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 1vpn_1_C DATA FIRST_RESID 32 DATA SEQUENCE GGMEVLDLVT GPDSVTEIEA FLNPRMGQPP TPESLTEGGQ YYGWSRGINL DATA SEQUENCE ATSDTEDSPG NNTLPTWSMA KLQLPMLNED LTCDTLQMWE AVSVKTEVVG DATA SEQUENCE SGSLLDVHGF NKPTDTVNTK GISTPVEGSQ YHVFAVGGEP LDLQGLVTDA DATA SEQUENCE RTKYKEEGVV TIKTITKKDM VNKDQVLNPI SKAKLDKDGM YPVEIWHPDP DATA SEQUENCE AKNENTRYFG NYTGGTTTPP VLQFTNTLTT VLLDENGVGP LCKGEGLYLS DATA SEQUENCE CVDIMGWRVT RNYDVHHWRG LPRYFKITLR KRWVK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 32 G C 0.000 174.907 174.900 0.012 0.000 0.946 32 G CA 0.000 45.108 45.100 0.013 0.000 0.502 33 G N -0.133 108.674 108.800 0.012 0.000 2.313 33 G HA2 0.429 4.389 3.960 -0.000 0.000 0.250 33 G HA3 0.429 4.389 3.960 -0.000 0.000 0.250 33 G C 0.403 175.312 174.900 0.015 0.000 1.281 33 G CA -0.109 44.998 45.100 0.011 0.000 0.917 33 G HN 0.409 nan 8.290 nan 0.000 0.501 34 M N 2.056 121.664 119.600 0.013 0.000 3.520 34 M HA 0.096 4.576 4.480 -0.000 0.000 0.188 34 M C 0.806 177.117 176.300 0.019 0.000 1.400 34 M CA -0.205 55.105 55.300 0.016 0.000 1.553 34 M CB -0.886 31.721 32.600 0.012 0.000 1.333 34 M HN 0.618 nan 8.290 nan 0.000 0.452 35 E N -0.062 120.151 120.200 0.022 0.000 2.200 35 E HA 0.303 4.653 4.350 -0.000 0.000 0.283 35 E C -1.155 175.467 176.600 0.036 0.000 1.015 35 E CA -0.463 55.951 56.400 0.024 0.000 0.819 35 E CB 1.095 30.806 29.700 0.019 0.000 1.081 35 E HN 0.128 nan 8.360 nan 0.000 0.397 36 V N 6.588 126.523 119.914 0.036 0.000 2.432 36 V HA 0.205 4.325 4.120 -0.000 0.000 0.275 36 V C 0.656 176.785 176.094 0.057 0.000 1.043 36 V CA -0.120 62.209 62.300 0.048 0.000 0.925 36 V CB 0.765 32.612 31.823 0.039 0.000 0.985 36 V HN 0.696 nan 8.190 nan 0.000 0.466 37 L N 2.274 123.551 121.223 0.090 0.000 2.760 37 L HA 0.608 4.948 4.340 -0.000 0.000 0.213 37 L C 0.008 176.953 176.870 0.125 0.000 2.003 37 L CA -0.919 53.979 54.840 0.097 0.000 2.737 37 L CB 0.412 42.535 42.059 0.107 0.000 2.794 37 L HN 0.421 nan 8.230 nan 0.000 0.633 38 D N 0.448 120.954 120.400 0.176 0.000 2.354 38 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 38 D C -0.391 176.069 176.300 0.266 0.000 1.138 38 D CA -0.169 53.951 54.000 0.199 0.000 0.958 38 D CB 0.779 41.688 40.800 0.182 0.000 1.144 38 D HN 0.109 nan 8.370 nan 0.000 0.458 39 L N 0.793 122.112 121.223 0.160 0.000 2.380 39 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 39 L C 0.029 176.945 176.870 0.076 0.000 1.138 39 L CA -0.808 54.074 54.840 0.070 0.000 0.832 39 L CB 0.731 42.817 42.059 0.044 0.000 1.124 39 L HN -0.002 nan 8.230 nan 0.000 0.454 40 V N 2.027 121.848 119.914 -0.156 0.000 2.572 40 V HA 0.161 4.281 4.120 -0.000 0.000 0.291 40 V C 0.720 176.774 176.094 -0.067 0.000 1.039 40 V CA -0.265 61.892 62.300 -0.238 0.000 1.055 40 V CB 1.076 32.515 31.823 -0.641 0.000 0.969 40 V HN 0.948 nan 8.190 nan 0.000 0.482 41 T N 1.526 116.102 114.554 0.036 0.000 2.950 41 T HA 0.910 5.260 4.350 -0.000 0.000 0.288 41 T C 0.130 174.841 174.700 0.020 0.000 1.035 41 T CA 0.010 62.130 62.100 0.033 0.000 1.028 41 T CB 1.842 70.748 68.868 0.063 0.000 1.109 41 T HN 1.765 nan 8.240 nan 0.000 0.514 42 G N 0.994 109.804 108.800 0.017 0.000 2.434 42 G HA2 0.192 4.152 3.960 -0.000 0.000 0.671 42 G HA3 0.192 4.152 3.960 -0.000 0.000 0.671 42 G C -3.179 171.726 174.900 0.008 0.000 1.280 42 G CA -1.052 44.057 45.100 0.015 0.000 0.975 42 G HN 0.838 nan 8.290 nan 0.000 0.510 43 P HA 0.348 nan 4.420 nan 0.000 0.267 43 P C -0.349 176.961 177.300 0.016 0.000 1.205 43 P CA 0.867 63.976 63.100 0.016 0.000 0.765 43 P CB 0.318 32.028 31.700 0.016 0.000 0.828 44 D N 0.844 121.265 120.400 0.036 0.000 2.945 44 D HA -0.146 4.494 4.640 -0.000 0.000 0.225 44 D C 0.711 177.057 176.300 0.077 0.000 1.158 44 D CA 1.475 55.517 54.000 0.070 0.000 0.805 44 D CB -1.697 39.146 40.800 0.072 0.000 1.098 44 D HN 0.521 nan 8.370 nan 0.000 0.426 45 S N -2.046 113.672 115.700 0.031 0.000 2.496 45 S HA 0.228 4.698 4.470 -0.000 0.000 0.224 45 S C 0.835 175.484 174.600 0.082 0.000 0.996 45 S CA 0.007 58.189 58.200 -0.031 0.000 0.927 45 S CB 0.954 64.116 63.200 -0.064 0.000 0.774 45 S HN 0.159 nan 8.310 nan 0.000 0.524 46 V N 0.749 120.755 119.914 0.155 0.000 2.735 46 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 46 V C -0.212 175.995 176.094 0.188 0.000 1.061 46 V CA -0.414 62.004 62.300 0.197 0.000 0.913 46 V CB 1.867 33.753 31.823 0.104 0.000 1.005 46 V HN 0.384 nan 8.190 nan 0.000 0.428 47 T N 2.638 117.272 114.554 0.134 0.000 2.841 47 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 47 T C -1.721 172.935 174.700 -0.072 0.000 1.166 47 T CA -0.465 61.625 62.100 -0.016 0.000 1.007 47 T CB 2.095 70.858 68.868 -0.175 0.000 1.253 47 T HN 0.817 nan 8.240 nan 0.000 0.511 48 E N 1.834 121.981 120.200 -0.088 0.000 2.256 48 E HA 0.555 4.905 4.350 -0.000 0.000 0.268 48 E C -1.349 175.189 176.600 -0.103 0.000 0.877 48 E CA -0.755 55.601 56.400 -0.072 0.000 0.757 48 E CB 1.032 30.720 29.700 -0.021 0.000 1.183 48 E HN 0.397 nan 8.360 nan 0.000 0.418 49 I N 3.082 123.583 120.570 -0.116 0.000 2.509 49 I HA 0.366 4.536 4.170 -0.000 0.000 0.293 49 I C -0.213 175.841 176.117 -0.105 0.000 1.020 49 I CA -0.546 60.675 61.300 -0.131 0.000 1.088 49 I CB 1.707 39.593 38.000 -0.189 0.000 1.267 49 I HN 0.626 nan 8.210 nan 0.000 0.430 50 E N 3.598 123.745 120.200 -0.089 0.000 2.277 50 E HA 0.880 5.230 4.350 -0.000 0.000 0.266 50 E C -1.065 175.476 176.600 -0.099 0.000 0.901 50 E CA -0.884 55.455 56.400 -0.102 0.000 0.782 50 E CB 3.126 32.849 29.700 0.037 0.000 1.228 50 E HN 0.745 nan 8.360 nan 0.000 0.424 51 A N 1.602 124.340 122.820 -0.137 0.000 2.583 51 A HA 0.589 4.909 4.320 -0.000 0.000 0.292 51 A C -1.890 175.735 177.584 0.069 0.000 1.045 51 A CA -0.896 51.090 52.037 -0.084 0.000 0.672 51 A CB 0.690 19.565 19.000 -0.209 0.000 1.283 51 A HN 0.549 nan 8.150 nan 0.000 0.419 52 F N -0.261 119.740 119.950 0.085 0.000 2.551 52 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 52 F C -1.458 174.428 175.800 0.143 0.000 1.089 52 F CA -1.415 56.690 58.000 0.175 0.000 0.915 52 F CB 1.291 40.406 39.000 0.191 0.000 1.186 52 F HN 0.276 nan 8.300 nan 0.000 0.456 53 L N 4.230 125.628 121.223 0.292 0.000 2.319 53 L HA 0.413 4.752 4.340 -0.000 0.000 0.281 53 L C -0.396 176.625 176.870 0.251 0.000 1.005 53 L CA -0.552 54.393 54.840 0.175 0.000 0.828 53 L CB 1.172 43.358 42.059 0.212 0.000 1.227 53 L HN 0.628 nan 8.230 nan 0.000 0.415 54 N N 4.689 123.528 118.700 0.231 0.000 2.525 54 N HA 0.302 5.042 4.740 -0.000 0.000 0.271 54 N C -2.347 173.239 175.510 0.125 0.000 1.194 54 N CA -1.118 52.050 53.050 0.196 0.000 0.964 54 N CB 0.846 39.473 38.487 0.234 0.000 1.126 54 N HN 0.328 nan 8.380 nan 0.000 0.452 55 P HA 0.147 nan 4.420 nan 0.000 0.272 55 P C -0.618 176.723 177.300 0.069 0.000 1.223 55 P CA -0.166 62.949 63.100 0.025 0.000 0.784 55 P CB 0.820 32.484 31.700 -0.061 0.000 0.923 56 R N 3.105 123.650 120.500 0.075 0.000 2.724 56 R HA 0.283 4.623 4.340 -0.000 0.000 0.284 56 R C 0.859 177.205 176.300 0.076 0.000 1.481 56 R CA -0.600 55.571 56.100 0.118 0.000 1.652 56 R CB 0.485 30.862 30.300 0.128 0.000 1.175 56 R HN 0.467 nan 8.270 nan 0.000 0.613 57 M N -0.852 118.806 119.600 0.097 0.000 2.506 57 M HA 0.145 4.625 4.480 -0.000 0.000 0.260 57 M C 1.154 177.558 176.300 0.173 0.000 1.104 57 M CA 0.944 56.303 55.300 0.099 0.000 1.112 57 M CB 0.073 32.767 32.600 0.156 0.000 1.401 57 M HN 0.650 nan 8.290 nan 0.000 0.473 58 G N -0.670 108.251 108.800 0.202 0.000 4.077 58 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.199 58 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.199 58 G C 0.083 175.111 174.900 0.213 0.000 1.302 58 G CA -0.532 44.690 45.100 0.204 0.000 0.918 58 G HN 0.364 nan 8.290 nan 0.000 0.369 59 Q N 3.127 123.098 119.800 0.285 0.000 2.293 59 Q HA 0.583 4.923 4.340 -0.000 0.000 0.263 59 Q C -2.337 173.828 176.000 0.276 0.000 1.002 59 Q CA -1.662 54.311 55.803 0.283 0.000 0.910 59 Q CB 1.167 30.143 28.738 0.397 0.000 1.185 59 Q HN 0.297 nan 8.270 nan 0.000 0.401 60 P HA 0.107 nan 4.420 nan 0.000 0.273 60 P C -2.174 175.026 177.300 -0.167 0.000 1.250 60 P CA -1.077 62.055 63.100 0.053 0.000 0.793 60 P CB 0.333 32.048 31.700 0.025 0.000 1.011 61 P HA -0.079 nan 4.420 nan 0.000 0.220 61 P C 0.224 177.244 177.300 -0.468 0.000 1.148 61 P CA 1.535 64.067 63.100 -0.947 0.000 0.803 61 P CB -0.136 31.253 31.700 -0.519 0.000 0.782 62 T N -4.348 110.080 114.554 -0.209 0.000 2.912 62 T HA 0.549 4.899 4.350 -0.000 0.000 0.288 62 T C -2.829 171.852 174.700 -0.032 0.000 1.030 62 T CA -2.557 59.486 62.100 -0.095 0.000 1.020 62 T CB 1.515 70.349 68.868 -0.057 0.000 1.056 62 T HN -0.202 nan 8.240 nan 0.000 0.480 63 P HA 0.165 nan 4.420 nan 0.000 0.271 63 P C 0.612 177.913 177.300 0.002 0.000 1.218 63 P CA -0.294 62.809 63.100 0.005 0.000 0.780 63 P CB 0.976 32.692 31.700 0.027 0.000 0.901 64 E N 0.571 120.770 120.200 -0.002 0.000 2.274 64 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 64 E C 0.740 177.361 176.600 0.034 0.000 0.996 64 E CA -0.075 56.331 56.400 0.010 0.000 0.840 64 E CB -0.300 29.407 29.700 0.011 0.000 0.772 64 E HN 0.337 nan 8.360 nan 0.000 0.491 65 S N 0.730 116.449 115.700 0.030 0.000 2.626 65 S HA -0.071 4.399 4.470 -0.000 0.000 0.303 65 S C 0.909 175.529 174.600 0.033 0.000 1.256 65 S CA -0.273 57.945 58.200 0.030 0.000 1.069 65 S CB 0.279 63.496 63.200 0.028 0.000 0.807 65 S HN 0.379 nan 8.310 nan 0.000 0.500 66 L N 4.353 125.587 121.223 0.018 0.000 2.610 66 L HA 0.039 4.379 4.340 -0.000 0.000 0.232 66 L C 2.086 178.940 176.870 -0.027 0.000 1.149 66 L CA 0.954 55.792 54.840 -0.004 0.000 0.872 66 L CB -0.735 41.317 42.059 -0.011 0.000 0.992 66 L HN 0.927 nan 8.230 nan 0.000 0.447 67 T N -6.460 108.093 114.554 -0.002 0.000 2.955 67 T HA 0.093 4.443 4.350 -0.000 0.000 0.251 67 T C 1.286 176.010 174.700 0.039 0.000 1.002 67 T CA -0.241 61.859 62.100 0.001 0.000 0.970 67 T CB 0.267 69.135 68.868 -0.000 0.000 1.091 67 T HN -0.006 nan 8.240 nan 0.000 