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 1xp4_1_C DATA FIRST_RESID 25 DATA SEQUENCE FTIAAKHAIA VEANTGKILY EKDATQPVEI ASITKLITVY LVYEALENGS DATA SEQUENCE ITLSTPVDIS DYPYQLTTNS EASNIPXEAR NYTVEELLEA TLVSSANSAA DATA SEQUENCE IALAEKIAGS EKDFVDXXRA KLLEWGIQDA TVVNTTGLNN ETLGDNIYPG DATA SEQUENCE SKKDEENKLS AYDVAIVARN LIKKYPQVLE ITKKPSSTFA GXTITSTNYX DATA SEQUENCE LEGXPAYRGG FDGLKTGTTD KAGESFVGTT VEKGXRVITV VLNADHQDNN DATA SEQUENCE PYARFTATSS LXDYISSTFT LRKIVQQGDA YQDSKAPVQD GKEDTVIAVA DATA SEQUENCE PEDIYLIERV GNXXXQSVQF TPDSXXXXXX LEAGTVVGHL TYEDKDLIGQ DATA SEQUENCE GYITTERPSF EXVADKKI 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 25 F HA 0.000 nan 4.527 nan 0.000 0.279 25 F C 0.000 175.738 175.800 -0.103 0.000 0.967 25 F CA 0.000 57.939 58.000 -0.102 0.000 1.383 25 F CB 0.000 38.852 39.000 -0.246 0.000 1.145 26 T N 7.154 121.117 114.554 -0.984 0.000 2.886 26 T HA 0.525 4.875 4.350 -0.001 0.000 0.292 26 T C -0.772 173.288 174.700 -1.067 0.000 1.012 26 T CA -0.518 61.083 62.100 -0.832 0.000 0.982 26 T CB 1.896 70.566 68.868 -0.329 0.000 1.018 26 T HN 0.739 nan 8.240 nan 0.000 0.451 27 I N 2.440 122.525 120.570 -0.808 0.000 2.519 27 I HA 0.500 4.669 4.170 -0.001 0.000 0.287 27 I C 0.891 176.908 176.117 -0.167 0.000 1.047 27 I CA -0.585 60.469 61.300 -0.409 0.000 1.381 27 I CB 0.766 38.669 38.000 -0.161 0.000 1.417 27 I HN 0.799 nan 8.210 nan 0.000 0.540 28 A N 7.154 129.931 122.820 -0.071 0.000 2.900 28 A HA 0.562 4.881 4.320 -0.001 0.000 0.246 28 A C 0.234 177.806 177.584 -0.020 0.000 1.725 28 A CA 0.495 52.509 52.037 -0.039 0.000 1.400 28 A CB -1.147 17.848 19.000 -0.009 0.000 0.973 28 A HN 0.821 nan 8.150 nan 0.000 0.635 29 A N -0.314 122.489 122.820 -0.030 0.000 2.594 29 A HA 0.675 4.994 4.320 -0.001 0.000 0.291 29 A C 0.721 178.269 177.584 -0.061 0.000 1.105 29 A CA -0.613 51.417 52.037 -0.012 0.000 0.694 29 A CB 0.880 19.902 19.000 0.035 0.000 1.291 29 A HN 0.186 nan 8.150 nan 0.000 0.410 30 K N 0.111 120.461 120.400 -0.084 0.000 2.186 30 K HA 0.077 4.397 4.320 -0.001 0.000 0.202 30 K C -0.322 175.925 176.600 -0.588 0.000 1.052 30 K CA 0.968 57.089 56.287 -0.277 0.000 0.965 30 K CB -0.009 32.371 32.500 -0.201 0.000 0.746 30 K HN 0.694 nan 8.250 nan 0.000 0.457 31 H N -1.221 117.869 119.070 0.033 0.000 2.974 31 H HA 0.553 5.108 4.556 -0.001 0.000 0.366 31 H C -1.010 174.361 175.328 0.071 0.000 1.155 31 H CA -0.681 55.391 56.048 0.040 0.000 1.186 31 H CB 2.286 32.069 29.762 0.034 0.000 1.799 31 H HN 0.087 nan 8.280 nan 0.000 0.541 32 A N 2.195 125.134 122.820 0.199 0.000 2.586 32 A HA 0.729 5.049 4.320 -0.001 0.000 0.290 32 A C -1.635 176.068 177.584 0.199 0.000 1.086 32 A CA -0.580 51.583 52.037 0.211 0.000 0.665 32 A CB 2.143 21.305 19.000 0.270 0.000 1.279 32 A HN 0.625 nan 8.150 nan 0.000 0.423 33 I N -0.730 119.972 120.570 0.221 0.000 2.746 33 I HA 0.615 4.785 4.170 -0.001 0.000 0.290 33 I C -1.104 175.124 176.117 0.185 0.000 1.600 33 I CA -0.275 61.137 61.300 0.187 0.000 1.019 33 I CB 1.785 39.853 38.000 0.113 0.000 1.426 33 I HN 1.482 nan 8.210 nan 0.000 0.460 34 A N 6.575 129.514 122.820 0.199 0.000 2.386 34 A HA 0.898 5.218 4.320 -0.001 0.000 0.311 34 A C -1.316 176.287 177.584 0.032 0.000 1.068 34 A CA -0.352 51.766 52.037 0.135 0.000 0.743 34 A CB 1.809 20.939 19.000 0.217 0.000 1.258 34 A HN 1.255 nan 8.150 nan 0.000 0.429 35 V N -0.817 119.076 119.914 -0.035 0.000 3.049 35 V HA 0.712 4.832 4.120 -0.001 0.000 0.309 35 V C -0.483 175.542 176.094 -0.116 0.000 1.148 35 V CA -0.825 61.411 62.300 -0.107 0.000 0.990 35 V CB 1.933 33.681 31.823 -0.125 0.000 1.039 35 V HN 0.900 nan 8.190 nan 0.000 0.430 36 E N 2.347 122.459 120.200 -0.146 0.000 2.105 36 E HA 0.454 4.804 4.350 -0.001 0.000 0.285 36 E C 1.192 177.737 176.600 -0.091 0.000 1.055 36 E CA 0.521 56.852 56.400 -0.116 0.000 0.843 36 E CB 1.487 31.117 29.700 -0.117 0.000 1.067 36 E HN 1.089 nan 8.360 nan 0.000 0.398 37 A N 5.841 128.607 122.820 -0.088 0.000 1.883 37 A HA -0.370 3.950 4.320 -0.001 0.000 0.222 37 A C 1.964 179.507 177.584 -0.069 0.000 1.339 37 A CA 2.423 54.409 52.037 -0.085 0.000 0.692 37 A CB -0.870 18.080 19.000 -0.084 0.000 0.845 37 A HN 0.765 nan 8.150 nan 0.000 0.467 38 N N -0.764 117.907 118.700 -0.048 0.000 2.061 38 N HA -0.153 4.586 4.740 -0.001 0.000 0.193 38 N C 1.749 177.249 175.510 -0.017 0.000 1.030 38 N CA 2.932 55.963 53.050 -0.030 0.000 0.856 38 N CB -0.473 38.011 38.487 -0.004 0.000 1.023 38 N HN 0.671 nan 8.380 nan 0.000 0.424 39 T N -4.778 109.789 114.554 0.020 0.000 3.022 39 T HA 0.321 4.671 4.350 -0.001 0.000 0.250 39 T C 1.259 176.041 174.700 0.136 0.000 1.060 39 T CA 0.538 62.689 62.100 0.086 0.000 1.013 39 T CB -0.004 68.981 68.868 0.196 0.000 0.982 39 T HN 0.312 nan 8.240 nan 0.000 0.508 40 G N 2.011 110.821 108.800 0.017 0.000 2.160 40 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.251 40 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.251 40 G C -0.084 174.745 174.900 -0.119 0.000 1.008 40 G CA 0.356 45.439 45.100 -0.029 0.000 0.724 40 G HN 0.883 nan 8.290 nan 0.000 0.514 41 K N 0.629 120.854 120.400 -0.292 0.000 2.349 41 K HA 0.474 4.793 4.320 -0.001 0.000 0.288 41 K C 0.874 177.181 176.600 -0.488 0.000 1.058 41 K CA -0.787 55.001 56.287 -0.832 0.000 0.953 41 K CB 0.131 32.172 32.500 -0.765 0.000 0.997 41 K HN 0.272 nan 8.250 nan 0.000 0.477 42 I N 6.545 126.855 120.570 -0.433 0.000 2.533 42 I HA -0.081 4.088 4.170 -0.001 0.000 0.284 42 I C 1.001 176.981 176.117 -0.229 0.000 1.109 42 I CA 0.031 61.202 61.300 -0.215 0.000 1.412 42 I CB 0.606 38.548 38.000 -0.096 0.000 1.396 42 I HN 0.687 nan 8.210 nan 0.000 0.543 43 L N 6.497 127.631 121.223 -0.148 0.000 2.537 43 L HA 0.229 4.569 4.340 -0.001 0.000 0.224 43 L C -0.167 176.929 176.870 0.376 0.000 1.065 43 L CA 0.031 54.771 54.840 -0.167 0.000 0.860 43 L CB 0.148 42.026 42.059 -0.301 0.000 1.086 43 L HN 0.536 nan 8.230 nan 0.000 0.482 44 Y N 0.936 121.350 120.300 0.191 0.000 2.558 44 Y HA 0.496 5.045 4.550 -0.001 0.000 0.333 44 Y C -1.418 174.564 175.900 0.138 0.000 1.125 44 Y CA -1.049 57.203 58.100 0.252 0.000 1.039 44 Y CB 1.515 40.183 38.460 0.346 0.000 1.331 44 Y HN -0.038 nan 8.280 nan 0.000 0.456 45 E N 5.251 124.949 120.200 -0.836 0.000 2.390 45 E HA 0.373 4.723 4.350 -0.001 0.000 0.280 45 E C -2.159 174.055 176.600 -0.644 0.000 0.992 45 E CA -0.875 55.229 56.400 -0.493 0.000 0.790 45 E CB 2.447 32.041 29.700 -0.177 0.000 1.248 45 E HN 0.698 nan 8.360 nan 0.000 0.447 46 K N 3.136 123.380 120.400 -0.259 0.000 2.729 46 K HA 0.168 4.488 4.320 -0.001 0.000 0.269 46 K C -1.078 175.510 176.600 -0.021 0.000 1.065 46 K CA -0.294 55.900 56.287 -0.156 0.000 1.000 46 K CB 0.465 32.918 32.500 -0.078 0.000 1.283 46 K HN 0.545 nan 8.250 nan 0.000 0.491 47 D N 3.303 123.699 120.400 -0.006 0.000 2.697 47 D HA -0.196 4.444 4.640 -0.001 0.000 0.235 47 D C 0.204 176.633 176.300 0.215 0.000 1.167 47 D CA 1.068 55.134 54.000 0.110 0.000 0.656 47 D CB -0.691 40.184 40.800 0.126 0.000 1.025 47 D HN 0.652 nan 8.370 nan 0.000 0.419 48 A N 0.075 122.953 122.820 0.097 0.000 2.208 48 A HA 0.073 4.392 4.320 -0.001 0.000 0.209 48 A C 1.996 179.625 177.584 0.075 0.000 1.161 48 A CA 1.408 53.509 52.037 0.107 0.000 0.782 48 A CB 0.028 19.095 19.000 0.111 0.000 0.816 48 A HN 0.490 nan 8.150 nan 0.000 0.477 49 T N -2.940 111.620 114.554 0.011 0.000 3.069 49 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 49 T C 0.659 175.334 174.700 -0.042 0.000 1.053 49 T CA -0.066 62.007 62.100 -0.045 0.000 0.964 49 T CB -0.177 68.619 68.868 -0.121 0.000 1.005 49 T HN 0.433 nan 8.240 nan 0.000 0.532 50 Q N 2.458 122.233 119.800 -0.043 0.000 2.294 50 Q HA 0.311 4.651 4.340 -0.001 0.000 0.257 50 Q C -2.843 173.071 176.000 -0.142 0.000 0.955 50 Q CA -2.449 53.308 55.803 -0.077 0.000 0.936 50 Q CB 0.992 29.703 28.738 -0.046 0.000 1.188 50 Q HN 0.132 nan 8.270 nan 0.000 0.420 51 P HA 0.015 nan 4.420 nan 0.000 0.271 51 P C -1.233 175.999 177.300 -0.114 0.000 1.226 51 P CA -0.026 63.024 63.100 -0.083 0.000 0.765 51 P CB 0.825 