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 1an9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVVIGAGV IGLSTALCIH ERYHSVLQPL DVKVYADRFT PFTTTDVAAG DATA SEQUENCE LWQPYTSEPS NPQEANWNQQ TFNYLLSHIG SPNAANMGLT PVSGYNLFRE DATA SEQUENCE AVPDPYWKDM VLGFRKLTPR ELDMFPDYRY GWFNTSLILE GRKYLQWLTE DATA SEQUENCE RLTERGVKFF LRKVESFEEV ARGGADVIIN CTGVWAGVLQ PDPLLQPGRG DATA SEQUENCE QIIKVDAPWL KNFIITHDLE RGIYNSPYII PGLQAVTLGG TFQVGNWNEI DATA SEQUENCE NNIQDHNTIW EGCCRLEPTL KDAKIVGEYT GFRPVRPQVR LEREQLRFGS DATA SEQUENCE SNTEVIHNYG HGGYGLTIHW GCALEVAKLF GKVLEERNLL 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 R N 3.383 123.896 120.500 0.022 0.000 2.275 2 R HA 0.615 4.955 4.340 0.000 0.000 0.326 2 R C -1.422 174.887 176.300 0.015 0.000 0.973 2 R CA -0.755 55.353 56.100 0.013 0.000 0.854 2 R CB 1.523 31.824 30.300 0.001 0.000 1.156 2 R HN 0.481 nan 8.270 nan 0.000 0.487 3 V N 3.997 123.918 119.914 0.012 0.000 2.394 3 V HA 0.297 4.417 4.120 0.000 0.000 0.282 3 V C 0.110 176.155 176.094 -0.082 0.000 1.031 3 V CA -0.748 61.554 62.300 0.003 0.000 0.881 3 V CB 1.946 33.772 31.823 0.006 0.000 0.982 3 V HN 0.400 nan 8.190 nan 0.000 0.451 4 V N 5.901 125.756 119.914 -0.100 0.000 2.378 4 V HA 0.408 4.528 4.120 0.000 0.000 0.288 4 V C -0.145 175.869 176.094 -0.133 0.000 1.016 4 V CA -0.578 61.594 62.300 -0.214 0.000 0.840 4 V CB 1.876 33.543 31.823 -0.259 0.000 0.994 4 V HN 0.609 nan 8.190 nan 0.000 0.431 5 V N 6.571 126.395 119.914 -0.150 0.000 2.407 5 V HA 0.462 4.582 4.120 0.000 0.000 0.278 5 V C 0.031 176.121 176.094 -0.007 0.000 1.037 5 V CA -0.364 61.900 62.300 -0.060 0.000 0.900 5 V CB 1.618 33.400 31.823 -0.069 0.000 0.983 5 V HN 0.664 nan 8.190 nan 0.000 0.459 6 I N 4.527 125.144 120.570 0.079 0.000 2.307 6 I HA 0.753 4.924 4.170 0.000 0.000 0.289 6 I C 0.621 176.806 176.117 0.114 0.000 1.021 6 I CA -0.157 61.226 61.300 0.138 0.000 1.224 6 I CB 1.198 39.323 38.000 0.209 0.000 1.376 6 I HN 0.840 nan 8.210 nan 0.000 0.470 7 G N 4.125 112.967 108.800 0.070 0.000 2.957 7 G HA2 0.202 4.162 3.960 0.000 0.000 0.636 7 G HA3 0.202 4.162 3.960 0.000 0.000 0.636 7 G C -0.382 174.523 174.900 0.009 0.000 1.401 7 G CA -0.284 44.839 45.100 0.039 0.000 0.941 7 G HN 0.814 nan 8.290 nan 0.000 0.610 8 A N 1.162 123.931 122.820 -0.085 0.000 2.500 8 A HA 0.752 5.072 4.320 0.000 0.000 0.267 8 A C 1.452 179.047 177.584 0.018 0.000 1.290 8 A CA 1.234 53.246 52.037 -0.042 0.000 0.928 8 A CB -0.086 18.720 19.000 -0.323 0.000 1.066 8 A HN 1.999 nan 8.150 nan 0.000 0.516 9 G N -1.441 107.381 108.800 0.037 0.000 2.535 9 G HA2 0.331 4.291 3.960 0.000 0.000 0.282 9 G HA3 0.331 4.291 3.960 0.000 0.000 0.282 9 G C 1.134 176.061 174.900 0.046 0.000 1.350 9 G CA 0.353 45.485 45.100 0.053 0.000 1.039 9 G HN 0.357 nan 8.290 nan 0.000 0.509 10 V N -0.046 119.888 119.914 0.034 0.000 2.392 10 V HA -0.147 3.974 4.120 0.000 0.000 0.249 10 V C 2.657 178.781 176.094 0.049 0.000 1.059 10 V CA 1.534 63.851 62.300 0.027 0.000 1.051 10 V CB -0.527 31.304 31.823 0.013 0.000 0.658 10 V HN 0.523 nan 8.190 nan 0.000 0.455 11 I N 0.806 121.393 120.570 0.028 0.000 2.179 11 I HA -0.108 4.062 4.170 0.000 0.000 0.242 11 I C 2.681 178.827 176.117 0.049 0.000 1.088 11 I CA 1.813 63.121 61.300 0.014 0.000 1.357 11 I CB -2.142 35.855 38.000 -0.004 0.000 1.051 11 I HN 0.414 nan 8.210 nan 0.000 0.409 12 G N 1.441 110.281 108.800 0.066 0.000 2.453 12 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 12 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 12 G C 1.785 176.717 174.900 0.054 0.000 1.201 12 G CA 0.411 45.548 45.100 0.062 0.000 0.784 12 G HN 0.299 nan 8.290 nan 0.000 0.545 13 L N 0.774 122.041 121.223 0.074 0.000 2.083 13 L HA -0.091 4.250 4.340 0.000 0.000 0.209 13 L C 3.191 180.103 176.870 0.070 0.000 1.083 13 L CA 1.191 56.079 54.840 0.080 0.000 0.752 13 L CB -0.518 41.589 42.059 0.081 0.000 0.899 13 L HN 0.199 nan 8.230 nan 0.000 0.433 14 S N -0.532 115.230 115.700 0.103 0.000 2.356 14 S HA -0.168 4.302 4.470 0.000 0.000 0.223 14 S C 2.034 176.691 174.600 0.095 0.000 1.032 14 S CA 1.893 60.222 58.200 0.216 0.000 1.005 14 S CB -0.316 63.107 63.200 0.373 0.000 0.867 14 S HN 0.438 nan 8.310 nan 0.000 0.449 15 T N 2.540 117.097 114.554 0.005 0.000 2.720 15 T HA -0.094 4.256 4.350 0.000 0.000 0.268 15 T C 2.128 176.786 174.700 -0.071 0.000 1.037 15 T CA 1.284 63.337 62.100 -0.079 0.000 1.144 15 T CB -0.590 68.238 68.868 -0.068 0.000 0.864 15 T HN 0.460 nan 8.240 nan 0.000 0.444 16 A N 1.329 124.129 122.820 -0.033 0.000 1.865 16 A HA -0.065 4.255 4.320 0.000 0.000 0.217 16 A C 2.275 179.861 177.584 0.003 0.000 1.191 16 A CA 1.618 53.630 52.037 -0.041 0.000 0.623 16 A CB -0.918 18.053 19.000 -0.048 0.000 0.826 16 A HN 0.418 nan 8.150 nan 0.000 0.444 17 L N -0.587 120.660 121.223 0.041 0.000 2.056 17 L HA -0.149 4.191 4.340 0.000 0.000 0.207 17 L C 2.576 179.522 176.870 0.127 0.000 1.078 17 L CA 2.267 57.154 54.840 0.079 0.000 0.749 17 L CB -0.913 41.219 42.059 0.121 0.000 0.901 17 L HN 0.516 nan 8.230 nan 0.000 0.433 18 C N -0.411 118.945 119.300 0.094 0.000 2.413 18 C HA -0.170 4.290 4.460 0.000 0.000 0.276 18 C C 2.746 177.709 174.990 -0.044 0.000 1.236 18 C CA 1.050 60.064 59.018 -0.006 0.000 1.735 18 C CB -0.910 26.605 27.740 -0.375 0.000 2.031 18 C HN 0.616 nan 8.230 nan 0.000 0.474 19 I N -0.431 120.094 120.570 -0.075 0.000 2.179 19 I HA -0.193 3.977 4.170 0.000 0.000 0.242 19 I C 2.740 178.869 176.117 0.020 0.000 1.088 19 I CA 1.812 63.053 61.300 -0.098 0.000 1.357 19 I CB -0.807 36.993 38.000 -0.334 0.000 1.051 19 I HN 0.530 nan 8.210 nan 0.000 0.409 20 H N 1.474 120.517 119.070 -0.045 0.000 2.321 20 H HA -0.167 4.390 4.556 0.000 0.000 0.300 20 H C 2.017 177.385 175.328 0.067 0.000 1.087 20 H CA 1.853 57.909 56.048 0.014 0.000 1.319 20 H CB 0.048 29.789 29.762 -0.035 0.000 1.379 20 H HN 0.395 nan 8.280 nan 0.000 0.501 21 E N -0.067 120.294 120.200 0.269 0.000 2.085 21 E HA -0.210 4.141 4.350 0.000 0.000 0.194 21 E C 2.516 179.216 176.600 0.167 0.000 0.994 21 E CA 1.023 57.564 56.400 0.235 0.000 0.801 21 E CB 0.020 29.831 29.700 0.184 0.000 0.743 21 E HN 0.219 nan 8.360 nan 0.000 0.453 22 R N 0.112 120.595 120.500 -0.027 0.000 2.062 22 R HA -0.132 4.208 4.340 0.000 0.000 0.231 22 R C 1.528 177.558 176.300 -0.451 0.000 1.136 22 R CA 1.557 57.459 56.100 -0.329 0.000 0.948 22 R CB -0.212 29.706 30.300 -0.636 0.000 0.845 22 R HN 0.189 nan 8.270 nan 0.000 0.430 23 Y N -0.908 119.431 120.300 0.066 0.000 2.458 23 Y HA 0.119 4.670 4.550 0.000 0.000 0.254 23 Y C 1.667 177.558 175.900 -0.015 0.000 1.120 23 Y CA 0.547 58.677 58.100 0.050 0.000 1.282 23 Y CB -0.369 38.178 38.460 0.144 0.000 1.109 23 Y HN 0.429 nan 8.280 nan 0.000 0.526 24 H N -0.966 118.075 119.070 -0.049 0.000 2.518 24 H HA -0.123 4.433 4.556 0.000 0.000 0.292 24 H C 1.782 177.090 175.328 -0.033 0.000 1.068 24 H CA 1.447 57.399 56.048 -0.159 0.000 1.275 24 H CB -0.176 29.365 29.762 -0.368 0.000 1.375 24 H HN 0.178 nan 8.280 nan 0.000 0.563 25 S N -0.136 115.229 115.700 -0.558 0.000 2.486 25 S HA -0.007 4.464 4.470 0.000 0.000 0.220 25 S C 1.858 176.362 174.600 -0.160 0.000 1.011 25 S CA 0.304 58.227 58.200 -0.463 0.000 0.921 25 S CB 0.074 63.040 63.200 -0.389 0.000 0.785 25 S HN 0.443 nan 8.310 nan 0.000 0.517 26 V N -2.002 117.882 119.914 -0.050 0.000 3.212 26 V HA 0.438 4.559 4.120 0.000 0.000 0.244 26 V C 0.596 176.712 176.094 0.036 0.000 1.151 26 V CA -0.414 61.898 62.300 0.019 0.000 1.119 26 V CB -0.618 31.254 31.823 0.082 0.000 0.838 26 V HN 0.261 nan 8.190 nan 0.000 0.470 27 L N 2.129 123.391 121.223 0.064 0.000 2.380 27 L HA 0.342 4.683 4.340 0.000 0.000 0.273 27 L C 1.160 178.042 176.870 0.019 0.000 1.138 27 L CA 0.565 55.434 54.840 0.048 0.000 0.832 27 L CB 1.235 43.346 42.059 0.087 0.000 1.124 27 L HN 0.482 nan 8.230 nan 0.000 0.454 28 Q N 5.557 125.363 119.800 0.009 0.000 0.857 28 Q HA 0.048 4.388 4.340 0.000 0.000 0.838 28 Q C -1.773 174.235 176.000 0.013 0.000 0.873 28 Q CA 0.386 56.193 55.803 0.006 0.000 0.887 28 Q CB -1.509 27.230 28.738 0.001 0.000 1.045 28 Q HN 0.522 nan 8.270 nan 0.000 0.217 29 P HA 0.158 nan 4.420 nan 0.000 0.287 29 P C -1.329 175.985 177.300 0.023 0.000 1.294 29 P CA -0.126 62.986 63.100 0.020 0.000 0.776 29 P CB 0.706 32.418 31.700 0.019 0.000 0.889 30 L N 4.838 126.074 121.223 0.022 0.000 2.272 30 L HA 0.353 4.693 4.340 0.000 0.000 0.284 30 L C -0.614 176.266 176.870 0.017 0.000 1.045 30 L CA -0.056 54.796 54.840 0.020 0.000 0.842 30 L CB 0.228 42.280 42.059 -0.012 0.000 1.224 30 L HN 0.192 nan 8.230 nan 0.000 0.430 31 D N 4.793 125.208 120.400 0.025 0.000 2.373 31 D HA 0.349 4.989 4.640 0.000 0.000 0.227 31 D C -0.658 175.645 176.300 0.005 0.000 1.091 31 D CA 0.013 54.027 54.000 0.024 0.000 0.840 31 D CB 2.004 42.818 40.800 0.024 0.000 1.060 31 D HN 0.156 nan 8.370 nan 0.000 0.502 32 V N 3.327 123.242 119.914 0.002 0.000 2.376 32 V HA 0.308 4.429 4.120 0.000 0.000 0.287 32 V C 0.150 176.197 176.094 -0.079 0.000 1.015 32 V CA -0.733 61.541 62.300 -0.043 0.000 0.834 32 V CB 1.507 33.316 31.823 -0.022 0.000 1.001 32 V HN 0.251 nan 8.190 nan 0.000 0.428 33 K N 3.298 123.620 120.400 -0.130 0.000 2.259 33 K HA 0.785 5.105 4.320 0.000 0.000 0.252 33 K C -1.251 175.193 176.600 -0.260 0.000 0.936 33 K CA -0.772 55.442 56.287 -0.122 0.000 0.810 33 K CB 2.739 35.168 32.500 -0.118 0.000 1.143 33 K HN 0.417 nan 8.250 nan 0.000 0.427 34 V N 3.863 123.659 119.914 -0.197 0.000 2.357 34 V HA 0.290 4.410 4.120 0.000 0.000 0.284 34 V C -1.149 175.091 176.094 0.244 0.000 1.018 34 V CA -0.855 61.373 62.300 -0.120 0.000 0.841 34 V CB 0.386 32.038 31.823 -0.285 0.000 0.991 34 V HN 0.565 nan 8.190 nan 0.000 0.437 35 Y N 2.844 123.261 120.300 0.195 0.000 2.342 35 Y HA 0.842 5.392 4.550 0.000 0.000 0.334 35 Y C 0.401 176.357 175.900 0.094 0.000 1.067 35 Y CA -1.264 56.970 58.100 0.222 0.000 1.128 35 Y CB 1.942 40.473 38.460 0.119 0.000 1.200 35 Y HN 0.762 nan 8.280 nan 0.000 0.464 36 A N 1.861 124.810 122.820 0.215 0.000 2.594 36 A HA 0.423 4.743 4.320 0.000 0.000 0.296 36 A C -0.213 177.299 177.584 -0.120 0.000 1.061 36 A CA -0.570 51.365 52.037 -0.170 0.000 0.689 36 A CB 0.992 19.555 19.000 -0.728 0.000 1.280 36 A HN 0.697 nan 8.150 nan 0.000 0.406 37 D N 0.433 120.734 120.400 -0.165 0.000 2.366 37 D HA 0.058 4.698 4.640 0.000 0.000 0.205 37 D C -0.027 176.225 176.300 -0.079 0.000 1.022 37 D CA 0.307 54.256 54.000 -0.084 0.000 0.868 37 D CB 0.456 41.173 40.800 -0.137 0.000 0.953 37 D HN 0.398 nan 8.370 nan 0.000 0.514 38 R N 0.433 120.817 120.500 -0.193 0.000 2.513 38 R HA 0.469 4.809 4.340 0.000 0.000 0.301 38 R C -1.230 174.998 176.300 -0.120 0.000 0.968 38 R CA -0.609 55.459 56.100 -0.053 0.000 0.872 38 R CB 1.295 31.536 30.300 -0.098 0.000 1.177 38 R HN -0.052 nan 8.270 nan 0.000 0.444 39 F N 0.064 120.136 119.950 0.203 0.000 2.523 39 F HA 0.254 4.781 4.527 0.000 0.000 0.329 39 F C 1.649 177.481 175.800 0.053 0.000 1.061 39 F CA -0.098 57.977 58.000 0.124 0.000 0.967 39 F CB 1.625 40.676 39.000 0.085 0.000 1.218 39 F HN 0.598 nan 8.300 nan 0.000 0.480 40 T N 1.533 116.194 114.554 0.178 0.000 1.766 40 T HA -0.286 4.064 4.350 0.000 0.000 0.118 40 T C -1.094 173.500 174.700 -0.178 0.000 1.833 40 T CA 2.379 64.472 62.100 -0.012 0.000 0.817 40 T CB -2.224 66.616 68.868 -0.046 0.000 0.767 40 T HN 0.593 nan 8.240 nan 0.000 0.408 41 P HA -0.105 nan 4.420 nan 0.000 0.222 41 P C 0.808 177.678 177.300 -0.717 0.000 1.142 41 P CA 1.609 64.302 63.100 -0.678 0.000 0.788 41 P CB -0.436 30.692 31.700 -0.952 0.000 0.767 42 F N -0.166 119.787 119.950 0.005 0.000 2.647 42 F HA 0.200 4.727 4.527 0.000 0.000 0.300 42 F C 1.469 177.284 175.800 0.024 0.000 1.106 42 F CA -0.472 57.534 58.000 0.011 0.000 1.313 42 F CB -0.902 38.110 39.000 0.021 0.000 1.007 42 F HN -0.160 nan 8.300 nan 0.000 0.536 43 T N -3.870 110.744 