0.495 68 E N 1.261 121.493 120.200 0.053 0.000 2.444 68 E HA 0.412 4.762 4.350 -0.000 0.000 0.191 68 E C 1.434 178.109 176.600 0.125 0.000 1.041 68 E CA 0.524 56.970 56.400 0.078 0.000 0.883 68 E CB 0.522 30.255 29.700 0.055 0.000 1.024 68 E HN 0.743 nan 8.360 nan 0.000 0.470 69 G N 0.006 108.909 108.800 0.172 0.000 2.705 69 G HA2 -0.210 3.749 3.960 -0.000 0.000 0.193 69 G HA3 -0.210 3.749 3.960 -0.000 0.000 0.193 69 G C 1.299 176.371 174.900 0.287 0.000 1.015 69 G CA -0.051 45.230 45.100 0.303 0.000 0.743 69 G HN 0.368 nan 8.290 nan 0.000 0.476 70 G N 1.308 110.200 108.800 0.154 0.000 2.462 70 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.220 70 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.220 70 G C 1.663 176.652 174.900 0.148 0.000 1.121 70 G CA 1.842 47.030 45.100 0.146 0.000 0.758 70 G HN 0.835 nan 8.290 nan 0.000 0.559 71 Q N -0.168 119.630 119.800 -0.003 0.000 2.439 71 Q HA -0.109 4.231 4.340 -0.000 0.000 0.211 71 Q C 1.260 177.125 176.000 -0.226 0.000 0.978 71 Q CA 0.943 56.646 55.803 -0.167 0.000 0.897 71 Q CB -0.477 28.043 28.738 -0.363 0.000 0.956 71 Q HN 0.607 nan 8.270 nan 0.000 0.483 72 Y N -0.696 119.697 120.300 0.156 0.000 2.457 72 Y HA 0.134 4.684 4.550 -0.000 0.000 0.263 72 Y C 0.384 176.575 175.900 0.485 0.000 1.164 72 Y CA -0.943 57.293 58.100 0.226 0.000 1.274 72 Y CB -0.002 38.581 38.460 0.205 0.000 1.097 72 Y HN 0.038 nan 8.280 nan 0.000 0.523 73 Y N 1.744 122.274 120.300 0.384 0.000 2.721 73 Y HA 0.334 4.884 4.550 -0.000 0.000 0.329 73 Y C 1.242 177.345 175.900 0.338 0.000 1.211 73 Y CA 0.622 58.909 58.100 0.313 0.000 1.512 73 Y CB 0.249 38.830 38.460 0.202 0.000 1.249 73 Y HN 0.392 nan 8.280 nan 0.000 0.549 74 G N 3.070 111.855 108.800 -0.026 0.000 2.195 74 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.224 74 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.224 74 G C -0.510 174.235 174.900 -0.258 0.000 0.990 74 G CA -0.090 44.833 45.100 -0.295 0.000 0.639 74 G HN 0.598 nan 8.290 nan 0.000 0.514 75 W N 0.492 121.900 121.300 0.180 0.000 3.040 75 W HA 0.747 5.407 4.660 -0.000 0.000 0.344 75 W C 0.579 177.303 176.519 0.342 0.000 1.201 75 W CA -0.270 57.241 57.345 0.277 0.000 1.119 75 W CB 0.774 30.420 29.460 0.310 0.000 1.478 75 W HN 0.541 nan 8.180 nan 0.000 0.586 76 S N 0.890 117.003 115.700 0.688 0.000 2.713 76 S HA 0.692 5.162 4.470 -0.000 0.000 0.283 76 S C 0.061 174.954 174.600 0.488 0.000 1.161 76 S CA -0.869 57.649 58.200 0.530 0.000 0.999 76 S CB 1.240 64.821 63.200 0.635 0.000 1.039 76 S HN 0.330 nan 8.310 nan 0.000 0.548 77 R N 0.181 120.828 120.500 0.246 0.000 2.580 77 R HA 0.454 4.794 4.340 -0.000 0.000 0.267 77 R C 0.949 177.178 176.300 -0.119 0.000 1.125 77 R CA -0.219 55.901 56.100 0.033 0.000 1.188 77 R CB -0.439 29.816 30.300 -0.076 0.000 1.155 77 R HN 0.957 nan 8.270 nan 0.000 0.586 78 G N 1.099 109.702 108.800 -0.329 0.000 2.225 78 G HA2 0.034 3.994 3.960 -0.000 0.000 0.245 78 G HA3 0.034 3.994 3.960 -0.000 0.000 0.245 78 G C 0.354 175.123 174.900 -0.219 0.000 1.249 78 G CA -0.275 44.533 45.100 -0.487 0.000 0.919 78 G HN 0.423 nan 8.290 nan 0.000 0.486 79 I N 3.021 123.460 120.570 -0.219 0.000 2.587 79 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 79 I C 0.509 176.558 176.117 -0.113 0.000 1.134 79 I CA -0.288 60.943 61.300 -0.116 0.000 1.410 79 I CB 0.198 38.080 38.000 -0.197 0.000 1.392 79 I HN 0.583 nan 8.210 nan 0.000 0.545 80 N N 8.467 127.131 118.700 -0.060 0.000 2.456 80 N HA 0.418 5.158 4.740 -0.000 0.000 0.288 80 N C -1.011 174.457 175.510 -0.069 0.000 1.059 80 N CA -0.610 52.402 53.050 -0.063 0.000 0.946 80 N CB 1.849 40.313 38.487 -0.038 0.000 1.150 80 N HN 0.429 nan 8.380 nan 0.000 0.479 81 L N 0.800 121.969 121.223 -0.090 0.000 2.399 81 L HA 0.553 4.893 4.340 -0.000 0.000 0.265 81 L C 1.038 177.860 176.870 -0.080 0.000 1.089 81 L CA -1.311 53.472 54.840 -0.094 0.000 0.802 81 L CB 1.000 42.987 42.059 -0.119 0.000 1.180 81 L HN 0.615 nan 8.230 nan 0.000 0.454 82 A N 0.394 123.167 122.820 -0.078 0.000 2.483 82 A HA 0.255 4.575 4.320 -0.000 0.000 0.238 82 A C 1.059 178.601 177.584 -0.071 0.000 1.070 82 A CA 0.283 52.276 52.037 -0.073 0.000 0.770 82 A CB 0.113 19.069 19.000 -0.073 0.000 1.008 82 A HN 0.899 nan 8.150 nan 0.000 0.497 83 T N -1.476 113.040 114.554 -0.063 0.000 3.081 83 T HA 0.366 4.716 4.350 -0.000 0.000 0.250 83 T C 0.568 175.235 174.700 -0.055 0.000 1.100 83 T CA 0.652 62.716 62.100 -0.060 0.000 1.038 83 T CB -0.625 68.212 68.868 -0.052 0.000 0.962 83 T HN 1.765 nan 8.240 nan 0.000 0.516 84 S N -0.173 115.494 115.700 -0.053 0.000 2.655 84 S HA 0.325 4.795 4.470 -0.000 0.000 0.266 84 S C -0.095 174.476 174.600 -0.048 0.000 1.149 84 S CA -0.215 57.956 58.200 -0.047 0.000 0.818 84 S CB 0.921 64.097 63.200 -0.041 0.000 1.130 84 S HN -0.007 nan 8.310 nan 0.000 0.476 85 D N 0.580 120.955 120.400 -0.042 0.000 2.310 85 D HA -0.012 4.628 4.640 -0.000 0.000 0.212 85 D C 1.483 177.757 176.300 -0.043 0.000 0.965 85 D CA 2.017 55.992 54.000 -0.041 0.000 0.879 85 D CB 0.019 40.798 40.800 -0.034 0.000 0.921 85 D HN 0.717 nan 8.370 nan 0.000 0.510 86 T N -3.670 110.859 114.554 -0.043 0.000 3.084 86 T HA 0.230 4.580 4.350 -0.000 0.000 0.270 86 T C 0.233 174.904 174.700 -0.049 0.000 1.008 86 T CA -0.494 61.581 62.100 -0.043 0.000 0.900 86 T CB 0.389 69.236 68.868 -0.034 0.000 1.084 86 T HN -0.139 nan 8.240 nan 0.000 0.538 87 E N 2.321 122.488 120.200 -0.054 0.000 2.795 87 E HA 0.318 4.668 4.350 -0.000 0.000 0.226 87 E C -1.533 175.025 176.600 -0.071 0.000 1.088 87 E CA -0.210 56.156 56.400 -0.058 0.000 0.812 87 E CB 1.206 30.878 29.700 -0.048 0.000 1.328 87 E HN 0.350 nan 8.360 nan 0.000 0.410 88 D N 0.749 121.093 120.400 -0.092 0.000 2.464 88 D HA 0.203 4.843 4.640 -0.000 0.000 0.243 88 D C -0.996 175.218 176.300 -0.143 0.000 1.104 88 D CA -0.487 53.446 54.000 -0.113 0.000 0.883 88 D CB 0.639 41.362 40.800 -0.129 0.000 1.050 88 D HN -0.154 nan 8.370 nan 0.000 0.524 89 S N 5.470 121.108 115.700 -0.104 0.000 2.406 89 S HA 0.380 4.850 4.470 -0.000 0.000 0.224 89 S C -2.423 172.145 174.600 -0.054 0.000 1.426 89 S CA -1.044 57.101 58.200 -0.091 0.000 1.179 89 S CB 1.165 64.332 63.200 -0.054 0.000 1.042 89 S HN 0.445 nan 8.310 nan 0.000 0.479 90 P HA 0.241 nan 4.420 nan 0.000 0.275 90 P C 0.355 177.694 177.300 0.065 0.000 1.227 90 P CA -0.115 62.998 63.100 0.022 0.000 0.781 90 P CB 0.673 32.411 31.700 0.063 0.000 0.906 91 G N 2.417 111.255 108.800 0.063 0.000 2.483 91 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.248 91 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.248 91 G C 0.997 175.958 174.900 0.102 0.000 1.248 91 G CA -0.419 44.723 45.100 0.069 0.000 0.838 91 G HN 0.410 nan 8.290 nan 0.000 0.566 92 N N 1.244 120.000 118.700 0.095 0.000 2.137 92 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 92 N C 1.920 177.494 175.510 0.106 0.000 1.017 92 N CA 1.529 54.639 53.050 0.100 0.000 0.859 92 N CB -0.108 38.425 38.487 0.076 0.000 1.002 92 N HN 0.714 nan 8.380 nan 0.000 0.428 93 N N -0.166 118.594 118.700 0.100 0.000 2.515 93 N HA -0.039 4.700 4.740 -0.000 0.000 0.191 93 N C 0.764 176.368 175.510 0.156 0.000 1.182 93 N CA 0.781 53.903 53.050 0.119 0.000 0.879 93 N CB -0.616 37.927 38.487 0.095 0.000 0.984 93 N HN 0.269 nan 8.380 nan 0.000 0.453 94 T N -3.273 111.381 114.554 0.168 0.000 3.044 94 T HA 0.310 4.660 4.350 -0.000 0.000 0.260 94 T C 0.263 175.155 174.700 0.320 0.000 1.019 94 T CA -0.429 61.818 62.100 0.244 0.000 0.921 94 T CB -0.117 68.859 68.868 0.179 0.000 1.053 94 T HN 0.056 nan 8.240 nan 0.000 0.533 95 L N 2.330 123.671 121.223 0.197 0.000 2.298 95 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 95 L C -2.770 174.091 176.870 -0.015 0.000 1.013 95 L CA -2.542 52.362 54.840 0.107 0.000 0.824 95 L CB 1.672 43.801 42.059 0.116 0.000 1.221 95 L HN -0.119 nan 8.230 nan 0.000 0.418 96 P HA 0.156 nan 4.420 nan 0.000 0.271 96 P C -0.487 176.723 177.300 -0.150 0.000 1.216 96 P CA -0.137 62.821 63.100 -0.238 0.000 0.776 96 P CB 1.018 32.398 31.700 -0.533 0.000 0.881 97 T N -1.061 113.464 114.554 -0.049 0.000 2.926 97 T HA 0.488 4.838 4.350 -0.000 0.000 0.289 97 T C -0.812 173.935 174.700 0.077 0.000 1.054 97 T CA -0.932 61.200 62.100 0.054 0.000 1.015 97 T CB 0.575 69.526 68.868 0.139 0.000 1.167 97 T HN 0.158 nan 8.240 nan 0.000 0.526 98 W N 1.257 122.623 121.300 0.109 0.000 2.190 98 W HA 0.478 5.138 4.660 -0.000 0.000 0.330 98 W C 0.525 177.098 176.519 0.090 0.000 1.299 98 W CA 0.021 57.424 57.345 0.095 0.000 1.215 98 W CB 0.586 30.086 29.460 0.067 0.000 1.147 98 W HN 0.568 nan 8.180 nan 0.000 0.563 99 S N 3.592 119.510 115.700 0.362 0.000 2.525 99 S HA 0.737 5.207 4.470 -0.000 0.000 0.290 99 S C -0.379 174.363 174.600 0.235 0.000 1.152 99 S CA -0.788 57.559 58.200 0.245 0.000 1.072 99 S CB 0.964 64.286 63.200 0.203 0.000 1.027 99 S HN 0.377 nan 8.310 nan 0.000 0.500 100 M N 1.242 120.920 119.600 0.130 0.000 2.603 100 M HA 0.922 5.402 4.480 -0.000 0.000 0.275 100 M C -1.564 174.726 176.300 -0.016 0.000 1.226 100 M CA -0.863 54.471 55.300 0.056 0.000 0.870 100 M CB 1.236 33.863 32.600 0.046 0.000 1.716 100 M HN 0.544 nan 8.290 nan 0.000 0.482 101 A N 1.386 124.153 122.820 -0.089 0.000 2.547 101 A HA 0.819 5.139 4.320 -0.000 0.000 0.297 101 A C -1.736 175.702 177.584 -0.243 0.000 1.056 101 A CA -0.817 51.124 52.037 -0.159 0.000 0.688 101 A CB 1.701 20.573 19.000 -0.213 0.000 1.282 101 A HN 0.984 nan 8.150 nan 0.000 0.400 102 K N 2.842 123.060 120.400 -0.304 0.000 2.367 102 K HA 0.666 4.986 4.320 -0.000 0.000 0.263 102 K C -1.543 174.829 176.600 -0.380 0.000 1.000 102 K CA -0.380 55.591 56.287 -0.527 0.000 0.891 102 K CB 0.566 32.741 32.500 -0.541 0.000 1.117 102 K HN 0.679 nan 8.250 nan 0.000 0.443 103 L N 3.884 124.881 121.223 -0.377 0.000 2.307 103 L HA 0.353 4.693 4.340 -0.000 0.000 0.284 103 L C 0.028 176.745 176.870 -0.254 0.000 1.023 103 L CA -1.188 53.485 54.840 -0.278 0.000 0.810 103 L CB 1.710 43.612 42.059 -0.261 0.000 1.231 103 L HN 0.512 nan 