32.499 31.700 -0.044 0.000 0.835 52 V N 0.115 119.952 119.914 -0.128 0.000 3.181 52 V HA 0.567 4.687 4.120 -0.001 0.000 0.308 52 V C -0.448 175.615 176.094 -0.051 0.000 1.214 52 V CA -1.477 60.757 62.300 -0.110 0.000 1.053 52 V CB 1.817 33.519 31.823 -0.201 0.000 1.069 52 V HN 0.147 nan 8.190 nan 0.000 0.441 53 E N 1.517 121.705 120.200 -0.021 0.000 2.452 53 E HA 0.311 4.661 4.350 -0.001 0.000 0.261 53 E C 0.596 177.203 176.600 0.011 0.000 0.987 53 E CA 0.941 57.342 56.400 0.002 0.000 0.926 53 E CB 0.578 30.285 29.700 0.012 0.000 0.934 53 E HN 0.785 nan 8.360 nan 0.000 0.452 54 I N -0.332 120.251 120.570 0.021 0.000 4.240 54 I HA 0.490 4.660 4.170 -0.001 0.000 0.331 54 I C 0.969 177.112 176.117 0.043 0.000 1.381 54 I CA -0.150 61.170 61.300 0.033 0.000 1.136 54 I CB 0.073 38.092 38.000 0.032 0.000 1.137 54 I HN 0.509 nan 8.210 nan 0.000 0.411 55 A N 1.995 124.839 122.820 0.039 0.000 5.481 55 A HA -0.382 3.938 4.320 -0.001 0.000 0.318 55 A C 1.678 179.292 177.584 0.051 0.000 1.837 55 A CA 1.833 53.895 52.037 0.043 0.000 0.717 55 A CB -2.171 16.854 19.000 0.042 0.000 1.349 55 A HN 0.440 nan 8.150 nan 0.000 0.388 56 S N -0.258 115.473 115.700 0.052 0.000 2.520 56 S HA -0.107 4.363 4.470 -0.001 0.000 0.249 56 S C 1.470 176.112 174.600 0.069 0.000 0.983 56 S CA 1.534 59.768 58.200 0.056 0.000 0.958 56 S CB -0.794 62.438 63.200 0.054 0.000 0.750 56 S HN 0.486 nan 8.310 nan 0.000 0.527 57 I N 0.745 121.357 120.570 0.070 0.000 3.111 57 I HA -0.086 4.084 4.170 -0.001 0.000 0.272 57 I C 2.060 178.226 176.117 0.081 0.000 1.268 57 I CA 0.661 62.004 61.300 0.071 0.000 1.467 57 I CB -0.497 37.536 38.000 0.057 0.000 1.087 57 I HN 0.200 nan 8.210 nan 0.000 0.467 58 T N 0.930 115.532 114.554 0.080 0.000 2.803 58 T HA -0.173 4.177 4.350 -0.001 0.000 0.269 58 T C 1.808 176.580 174.700 0.121 0.000 1.052 58 T CA 1.172 63.329 62.100 0.095 0.000 1.136 58 T CB -0.149 68.770 68.868 0.086 0.000 0.864 58 T HN 0.373 nan 8.240 nan 0.000 0.467 59 K N 0.813 121.277 120.400 0.107 0.000 2.281 59 K HA 0.004 4.323 4.320 -0.001 0.000 0.203 59 K C 2.016 178.710 176.600 0.156 0.000 1.046 59 K CA 0.773 57.129 56.287 0.116 0.000 0.938 59 K CB -0.321 32.227 32.500 0.080 0.000 0.737 59 K HN 0.372 nan 8.250 nan 0.000 0.458 60 L N 0.484 121.802 121.223 0.158 0.000 2.093 60 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 60 L C 2.224 179.259 176.870 0.276 0.000 1.085 60 L CA 1.021 55.978 54.840 0.195 0.000 0.755 60 L CB -0.364 41.785 42.059 0.150 0.000 0.904 60 L HN 0.169 nan 8.230 nan 0.000 0.435 61 I N -0.716 120.005 120.570 0.252 0.000 2.286 61 I HA -0.222 3.948 4.170 -0.001 0.000 0.245 61 I C 2.498 178.808 176.117 0.323 0.000 1.104 61 I CA 1.195 62.664 61.300 0.282 0.000 1.397 61 I CB -0.516 37.590 38.000 0.177 0.000 1.072 61 I HN 0.204 nan 8.210 nan 0.000 0.417 62 T N 0.827 115.576 114.554 0.324 0.000 2.674 62 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 62 T C 2.063 176.987 174.700 0.373 0.000 1.039 62 T CA 1.515 63.875 62.100 0.433 0.000 1.150 62 T CB -0.379 68.645 68.868 0.260 0.000 0.864 62 T HN 0.093 nan 8.240 nan 0.000 0.427 63 V N 0.512 120.595 119.914 0.281 0.000 2.380 63 V HA -0.217 3.902 4.120 -0.001 0.000 0.251 63 V C 2.027 178.330 176.094 0.348 0.000 1.063 63 V CA 1.744 64.201 62.300 0.262 0.000 1.055 63 V CB -0.807 31.180 31.823 0.274 0.000 0.657 63 V HN 0.485 nan 8.190 nan 0.000 0.455 64 Y N 0.432 120.913 120.300 0.301 0.000 2.128 64 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 64 Y C 2.228 178.260 175.900 0.221 0.000 1.154 64 Y CA 1.642 59.937 58.100 0.324 0.000 1.149 64 Y CB -0.222 38.514 38.460 0.461 0.000 0.976 64 Y HN 0.144 nan 8.280 nan 0.000 0.505 65 L N -1.220 120.271 121.223 0.446 0.000 2.275 65 L HA -0.182 4.157 4.340 -0.001 0.000 0.215 65 L C 2.132 179.120 176.870 0.196 0.000 1.119 65 L CA 0.608 55.622 54.840 0.290 0.000 0.790 65 L CB -0.559 41.581 42.059 0.134 0.000 0.919 65 L HN 0.153 nan 8.230 nan 0.000 0.443 66 V N -1.408 118.594 119.914 0.147 0.000 2.407 66 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 66 V C 2.114 178.067 176.094 -0.236 0.000 1.041 66 V CA 1.526 63.807 62.300 -0.032 0.000 1.040 66 V CB -0.566 31.190 31.823 -0.112 0.000 0.671 66 V HN 0.279 nan 8.190 nan 0.000 0.455 67 Y N 0.580 120.656 120.300 -0.374 0.000 2.293 67 Y HA -0.161 4.388 4.550 -0.001 0.000 0.291 67 Y C 2.600 178.052 175.900 -0.747 0.000 1.137 67 Y CA 1.776 59.410 58.100 -0.776 0.000 1.202 67 Y CB -0.100 37.413 38.460 -1.579 0.000 0.990 67 Y HN 0.327 nan 8.280 nan 0.000 0.537 68 E N -0.130 119.872 120.200 -0.331 0.000 2.046 68 E HA -0.180 4.170 4.350 -0.001 0.000 0.190 68 E C 2.360 178.987 176.600 0.046 0.000 0.982 68 E CA 0.943 57.356 56.400 0.022 0.000 0.800 68 E CB -0.164 29.650 29.700 0.190 0.000 0.756 68 E HN 0.372 nan 8.360 nan 0.000 0.449 69 A N 1.005 123.839 122.820 0.022 0.000 1.972 69 A HA -0.126 4.194 4.320 -0.001 0.000 0.219 69 A C 2.174 179.760 177.584 0.004 0.000 1.169 69 A CA 0.868 52.924 52.037 0.032 0.000 0.635 69 A CB -0.550 18.480 19.000 0.049 0.000 0.810 69 A HN 0.308 nan 8.150 nan 0.000 0.446 70 L N -1.000 120.193 121.223 -0.050 0.000 2.093 70 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 70 L C 2.669 179.549 176.870 0.016 0.000 1.085 70 L CA 1.767 56.578 54.840 -0.049 0.000 0.755 70 L CB -0.362 41.619 42.059 -0.130 0.000 0.904 70 L HN 0.588 nan 8.230 nan 0.000 0.435 71 E N 0.195 120.428 120.200 0.055 0.000 2.047 71 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 71 E C 1.875 178.529 176.600 0.089 0.000 0.987 71 E CA 1.119 57.591 56.400 0.120 0.000 0.799 71 E CB 0.132 29.971 29.700 0.231 0.000 0.752 71 E HN 0.473 nan 8.360 nan 0.000 0.449 72 N N -0.330 118.418 118.700 0.080 0.000 2.205 72 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 72 N C 1.419 176.957 175.510 0.047 0.000 1.015 72 N CA 1.611 54.700 53.050 0.065 0.000 0.862 72 N CB 0.030 38.554 38.487 0.062 0.000 0.986 72 N HN 0.426 nan 8.380 nan 0.000 0.429 73 G N -0.708 108.115 108.800 0.038 0.000 2.184 73 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.206 73 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.206 73 G C 1.006 175.919 174.900 0.022 0.000 0.995 73 G CA 0.635 45.752 45.100 0.028 0.000 0.651 73 G HN 0.456 nan 8.290 nan 0.000 0.511 74 S N -0.250 115.464 115.700 0.024 0.000 2.481 74 S HA 0.407 4.877 4.470 -0.001 0.000 0.231 74 S C 1.096 175.706 174.600 0.015 0.000 0.996 74 S CA 1.087 59.300 58.200 0.022 0.000 0.942 74 S CB -0.240 62.978 63.200 0.030 0.000 0.768 74 S HN 1.571 nan 8.310 nan 0.000 0.520 75 I N -1.575 119.000 120.570 0.008 0.000 3.095 75 I HA 0.756 4.926 4.170 -0.001 0.000 0.310 75 I C -0.893 175.218 176.117 -0.011 0.000 1.196 75 I CA -1.116 60.182 61.300 -0.003 0.000 0.985 75 I CB 2.262 40.256 38.000 -0.010 0.000 1.250 75 I HN 0.024 nan 8.210 nan 0.000 0.446 76 T N -0.359 114.185 114.554 -0.016 0.000 2.896 76 T HA 0.496 4.846 4.350 -0.001 0.000 0.297 76 T C 0.725 175.408 174.700 -0.027 0.000 1.108 76 T CA -0.912 61.177 62.100 -0.018 0.000 1.004 76 T CB 1.816 70.680 68.868 -0.006 0.000 1.159 76 T HN 0.690 nan 8.240 nan 0.000 0.499 77 L N 1.169 122.375 121.223 -0.029 0.000 2.189 77 L HA -0.104 4.235 4.340 -0.001 0.000 0.214 77 L C 2.443 179.304 176.870 -0.015 0.000 1.097 77 L CA 1.815 56.636 54.840 -0.031 0.000 0.764 77 L CB -0.539 41.508 42.059 -0.020 0.000 0.900 77 L HN 0.934 nan 8.230 nan 0.000 0.436 78 S N -3.139 112.555 115.700 -0.010 0.000 2.572 78 S HA 0.077 4.547 4.470 -0.001 0.000 0.228 78 S C 0.704 175.300 174.600 -0.007 0.000 0.963 78 S CA -0.524 57.672 58.200 -0.007 0.000 0.939 78 S CB -0.282 62.914 63.200 -0.007 0.000 0.804 78 S HN 0.151 nan 8.310 nan 0.000 0.480 79 T N 5.448 119.998 114.554 -0.007 0.000 2.853 79 T HA 0.252 4.601 4.350 -0.001 0.000 0.298 79 T C -2.664 172.035 174.700 -0.002 0.000 0.978 79 T CA -0.626 61.470 62.100 -0.006 0.000 1.152 79 T CB 0.481 69.346 68.868 -0.006 0.000 0.914 79 T HN 0.178 nan 8.240 nan 0.000 0.539 80 P HA 0.245 nan 4.420 nan 0.000 0.271 80 P C -0.950 176.349 177.300 -0.001 0.000 1.226 80 P CA -0.224 62.867 63.100 -0.014 0.000 0.765 80 P CB 0.535 32.215 31.700 -0.033 0.000 0.835 81 V N 3.746 123.673 119.914 0.021 0.000 2.487 81 V HA 0.249 4.368 4.120 -0.001 0.000 0.298 81 V C 0.133 176.252 176.094 0.042 0.000 1.028 81 V CA -0.548 61.773 62.300 0.034 0.000 0.860 81 V CB 1.870 33.724 31.823 0.053 0.000 0.991 81 V HN 0.447 nan 8.190 nan 0.000 0.427 82 D N 3.706 124.120 120.400 0.023 0.000 2.339 82 D HA 0.328 4.967 4.640 -0.001 0.000 0.245 82 D C -0.583 175.746 176.300 0.049 0.000 1.115 82 D CA -0.222 53.789 54.000 0.019 0.000 0.917 82 D CB 0.851 41.651 40.800 -0.000 0.000 1.192 82 D HN 0.257 nan 8.370 nan 0.000 0.428 83 I N 3.215 123.820 120.570 0.057 0.000 2.405 83 I HA 0.141 4.311 4.170 -0.001 0.000 0.280 83 I C 0.561 176.713 176.117 0.059 0.000 1.027 83 I CA -0.585 60.768 61.300 0.088 0.000 1.161 83 I CB 0.134 38.240 38.000 0.177 0.000 1.300 83 I HN 0.423 nan 8.210 nan 0.000 0.463 84 S N 4.067 119.807 115.700 0.067 0.000 2.626 84 S HA 0.174 4.643 4.470 -0.001 0.000 0.257 84 S C 0.928 175.607 174.600 0.131 0.000 1.288 84 S CA -0.429 57.817 58.200 0.077 0.000 0.980 84 S CB 1.168 64.424 63.200 0.093 0.000 0.975 84 S HN 0.532 nan 8.310 nan 0.000 0.577 85 D N 0.144 120.625 120.400 0.137 0.000 2.116 85 D HA -0.144 4.495 4.640 -0.001 0.000 0.193 85 D C 1.596 178.036 176.300 0.233 0.000 0.998 85 D CA 1.813 55.928 54.000 0.191 0.000 0.836 85 D CB -0.686 40.199 40.800 0.141 0.000 0.951 85 D HN 0.711 nan 8.370 nan 0.000 0.449 86 Y N 2.032 122.377 120.300 0.076 0.000 2.070 86 Y HA -0.143 4.406 4.550 -0.001 0.000 0.280 86 Y C -0.928 175.004 175.900 0.053 0.000 1.148 86 Y CA 1.578 59.709 58.100 0.052 0.000 1.125 86 Y CB -1.536 36.943 38.460 0.031 0.000 0.975 86 Y HN 0.009 nan 8.280 nan 0.000 0.492 87 P HA -0.172 nan 4.420 nan 0.000 0.216 87 P C 1.363 178.607 177.300 -0.093 0.000 1.153 87 P CA 1.908 64.812 63.100 -0.326 0.000 0.848 87 P CB -0.462 31.120 31.700 -0.198 0.000 0.787 88 Y N 0.990 121.248 120.300 -0.070 0.000 2.128 88 Y HA -0.229 4.320 4.550 -0.001 0.000 0.284 88 Y C 2.181 178.069 175.900 -0.019 0.000 1.154 88 Y CA 1.753 59.842 58.100 -0.020 0.000 1.149 88 Y CB -0.895 37.576 38.460 0.019 0.000 0.976 88 Y HN -0.016 nan 8.280 nan 0.000 0.505 89 Q N -0.419 119.343 119.800 -0.064 0.000 2.230 89 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 89 Q C 2.323 178.244 176.000 -0.132 0.000 0.963 89 Q CA 0.942 56.668 55.803 -0.129 0.000 0.866 89 Q CB -0.109 28.647 28.738 0.031 0.000 0.931 89 Q HN 0.500 nan 8.270 nan 0.000 0.452 90 L N 0.904 122.054 121.223 -0.122 0.000 2.191 90 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 90 L C 2.440 179.227 176.870 -0.138 0.000 1.103 90 L CA 1.633 56.401 54.840 -0.120 0.000 0.769 90 L CB -0.650 41.297 42.059 -0.187 0.000 0.908 90 L HN 0.481 nan 8.230 nan 0.000 0.438 91 T N -4.601 109.842 114.554 -0.186 0.000 2.708 91 T HA -0.209 4.141 4.350 -0.001 0.000 0.266 91 T C 1.778 176.385 174.700 -0.155 0.000 1.037 91 T CA 1.827 63.820 62.100 -0.178 0.000 1.146 91 T CB -0.571 68.171 68.868 -0.209 0.000 0.865 91 T HN 0.420 nan 8.240 nan 0.000 0.435 92 T N 0.950 115.391 114.554 -0.188 0.000 2.898 92 T HA 0.034 4.384 4.350 -0.001 0.000 0.241 92 T C 1.906 176.553 174.700 -0.088 0.000 1.024 92 T CA 0.694 62.713 62.100 -0.136 0.000 1.174 92 T CB -0.726 68.044 68.868 -0.164 0.000 0.873 92 T HN 0.219 nan 8.240 nan 0.000 0.422 93 N N 2.488 121.138 118.700 -0.084 0.000 2.503 93 N HA 0.006 4.746 4.740 -0.001 0.000 0.189 93 N C 0.447 175.939 175.510 -0.029 0.000 1.048 93 N CA 1.025 54.049 53.050 -0.044 0.000 0.905 93 N CB -0.238 38.233 38.487 -0.028 0.000 0.951 93 N HN 0.689 nan 8.380 nan 0.000 0.446 94 S N -1.023 114.654 115.700 -0.038 0.000 2.537 94 S HA 0.370 4.840 4.470 -0.001 0.000 0.270 94 S C -1.334 173.247 174.600 -0.032 0.000 1.142 94 S CA -0.968 57.218 58.200 -0.024 0.000 0.870 94 S CB 2.294 65.487 63.200 -0.011 0.000 1.112 94 S HN -0.050 nan 8.310 nan 0.000 0.466 95 E N 1.691 121.878 120.200 -0.022 0.000 2.089 95 E HA 0.707 5.056 4.350 -0.001 0.000 0.284 95 E C -0.529 176.060 176.600 -0.019 0.000 1.023 95 E CA -0.129 56.258 56.400 -0.023 0.000 0.819 95 E CB 0.944 30.636 29.700 -0.014 0.000 1.076 95 E HN 1.006 nan 8.360 nan 0.000 0.396 96 A N 3.433 126.235 122.820 -0.029 0.000 2.549 96 A HA 0.508 4.828 4.320 -0.001 0.000 0.297 96 A C -0.611 176.950 177.584 -0.039 0.000 1.061 96 A CA -0.716 51.305 52.037 -0.027 0.000 0.690 96 A CB 1.758 20.739 19.000 -0.032 0.000 1.287 96 A HN 0.441 nan 8.150 nan 0.000 0.402 97 S N 1.641 117.322 115.700 -0.032 0.000 2.629 97 S HA 0.290 4.760 4.470 -0.001 0.000 0.302 97 S C 0.096 174.651 174.600 -0.075 0.000 1.244 97 S CA 0.351 58.526 58.200 -0.042 0.000 1.098 97 S CB -0.839 62.344 63.200 -0.028 0.000 0.858 97 S HN 0.667 nan 8.310 nan 0.000 0.502 98 N N 1.557 120.202 118.700 -0.090 0.000 3.308 98 N HA 0.541 5.280 4.740 -0.001 0.000 0.276 98 N C -1.379 174.047 175.510 -0.140 0.000 1.533 98 N CA -0.502 52.468 53.050 -0.133 0.000 0.878 98 N CB 1.496 39.904 38.487 -0.131 0.000 1.566 98 N HN 0.598 nan 8.380 nan 0.000 0.546 99 I N -2.003 118.457 120.570 -0.184 0.000 3.095 99 I HA 0.684 4.853 4.170 -0.001 0.000 0.310 99 I C -2.583 173.456 176.117 -0.131 0.000 1.196 99 I CA -1.797 59.406 61.300 -0.161 0.000 0.985 99 I CB 1.591 39.449 38.000 -0.236 0.000 1.250 99 I HN 0.271 nan 8.210 nan 0.000 0.446 103 A N 1.570 124.518 122.820 0.214 0.000 2.067 103 A HA -0.040 4.280 4.320 -0.001 0.000 0.219 103 A C 1.131 178.638 177.584 -0.128 0.000 1.158 103 A CA 1.277 53.277 52.037 -0.062 0.000 0.661 103 A CB -0.448 18.354 19.000 -0.330 0.000 0.801 103 A HN 0.229 nan 8.150 nan 0.000 0.452 104 R N -0.958 119.582 120.500 0.066 0.000 3.627 104 R HA -0.165 4.175 4.340 -0.001 0.000 0.281 104 R C -0.467 175.799 176.300 -0.057 0.000 1.140 104 R CA 0.992 57.122 56.100 0.049 0.000 0.761 104 R CB -2.092 28.115 30.300 -0.155 0.000 1.181 104 R HN 0.679 nan 8.270 nan 0.000 0.472 105 N N -0.012 118.528 118.700 -0.267 0.000 2.839 105 N HA 0.153 4.892 4.740 -0.001 0.000 0.258 105 N C -1.719 173.461 175.510 -0.551 0.000 1.150 105 N CA -0.260 52.637 53.050 -0.256 0.000 0.957 105 N CB 0.974 39.325 38.487 -0.227 0.000 1.560 105 N HN 0.039 nan 8.380 nan 0.000 0.588 106 Y N -0.032 120.291 120.300 0.038 0.000 2.609 106 Y HA 0.379 4.929 4.550 -0.001 0.000 0.342 106 Y C 0.835 176.748 175.900 0.022 0.000 1.058 106 Y CA -0.489 57.630 58.100 0.032 0.000 1.055 106 Y CB 1.522 40.075 38.460 0.155 0.000 1.292 106 Y HN 0.165 nan 8.280 nan 0.000 0.476 107 T N 0.866 115.520 114.554 0.166 0.000 2.900 107 T HA 0.074 4.424 4.350 -0.001 0.000 0.307 107 T C 1.267 176.024 174.700 0.095 0.000 1.065 107 T CA -0.183 61.968 62.100 0.085 0.000 1.105 107 T CB 0.941 69.834 68.868 0.043 0.000 0.979 107 T HN 0.530 nan 8.240 nan 0.000 0.544 108 V N 2.320 122.257 119.914 0.038 0.000 2.287 108 V HA -0.165 3.954 4.120 -0.001 0.000 0.248 108 V C 2.526 178.621 176.094 0.001 0.000 1.053 108 V CA 2.194 64.498 62.300 0.006 0.000 1.027 108 V CB -0.577 31.225 31.823 -0.035 0.000 0.646 108 V HN 0.962 nan 8.190 nan 0.000 0.447 109 E N 0.003 120.205 120.200 0.004 0.000 2.077 109 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 109 E C 2.131 178.771 176.600 0.067 0.000 0.989 109 E CA 1.689 58.095 56.400 0.009 0.000 0.800 109 E CB -0.088 29.619 29.700 0.011 0.000 0.746 109 E HN 0.727 nan 8.360 nan 0.000 0.452 110 E N 0.389 120.659 120.200 0.116 0.000 2.031 110 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 110 E C 2.332 179.144 176.600 0.352 0.000 0.994 110 E CA 1.227 57.774 56.400 0.245 0.000 0.800 110 E CB -0.129 29.674 29.700 0.172 0.000 0.752 110 E HN 0.336 nan 8.360 nan 0.000 0.447 111 L N 0.619 121.990 121.223 0.247 0.000 2.083 111 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 111 L C 2.568 179.434 176.870 -0.005 0.000 1.083 111 L CA 0.385 55.274 54.840 0.083 0.000 0.752 111 L CB -0.320 41.770 42.059 0.052 0.000 0.899 111 L HN 0.173 nan 8.230 nan 0.000 0.433 112 L N 0.238 121.462 121.223 0.001 0.000 2.046 112 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 