114.554 0.101 0.000 2.934 43 T HA 0.224 4.574 4.350 0.000 0.000 0.283 43 T C 1.322 176.095 174.700 0.120 0.000 1.005 43 T CA -0.311 61.863 62.100 0.124 0.000 1.041 43 T CB 1.653 70.564 68.868 0.072 0.000 1.042 43 T HN 0.022 nan 8.240 nan 0.000 0.505 44 T N 1.535 116.207 114.554 0.196 0.000 2.759 44 T HA -0.123 4.227 4.350 0.000 0.000 0.269 44 T C 2.064 176.782 174.700 0.030 0.000 1.042 44 T CA 2.043 64.214 62.100 0.119 0.000 1.140 44 T CB -0.906 68.044 68.868 0.136 0.000 0.864 44 T HN 0.833 nan 8.240 nan 0.000 0.455 45 T N 1.962 116.537 114.554 0.034 0.000 2.822 45 T HA -0.132 4.218 4.350 0.000 0.000 0.270 45 T C 1.447 176.124 174.700 -0.039 0.000 1.064 45 T CA 1.515 63.612 62.100 -0.005 0.000 1.131 45 T CB -0.460 68.415 68.868 0.012 0.000 0.858 45 T HN 0.472 nan 8.240 nan 0.000 0.483 46 D N 0.301 120.666 120.400 -0.058 0.000 2.277 46 D HA 0.019 4.659 4.640 0.000 0.000 0.208 46 D C 1.884 178.092 176.300 -0.154 0.000 0.962 46 D CA 0.262 54.191 54.000 -0.118 0.000 0.865 46 D CB -0.052 40.645 40.800 -0.171 0.000 0.939 46 D HN 0.247 nan 8.370 nan 0.000 0.510 47 V N 0.589 120.435 119.914 -0.114 0.000 3.129 47 V HA 0.120 4.240 4.120 0.000 0.000 0.259 47 V C 1.213 177.274 176.094 -0.055 0.000 1.116 47 V CA 0.240 62.483 62.300 -0.095 0.000 1.127 47 V CB -0.766 31.028 31.823 -0.048 0.000 0.742 47 V HN 0.172 nan 8.190 nan 0.000 0.474 48 A N 0.540 123.320 122.820 -0.067 0.000 2.540 48 A HA 0.438 4.758 4.320 0.000 0.000 0.239 48 A C 1.782 179.322 177.584 -0.074 0.000 1.061 48 A CA 0.598 52.588 52.037 -0.078 0.000 0.758 48 A CB 0.202 19.148 19.000 -0.090 0.000 0.991 48 A HN 0.531 nan 8.150 nan 0.000 0.502 49 A N 2.225 124.994 122.820 -0.085 0.000 1.948 49 A HA 0.281 4.601 4.320 0.000 0.000 0.220 49 A C 1.999 179.521 177.584 -0.103 0.000 1.177 49 A CA 1.988 53.982 52.037 -0.071 0.000 0.636 49 A CB -0.858 18.055 19.000 -0.145 0.000 0.815 49 A HN 2.762 nan 8.150 nan 0.000 0.449 50 G N -2.807 105.909 108.800 -0.141 0.000 2.134 50 G HA2 -0.039 3.921 3.960 0.000 0.000 0.209 50 G HA3 -0.039 3.921 3.960 0.000 0.000 0.209 50 G C -0.160 174.650 174.900 -0.151 0.000 0.993 50 G CA 0.193 45.213 45.100 -0.132 0.000 0.669 50 G HN 1.067 nan 8.290 nan 0.000 0.519 51 L N -0.420 120.678 121.223 -0.208 0.000 2.331 51 L HA 0.874 5.215 4.340 0.000 0.000 0.275 51 L C -0.238 176.537 176.870 -0.157 0.000 1.022 51 L CA -1.829 52.875 54.840 -0.227 0.000 0.812 51 L CB 1.116 42.927 42.059 -0.415 0.000 1.257 51 L HN 0.205 nan 8.230 nan 0.000 0.435 52 W N 6.184 127.345 121.300 -0.231 0.000 2.317 52 W HA 0.543 5.203 4.660 0.000 0.000 0.327 52 W C -0.694 175.649 176.519 -0.294 0.000 1.036 52 W CA -0.087 57.164 57.345 -0.158 0.000 1.419 52 W CB 0.222 29.687 29.460 0.009 0.000 1.253 52 W HN 0.614 nan 8.180 nan 0.000 0.392 53 Q N 7.598 127.000 119.800 -0.665 0.000 2.418 53 Q HA 0.239 4.579 4.340 0.000 0.000 0.240 53 Q C -2.637 172.853 176.000 -0.849 0.000 0.859 53 Q CA -1.564 53.720 55.803 -0.866 0.000 0.916 53 Q CB 2.054 30.482 28.738 -0.517 0.000 1.448 53 Q HN 0.175 nan 8.270 nan 0.000 0.439 54 P HA 0.108 nan 4.420 nan 0.000 0.277 54 P C -0.996 176.233 177.300 -0.117 0.000 1.276 54 P CA -0.245 62.444 63.100 -0.686 0.000 0.788 54 P CB 0.377 31.657 31.700 -0.701 0.000 1.114 55 Y N -0.418 119.925 120.300 0.072 0.000 2.550 55 Y HA -0.001 4.549 4.550 0.000 0.000 0.343 55 Y C 2.227 178.395 175.900 0.447 0.000 1.245 55 Y CA 0.165 58.398 58.100 0.223 0.000 1.462 55 Y CB -0.764 37.758 38.460 0.105 0.000 1.340 55 Y HN 0.389 nan 8.280 nan 0.000 0.604 56 T N -2.865 112.028 114.554 0.566 0.000 3.035 56 T HA -0.003 4.347 4.350 0.000 0.000 0.268 56 T C 0.551 175.453 174.700 0.337 0.000 1.109 56 T CA 0.466 62.867 62.100 0.502 0.000 1.119 56 T CB -0.287 68.827 68.868 0.409 0.000 0.900 56 T HN 0.365 nan 8.240 nan 0.000 0.503 57 S N 1.887 117.756 115.700 0.280 0.000 2.584 57 S HA 0.275 4.745 4.470 0.000 0.000 0.273 57 S C 0.173 174.862 174.600 0.148 0.000 1.311 57 S CA -0.848 57.441 58.200 0.147 0.000 1.034 57 S CB 0.930 64.152 63.200 0.036 0.000 0.939 57 S HN 0.351 nan 8.310 nan 0.000 0.513 58 E N 3.019 123.220 120.200 0.002 0.000 2.436 58 E HA 0.071 4.421 4.350 0.000 0.000 0.262 58 E C -1.969 174.465 176.600 -0.276 0.000 1.063 58 E CA -0.993 55.283 56.400 -0.205 0.000 0.944 58 E CB -0.019 29.583 29.700 -0.163 0.000 0.950 58 E HN 0.393 nan 8.360 nan 0.000 0.444 59 P HA 0.024 nan 4.420 nan 0.000 0.279 59 P C 0.384 177.564 177.300 -0.201 0.000 1.239 59 P CA -0.048 62.845 63.100 -0.345 0.000 0.789 59 P CB 1.498 32.908 31.700 -0.483 0.000 0.933 60 S N 2.388 118.025 115.700 -0.105 0.000 2.335 60 S HA -0.103 4.367 4.470 0.000 0.000 0.217 60 S C 1.034 175.580 174.600 -0.091 0.000 1.032 60 S CA 0.738 58.896 58.200 -0.070 0.000 0.985 60 S CB -0.617 62.574 63.200 -0.015 0.000 0.896 60 S HN 0.609 nan 8.310 nan 0.000 0.445 61 N N 1.613 120.258 118.700 -0.091 0.000 2.406 61 N HA 0.303 5.043 4.740 0.000 0.000 0.251 61 N C -2.206 173.181 175.510 -0.205 0.000 1.069 61 N CA -2.098 50.875 53.050 -0.128 0.000 0.947 61 N CB 1.369 39.791 38.487 -0.109 0.000 1.111 61 N HN 0.063 nan 8.380 nan 0.000 0.497 62 P HA -0.185 nan 4.420 nan 0.000 0.217 62 P C 0.999 178.133 177.300 -0.278 0.000 1.148 62 P CA 1.108 64.081 63.100 -0.211 0.000 0.834 62 P CB 0.369 31.975 31.700 -0.157 0.000 0.783 63 Q N 0.325 119.893 119.800 -0.387 0.000 2.291 63 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 63 Q C 1.778 177.179 176.000 -0.999 0.000 0.976 63 Q CA 1.563 56.969 55.803 -0.662 0.000 0.875 63 Q CB -0.846 27.437 28.738 -0.757 0.000 0.927 63 Q HN 0.341 nan 8.270 nan 0.000 0.450 64 E N -0.839 118.963 120.200 -0.663 0.000 2.204 64 E HA -0.114 4.236 4.350 0.000 0.000 0.194 64 E C 1.732 178.321 176.600 -0.019 0.000 0.989 64 E CA 0.624 56.855 56.400 -0.282 0.000 0.824 64 E CB -0.097 29.598 29.700 -0.008 0.000 0.756 64 E HN 0.496 nan 8.360 nan 0.000 0.477 65 A N 1.912 124.695 122.820 -0.061 0.000 1.877 65 A HA -0.243 4.077 4.320 0.000 0.000 0.216 65 A C 1.806 179.496 177.584 0.177 0.000 1.186 65 A CA 1.839 53.986 52.037 0.183 0.000 0.620 65 A CB -0.584 18.464 19.000 0.080 0.000 0.822 65 A HN 0.167 nan 8.150 nan 0.000 0.443 66 N N -0.830 117.880 118.700 0.016 0.000 2.166 66 N HA -0.160 4.581 4.740 0.000 0.000 0.186 66 N C 1.350 177.006 175.510 0.242 0.000 1.019 66 N CA 1.510 54.605 53.050 0.075 0.000 0.856 66 N CB -0.273 38.196 38.487 -0.029 0.000 0.993 66 N HN 0.694 nan 8.380 nan 0.000 0.426 67 W N 1.455 122.852 121.300 0.163 0.000 2.388 67 W HA 0.094 4.754 4.660 0.000 0.000 0.294 67 W C 1.674 178.338 176.519 0.241 0.000 1.212 67 W CA 0.398 57.844 57.345 0.168 0.000 1.271 67 W CB -1.119 28.431 29.460 0.149 0.000 1.126 67 W HN 0.136 nan 8.180 nan 0.000 0.535 68 N N 0.414 119.406 118.700 0.488 0.000 2.166 68 N HA -0.180 4.560 4.740 0.000 0.000 0.186 68 N C 1.656 177.566 175.510 0.666 0.000 1.019 68 N CA 1.642 54.988 53.050 0.492 0.000 0.856 68 N CB -0.734 37.928 38.487 0.293 0.000 0.993 68 N HN 0.182 nan 8.380 nan 0.000 0.426 69 Q N 1.325 121.405 119.800 0.467 0.000 2.020 69 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 69 Q C 1.847 178.065 176.000 0.363 0.000 0.982 69 Q CA 1.621 57.643 55.803 0.365 0.000 0.838 69 Q CB -0.285 28.602 28.738 0.248 0.000 0.899 69 Q HN 0.394 nan 8.270 nan 0.000 0.423 70 Q N -0.869 119.148 119.800 0.361 0.000 2.152 70 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 70 Q C 2.031 178.288 176.000 0.428 0.000 0.985 70 Q CA 1.978 57.999 55.803 0.363 0.000 0.863 70 Q CB -0.194 28.755 28.738 0.350 0.000 0.904 70 Q HN 0.446 nan 8.270 nan 0.000 0.422 71 T N 0.521 115.353 114.554 0.462 0.000 2.737 71 T HA -0.139 4.211 4.350 0.000 0.000 0.265 71 T C 1.371 176.282 174.700 0.351 0.000 1.038 71 T CA 1.024 63.397 62.100 0.455 0.000 1.144 71 T CB -0.411 68.761 68.868 0.506 0.000 0.866 71 T HN 0.232 nan 8.240 nan 0.000 0.434 72 F N 2.927 122.949 119.950 0.121 0.000 2.095 72 F HA -0.148 4.379 4.527 0.000 0.000 0.298 72 F C 2.088 177.762 175.800 -0.210 0.000 1.104 72 F CA 1.168 58.910 58.000 -0.430 0.000 1.232 72 F CB -0.342 38.100 39.000 -0.929 0.000 0.987 72 F HN 0.053 nan 8.300 nan 0.000 0.475 73 N N -0.714 118.054 118.700 0.115 0.000 2.166 73 N HA -0.239 4.501 4.740 0.000 0.000 0.186 73 N C 1.724 177.240 175.510 0.010 0.000 1.019 73 N CA 1.484 54.571 53.050 0.061 0.000 0.856 73 N CB -1.000 37.574 38.487 0.144 0.000 0.993 73 N HN 0.477 nan 8.380 nan 0.000 0.426 74 Y N 1.555 121.825 120.300 -0.050 0.000 2.200 74 Y HA -0.029 4.522 4.550 0.000 0.000 0.290 74 Y C 2.061 177.908 175.900 -0.089 0.000 1.137 74 Y CA 1.272 59.296 58.100 -0.127 0.000 1.163 74 Y CB -0.368 37.891 38.460 -0.334 0.000 0.988 74 Y HN -0.051 nan 8.280 nan 0.000 0.518 75 L N -0.516 120.567 121.223 -0.232 0.000 2.027 75 L HA -0.214 4.126 4.340 0.000 0.000 0.206 75 L C 2.588 179.234 176.870 -0.374 0.000 1.074 75 L CA 1.081 55.693 54.840 -0.381 0.000 0.745 75 L CB -0.750 41.071 42.059 -0.397 0.000 0.898 75 L HN 0.295 nan 8.230 nan 0.000 0.433 76 L N 0.250 121.171 121.223 -0.502 0.000 2.081 76 L HA -0.239 4.101 4.340 0.000 0.000 0.212 76 L C 2.760 179.469 176.870 -0.270 0.000 1.080 76 L CA 1.964 56.538 54.840 -0.443 0.000 0.754 76 L CB -0.281 41.517 42.059 -0.435 0.000 0.893 76 L HN 0.463 nan 8.230 nan 0.000 0.433 77 S N -2.414 113.134 115.700 -0.253 0.000 2.537 77 S HA -0.195 4.276 4.470 0.000 0.000 0.240 77 S C 1.336 175.714 174.600 -0.371 0.000 0.981 77 S CA 0.853 58.885 58.200 -0.281 0.000 0.948 77 S CB -0.576 62.443 63.200 -0.300 0.000 0.759 77 S HN 0.571 nan 8.310 nan 0.000 0.531 78 H N 0.331 119.192 119.070 -0.349 0.000 2.563 78 H HA 0.359 4.916 4.556 0.000 0.000 0.264 78 H C 1.639 176.811 175.328 -0.259 0.000 0.957 78 H CA 0.243 56.098 56.048 -0.321 0.000 1.173 78 H CB 0.008 29.525 29.762 -0.408 0.000 1.420 78 H HN 0.251 nan 8.280 nan 0.000 0.551 79 I N 0.325 120.811 120.570 -0.141 0.000 2.099 79 I HA -0.149 4.021 4.170 0.000 0.000 0.239 79 I C 2.280 178.331 176.117 -0.111 0.000 1.066 79 I CA 1.625 62.842 61.300 -0.138 0.000 1.324 79 I CB -1.364 36.547 38.000 -0.148 0.000 1.037 79 I HN 0.330 nan 8.210 nan 0.000 0.401 80 G N 1.146 109.881 108.800 -0.107 0.000 3.262 80 G HA2 0.102 4.062 3.960 0.000 0.000 0.222 80 G HA3 0.102 4.062 3.960 0.000 0.000 0.222 80 G C 0.464 175.315 174.900 -0.082 0.000 1.269 80 G CA 0.554 45.603 45.100 -0.085 0.000 1.032 80 G HN 0.527 nan 8.290 nan 0.000 0.502 81 S N -0.324 115.322 115.700 -0.090 0.000 2.599 81 S HA 0.786 5.256 4.470 0.000 0.000 0.287 81 S C -2.844 171.713 174.600 -0.072 0.000 1.105 81 S CA -1.470 56.683 58.200 -0.078 0.000 0.899 81 S CB 3.129 66.275 63.200 -0.091 0.000 1.100 81 S HN -0.011 nan 8.310 nan 0.000 0.482 82 P HA 0.365 nan 4.420 nan 0.000 0.273 82 P C -0.284 176.976 177.300 -0.066 0.000 1.250 82 P CA -0.017 63.053 63.100 -0.049 0.000 0.793 82 P CB -0.059 31.627 31.700 -0.024 0.000 1.011 83 N N -2.007 116.644 118.700 -0.082 0.000 2.967 83 N HA -0.250 4.490 4.740 0.000 0.000 0.218 83 N C 1.256 176.582 175.510 -0.307 0.000 0.870 83 N CA 0.923 53.883 53.050 -0.150 0.000 1.030 83 N CB -1.756 36.688 38.487 -0.073 0.000 1.027 83 N HN 0.496 nan 8.380 nan 0.000 0.603 84 A N 0.695 123.378 122.820 -0.229 0.000 1.883 84 A HA 0.118 4.438 4.320 0.000 0.000 0.217 84 A C 2.396 179.810 177.584 -0.284 0.000 1.186 84 A CA 2.244 54.121 52.037 -0.266 0.000 0.624 84 A CB -0.752 18.141 19.000 -0.178 0.000 0.822 84 A HN 0.566 nan 8.150 nan 0.000 0.444 85 A N -0.368 122.331 122.820 -0.201 0.000 2.066 85 A HA -0.079 4.241 4.320 0.000 0.000 0.218 85 A C 1.715 179.197 177.584 -0.171 0.000 1.157 85 A CA 1.407 53.346 52.037 -0.164 0.000 0.670 85 A CB -0.656 18.280 19.000 -0.106 0.000 0.804 85 A HN 0.690 nan 8.150 nan 0.000 0.453 86 N N -0.129 118.446 118.700 -0.207 0.000 2.409 86 N HA 0.001 4.741 4.740 0.000 0.000 0.179 86 N C 1.597 176.962 175.510 -0.242 0.000 1.032 86 N CA 1.252 54.208 53.050 -0.157 0.000 0.898 