8.230 nan 0.000 0.423 104 Q N 3.467 123.147 119.800 -0.199 0.000 2.293 104 Q HA 0.558 4.898 4.340 -0.000 0.000 0.251 104 Q C -0.610 175.281 176.000 -0.181 0.000 0.930 104 Q CA -0.143 55.564 55.803 -0.161 0.000 0.893 104 Q CB 2.143 30.813 28.738 -0.113 0.000 1.215 104 Q HN 0.496 nan 8.270 nan 0.000 0.425 105 L N 3.341 124.459 121.223 -0.176 0.000 2.322 105 L HA 0.527 4.867 4.340 -0.000 0.000 0.269 105 L C -1.952 174.877 176.870 -0.070 0.000 1.012 105 L CA -2.170 52.504 54.840 -0.276 0.000 0.815 105 L CB 1.475 43.211 42.059 -0.539 0.000 1.295 105 L HN 0.424 nan 8.230 nan 0.000 0.438 106 P HA 0.038 nan 4.420 nan 0.000 0.267 106 P C -0.519 176.955 177.300 0.290 0.000 1.200 106 P CA -0.140 63.052 63.100 0.152 0.000 0.772 106 P CB 0.632 32.445 31.700 0.190 0.000 0.855 107 M N 2.012 121.704 119.600 0.154 0.000 2.240 107 M HA 0.062 4.542 4.480 -0.000 0.000 0.317 107 M C 1.255 177.599 176.300 0.073 0.000 1.087 107 M CA 0.772 56.138 55.300 0.109 0.000 1.176 107 M CB 0.231 32.863 32.600 0.053 0.000 1.439 107 M HN 0.390 nan 8.290 nan 0.000 0.452 108 L N 0.080 121.301 121.223 -0.004 0.000 2.692 108 L HA 0.174 4.514 4.340 -0.000 0.000 0.175 108 L C 0.282 177.100 176.870 -0.087 0.000 1.112 108 L CA -0.160 54.615 54.840 -0.109 0.000 0.908 108 L CB -0.186 41.718 42.059 -0.258 0.000 1.672 108 L HN 0.565 nan 8.230 nan 0.000 0.500 109 N N 2.105 120.768 118.700 -0.062 0.000 2.401 109 N HA 0.065 4.805 4.740 -0.000 0.000 0.255 109 N C 0.348 175.853 175.510 -0.008 0.000 1.110 109 N CA 0.082 53.113 53.050 -0.031 0.000 0.949 109 N CB 1.807 40.281 38.487 -0.021 0.000 1.110 109 N HN 0.238 nan 8.380 nan 0.000 0.490 110 E N 0.939 121.138 120.200 -0.001 0.000 2.022 110 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 110 E C -0.117 176.489 176.600 0.010 0.000 0.973 110 E CA 0.881 57.284 56.400 0.006 0.000 0.816 110 E CB -0.130 29.575 29.700 0.008 0.000 0.781 110 E HN 0.533 nan 8.360 nan 0.000 0.456 111 D N 0.994 121.403 120.400 0.016 0.000 2.383 111 D HA 0.030 4.670 4.640 -0.000 0.000 0.245 111 D C 0.978 177.289 176.300 0.019 0.000 1.263 111 D CA 0.055 54.065 54.000 0.017 0.000 0.936 111 D CB 0.071 40.883 40.800 0.021 0.000 1.053 111 D HN -0.011 nan 8.370 nan 0.000 0.507 112 L N 2.331 123.562 121.223 0.014 0.000 2.275 112 L HA -0.057 4.283 4.340 -0.000 0.000 0.215 112 L C 1.626 178.505 176.870 0.015 0.000 1.119 112 L CA 0.978 55.827 54.840 0.014 0.000 0.790 112 L CB -0.475 41.590 42.059 0.010 0.000 0.919 112 L HN 0.461 nan 8.230 nan 0.000 0.443 113 T N -3.613 110.949 114.554 0.014 0.000 3.284 113 T HA 0.188 4.538 4.350 -0.000 0.000 0.249 113 T C 0.106 174.814 174.700 0.014 0.000 0.944 113 T CA -0.439 61.668 62.100 0.012 0.000 0.919 113 T CB -0.643 68.229 68.868 0.008 0.000 1.089 113 T HN 0.093 nan 8.240 nan 0.000 0.576 114 C N 1.329 120.642 119.300 0.021 0.000 2.370 114 C HA 0.356 4.816 4.460 -0.000 0.000 0.354 114 C C 1.972 176.976 174.990 0.023 0.000 1.218 114 C CA -0.216 58.816 59.018 0.024 0.000 2.154 114 C CB 0.956 28.721 27.740 0.042 0.000 2.391 114 C HN 0.781 nan 8.230 nan 0.000 0.540 115 D N 0.784 121.190 120.400 0.010 0.000 2.221 115 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 115 D C 0.308 176.617 176.300 0.015 0.000 0.982 115 D CA 1.433 55.434 54.000 0.003 0.000 0.857 115 D CB 0.341 41.131 40.800 -0.017 0.000 0.934 115 D HN 0.663 nan 8.370 nan 0.000 0.475 116 T N 0.058 114.632 114.554 0.033 0.000 2.879 116 T HA 0.510 4.860 4.350 -0.000 0.000 0.290 116 T C -0.406 174.411 174.700 0.195 0.000 0.993 116 T CA -0.726 61.426 62.100 0.087 0.000 0.975 116 T CB 1.747 70.618 68.868 0.005 0.000 0.981 116 T HN -0.062 nan 8.240 nan 0.000 0.439 117 L N 1.841 123.182 121.223 0.195 0.000 2.260 117 L HA 0.631 4.971 4.340 -0.000 0.000 0.265 117 L C -0.041 176.890 176.870 0.100 0.000 1.015 117 L CA -1.242 53.686 54.840 0.146 0.000 0.826 117 L CB 1.537 43.628 42.059 0.053 0.000 1.373 117 L HN 0.434 nan 8.230 nan 0.000 0.450 118 Q N 0.843 120.576 119.800 -0.112 0.000 2.342 118 Q HA 0.687 5.027 4.340 -0.000 0.000 0.267 118 Q C -1.341 174.490 176.000 -0.280 0.000 1.038 118 Q CA -0.430 55.170 55.803 -0.339 0.000 0.832 118 Q CB 2.963 31.334 28.738 -0.613 0.000 1.323 118 Q HN 0.456 nan 8.270 nan 0.000 0.448 119 M N 0.904 120.334 119.600 -0.284 0.000 2.501 119 M HA 0.396 4.876 4.480 -0.000 0.000 0.293 119 M C -1.554 174.621 176.300 -0.209 0.000 1.192 119 M CA -0.602 54.587 55.300 -0.185 0.000 0.886 119 M CB 2.187 34.759 32.600 -0.048 0.000 1.710 119 M HN 0.557 nan 8.290 nan 0.000 0.457 120 W N 1.658 122.924 121.300 -0.057 0.000 2.238 120 W HA 0.274 4.934 4.660 -0.000 0.000 0.321 120 W C 0.276 176.778 176.519 -0.029 0.000 1.293 120 W CA 0.140 57.455 57.345 -0.051 0.000 1.204 120 W CB 0.453 29.887 29.460 -0.044 0.000 1.167 120 W HN 0.460 nan 8.180 nan 0.000 0.553 121 E N 2.581 122.953 120.200 0.287 0.000 2.191 121 E HA 0.523 4.873 4.350 -0.000 0.000 0.263 121 E C -0.930 175.767 176.600 0.162 0.000 0.881 121 E CA -0.817 55.682 56.400 0.165 0.000 0.757 121 E CB 1.150 30.908 29.700 0.096 0.000 1.147 121 E HN 0.485 nan 8.360 nan 0.000 0.414 122 A N 4.171 127.064 122.820 0.122 0.000 2.396 122 A HA 0.237 4.556 4.320 -0.000 0.000 0.279 122 A C 0.753 178.394 177.584 0.096 0.000 1.165 122 A CA -0.339 51.756 52.037 0.097 0.000 0.824 122 A CB 0.663 19.717 19.000 0.090 0.000 1.100 122 A HN 0.554 nan 8.150 nan 0.000 0.516 123 V N 2.460 122.427 119.914 0.088 0.000 2.426 123 V HA 0.073 4.193 4.120 -0.000 0.000 0.242 123 V C 1.189 177.332 176.094 0.082 0.000 1.036 123 V CA 1.840 64.188 62.300 0.080 0.000 1.044 123 V CB -0.647 31.219 31.823 0.071 0.000 0.688 123 V HN 1.081 nan 8.190 nan 0.000 0.462 124 S N -1.726 114.021 115.700 0.078 0.000 2.643 124 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 124 S C -1.340 173.305 174.600 0.074 0.000 1.166 124 S CA -0.425 57.821 58.200 0.077 0.000 0.815 124 S CB 2.241 65.473 63.200 0.053 0.000 1.139 124 S HN 0.332 nan 8.310 nan 0.000 0.472 125 V N 0.377 120.329 119.914 0.064 0.000 2.851 125 V HA 0.624 4.744 4.120 -0.000 0.000 0.307 125 V C -1.817 174.260 176.094 -0.029 0.000 1.129 125 V CA -0.588 61.740 62.300 0.047 0.000 0.932 125 V CB 1.993 33.894 31.823 0.130 0.000 1.024 125 V HN 0.969 nan 8.190 nan 0.000 0.426 126 K N 3.607 123.984 120.400 -0.038 0.000 2.281 126 K HA 0.575 4.895 4.320 -0.000 0.000 0.272 126 K C -0.649 175.871 176.600 -0.133 0.000 1.048 126 K CA -0.208 56.045 56.287 -0.057 0.000 0.898 126 K CB 1.649 34.168 32.500 0.033 0.000 1.128 126 K HN 0.757 nan 8.250 nan 0.000 0.460 127 T N 2.170 116.540 114.554 -0.308 0.000 2.887 127 T HA 0.335 4.685 4.350 -0.000 0.000 0.288 127 T C -1.569 172.913 174.700 -0.363 0.000 1.021 127 T CA -0.592 61.193 62.100 -0.526 0.000 1.000 127 T CB 1.253 69.434 68.868 -1.144 0.000 1.034 127 T HN 0.669 nan 8.240 nan 0.000 0.467 128 E N 2.719 122.764 120.200 -0.258 0.000 2.335 128 E HA 0.513 4.863 4.350 -0.000 0.000 0.280 128 E C -1.664 174.854 176.600 -0.137 0.000 0.918 128 E CA -0.736 55.576 56.400 -0.146 0.000 0.765 128 E CB 1.886 31.565 29.700 -0.035 0.000 1.218 128 E HN 0.447 nan 8.360 nan 0.000 0.425 129 V N 4.156 123.988 119.914 -0.138 0.000 2.385 129 V HA 0.266 4.386 4.120 -0.000 0.000 0.269 129 V C -0.050 175.941 176.094 -0.171 0.000 1.043 129 V CA -0.527 61.700 62.300 -0.121 0.000 0.906 129 V CB 1.124 32.883 31.823 -0.106 0.000 0.995 129 V HN 0.455 nan 8.190 nan 0.000 0.467 130 V N 4.161 123.974 119.914 -0.167 0.000 2.532 130 V HA 0.805 4.925 4.120 -0.000 0.000 0.295 130 V C 1.094 177.032 176.094 -0.260 0.000 1.041 130 V CA 0.659 62.808 62.300 -0.251 0.000 0.926 130 V CB 1.004 32.714 31.823 -0.190 0.000 0.992 130 V HN 1.125 nan 8.190 nan 0.000 0.457 131 G N 3.227 111.820 108.800 -0.344 0.000 2.184 131 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.206 131 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.206 131 G C 1.068 175.822 174.900 -0.244 0.000 0.995 131 G CA 0.711 45.653 45.100 -0.264 0.000 0.651 131 G HN 1.084 nan 8.290 nan 0.000 0.511 132 S N 0.033 115.549 115.700 -0.307 0.000 2.420 132 S HA 0.046 4.516 4.470 -0.000 0.000 0.237 132 S C 2.483 177.012 174.600 -0.117 0.000 1.023 132 S CA 1.805 59.895 58.200 -0.183 0.000 0.991 132 S CB -0.735 62.380 63.200 -0.141 0.000 0.792 132 S HN 1.612 nan 8.310 nan 0.000 0.488 133 G N 1.942 110.652 108.800 -0.151 0.000 2.448 133 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 133 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 133 G C 1.674 176.552 174.900 -0.037 0.000 1.127 133 G CA 1.136 46.200 45.100 -0.059 0.000 0.766 133 G HN 0.822 nan 8.290 nan 0.000 0.552 134 S N 0.511 116.176 115.700 -0.059 0.000 2.442 134 S HA 0.034 4.504 4.470 -0.000 0.000 0.236 134 S C 2.129 176.729 174.600 0.001 0.000 1.007 134 S CA 0.671 58.856 58.200 -0.024 0.000 0.965 134 S CB -0.314 62.862 63.200 -0.039 0.000 0.773 134 S HN 0.315 nan 8.310 nan 0.000 0.504 135 L N 0.453 121.670 121.223 -0.009 0.000 2.551 135 L HA 0.171 4.511 4.340 -0.000 0.000 0.228 135 L C 1.790 178.673 176.870 0.022 0.000 1.153 135 L CA 0.435 55.285 54.840 0.018 0.000 0.851 135 L CB -0.562 41.502 42.059 0.009 0.000 0.959 135 L HN 0.338 nan 8.230 nan 0.000 0.451 136 L N -0.504 120.730 121.223 0.018 0.000 2.610 136 L HA -0.020 4.320 4.340 -0.000 0.000 0.232 136 L C 0.710 177.592 176.870 0.020 0.000 1.149 136 L CA 0.018 54.874 54.840 0.027 0.000 0.872 136 L CB -0.332 41.749 42.059 0.037 0.000 0.992 136 L HN 0.157 nan 8.230 nan 0.000 0.447 137 D N 1.096 121.486 120.400 -0.017 0.000 2.359 137 D HA 0.075 4.715 4.640 -0.000 0.000 0.250 137 D C 0.549 176.729 176.300 -0.201 0.000 1.264 137 D CA 0.009 53.918 54.000 -0.153 0.000 0.911 137 D CB 1.110 41.794 40.800 -0.194 0.000 1.056 137 D HN 0.021 nan 8.370 nan 0.000 0.499 138 V N 2.152 121.978 119.914 -0.145 0.000 2.915 138 V HA 0.335 4.455 4.120 -0.000 0.000 0.364 138 V C 0.230 176.302 176.094 -0.037 0.000 1.354 138 V CA -0.214 62.041 62.300 -0.075 0.000 1.213 138 V CB -0.718 31.106 31.823 0.001 0.000 1.268 138 V HN 0.558 nan 8.190 nan 0.000 0.557 139 H N -1.444 117.647 