112 L C 2.429 179.304 176.870 0.008 0.000 1.077 112 L CA 1.839 56.661 54.840 -0.030 0.000 0.747 112 L CB -0.473 41.533 42.059 -0.088 0.000 0.896 112 L HN 0.228 nan 8.230 nan 0.000 0.432 113 E N -0.643 119.583 120.200 0.044 0.000 2.051 113 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 113 E C 2.132 178.744 176.600 0.020 0.000 0.991 113 E CA 1.314 57.752 56.400 0.062 0.000 0.799 113 E CB -0.254 29.511 29.700 0.108 0.000 0.748 113 E HN 0.563 nan 8.360 nan 0.000 0.449 114 A N -0.211 122.589 122.820 -0.033 0.000 2.019 114 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 114 A C 2.315 179.804 177.584 -0.158 0.000 1.164 114 A CA 1.920 53.833 52.037 -0.207 0.000 0.644 114 A CB -0.781 17.850 19.000 -0.614 0.000 0.805 114 A HN 0.333 nan 8.150 nan 0.000 0.449 115 T N 0.280 114.774 114.554 -0.100 0.000 2.698 115 T HA -0.019 4.331 4.350 -0.001 0.000 0.260 115 T C 1.836 176.528 174.700 -0.014 0.000 1.044 115 T CA 1.400 63.462 62.100 -0.064 0.000 1.149 115 T CB -0.345 68.499 68.868 -0.040 0.000 0.864 115 T HN 0.360 nan 8.240 nan 0.000 0.419 116 L N 0.786 122.021 121.223 0.020 0.000 2.093 116 L HA -0.044 4.295 4.340 -0.001 0.000 0.208 116 L C 2.595 179.491 176.870 0.043 0.000 1.085 116 L CA 0.816 55.688 54.840 0.054 0.000 0.755 116 L CB -0.526 41.585 42.059 0.087 0.000 0.904 116 L HN 0.155 nan 8.230 nan 0.000 0.435 117 V N -1.719 118.208 119.914 0.022 0.000 2.379 117 V HA -0.107 4.013 4.120 -0.001 0.000 0.243 117 V C 1.991 178.075 176.094 -0.017 0.000 1.035 117 V CA 1.729 64.036 62.300 0.011 0.000 1.035 117 V CB 0.063 31.895 31.823 0.015 0.000 0.673 117 V HN 0.308 nan 8.190 nan 0.000 0.457 118 S N -1.146 114.529 115.700 -0.040 0.000 2.540 118 S HA 0.132 4.602 4.470 -0.001 0.000 0.218 118 S C 1.081 175.648 174.600 -0.056 0.000 0.977 118 S CA 0.725 58.891 58.200 -0.057 0.000 0.918 118 S CB 0.509 63.658 63.200 -0.085 0.000 0.806 118 S HN 0.561 nan 8.310 nan 0.000 0.496 119 S N 1.010 116.685 115.700 -0.042 0.000 3.561 119 S HA -0.231 4.238 4.470 -0.001 0.000 0.318 119 S C 0.371 174.932 174.600 -0.066 0.000 1.181 119 S CA 0.296 58.477 58.200 -0.031 0.000 0.916 119 S CB -1.855 61.342 63.200 -0.005 0.000 0.966 119 S HN 0.899 nan 8.310 nan 0.000 0.550 120 A N 1.377 124.128 122.820 -0.116 0.000 2.505 120 A HA 0.324 4.644 4.320 -0.001 0.000 0.271 120 A C 1.211 178.710 177.584 -0.143 0.000 1.112 120 A CA 0.389 52.330 52.037 -0.161 0.000 0.781 120 A CB 0.049 18.888 19.000 -0.268 0.000 1.059 120 A HN 0.658 nan 8.150 nan 0.000 0.508 121 N N 2.034 120.662 118.700 -0.121 0.000 2.309 121 N HA -0.099 4.640 4.740 -0.001 0.000 0.182 121 N C 1.584 176.998 175.510 -0.159 0.000 1.018 121 N CA 1.575 54.557 53.050 -0.113 0.000 0.876 121 N CB -0.050 38.384 38.487 -0.087 0.000 0.972 121 N HN 0.604 nan 8.380 nan 0.000 0.434 122 S N 0.565 116.153 115.700 -0.187 0.000 2.436 122 S HA 0.096 4.566 4.470 -0.001 0.000 0.228 122 S C 2.033 176.526 174.600 -0.177 0.000 1.014 122 S CA 0.646 58.723 58.200 -0.204 0.000 0.950 122 S CB 0.022 63.112 63.200 -0.183 0.000 0.784 122 S HN 0.459 nan 8.310 nan 0.000 0.504 123 A N 1.698 124.401 122.820 -0.196 0.000 1.873 123 A HA 0.156 4.475 4.320 -0.001 0.000 0.215 123 A C 2.341 179.840 177.584 -0.141 0.000 1.186 123 A CA 1.590 53.517 52.037 -0.182 0.000 0.616 123 A CB -1.089 17.766 19.000 -0.242 0.000 0.823 123 A HN 0.494 nan 8.150 nan 0.000 0.442 124 A N 0.099 122.836 122.820 -0.139 0.000 1.877 124 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 124 A C 2.132 179.607 177.584 -0.181 0.000 1.186 124 A CA 1.541 53.497 52.037 -0.136 0.000 0.620 124 A CB -0.672 18.276 19.000 -0.088 0.000 0.822 124 A HN 0.496 nan 8.150 nan 0.000 0.443 125 I N -0.151 120.323 120.570 -0.160 0.000 2.163 125 I HA -0.317 3.853 4.170 -0.001 0.000 0.243 125 I C 2.988 179.020 176.117 -0.141 0.000 1.085 125 I CA 1.218 62.428 61.300 -0.149 0.000 1.347 125 I CB -0.478 37.391 38.000 -0.218 0.000 1.044 125 I HN 0.365 nan 8.210 nan 0.000 0.408 126 A N 0.886 123.634 122.820 -0.120 0.000 1.940 126 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 126 A C 2.307 179.835 177.584 -0.093 0.000 1.176 126 A CA 1.492 53.488 52.037 -0.069 0.000 0.631 126 A CB -0.803 18.184 19.000 -0.021 0.000 0.814 126 A HN 0.400 nan 8.150 nan 0.000 0.446 127 L N -1.017 120.117 121.223 -0.148 0.000 2.056 127 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 127 L C 3.104 179.793 176.870 -0.302 0.000 1.078 127 L CA 0.992 55.725 54.840 -0.177 0.000 0.749 127 L CB -0.520 41.428 42.059 -0.185 0.000 0.901 127 L HN 0.422 nan 8.230 nan 0.000 0.433 128 A N -0.114 122.383 122.820 -0.538 0.000 1.902 128 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 128 A C 2.169 179.606 177.584 -0.245 0.000 1.181 128 A CA 1.640 53.131 52.037 -0.910 0.000 0.623 128 A CB -0.415 17.996 19.000 -0.981 0.000 0.818 128 A HN 0.458 nan 8.150 nan 0.000 0.443 129 E N -0.710 119.419 120.200 -0.117 0.000 2.150 129 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 129 E C 2.023 178.630 176.600 0.012 0.000 0.985 129 E CA 1.259 57.658 56.400 -0.002 0.000 0.814 129 E CB -0.086 29.627 29.700 0.023 0.000 0.752 129 E HN 0.485 nan 8.360 nan 0.000 0.466 130 K N 1.442 121.832 120.400 -0.017 0.000 2.057 130 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 130 K C 1.766 178.388 176.600 0.036 0.000 1.050 130 K CA 1.025 57.316 56.287 0.005 0.000 0.935 130 K CB -0.153 32.341 32.500 -0.010 0.000 0.715 130 K HN 0.071 nan 8.250 nan 0.000 0.439 131 I N -0.515 120.091 120.570 0.060 0.000 2.333 131 I HA -0.089 4.081 4.170 -0.001 0.000 0.246 131 I C 1.544 177.769 176.117 0.180 0.000 1.106 131 I CA 1.175 62.564 61.300 0.148 0.000 1.411 131 I CB -0.003 38.169 38.000 0.288 0.000 1.082 131 I HN 0.186 nan 8.210 nan 0.000 0.420 132 A N -0.543 122.410 122.820 0.221 0.000 2.508 132 A HA 0.506 4.826 4.320 -0.001 0.000 0.257 132 A C 1.536 179.188 177.584 0.114 0.000 1.226 132 A CA 0.494 52.640 52.037 0.182 0.000 0.947 132 A CB 0.165 19.324 19.000 0.264 0.000 1.079 132 A HN 0.483 nan 8.150 nan 0.000 0.531 133 G N -0.304 108.549 108.800 0.087 0.000 2.304 133 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.252 133 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.252 133 G C 0.383 175.316 174.900 0.055 0.000 1.014 133 G CA 0.778 45.912 45.100 0.057 0.000 0.619 133 G HN 2.244 nan 8.290 nan 0.000 0.525 134 S N -1.472 114.274 115.700 0.076 0.000 2.580 134 S HA 0.568 5.038 4.470 -0.001 0.000 0.281 134 S C 0.227 174.892 174.600 0.108 0.000 1.129 134 S CA 0.630 58.870 58.200 0.067 0.000 0.862 134 S CB 1.503 64.718 63.200 0.025 0.000 1.090 134 S HN 0.528 nan 8.310 nan 0.000 0.451 135 E N 1.624 121.892 120.200 0.113 0.000 2.130 135 E HA -0.231 4.119 4.350 -0.001 0.000 0.196 135 E C 1.744 178.452 176.600 0.180 0.000 0.998 135 E CA 1.541 58.040 56.400 0.165 0.000 0.806 135 E CB -0.120 29.694 29.700 0.190 0.000 0.738 135 E HN 0.652 nan 8.360 nan 0.000 0.459 136 K N 0.326 120.760 120.400 0.056 0.000 2.063 136 K HA -0.201 4.119 4.320 -0.001 0.000 0.208 136 K C 1.517 178.161 176.600 0.073 0.000 1.048 136 K CA 1.821 58.081 56.287 -0.045 0.000 0.928 136 K CB -0.032 32.286 32.500 -0.304 0.000 0.713 136 K HN 0.157 nan 8.250 nan 0.000 0.442 137 D N -0.128 120.319 120.400 0.078 0.000 2.149 137 D HA -0.131 4.508 4.640 -0.001 0.000 0.201 137 D C 1.710 178.095 176.300 0.142 0.000 0.972 137 D CA 0.730 54.786 54.000 0.093 0.000 0.835 137 D CB -0.168 40.675 40.800 0.072 0.000 0.966 137 D HN 0.178 nan 8.370 nan 0.000 0.476 138 F N 1.578 121.562 119.950 0.057 0.000 2.134 138 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 138 F C 2.251 178.093 175.800 0.069 0.000 1.097 138 F CA 0.851 58.885 58.000 0.057 0.000 1.264 138 F CB -0.187 38.850 39.000 0.061 0.000 1.001 138 F HN -0.242 nan 8.300 nan 0.000 0.479 139 V N -0.112 119.958 119.914 0.261 0.000 2.392 139 V HA -0.257 3.862 4.120 -0.001 0.000 0.249 139 V C 1.000 177.134 176.094 0.068 0.000 1.059 139 V CA 1.431 63.844 62.300 0.189 0.000 1.051 139 V CB -0.719 31.307 31.823 0.338 0.000 0.658 139 V HN 0.190 nan 8.190 nan 0.000 0.455 144 A N 