 0.042 0.000 2.758 304 R HA 0.357 4.697 4.340 0.000 0.000 0.263 304 R C 1.470 177.789 176.300 0.031 0.000 1.010 304 R CA 1.494 57.611 56.100 0.029 0.000 1.114 304 R CB -0.247 30.065 30.300 0.020 0.000 0.985 304 R HN 1.049 nan 8.270 nan 0.000 0.439 305 G N 0.812 109.627 108.800 0.024 0.000 2.246 305 G HA2 -0.308 3.652 3.960 0.000 0.000 0.273 305 G HA3 -0.308 3.652 3.960 0.000 0.000 0.273 305 G C 0.401 175.322 174.900 0.034 0.000 1.055 305 G CA 0.239 45.355 45.100 0.026 0.000 0.851 305 G HN 0.815 nan 8.290 nan 0.000 0.500 306 C N -1.475 117.846 119.300 0.035 0.000 2.590 306 C HA 0.832 5.292 4.460 0.000 0.000 0.354 306 C C 0.949 175.959 174.990 0.034 0.000 1.622 306 C CA -1.264 57.778 59.018 0.040 0.000 2.050 306 C CB 1.026 28.791 27.740 0.042 0.000 1.960 306 C HN 0.608 nan 8.230 nan 0.000 0.550 307 N N -0.531 118.190 118.700 0.035 0.000 2.472 307 N HA 0.413 5.153 4.740 0.000 0.000 0.289 307 N C 0.764 176.291 175.510 0.027 0.000 1.156 307 N CA 0.212 53.278 53.050 0.027 0.000 0.940 307 N CB 1.998 40.501 38.487 0.027 0.000 1.200 307 N HN 0.865 nan 8.380 nan 0.000 0.511 308 A N 1.469 124.299 122.820 0.018 0.000 2.066 308 A HA -0.073 4.247 4.320 0.000 0.000 0.218 308 A C 1.701 179.306 177.584 0.035 0.000 1.157 308 A CA 1.082 53.132 52.037 0.022 0.000 0.670 308 A CB -0.268 18.735 19.000 0.005 0.000 0.804 308 A HN 0.872 nan 8.150 nan 0.000 0.453 309 E N -0.431 119.776 120.200 0.011 0.000 2.318 309 E HA -0.114 4.236 4.350 0.000 0.000 0.193 309 E C 0.734 177.344 176.600 0.017 0.000 0.998 309 E CA 0.477 56.874 56.400 -0.006 0.000 0.859 309 E CB 0.044 29.706 29.700 -0.064 0.000 0.812 309 E HN 0.475 nan 8.360 nan 0.000 0.492 310 D N 0.122 120.536 120.400 0.023 0.000 2.144 310 D HA -0.126 4.514 4.640 0.000 0.000 0.200 310 D C 1.985 178.305 176.300 0.033 0.000 0.978 310 D CA 0.821 54.832 54.000 0.019 0.000 0.833 310 D CB 0.113 40.933 40.800 0.034 0.000 0.961 310 D HN 0.099 nan 8.370 nan 0.000 0.470 311 V N 0.609 120.565 119.914 0.071 0.000 2.343 311 V HA -0.263 3.857 4.120 0.000 0.000 0.247 311 V C 2.222 178.392 176.094 0.125 0.000 1.051 311 V CA 1.341 63.708 62.300 0.113 0.000 1.036 311 V CB -0.784 31.120 31.823 0.135 0.000 0.654 311 V HN 0.178 nan 8.190 nan 0.000 0.451 312 Y N 1.847 122.135 120.300 -0.019 0.000 2.097 312 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 312 Y C 2.639 178.468 175.900 -0.119 0.000 1.152 312 Y CA 2.270 60.340 58.100 -0.050 0.000 1.136 312 Y CB -0.177 38.230 38.460 -0.087 0.000 0.975 312 Y HN 0.284 nan 8.280 nan 0.000 0.498 313 N N 0.285 118.991 118.700 0.010 0.000 2.171 313 N HA -0.178 4.562 4.740 0.000 0.000 0.184 313 N C 2.031 177.440 175.510 -0.169 0.000 1.021 313 N CA 1.294 54.158 53.050 -0.309 0.000 0.854 313 N CB -0.611 37.348 38.487 -0.880 0.000 0.994 313 N HN 0.411 nan 8.380 nan 0.000 0.426 314 