119.070 0.035 0.000 2.672 139 H HA 0.701 5.257 4.556 -0.000 0.000 0.277 139 H C 0.998 176.356 175.328 0.049 0.000 1.074 139 H CA 0.113 56.182 56.048 0.036 0.000 1.173 139 H CB 0.071 29.850 29.762 0.028 0.000 1.558 139 H HN 0.421 nan 8.280 nan 0.000 0.539 140 G N 0.052 108.810 108.800 -0.070 0.000 2.485 140 G HA2 0.087 4.047 3.960 -0.000 0.000 0.260 140 G HA3 0.087 4.047 3.960 -0.000 0.000 0.260 140 G C -0.508 174.482 174.900 0.151 0.000 1.459 140 G CA -0.555 44.566 45.100 0.035 0.000 1.060 140 G HN 0.325 nan 8.290 nan 0.000 0.546 141 F N 0.872 120.782 119.950 -0.067 0.000 2.750 141 F HA 0.382 4.909 4.527 -0.000 0.000 0.297 141 F C 0.739 176.496 175.800 -0.071 0.000 1.138 141 F CA -1.241 56.723 58.000 -0.059 0.000 1.346 141 F CB -0.428 38.534 39.000 -0.064 0.000 0.965 141 F HN 0.083 nan 8.300 nan 0.000 0.514 142 N N 1.191 119.845 118.700 -0.076 0.000 2.317 142 N HA 0.010 4.750 4.740 -0.000 0.000 0.245 142 N C -0.081 175.315 175.510 -0.190 0.000 1.294 142 N CA -0.281 52.693 53.050 -0.127 0.000 0.924 142 N CB 0.295 38.733 38.487 -0.082 0.000 1.186 142 N HN 0.125 nan 8.380 nan 0.000 0.495 143 K N 2.038 122.343 120.400 -0.158 0.000 2.466 143 K HA 0.020 4.340 4.320 -0.000 0.000 0.278 143 K C -2.152 174.376 176.600 -0.120 0.000 1.048 143 K CA -0.813 55.383 56.287 -0.152 0.000 1.088 143 K CB 0.122 32.556 32.500 -0.111 0.000 0.884 143 K HN 0.329 nan 8.250 nan 0.000 0.478 144 P HA -0.008 nan 4.420 nan 0.000 0.274 144 P C 0.338 177.606 177.300 -0.053 0.000 1.237 144 P CA -0.222 62.828 63.100 -0.083 0.000 0.793 144 P CB 0.993 32.638 31.700 -0.090 0.000 0.977 145 T N -3.102 111.433 114.554 -0.032 0.000 2.995 145 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 145 T C 0.551 175.241 174.700 -0.018 0.000 1.091 145 T CA 0.878 62.967 62.100 -0.019 0.000 1.128 145 T CB -0.531 68.333 68.868 -0.007 0.000 0.891 145 T HN 0.360 nan 8.240 nan 0.000 0.492 146 D N 2.009 122.396 120.400 -0.022 0.000 2.462 146 D HA 0.240 4.880 4.640 -0.000 0.000 0.249 146 D C 1.263 177.545 176.300 -0.030 0.000 1.117 146 D CA -0.273 53.716 54.000 -0.019 0.000 0.900 146 D CB 1.272 42.064 40.800 -0.013 0.000 1.039 146 D HN 0.251 nan 8.370 nan 0.000 0.516 147 T N -0.581 113.954 114.554 -0.032 0.000 3.023 147 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 147 T C 1.923 176.603 174.700 -0.034 0.000 1.093 147 T CA 0.572 62.647 62.100 -0.042 0.000 1.129 147 T CB -0.092 68.751 68.868 -0.041 0.000 0.899 147 T HN 0.138 nan 8.240 nan 0.000 0.491 148 V N 2.939 122.840 119.914 -0.023 0.000 2.261 148 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 148 V C 2.268 178.351 176.094 -0.018 0.000 1.047 148 V CA 1.811 64.100 62.300 -0.018 0.000 1.015 148 V CB -0.514 31.302 31.823 -0.012 0.000 0.642 148 V HN 0.586 nan 8.190 nan 0.000 0.446 149 N N -1.468 117.222 118.700 -0.017 0.000 2.236 149 N HA 0.029 4.769 4.740 -0.000 0.000 0.196 149 N C 0.252 175.751 175.510 -0.018 0.000 1.114 149 N CA 0.746 53.788 53.050 -0.014 0.000 0.859 149 N CB 0.706 39.188 38.487 -0.008 0.000 0.982 149 N HN 0.495 nan 8.380 nan 0.000 0.493 150 T N 1.161 115.697 114.554 -0.030 0.000 3.860 150 T HA -0.119 4.231 4.350 -0.000 0.000 0.378 150 T C -0.081 174.604 174.700 -0.026 0.000 0.761 150 T CA 0.959 63.033 62.100 -0.043 0.000 2.004 150 T CB -0.828 68.013 68.868 -0.045 0.000 1.778 150 T HN 0.209 nan 8.240 nan 0.000 0.801 151 K N -0.625 119.763 120.400 -0.021 0.000 2.137 151 K HA 0.859 5.179 4.320 -0.000 0.000 0.251 151 K C 1.104 177.700 176.600 -0.007 0.000 1.048 151 K CA -0.023 56.259 56.287 -0.007 0.000 0.873 151 K CB 1.143 33.642 32.500 -0.002 0.000 1.442 151 K HN 0.623 nan 8.250 nan 0.000 0.467 152 G N 0.627 109.428 108.800 0.002 0.000 2.520 152 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 152 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 152 G C -0.328 174.580 174.900 0.012 0.000 1.161 152 G CA 0.077 45.180 45.100 0.005 0.000 0.946 152 G HN 0.727 nan 8.290 nan 0.000 0.565 153 I N -2.319 118.256 120.570 0.008 0.000 3.002 153 I HA 0.793 4.963 4.170 -0.000 0.000 0.310 153 I C 0.331 176.446 176.117 -0.002 0.000 1.087 153 I CA -0.505 60.805 61.300 0.016 0.000 1.017 153 I CB 2.182 40.195 38.000 0.022 0.000 1.226 153 I HN 0.745 nan 8.210 nan 0.000 0.443 154 S N 1.839 117.538 115.700 -0.001 0.000 2.455 154 S HA 0.189 4.659 4.470 -0.000 0.000 0.278 154 S C 0.172 174.759 174.600 -0.022 0.000 1.216 154 S CA -0.272 57.913 58.200 -0.025 0.000 1.055 154 S CB -0.386 62.798 63.200 -0.026 0.000 0.939 154 S HN 0.663 nan 8.310 nan 0.000 0.494 155 T N 8.952 123.490 114.554 -0.026 0.000 2.800 155 T HA 0.113 4.463 4.350 -0.000 0.000 0.283 155 T C -1.936 172.770 174.700 0.010 0.000 0.999 155 T CA -0.410 61.685 62.100 -0.009 0.000 1.176 155 T CB 0.082 68.939 68.868 -0.018 0.000 0.973 155 T HN 0.594 nan 8.240 nan 0.000 0.519 156 P HA 0.182 nan 4.420 nan 0.000 0.274 156 P C -0.154 177.196 177.300 0.083 0.000 1.256 156 P CA -0.561 62.570 63.100 0.051 0.000 0.795 156 P CB 0.554 32.279 31.700 0.042 0.000 1.038 157 V N 1.516 121.502 119.914 0.119 0.000 2.617 157 V HA -0.018 4.102 4.120 -0.000 0.000 0.304 157 V C 0.895 177.052 176.094 0.106 0.000 1.040 157 V CA 1.128 63.517 62.300 0.149 0.000 1.149 157 V CB -0.900 31.015 31.823 0.153 0.000 0.914 157 V HN 0.585 nan 8.190 nan 0.000 0.487 158 E N 2.166 122.446 120.200 0.133 0.000 2.458 158 E HA 0.738 5.088 4.350 -0.000 0.000 0.278 158 E C 0.110 176.797 176.600 0.146 0.000 1.004 158 E CA -0.260 56.211 56.400 0.117 0.000 0.823 158 E CB 2.334 32.112 29.700 0.130 0.000 1.396 158 E HN 0.958 nan 8.360 nan 0.000 0.463 159 G N 0.371 109.235 108.800 0.106 0.000 2.416 159 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.203 159 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.203 159 G C -0.737 174.048 174.900 -0.191 0.000 1.227 159 G CA -0.485 44.660 45.100 0.076 0.000 1.041 159 G HN 0.430 nan 8.290 nan 0.000 0.546 160 S N 0.866 116.293 115.700 -0.454 0.000 2.549 160 S HA 0.486 4.956 4.470 -0.000 0.000 0.283 160 S C 0.227 174.664 174.600 -0.271 0.000 1.320 160 S CA 0.360 58.382 58.200 -0.298 0.000 1.058 160 S CB 1.002 64.156 63.200 -0.077 0.000 0.882 160 S HN 0.627 nan 8.310 nan 0.000 0.498 161 Q N 1.256 120.932 119.800 -0.207 0.000 2.394 161 Q HA 0.606 4.946 4.340 -0.000 0.000 0.273 161 Q C -1.638 174.318 176.000 -0.073 0.000 1.089 161 Q CA -0.720 54.987 55.803 -0.159 0.000 0.812 161 Q CB 2.208 30.899 28.738 -0.078 0.000 1.353 161 Q HN 0.685 nan 8.270 nan 0.000 0.438 162 Y N 1.397 121.461 120.300 -0.394 0.000 2.362 162 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 162 Y C -1.656 173.948 175.900 -0.493 0.000 1.083 162 Y CA -0.600 57.348 58.100 -0.253 0.000 1.073 162 Y CB 1.348 39.713 38.460 -0.158 0.000 1.211 162 Y HN 0.663 nan 8.280 nan 0.000 0.433 163 H N 5.588 124.508 119.070 -0.250 0.000 2.823 163 H HA 0.694 5.250 4.556 -0.000 0.000 0.332 163 H C -1.408 173.792 175.328 -0.214 0.000 0.980 163 H CA -0.639 55.305 56.048 -0.173 0.000 1.286 163 H CB 1.807 31.554 29.762 -0.025 0.000 1.541 163 H HN 0.419 nan 8.280 nan 0.000 0.521 164 V N 4.746 124.617 119.914 -0.072 0.000 2.808 164 V HA 0.409 4.529 4.120 -0.000 0.000 0.308 164 V C -0.693 175.618 176.094 0.361 0.000 1.099 164 V CA -1.032 61.305 62.300 0.063 0.000 0.920 164 V CB 1.942 33.722 31.823 -0.072 0.000 1.014 164 V HN 0.623 nan 8.190 nan 0.000 0.425 165 F N 1.886 122.031 119.950 0.325 0.000 2.588 165 F HA 1.035 5.562 4.527 -0.000 0.000 0.310 165 F C -0.376 175.727 175.800 0.505 0.000 1.082 165 F CA -1.081 57.164 58.000 0.408 0.000 0.929 165 F CB 1.892 41.036 39.000 0.240 0.000 1.254 165 F HN 0.735 nan 8.300 nan 0.000 0.455 166 A N 2.092 125.269 122.820 0.595 0.000 2.549 166 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 166 A C -2.073 175.752 177.584 0.402 0.000 1.061 166 A CA -0.874 51.400 52.037 0.395 0.000 0.690 166 A CB 1.861 20.994 19.000 0.222 0.000 1.287 166 A HN 0.986 nan 8.150 nan 0.000 0.402 167 V N 0.813 120.921 119.914 0.323 0.000 2.638 167 V HA 0.878 4.998 4.120 -0.000 0.000 0.306 167 V C 0.444 176.627 176.094 0.149 0.000 1.052 167 V CA 0.360 62.798 62.300 0.230 0.000 0.885 167 V CB 1.685 33.680 31.823 0.286 0.000 0.999 167 V HN 1.717 nan 8.190 nan 0.000 0.424 168 G N 2.150 111.018 108.800 0.113 0.000 2.600 168 G HA2 0.542 4.501 3.960 -0.000 0.000 0.293 168 G HA3 0.542 4.501 3.960 -0.000 0.000 0.293 168 G C 0.243 175.218 174.900 0.125 0.000 1.408 168 G CA 0.117 45.269 45.100 0.087 0.000 0.782 168 G HN 0.929 nan 8.290 nan 0.000 0.482 169 G N -1.213 107.643 108.800 0.093 0.000 3.189 169 G HA2 0.500 4.460 3.960 -0.000 0.000 0.225 169 G HA3 0.500 4.460 3.960 -0.000 0.000 0.225 169 G C 0.240 175.219 174.900 0.132 0.000 1.159 169 G CA 0.207 45.389 45.100 0.136 0.000 0.763 169 G HN 0.522 nan 8.290 nan 0.000 0.549 170 E N -0.657 119.512 120.200 -0.052 0.000 2.449 170 E HA 0.282 4.631 4.350 -0.000 0.000 0.278 170 E C -2.949 173.098 176.600 -0.922 0.000 0.992 170 E CA -2.091 54.062 56.400 -0.411 0.000 0.807 170 E CB 2.300 31.849 29.700 -0.252 0.000 1.350 170 E HN -0.139 nan 8.360 nan 0.000 0.462 171 P HA 0.001 nan 4.420 nan 0.000 0.269 171 P C -0.717 176.248 177.300 -0.558 0.000 1.209 171 P CA -0.374 62.121 63.100 -1.009 0.000 0.776 171 P CB 0.370 31.639 31.700 -0.719 0.000 0.876 172 L N 3.544 124.487 121.223 -0.467 0.000 2.513 172 L HA 0.062 4.402 4.340 -0.000 0.000 0.272 172 L C -0.056 176.542 176.870 -0.454 0.000 1.187 172 L CA 0.668 55.261 54.840 -0.413 0.000 0.895 172 L CB -0.504 41.260 42.059 -0.492 0.000 1.147 172 L HN 0.279 nan 8.230 nan 0.000 0.483 173 D N 6.303 126.500 120.400 -0.338 0.000 2.348 173 D HA 0.273 4.913 4.640 -0.000 0.000 0.253 173 D C -0.318 175.796 176.300 -0.309 0.000 1.161 173 D CA 0.242 54.065 54.000 -0.295 0.000 0.876 173 D CB 1.030 41.722 40.800 -0.180 0.000 1.160 173 D HN 0.458 nan 8.370 nan 0.000 0.459 174 L N 1.836 122.876 121.223 -0.304 0.000 2.334 174 L HA 0.362 4.702 4.340 -0.000 0.000 0.273 174 L C -0.025 176.895 176.870 0.082 0.000 1.013 174 L CA -0.911 53.825 54.840 -0.174 0.000 0.816 174 