86 N CB -0.196 38.249 38.487 -0.071 0.000 0.971 86 N HN 0.739 nan 8.380 nan 0.000 0.441 87 M N -2.689 116.583 119.600 -0.548 0.000 2.428 87 M HA 0.427 4.908 4.480 0.000 0.000 0.239 87 M C 0.814 176.947 176.300 -0.279 0.000 1.121 87 M CA 0.357 55.258 55.300 -0.665 0.000 1.019 87 M CB 0.683 32.362 32.600 -1.535 0.000 1.485 87 M HN 0.022 nan 8.290 nan 0.000 0.484 88 G N 1.770 110.430 108.800 -0.233 0.000 2.176 88 G HA2 -0.174 3.786 3.960 0.000 0.000 0.232 88 G HA3 -0.174 3.786 3.960 0.000 0.000 0.232 88 G C -0.239 174.524 174.900 -0.228 0.000 0.986 88 G CA -0.207 44.787 45.100 -0.176 0.000 0.643 88 G HN 0.474 nan 8.290 nan 0.000 0.522 89 L N 0.929 121.979 121.223 -0.290 0.000 2.312 89 L HA 0.749 5.089 4.340 0.000 0.000 0.281 89 L C 0.297 177.044 176.870 -0.204 0.000 1.070 89 L CA 0.020 54.691 54.840 -0.283 0.000 0.805 89 L CB 1.943 43.785 42.059 -0.362 0.000 1.174 89 L HN 0.192 nan 8.230 nan 0.000 0.434 90 T N 4.280 118.733 114.554 -0.167 0.000 3.225 90 T HA 0.359 4.709 4.350 0.000 0.000 0.356 90 T C -2.782 171.864 174.700 -0.090 0.000 1.460 90 T CA -0.862 61.169 62.100 -0.115 0.000 1.126 90 T CB 1.998 70.816 68.868 -0.083 0.000 1.321 90 T HN 0.170 nan 8.240 nan 0.000 0.478 91 P HA 0.512 nan 4.420 nan 0.000 0.275 91 P C -1.303 176.009 177.300 0.020 0.000 1.228 91 P CA -0.440 62.641 63.100 -0.032 0.000 0.786 91 P CB 1.002 32.685 31.700 -0.027 0.000 0.927 92 V N 2.020 121.978 119.914 0.074 0.000 3.012 92 V HA 0.513 4.633 4.120 0.000 0.000 0.307 92 V C -1.090 175.101 176.094 0.161 0.000 1.166 92 V CA -0.312 62.066 62.300 0.130 0.000 0.974 92 V CB 2.478 34.413 31.823 0.186 0.000 1.040 92 V HN 0.475 nan 8.190 nan 0.000 0.428 93 S N 2.865 118.583 115.700 0.030 0.000 2.532 93 S HA 1.017 5.487 4.470 0.000 0.000 0.301 93 S C -0.036 174.078 174.600 -0.811 0.000 1.083 93 S CA 0.035 58.064 58.200 -0.285 0.000 1.025 93 S CB 1.728 64.837 63.200 -0.151 0.000 1.056 93 S HN 1.512 nan 8.310 nan 0.000 0.494 94 G N 0.663 108.418 108.800 -1.742 0.000 2.495 94 G HA2 0.551 4.511 3.960 0.000 0.000 0.294 94 G HA3 0.551 4.511 3.960 0.000 0.000 0.294 94 G C -2.418 171.442 174.900 -1.735 0.000 1.397 94 G CA -0.672 43.136 45.100 -2.153 0.000 0.790 94 G HN 0.470 nan 8.290 nan 0.000 0.486 95 Y N 0.204 120.060 120.300 -0.740 0.000 2.387 95 Y HA 0.585 5.135 4.550 0.000 0.000 0.336 95 Y C 0.438 176.292 175.900 -0.078 0.000 1.067 95 Y CA -1.198 56.733 58.100 -0.280 0.000 1.114 95 Y CB 1.862 40.131 38.460 -0.317 0.000 1.208 95 Y HN 0.240 nan 8.280 nan 0.000 0.458 96 N N 3.442 122.238 118.700 0.160 0.000 2.569 96 N HA 0.369 5.110 4.740 0.000 0.000 0.254 96 N C -1.582 173.812 175.510 -0.194 0.000 1.004 96 N CA -0.315 52.815 53.050 0.133 0.000 0.904 96 N CB 1.213 39.974 38.487 0.457 0.000 1.165 96 N HN 0.565 nan 8.380 nan 0.000 0.513 97 L N 2.771 123.748 121.223 -0.410 0.000 2.307 97 L HA 0.573 4.914 4.340 0.000 0.000 0.282 97 L C -0.520 175.981 176.870 -0.616 0.000 1.051 97 L CA -0.534 53.985 54.840 -0.536 0.000 0.804 97 L CB 0.597 42.103 42.059 -0.923 0.000 1.197 97 L HN 0.253 nan 8.230 nan 0.000 0.431 98 F N 0.829 120.752 119.950 -0.045 0.000 2.561 98 F HA 0.492 5.019 4.527 0.000 0.000 0.321 98 F C 1.079 177.098 175.800 0.365 0.000 1.065 98 F CA -0.805 57.284 58.000 0.149 0.000 0.934 98 F CB 1.762 40.791 39.000 0.047 0.000 1.215 98 F HN 0.302 nan 8.300 nan 0.000 0.471 99 R N 0.217 121.015 120.500 0.496 0.000 2.276 99 R HA 0.103 4.444 4.340 0.000 0.000 0.196 99 R C -0.366 176.052 176.300 0.198 0.000 0.961 99 R CA 0.454 56.723 56.100 0.282 0.000 1.024 99 R CB 0.100 30.479 30.300 0.132 0.000 0.940 99 R HN 0.715 nan 8.270 nan 0.000 0.480 100 E N -0.320 120.001 120.200 0.203 0.000 2.433 100 E HA 0.536 4.887 4.350 0.000 0.000 0.278 100 E C -1.480 175.027 176.600 -0.155 0.000 0.976 100 E CA -1.082 55.345 56.400 0.045 0.000 0.793 100 E CB 1.230 30.934 29.700 0.006 0.000 1.311 100 E HN -0.080 nan 8.360 nan 0.000 0.460 101 A N 0.859 123.461 122.820 -0.364 0.000 2.440 101 A HA 0.485 4.806 4.320 0.000 0.000 0.251 101 A C 0.261 177.372 177.584 -0.789 0.000 1.089 101 A CA -0.140 51.311 52.037 -0.976 0.000 0.779 101 A CB 0.102 18.738 19.000 -0.607 0.000 1.022 101 A HN 0.757 nan 8.150 nan 0.000 0.492 102 V N 0.295 119.594 119.914 -1.026 0.000 2.925 102 V HA 0.796 4.916 4.120 0.000 0.000 0.311 102 V C -2.752 173.214 176.094 -0.213 0.000 1.104 102 V CA -2.131 59.853 62.300 -0.527 0.000 0.954 102 V CB 1.744 33.147 31.823 -0.700 0.000 1.022 102 V HN 0.828 nan 8.190 nan 0.000 0.427 103 P HA 0.217 nan 4.420 nan 0.000 0.269 103 P C -0.683 176.627 177.300 0.018 0.000 1.215 103 P CA 0.081 63.163 63.100 -0.030 0.000 0.780 103 P CB 0.534 32.197 31.700 -0.062 0.000 0.898 104 D N 2.102 122.450 120.400 -0.088 0.000 2.378 104 D HA 0.123 4.763 4.640 0.000 0.000 0.238 104 D C -1.695 174.253 176.300 -0.586 0.000 1.180 104 D CA -0.643 53.104 54.000 -0.420 0.000 0.895 104 D CB -0.473 40.061 40.800 -0.443 0.000 1.192 104 D HN 0.358 nan 8.370 nan 0.000 0.438 105 P HA 0.027 nan 4.420 nan 0.000 0.277 105 P C 0.440 177.233 177.300 -0.845 0.000 1.240 105 P CA -0.356 62.111 63.100 -1.054 0.000 0.798 105 P CB 0.403 30.811 31.700 -2.154 0.000 0.979 106 Y N 0.825 120.823 120.300 -0.503 0.000 2.403 106 Y HA -0.076 4.474 4.550 0.000 0.000 0.291 106 Y C 1.636 177.411 175.900 -0.208 0.000 1.143 106 Y CA 0.332 58.270 58.100 -0.270 0.000 1.257 106 Y CB -1.238 37.166 38.460 -0.093 0.000 0.984 106 Y HN 0.419 nan 8.280 nan 0.000 0.550 107 W N 3.335 124.183 121.300 -0.753 0.000 3.400 107 W HA 0.274 4.934 4.660 0.000 0.000 0.347 107 W C 1.176 177.383 176.519 -0.521 0.000 1.218 107 W CA 0.069 57.054 57.345 -0.600 0.000 1.837 107 W CB -0.526 28.555 29.460 -0.632 0.000 1.067 107 W HN 0.287 nan 8.180 nan 0.000 0.701 108 K N 0.937 120.818 120.400 -0.864 0.000 2.152 108 K HA -0.194 4.126 4.320 0.000 0.000 0.206 108 K C 0.810 177.089 176.600 -0.534 0.000 1.048 108 K CA 1.892 57.452 56.287 -1.211 0.000 0.933 108 K CB -0.384 31.193 32.500 -1.538 0.000 0.721 108 K HN -0.097 nan 8.250 nan 0.000 0.447 109 D N -0.099 120.116 120.400 -0.307 0.000 2.340 109 D HA 0.141 4.781 4.640 0.000 0.000 0.217 109 D C 1.303 177.532 176.300 -0.118 0.000 1.081 109 D CA 0.336 54.244 54.000 -0.153 0.000 0.842 109 D CB 0.359 41.092 40.800 -0.112 0.000 0.934 109 D HN 0.363 nan 8.370 nan 0.000 0.511 110 M N 0.092 119.603 119.600 -0.148 0.000 2.552 110 M HA 0.028 4.508 4.480 0.000 0.000 0.264 110 M C 1.083 176.984 176.300 -0.664 0.000 1.159 110 M CA 0.330 55.460 55.300 -0.283 0.000 1.176 110 M CB 0.616 33.111 32.600 -0.175 0.000 1.327 110 M HN -0.200 nan 8.290 nan 0.000 0.481 111 V N 0.126 119.766 119.914 -0.458 0.000 3.264 111 V HA 0.288 4.408 4.120 0.000 0.000 0.304 111 V C 0.157 176.189 176.094 -0.103 0.000 1.086 111 V CA -1.195 60.843 62.300 -0.437 0.000 1.090 111 V CB 0.416 32.263 31.823 0.039 0.000 1.112 111 V HN 0.031 nan 8.190 nan 0.000 0.472 112 L N 2.566 123.814 121.223 0.043 0.000 2.326 112 L HA 0.519 4.859 4.340 0.000 0.000 0.278 112 L C 1.263 178.211 176.870 0.129 0.000 1.092 112 L CA 1.057 55.957 54.840 0.100 0.000 0.810 112 L CB -0.328 41.808 42.059 0.128 0.000 1.153 112 L HN 1.266 nan 8.230 nan 0.000 0.439 113 G N 3.149 112.022 108.800 0.121 0.000 2.372 113 G HA2 -0.328 3.633 3.960 0.000 0.000 0.290 113 G HA3 -0.328 3.633 3.960 0.000 0.000 0.290 113 G C -0.217 174.788 174.900 0.175 0.000 0.965 113 G CA 0.000 45.181 45.100 0.135 0.000 1.263 113 G HN 0.535 nan 8.290 nan 0.000 0.498 114 F N 2.057 122.026 119.950 0.032 0.000 2.412 114 F HA 0.715 5.242 4.527 0.000 0.000 0.348 114 F C 0.894 176.705 175.800 0.017 0.000 1.102 114 F CA -0.383 57.625 58.000 0.013 0.000 1.196 114 F CB 0.701 39.647 39.000 -0.091 0.000 1.144 114 F HN 0.691 nan 8.300 nan 0.000 0.541 115 R N 3.074 123.200 120.500 -0.623 0.000 2.712 115 R HA 0.552 4.892 4.340 0.000 0.000 0.272 115 R C -1.869 174.154 176.300 -0.462 0.000 1.032 115 R CA -1.405 54.477 56.100 -0.364 0.000 0.874 115 R CB 0.989 31.222 30.300 -0.112 0.000 1.256 115 R HN 0.375 nan 8.270 nan 0.000 0.468 116 K N 1.021 121.301 120.400 -0.201 0.000 2.098 116 K HA 0.408 4.729 4.320 0.000 0.000 0.261 116 K C -0.268 176.291 176.600 -0.068 0.000 0.987 116 K CA -0.560 55.664 56.287 -0.104 0.000 0.916 116 K CB 0.830 33.293 32.500 -0.062 0.000 1.039 116 K HN 0.394 nan 8.250 nan 0.000 0.455 117 L N 1.878 123.072 121.223 -0.048 0.000 2.461 117 L HA 0.158 4.498 4.340 0.000 0.000 0.272 117 L C 0.672 177.543 176.870 0.001 0.000 1.197 117 L CA -0.216 54.643 54.840 0.031 0.000 0.836 117 L CB 0.481 42.611 42.059 0.118 0.000 1.105 117 L HN 0.788 nan 8.230 nan 0.000 0.477 118 T N -1.293 113.276 114.554 0.025 0.000 2.918 118 T HA 0.275 4.626 4.350 0.000 0.000 0.283 118 T C -1.638 173.084 174.700 0.036 0.000 1.001 118 T CA -1.857 60.253 62.100 0.016 0.000 1.041 118 T CB 1.446 70.315 68.868 0.002 0.000 1.028 118 T HN 0.428 nan 8.240 nan 0.000 0.511 119 P HA -0.243 nan 4.420 nan 0.000 0.216 119 P C 1.398 178.715 177.300 0.027 0.000 1.150 119 P CA 1.386 64.510 63.100 0.040 0.000 0.843 119 P CB -0.002 31.718 31.700 0.033 0.000 0.787 120 R N 0.407 120.913 120.500 0.010 0.000 2.148 120 R HA -0.018 4.322 4.340 0.000 0.000 0.223 120 R C 1.884 178.171 176.300 -0.022 0.000 1.088 120 R CA 1.086 57.179 56.100 -0.010 0.000 0.985 120 R CB -0.901 29.388 30.300 -0.017 0.000 0.880 120 R HN 0.206 nan 8.270 nan 0.000 0.451 121 E N 1.215 121.422 120.200 0.012 0.000 2.158 121 E HA -0.014 4.336 4.350 0.000 0.000 0.191 121 E C 1.946 178.576 176.600 0.051 0.000 0.982 121 E CA 0.645 57.066 56.400 0.035 0.000 0.823 121 E CB 0.016 29.798 29.700 0.137 0.000 0.766 121 E HN 0.315 nan 8.360 nan 0.000 0.468 122 L N 1.298 122.588 121.223 0.113 0.000 2.376 122 L HA -0.118 4.222 4.340 0.000 0.000 0.219 122 L C 1.632 178.541 176.870 0.065 0.000 1.133 122 L CA 0.488 55.443 54.840 0.191 0.000 0.816 122 L CB -0.080 42.082 42.059 0.171 0.000 0.933 122 L HN 0.036 nan 8.230 nan 0.000 0.449 123 D N -0.048 120.332 120.400 -0.033 0.000 2.350 123 D HA -0.106 4.534 4.640 0.000 0.000 0.216 123 D C 2.085 178.269 176.300 -0.193 0.000 0.968 123 D CA 0.992 54.947 54.000 -0.075 0.000 0.894 123 D CB 0.185 40.945 40.800 -0.066 0.000 0.909 123 D HN 0.416 nan 8.370 nan 0.000 0.520 124 M N -0.738 118.615 119.600 -0.411 0.000 2.506 124 M HA 0.011 4.491 4.480 0.000 0.000 0.260 124 M C -0.169 175.583 176.300 -0.912 0.000 1.104 124 M CA 0.627 55.468 55.300 -0.766 0.000 1.112 124 M CB 0.352 32.227 32.600 -1.207 0.000 1.401 124 M HN -0.145 nan 8.290 nan 0.000 0.473 125 F N 0.227 120.169 119.950 -0.014 0.000 2.686 125 F HA 0.340 4.867 4.527 0.000 0.000 0.365 125 F C -1.757 174.103 175.800 0.100 0.000 1.196 125 F CA -2.570 55.467 58.000 0.061 0.000 1.198 125 F CB -0.035 39.011 39.000 0.077 0.000 1.454 125 F HN -0.135 nan 8.300 nan 0.000 0.539 126 P HA -0.173 nan 4.420 nan 0.000 0.219 126 P C 0.471 177.793 177.300 0.037 0.000 1.146 126 P CA 1.492 64.635 63.100 0.071 0.000 0.808 126 P CB 0.430 32.143 31.700 0.021 0.000 0.779 127 D N -1.749 118.659 120.400 0.014 0.000 2.355 127 D HA -0.013 4.627 4.640 0.000 0.000 0.218 127 D C 0.147 176.079 176.300 -0.614 0.000 1.004 127 D CA 0.786 54.601 54.000 -0.308 0.000 0.880 127 D CB -0.051 40.477 40.800 -0.452 0.000 0.911 127 D HN 0.316 nan 8.370 nan 0.000 0.528 128 Y N -0.237 120.124 120.300 0.102 0.000 2.512 128 Y HA 0.297 4.847 4.550 0.000 0.000 0.348 128 Y C 1.181 177.160 175.900 0.130 0.000 0.990 128 Y CA -1.130 57.035 58.100 0.108 0.000 1.033 128 Y CB 1.490 39.999 38.460 0.082 0.000 1.259 128 Y HN -0.272 nan 8.280 nan 0.000 0.461 129 R N 0.714 121.383 120.500 0.282 0.000 2.596 129 R HA 0.305 4.645 4.340 0.000 0.000 0.369 129 R C -1.425 175.055 176.300 0.301 0.000 1.042 129 R CA -0.079 56.160 56.100 0.232 0.000 1.120 129 R CB 0.433 30.830 30.300 0.162 0.000 1.353 129 R HN 0.706 nan 8.270 nan 0.000 0.564 130 Y N -0.615 119.792 120.300 0.178 0.000 2.581 130 Y