1.938 124.648 122.820 -0.184 0.000 1.873 144 A HA -0.118 4.202 4.320 -0.001 0.000 0.215 144 A C 1.937 179.347 177.584 -0.290 0.000 1.186 144 A CA 1.315 53.239 52.037 -0.188 0.000 0.616 144 A CB -0.233 18.671 19.000 -0.160 0.000 0.823 144 A HN -0.004 nan 8.150 nan 0.000 0.442 145 K N 0.011 120.160 120.400 -0.417 0.000 2.001 145 K HA -0.119 4.200 4.320 -0.001 0.000 0.214 145 K C 1.961 178.051 176.600 -0.849 0.000 1.050 145 K CA 1.643 57.476 56.287 -0.757 0.000 0.934 145 K CB -0.885 31.069 32.500 -0.910 0.000 0.718 145 K HN 0.559 nan 8.250 nan 0.000 0.443 146 L N 0.635 121.537 121.223 -0.535 0.000 2.043 146 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 146 L C 2.548 179.351 176.870 -0.112 0.000 1.075 146 L CA 1.210 55.908 54.840 -0.236 0.000 0.752 146 L CB -0.507 41.492 42.059 -0.101 0.000 0.891 146 L HN 0.164 nan 8.230 nan 0.000 0.432 147 L N -0.553 120.587 121.223 -0.138 0.000 2.093 147 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 147 L C 2.629 179.464 176.870 -0.058 0.000 1.085 147 L CA 1.104 55.902 54.840 -0.070 0.000 0.755 147 L CB -0.431 41.582 42.059 -0.076 0.000 0.904 147 L HN 0.332 nan 8.230 nan 0.000 0.435 148 E N -0.296 119.816 120.200 -0.147 0.000 2.153 148 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 148 E C 1.650 178.285 176.600 0.058 0.000 0.988 148 E CA 1.047 57.386 56.400 -0.103 0.000 0.811 148 E CB 0.041 29.604 29.700 -0.229 0.000 0.746 148 E HN 0.462 nan 8.360 nan 0.000 0.466 149 W N -0.170 121.091 121.300 -0.065 0.000 3.180 149 W HA 0.259 4.918 4.660 -0.001 0.000 0.254 149 W C 1.439 177.935 176.519 -0.039 0.000 1.318 149 W CA 0.928 58.231 57.345 -0.070 0.000 1.608 149 W CB 0.119 29.514 29.460 -0.109 0.000 1.124 149 W HN 0.391 nan 8.180 nan 0.000 0.694 150 G N 0.350 109.253 108.800 0.172 0.000 2.279 150 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.223 150 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.223 150 G C 0.311 175.282 174.900 0.117 0.000 1.015 150 G CA -0.190 44.983 45.100 0.122 0.000 0.621 150 G HN 0.128 nan 8.290 nan 0.000 0.506 151 I N 2.227 122.884 120.570 0.144 0.000 2.598 151 I HA 0.265 4.435 4.170 -0.001 0.000 0.284 151 I C 1.241 177.395 176.117 0.061 0.000 1.140 151 I CA 1.138 62.511 61.300 0.121 0.000 1.420 151 I CB 0.773 38.856 38.000 0.140 0.000 1.387 151 I HN 0.525 nan 8.210 nan 0.000 0.553 152 Q N 4.820 124.647 119.800 0.045 0.000 2.063 152 Q HA 0.151 4.490 4.340 -0.001 0.000 0.258 152 Q C -0.729 175.272 176.000 0.003 0.000 0.855 152 Q CA -0.398 55.413 55.803 0.013 0.000 1.057 152 Q CB 0.366 29.109 28.738 0.008 0.000 1.267 152 Q HN 0.782 nan 8.270 nan 0.000 0.419 153 D N -0.343 120.062 120.400 0.008 0.000 2.594 153 D HA 0.263 4.903 4.640 -0.001 0.000 0.256 153 D C 0.036 176.331 176.300 -0.008 0.000 1.393 153 D CA -0.256 53.742 54.000 -0.004 0.000 0.797 153 D CB 0.332 41.130 40.800 -0.003 0.000 1.110 153 D HN 0.273 nan 8.370 nan 0.000 0.495 154 A N 0.048 122.863 122.820 -0.008 0.000 2.271 154 A HA 0.658 4.978 4.320 -0.001 0.000 0.288 154 A C -0.005 177.558 177.584 -0.035 0.000 1.094 154 A CA -0.193 51.836 52.037 -0.014 0.000 0.828 154 A CB 0.772 19.768 19.000 -0.006 0.000 1.091 154 A HN 0.070 nan 8.150 nan 0.000 0.493 155 T N 1.137 115.669 114.554 -0.037 0.000 2.963 155 T HA 0.480 4.830 4.350 -0.001 0.000 0.328 155 T C -1.020 173.646 174.700 -0.057 0.000 1.048 155 T CA -0.182 61.885 62.100 -0.056 0.000 1.033 155 T CB 0.569 69.409 68.868 -0.046 0.000 1.010 155 T HN 0.459 nan 8.240 nan 0.000 0.469 156 V N 4.110 123.971 119.914 -0.088 0.000 2.417 156 V HA 0.439 4.559 4.120 -0.001 0.000 0.291 156 V C 1.006 177.017 176.094 -0.138 0.000 1.024 156 V CA -0.573 61.684 62.300 -0.072 0.000 0.861 156 V CB 1.549 33.342 31.823 -0.050 0.000 0.985 156 V HN 0.765 nan 8.190 nan 0.000 0.436 157 V N 1.076 120.950 119.914 -0.067 0.000 3.539 157 V HA 0.442 4.562 4.120 -0.001 0.000 0.262 157 V C 0.203 176.367 176.094 0.116 0.000 1.381 157 V CA 0.594 62.858 62.300 -0.060 0.000 1.060 157 V CB 0.090 31.900 31.823 -0.022 0.000 0.842 157 V HN 0.889 nan 8.190 nan 0.000 0.445 158 N N -0.658 118.110 118.700 0.114 0.000 2.610 158 N HA 0.375 5.114 4.740 -0.001 0.000 0.264 158 N C 0.227 175.831 175.510 0.156 0.000 1.348 158 N CA 0.181 53.329 53.050 0.163 0.000 0.819 158 N CB 1.173 39.749 38.487 0.148 0.000 1.521 158 N HN 0.040 nan 8.380 nan 0.000 0.497 159 T N -4.122 110.540 114.554 0.179 0.000 3.169 159 T HA 0.137 4.487 4.350 -0.001 0.000 0.250 159 T C 0.378 175.142 174.700 0.106 0.000 1.111 159 T CA 0.830 63.037 62.100 0.179 0.000 1.010 159 T CB -0.560 68.403 68.868 0.158 0.000 0.984 159 T HN 0.535 nan 8.240 nan 0.000 0.537 160 T N 0.434 115.042 114.554 0.088 0.000 3.056 160 T HA 0.477 4.826 4.350 -0.001 0.000 0.241 160 T C 1.552 176.286 174.700 0.056 0.000 1.006 160 T CA 0.508 62.641 62.100 0.055 0.000 1.115 160 T CB -0.069 68.822 68.868 0.038 0.000 0.939 160 T HN 0.651 nan 8.240 nan 0.000 0.462 161 G N 1.466 110.304 108.800 0.063 0.000 2.131 161 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.201 161 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.201 161 G C -0.085 174.842 174.900 0.045 0.000 1.000 161 G CA -0.343 44.789 45.100 0.053 0.000 0.680 161 G HN 0.435 nan 8.290 nan 0.000 0.514 162 L N 0.249 121.502 121.223 0.049 0.000 2.416 162 L HA 0.476 4.815 4.340 -0.001 0.000 0.262 162 L C 0.859 177.756 176.870 0.046 0.000 1.093 162 L CA -1.090 53.776 54.840 0.043 0.000 0.801 162 L CB 0.977 43.065 42.059 0.048 0.000 1.191 162 L HN 0.233 nan 8.230 nan 0.000 0.459 163 N N 0.967 119.690 118.700 0.038 0.000 2.514 163 N HA 0.013 4.752 4.740 -0.001 0.000 0.277 163 N C 0.418 175.954 175.510 0.044 0.000 1.126 163 N CA -0.294 52.778 53.050 0.035 0.000 0.978 163 N CB 1.065 39.567 38.487 0.026 0.000 1.106 163 N HN 0.551 nan 8.380 nan 0.000 0.461 164 N N 2.646 121.373 118.700 0.045 0.000 2.132 164 N HA -0.200 4.540 4.740 -0.001 0.000 0.191 164 N C 0.580 176.116 175.510 0.043 0.000 1.015 164 N CA 1.316 54.396 53.050 0.050 0.000 0.864 164 N CB -0.023 38.491 38.487 0.044 0.000 1.006 164 N HN 0.702 nan 8.380 nan 0.000 0.430 165 E N -0.587 119.633 120.200 0.033 0.000 2.463 165 E HA -0.072 4.278 4.350 -0.001 0.000 0.201 165 E C 0.876 177.496 176.600 0.032 0.000 1.045 165 E CA 0.696 57.113 56.400 0.027 0.000 0.872 165 E CB 0.017 29.729 29.700 0.020 0.000 0.797 165 E HN 0.386 nan 8.360 nan 0.000 0.538 166 T N 0.286 114.865 114.554 0.042 0.000 3.051 166 T HA 0.097 4.446 4.350 -0.001 0.000 0.255 166 T C 1.433 176.178 174.700 0.075 0.000 1.085 166 T CA 0.246 62.374 62.100 0.047 0.000 1.109 166 T CB 0.250 69.144 68.868 0.043 0.000 0.921 166 T HN 0.114 nan 8.240 nan 0.000 0.488 167 L N 0.992 122.268 121.223 0.088 0.000 2.629 167 L HA 0.314 4.653 4.340 -0.001 0.000 0.230 167 L C 2.017 178.923 176.870 0.060 0.000 1.151 167 L CA -0.208 54.708 54.840 0.127 0.000 0.924 167 L CB -1.196 40.941 42.059 0.130 0.000 1.137 167 L HN 0.349 nan 8.230 nan 0.000 0.457 168 G N 2.608 111.435 108.800 0.044 0.000 2.699 168 G HA2 -0.466 3.493 3.960 -0.001 0.000 0.347 168 G HA3 -0.466 3.493 3.960 -0.001 0.000 0.347 168 G C 0.767 175.666 174.900 -0.003 0.000 1.225 168 G CA 0.951 46.064 45.100 0.021 0.000 0.973 168 G HN 0.595 nan 8.290 nan 0.000 0.551 169 D N 0.917 121.302 120.400 -0.025 0.000 2.349 169 D HA 0.052 4.692 4.640 -0.001 0.000 0.214 169 D C 1.065 177.303 176.300 -0.103 0.000 1.063 169 D CA 0.261 54.233 54.000 -0.047 0.000 0.847 169 D CB -0.421 40.356 40.800 -0.039 0.000 0.933 169 D HN 0.359 nan 8.370 nan 0.000 0.513 170 N N 1.382 119.983 118.700 -0.166 0.000 2.484 170 N HA 0.134 4.874 4.740 -0.001 0.000 0.245 170 N C 0.513 175.885 175.510 -0.231 0.000 1.184 170 N CA -0.041 52.798 53.050 -0.353 0.000 0.884 170 N CB 0.525 38.503 38.487 -0.848 0.000 1.182 170 N HN 0.581 nan 8.380 nan 0.000 0.493 171 I N -2.670 117.844 120.570 -0.093 0.000 2.677 171 I HA 0.306 4.476 4.170 -0.001 0.000 0.305 171 I C 0.405 176.537 176.117 0.026 0.000 0.988 171 I CA -1.054 60.247 61.300 0.001 0.000 1.260 171 I CB 0.593 38.614 38.000 0.035 0.000 1.410 171 I HN -0.130 nan 