L CB 1.670 43.536 42.059 -0.321 0.000 1.278 174 L HN 0.165 nan 8.230 nan 0.000 0.431 175 Q N 1.288 121.215 119.800 0.213 0.000 2.325 175 Q HA 0.548 4.888 4.340 -0.000 0.000 0.270 175 Q C -0.438 175.753 176.000 0.317 0.000 1.020 175 Q CA -0.363 55.592 55.803 0.253 0.000 0.785 175 Q CB 2.078 30.906 28.738 0.151 0.000 1.259 175 Q HN 0.693 nan 8.270 nan 0.000 0.452 176 G N 3.049 111.966 108.800 0.195 0.000 2.467 176 G HA2 0.556 4.516 3.960 -0.000 0.000 0.257 176 G HA3 0.556 4.516 3.960 -0.000 0.000 0.257 176 G C -1.262 173.600 174.900 -0.062 0.000 1.227 176 G CA -0.412 44.512 45.100 -0.294 0.000 0.835 176 G HN 0.747 nan 8.290 nan 0.000 0.556 177 L N 2.128 123.332 121.223 -0.032 0.000 2.905 177 L HA 0.458 4.798 4.340 -0.000 0.000 0.260 177 L C -0.570 176.349 176.870 0.081 0.000 0.933 177 L CA -0.876 53.995 54.840 0.051 0.000 1.034 177 L CB 1.644 43.734 42.059 0.051 0.000 1.550 177 L HN 0.646 nan 8.230 nan 0.000 0.480 178 V N 0.261 120.175 119.914 -0.001 0.000 3.103 178 V HA 0.587 4.707 4.120 -0.000 0.000 0.318 178 V C 0.804 176.907 176.094 0.014 0.000 1.114 178 V CA 0.035 62.348 62.300 0.022 0.000 1.020 178 V CB 1.440 33.288 31.823 0.042 0.000 1.085 178 V HN 0.710 nan 8.190 nan 0.000 0.446 179 T N 0.629 115.199 114.554 0.025 0.000 2.812 179 T HA 0.001 4.351 4.350 -0.000 0.000 0.264 179 T C 0.284 174.983 174.700 -0.001 0.000 1.042 179 T CA 2.159 64.263 62.100 0.007 0.000 1.140 179 T CB -0.261 68.618 68.868 0.018 0.000 0.870 179 T HN 0.910 nan 8.240 nan 0.000 0.445 180 D N -0.731 119.669 120.400 -0.000 0.000 2.686 180 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 180 D C 0.372 176.662 176.300 -0.018 0.000 1.260 180 D CA -0.411 53.577 54.000 -0.020 0.000 0.910 180 D CB 1.471 42.246 40.800 -0.043 0.000 1.323 180 D HN 0.046 nan 8.370 nan 0.000 0.561 181 A N 3.948 126.760 122.820 -0.013 0.000 2.172 181 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 181 A C 1.724 179.297 177.584 -0.018 0.000 1.154 181 A CA 0.933 52.967 52.037 -0.005 0.000 0.701 181 A CB -0.094 18.902 19.000 -0.006 0.000 0.789 181 A HN 0.585 nan 8.150 nan 0.000 0.465 182 R N -0.588 119.887 120.500 -0.041 0.000 2.297 182 R HA 0.054 4.394 4.340 -0.000 0.000 0.197 182 R C -0.034 176.204 176.300 -0.103 0.000 0.943 182 R CA 0.247 56.314 56.100 -0.056 0.000 1.038 182 R CB -0.214 30.056 30.300 -0.050 0.000 0.957 182 R HN 0.291 nan 8.270 nan 0.000 0.484 183 T N 2.411 116.869 114.554 -0.160 0.000 2.908 183 T HA -0.010 4.340 4.350 -0.000 0.000 0.301 183 T C 0.205 174.688 174.700 -0.363 0.000 1.019 183 T CA 0.662 62.562 62.100 -0.334 0.000 1.152 183 T CB 0.500 69.027 68.868 -0.568 0.000 0.966 183 T HN 0.078 nan 8.240 nan 0.000 0.540 184 K N 3.899 124.112 120.400 -0.312 0.000 2.229 184 K HA 0.217 4.537 4.320 -0.000 0.000 0.247 184 K C -0.703 175.793 176.600 -0.173 0.000 1.117 184 K CA -0.338 55.843 56.287 -0.178 0.000 1.036 184 K CB 0.247 32.689 32.500 -0.098 0.000 1.654 184 K HN 0.511 nan 8.250 nan 0.000 0.405 185 Y N 1.484 121.782 120.300 -0.003 0.000 2.326 185 Y HA 0.042 4.592 4.550 -0.000 0.000 0.333 185 Y C 1.069 176.973 175.900 0.008 0.000 1.240 185 Y CA -0.375 57.727 58.100 0.004 0.000 1.365 185 Y CB 0.493 38.955 38.460 0.003 0.000 1.289 185 Y HN 0.145 nan 8.280 nan 0.000 0.548 186 K N 1.992 122.502 120.400 0.184 0.000 2.414 186 K HA -0.040 4.280 4.320 -0.000 0.000 0.272 186 K C 0.653 177.309 176.600 0.093 0.000 0.993 186 K CA 0.197 56.545 56.287 0.103 0.000 0.964 186 K CB 0.470 33.019 32.500 0.081 0.000 0.925 186 K HN 0.802 nan 8.250 nan 0.000 0.487 187 E N 1.291 121.528 120.200 0.062 0.000 2.299 187 E HA -0.065 4.284 4.350 -0.000 0.000 0.193 187 E C -0.277 176.340 176.600 0.028 0.000 0.998 187 E CA 0.770 57.198 56.400 0.047 0.000 0.851 187 E CB 0.369 30.091 29.700 0.037 0.000 0.795 187 E HN 0.501 nan 8.360 nan 0.000 0.492 188 E N -0.959 119.256 120.200 0.026 0.000 2.227 188 E HA 0.412 4.762 4.350 -0.000 0.000 0.268 188 E C 0.158 176.766 176.600 0.014 0.000 0.907 188 E CA -0.136 56.271 56.400 0.013 0.000 0.786 188 E CB 1.944 31.651 29.700 0.013 0.000 1.191 188 E HN 0.137 nan 8.360 nan 0.000 0.411 189 G N 0.763 109.563 108.800 -0.001 0.000 2.213 189 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 189 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 189 G C 0.056 174.950 174.900 -0.011 0.000 0.991 189 G CA 0.161 45.263 45.100 0.003 0.000 0.629 189 G HN 0.703 nan 8.290 nan 0.000 0.517 190 V N -2.524 117.372 119.914 -0.030 0.000 3.087 190 V HA 0.855 4.975 4.120 -0.000 0.000 0.306 190 V C -0.122 175.901 176.094 -0.119 0.000 1.187 190 V CA -1.196 61.064 62.300 -0.066 0.000 0.999 190 V CB 2.150 33.956 31.823 -0.029 0.000 1.049 190 V HN 0.642 nan 8.190 nan 0.000 0.431 191 V N 2.957 122.728 119.914 -0.238 0.000 2.350 191 V HA 0.694 4.814 4.120 -0.000 0.000 0.276 191 V C 0.673 176.800 176.094 0.055 0.000 1.028 191 V CA 0.585 62.718 62.300 -0.278 0.000 0.860 191 V CB 1.019 32.318 31.823 -0.873 0.000 0.990 191 V HN 1.280 nan 8.190 nan 0.000 0.453 192 T N 1.599 116.235 114.554 0.137 0.000 2.883 192 T HA 0.587 4.937 4.350 -0.000 0.000 0.284 192 T C 1.187 176.081 174.700 0.323 0.000 1.041 192 T CA -0.716 61.485 62.100 0.167 0.000 1.007 192 T CB 1.342 70.146 68.868 -0.107 0.000 1.220 192 T HN 0.176 nan 8.240 nan 0.000 0.552 193 I N 0.533 121.144 120.570 0.069 0.000 2.208 193 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 193 I C 2.804 179.007 176.117 0.144 0.000 1.097 193 I CA 1.637 63.000 61.300 0.103 0.000 1.363 193 I CB -0.344 37.590 38.000 -0.110 0.000 1.051 193 I HN 0.763 nan 8.210 nan 0.000 0.413 194 K N 0.582 121.040 120.400 0.097 0.000 2.147 194 K HA -0.160 4.160 4.320 -0.000 0.000 0.205 194 K C 1.953 178.604 176.600 0.085 0.000 1.049 194 K CA 1.682 58.019 56.287 0.083 0.000 0.936 194 K CB -0.024 32.521 32.500 0.075 0.000 0.722 194 K HN 0.264 nan 8.250 nan 0.000 0.446 195 T N 1.627 116.240 114.554 0.099 0.000 2.788 195 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 195 T C 1.687 176.431 174.700 0.072 0.000 1.044 195 T CA 1.075 63.216 62.100 0.069 0.000 1.139 195 T CB 0.001 68.896 68.868 0.045 0.000 0.867 195 T HN 0.135 nan 8.240 nan 0.000 0.454 196 I N 1.975 122.620 120.570 0.125 0.000 2.296 196 I HA -0.046 4.124 4.170 -0.000 0.000 0.242 196 I C 2.934 179.101 176.117 0.084 0.000 1.087 196 I CA 1.642 63.008 61.300 0.110 0.000 1.393 196 I CB -1.841 36.272 38.000 0.189 0.000 1.093 196 I HN 0.381 nan 8.210 nan 0.000 0.421 197 T N -2.132 112.478 114.554 0.093 0.000 3.067 197 T HA -0.030 4.320 4.350 -0.000 0.000 0.261 197 T C 1.038 175.766 174.700 0.047 0.000 1.110 197 T CA 0.332 62.472 62.100 0.066 0.000 1.113 197 T CB 0.120 69.028 68.868 0.065 0.000 0.917 197 T HN 0.148 nan 8.240 nan 0.000 0.499 198 K N -0.002 120.427 120.400 0.047 0.000 3.500 198 K HA -0.117 4.203 4.320 -0.000 0.000 0.313 198 K C -0.327 176.292 176.600 0.032 0.000 1.338 198 K CA 1.098 57.406 56.287 0.035 0.000 0.963 198 K CB -1.967 30.549 32.500 0.027 0.000 1.267 198 K HN 0.590 nan 8.250 nan 0.000 0.448 199 K N 0.581 121.003 120.400 0.036 0.000 2.443 199 K HA 0.340 4.660 4.320 -0.000 0.000 0.251 199 K C -0.529 176.092 176.600 0.034 0.000 0.972 199 K CA -1.054 55.252 56.287 0.030 0.000 0.833 199 K CB 1.555 34.070 32.500 0.026 0.000 1.317 199 K HN -0.154 nan 8.250 nan 0.000 0.441 200 D N 1.469 121.885 120.400 0.028 0.000 2.378 200 D HA 0.039 4.679 4.640 -0.000 0.000 0.238 200 D C 0.365 176.680 176.300 0.026 0.000 1.180 200 D CA 0.489 54.506 54.000 0.028 0.000 0.895 200 D CB 0.563 41.374 40.800 0.018 0.000 1.192 200 D HN 0.257 nan 8.370 nan 0.000 0.438 201 M N 0.674 120.291 119.600 0.027 0.000 2.245 201 M HA 0.095 4.575 4.480 -0.000 0.000 0.330 201 M C 0.270 176.576 176.300 0.010 0.000 1.098 201 M CA -0.142 55.169 55.300 0.018 0.000 1.172 201 M CB 0.755 33.367 32.600 0.020 0.000 1.467 201 M HN 0.168 nan 8.290 nan 0.000 0.454 202 V N 0.028 119.945 119.914 0.006 0.000 3.096 202 V HA 0.403 4.523 4.120 -0.000 0.000 0.319 202 V C 0.782 176.875 176.094 -0.001 0.000 1.103 202 V CA -0.826 61.476 62.300 0.003 0.000 1.016 202 V CB 1.435 33.261 31.823 0.005 0.000 1.090 202 V HN 0.959 nan 8.190 nan 0.000 0.449 203 N N 1.030 119.728 118.700 -0.003 0.000 2.272 203 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 203 N C 1.221 176.727 175.510 -0.006 0.000 1.014 203 N CA 1.900 54.947 53.050 -0.005 0.000 0.870 203 N CB -0.588 37.895 38.487 -0.006 0.000 0.975 203 N HN 0.854 nan 8.380 nan 0.000 0.433 204 K N 0.029 120.427 120.400 -0.003 0.000 2.280 204 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 204 K C 0.659 177.255 176.600 -0.006 0.000 1.047 204 K CA 1.005 57.290 56.287 -0.003 0.000 0.942 204 K CB 0.039 32.540 32.500 0.001 0.000 0.739 204 K HN 0.210 nan 8.250 nan 0.000 0.457 205 D N 1.007 121.401 120.400 -0.009 0.000 2.371 205 D HA -0.104 4.536 4.640 -0.000 0.000 0.221 205 D C 1.295 177.582 176.300 -0.022 0.000 0.986 205 D CA 0.918 54.906 54.000 -0.020 0.000 0.899 205 D CB 0.195 40.979 40.800 -0.028 0.000 0.902 205 D HN 0.317 nan 8.370 nan 0.000 0.530 206 Q N -0.016 119.774 119.800 -0.016 0.000 2.425 206 Q HA 0.051 4.390 4.340 -0.000 0.000 0.204 206 Q C 1.090 177.076 176.000 -0.023 0.000 0.933 206 Q CA 0.159 55.952 55.803 -0.018 0.000 0.939 206 Q CB 0.882 29.611 28.738 -0.015 0.000 1.044 206 Q HN 0.226 nan 8.270 nan 0.000 0.513 207 V N -3.535 116.368 119.914 -0.020 0.000 3.998 207 V HA 0.429 4.549 4.120 -0.000 0.000 0.297 207 V C -0.543 175.542 176.094 -0.015 0.000 1.378 207 V CA -1.202 61.085 62.300 -0.021 0.000 0.949 207 V CB 0.686 32.501 31.823 -0.014 0.000 1.258 207 V HN 0.007 nan 8.190 nan 0.000 0.471 208 L N 2.571 123.790 121.223 -0.008 0.000 2.261 208 L HA 0.542 4.882 4.340 -0.000 0.000 0.289 208 L C -0.544 176.331 176.870 0.009 0.000 1.059 208 L CA -0.031 54.812 54.840 0.004 0.000 0.816 208 L CB 0.389 42.451 42.059 0.006 0.000 1.191 208 L HN 0.849 nan 8.230 nan 0.000 0.431 209 N N 6.328 125.037 118.700 0.015 0.000 2.511 209 N HA 0.375 5.114 4.740 -0.000 0.000 0.249 209 N C -2.096 173.433 175.510 0.031 0.000 0.971 