HA 0.559 5.110 4.550 0.000 0.000 0.337 130 Y C -0.748 175.228 175.900 0.127 0.000 1.108 130 Y CA 0.022 58.198 58.100 0.127 0.000 1.033 130 Y CB 2.383 40.888 38.460 0.074 0.000 1.318 130 Y HN 0.252 nan 8.280 nan 0.000 0.459 131 G N 1.627 110.133 108.800 -0.490 0.000 2.328 131 G HA2 0.375 4.336 3.960 0.000 0.000 0.295 131 G HA3 0.375 4.336 3.960 0.000 0.000 0.295 131 G C -2.456 172.260 174.900 -0.307 0.000 1.413 131 G CA -0.963 43.968 45.100 -0.282 0.000 0.817 131 G HN 0.496 nan 8.290 nan 0.000 0.546 132 W N -0.925 120.395 121.300 0.034 0.000 2.902 132 W HA 0.802 5.462 4.660 0.000 0.000 0.346 132 W C -1.264 175.212 176.519 -0.073 0.000 1.139 132 W CA -1.612 55.639 57.345 -0.156 0.000 1.139 132 W CB 1.793 31.161 29.460 -0.153 0.000 1.439 132 W HN 0.512 nan 8.180 nan 0.000 0.558 133 F N 3.109 122.984 119.950 -0.125 0.000 2.569 133 F HA 0.505 5.032 4.527 0.000 0.000 0.312 133 F C -0.527 175.165 175.800 -0.180 0.000 1.109 133 F CA -0.505 57.348 58.000 -0.244 0.000 0.919 133 F CB 1.319 40.124 39.000 -0.326 0.000 1.211 133 F HN 0.398 nan 8.300 nan 0.000 0.446 134 N N 2.136 120.460 118.700 -0.627 0.000 3.185 134 N HA 0.250 4.990 4.740 0.000 0.000 0.238 134 N C -2.090 173.261 175.510 -0.264 0.000 1.451 134 N CA -0.737 52.218 53.050 -0.159 0.000 0.888 134 N CB 2.046 40.700 38.487 0.278 0.000 1.413 134 N HN 0.429 nan 8.380 nan 0.000 0.511 135 T N 0.549 115.108 114.554 0.008 0.000 2.794 135 T HA 0.564 4.914 4.350 0.000 0.000 0.280 135 T C -0.292 174.533 174.700 0.209 0.000 0.987 135 T CA -0.230 61.913 62.100 0.071 0.000 0.993 135 T CB 1.336 70.260 68.868 0.094 0.000 0.939 135 T HN 0.574 nan 8.240 nan 0.000 0.449 136 S N 1.924 117.785 115.700 0.269 0.000 2.971 136 S HA 0.840 5.310 4.470 0.000 0.000 0.320 136 S C -1.507 173.204 174.600 0.185 0.000 1.111 136 S CA -0.744 57.645 58.200 0.317 0.000 0.870 136 S CB 0.626 64.005 63.200 0.297 0.000 1.331 136 S HN 0.549 nan 8.310 nan 0.000 0.635 137 L N 1.678 122.978 121.223 0.129 0.000 2.341 137 L HA 0.645 4.985 4.340 0.000 0.000 0.267 137 L C -1.038 175.817 176.870 -0.025 0.000 1.009 137 L CA -0.907 53.909 54.840 -0.040 0.000 0.819 137 L CB 1.675 43.583 42.059 -0.251 0.000 1.323 137 L HN 0.468 nan 8.230 nan 0.000 0.425 138 I N 3.012 123.536 120.570 -0.076 0.000 2.354 138 I HA 0.317 4.488 4.170 0.000 0.000 0.292 138 I C -0.668 175.361 176.117 -0.146 0.000 0.989 138 I CA -0.378 60.868 61.300 -0.090 0.000 1.188 138 I CB 1.745 39.703 38.000 -0.070 0.000 1.342 138 I HN 0.344 nan 8.210 nan 0.000 0.457 139 L N 6.676 127.803 121.223 -0.159 0.000 2.433 139 L HA 0.391 4.732 4.340 0.000 0.000 0.256 139 L C -0.008 176.749 176.870 -0.189 0.000 1.063 139 L CA -0.529 54.163 54.840 -0.248 0.000 0.922 139 L CB 0.836 42.700 42.059 -0.324 0.000 1.238 139 L HN 0.478 nan 8.230 nan 0.000 0.466 140 E N 1.932 122.045 120.200 -0.144 0.000 2.491 140 E HA 0.185 4.536 4.350 0.000 0.000 0.250 140 E C 1.384 177.950 176.600 -0.056 0.000 1.061 140 E CA 1.076 57.421 56.400 -0.091 0.000 0.942 140 E CB 0.908 30.563 29.700 -0.074 0.000 0.957 140 E HN 0.720 nan 8.360 nan 0.000 0.480 141 G N 4.765 113.534 108.800 -0.053 0.000 2.514 141 G HA2 -0.379 3.581 3.960 0.000 0.000 0.217 141 G HA3 -0.379 3.581 3.960 0.000 0.000 0.217 141 G C 1.482 176.392 174.900 0.018 0.000 1.198 141 G CA 1.034 46.129 45.100 -0.009 0.000 0.780 141 G HN 0.631 nan 8.290 nan 0.000 0.565 142 R N 0.209 120.688 120.500 -0.035 0.000 2.096 142 R HA -0.127 4.213 4.340 0.000 0.000 0.240 142 R C 2.499 178.795 176.300 -0.007 0.000 1.139 142 R CA 1.997 58.067 56.100 -0.050 0.000 0.952 142 R CB -0.253 29.988 30.300 -0.098 0.000 0.854 142 R HN 0.264 nan 8.270 nan 0.000 0.436 143 K N -0.497 119.909 120.400 0.009 0.000 2.026 143 K HA -0.185 4.135 4.320 0.000 0.000 0.208 143 K C 1.901 178.583 176.600 0.136 0.000 1.048 143 K CA 1.569 57.880 56.287 0.041 0.000 0.929 143 K CB -0.694 31.807 32.500 0.002 0.000 0.713 143 K HN 0.256 nan 8.250 nan 0.000 0.439 144 Y N 0.236 120.517 120.300 -0.032 0.000 2.181 144 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 144 Y C 1.689 177.646 175.900 0.094 0.000 1.146 144 Y CA 1.213 59.318 58.100 0.008 0.000 1.164 144 Y CB -0.379 38.032 38.460 -0.082 0.000 0.982 144 Y HN 0.017 nan 8.280 nan 0.000 0.515 145 L N 0.332 121.589 121.223 0.057 0.000 2.046 145 L HA -0.237 4.104 4.340 0.000 0.000 0.208 145 L C 2.408 179.255 176.870 -0.038 0.000 1.077 145 L CA 1.827 56.645 54.840 -0.036 0.000 0.747 145 L CB -1.040 41.012 42.059 -0.011 0.000 0.896 145 L HN 0.289 nan 8.230 nan 0.000 0.432 146 Q N -1.753 118.046 119.800 -0.001 0.000 2.050 146 Q HA -0.273 4.068 4.340 0.000 0.000 0.202 146 Q C 2.075 178.077 176.000 0.003 0.000 0.980 146 Q CA 1.845 57.633 55.803 -0.024 0.000 0.840 146 Q CB -0.531 28.206 28.738 -0.003 0.000 0.898 146 Q HN 0.665 nan 8.270 nan 0.000 0.424 147 W N 1.745 122.981 121.300 -0.107 0.000 2.332 147 W HA -0.243 4.417 4.660 0.000 0.000 0.321 147 W C 1.604 178.040 176.519 -0.139 0.000 1.219 147 W CA 1.334 58.619 57.345 -0.100 0.000 1.277 147 W CB -0.437 28.989 29.460 -0.056 0.000 1.161 147 W HN 0.149 nan 8.180 nan 0.000 0.476 148 L N 0.714 121.843 121.223 -0.158 0.000 2.012 148 L HA -0.287 4.053 4.340 0.000 0.000 0.210 148 L C 2.576 179.326 176.870 -0.199 0.000 1.073 148 L CA 2.194 56.881 54.840 -0.255 0.000 0.748 148 L CB -1.396 40.516 42.059 -0.245 0.000 0.891 148 L HN -0.040 nan 8.230 nan 0.000 0.431 149 T N -0.657 113.801 114.554 -0.159 0.000 2.665 149 T HA -0.233 4.117 4.350 0.000 0.000 0.268 149 T C 1.715 176.283 174.700 -0.219 0.000 1.035 149 T CA 1.707 63.690 62.100 -0.196 0.000 1.151 149 T CB -0.248 68.415 68.868 -0.341 0.000 0.862 149 T HN 0.428 nan 8.240 nan 0.000 0.438 150 E N 0.450 120.488 120.200 -0.270 0.000 2.077 150 E HA -0.129 4.221 4.350 0.000 0.000 0.193 150 E C 2.660 179.074 176.600 -0.309 0.000 0.989 150 E CA 0.706 56.938 56.400 -0.280 0.000 0.800 150 E CB -0.024 29.494 29.700 -0.303 0.000 0.746 150 E HN 0.217 nan 8.360 nan 0.000 0.452 151 R N 0.429 120.674 120.500 -0.425 0.000 2.066 151 R HA -0.075 4.265 4.340 0.000 0.000 0.232 151 R C 2.307 178.456 176.300 -0.253 0.000 1.131 151 R CA 0.777 56.639 56.100 -0.396 0.000 0.955 151 R CB -0.821 29.197 30.300 -0.471 0.000 0.851 151 R HN 0.201 nan 8.270 nan 0.000 0.432 152 L N 0.779 121.911 121.223 -0.152 0.000 2.083 152 L HA -0.110 4.231 4.340 0.000 0.000 0.209 152 L C 2.196 179.060 176.870 -0.010 0.000 1.083 152 L CA 1.784 56.587 54.840 -0.063 0.000 0.752 152 L CB -1.500 40.654 42.059 0.158 0.000 0.899 152 L HN 0.197 nan 8.230 nan 0.000 0.433 153 T N 0.148 114.730 114.554 0.046 0.000 2.674 153 T HA -0.196 4.154 4.350 0.000 0.000 0.265 153 T C 1.543 176.211 174.700 -0.053 0.000 1.039 153 T CA 1.555 63.678 62.100 0.039 0.000 1.150 153 T CB -0.164 68.678 68.868 -0.044 0.000 0.864 153 T HN 0.571 nan 8.240 nan 0.000 0.427 154 E N 0.554 120.687 120.200 -0.113 0.000 2.516 154 E HA -0.042 4.308 4.350 0.000 0.000 0.199 154 E C 1.912 178.431 176.600 -0.135 0.000 1.069 154 E CA 0.356 56.687 56.400 -0.116 0.000 0.876 154 E CB 0.013 29.632 29.700 -0.135 0.000 0.843 154 E HN 0.139 nan 8.360 nan 0.000 0.530 155 R N 0.083 120.467 120.500 -0.192 0.000 2.300 155 R HA 0.088 4.428 4.340 0.000 0.000 0.199 155 R C 1.114 177.342 176.300 -0.119 0.000 0.920 155 R CA 0.779 56.691 56.100 -0.313 0.000 1.046 155 R CB 0.565 30.437 30.300 -0.714 0.000 0.984 155 R HN 0.457 nan 8.270 nan 0.000 0.493 156 G N 0.567 109.336 108.800 -0.051 0.000 2.141 156 G HA2 -0.229 3.731 3.960 0.000 0.000 0.231 156 G HA3 -0.229 3.731 3.960 0.000 0.000 0.231 156 G C 0.029 174.942 174.900 0.022 0.000 0.984 156 G CA 0.123 45.236 45.100 0.020 0.000 0.660 156 G HN 0.118 nan 8.290 nan 0.000 0.525 157 V N 1.569 121.467 119.914 -0.027 0.000 2.546 157 V HA 0.503 4.623 4.120 0.000 0.000 0.284 157 V C 0.420 176.434 176.094 -0.134 0.000 1.050 157 V CA -0.396 61.845 62.300 -0.099 0.000 0.981 157 V CB 1.639 33.344 31.823 -0.198 0.000 0.990 157 V HN 0.209 nan 8.190 nan 0.000 0.474 158 K N 3.762 124.047 120.400 -0.190 0.000 2.182 158 K HA 0.561 4.881 4.320 0.000 0.000 0.262 158 K C -1.197 175.136 176.600 -0.445 0.000 0.957 158 K CA -0.332 55.817 56.287 -0.230 0.000 0.842 158 K CB 1.892 34.288 32.500 -0.172 0.000 1.099 158 K HN 0.411 nan 8.250 nan 0.000 0.438 159 F N 2.258 121.973 119.950 -0.392 0.000 2.458 159 F HA 0.438 4.965 4.527 0.000 0.000 0.336 159 F C -0.200 175.366 175.800 -0.389 0.000 1.114 159 F CA -0.741 57.152 58.000 -0.178 0.000 0.987 159 F CB 0.843 39.759 39.000 -0.139 0.000 1.130 159 F HN 0.285 nan 8.300 nan 0.000 0.458 160 F N 3.886 124.120 119.950 0.473 0.000 2.493 160 F HA 0.354 4.881 4.527 0.000 0.000 0.329 160 F C -0.372 175.708 175.800 0.465 0.000 1.126 160 F CA -0.948 57.285 58.000 0.389 0.000 0.937 160 F CB 1.542 40.803 39.000 0.436 0.000 1.146 160 F HN 0.203 nan 8.300 nan 0.000 0.442 161 L N 6.510 128.016 121.223 0.472 0.000 2.385 161 L HA 0.498 4.839 4.340 0.000 0.000 0.285 161 L C -0.404 176.605 176.870 0.232 0.000 1.125 161 L CA 0.150 55.265 54.840 0.458 0.000 0.890 161 L CB -0.547 41.680 42.059 0.280 0.000 1.251 161 L HN 0.975 nan 8.230 nan 0.000 0.445 162 R N 3.286 123.882 120.500 0.160 0.000 2.629 162 R HA 0.426 4.766 4.340 0.000 0.000 0.266 162 R C -1.598 174.675 176.300 -0.045 0.000 1.051 162 R CA -0.969 55.127 56.100 -0.007 0.000 0.895 162 R CB 1.340 31.544 30.300 -0.160 0.000 1.246 162 R HN 0.367 nan 8.270 nan 0.000 0.459 163 K N 2.606 122.957 120.400 -0.081 0.000 2.264 163 K HA 0.266 4.586 4.320 0.000 0.000 0.277 163 K C -0.810 175.728 176.600 -0.103 0.000 1.067 163 K CA -0.704 55.527 56.287 -0.093 0.000 0.900 163 K CB 1.517 33.954 32.500 -0.105 0.000 1.124 163 K HN 0.483 nan 8.250 nan 0.000 0.469 164 V N 5.920 125.787 119.914 -0.080 0.000 2.409 164 V HA -0.035 4.085 4.120 0.000 0.000 0.270 164 V C 1.084 177.114 176.094 -0.107 0.000 1.019 164 V CA 0.242 62.498 62.300 -0.074 0.000 1.066 164 V CB 0.610 32.440 31.823 0.012 0.000 1.021 164 V HN 0.859 nan 8.190 nan 0.000 0.476 165 E N 2.996 123.128 120.200 -0.113 0.000 2.268 165 E HA -0.030 4.320 4.350 0.000 0.000 0.195 165 E C 0.805 177.315 176.600 -0.150 0.000 0.995 165 E CA 0.885 57.213 56.400 -0.120 0.000 0.836 165 E CB 0.199 29.837 29.700 -0.103 0.000 0.763 165 E HN 0.832 nan 8.360 nan 0.000 0.491 166 S N -1.654 113.949 115.700 -0.162 0.000 2.595 166 S HA 0.288 4.758 4.470 0.000 0.000 0.270 166 S C 0.129 174.651 174.600 -0.131 0.000 1.145 166 S CA -0.782 57.291 58.200 -0.212 0.000 0.825 166 S CB -0.038 63.080 63.200 -0.136 0.000 1.107 166 S HN -0.133 nan 8.310 nan 0.000 0.461 167 F N 1.231 121.216 119.950 0.058 0.000 2.186 167 F HA 0.143 4.670 4.527 0.000 0.000 0.299 167 F C 2.646 178.427 175.800 -0.033 0.000 1.090 167 F CA 1.431 59.492 58.000 0.102 0.000 1.307 167 F CB -0.650 38.503 39.000 0.255 0.000 1.019 167 F HN 0.926 nan 8.300 nan 0.000 0.489 168 E N 0.965 121.084 120.200 -0.134 0.000 2.049 168 E HA -0.311 4.040 4.350 0.000 0.000 0.198 168 E C 2.130 178.525 176.600 -0.342 0.000 1.007 168 E CA 2.043 57.992 56.400 -0.752 0.000 0.809 168 E CB -0.182 28.952 29.700 -0.943 0.000 0.749 168 E HN 0.651 nan 8.360 nan 0.000 0.450 169 E N -0.094 119.992 120.200 -0.190 0.000 2.097 169 E HA -0.206 4.144 4.350 0.000 0.000 0.196 169 E C 2.177 178.746 176.600 -0.052 0.000 1.000 169 E CA 1.679 58.009 56.400 -0.117 0.000 0.804 169 E CB -0.371 29.270 29.700 -0.099 0.000 0.740 169 E HN 0.165 nan 8.360 nan 0.000 0.454 170 V N 1.649 121.573 119.914 0.016 0.000 2.358 170 V HA -0.248 3.872 4.120 0.000 0.000 0.246 170 V C 2.606 178.750 176.094 0.082 0.000 1.047 170 V CA 1.772 64.134 62.300 0.103 0.000 1.035 170 V CB -0.735 31.213 31.823 0.209 0.000 0.658 170 V HN 0.504 nan 8.190 nan 0.000 0.452 171 A N 0.395 123.259 122.820 0.074 0.000 1.865 171 A HA -0.242 4.078 4.320 0.000 0.000 0.217 171 A C 2.342 179.950 177.584 0.041 0.000 1.191 171 A CA 1.932 54.028 52.037 0.098 0.000 