8.210 nan 0.000 0.523 172 Y N 4.845 125.134 120.300 -0.018 0.000 2.811 172 Y HA 0.137 4.687 4.550 -0.001 0.000 0.334 172 Y C -2.126 173.765 175.900 -0.015 0.000 1.247 172 Y CA -1.085 57.009 58.100 -0.009 0.000 1.526 172 Y CB 0.149 38.614 38.460 0.008 0.000 1.284 172 Y HN 0.431 nan 8.280 nan 0.000 0.586 173 P HA 0.156 nan 4.420 nan 0.000 0.264 173 P C 0.291 177.690 177.300 0.165 0.000 1.236 173 P CA 1.724 64.789 63.100 -0.059 0.000 0.811 173 P CB 0.190 31.770 31.700 -0.200 0.000 0.840 174 G N 2.227 111.108 108.800 0.136 0.000 2.253 174 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.209 174 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.209 174 G C 0.387 175.352 174.900 0.110 0.000 0.997 174 G CA 0.115 45.291 45.100 0.127 0.000 0.640 174 G HN 0.668 nan 8.290 nan 0.000 0.496 175 S N 0.389 116.175 115.700 0.145 0.000 2.614 175 S HA 0.672 5.142 4.470 -0.001 0.000 0.265 175 S C 0.289 174.920 174.600 0.051 0.000 1.303 175 S CA -0.122 58.124 58.200 0.076 0.000 1.000 175 S CB 1.592 64.844 63.200 0.087 0.000 0.935 175 S HN 0.506 nan 8.310 nan 0.000 0.551 176 K N 0.878 121.296 120.400 0.029 0.000 2.168 176 K HA 0.214 4.533 4.320 -0.001 0.000 0.258 176 K C 1.068 177.683 176.600 0.024 0.000 1.010 176 K CA -0.620 55.680 56.287 0.022 0.000 0.929 176 K CB 0.522 33.029 32.500 0.012 0.000 0.998 176 K HN 0.574 nan 8.250 nan 0.000 0.479 177 K N 1.037 121.449 120.400 0.019 0.000 2.113 177 K HA -0.196 4.124 4.320 -0.001 0.000 0.208 177 K C 0.587 177.199 176.600 0.021 0.000 1.047 177 K CA 1.989 58.287 56.287 0.019 0.000 0.928 177 K CB -0.096 32.413 32.500 0.014 0.000 0.716 177 K HN 0.651 nan 8.250 nan 0.000 0.446 178 D N -0.089 120.321 120.400 0.017 0.000 2.559 178 D HA 0.061 4.700 4.640 -0.001 0.000 0.234 178 D C -0.376 175.934 176.300 0.016 0.000 1.226 178 D CA -0.213 53.797 54.000 0.017 0.000 0.830 178 D CB -0.200 40.607 40.800 0.012 0.000 1.028 178 D HN 0.027 nan 8.370 nan 0.000 0.492 179 E N 0.707 120.918 120.200 0.017 0.000 2.383 179 E HA 0.259 4.609 4.350 -0.001 0.000 0.264 179 E C -0.174 176.436 176.600 0.017 0.000 1.050 179 E CA 0.155 56.562 56.400 0.012 0.000 0.896 179 E CB 1.236 30.940 29.700 0.007 0.000 0.982 179 E HN 0.258 nan 8.360 nan 0.000 0.424 180 E N 1.470 121.676 120.200 0.011 0.000 2.343 180 E HA 0.236 4.586 4.350 -0.001 0.000 0.270 180 E C -0.935 175.669 176.600 0.008 0.000 0.895 180 E CA -0.965 55.445 56.400 0.016 0.000 0.767 180 E CB 1.441 31.151 29.700 0.017 0.000 1.248 180 E HN 0.364 nan 8.360 nan 0.000 0.440 181 N N 2.003 120.711 118.700 0.015 0.000 2.479 181 N HA 0.118 4.858 4.740 -0.001 0.000 0.257 181 N C -0.720 174.792 175.510 0.003 0.000 1.232 181 N CA 0.516 53.571 53.050 0.007 0.000 0.920 181 N CB 0.545 39.047 38.487 0.024 0.000 1.105 181 N HN 0.264 nan 8.380 nan 0.000 0.444 182 K N 1.623 122.019 120.400 -0.007 0.000 2.507 182 K HA 0.518 4.838 4.320 -0.001 0.000 0.251 182 K C -1.184 175.410 176.600 -0.010 0.000 0.943 182 K CA -0.648 55.631 56.287 -0.014 0.000 0.794 182 K CB 1.762 34.248 32.500 -0.024 0.000 1.188 182 K HN 0.221 nan 8.250 nan 0.000 0.428 183 L N 1.019 122.237 121.223 -0.008 0.000 2.434 183 L HA 0.330 4.670 4.340 -0.001 0.000 0.260 183 L C -0.105 176.760 176.870 -0.009 0.000 0.983 183 L CA -0.493 54.351 54.840 0.007 0.000 0.820 183 L CB 2.148 44.225 42.059 0.029 0.000 1.361 183 L HN 0.737 nan 8.230 nan 0.000 0.410 184 S N 0.610 116.317 115.700 0.012 0.000 2.617 184 S HA 0.601 5.070 4.470 -0.001 0.000 0.269 184 S C 1.222 175.850 174.600 0.047 0.000 1.292 184 S CA -0.004 58.198 58.200 0.004 0.000 1.010 184 S CB 1.497 64.720 63.200 0.037 0.000 0.944 184 S HN 0.819 nan 8.310 nan 0.000 0.536 185 A N 1.399 124.247 122.820 0.046 0.000 1.948 185 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 185 A C 1.870 179.512 177.584 0.096 0.000 1.177 185 A CA 1.907 53.989 52.037 0.075 0.000 0.636 185 A CB -1.499 17.566 19.000 0.108 0.000 0.815 185 A HN 1.064 nan 8.150 nan 0.000 0.449 186 Y N 1.126 121.425 120.300 -0.003 0.000 2.070 186 Y HA -0.261 4.289 4.550 -0.001 0.000 0.280 186 Y C 2.093 177.989 175.900 -0.007 0.000 1.148 186 Y CA 2.224 60.320 58.100 -0.007 0.000 1.125 186 Y CB -0.264 38.191 38.460 -0.008 0.000 0.975 186 Y HN 0.369 nan 8.280 nan 0.000 0.492 187 D N -0.420 120.084 120.400 0.173 0.000 2.116 187 D HA -0.204 4.436 4.640 -0.001 0.000 0.193 187 D C 2.390 178.690 176.300 -0.001 0.000 0.998 187 D CA 1.918 55.967 54.000 0.082 0.000 0.836 187 D CB -0.535 40.333 40.800 0.115 0.000 0.951 187 D HN 0.336 nan 8.370 nan 0.000 0.449 188 V N 1.561 121.481 119.914 0.009 0.000 2.407 188 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 188 V C 2.574 178.632 176.094 -0.060 0.000 1.055 188 V CA 1.749 64.046 62.300 -0.005 0.000 1.049 188 V CB -0.789 31.039 31.823 0.008 0.000 0.662 188 V HN 0.187 nan 8.190 nan 0.000 0.455 189 A N -0.138 122.620 122.820 -0.102 0.000 1.933 189 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 189 A C 2.185 179.640 177.584 -0.215 0.000 1.175 189 A CA 1.824 53.770 52.037 -0.152 0.000 0.628 189 A CB -0.492 18.402 19.000 -0.177 0.000 0.814 189 A HN 0.507 nan 8.150 nan 0.000 0.444 190 I N -0.538 119.870 120.570 -0.270 0.000 2.113 190 I HA -0.245 3.925 4.170 -0.001 0.000 0.238 190 I C 2.407 178.314 176.117 -0.350 0.000 1.070 190 I CA 1.407 62.519 61.300 -0.314 0.000 1.332 190 I CB -0.550 37.290 38.000 -0.266 0.000 1.044 190 I HN 0.165 nan 8.210 nan 0.000 0.402 191 V N 1.275 121.050 119.914 -0.232 0.000 2.231 191 V HA -0.393 3.726 4.120 -0.001 0.000 0.250 191 V C 2.750 178.723 176.094 -0.202 0.000 1.058 191 V CA 2.320 64.488 62.300 -0.221 0.000 1.022 191 V CB -1.244 30.618 31.823 0.066 0.000 0.640 191 V HN 0.558 nan 8.190 nan 0.000 0.445 192 A N -0.236 122.514 122.820 -0.116 0.000 1.892 192 A HA -0.318 4.002 4.320 -0.001 0.000 0.218 192 A C 2.407 179.917 177.584 -0.123 0.000 1.188 192 A CA 2.459 54.446 52.037 -0.084 0.000 0.631 192 A CB -0.661 18.290 19.000 -0.081 0.000 0.822 192 A HN 0.527 nan 8.150 nan 0.000 0.447 193 R N -0.411 119.980 120.500 -0.182 0.000 2.080 193 R HA -0.179 4.161 4.340 -0.001 0.000 0.236 193 R C 1.852 178.022 176.300 -0.216 0.000 1.137 193 R CA 1.870 57.857 56.100 -0.188 0.000 0.943 193 R CB -0.382 29.793 30.300 -0.208 0.000 0.846 193 R HN 0.539 nan 8.270 nan 0.000 0.431 194 N N 0.861 119.341 118.700 -0.367 0.000 2.205 194 N HA -0.192 4.548 4.740 -0.001 0.000 0.186 194 N C 1.647 177.131 175.510 -0.043 0.000 1.015 194 N CA 1.006 53.805 53.050 -0.418 0.000 0.862 194 N CB -0.289 37.515 38.487 -1.138 0.000 0.986 194 N HN 0.218 nan 8.380 nan 0.000 0.429 195 L N 0.993 122.242 121.223 0.044 0.000 2.023 195 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 195 L C 2.020 178.922 176.870 0.053 0.000 1.073 195 L CA 1.182 56.186 54.840 0.274 0.000 0.745 195 L CB -0.466 41.742 42.059 0.247 0.000 0.900 195 L HN 0.035 nan 8.230 nan 0.000 0.435 196 I N -0.495 120.061 120.570 -0.022 0.000 2.163 196 I HA -0.345 3.825 4.170 -0.001 0.000 0.243 196 I C 2.488 178.551 176.117 -0.091 0.000 1.085 196 I CA 1.575 62.838 61.300 -0.061 0.000 1.347 196 I CB -0.378 37.583 38.000 -0.066 0.000 1.044 196 I HN 0.277 nan 8.210 nan 0.000 0.408 197 K N 0.543 120.881 120.400 -0.102 0.000 2.026 197 K HA -0.239 4.081 4.320 -0.001 0.000 0.208 197 K C 2.196 178.695 176.600 -0.168 0.000 1.048 197 K CA 1.486 57.702 56.287 -0.119 0.000 0.929 197 K CB -0.093 32.336 32.500 -0.119 0.000 0.713 197 K HN -0.020 nan 8.250 nan 0.000 0.439 198 K N 0.059 120.323 120.400 -0.227 0.000 2.031 198 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 198 K C 0.039 176.207 176.600 -0.721 0.000 1.049 198 K CA 1.343 57.336 56.287 -0.489 0.000 0.939 198 K CB 0.162 32.309 32.500 -0.588 0.000 0.717 198 K HN 0.054 nan 8.250 nan 0.000 0.438 199 Y N 0.036 120.195 120.300 -0.235 0.000 2.726 199 Y HA 0.324 4.874 4.550 -0.001 0.000 0.367 199 Y C -2.105 173.581 175.900 -0.356 0.000 1.038 199 Y CA -2.755 55.114 58.100 -0.386 0.000 1.174 199 Y CB 1.139 39.142 38.460 -0.762 0.000 1.265 199 Y HN 0.146 nan 8.280 nan 0.000 0.622 200 P HA -0.211 nan 4.420 nan 0.000 