209 N CA -2.297 50.764 53.050 0.018 0.000 0.938 209 N CB 1.849 40.344 38.487 0.013 0.000 1.131 209 N HN 0.233 nan 8.380 nan 0.000 0.505 210 P HA -0.051 nan 4.420 nan 0.000 0.220 210 P C 1.156 178.481 177.300 0.042 0.000 1.144 210 P CA 0.986 64.106 63.100 0.034 0.000 0.800 210 P CB 0.358 32.072 31.700 0.023 0.000 0.772 211 I N -1.731 118.864 120.570 0.042 0.000 2.439 211 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 211 I C 0.597 176.762 176.117 0.080 0.000 1.139 211 I CA 0.932 62.262 61.300 0.049 0.000 1.438 211 I CB -0.400 37.623 38.000 0.039 0.000 1.085 211 I HN -0.180 nan 8.210 nan 0.000 0.427 212 S N 3.172 118.927 115.700 0.091 0.000 3.919 212 S HA 0.234 4.704 4.470 -0.000 0.000 0.245 212 S C -0.094 174.669 174.600 0.273 0.000 1.344 212 S CA -0.087 58.205 58.200 0.153 0.000 0.896 212 S CB -0.453 62.780 63.200 0.056 0.000 1.557 212 S HN 0.214 nan 8.310 nan 0.000 0.468 213 K N 1.347 121.904 120.400 0.263 0.000 2.385 213 K HA 0.867 5.187 4.320 -0.000 0.000 0.248 213 K C -0.477 176.160 176.600 0.061 0.000 0.955 213 K CA -0.761 55.651 56.287 0.210 0.000 0.816 213 K CB 2.279 34.823 32.500 0.073 0.000 1.250 213 K HN 0.430 nan 8.250 nan 0.000 0.434 214 A N 1.553 124.267 122.820 -0.177 0.000 2.529 214 A HA 0.657 4.977 4.320 -0.000 0.000 0.296 214 A C -1.710 175.589 177.584 -0.476 0.000 1.205 214 A CA -0.845 50.936 52.037 -0.426 0.000 0.671 214 A CB 1.426 19.869 19.000 -0.928 0.000 1.301 214 A HN 0.580 nan 8.150 nan 0.000 0.450 215 K N 0.027 120.104 120.400 -0.539 0.000 2.443 215 K HA 0.469 4.789 4.320 -0.000 0.000 0.252 215 K C -1.441 174.673 176.600 -0.810 0.000 0.933 215 K CA -0.808 55.144 56.287 -0.559 0.000 0.792 215 K CB 2.305 34.580 32.500 -0.374 0.000 1.185 215 K HN 0.436 nan 8.250 nan 0.000 0.425 216 L N 4.795 125.497 121.223 -0.867 0.000 2.451 216 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 216 L C 0.030 176.613 176.870 -0.478 0.000 1.258 216 L CA 0.559 54.839 54.840 -0.934 0.000 1.132 216 L CB -0.642 40.915 42.059 -0.837 0.000 1.361 216 L HN 0.624 nan 8.230 nan 0.000 0.438 217 D N 1.053 121.262 120.400 -0.319 0.000 2.398 217 D HA 0.095 4.735 4.640 -0.000 0.000 0.210 217 D C -0.099 176.234 176.300 0.055 0.000 1.094 217 D CA 0.114 54.072 54.000 -0.071 0.000 0.839 217 D CB 0.182 40.948 40.800 -0.057 0.000 0.963 217 D HN 0.368 nan 8.370 nan 0.000 0.506 218 K N -0.024 120.459 120.400 0.138 0.000 2.464 218 K HA 0.338 4.658 4.320 -0.000 0.000 0.253 218 K C -1.587 175.115 176.600 0.170 0.000 0.933 218 K CA -0.872 55.506 56.287 0.151 0.000 0.801 218 K CB 2.425 35.015 32.500 0.150 0.000 1.271 218 K HN -0.146 nan 8.250 nan 0.000 0.430 219 D N 0.265 120.734 120.400 0.115 0.000 2.304 219 D HA 0.288 4.928 4.640 -0.000 0.000 0.247 219 D C 0.732 177.115 176.300 0.137 0.000 1.089 219 D CA 0.790 54.866 54.000 0.127 0.000 0.910 219 D CB 0.829 41.678 40.800 0.082 0.000 1.199 219 D HN 0.649 nan 8.370 nan 0.000 0.426 220 G N 3.359 112.259 108.800 0.167 0.000 2.341 220 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.292 220 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.292 220 G C 0.661 175.628 174.900 0.113 0.000 1.021 220 G CA 0.738 45.924 45.100 0.144 0.000 0.905 220 G HN 0.418 nan 8.290 nan 0.000 0.508 221 M N -2.263 117.416 119.600 0.132 0.000 2.312 221 M HA 0.275 4.755 4.480 -0.000 0.000 0.260 221 M C 0.141 176.392 176.300 -0.082 0.000 1.253 221 M CA 0.280 55.569 55.300 -0.017 0.000 1.114 221 M CB 0.305 32.819 32.600 -0.143 0.000 1.660 221 M HN 0.182 nan 8.290 nan 0.000 0.581 222 Y N 2.211 122.582 120.300 0.117 0.000 2.454 222 Y HA 0.365 4.915 4.550 -0.000 0.000 0.345 222 Y C -2.073 174.040 175.900 0.355 0.000 0.970 222 Y CA -2.517 55.717 58.100 0.222 0.000 1.204 222 Y CB -0.022 38.470 38.460 0.054 0.000 1.122 222 Y HN 0.003 nan 8.280 nan 0.000 0.514 223 P HA -0.078 nan 4.420 nan 0.000 0.264 223 P C 0.915 178.284 177.300 0.116 0.000 1.193 223 P CA 0.156 63.330 63.100 0.122 0.000 0.763 223 P CB 0.887 32.549 31.700 -0.063 0.000 0.810 224 V N 2.160 122.019 119.914 -0.092 0.000 2.970 224 V HA -0.172 3.948 4.120 -0.000 0.000 0.260 224 V C 1.372 177.319 176.094 -0.246 0.000 1.100 224 V CA 1.702 63.861 62.300 -0.234 0.000 1.122 224 V CB -1.436 30.093 31.823 -0.490 0.000 0.721 224 V HN 0.588 nan 8.190 nan 0.000 0.483 225 E N 0.165 120.248 120.200 -0.195 0.000 2.502 225 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 225 E C 1.670 178.199 176.600 -0.118 0.000 1.062 225 E CA 0.844 57.173 56.400 -0.118 0.000 0.867 225 E CB -0.032 29.651 29.700 -0.027 0.000 0.888 225 E HN 0.667 nan 8.360 nan 0.000 0.510 226 I N -1.096 119.294 120.570 -0.299 0.000 3.673 226 I HA 0.159 4.329 4.170 -0.000 0.000 0.281 226 I C 0.205 175.823 176.117 -0.833 0.000 1.182 226 I CA -0.298 60.670 61.300 -0.552 0.000 1.391 226 I CB 0.312 37.803 38.000 -0.850 0.000 1.383 226 I HN 0.044 nan 8.210 nan 0.000 0.456 227 W N 2.815 123.906 121.300 -0.348 0.000 2.335 227 W HA 0.423 5.083 4.660 -0.000 0.000 0.307 227 W C -0.097 176.214 176.519 -0.346 0.000 1.117 227 W CA -0.378 56.796 57.345 -0.285 0.000 1.228 227 W CB 0.524 29.990 29.460 0.011 0.000 1.240 227 W HN -0.009 nan 8.180 nan 0.000 0.468 228 H N 1.876 121.171 119.070 0.375 0.000 2.731 228 H HA 0.368 4.924 4.556 -0.000 0.000 0.368 228 H C -2.388 172.971 175.328 0.051 0.000 1.168 228 H CA -2.605 53.609 56.048 0.277 0.000 1.181 228 H CB 1.265 31.117 29.762 0.150 0.000 1.743 228 H HN -0.047 nan 8.280 nan 0.000 0.547 229 P HA -0.061 nan 4.420 nan 0.000 0.267 229 P C -0.074 177.063 177.300 -0.272 0.000 1.205 229 P CA 0.213 63.029 63.100 -0.473 0.000 0.765 229 P CB 0.473 31.430 31.700 -1.238 0.000 0.828 230 D N 5.288 125.567 120.400 -0.201 0.000 2.365 230 D HA 0.087 4.727 4.640 -0.000 0.000 0.237 230 D C -1.370 174.946 176.300 0.028 0.000 1.190 230 D CA -2.366 51.605 54.000 -0.047 0.000 0.867 230 D CB 0.631 41.407 40.800 -0.040 0.000 1.050 230 D HN 0.208 nan 8.370 nan 0.000 0.491 231 P HA -0.029 nan 4.420 nan 0.000 0.233 231 P C 0.747 178.089 177.300 0.069 0.000 1.167 231 P CA 0.332 63.519 63.100 0.145 0.000 0.770 231 P CB 0.327 32.104 31.700 0.128 0.000 0.837 232 A N -0.713 122.132 122.820 0.041 0.000 2.169 232 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 232 A C 1.514 179.104 177.584 0.009 0.000 1.153 232 A CA 0.811 52.860 52.037 0.020 0.000 0.756 232 A CB -0.321 18.689 19.000 0.015 0.000 0.813 232 A HN 0.184 nan 8.150 nan 0.000 0.471 233 K N -2.129 118.277 120.400 0.010 0.000 2.221 233 K HA 0.315 4.635 4.320 -0.000 0.000 0.294 233 K C -0.456 176.145 176.600 0.002 0.000 0.960 233 K CA -0.730 55.551 56.287 -0.010 0.000 1.024 233 K CB 0.256 32.734 32.500 -0.037 0.000 3.406 233 K HN 0.036 nan 8.250 nan 0.000 1.152 234 N N 1.814 120.502 118.700 -0.020 0.000 2.727 234 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 234 N C 0.200 175.702 175.510 -0.013 0.000 1.048 234 N CA 0.785 53.833 53.050 -0.004 0.000 0.714 234 N CB -0.658 37.892 38.487 0.106 0.000 0.959 234 N HN 0.462 nan 8.380 nan 0.000 0.544 235 E N 0.354 120.538 120.200 -0.027 0.000 2.268 235 E HA 0.010 4.359 4.350 -0.000 0.000 0.195 235 E C 0.954 177.539 176.600 -0.025 0.000 0.995 235 E CA 0.932 57.316 56.400 -0.027 0.000 0.836 235 E CB 0.047 29.733 29.700 -0.023 0.000 0.763 235 E HN 0.318 nan 8.360 nan 0.000 0.491 236 N N -0.597 118.088 118.700 -0.026 0.000 2.338 236 N HA 0.134 4.874 4.740 -0.000 0.000 0.251 236 N C -1.484 174.023 175.510 -0.005 0.000 1.199 236 N CA 0.054 53.097 53.050 -0.012 0.000 0.879 236 N CB 0.820 39.300 38.487 -0.012 0.000 1.159 236 N HN -0.135 nan 8.380 nan 0.000 0.514 237 T N 0.043 114.589 114.554 -0.013 0.000 2.916 237 T HA 0.475 4.825 4.350 -0.000 0.000 0.305 237 T C -1.064 173.616 174.700 -0.034 0.000 1.119 237 T CA -0.716 61.388 62.100 0.007 0.000 1.008 237 T CB 1.814 70.687 68.868 0.008 0.000 1.129 237 T HN -0.126 nan 8.240 nan 0.000 0.480 238 R N 2.383 122.865 120.500 -0.029 0.000 2.393 238 R HA 0.516 4.856 4.340 -0.000 0.000 0.315 238 R C -1.261 174.886 176.300 -0.254 0.000 0.952 238 R CA -0.782 55.178 56.100 -0.234 0.000 0.842 238 R CB 0.874 31.123 30.300 -0.084 0.000 1.163 238 R HN 0.808 nan 8.270 nan 0.000 0.450 239 Y N -0.011 119.966 120.300 -0.538 0.000 2.499 239 Y HA 0.792 5.342 4.550 -0.000 0.000 0.347 239 Y C -1.142 174.265 175.900 -0.821 0.000 0.987 239 Y CA -1.881 55.951 58.100 -0.448 0.000 1.044 239 Y CB 1.362 39.707 38.460 -0.192 0.000 1.245 239 Y HN 0.299 nan 8.280 nan 0.000 0.461 240 F N 1.712 121.502 119.950 -0.267 0.000 2.562 240 F HA 0.791 5.317 4.527 -0.000 0.000 0.319 240 F C 0.215 175.937 175.800 -0.130 0.000 1.154 240 F CA -1.138 56.686 58.000 -0.294 0.000 0.931 240 F CB 2.285 40.919 39.000 -0.611 0.000 1.198 240 F HN 0.944 nan 8.300 nan 0.000 0.444 241 G N 2.056 110.952 108.800 0.159 0.000 2.612 241 G HA2 0.643 4.603 3.960 -0.000 0.000 0.298 241 G HA3 0.643 4.603 3.960 -0.000 0.000 0.298 241 G C -1.872 173.091 174.900 0.106 0.000 1.336 241 G CA -1.062 44.095 45.100 0.094 0.000 0.953 241 G HN 0.748 nan 8.290 nan 0.000 0.482 242 N N -1.232 117.512 118.700 0.073 0.000 2.331 242 N HA 0.600 5.340 4.740 -0.000 0.000 0.280 242 N C -1.727 173.916 175.510 0.222 0.000 1.155 242 N CA -0.965 52.178 53.050 0.155 0.000 0.822 242 N CB 2.294 40.872 38.487 0.152 0.000 1.619 242 N HN 0.633 nan 8.380 nan 0.000 0.476 243 Y N -0.002 120.393 120.300 0.159 0.000 2.477 243 Y HA 0.696 5.246 4.550 -0.000 0.000 0.347 243 Y C -1.600 174.392 175.900 0.152 0.000 0.981 243 Y CA -0.430 57.805 58.100 0.225 0.000 1.033 243 Y CB 2.442 41.078 38.460 0.294 0.000 1.245 243 Y HN 0.688 nan 8.280 nan 0.000 0.455 244 T N 5.311 119.486 114.554 -0.632 0.000 2.949 244 T HA 0.519 4.869 4.350 -0.000 0.000 0.300 244 T C 0.155 174.362 174.700 -0.821 0.000 0.988 244 T CA -0.291 61.491 62.100 -0.531 0.000 0.993 244 T CB 1.066 69.826 68.868 -0.180 0.000 0.984 244 T HN 0.992 nan 8.240 nan 0.000 0.442 245 G N 1.196 109.565 108.800 -0.718 0.000 2.582 245 G HA2 0.778 4.738 3.960 -0.000 0.000 0.232 245 G HA3 0.778 4.738 3.960 -0.000 0.000 0.232 245 G C 0.431 175.306 