0.623 171 A CB -0.524 18.596 19.000 0.200 0.000 0.826 171 A HN 0.530 nan 8.150 nan 0.000 0.444 172 R N -0.776 119.708 120.500 -0.027 0.000 2.193 172 R HA -0.073 4.267 4.340 0.000 0.000 0.229 172 R C 2.004 178.297 176.300 -0.011 0.000 1.110 172 R CA 0.804 56.887 56.100 -0.029 0.000 0.988 172 R CB -0.517 29.739 30.300 -0.072 0.000 0.871 172 R HN 0.510 nan 8.270 nan 0.000 0.458 173 G N 0.108 108.907 108.800 -0.002 0.000 2.776 173 G HA2 0.082 4.042 3.960 0.000 0.000 0.209 173 G HA3 0.082 4.042 3.960 0.000 0.000 0.209 173 G C 0.782 175.691 174.900 0.016 0.000 1.145 173 G CA 0.439 45.542 45.100 0.006 0.000 0.791 173 G HN 0.469 nan 8.290 nan 0.000 0.530 174 G N -1.501 107.311 108.800 0.020 0.000 2.165 174 G HA2 0.179 4.139 3.960 0.000 0.000 0.226 174 G HA3 0.179 4.139 3.960 0.000 0.000 0.226 174 G C 0.211 175.123 174.900 0.020 0.000 1.035 174 G CA 0.034 45.145 45.100 0.018 0.000 0.744 174 G HN 1.326 nan 8.290 nan 0.000 0.501 175 A N -0.145 122.695 122.820 0.033 0.000 2.294 175 A HA 0.677 4.997 4.320 0.000 0.000 0.316 175 A C 0.862 178.463 177.584 0.028 0.000 1.359 175 A CA 0.485 52.538 52.037 0.027 0.000 0.956 175 A CB 0.390 19.416 19.000 0.044 0.000 1.155 175 A HN 0.261 nan 8.150 nan 0.000 0.544 176 D N 1.103 121.511 120.400 0.012 0.000 2.123 176 D HA 0.057 4.697 4.640 0.000 0.000 0.200 176 D C 0.149 176.444 176.300 -0.009 0.000 0.976 176 D CA 1.443 55.442 54.000 -0.002 0.000 0.831 176 D CB 0.149 40.939 40.800 -0.018 0.000 0.974 176 D HN 0.316 nan 8.370 nan 0.000 0.469 177 V N 1.084 121.005 119.914 0.011 0.000 2.638 177 V HA 0.362 4.483 4.120 0.000 0.000 0.306 177 V C -0.715 175.386 176.094 0.011 0.000 1.052 177 V CA -0.739 61.571 62.300 0.017 0.000 0.885 177 V CB 2.280 34.161 31.823 0.098 0.000 0.999 177 V HN 0.002 nan 8.190 nan 0.000 0.424 178 I N 5.479 126.032 120.570 -0.029 0.000 2.389 178 I HA 0.470 4.640 4.170 0.000 0.000 0.288 178 I C -0.738 175.341 176.117 -0.063 0.000 0.999 178 I CA -0.582 60.698 61.300 -0.034 0.000 1.129 178 I CB 1.767 39.748 38.000 -0.033 0.000 1.288 178 I HN 0.332 nan 8.210 nan 0.000 0.444 179 I N 5.463 126.020 120.570 -0.023 0.000 2.304 179 I HA 0.174 4.344 4.170 0.000 0.000 0.291 179 I C 0.175 176.325 176.117 0.055 0.000 1.018 179 I CA -0.120 61.172 61.300 -0.013 0.000 1.260 179 I CB 0.896 38.886 38.000 -0.017 0.000 1.390 179 I HN 0.682 nan 8.210 nan 0.000 0.475 180 N N 6.536 125.287 118.700 0.085 0.000 2.558 180 N HA 0.188 4.928 4.740 0.000 0.000 0.233 180 N C -0.656 175.056 175.510 0.336 0.000 1.038 180 N CA -0.337 52.870 53.050 0.262 0.000 0.934 180 N CB 0.691 39.404 38.487 0.376 0.000 1.175 180 N HN 0.603 nan 8.380 nan 0.000 0.512 181 C N 2.676 122.132 119.300 0.260 0.000 2.667 181 C HA 0.158 4.618 4.460 0.000 0.000 0.261 181 C C 1.752 176.882 174.990 0.235 0.000 1.590 181 C CA -0.583 58.592 59.018 0.262 0.000 1.668 181 C CB -1.417 26.426 27.740 0.173 0.000 2.962 181 C HN 0.733 nan 8.230 nan 0.000 0.525 182 T N -1.773 112.912 114.554 0.218 0.000 3.160 182 T HA 0.347 4.697 4.350 0.000 0.000 0.257 182 T C 1.515 176.382 174.700 0.277 0.000 1.147 182 T CA 0.820 63.042 62.100 0.203 0.000 1.064 182 T CB 0.066 69.021 68.868 0.145 0.000 0.949 182 T HN 0.945 nan 8.240 nan 0.000 0.526 183 G N 1.393 110.331 108.800 0.231 0.000 2.622 183 G HA2 -0.373 3.587 3.960 0.000 0.000 0.307 183 G HA3 -0.373 3.587 3.960 0.000 0.000 0.307 183 G C 0.931 175.846 174.900 0.026 0.000 1.226 183 G CA 0.378 45.601 45.100 0.205 0.000 0.997 183 G HN 0.702 nan 8.290 nan 0.000 0.551 184 V N 0.942 120.750 119.914 -0.176 0.000 3.078 184 V HA 0.059 4.179 4.120 0.000 0.000 0.265 184 V C 1.786 177.677 176.094 -0.339 0.000 1.122 184 V CA 2.325 64.379 62.300 -0.411 0.000 1.141 184 V CB -0.455 30.912 31.823 -0.761 0.000 0.735 184 V HN 0.581 nan 8.190 nan 0.000 0.498 185 W N -1.073 120.274 121.300 0.078 0.000 3.316 185 W HA 0.385 5.045 4.660 0.000 0.000 0.327 185 W C 2.053 178.518 176.519 -0.091 0.000 1.232 185 W CA 0.272 57.639 57.345 0.037 0.000 1.805 185 W CB -0.397 29.081 29.460 0.029 0.000 1.090 185 W HN 0.399 nan 8.180 nan 0.000 0.654 186 A N 0.860 123.635 122.820 -0.076 0.000 2.125 186 A HA -0.041 4.279 4.320 0.000 0.000 0.219 186 A C 2.328 179.811 177.584 -0.167 0.000 1.156 186 A CA 1.883 53.736 52.037 -0.307 0.000 0.671 186 A CB -1.003 17.274 19.000 -1.205 0.000 0.794 186 A HN 0.254 nan 8.150 nan 0.000 0.459 187 G N -0.511 108.246 108.800 -0.071 0.000 2.432 187 G HA2 -0.108 3.852 3.960 0.000 0.000 0.219 187 G HA3 -0.108 3.852 3.960 0.000 0.000 0.219 187 G C 1.446 176.337 174.900 -0.015 0.000 1.135 187 G CA 1.143 46.239 45.100 -0.005 0.000 0.767 187 G HN 0.321 nan 8.290 nan 0.000 0.550 188 V N 1.060 120.960 119.914 -0.024 0.000 2.343 188 V HA -0.132 3.988 4.120 0.000 0.000 0.247 188 V C 2.838 178.861 176.094 -0.118 0.000 1.051 188 V CA 1.498 63.764 62.300 -0.057 0.000 1.036 188 V CB -0.367 31.430 31.823 -0.043 0.000 0.654 188 V HN 0.374 nan 8.190 nan 0.000 0.451 189 L N -1.040 120.068 121.223 -0.192 0.000 2.217 189 L HA 0.042 4.382 4.340 0.000 0.000 0.211 189 L C 1.148 177.859 176.870 -0.265 0.000 1.107 189 L CA 0.863 55.431 54.840 -0.452 0.000 0.783 189 L CB -0.108 41.424 42.059 -0.878 0.000 0.919 189 L HN 0.427 nan 8.230 nan 0.000 0.442 190 Q N -0.153 119.636 119.800 -0.019 0.000 2.476 190 Q HA 0.286 4.626 4.340 0.000 0.000 0.236 190 Q C -2.669 173.384 176.000 0.089 0.000 0.844 190 Q CA -1.531 54.350 55.803 0.131 0.000 0.972 190 Q CB 2.137 31.088 28.738 0.355 0.000 1.498 190 Q HN -0.197 nan 8.270 nan 0.000 0.454 191 P HA -0.015 nan 4.420 nan 0.000 0.260 191 P C -1.130 176.216 177.300 0.075 0.000 1.172 191 P CA 0.620 63.754 63.100 0.057 0.000 0.760 191 P CB 0.403 32.133 31.700 0.050 0.000 0.773 192 D N 4.102 124.550 120.400 0.079 0.000 2.386 192 D HA 0.153 4.793 4.640 0.000 0.000 0.247 192 D C -1.605 174.748 176.300 0.089 0.000 1.336 192 D CA -1.964 52.096 54.000 0.101 0.000 0.976 192 D CB 1.159 42.058 40.800 0.166 0.000 1.257 192 D HN 0.130 nan 8.370 nan 0.000 0.570 193 P HA -0.047 nan 4.420 nan 0.000 0.221 193 P C 1.500 178.841 177.300 0.067 0.000 1.150 193 P CA 0.341 63.480 63.100 0.065 0.000 0.800 193 P CB 0.720 32.451 31.700 0.051 0.000 0.787 194 L N -1.387 119.879 121.223 0.070 0.000 2.478 194 L HA 0.040 4.380 4.340 0.000 0.000 0.223 194 L C 1.208 178.128 176.870 0.084 0.000 1.140 194 L CA -0.031 54.850 54.840 0.069 0.000 0.842 194 L CB -0.320 41.776 42.059 0.060 0.000 0.953 194 L HN 0.020 nan 8.230 nan 0.000 0.452 195 L N 1.569 122.851 121.223 0.100 0.000 2.262 195 L HA 0.286 4.627 4.340 0.000 0.000 0.288 195 L C -0.220 176.683 176.870 0.054 0.000 1.035 195 L CA 0.092 54.992 54.840 0.099 0.000 0.820 195 L CB 0.856 43.005 42.059 0.150 0.000 1.204 195 L HN 0.112 nan 8.230 nan 0.000 0.424 196 Q N 5.679 125.480 119.800 0.001 0.000 2.397 196 Q HA 0.667 5.007 4.340 0.000 0.000 0.275 196 Q C -2.918 172.941 176.000 -0.236 0.000 1.090 196 Q CA -2.222 53.528 55.803 -0.088 0.000 0.809 196 Q CB 2.287 31.006 28.738 -0.032 0.000 1.362 196 Q HN 0.358 nan 8.270 nan 0.000 0.431 197 P HA 0.147 nan 4.420 nan 0.000 0.278 197 P C -0.407 176.704 177.300 -0.315 0.000 1.238 197 P CA -0.135 62.593 63.100 -0.619 0.000 0.794 197 P CB 1.113 31.967 31.700 -1.409 0.000 0.955 198 G N 2.871 111.537 108.800 -0.222 0.000 3.986 198 G HA2 0.187 4.147 3.960 0.000 0.000 0.343 198 G HA3 0.187 4.147 3.960 0.000 0.000 0.343 198 G C 0.248 175.002 174.900 -0.244 0.000 1.413 198 G CA -0.516 44.445 45.100 -0.232 0.000 1.143 198 G HN 0.500 nan 8.290 nan 0.000 0.488 199 R N 0.949 121.430 120.500 -0.031 0.000 2.619 199 R HA 0.294 4.634 4.340 0.000 0.000 0.268 199 R C 0.119 176.366 176.300 -0.088 0.000 0.990 199 R CA 0.807 56.921 56.100 0.024 0.000 1.092 199 R CB 0.373 30.771 30.300 0.163 0.000 0.935 199 R HN 0.405 nan 8.270 nan 0.000 0.415 200 G N 2.604 111.319 108.800 -0.141 0.000 2.682 200 G HA2 0.264 4.224 3.960 0.000 0.000 0.300 200 G HA3 0.264 4.224 3.960 0.000 0.000 0.300 200 G C -1.838 173.024 174.900 -0.064 0.000 1.391 200 G CA -0.556 44.499 45.100 -0.074 0.000 0.990 200 G HN 0.596 nan 8.290 nan 0.000 0.501 201 Q N 0.486 120.278 119.800 -0.014 0.000 2.345 201 Q HA 0.781 5.122 4.340 0.000 0.000 0.268 201 Q C -0.597 175.405 176.000 0.003 0.000 1.054 201 Q CA -0.927 54.874 55.803 -0.004 0.000 0.835 201 Q CB 2.260 31.002 28.738 0.006 0.000 1.339 201 Q HN 0.740 nan 8.270 nan 0.000 0.447 202 I N -0.617 119.971 120.570 0.030 0.000 3.095 202 I HA 0.634 4.804 4.170 0.000 0.000 0.310 202 I C -1.367 174.771 176.117 0.036 0.000 1.196 202 I CA -1.272 60.047 61.300 0.031 0.000 0.985 202 I CB 2.290 40.351 38.000 0.101 0.000 1.250 202 I HN 0.538 nan 8.210 nan 0.000 0.446 203 I N 2.294 122.884 120.570 0.034 0.000 2.478 203 I HA 0.408 4.578 4.170 0.000 0.000 0.287 203 I C -0.688 175.479 176.117 0.084 0.000 1.042 203 I CA -0.633 60.690 61.300 0.039 0.000 1.067 203 I CB 2.058 40.103 38.000 0.076 0.000 1.233 203 I HN 0.515 nan 8.210 nan 0.000 0.431 204 K N 5.183 125.640 120.400 0.096 0.000 2.263 204 K HA 0.604 4.925 4.320 0.000 0.000 0.272 204 K C -1.021 175.635 176.600 0.093 0.000 1.033 204 K CA -0.431 55.929 56.287 0.122 0.000 0.884 204 K CB 2.427 35.051 32.500 0.206 0.000 1.107 204 K HN 0.301 nan 8.250 nan 0.000 0.460 205 V N 2.178 122.142 119.914 0.083 0.000 2.919 205 V HA 0.218 4.338 4.120 0.000 0.000 0.316 205 V C -1.248 174.857 176.094 0.019 0.000 1.077 205 V CA -0.742 61.609 62.300 0.086 0.000 0.977 205 V CB 2.243 34.166 31.823 0.167 0.000 1.039 205 V HN 0.741 nan 8.190 nan 0.000 0.441 206 D N 3.546 123.956 120.400 0.017 0.000 2.359 206 D HA 0.663 5.303 4.640 0.000 0.000 0.230 206 D C -0.261 175.954 176.300 -0.142 0.000 1.118 206 D CA 0.243 54.223 54.000 -0.033 0.000 0.844 206 D CB 1.213 42.025 40.800 0.020 0.000 1.059 206 D HN 0.821 nan 8.370 nan 0.000 0.493 207 A N 5.247 127.859 122.820 -0.347 0.000 3.307 207 A HA 0.310 4.630 4.320 0.000 0.000 0.289 207 A C -1.878 175.221 177.584 -0.808 0.000 1.138 207 A CA -0.775 50.684 52.037 -0.963 0.000 0.860 207 A CB 0.851 19.162 19.000 -1.148 0.000 1.318 207 A HN 0.497 nan 8.150 nan 0.000 0.551 208 P HA -0.193 nan 4.420 nan 0.000 0.220 208 P C 1.240 178.515 177.300 -0.041 0.000 1.144 208 P CA 1.524 64.552 63.100 -0.119 0.000 0.800 208 P CB -0.263 31.454 31.700 0.029 0.000 0.772 209 W N 0.243 121.568 121.300 0.042 0.000 2.525 209 W HA 0.103 4.763 4.660 0.000 0.000 0.259 209 W C 0.518 177.066 176.519 0.049 0.000 1.253 209 W CA -0.214 57.155 57.345 0.040 0.000 1.262 209 W CB -1.549 27.932 29.460 0.034 0.000 1.122 209 W HN -0.266 nan 8.180 nan 0.000 0.607 210 L N 2.883 123.942 121.223 -0.274 0.000 2.295 210 L HA 0.224 4.564 4.340 0.000 0.000 0.288 210 L C 0.942 177.807 176.870 -0.008 0.000 1.079 210 L CA -0.238 54.542 54.840 -0.101 0.000 0.830 210 L CB 0.788 42.715 42.059 -0.220 0.000 1.200 210 L HN -0.136 nan 8.230 nan 0.000 0.438 211 K N 0.852 121.297 120.400 0.076 0.000 2.334 211 K HA 0.145 4.465 4.320 0.000 0.000 0.195 211 K C 0.199 176.862 176.600 0.105 0.000 1.045 211 K CA 0.325 56.662 56.287 0.084 0.000 1.004 211 K CB 0.269 32.828 32.500 0.099 0.000 0.837 211 K HN 0.415 nan 8.250 nan 0.000 0.510 212 N N 0.558 119.339 118.700 0.134 0.000 2.430 212 N HA 0.228 4.969 4.740 0.000 0.000 0.298 212 N C -0.794 174.809 175.510 0.154 0.000 1.130 212 N CA -0.616 52.510 53.050 0.125 0.000 0.894 212 N CB 1.121 39.752 38.487 0.240 0.000 1.209 212 N HN -0.061 nan 8.380 nan 0.000 0.503 213 F N -0.061 119.948 119.950 0.099 0.000 2.399 213 F HA 0.719 5.246 4.527 0.000 0.000 0.334 213 F C -0.404 175.471 175.800 0.126 0.000 1.097 213 F CA -0.980 57.065 58.000 0.074 0.000 1.076 213 F CB 0.431 39.441 39.000 0.017 0.000 1.162 213 F HN 0.224 nan 8.300 nan 0.000 0.495 214 I N 5.172 125.941 120.570 0.331 0.000 2.447 214 I HA 0.421 4.592 4.170 0.000 0.000 0.287 214 I C -0.879 175.343 176.117 0.174 0.000 1.023 214 I CA -0.551 60.850 61.300 0.169 0.000 1.083 214 