L N 1.060 122.239 121.223 -0.073 0.000 2.079 314 L HA -0.168 4.172 4.340 0.000 0.000 0.210 314 L C 2.252 179.085 176.870 -0.061 0.000 1.081 314 L CA 1.117 55.940 54.840 -0.029 0.000 0.752 314 L CB -0.387 41.657 42.059 -0.024 0.000 0.896 314 L HN 0.113 nan 8.230 nan 0.000 0.433 315 A N 0.020 122.796 122.820 -0.073 0.000 1.883 315 A HA -0.233 4.087 4.320 0.000 0.000 0.217 315 A C 2.154 179.661 177.584 -0.129 0.000 1.186 315 A CA 1.607 53.584 52.037 -0.100 0.000 0.624 315 A CB -0.724 18.266 19.000 -0.017 0.000 0.822 315 A HN 0.429 nan 8.150 nan 0.000 0.444 316 L N -0.628 120.501 121.223 -0.156 0.000 1.989 316 L HA -0.222 4.118 4.340 0.000 0.000 0.211 316 L C 2.580 179.414 176.870 -0.059 0.000 1.071 316 L CA 1.629 56.402 54.840 -0.111 0.000 0.749 316 L CB -0.623 41.394 42.059 -0.070 0.000 0.890 316 L HN 0.392 nan 8.230 nan 0.000 0.431 317 I N -0.469 120.095 120.570 -0.010 0.000 2.151 317 I HA -0.322 3.848 4.170 0.000 0.000 0.243 317 I C 2.522 178.604 176.117 -0.059 0.000 1.080 317 I CA 1.836 63.131 61.300 -0.008 0.000 1.339 317 I CB -0.623 37.450 38.000 0.123 0.000 1.039 317 I HN 0.319 nan 8.210 nan 0.000 0.409 318 T N 0.704 115.218 114.554 -0.067 0.000 2.788 318 T HA -0.140 4.210 4.350 0.000 0.000 0.268 318 T C 1.966 176.609 174.700 -0.095 0.000 1.044 318 T CA 1.398 63.444 62.100 -0.091 0.000 1.139 318 T CB -0.300 68.488 68.868 -0.134 0.000 0.867 318 T HN 0.498 nan 8.240 nan 0.000 0.454 319 A N 1.051 123.813 122.820 -0.096 0.000 2.014 319 A HA 0.349 4.669 4.320 0.000 0.000 0.218 319 A C 2.552 180.090 177.584 -0.077 0.000 1.163 319 A CA 1.431 53.417 52.037 -0.084 0.000 0.652 319 A CB -0.795 18.157 19.000 -0.080 0.000 0.808 319 A HN 0.495 nan 8.150 nan 0.000 0.449 320 A N -0.358 122.409 122.820 -0.088 0.000 1.854 320 A HA -0.176 4.144 4.320 0.000 0.000 0.214 320 A C 2.044 179.572 177.584 -0.092 0.000 1.192 320 A CA 1.434 53.410 52.037 -0.102 0.000 0.611 320 A CB -0.644 18.260 19.000 -0.160 0.000 0.832 320 A HN 0.579 nan 8.150 nan 0.000 0.442 321 Q N -0.592 119.155 119.800 -0.088 0.000 2.308 321 Q HA -0.169 4.171 4.340 0.000 0.000 0.209 321 Q C 2.201 178.170 176.000 -0.052 0.000 0.985 321 Q CA 1.282 57.046 55.803 -0.064 0.000 0.881 321 Q CB -0.354 28.354 28.738 -0.050 0.000 0.917 321 Q HN 0.713 nan 8.270 nan 0.000 0.443 322 A N 0.439 123.225 122.820 -0.057 0.000 1.911 322 A HA 0.069 4.389 4.320 0.000 0.000 0.212 322 A C 1.238 178.797 177.584 -0.041 0.000 1.189 322 A CA 0.068 52.076 52.037 -0.048 0.000 0.639 322 A CB -0.250 18.717 19.000 -0.054 0.000 0.839 322 A HN 0.176 nan 8.150 nan 0.000 0.449 323 L N 0.000 121.196 121.223 -0.045 0.000 2.949 323 L HA 0.000 4.340 4.340 0.000 0.000 0.249 323 L CA 0.000 54.817 54.840 -0.038 0.000 0.813 323 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 323 L HN 0.000 nan 8.230 nan 0.000 0.502