174.900 -0.042 0.000 1.458 245 G CA 0.011 44.926 45.100 -0.308 0.000 1.062 245 G HN 1.262 nan 8.290 nan 0.000 0.566 246 G N -3.058 105.809 108.800 0.111 0.000 2.663 246 G HA2 0.232 4.192 3.960 -0.000 0.000 0.686 246 G HA3 0.232 4.192 3.960 -0.000 0.000 0.686 246 G C 0.649 175.710 174.900 0.268 0.000 1.288 246 G CA 0.721 45.907 45.100 0.143 0.000 0.836 246 G HN 1.564 nan 8.290 nan 0.000 0.584 247 T N -3.986 110.712 114.554 0.240 0.000 3.033 247 T HA 0.260 4.609 4.350 -0.000 0.000 0.248 247 T C 1.860 176.765 174.700 0.341 0.000 1.040 247 T CA 2.122 64.412 62.100 0.316 0.000 1.133 247 T CB 0.064 69.010 68.868 0.129 0.000 0.895 247 T HN 1.923 nan 8.240 nan 0.000 0.465 248 T N 0.122 114.798 114.554 0.203 0.000 3.288 248 T HA 0.269 4.619 4.350 -0.000 0.000 0.293 248 T C 0.135 174.901 174.700 0.111 0.000 1.008 248 T CA -0.472 61.725 62.100 0.162 0.000 0.929 248 T CB -0.396 68.537 68.868 0.109 0.000 1.152 248 T HN 0.205 nan 8.240 nan 0.000 0.517 249 T N 5.093 119.707 114.554 0.100 0.000 2.908 249 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 249 T C -2.549 172.178 174.700 0.044 0.000 1.019 249 T CA -0.451 61.682 62.100 0.054 0.000 1.152 249 T CB 0.322 69.205 68.868 0.024 0.000 0.966 249 T HN 0.193 nan 8.240 nan 0.000 0.540 250 P HA 0.228 nan 4.420 nan 0.000 0.267 250 P C -2.435 174.883 177.300 0.030 0.000 1.205 250 P CA -1.230 61.892 63.100 0.036 0.000 0.765 250 P CB -0.190 31.529 31.700 0.031 0.000 0.828 251 P HA 0.168 nan 4.420 nan 0.000 0.276 251 P C -0.837 176.487 177.300 0.041 0.000 1.230 251 P CA 0.155 63.278 63.100 0.037 0.000 0.776 251 P CB 0.643 32.365 31.700 0.036 0.000 0.888 252 V N 4.450 124.392 119.914 0.046 0.000 2.656 252 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 252 V C -0.513 175.591 176.094 0.016 0.000 1.051 252 V CA -0.541 61.778 62.300 0.032 0.000 0.893 252 V CB 1.915 33.751 31.823 0.021 0.000 0.999 252 V HN 0.370 nan 8.190 nan 0.000 0.426 253 L N 3.793 125.029 121.223 0.021 0.000 2.545 253 L HA 0.677 5.017 4.340 -0.000 0.000 0.258 253 L C -1.147 175.771 176.870 0.079 0.000 0.942 253 L CA -0.069 54.774 54.840 0.004 0.000 0.855 253 L CB 2.532 44.593 42.059 0.004 0.000 1.374 253 L HN 0.697 nan 8.230 nan 0.000 0.411 254 Q N 3.108 122.932 119.800 0.041 0.000 2.345 254 Q HA 0.834 5.174 4.340 -0.000 0.000 0.268 254 Q C -1.614 174.456 176.000 0.118 0.000 1.054 254 Q CA -0.158 55.648 55.803 0.005 0.000 0.835 254 Q CB 2.296 30.990 28.738 -0.073 0.000 1.339 254 Q HN 0.436 nan 8.270 nan 0.000 0.447 255 F N -2.037 117.856 119.950 -0.096 0.000 2.605 255 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 255 F C -0.805 174.940 175.800 -0.090 0.000 1.159 255 F CA -0.734 57.203 58.000 -0.104 0.000 0.999 255 F CB 1.586 40.523 39.000 -0.105 0.000 1.258 255 F HN 0.396 nan 8.300 nan 0.000 0.464 256 T N 1.503 116.047 114.554 -0.016 0.000 2.885 256 T HA 0.305 4.655 4.350 -0.000 0.000 0.322 256 T C -0.684 173.995 174.700 -0.034 0.000 1.387 256 T CA -0.610 61.449 62.100 -0.069 0.000 1.041 256 T CB 1.271 70.069 68.868 -0.117 0.000 1.287 256 T HN 0.911 nan 8.240 nan 0.000 0.491 257 N N 1.236 119.914 118.700 -0.037 0.000 2.276 257 N HA 0.075 4.815 4.740 -0.000 0.000 0.212 257 N C 1.015 176.508 175.510 -0.029 0.000 1.127 257 N CA 0.444 53.475 53.050 -0.032 0.000 0.834 257 N CB 0.057 38.519 38.487 -0.041 0.000 1.014 257 N HN 0.649 nan 8.380 nan 0.000 0.491 258 T N -3.358 111.173 114.554 -0.039 0.000 3.044 258 T HA 0.248 4.598 4.350 -0.000 0.000 0.260 258 T C 0.183 174.862 174.700 -0.035 0.000 1.019 258 T CA -0.476 61.604 62.100 -0.034 0.000 0.921 258 T CB -0.042 68.802 68.868 -0.040 0.000 1.053 258 T HN 0.063 nan 8.240 nan 0.000 0.533 259 L N 2.815 124.011 121.223 -0.044 0.000 2.272 259 L HA 0.601 4.941 4.340 -0.000 0.000 0.289 259 L C -0.759 176.080 176.870 -0.051 0.000 1.032 259 L CA 0.048 54.858 54.840 -0.050 0.000 0.810 259 L CB 1.275 43.294 42.059 -0.067 0.000 1.205 259 L HN 0.051 nan 8.230 nan 0.000 0.422 260 T N 3.184 117.716 114.554 -0.038 0.000 2.794 260 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 260 T C -0.236 174.443 174.700 -0.035 0.000 0.987 260 T CA -0.361 61.721 62.100 -0.030 0.000 0.993 260 T CB 1.004 69.868 68.868 -0.007 0.000 0.939 260 T HN 0.611 nan 8.240 nan 0.000 0.449 261 T N 3.219 117.746 114.554 -0.046 0.000 2.753 261 T HA 0.350 4.700 4.350 -0.000 0.000 0.297 261 T C 0.398 175.111 174.700 0.021 0.000 0.981 261 T CA -0.502 61.565 62.100 -0.055 0.000 0.956 261 T CB 0.573 69.360 68.868 -0.134 0.000 0.936 261 T HN 0.337 nan 8.240 nan 0.000 0.463 262 V N 5.565 125.508 119.914 0.049 0.000 2.572 262 V HA 0.123 4.243 4.120 -0.000 0.000 0.291 262 V C 1.136 177.321 176.094 0.152 0.000 1.039 262 V CA 0.143 62.495 62.300 0.086 0.000 1.055 262 V CB 0.612 32.478 31.823 0.073 0.000 0.969 262 V HN 0.858 nan 8.190 nan 0.000 0.482 263 L N 5.142 126.453 121.223 0.146 0.000 2.640 263 L HA 0.303 4.643 4.340 -0.000 0.000 0.230 263 L C 0.381 177.319 176.870 0.113 0.000 1.123 263 L CA 0.071 55.017 54.840 0.176 0.000 0.900 263 L CB 0.043 42.207 42.059 0.175 0.000 1.146 263 L HN 0.464 nan 8.230 nan 0.000 0.484 264 L N 1.255 122.531 121.223 0.089 0.000 2.380 264 L HA 0.098 4.438 4.340 -0.000 0.000 0.273 264 L C 0.300 177.198 176.870 0.046 0.000 1.138 264 L CA -0.543 54.333 54.840 0.061 0.000 0.832 264 L CB 0.393 42.485 42.059 0.054 0.000 1.124 264 L HN 0.158 nan 8.230 nan 0.000 0.454 265 D N 1.852 122.268 120.400 0.027 0.000 2.398 265 D HA -0.047 4.593 4.640 -0.000 0.000 0.264 265 D C 1.073 177.379 176.300 0.011 0.000 1.263 265 D CA -0.480 53.525 54.000 0.008 0.000 1.037 265 D CB 0.300 41.096 40.800 -0.006 0.000 1.101 265 D HN 0.608 nan 8.370 nan 0.000 0.551 266 E N -0.171 120.030 120.200 0.002 0.000 2.267 266 E HA -0.259 4.090 4.350 -0.000 0.000 0.197 266 E C 0.230 176.836 176.600 0.009 0.000 0.998 266 E CA 1.019 57.422 56.400 0.005 0.000 0.830 266 E CB -0.548 29.151 29.700 -0.002 0.000 0.751 266 E HN 0.386 nan 8.360 nan 0.000 0.491 267 N N 0.573 119.279 118.700 0.010 0.000 2.268 267 N HA 0.112 4.852 4.740 -0.000 0.000 0.204 267 N C 0.766 176.287 175.510 0.020 0.000 1.124 267 N CA 0.785 53.843 53.050 0.013 0.000 0.838 267 N CB 0.847 39.341 38.487 0.011 0.000 0.994 267 N HN 0.428 nan 8.380 nan 0.000 0.489 268 G N 0.085 108.898 108.800 0.023 0.000 2.153 268 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 268 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 268 G C -0.198 174.722 174.900 0.034 0.000 0.994 268 G CA 0.367 45.485 45.100 0.029 0.000 0.698 268 G HN 0.200 nan 8.290 nan 0.000 0.521 269 V N 0.206 120.138 119.914 0.031 0.000 2.417 269 V HA 0.812 4.932 4.120 -0.000 0.000 0.291 269 V C 1.009 177.126 176.094 0.038 0.000 1.024 269 V CA -0.130 62.191 62.300 0.035 0.000 0.861 269 V CB 1.532 33.372 31.823 0.029 0.000 0.985 269 V HN 0.653 nan 8.190 nan 0.000 0.436 270 G N 4.446 113.275 108.800 0.050 0.000 2.531 270 G HA2 0.630 4.590 3.960 -0.000 0.000 0.313 270 G HA3 0.630 4.590 3.960 -0.000 0.000 0.313 270 G C -2.914 172.020 174.900 0.057 0.000 1.238 270 G CA -1.817 43.319 45.100 0.059 0.000 0.994 270 G HN 0.546 nan 8.290 nan 0.000 0.493 271 P HA 0.146 nan 4.420 nan 0.000 0.265 271 P C -0.546 176.797 177.300 0.072 0.000 1.193 271 P CA 0.302 63.437 63.100 0.058 0.000 0.765 271 P CB 0.520 32.262 31.700 0.069 0.000 0.823 272 L N 3.627 124.888 121.223 0.063 0.000 2.296 272 L HA 0.328 4.668 4.340 -0.000 0.000 0.286 272 L C -0.062 176.860 176.870 0.087 0.000 1.023 272 L CA -0.760 54.125 54.840 0.076 0.000 0.812 272 L CB 1.203 43.293 42.059 0.052 0.000 1.223 272 L HN 0.353 nan 8.230 nan 0.000 0.421 273 C N 3.631 123.005 119.300 0.124 0.000 2.423 273 C HA 0.053 4.513 4.460 -0.000 0.000 0.378 273 C C 1.873 176.927 174.990 0.106 0.000 1.068 273 C CA -0.766 58.328 59.018 0.126 0.000 1.371 273 C CB -1.339 26.492 27.740 0.152 0.000 1.856 273 C HN 0.878 nan 8.230 nan 0.000 0.523 274 K N 1.852 122.298 120.400 0.077 0.000 2.063 274 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 274 K C 1.513 178.148 176.600 0.057 0.000 1.048 274 K CA 1.851 58.171 56.287 0.055 0.000 0.928 274 K CB -0.103 32.419 32.500 0.036 0.000 0.713 274 K HN 0.599 nan 8.250 nan 0.000 0.442 275 G N 0.826 109.669 108.800 0.071 0.000 3.523 275 G HA2 0.075 4.035 3.960 -0.000 0.000 0.270 275 G HA3 0.075 4.035 3.960 -0.000 0.000 0.270 275 G C -0.717 174.221 174.900 0.063 0.000 1.134 275 G CA -0.387 44.751 45.100 0.063 0.000 0.825 275 G HN 0.396 nan 8.290 nan 0.000 0.534 276 E N -1.274 118.978 120.200 0.086 0.000 2.660 276 E HA -0.174 4.176 4.350 -0.000 0.000 0.260 276 E C 0.737 177.345 176.600 0.013 0.000 1.122 276 E CA 0.365 56.826 56.400 0.101 0.000 0.755 276 E CB -1.321 28.451 29.700 0.119 0.000 1.345 276 E HN 0.499 nan 8.360 nan 0.000 0.421 277 G N 0.867 109.661 108.800 -0.009 0.000 2.644 277 G HA2 0.523 4.483 3.960 -0.000 0.000 0.300 277 G HA3 0.523 4.483 3.960 -0.000 0.000 0.300 277 G C -0.765 174.031 174.900 -0.174 0.000 1.395 277 G CA -0.762 44.252 45.100 -0.144 0.000 0.964 277 G HN 0.035 nan 8.290 nan 0.000 0.511 278 L N 2.515 123.596 121.223 -0.237 0.000 2.349 278 L HA 0.608 4.948 4.340 -0.000 0.000 0.275 278 L C -1.136 175.551 176.870 -0.305 0.000 1.115 278 L CA -0.828 53.910 54.840 -0.171 0.000 0.820 278 L CB 0.323 42.274 42.059 -0.179 0.000 1.135 278 L HN 0.478 nan 8.230 nan 0.000 0.445 279 Y N 5.463 125.694 120.300 -0.115 0.000 2.335 279 Y HA 0.573 5.123 4.550 -0.000 0.000 0.338 279 Y C -0.442 175.359 175.900 -0.165 0.000 0.977 279 Y CA -0.516 57.501 58.100 -0.138 0.000 1.114 279 Y CB 1.400 39.787 38.460 -0.121 0.000 1.182 279 Y HN 0.392 nan 8.280 nan 0.000 0.463 280 L N 3.389 124.534 121.223 -0.130 0.000 2.341 280 L HA 0.695 5.035 4.340 -0.000 0.000 0.278 280 L C -0.573 176.213 176.870 -0.140 0.000 1.005 280 L CA -0.491 54.155 54.840 -0.323 0.000 0.818 280 L CB 1.827 43.391 42.059 -0.824 0.000 1.259 280 L HN 0.573 nan 8.230 nan 0.000 0.418 281 S N 1.527 117.261 115.700 0.057 0.000 2.549 281 S HA 0.821 5.291 4.470 -0.000 0.000 0.280 281 S C -0.821 174.094 174.600 0.524 0.000 