I CB 1.926 39.943 38.000 0.028 0.000 1.245 214 I HN 0.597 nan 8.210 nan 0.000 0.434 215 I N 5.239 125.880 120.570 0.118 0.000 2.418 215 I HA 0.313 4.483 4.170 0.000 0.000 0.287 215 I C 0.199 176.132 176.117 -0.307 0.000 1.008 215 I CA -0.487 60.814 61.300 0.001 0.000 1.104 215 I CB 2.256 40.310 38.000 0.089 0.000 1.264 215 I HN 0.589 nan 8.210 nan 0.000 0.438 216 T N 1.982 116.308 114.554 -0.379 0.000 2.928 216 T HA 0.467 4.817 4.350 0.000 0.000 0.284 216 T C -0.384 173.928 174.700 -0.647 0.000 1.008 216 T CA -0.573 61.195 62.100 -0.553 0.000 1.057 216 T CB 1.284 69.937 68.868 -0.359 0.000 1.018 216 T HN 0.427 nan 8.240 nan 0.000 0.493 217 H N 1.780 120.591 119.070 -0.432 0.000 2.744 217 H HA 0.380 4.937 4.556 0.000 0.000 0.339 217 H C -1.305 173.984 175.328 -0.066 0.000 1.004 217 H CA -0.620 55.226 56.048 -0.337 0.000 1.257 217 H CB 1.922 31.209 29.762 -0.791 0.000 1.552 217 H HN 0.731 nan 8.280 nan 0.000 0.522 218 D N 4.599 125.055 120.400 0.093 0.000 2.446 218 D HA 0.152 4.792 4.640 0.000 0.000 0.251 218 D C 1.155 177.505 176.300 0.082 0.000 1.137 218 D CA -0.491 53.575 54.000 0.109 0.000 0.890 218 D CB 0.626 41.476 40.800 0.084 0.000 1.071 218 D HN 0.444 nan 8.370 nan 0.000 0.528 219 L N 2.196 123.484 121.223 0.107 0.000 2.089 219 L HA -0.203 4.137 4.340 0.000 0.000 0.213 219 L C 2.000 178.882 176.870 0.021 0.000 1.079 219 L CA 1.060 55.939 54.840 0.066 0.000 0.758 219 L CB -0.319 41.783 42.059 0.071 0.000 0.891 219 L HN 0.422 nan 8.230 nan 0.000 0.433 220 E N 0.414 120.629 120.200 0.026 0.000 2.077 220 E HA -0.169 4.181 4.350 0.000 0.000 0.193 220 E C 2.117 178.719 176.600 0.002 0.000 0.989 220 E CA 1.137 57.544 56.400 0.011 0.000 0.800 220 E CB -0.215 29.495 29.700 0.017 0.000 0.746 220 E HN 0.529 nan 8.360 nan 0.000 0.452 221 R N 0.466 120.971 120.500 0.009 0.000 2.310 221 R HA 0.155 4.496 4.340 0.000 0.000 0.202 221 R C 0.719 177.003 176.300 -0.026 0.000 0.933 221 R CA 0.537 56.640 56.100 0.005 0.000 1.054 221 R CB 0.282 30.597 30.300 0.026 0.000 0.985 221 R HN 0.156 nan 8.270 nan 0.000 0.489 222 G N 1.756 110.520 108.800 -0.060 0.000 2.781 222 G HA2 -0.277 3.683 3.960 0.000 0.000 0.683 222 G HA3 -0.277 3.683 3.960 0.000 0.000 0.683 222 G C -0.403 174.382 174.900 -0.192 0.000 1.390 222 G CA -0.669 44.340 45.100 -0.152 0.000 0.850 222 G HN 0.197 nan 8.290 nan 0.000 0.557 223 I N 0.605 120.950 120.570 -0.375 0.000 2.775 223 I HA 0.340 4.511 4.170 0.000 0.000 0.290 223 I C 1.217 177.172 176.117 -0.269 0.000 1.203 223 I CA 0.763 61.777 61.300 -0.477 0.000 1.433 223 I CB -0.349 37.231 38.000 -0.699 0.000 1.354 223 I HN 1.052 nan 8.210 nan 0.000 0.579 224 Y N 3.520 123.925 120.300 0.175 0.000 4.324 224 Y HA -0.288 4.263 4.550 0.000 0.000 0.224 224 Y C 0.805 176.874 175.900 0.282 0.000 1.113 224 Y CA 0.631 58.921 58.100 0.317 0.000 1.887 224 Y CB -2.455 36.308 38.460 0.504 0.000 1.602 224 Y HN 0.639 nan 8.280 nan 0.000 0.654 225 N N 0.332 119.162 118.700 0.217 0.000 2.671 225 N HA 0.337 5.077 4.740 0.000 0.000 0.303 225 N C -0.486 175.081 175.510 0.094 0.000 1.351 225 N CA 0.411 53.557 53.050 0.160 0.000 0.991 225 N CB 1.029 39.582 38.487 0.111 0.000 1.307 225 N HN 0.221 nan 8.380 nan 0.000 0.512 226 S N 0.532 116.293 115.700 0.101 0.000 2.537 226 S HA 0.396 4.866 4.470 0.000 0.000 0.271 226 S C -2.801 171.819 174.600 0.033 0.000 1.148 226 S CA -1.006 57.223 58.200 0.049 0.000 0.868 226 S CB 1.603 64.811 63.200 0.013 0.000 1.115 226 S HN 0.026 nan 8.310 nan 0.000 0.461 227 P HA 0.150 nan 4.420 nan 0.000 0.262 227 P C -1.451 175.850 177.300 0.001 0.000 1.182 227 P CA 0.362 63.417 63.100 -0.074 0.000 0.761 227 P CB -0.326 31.349 31.700 -0.043 0.000 0.795 228 Y N 0.960 121.243 120.300 -0.028 0.000 2.513 228 Y HA 0.717 5.268 4.550 0.000 0.000 0.340 228 Y C -1.101 174.792 175.900 -0.011 0.000 1.055 228 Y CA -1.838 56.247 58.100 -0.025 0.000 1.020 228 Y CB 0.994 39.451 38.460 -0.005 0.000 1.301 228 Y HN 0.148 nan 8.280 nan 0.000 0.453 229 I N 5.376 126.099 120.570 0.255 0.000 2.420 229 I HA 0.354 4.524 4.170 0.000 0.000 0.282 229 I C -1.149 175.095 176.117 0.210 0.000 1.019 229 I CA -0.661 60.742 61.300 0.171 0.000 1.130 229 I CB 1.370 39.423 38.000 0.087 0.000 1.262 229 I HN 0.495 nan 8.210 nan 0.000 0.454 230 I N 8.467 129.149 120.570 0.186 0.000 2.359 230 I HA 0.337 4.507 4.170 0.000 0.000 0.284 230 I C -2.283 173.880 176.117 0.076 0.000 1.018 230 I CA -2.440 58.931 61.300 0.118 0.000 1.173 230 I CB 1.179 39.186 38.000 0.011 0.000 1.326 230 I HN 0.226 nan 8.210 nan 0.000 0.462 231 P HA 0.206 nan 4.420 nan 0.000 0.276 231 P C 0.184 177.492 177.300 0.014 0.000 1.235 231 P CA 0.179 63.296 63.100 0.029 0.000 0.772 231 P CB 1.797 33.517 31.700 0.033 0.000 0.871 232 G N 1.896 110.692 108.800 -0.008 0.000 2.641 232 G HA2 0.274 4.234 3.960 0.000 0.000 0.239 232 G HA3 0.274 4.234 3.960 0.000 0.000 0.239 232 G C 0.724 175.609 174.900 -0.026 0.000 1.402 232 G CA -0.553 44.534 45.100 -0.021 0.000 1.046 232 G HN 0.312 nan 8.290 nan 0.000 0.565 233 L N -0.135 121.067 121.223 -0.035 0.000 2.027 233 L HA 0.064 4.404 4.340 0.000 0.000 0.206 233 L C 2.203 179.056 176.870 -0.027 0.000 1.074 233 L CA 1.998 56.816 54.840 -0.037 0.000 0.745 233 L CB -0.408 41.623 42.059 -0.047 0.000 0.898 233 L HN 0.762 nan 8.230 nan 0.000 0.433 234 Q N -2.516 117.269 119.800 -0.024 0.000 2.147 234 Q HA 0.659 5.000 4.340 0.000 0.000 0.287 234 Q C -0.517 175.472 176.000 -0.017 0.000 0.863 234 Q CA 0.034 55.826 55.803 -0.019 0.000 1.073 234 Q CB 0.780 29.510 28.738 -0.012 0.000 1.298 234 Q HN 0.106 nan 8.270 nan 0.000 0.411 235 A N 0.064 122.870 122.820 -0.023 0.000 2.583 235 A HA 0.623 4.943 4.320 0.000 0.000 0.292 235 A C -1.533 176.037 177.584 -0.024 0.000 1.045 235 A CA -0.538 51.488 52.037 -0.019 0.000 0.672 235 A CB 1.440 20.447 19.000 0.012 0.000 1.283 235 A HN 0.107 nan 8.150 nan 0.000 0.419 236 V N 0.770 120.667 119.914 -0.029 0.000 2.581 236 V HA 0.707 4.827 4.120 0.000 0.000 0.303 236 V C 0.143 176.253 176.094 0.027 0.000 1.041 236 V CA -0.415 61.873 62.300 -0.021 0.000 0.907 236 V CB 1.954 33.730 31.823 -0.078 0.000 0.994 236 V HN 0.917 nan 8.190 nan 0.000 0.442 237 T N 5.688 120.274 114.554 0.054 0.000 2.771 237 T HA 0.665 5.015 4.350 0.000 0.000 0.281 237 T C -0.657 174.105 174.700 0.103 0.000 0.982 237 T CA -0.239 61.917 62.100 0.094 0.000 0.978 237 T CB 0.808 69.747 68.868 0.119 0.000 0.930 237 T HN 0.233 nan 8.240 nan 0.000 0.447 238 L N 3.001 124.249 121.223 0.042 0.000 2.329 238 L HA 0.888 5.228 4.340 0.000 0.000 0.279 238 L C 0.684 177.424 176.870 -0.217 0.000 1.014 238 L CA -0.023 54.779 54.840 -0.064 0.000 0.814 238 L CB 1.698 43.732 42.059 -0.041 0.000 1.257 238 L HN 0.865 nan 8.230 nan 0.000 0.424 239 G N -0.040 108.378 108.800 -0.636 0.000 2.619 239 G HA2 0.592 4.552 3.960 0.000 0.000 0.305 239 G HA3 0.592 4.552 3.960 0.000 0.000 0.305 239 G C -0.558 173.746 174.900 -0.992 0.000 1.330 239 G CA -0.074 44.519 45.100 -0.845 0.000 0.789 239 G HN 0.855 nan 8.290 nan 0.000 0.487 240 G N -0.660 107.804 108.800 -0.560 0.000 3.181 240 G HA2 0.524 4.485 3.960 0.000 0.000 0.230 240 G HA3 0.524 4.485 3.960 0.000 0.000 0.230 240 G C -0.258 174.669 174.900 0.045 0.000 2.154 240 G CA 0.940 45.933 45.100 -0.178 0.000 1.020 240 G HN 1.823 nan 8.290 nan 0.000 0.494 241 T N -2.197 112.433 114.554 0.127 0.000 2.991 241 T HA 0.671 5.021 4.350 0.000 0.000 0.303 241 T C -1.511 173.341 174.700 0.254 0.000 1.015 241 T CA -0.911 61.287 62.100 0.163 0.000 1.007 241 T CB 2.175 71.095 68.868 0.087 0.000 1.034 241 T HN 0.815 nan 8.240 nan 0.000 0.446 242 F N 2.867 122.893 119.950 0.126 0.000 2.686 242 F HA 0.419 4.946 4.527 0.000 0.000 0.365 242 F C -0.347 175.502 175.800 0.082 0.000 1.196 242 F CA -0.835 57.246 58.000 0.136 0.000 1.198 242 F CB 1.472 40.580 39.000 0.180 0.000 1.454 242 F HN 0.666 nan 8.300 nan 0.000 0.539 243 Q N 4.196 124.137 119.800 0.234 0.000 2.465 243 Q HA 0.404 4.744 4.340 0.000 0.000 0.237 243 Q C -0.323 175.751 176.000 0.123 0.000 1.051 243 Q CA -0.656 55.250 55.803 0.172 0.000 0.874 243 Q CB 1.873 30.678 28.738 0.111 0.000 1.207 243 Q HN 0.287 nan 8.270 nan 0.000 0.508 244 V N 1.628 121.646 119.914 0.173 0.000 2.740 244 V HA 0.172 4.292 4.120 0.000 0.000 0.303 244 V C 1.461 177.558 176.094 0.005 0.000 1.054 244 V CA 1.450 63.804 62.300 0.091 0.000 1.106 244 V CB 0.830 32.734 31.823 0.136 0.000 0.957 244 V HN 1.109 nan 8.190 nan 0.000 0.486 245 G N 3.578 112.322 108.800 -0.092 0.000 2.184 245 G HA2 -0.269 3.691 3.960 0.000 0.000 0.264 245 G HA3 -0.269 3.691 3.960 0.000 0.000 0.264 245 G C 0.338 175.178 174.900 -0.101 0.000 0.975 245 G CA 0.313 45.361 45.100 -0.087 0.000 0.642 245 G HN 0.731 nan 8.290 nan 0.000 0.536 246 N N -0.165 118.464 118.700 -0.118 0.000 2.414 246 N HA 0.379 5.119 4.740 0.000 0.000 0.256 246 N C 0.238 175.680 175.510 -0.114 0.000 1.029 246 N CA -0.773 52.267 53.050 -0.016 0.000 0.948 246 N CB 0.398 38.930 38.487 0.075 0.000 1.102 246 N HN 0.323 nan 8.380 nan 0.000 0.496 247 W N 2.016 123.308 121.300 -0.013 0.000 3.239 247 W HA 0.232 4.892 4.660 0.000 0.000 0.368 247 W C 0.460 177.056 176.519 0.127 0.000 1.154 247 W CA -0.684 56.547 57.345 -0.191 0.000 1.860 247 W CB 0.121 29.453 29.460 -0.213 0.000 1.094 247 W HN 0.482 nan 8.180 nan 0.000 0.643 248 N N 1.815 120.797 118.700 0.470 0.000 2.442 248 N HA -0.031 4.709 4.740 0.000 0.000 0.265 248 N C 1.079 176.898 175.510 0.515 0.000 1.138 248 N CA 0.491 53.792 53.050 0.419 0.000 0.956 248 N CB 0.815 39.451 38.487 0.247 0.000 1.067 248 N HN 0.386 nan 8.380 nan 0.000 0.474 249 E N 3.050 123.528 120.200 0.463 0.000 2.474 249 E HA 0.124 4.474 4.350 0.000 0.000 0.194 249 E C 0.015 176.700 176.600 0.142 0.000 1.041 249 E CA 0.194 56.778 56.400 0.307 0.000 0.874 249 E CB 0.213 30.152 29.700 0.399 0.000 0.914 249 E HN 0.480 nan 8.360 nan 0.000 0.498 250 I N 2.164 122.817 120.570 0.137 0.000 2.488 250 I HA 0.137 4.307 4.170 0.000 0.000 0.299 250 I C -0.022 176.132 176.117 0.062 0.000 0.984 250 I CA -1.227 60.126 61.300 0.088 0.000 1.250 250 I CB 0.977 39.026 38.000 0.082 0.000 1.389 250 I HN -0.053 nan 8.210 nan 0.000 0.488 251 N N 4.094 122.817 118.700 0.039 0.000 2.447 251 N HA -0.018 4.722 4.740 0.000 0.000 0.263 251 N C -0.368 175.162 175.510 0.033 0.000 1.226 251 N CA 0.197 53.263 53.050 0.026 0.000 0.906 251 N CB 0.018 38.505 38.487 -0.001 0.000 1.060 251 N HN 0.475 nan 8.380 nan 0.000 0.468 252 N N 2.549 121.277 118.700 0.046 0.000 2.518 252 N HA 0.143 4.883 4.740 0.000 0.000 0.283 252 N C 1.038 176.583 175.510 0.059 0.000 1.119 252 N CA -0.450 52.631 53.050 0.052 0.000 0.983 252 N CB 0.646 39.170 38.487 0.062 0.000 1.139 252 N HN 0.275 nan 8.380 nan 0.000 0.465 253 I N 2.138 122.734 120.570 0.043 0.000 2.286 253 I HA -0.165 4.005 4.170 0.000 0.000 0.245 253 I C 2.077 178.253 176.117 0.098 0.000 1.104 253 I CA 1.062 62.386 61.300 0.040 0.000 1.397 253 I CB -0.967 37.031 38.000 -0.002 0.000 1.072 253 I HN 0.731 nan 8.210 nan 0.000 0.417 254 Q N 0.744 120.591 119.800 0.077 0.000 2.084 254 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 254 Q C 1.632 177.687 176.000 0.092 0.000 0.978 254 Q CA 1.903 57.755 55.803 0.081 0.000 0.844 254 Q CB 0.125 28.900 28.738 0.062 0.000 0.898 254 Q HN 0.385 nan 8.270 nan 0.000 0.426 255 D N -1.065 119.388 120.400 0.088 0.000 2.144 255 D HA -0.151 4.489 4.640 0.000 0.000 0.200 255 D C 1.630 177.980 176.300 0.083 0.000 0.978 255 D CA 1.392 55.436 54.000 0.073 0.000 0.833 255 D CB -0.269 40.568 40.800 0.061 0.000 0.961 255 D HN 0.473 nan 8.370 nan 0.000 0.470 256 H N 0.692 119.777 119.070 0.025 0.000 2.321 256 H HA -0.059 4.497 4.556 0.000 0.000 0.300 256 H C 1.626 177.005 175.328 0.084 0.000 1.087 256 H CA 1.910 57.977 56.048 0.032 0.000 1.319 256 H CB 0.044 29.801 29.762 -0.008 0.000 1.379 256 H HN -0.058 nan 8.280 nan 0.000 0.501 257 N N -0.385 