0.218 200 P C 1.022 178.282 177.300 -0.067 0.000 1.146 200 P CA 1.570 64.619 63.100 -0.084 0.000 0.813 200 P CB 0.367 32.031 31.700 -0.060 0.000 0.778 201 Q N -0.743 119.019 119.800 -0.063 0.000 2.248 201 Q HA -0.128 4.211 4.340 -0.001 0.000 0.208 201 Q C 2.109 178.115 176.000 0.009 0.000 0.984 201 Q CA 0.989 56.794 55.803 0.004 0.000 0.875 201 Q CB -1.690 27.107 28.738 0.099 0.000 0.910 201 Q HN 0.150 nan 8.270 nan 0.000 0.433 202 V N 0.320 120.163 119.914 -0.117 0.000 2.469 202 V HA -0.240 3.879 4.120 -0.001 0.000 0.251 202 V C 1.670 177.792 176.094 0.046 0.000 1.064 202 V CA 1.499 63.791 62.300 -0.013 0.000 1.066 202 V CB -0.236 31.518 31.823 -0.114 0.000 0.667 202 V HN 0.439 nan 8.190 nan 0.000 0.461 203 L N -0.269 120.965 121.223 0.018 0.000 2.191 203 L HA -0.098 4.242 4.340 -0.001 0.000 0.212 203 L C 2.576 179.479 176.870 0.055 0.000 1.103 203 L CA 1.254 56.116 54.840 0.038 0.000 0.769 203 L CB -0.678 41.392 42.059 0.018 0.000 0.908 203 L HN 0.322 nan 8.230 nan 0.000 0.438 204 E N 0.109 120.342 120.200 0.055 0.000 2.338 204 E HA -0.112 4.238 4.350 -0.001 0.000 0.197 204 E C 2.087 178.731 176.600 0.073 0.000 1.007 204 E CA 1.036 57.473 56.400 0.061 0.000 0.849 204 E CB 0.103 29.841 29.700 0.063 0.000 0.774 204 E HN 0.595 nan 8.360 nan 0.000 0.506 205 I N 0.436 121.059 120.570 0.089 0.000 2.685 205 I HA -0.141 4.028 4.170 -0.001 0.000 0.251 205 I C 2.478 178.644 176.117 0.083 0.000 1.102 205 I CA 1.194 62.549 61.300 0.091 0.000 1.442 205 I CB -0.428 37.643 38.000 0.117 0.000 1.194 205 I HN 0.061 nan 8.210 nan 0.000 0.448 206 T N 0.231 114.839 114.554 0.091 0.000 2.803 206 T HA -0.224 4.126 4.350 -0.001 0.000 0.269 206 T C 1.723 176.478 174.700 0.092 0.000 1.052 206 T CA 1.470 63.627 62.100 0.094 0.000 1.136 206 T CB -0.533 68.399 68.868 0.106 0.000 0.864 206 T HN 0.441 nan 8.240 nan 0.000 0.467 207 K N 1.410 121.862 120.400 0.087 0.000 2.365 207 K HA 0.029 4.348 4.320 -0.001 0.000 0.199 207 K C 0.597 177.240 176.600 0.071 0.000 1.045 207 K CA 0.436 56.776 56.287 0.088 0.000 0.962 207 K CB -0.211 32.338 32.500 0.081 0.000 0.759 207 K HN 0.260 nan 8.250 nan 0.000 0.469 208 K N 2.050 122.485 120.400 0.060 0.000 2.412 208 K HA 0.055 4.375 4.320 -0.001 0.000 0.284 208 K C -2.091 174.529 176.600 0.033 0.000 1.046 208 K CA -1.450 54.864 56.287 0.046 0.000 0.999 208 K CB 0.950 33.477 32.500 0.046 0.000 0.941 208 K HN -0.077 nan 8.250 nan 0.000 0.474 209 P HA -0.128 nan 4.420 nan 0.000 0.226 209 P C -0.401 176.907 177.300 0.014 0.000 1.153 209 P CA 0.783 63.892 63.100 0.014 0.000 0.777 209 P CB 0.365 32.073 31.700 0.014 0.000 0.794 210 S N -4.424 111.288 115.700 0.021 0.000 2.578 210 S HA 0.658 5.127 4.470 -0.001 0.000 0.272 210 S C -0.753 173.867 174.600 0.033 0.000 1.145 210 S CA -0.573 57.642 58.200 0.025 0.000 0.835 210 S CB 1.492 64.708 63.200 0.025 0.000 1.104 210 S HN -0.110 nan 8.310 nan 0.000 0.458 211 S N -0.386 115.339 115.700 0.042 0.000 2.929 211 S HA 0.855 5.325 4.470 -0.001 0.000 0.311 211 S C -1.486 173.152 174.600 0.062 0.000 1.213 211 S CA -0.426 57.805 58.200 0.051 0.000 0.908 211 S CB 1.379 64.615 63.200 0.059 0.000 1.287 211 S HN 1.031 nan 8.310 nan 0.000 0.594 212 T N 1.883 116.479 114.554 0.071 0.000 2.824 212 T HA 0.599 4.949 4.350 -0.001 0.000 0.282 212 T C -1.733 173.033 174.700 0.111 0.000 0.993 212 T CA -0.145 62.000 62.100 0.074 0.000 0.967 212 T CB 0.917 69.805 68.868 0.033 0.000 0.960 212 T HN 0.373 nan 8.240 nan 0.000 0.441 213 F N 3.340 123.287 119.950 -0.005 0.000 2.430 213 F HA 0.533 5.059 4.527 -0.000 0.000 0.362 213 F C 0.696 176.506 175.800 0.015 0.000 1.103 213 F CA -0.733 57.255 58.000 -0.020 0.000 1.045 213 F CB 0.320 39.275 39.000 -0.076 0.000 1.276 213 F HN 0.884 nan 8.300 nan 0.000 0.444 214 A N 3.708 126.175 122.820 -0.589 0.000 2.771 214 A HA 0.165 4.484 4.320 -0.001 0.000 0.294 214 A C 1.172 178.690 177.584 -0.110 0.000 1.500 214 A CA 1.505 53.348 52.037 -0.324 0.000 0.829 214 A CB -2.120 16.690 19.000 -0.317 0.000 0.998 214 A HN 2.508 nan 8.150 nan 0.000 0.526 218 I N -0.778 119.829 120.570 0.062 0.000 2.750 218 I HA 0.923 5.093 4.170 -0.001 0.000 0.308 218 I C -0.684 175.449 176.117 0.027 0.000 1.016 218 I CA -0.779 60.544 61.300 0.038 0.000 1.098 218 I CB 2.369 40.387 38.000 0.030 0.000 1.279 218 I HN 0.480 nan 8.210 nan 0.000 0.454 219 T N 2.381 116.942 114.554 0.012 0.000 2.863 219 T HA 0.285 4.634 4.350 -0.001 0.000 0.285 219 T C -0.211 174.476 174.700 -0.021 0.000 1.009 219 T CA -0.426 61.680 62.100 0.011 0.000 0.989 219 T CB 1.693 70.582 68.868 0.034 0.000 1.004 219 T HN 0.742 nan 8.240 nan 0.000 0.455 220 S N 0.803 116.479 115.700 -0.040 0.000 2.585 220 S HA 0.194 4.664 4.470 -0.001 0.000 0.273 220 S C 1.568 176.035 174.600 -0.222 0.000 1.339 220 S CA -0.004 58.142 58.200 -0.090 0.000 1.028 220 S CB 0.383 63.536 63.200 -0.078 0.000 0.906 220 S HN 0.873 nan 8.310 nan 0.000 0.528 221 T N 0.801 115.221 114.554 -0.224 0.000 3.057 221 T HA 0.127 4.477 4.350 -0.001 0.000 0.254 221 T C 0.711 175.083 174.700 -0.546 0.000 1.094 221 T CA -0.122 61.770 62.100 -0.345 0.000 1.088 221 T CB -0.329 68.481 68.868 -0.096 0.000 0.934 221 T HN 0.491 nan 8.240 nan 0.000 0.497 222 N N 1.474 119.948 118.700 -0.376 0.000 2.399 222 N HA 0.115 4.855 4.740 -0.001 0.000 0.259 222 N C -1.175 173.900 175.510 -0.725 0.000 1.160 222 N CA -0.132 52.655 53.050 -0.438 0.000 0.946 222 N CB 0.008 38.445 38.487 -0.085 0.000 1.156 222 N HN 0.244 nan 8.380 nan 0.000 0.489 226 E N 1.660 121.985 120.200 0.208 0.000 2.480 226 E HA 0.332 4.682 4.350 -0.001 0.000 0.258 226 E C 0.477 177.025 176.600 -0.086 0.000 0.984 226 E CA 1.418 57.839 56.400 0.036 0.000 0.930 226 E CB 0.465 30.178 29.700 0.022 0.000 0.936 226 E HN 0.745 nan 8.360 nan 0.000 0.466 230 A N 0.018 122.542 122.820 -0.493 0.000 2.640 230 A HA 0.344 4.663 4.320 -0.001 0.000 0.282 230 A C -0.126 177.332 177.584 -0.209 0.000 1.357 230 A CA -0.256 51.599 52.037 -0.302 0.000 0.946 230 A CB -1.153 17.650 19.000 -0.328 0.000 1.065 230 A HN 0.323 nan 8.150 nan 0.000 0.541 231 Y N 1.100 121.261 120.300 -0.232 0.000 2.904 231 Y HA 0.175 4.725 4.550 -0.001 0.000 0.336 231 Y C 0.576 176.423 175.900 -0.089 0.000 1.263 231 Y CA 0.752 58.761 58.100 -0.153 0.000 1.547 231 Y CB 0.322 38.722 38.460 -0.100 0.000 1.272 231 Y HN 0.434 nan 8.280 nan 0.000 0.596 232 R N 4.944 124.961 120.500 -0.804 0.000 2.713 232 R HA 0.385 4.725 4.340 -0.001 0.000 0.282 232 R C -0.692 175.230 176.300 -0.629 0.000 1.472 232 R CA -0.051 55.729 56.100 -0.533 0.000 1.060 232 R CB 0.188 30.392 30.300 -0.162 0.000 1.237 232 R HN 0.946 nan 8.270 nan 0.000 0.484 233 G N 1.371 109.638 108.800 -0.889 0.000 2.238 233 G HA2 0.277 4.236 3.960 -0.001 0.000 0.234 233 G HA3 0.277 4.236 3.960 -0.001 0.000 0.234 233 G C 0.971 175.806 174.900 -0.108 0.000 1.181 233 G CA 0.675 45.533 45.100 -0.403 0.000 0.871 233 G HN 1.440 nan 8.290 nan 0.000 0.490 234 G N 1.462 110.250 108.800 -0.020 0.000 2.313 234 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.215 234 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.215 234 G C 0.442 175.333 174.900 -0.016 0.000 1.023 234 G CA 0.108 45.190 45.100 -0.031 0.000 0.626 234 G HN 0.702 nan 8.290 nan 0.000 0.503 235 F N 2.493 122.407 119.950 -0.061 0.000 2.444 235 F HA 0.493 5.019 4.527 -0.001 0.000 0.331 235 F C 1.078 176.896 175.800 0.031 0.000 1.167 235 F CA 1.211 59.211 58.000 -0.000 0.000 1.262 235 F CB 1.077 40.082 39.000 0.008 0.000 1.196 235 F HN 0.266 nan 8.300 nan 0.000 0.583 236 D N 0.061 120.630 120.400 0.282 0.000 3.244 236 D HA 0.298 4.937 4.640 -0.001 0.000 0.292 236 D C -0.386 176.021 176.300 0.179 0.000 1.652 236 D CA -0.032 54.080 54.000 0.186 0.000 0.803 236 D CB -0.346 40.517 40.800 0.104 0.000 1.390 236 D HN 0.729 nan 8.370 nan 0.000 0.528 237 G N -0.701 108.265 108.800 0.278 0.000 2.368 237 G HA2 0.414 4.374 3.960 -0.001 0.000 0.293 237 G HA3 0.414 4.374 3.960 -0.001 0.000 0.293 237 G C -1.087 173.995 174.900 0.303 0.000 1.467 237 G CA -0.390 44.842 45.100 0.220 0.000 0.804 237 G HN 0.095 