1.109 281 S CA -0.743 57.594 58.200 0.228 0.000 0.905 281 S CB 2.246 65.495 63.200 0.081 0.000 1.081 281 S HN 0.861 nan 8.310 nan 0.000 0.477 282 C N -0.258 119.398 119.300 0.594 0.000 3.231 282 C HA 0.916 5.376 4.460 -0.000 0.000 0.343 282 C C -1.424 173.733 174.990 0.278 0.000 1.349 282 C CA -0.751 58.586 59.018 0.532 0.000 1.209 282 C CB 0.650 28.705 27.740 0.525 0.000 1.475 282 C HN 1.021 nan 8.230 nan 0.000 0.460 283 V N 1.117 121.060 119.914 0.049 0.000 2.789 283 V HA 0.643 4.763 4.120 -0.000 0.000 0.300 283 V C -2.067 173.971 176.094 -0.094 0.000 1.184 283 V CA 0.079 62.301 62.300 -0.129 0.000 0.930 283 V CB 1.962 33.528 31.823 -0.429 0.000 1.041 283 V HN 1.041 nan 8.190 nan 0.000 0.430 284 D N 7.346 127.702 120.400 -0.073 0.000 2.363 284 D HA 0.403 5.043 4.640 -0.000 0.000 0.258 284 D C -0.440 175.754 176.300 -0.177 0.000 1.259 284 D CA 0.011 53.966 54.000 -0.075 0.000 0.921 284 D CB 1.691 42.568 40.800 0.128 0.000 1.201 284 D HN 0.492 nan 8.370 nan 0.000 0.524 285 I N 2.115 122.499 120.570 -0.312 0.000 2.342 285 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 285 I C 1.569 177.542 176.117 -0.240 0.000 1.010 285 I CA -0.354 60.807 61.300 -0.232 0.000 1.308 285 I CB 1.356 39.217 38.000 -0.232 0.000 1.400 285 I HN 0.117 nan 8.210 nan 0.000 0.488 286 M N 4.038 123.566 119.600 -0.119 0.000 2.492 286 M HA 0.308 4.788 4.480 -0.000 0.000 0.255 286 M C 0.911 177.162 176.300 -0.082 0.000 1.139 286 M CA 0.232 55.496 55.300 -0.061 0.000 1.096 286 M CB -0.405 32.168 32.600 -0.045 0.000 1.360 286 M HN 0.883 nan 8.290 nan 0.000 0.480 287 G N -0.876 107.846 108.800 -0.130 0.000 2.247 287 G HA2 0.039 3.999 3.960 -0.000 0.000 0.229 287 G HA3 0.039 3.999 3.960 -0.000 0.000 0.229 287 G C -2.007 172.742 174.900 -0.251 0.000 1.345 287 G CA -0.930 43.986 45.100 -0.306 0.000 1.100 287 G HN 0.224 nan 8.290 nan 0.000 0.473 288 W N 0.720 122.101 121.300 0.135 0.000 2.962 288 W HA 0.674 5.334 4.660 -0.000 0.000 0.341 288 W C 0.276 176.859 176.519 0.107 0.000 1.155 288 W CA -0.739 56.676 57.345 0.116 0.000 1.165 288 W CB 1.875 31.322 29.460 -0.022 0.000 1.435 288 W HN 0.940 nan 8.180 nan 0.000 0.546 289 R N 0.475 121.227 120.500 0.420 0.000 2.604 289 R HA 0.781 5.121 4.340 -0.000 0.000 0.287 289 R C -0.957 175.358 176.300 0.025 0.000 0.970 289 R CA -0.767 55.459 56.100 0.210 0.000 0.946 289 R CB 2.089 32.501 30.300 0.186 0.000 1.127 289 R HN 0.229 nan 8.270 nan 0.000 0.473 290 V N 0.041 119.886 119.914 -0.114 0.000 2.656 290 V HA 0.504 4.624 4.120 -0.000 0.000 0.307 290 V C 0.176 176.212 176.094 -0.097 0.000 1.051 290 V CA -0.331 61.842 62.300 -0.211 0.000 0.893 290 V CB 1.871 33.355 31.823 -0.566 0.000 0.999 290 V HN 1.083 nan 8.190 nan 0.000 0.426 291 T N 3.154 117.692 114.554 -0.026 0.000 2.726 291 T HA 0.345 4.695 4.350 -0.000 0.000 0.294 291 T C 0.863 175.511 174.700 -0.086 0.000 1.013 291 T CA -0.040 62.040 62.100 -0.033 0.000 0.996 291 T CB 0.553 69.454 68.868 0.055 0.000 1.016 291 T HN 0.831 nan 8.240 nan 0.000 0.529 292 R N 0.494 120.909 120.500 -0.142 0.000 2.310 292 R HA 0.176 4.516 4.340 -0.000 0.000 0.202 292 R C 0.044 176.256 176.300 -0.145 0.000 0.933 292 R CA 0.030 56.017 56.100 -0.188 0.000 1.054 292 R CB -0.035 30.061 30.300 -0.339 0.000 0.985 292 R HN 0.525 nan 8.270 nan 0.000 0.489 293 N N 0.674 119.313 118.700 -0.103 0.000 2.479 293 N HA 0.073 4.813 4.740 -0.000 0.000 0.261 293 N C -0.897 174.585 175.510 -0.047 0.000 0.979 293 N CA -0.472 52.477 53.050 -0.169 0.000 0.930 293 N CB 1.190 39.585 38.487 -0.154 0.000 1.172 293 N HN 0.005 nan 8.380 nan 0.000 0.499 294 Y N 0.329 120.618 120.300 -0.018 0.000 3.721 294 Y HA -0.269 4.281 4.550 -0.000 0.000 0.218 294 Y C 0.097 175.986 175.900 -0.017 0.000 1.188 294 Y CA 0.243 58.330 58.100 -0.021 0.000 1.607 294 Y CB -2.394 36.053 38.460 -0.022 0.000 1.496 294 Y HN 0.612 nan 8.280 nan 0.000 0.626 295 D N -2.387 118.083 120.400 0.116 0.000 2.737 295 D HA -0.164 4.476 4.640 -0.000 0.000 0.233 295 D C 0.008 176.397 176.300 0.149 0.000 1.155 295 D CA 1.061 55.114 54.000 0.088 0.000 0.667 295 D CB -1.060 39.804 40.800 0.106 0.000 1.060 295 D HN 0.261 nan 8.370 nan 0.000 0.427 296 V N 0.919 120.900 119.914 0.111 0.000 2.540 296 V HA -0.050 4.070 4.120 -0.000 0.000 0.297 296 V C 0.887 177.029 176.094 0.081 0.000 1.024 296 V CA 0.501 62.848 62.300 0.079 0.000 1.105 296 V CB 0.535 32.397 31.823 0.064 0.000 0.938 296 V HN 0.205 nan 8.190 nan 0.000 0.482 297 H N 3.618 122.537 119.070 -0.251 0.000 2.467 297 H HA 0.575 5.131 4.556 -0.000 0.000 0.331 297 H C -0.120 175.054 175.328 -0.258 0.000 1.120 297 H CA -0.401 55.490 56.048 -0.262 0.000 1.270 297 H CB 0.809 30.151 29.762 -0.699 0.000 1.466 297 H HN 0.653 nan 8.280 nan 0.000 0.504 298 H N 2.307 121.504 119.070 0.211 0.000 2.744 298 H HA 0.030 4.586 4.556 -0.000 0.000 0.339 298 H C -0.621 175.058 175.328 0.585 0.000 1.004 298 H CA -0.750 55.511 56.048 0.355 0.000 1.257 298 H CB 0.873 30.829 29.762 0.324 0.000 1.552 298 H HN 0.615 nan 8.280 nan 0.000 0.522 299 W N 2.360 124.044 121.300 0.639 0.000 2.158 299 W HA 0.163 4.823 4.660 -0.000 0.000 0.339 299 W C 0.859 177.583 176.519 0.341 0.000 1.294 299 W CA -0.047 57.545 57.345 0.412 0.000 1.231 299 W CB 0.492 30.098 29.460 0.243 0.000 1.143 299 W HN 0.347 nan 8.180 nan 0.000 0.571 300 R N 1.738 122.438 120.500 0.333 0.000 2.561 300 R HA 0.685 5.025 4.340 -0.000 0.000 0.297 300 R C -0.509 175.684 176.300 -0.178 0.000 0.969 300 R CA -0.651 55.349 56.100 -0.166 0.000 0.879 300 R CB 1.132 31.182 30.300 -0.416 0.000 1.178 300 R HN 0.562 nan 8.270 nan 0.000 0.445 301 G N 3.044 111.678 108.800 -0.276 0.000 2.569 301 G HA2 0.685 4.645 3.960 -0.000 0.000 0.300 301 G HA3 0.685 4.645 3.960 -0.000 0.000 0.300 301 G C -1.480 173.282 174.900 -0.231 0.000 1.269 301 G CA -0.676 44.309 45.100 -0.192 0.000 0.959 301 G HN 0.441 nan 8.290 nan 0.000 0.478 302 L N 1.202 122.341 121.223 -0.140 0.000 2.354 302 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 302 L C -2.091 174.744 176.870 -0.059 0.000 1.008 302 L CA -2.135 52.628 54.840 -0.129 0.000 0.819 302 L CB 3.215 45.206 42.059 -0.114 0.000 1.339 302 L HN 0.353 nan 8.230 nan 0.000 0.420 303 P HA 0.162 nan 4.420 nan 0.000 0.274 303 P C -1.375 175.958 177.300 0.056 0.000 1.231 303 P CA -0.468 62.660 63.100 0.045 0.000 0.790 303 P CB 1.253 32.988 31.700 0.058 0.000 0.951 304 R N 1.903 122.482 120.500 0.132 0.000 2.534 304 R HA 0.369 4.708 4.340 -0.000 0.000 0.301 304 R C -1.350 175.045 176.300 0.159 0.000 0.961 304 R CA -0.823 55.308 56.100 0.052 0.000 0.871 304 R CB 1.001 31.286 30.300 -0.025 0.000 1.170 304 R HN 0.492 nan 8.270 nan 0.000 0.446 305 Y N 4.307 124.554 120.300 -0.088 0.000 2.334 305 Y HA 0.498 5.048 4.550 -0.000 0.000 0.328 305 Y C -1.642 174.167 175.900 -0.151 0.000 1.130 305 Y CA -0.510 57.607 58.100 0.028 0.000 1.163 305 Y CB 0.934 39.391 38.460 -0.006 0.000 1.207 305 Y HN 0.496 nan 8.280 nan 0.000 0.471 306 F N 4.606 124.084 119.950 -0.786 0.000 2.547 306 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 306 F C -0.674 174.654 175.800 -0.787 0.000 1.121 306 F CA -0.989 56.659 58.000 -0.588 0.000 0.911 306 F CB 2.104 40.926 39.000 -0.297 0.000 1.179 306 F HN 0.361 nan 8.300 nan 0.000 0.443 307 K N 4.502 124.742 120.400 -0.268 0.000 2.616 307 K HA 0.639 4.959 4.320 -0.000 0.000 0.241 307 K C -1.679 174.906 176.600 -0.025 0.000 0.961 307 K CA -0.405 55.802 56.287 -0.134 0.000 0.942 307 K CB 0.679 33.202 32.500 0.039 0.000 1.153 307 K HN 0.549 nan 8.250 nan 0.000 0.452 308 I N 2.498 123.053 120.570 -0.026 0.000 2.353 308 I HA 0.237 4.407 4.170 -0.000 0.000 0.293 308 I C 0.093 176.198 176.117 -0.020 0.000 0.992 308 I CA -0.264 61.035 61.300 -0.001 0.000 1.268 308 I CB 2.038 40.031 38.000 -0.010 0.000 1.387 308 I HN 0.414 nan 8.210 nan 0.000 0.478 309 T N 7.164 121.723 114.554 0.009 0.000 2.767 309 T HA 0.728 5.078 4.350 -0.000 0.000 0.284 309 T C -0.346 174.372 174.700 0.030 0.000 0.973 309 T CA -0.363 61.744 62.100 0.013 0.000 0.996 309 T CB 0.482 69.369 68.868 0.032 0.000 0.927 309 T HN 0.179 nan 8.240 nan 0.000 0.456 310 L N 3.508 124.746 121.223 0.025 0.000 2.333 310 L HA 0.772 5.112 4.340 -0.000 0.000 0.263 310 L C 0.149 177.181 176.870 0.270 0.000 1.014 310 L CA -0.992 53.916 54.840 0.113 0.000 0.820 310 L CB 1.838 43.897 42.059 -0.001 0.000 1.352 310 L HN 0.608 nan 8.230 nan 0.000 0.421 311 R N -0.112 120.596 120.500 0.347 0.000 2.808 311 R HA 0.666 5.006 4.340 -0.000 0.000 0.272 311 R C -1.394 174.972 176.300 0.110 0.000 0.995 311 R CA -1.090 55.165 56.100 0.259 0.000 0.917 311 R CB 1.695 32.059 30.300 0.107 0.000 1.217 311 R HN 0.361 nan 8.270 nan 0.000 0.471 312 K N 1.303 121.570 120.400 -0.222 0.000 2.174 312 K HA 0.281 4.601 4.320 -0.000 0.000 0.275 312 K C -0.433 175.951 176.600 -0.360 0.000 1.015 312 K CA -0.663 55.304 56.287 -0.534 0.000 0.933 312 K CB 1.190 33.218 32.500 -0.788 0.000 1.025 312 K HN 0.374 nan 8.250 nan 0.000 0.463 313 R N 1.920 122.215 120.500 -0.342 0.000 2.599 313 R HA 0.264 4.604 4.340 -0.000 0.000 0.295 313 R C -1.718 174.450 176.300 -0.219 0.000 0.963 313 R CA -0.500 55.480 56.100 -0.201 0.000 0.883 313 R CB 0.748 31.010 30.300 -0.064 0.000 1.171 313 R HN 0.538 nan 8.270 nan 0.000 0.450 314 W N 5.228 126.489 121.300 -0.065 0.000 2.311 314 W HA 0.378 5.038 4.660 -0.000 0.000 0.310 314 W C -0.165 176.329 176.519 -0.042 0.000 1.274 314 W CA -0.380 56.930 57.345 -0.059 0.000 1.215 314 W CB 1.272 30.705 29.460 -0.046 0.000 1.227 314 W HN 0.324 nan 8.180 nan 0.000 0.523 315 V N 1.606 121.654 119.914 0.223 0.000 2.735 315 V HA 0.552 4.672 4.120 -0.000 0.000 0.310 315 V C -0.025 176.136 176.094 0.112 0.000 1.061 315 V CA -1.796 60.578 62.300 0.122 0.000 0.913 315 V CB 1.467 33.326 31.823 0.061 0.000 1.005 315 V HN 0.396 nan 8.190 nan 0.000 0.428 316 K N 0.000 120.441 120.400 0.069 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.313 56.287 0.044 0.000 0.838 316 K CB 0.000 32.514 32.500 0.024 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543