118.428 118.700 0.187 0.000 2.223 257 N HA -0.107 4.633 4.740 0.000 0.000 0.185 257 N C 1.745 177.303 175.510 0.080 0.000 1.016 257 N CA 1.617 54.762 53.050 0.159 0.000 0.863 257 N CB -0.465 38.132 38.487 0.183 0.000 0.983 257 N HN 0.475 nan 8.380 nan 0.000 0.429 258 T N 1.258 115.843 114.554 0.051 0.000 2.821 258 T HA 0.073 4.423 4.350 0.000 0.000 0.267 258 T C 2.100 176.794 174.700 -0.010 0.000 1.046 258 T CA 0.602 62.718 62.100 0.026 0.000 1.139 258 T CB 0.019 68.903 68.868 0.027 0.000 0.871 258 T HN 0.167 nan 8.240 nan 0.000 0.454 259 I N -0.318 120.231 120.570 -0.036 0.000 2.162 259 I HA -0.083 4.087 4.170 0.000 0.000 0.238 259 I C 2.497 178.576 176.117 -0.063 0.000 1.076 259 I CA 1.010 62.261 61.300 -0.080 0.000 1.353 259 I CB -0.343 37.597 38.000 -0.099 0.000 1.063 259 I HN 0.379 nan 8.210 nan 0.000 0.408 260 W N 2.532 123.673 121.300 -0.264 0.000 2.315 260 W HA -0.283 4.377 4.660 0.000 0.000 0.323 260 W C 2.432 178.889 176.519 -0.103 0.000 1.233 260 W CA 2.293 59.505 57.345 -0.223 0.000 1.267 260 W CB -0.240 29.013 29.460 -0.345 0.000 1.160 260 W HN 0.250 nan 8.180 nan 0.000 0.474 261 E N -0.342 119.882 120.200 0.039 0.000 2.038 261 E HA -0.185 4.165 4.350 0.000 0.000 0.195 261 E C 2.365 178.907 176.600 -0.097 0.000 1.000 261 E CA 2.040 58.429 56.400 -0.018 0.000 0.803 261 E CB -0.927 28.814 29.700 0.067 0.000 0.750 261 E HN 0.249 nan 8.360 nan 0.000 0.448 262 G N 0.184 108.944 108.800 -0.068 0.000 2.442 262 G HA2 -0.294 3.667 3.960 0.000 0.000 0.219 262 G HA3 -0.294 3.667 3.960 0.000 0.000 0.219 262 G C 1.680 176.522 174.900 -0.097 0.000 1.141 262 G CA 1.014 46.079 45.100 -0.058 0.000 0.763 262 G HN 0.405 nan 8.290 nan 0.000 0.554 263 C N -0.335 118.856 119.300 -0.182 0.000 2.457 263 C HA 0.030 4.490 4.460 0.000 0.000 0.278 263 C C 3.038 177.870 174.990 -0.264 0.000 1.309 263 C CA 0.421 59.310 59.018 -0.216 0.000 1.735 263 C CB -1.053 26.524 27.740 -0.270 0.000 1.992 263 C HN 0.580 nan 8.230 nan 0.000 0.493 264 C N 0.175 119.239 119.300 -0.394 0.000 2.446 264 C HA -0.054 4.406 4.460 0.000 0.000 0.279 264 C C 2.851 177.754 174.990 -0.146 0.000 1.366 264 C CA 0.804 59.617 59.018 -0.342 0.000 1.763 264 C CB -1.449 26.025 27.740 -0.443 0.000 1.929 264 C HN 0.632 nan 8.230 nan 0.000 0.509 265 R N 0.460 120.900 120.500 -0.100 0.000 2.073 265 R HA -0.004 4.336 4.340 0.000 0.000 0.229 265 R C 2.213 178.521 176.300 0.014 0.000 1.120 265 R CA 1.021 57.104 56.100 -0.028 0.000 0.967 265 R CB -0.340 29.954 30.300 -0.009 0.000 0.862 265 R HN 0.467 nan 8.270 nan 0.000 0.436 266 L N 0.383 121.619 121.223 0.021 0.000 2.005 266 L HA -0.080 4.261 4.340 0.000 0.000 0.207 266 L C 0.153 177.069 176.870 0.077 0.000 1.072 266 L CA 1.332 56.222 54.840 0.084 0.000 0.744 266 L CB 0.074 42.164 42.059 0.052 0.000 0.895 266 L HN 0.172 nan 8.230 nan 0.000 0.433 267 E N -0.952 119.259 120.200 0.018 0.000 2.437 267 E HA 0.218 4.568 4.350 0.000 0.000 0.238 267 E C -1.971 174.632 176.600 0.005 0.000 0.969 267 E CA -2.452 53.970 56.400 0.037 0.000 0.759 267 E CB 1.289 31.021 29.700 0.054 0.000 1.283 267 E HN -0.018 nan 8.360 nan 0.000 0.416 268 P HA -0.193 nan 4.420 nan 0.000 0.217 268 P C 1.076 178.394 177.300 0.030 0.000 1.148 268 P CA 1.834 64.932 63.100 -0.002 0.000 0.828 268 P CB 0.119 31.817 31.700 -0.003 0.000 0.783 269 T N -3.500 111.107 114.554 0.089 0.000 3.025 269 T HA -0.111 4.239 4.350 0.000 0.000 0.270 269 T C 1.562 176.463 174.700 0.335 0.000 1.126 269 T CA 0.564 62.750 62.100 0.144 0.000 1.105 269 T CB -0.998 67.981 68.868 0.185 0.000 0.884 269 T HN -0.123 nan 8.240 nan 0.000 0.522 270 L N 2.108 123.454 121.223 0.206 0.000 2.447 270 L HA 0.021 4.361 4.340 0.000 0.000 0.225 270 L C 2.500 179.469 176.870 0.164 0.000 1.148 270 L CA 1.322 56.227 54.840 0.108 0.000 0.808 270 L CB -0.927 40.975 42.059 -0.260 0.000 0.928 270 L HN 0.607 nan 8.230 nan 0.000 0.448 271 K N -1.305 119.201 120.400 0.176 0.000 2.147 271 K HA -0.142 4.178 4.320 0.000 0.000 0.205 271 K C 0.917 177.690 176.600 0.288 0.000 1.049 271 K CA 1.599 58.038 56.287 0.254 0.000 0.936 271 K CB -0.266 32.325 32.500 0.151 0.000 0.722 271 K HN 0.306 nan 8.250 nan 0.000 0.446 272 D N 1.350 121.917 120.400 0.279 0.000 2.348 272 D HA 0.049 4.689 4.640 0.000 0.000 0.211 272 D C 0.310 176.846 176.300 0.392 0.000 0.998 272 D CA 0.344 54.502 54.000 0.263 0.000 0.873 272 D CB 0.210 41.086 40.800 0.127 0.000 0.925 272 D HN 0.366 nan 8.370 nan 0.000 0.524 273 A N 1.562 124.669 122.820 0.479 0.000 2.488 273 A HA 0.078 4.399 4.320 0.000 0.000 0.249 273 A C 0.601 178.364 177.584 0.299 0.000 1.083 273 A CA -0.115 52.147 52.037 0.375 0.000 0.768 273 A CB 0.486 19.659 19.000 0.288 0.000 1.017 273 A HN -0.108 nan 8.150 nan 0.000 0.496 274 K N 4.367 124.881 120.400 0.190 0.000 2.262 274 K HA 0.298 4.619 4.320 0.000 0.000 0.282 274 K C -0.594 176.060 176.600 0.090 0.000 1.066 274 K CA -0.229 56.128 56.287 0.117 0.000 0.901 274 K CB 0.249 32.802 32.500 0.088 0.000 1.089 274 K HN 0.688 nan 8.250 nan 0.000 0.476 275 I N 4.884 125.479 120.570 0.042 0.000 2.668 275 I HA -0.126 4.044 4.170 0.000 0.000 0.285 275 I C 1.333 177.455 176.117 0.010 0.000 1.168 275 I CA -0.175 61.136 61.300 0.020 0.000 1.424 275 I CB 1.027 38.979 38.000 -0.080 0.000 1.377 275 I HN 0.455 nan 8.210 nan 0.000 0.560 276 V N 5.423 125.352 119.914 0.026 0.000 2.922 276 V HA 0.308 4.428 4.120 0.000 0.000 0.242 276 V C 0.841 176.938 176.094 0.006 0.000 1.094 276 V CA 0.943 63.262 62.300 0.031 0.000 1.106 276 V CB 0.445 32.306 31.823 0.063 0.000 0.799 276 V HN 0.953 nan 8.190 nan 0.000 0.474 277 G N -0.745 108.020 108.800 -0.059 0.000 2.632 277 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 277 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 277 G C -1.884 172.660 174.900 -0.593 0.000 1.465 277 G CA -0.375 44.537 45.100 -0.314 0.000 0.824 277 G HN -0.095 nan 8.290 nan 0.000 0.509 278 E N -0.016 119.650 120.200 -0.889 0.000 2.224 278 E HA 0.546 4.896 4.350 0.000 0.000 0.265 278 E C -1.529 174.581 176.600 -0.817 0.000 0.878 278 E CA -0.385 55.653 56.400 -0.605 0.000 0.759 278 E CB 2.289 31.845 29.700 -0.240 0.000 1.164 278 E HN 0.429 nan 8.360 nan 0.000 0.414 279 Y N -0.239 120.071 120.300 0.017 0.000 2.553 279 Y HA 0.430 4.981 4.550 0.000 0.000 0.347 279 Y C 0.159 176.041 175.900 -0.031 0.000 1.019 279 Y CA -0.787 57.313 58.100 0.000 0.000 1.032 279 Y CB 2.250 40.709 38.460 -0.001 0.000 1.284 279 Y HN 0.146 nan 8.280 nan 0.000 0.466 280 T N 0.962 115.576 114.554 0.100 0.000 2.876 280 T HA 0.812 5.162 4.350 0.000 0.000 0.289 280 T C -0.278 174.306 174.700 -0.194 0.000 1.014 280 T CA -0.809 61.251 62.100 -0.067 0.000 0.986 280 T CB 1.880 70.687 68.868 -0.102 0.000 1.021 280 T HN 0.992 nan 8.240 nan 0.000 0.458 281 G N 0.772 109.363 108.800 -0.350 0.000 2.708 281 G HA2 0.686 4.646 3.960 0.000 0.000 0.289 281 G HA3 0.686 4.646 3.960 0.000 0.000 0.289 281 G C -2.026 172.479 174.900 -0.659 0.000 1.416 281 G CA -0.689 44.145 45.100 -0.444 0.000 0.829 281 G HN 0.487 nan 8.290 nan 0.000 0.480 282 F N 0.956 120.843 119.950 -0.105 0.000 2.382 282 F HA 0.501 5.028 4.527 0.000 0.000 0.361 282 F C 0.895 176.518 175.800 -0.295 0.000 1.109 282 F CA -0.899 56.935 58.000 -0.277 0.000 1.031 282 F CB 1.692 40.423 39.000 -0.448 0.000 1.234 282 F HN 0.099 nan 8.300 nan 0.000 0.445 283 R N 4.110 124.522 120.500 -0.146 0.000 2.489 283 R HA 0.176 4.516 4.340 0.000 0.000 0.287 283 R C -2.290 173.931 176.300 -0.132 0.000 1.053 283 R CA -1.476 54.529 56.100 -0.158 0.000 1.036 283 R CB 0.153 30.290 30.300 -0.271 0.000 0.966 283 R HN 0.268 nan 8.270 nan 0.000 0.432 284 P HA 0.021 nan 4.420 nan 0.000 0.244 284 P C -0.343 176.971 177.300 0.025 0.000 1.769 284 P CA -0.052 63.020 63.100 -0.047 0.000 1.102 284 P CB 0.210 31.930 31.700 0.034 0.000 1.937 285 V N 4.541 124.470 119.914 0.025 0.000 2.485 285 V HA 0.140 4.260 4.120 0.000 0.000 0.287 285 V C 1.015 177.184 176.094 0.126 0.000 1.022 285 V CA 0.436 62.821 62.300 0.142 0.000 1.067 285 V CB -0.440 31.488 31.823 0.174 0.000 0.967 285 V HN 0.488 nan 8.190 nan 0.000 0.479 286 R N 5.080 125.679 120.500 0.164 0.000 2.522 286 R HA 0.309 4.650 4.340 0.000 0.000 0.273 286 R C -2.343 174.045 176.300 0.148 0.000 1.133 286 R CA -1.360 54.817 56.100 0.127 0.000 0.969 286 R CB 2.404 32.762 30.300 0.097 0.000 1.235 286 R HN 0.384 nan 8.270 nan 0.000 0.433 287 P HA -0.193 nan 4.420 nan 0.000 0.219 287 P C -0.543 176.825 177.300 0.113 0.000 1.151 287 P CA 1.470 64.632 63.100 0.103 0.000 0.850 287 P CB 0.289 32.026 31.700 0.061 0.000 0.784 288 Q N -2.612 117.244 119.800 0.094 0.000 2.501 288 Q HA 0.386 4.726 4.340 0.000 0.000 0.288 288 Q C -1.317 174.715 176.000 0.052 0.000 1.051 288 Q CA -1.067 54.791 55.803 0.091 0.000 0.788 288 Q CB 2.699 31.465 28.738 0.047 0.000 1.469 288 Q HN -0.360 nan 8.270 nan 0.000 0.416 289 V N 1.840 121.799 119.914 0.075 0.000 2.488 289 V HA 0.186 4.307 4.120 0.000 0.000 0.277 289 V C 0.133 176.159 176.094 -0.114 0.000 1.046 289 V CA 0.054 62.305 62.300 -0.082 0.000 0.986 289 V CB 0.909 32.751 31.823 0.032 0.000 0.989 289 V HN 0.526 nan 8.190 nan 0.000 0.475 290 R N 4.949 125.250 120.500 -0.332 0.000 2.220 290 R HA 0.429 4.769 4.340 0.000 0.000 0.340 290 R C -1.128 175.014 176.300 -0.263 0.000 1.076 290 R CA -0.511 55.374 56.100 -0.358 0.000 0.920 290 R CB 0.295 30.157 30.300 -0.731 0.000 1.062 290 R HN 0.492 nan 8.270 nan 0.000 0.469 291 L N 5.598 126.780 121.223 -0.068 0.000 2.529 291 L HA 0.355 4.695 4.340 0.000 0.000 0.258 291 L C -1.430 175.470 176.870 0.050 0.000 1.032 291 L CA -0.106 54.725 54.840 -0.015 0.000 0.899 291 L CB 1.011 43.036 42.059 -0.056 0.000 1.174 291 L HN 0.823 nan 8.230 nan 0.000 0.458 292 E N 2.801 123.039 120.200 0.064 0.000 2.437 292 E HA 0.569 4.919 4.350 0.000 0.000 0.280 292 E C -1.278 175.352 176.600 0.050 0.000 1.044 292 E CA -1.173 55.269 56.400 0.069 0.000 0.826 292 E CB 1.537 31.284 29.700 0.079 0.000 1.358 292 E HN 0.372 nan 8.360 nan 0.000 0.459 293 R N 0.586 121.098 120.500 0.021 0.000 2.349 293 R HA 0.362 4.702 4.340 0.000 0.000 0.299 293 R C -0.554 175.736 176.300 -0.016 0.000 1.027 293 R CA -0.417 55.668 56.100 -0.025 0.000 0.958 293 R CB 1.276 31.559 30.300 -0.028 0.000 1.047 293 R HN 0.596 nan 8.270 nan 0.000 0.468 294 E N 1.774 121.931 120.200 -0.072 0.000 2.290 294 E HA 0.093 4.443 4.350 0.000 0.000 0.274 294 E C -1.310 175.224 176.600 -0.111 0.000 0.889 294 E CA -0.714 55.657 56.400 -0.049 0.000 0.760 294 E CB 1.723 31.444 29.700 0.036 0.000 1.206 294 E HN 0.223 nan 8.360 nan 0.000 0.419 295 Q N 3.900 123.643 119.800 -0.096 0.000 2.314 295 Q HA 0.395 4.735 4.340 0.000 0.000 0.259 295 Q C -1.073 174.816 176.000 -0.186 0.000 0.951 295 Q CA -0.485 55.240 55.803 -0.129 0.000 0.909 295 Q CB 1.243 29.920 28.738 -0.101 0.000 1.236 295 Q HN 0.582 nan 8.270 nan 0.000 0.444 296 L N 4.691 125.753 121.223 -0.267 0.000 2.318 296 L HA 0.419 4.759 4.340 0.000 0.000 0.277 296 L C 1.408 177.926 176.870 -0.586 0.000 1.008 296 L CA -0.675 53.848 54.840 -0.529 0.000 0.846 296 L CB 1.282 42.972 42.059 -0.614 0.000 1.220 296 L HN 0.384 nan 8.230 nan 0.000 0.423 297 R N 2.558 122.756 120.500 -0.502 0.000 2.061 297 R HA -0.035 4.306 4.340 0.000 0.000 0.230 297 R C 0.605 176.815 176.300 -0.149 0.000 1.140 297 R CA 0.878 56.817 56.100 -0.269 0.000 0.940 297 R CB -0.318 29.889 30.300 -0.156 0.000 0.839 297 R HN 0.591 nan 8.270 nan 0.000 0.429 298 F N -0.675 119.288 119.950 0.022 0.000 3.069 298 F HA -0.187 4.341 4.527 0.000 0.000 0.285 298 F C 0.864 176.673 175.800 0.015 0.000 0.827 298 F CA 1.204 59.218 58.000 0.024 0.000 1.108 298 F CB -2.343 36.675 39.000 0.031 0.000 1.252 298 F HN 0.454 nan 8.300 nan 0.000 0.483 299 G N -0.051 108.828 108.800 0.132 0.000 2.547 299 G HA2 0.184 4.145 3.960 0.000 0.000 0.226 299 G HA3 0.184 4.145 3.960 0.000 0.000 0.226 299 G C 0.628 175.572 174.900 0.073 0.000 0.871 299 G CA 1.192 46.342 45.100 0.083 0.000 1.142 299 G HN 1.942 nan 8.290 nan 0.000 0.362 300 S N -0.337 115.390 115.700 0.046 0.000 1.860 300 S HA -0.299 4.171 4.470 0.000 0.000 0.241 300 S C 2.443 177.068 174.600 0.043 0.000 1.007 300 S CA 2.096 60.318 58.200 0.035 0.000 1.412 300 S CB -1.558 61.662 63.200 0.033 0.000 1.757 300 S HN 2.062 nan 8.310 nan 0.000 0.547 301 S N 1.952 117.701 115.700 0.081 0.000 2.349 301 S HA 0.048 4.518 4.470 0.000 0.000 0.216 301 S C 0.738 175.369 174.600 0.052 0.000 1.033 301 S CA 1.139 59.400 58.200 0.100 0.000 1.021 301 S CB -0.588 62.748 63.200 0.227 0.000 0.968 301 S HN 0.938 nan 8.310 nan 0.000 0.426 302 N N 1.454 120.166 118.700 0.020 0.000 2.696 302 N HA -0.111 4.629 4.740 0.000 0.000 0.256 302 N C -1.084 174.404 175.510 -0.036 0.000 1.031 302 N CA 0.639 53.664 53.050 -0.042 0.000 0.730 302 N CB -1.905 36.559 38.487 -0.039 0.000 0.894 302 N HN 0.333 nan 8.380 nan 0.000 0.544 303 T N 0.843 115.387 114.554 -0.016 0.000 2.869 303 T HA 0.159 4.509 4.350 0.000 0.000 0.295 303 T C 0.562 175.218 174.700 -0.072 0.000 0.987 303 T CA -0.436 61.661 62.100 -0.005 0.000 1.109 303 T CB 1.136 70.061 68.868 0.094 0.000 0.932 303 T HN 0.021 nan 8.240 nan 0.000 0.518 304 E N 2.160 122.313 120.200 -0.079 0.000 2.313 304 E HA 0.354 4.704 4.350 0.000 0.000 0.276 304 E C -0.684 175.830 176.600 -0.144 0.000 1.031 304 E CA -0.244 56.090 56.400 -0.111 0.000 0.857 304 E CB 1.538 31.176 29.700 -0.104 0.000 1.040 304 E HN 0.260 nan 8.360 nan 0.000 0.408 305 V N 5.087 124.871 119.914 -0.216 0.000 2.483 305 V HA 0.405 4.525 4.120 0.000 0.000 0.297 305 V C -0.046 175.817 176.094 -0.384 0.000 1.027 305 V CA -0.619 61.464 62.300 -0.361 0.000 0.855 305 V CB 1.511 32.985 31.823 -0.582 0.000 0.995 305 V HN 0.490 nan 8.190 nan 0.000 0.424 306 I N 4.410 124.790 120.570 -0.317 0.000 2.382 306 I HA 0.458 4.628 4.170 0.000 0.000 0.286 306 I C -0.309 175.677 176.117 -0.218 0.000 1.002 306 I CA -0.517 60.653 61.300 -0.217 0.000 1.135 306 I CB 1.318 39.274 38.000 -0.072 0.000 1.288 306 I HN 0.650 nan 8.210 nan 0.000 0.448 307 H N 4.589 123.667 119.070 0.014 0.000 2.511 307 H HA 0.359 4.915 4.556 0.000 0.000 0.346 307 H C -0.047 175.289 175.328 0.013 0.000 1.128 307 H CA -0.318 55.777 56.048 0.077 0.000 1.342 307 H CB 0.843 30.631 29.762 0.043 0.000 1.470 307 H HN 0.418 nan 8.280 nan 0.000 0.546 308 N N 2.216 121.056 118.700 0.234 0.000 2.824 308 N HA 0.081 4.821 4.740 0.000 0.000 0.224 308 N C -2.024 173.680 175.510 0.324 0.000 1.418 308 N CA -0.534 52.605 53.050 0.148 0.000 0.743 308 N CB 0.054 38.615 38.487 0.123 0.000 1.395 308 N HN 0.592 nan 8.380 nan 0.000 0.548 309 Y N -1.342 119.006 120.300 0.079 0.000 2.725 309 Y HA 0.704 5.254 4.550 0.000 0.000 0.333 309 Y C 0.518 176.309 175.900 -0.181 0.000 1.242 309 Y CA -0.872 57.260 58.100 0.054 0.000 1.059 309 Y CB 0.684 39.227 38.460 0.138 0.000 1.306 309 Y HN 0.246 nan 8.280 nan 0.000 0.454 310 G N 1.147 110.049 108.800 0.170 0.000 2.414 310 G HA2 -0.229 3.731 3.960 0.000 0.000 0.256 310 G HA3 -0.229 3.731 3.960 0.000 0.000 0.256 310 G C -0.668 174.106 174.900 -0.211 0.000 1.128 310 G CA 0.217 45.334 45.100 0.029 0.000 0.944 310 G HN 1.100 nan 8.290 nan 0.000 0.500 311 H N -0.269 118.731 119.070 -0.116 0.000 2.517 311 H HA 0.433 4.989 4.556 0.000 0.000 0.282 311 H C 2.172 177.059 175.328 -0.735 0.000 1.023 311 H CA 1.017 56.773 56.048 -0.487 0.000 1.169 311 H CB 0.433 29.962 29.762 -0.389 0.000 1.454 311 H HN 1.158 nan 8.280 nan 0.000 0.556 312 G N 0.899 109.617 108.800 -0.138 0.000 2.684 312 G HA2 -0.393 3.568 3.960 0.000 0.000 0.332 312 G HA3 -0.393 3.568 3.960 0.000 0.000 0.332 312 G C 1.305 176.229 174.900 0.041 0.000 1.306 312 G CA 0.400 45.563 45.100 0.105 0.000 1.002 312 G HN 0.574 nan 8.290 nan 0.000 0.545 313 G N -0.767 108.218 108.800 0.307 0.000 3.702 313 G HA2 0.529 4.489 3.960 0.000 0.000 0.288 313 G HA3 0.529 4.489 3.960 0.000 0.000 0.288 313 G C 0.248 175.195 174.900 0.078 0.000 1.193 313 G CA 0.986 46.212 45.100 0.208 0.000 0.952 313 G HN 1.416 nan 8.290 nan 0.000 0.544 314 Y N -3.560 116.645 120.300 -0.160 0.000 2.777 314 Y HA 0.423 4.973 4.550 0.000 0.000 0.248 314 Y C 1.372 177.206 175.900 -0.111 0.000 1.127 314 Y CA -1.259 56.696 58.100 -0.242 0.000 1.149 314 Y CB -0.120 38.106 38.460 -0.391 0.000 1.230 314 Y HN -0.053 nan 8.280 nan 0.000 0.586 315 G N 1.635 110.306 108.800 -0.214 0.000 2.421 315 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 315 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 315 G C 1.351 176.205 174.900 -0.076 0.000 1.171 315 G CA 1.344 46.329 45.100 -0.192 0.000 0.775 315 G HN 0.443 nan 8.290 nan 0.000 0.543 316 L N 0.401 121.588 121.223 -0.060 0.000 2.056 316 L HA -0.069 4.271 4.340 0.000 0.000 0.207 316 L C 3.146 180.104 176.870 0.146 0.000 1.078 316 L CA 1.487 56.324 54.840 -0.005 0.000 0.749 316 L CB -0.753 41.256 42.059 -0.084 0.000 0.901 316 L HN 0.161 nan 8.230 nan 0.000 0.433 317 T N -0.402 114.117 114.554 -0.058 0.000 2.833 317 T HA -0.144 4.206 4.350 0.000 0.000 0.269 317 T C 1.772 176.478 174.700 0.010 0.000 1.054 317 T CA 1.332 63.238 62.100 -0.324 0.000 1.135 317 T CB 0.054 68.486 68.868 -0.728 0.000 0.869 317 T HN 0.255 nan 8.240 nan 0.000 0.466 318 I N 0.349 121.007 120.570 0.147 0.000 4.187 318 I HA 0.026 4.196 4.170 0.000 0.000 0.326 318 I C 2.393 178.588 176.117 0.130 0.000 1.302 318 I CA 0.009 61.453 61.300 0.241 0.000 1.196 318 I CB 0.035 38.270 38.000 0.393 0.000 1.095 318 I HN 0.352 nan 8.210 nan 0.000 0.411 319 H N 0.803 119.890 119.070 0.028 0.000 2.312 319 H HA -0.381 4.175 4.556 0.000 0.000 0.285 319 H C 1.881 177.247 175.328 0.063 0.000 1.120 319 H CA 2.563 58.608 56.048 -0.006 0.000 1.179 319 H CB -1.479 28.340 29.762 0.096 0.000 1.349 319 H HN 0.612 nan 8.280 nan 0.000 0.473 320 W N 2.756 123.544 121.300 -0.853 0.000 2.388 320 W HA -0.043 4.617 4.660 0.000 0.000 0.294 320 W C 2.735 179.075 176.519 -0.300 0.000 1.212 320 W CA 1.458 58.444 57.345 -0.598 0.000 1.271 320 W CB -0.424 28.604 29.460 -0.720 0.000 1.126 320 W HN 0.414 nan 8.180 nan 0.000 0.535 321 G N 0.073 108.800 108.800 -0.122 0.000 2.432 321 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 321 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 321 G C 1.457 175.976 174.900 -0.636 0.000 1.135 321 G CA 1.331 46.356 45.100 -0.124 0.000 0.767 321 G HN 0.320 nan 8.290 nan 0.000 0.550 322 C N 0.617 119.509 119.300 -0.680 0.000 2.476 322 C HA 0.286 4.746 4.460 0.000 0.000 0.278 322 C C 3.525 178.175 174.990 -0.567 0.000 1.274 322 C CA 0.703 59.221 59.018 -0.833 0.000 1.713 322 C CB -0.858 26.592 27.740 -0.483 0.000 2.039 322 C HN 0.565 nan 8.230 nan 0.000 0.484 323 A N 0.595 123.114 122.820 -0.503 0.000 1.948 323 A HA -0.162 4.158 4.320 0.000 0.000 0.220 323 A C 2.079 179.324 177.584 -0.565 0.000 1.177 323 A CA 1.623 53.363 52.037 -0.495 0.000 0.636 323 A CB -0.698 17.961 19.000 -0.569 0.000 0.815 323 A HN 0.649 nan 8.150 nan 0.000 0.449 324 L N -1.243 119.547 121.223 -0.722 0.000 2.141 324 L HA -0.168 4.172 4.340 0.000 0.000 0.209 324 L C 2.598 179.308 176.870 -0.266 0.000 1.094 324 L CA 1.606 56.135 54.840 -0.519 0.000 0.763 324 L CB -0.378 41.390 42.059 -0.485 0.000 0.908 324 L HN 0.471 nan 8.230 nan 0.000 0.437 325 E N 0.101 120.125 120.200 -0.293 0.000 2.046 325 E HA -0.137 4.213 4.350 0.000 0.000 0.190 325 E C 2.146 178.684 176.600 -0.103 0.000 0.982 325 E CA 0.979 57.289 56.400 -0.150 0.000 0.800 325 E CB -0.033 29.519 29.700 -0.247 0.000 0.756 325 E HN 0.130 nan 8.360 nan 0.000 0.449 326 V N 0.998 120.814 119.914 -0.163 0.000 2.287 326 V HA -0.286 3.834 4.120 0.000 0.000 0.248 326 V C 2.371 178.462 176.094 -0.004 0.000 1.053 326 V CA 1.889 64.140 62.300 -0.081 0.000 1.027 326 V CB -0.973 30.784 31.823 -0.111 0.000 0.646 326 V HN 0.463 nan 8.190 nan 0.000 0.447 327 A N -0.589 122.204 122.820 -0.045 0.000 1.978 327 A HA -0.293 4.027 4.320 0.000 0.000 0.220 327 A C 2.358 180.083 177.584 0.236 0.000 1.170 327 A CA 2.276 54.368 52.037 0.091 0.000 0.636 327 A CB -0.476 18.507 19.000 -0.027 0.000 0.810 327 A HN 0.544 nan 8.150 nan 0.000 0.448 328 K N -0.264 120.205 120.400 0.114 0.000 2.031 328 K HA -0.006 4.314 4.320 0.000 0.000 0.205 328 K C 1.868 178.540 176.600 0.120 0.000 1.049 328 K CA 1.160 57.523 56.287 0.128 0.000 0.939 328 K CB -0.283 32.263 32.500 0.077 0.000 0.717 328 K HN 0.505 nan 8.250 nan 0.000 0.438 329 L N 0.223 121.500 121.223 0.091 0.000 2.083 329 L HA -0.159 4.181 4.340 0.000 0.000 0.209 329 L C 2.428 179.336 176.870 0.063 0.000 1.083 329 L CA 1.068 55.944 54.840 0.060 0.000 0.752 329 L CB -0.539 41.545 42.059 0.041 0.000 0.899 329 L HN 0.192 nan 8.230 nan 0.000 0.433 330 F N 1.230 121.143 119.950 -0.061 0.000 2.216 330 F HA -0.092 4.435 4.527 0.000 0.000 0.300 330 F C 2.206 177.872 175.800 -0.224 0.000 1.085 330 F CA 1.351 59.269 58.000 -0.136 0.000 1.326 330 F CB -0.360 38.563 39.000 -0.128 0.000 1.027 330 F HN -0.032 nan 8.300 nan 0.000 0.497 331 G N 0.455 109.254 108.800 -0.002 0.000 2.418 331 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 331 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 331 G C 1.729 176.530 174.900 -0.164 0.000 1.158 331 G CA 0.804 45.842 45.100 -0.103 0.000 0.771 331 G HN 0.330 nan 8.290 nan 0.000 0.545 332 K N 0.062 120.406 120.400 -0.094 0.000 2.032 332 K HA -0.074 4.246 4.320 0.000 0.000 0.209 332 K C 2.578 179.081 176.600 -0.162 0.000 1.048 332 K CA 1.268 57.500 56.287 -0.093 0.000 0.927 332 K CB -0.515 31.954 32.500 -0.051 0.000 0.712 332 K HN 0.210 nan 8.250 nan 0.000 0.441 333 V N 2.396 122.170 119.914 -0.234 0.000 2.252 333 V HA -0.288 3.832 4.120 0.000 0.000 0.249 333 V C 2.356 178.260 176.094 -0.316 0.000 1.056 333 V CA 1.810 63.943 62.300 -0.278 0.000 1.022 333 V CB -0.578 31.025 31.823 -0.367 0.000 0.641 333 V HN 0.300 nan 8.190 nan 0.000 0.445 334 L N -0.195 120.754 121.223 -0.458 0.000 2.051 334 L HA -0.225 4.115 4.340 0.000 0.000 0.214 334 L C 2.754 179.492 176.870 -0.220 0.000 1.076 334 L CA 1.651 56.257 54.840 -0.391 0.000 0.758 334 L CB -0.836 40.938 42.059 -0.474 0.000 0.890 334 L HN 0.390 nan 8.230 nan 0.000 0.433 335 E N 0.232 120.329 120.200 -0.172 0.000 2.072 335 E HA -0.169 4.181 4.350 0.000 0.000 0.191 335 E C 2.001 178.545 176.600 -0.093 0.000 0.985 335 E CA 0.990 57.327 56.400 -0.104 0.000 0.801 335 E CB -0.215 29.442 29.700 -0.072 0.000 0.750 335 E HN 0.570 nan 8.360 nan 0.000 0.452 336 E N 0.875 121.012 120.200 -0.105 0.000 2.017 336 E HA -0.110 4.240 4.350 0.000 0.000 0.193 336 E C 1.947 178.495 176.600 -0.086 0.000 0.997 336 E CA 0.881 57.229 56.400 -0.086 0.000 0.804 336 E CB -0.172 29.473 29.700 -0.091 0.000 0.757 336 E HN 0.123 nan 8.360 nan 0.000 0.448 337 R N 0.958 121.393 120.500 -0.109 0.000 2.346 337 R HA 0.059 4.399 4.340 0.000 0.000 0.199 337 R C -0.023 176.224 176.300 -0.088 0.000 1.015 337 R CA 0.121 56.162 56.100 -0.098 0.000 1.058 337 R CB -0.395 29.835 30.300 -0.116 0.000 0.921 337 R HN 0.235 nan 8.270 nan 0.000 0.475 338 N N 0.705 119.353 118.700 -0.087 0.000 2.738 338 N HA -0.177 4.563 4.740 0.000 0.000 0.249 338 N C -0.231 175.236 175.510 -0.073 0.000 1.047 338 N CA 0.353 53.360 53.050 -0.071 0.000 0.707 338 N CB -0.712 37.744 38.487 -0.051 0.000 0.937 338 N HN 0.178 nan 8.380 nan 0.000 0.545 339 L N -0.750 120.414 121.223 -0.099 0.000 2.585 339 L HA 0.349 4.689 4.340 0.000 0.000 0.226 339 L C 0.993 177.818 176.870 -0.074 0.000 1.113 339 L CA 0.911 55.696 54.840 -0.092 0.000 0.876 339 L CB 0.262 42.243 42.059 -0.130 0.000 1.072 339 L HN 0.241 nan 8.230 nan 0.000 0.468 340 L N 0.000 121.180 121.223 -0.071 0.000 2.949 340 L HA 0.000 4.340 4.340 0.000 0.000 0.249 340 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 340 L CB 0.000 42.039 42.059 -0.034 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502