nan 8.290 nan 0.000 0.535 238 L N -1.489 119.800 121.223 0.109 0.000 2.692 238 L HA 0.632 4.971 4.340 -0.001 0.000 0.175 238 L C -0.182 176.754 176.870 0.111 0.000 1.112 238 L CA 0.825 55.706 54.840 0.068 0.000 0.908 238 L CB 0.687 42.723 42.059 -0.039 0.000 1.672 238 L HN 0.660 nan 8.230 nan 0.000 0.500 239 K N 0.373 120.812 120.400 0.065 0.000 2.542 239 K HA 0.422 4.742 4.320 -0.001 0.000 0.259 239 K C -0.658 176.105 176.600 0.272 0.000 0.932 239 K CA -0.240 56.148 56.287 0.169 0.000 0.820 239 K CB 1.747 34.310 32.500 0.106 0.000 1.345 239 K HN 0.282 nan 8.250 nan 0.000 0.432 240 T N -0.590 114.174 114.554 0.350 0.000 2.862 240 T HA 0.854 5.204 4.350 -0.001 0.000 0.276 240 T C 0.192 174.997 174.700 0.176 0.000 0.974 240 T CA -0.610 61.700 62.100 0.351 0.000 0.966 240 T CB 1.546 70.571 68.868 0.262 0.000 1.072 240 T HN 0.673 nan 8.240 nan 0.000 0.538 241 G N -0.018 108.862 108.800 0.134 0.000 2.728 241 G HA2 0.530 4.489 3.960 -0.001 0.000 0.294 241 G HA3 0.530 4.489 3.960 -0.001 0.000 0.294 241 G C -1.193 173.746 174.900 0.065 0.000 1.398 241 G CA -0.717 44.435 45.100 0.086 0.000 1.183 241 G HN 0.813 nan 8.290 nan 0.000 0.578 242 T N 0.802 115.387 114.554 0.051 0.000 2.921 242 T HA 0.788 5.138 4.350 -0.001 0.000 0.297 242 T C -0.655 174.064 174.700 0.032 0.000 1.013 242 T CA -0.528 61.596 62.100 0.040 0.000 0.990 242 T CB 2.073 70.965 68.868 0.040 0.000 1.023 242 T HN 0.768 nan 8.240 nan 0.000 0.447 243 T N 1.327 115.897 114.554 0.027 0.000 2.885 243 T HA 0.304 4.654 4.350 -0.001 0.000 0.322 243 T C 0.170 174.879 174.700 0.014 0.000 1.387 243 T CA -0.537 61.576 62.100 0.021 0.000 1.041 243 T CB 1.576 70.458 68.868 0.024 0.000 1.287 243 T HN 0.417 nan 8.240 nan 0.000 0.491 244 D N 1.767 122.171 120.400 0.007 0.000 2.160 244 D HA -0.106 4.533 4.640 -0.001 0.000 0.189 244 D C 1.755 178.060 176.300 0.007 0.000 1.003 244 D CA 1.823 55.823 54.000 0.000 0.000 0.846 244 D CB 0.186 40.985 40.800 -0.001 0.000 0.949 244 D HN 0.551 nan 8.370 nan 0.000 0.446 245 K N -0.224 120.184 120.400 0.013 0.000 2.167 245 K HA 0.158 4.478 4.320 -0.001 0.000 0.203 245 K C 1.929 178.546 176.600 0.028 0.000 1.052 245 K CA 0.904 57.203 56.287 0.019 0.000 0.956 245 K CB 0.132 32.641 32.500 0.016 0.000 0.735 245 K HN 0.050 nan 8.250 nan 0.000 0.451 246 A N 1.343 124.181 122.820 0.029 0.000 2.123 246 A HA 0.234 4.554 4.320 -0.001 0.000 0.214 246 A C 1.064 178.676 177.584 0.047 0.000 1.152 246 A CA 0.785 52.844 52.037 0.038 0.000 0.728 246 A CB -0.558 18.464 19.000 0.036 0.000 0.814 246 A HN 0.359 nan 8.150 nan 0.000 0.464 247 G N -0.412 108.411 108.800 0.038 0.000 2.804 247 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.230 247 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.230 247 G C -0.488 174.436 174.900 0.041 0.000 1.386 247 G CA -0.107 45.017 45.100 0.039 0.000 0.875 247 G HN 0.525 nan 8.290 nan 0.000 0.557 248 E N 0.718 120.942 120.200 0.040 0.000 2.081 248 E HA 0.434 4.784 4.350 -0.001 0.000 0.270 248 E C 0.140 176.750 176.600 0.017 0.000 1.180 248 E CA 0.385 56.797 56.400 0.020 0.000 0.926 248 E CB 0.418 30.125 29.700 0.011 0.000 1.035 248 E HN 0.505 nan 8.360 nan 0.000 0.418 249 S N 2.554 118.277 115.700 0.037 0.000 2.600 249 S HA 0.732 5.202 4.470 -0.001 0.000 0.300 249 S C -1.062 173.632 174.600 0.157 0.000 1.087 249 S CA -0.757 57.490 58.200 0.079 0.000 0.965 249 S CB 1.231 64.478 63.200 0.079 0.000 1.089 249 S HN 0.446 nan 8.310 nan 0.000 0.496 250 F N 1.072 121.008 119.950 -0.024 0.000 2.652 250 F HA 0.470 4.997 4.527 -0.001 0.000 0.320 250 F C -2.057 173.786 175.800 0.072 0.000 1.115 250 F CA -0.654 57.351 58.000 0.008 0.000 1.053 250 F CB 0.683 39.633 39.000 -0.082 0.000 1.297 250 F HN 0.337 nan 8.300 nan 0.000 0.471 251 V N 5.503 125.033 119.914 -0.640 0.000 2.347 251 V HA 0.765 4.885 4.120 -0.001 0.000 0.280 251 V C 0.437 175.875 176.094 -1.094 0.000 1.021 251 V CA -0.061 61.896 62.300 -0.572 0.000 0.847 251 V CB 0.953 32.630 31.823 -0.243 0.000 0.990 251 V HN 1.014 nan 8.190 nan 0.000 0.444 252 G N 2.356 110.706 108.800 -0.750 0.000 2.441 252 G HA2 0.653 4.613 3.960 -0.001 0.000 0.334 252 G HA3 0.653 4.613 3.960 -0.001 0.000 0.334 252 G C -0.725 174.190 174.900 0.026 0.000 1.161 252 G CA -0.512 44.438 45.100 -0.249 0.000 0.935 252 G HN 0.614 nan 8.290 nan 0.000 0.488 253 T N -1.130 113.483 114.554 0.099 0.000 2.971 253 T HA 0.680 5.029 4.350 -0.001 0.000 0.304 253 T C -0.729 173.770 174.700 -0.335 0.000 1.038 253 T CA -0.280 61.753 62.100 -0.111 0.000 1.007 253 T CB 1.858 70.693 68.868 -0.056 0.000 1.055 253 T HN 0.871 nan 8.240 nan 0.000 0.451 254 T N 2.059 116.321 114.554 -0.487 0.000 2.762 254 T HA 0.651 5.001 4.350 -0.001 0.000 0.301 254 T C -1.815 172.689 174.700 -0.325 0.000 1.299 254 T CA -0.397 61.354 62.100 -0.582 0.000 1.005 254 T CB 1.481 69.602 68.868 -1.245 0.000 1.377 254 T HN 0.467 nan 8.240 nan 0.000 0.504 255 V N 2.832 122.598 119.914 -0.247 0.000 2.340 255 V HA 0.506 4.626 4.120 -0.001 0.000 0.277 255 V C -0.403 175.606 176.094 -0.141 0.000 1.017 255 V CA -0.559 61.645 62.300 -0.160 0.000 0.820 255 V CB 1.116 32.874 31.823 -0.108 0.000 1.028 255 V HN 0.799 nan 8.190 nan 0.000 0.436 256 E N 3.712 123.830 120.200 -0.137 0.000 2.176 256 E HA 0.475 4.824 4.350 -0.001 0.000 0.267 256 E C -0.509 176.040 176.600 -0.085 0.000 0.893 256 E CA -0.723 55.617 56.400 -0.101 0.000 0.761 256 E CB 1.389 31.032 29.700 -0.094 0.000 1.133 256 E HN 0.518 nan 8.360 nan 0.000 0.409 257 K N 1.678 122.033 120.400 -0.075 0.000 3.150 257 K HA -0.238 4.082 4.320 -0.001 0.000 0.267 257 K C 0.257 176.791 176.600 -0.110 0.000 1.028 257 K CA 0.458 56.698 56.287 -0.078 0.000 0.753 257 K CB -1.925 30.538 32.500 -0.062 0.000 1.288 257 K HN 1.086 nan 8.250 nan 0.000 0.473 261 V N 5.722 125.549 119.914 -0.145 0.000 2.715 261 V HA 0.600 4.719 4.120 -0.001 0.000 0.310 261 V C 0.041 176.058 176.094 -0.128 0.000 1.054 261 V CA -0.731 61.494 62.300 -0.126 0.000 0.928 261 V CB 2.051 33.805 31.823 -0.115 0.000 1.007 261 V HN 0.628 nan 8.190 nan 0.000 0.437 262 I N 2.462 122.978 120.570 -0.090 0.000 2.404 262 I HA 0.429 4.599 4.170 -0.001 0.000 0.293 262 I C -0.083 176.015 176.117 -0.033 0.000 0.992 262 I CA -0.120 61.133 61.300 -0.078 0.000 1.149 262 I CB 2.084 40.032 38.000 -0.088 0.000 1.315 262 I HN 0.529 nan 8.210 nan 0.000 0.446 263 T N 5.746 120.291 114.554 -0.015 0.000 2.807 263 T HA 0.543 4.893 4.350 -0.001 0.000 0.279 263 T C -0.558 174.137 174.700 -0.009 0.000 0.993 263 T CA -0.390 61.738 62.100 0.046 0.000 0.970 263 T CB 1.721 70.688 68.868 0.165 0.000 0.950 263 T HN 0.210 nan 8.240 nan 0.000 0.441 264 V N 4.264 124.207 119.914 0.049 0.000 2.447 264 V HA 0.474 4.594 4.120 -0.001 0.000 0.292 264 V C -0.626 175.531 176.094 0.105 0.000 1.021 264 V CA -0.747 61.576 62.300 0.039 0.000 0.850 264 V CB 1.784 33.627 31.823 0.033 0.000 1.005 264 V HN 0.669 nan 8.190 nan 0.000 0.426 265 V N 6.736 126.714 119.914 0.107 0.000 2.349 265 V HA 0.399 4.519 4.120 -0.001 0.000 0.284 265 V C 0.323 176.488 176.094 0.118 0.000 1.014 265 V CA -0.090 62.290 62.300 0.134 0.000 0.826 265 V CB 1.707 33.622 31.823 0.152 0.000 1.009 265 V HN 0.783 nan 8.190 nan 0.000 0.431 266 L N 3.791 125.094 121.223 0.134 0.000 2.808 266 L HA 0.468 4.808 4.340 -0.001 0.000 0.246 266 L C 0.541 177.497 176.870 0.144 0.000 1.153 266 L CA 0.310 55.228 54.840 0.131 0.000 0.956 266 L CB 0.185 42.322 42.059 0.130 0.000 1.270 266 L HN 0.714 nan 8.230 nan 0.000 0.528 267 N N 0.893 119.662 118.700 0.115 0.000 2.812 267 N HA 0.375 5.115 4.740 -0.001 0.000 0.262 267 N C -0.928 174.613 175.510 0.051 0.000 1.241 267 N CA -0.186 52.916 53.050 0.087 0.000 0.854 267 N CB 1.167 39.719 38.487 0.108 0.000 1.506 267 N HN 0.052 nan 8.380 nan 0.000 0.576 268 A N 2.400 125.245 122.820 0.041 0.000 2.301 268 A HA 0.339 4.658 4.320 -0.001 0.000 0.298 268 A C -0.478 177.122 177.584 0.026 0.000 1.185 268 A CA -0.410 51.641 52.037 0.023 0.000 0.830 268 A CB 0.494 19.494 19.000 0.001 0.000 1.112 268 A HN 0.625 nan 8.150 nan 0.000 0.508 269 D N 1.607 122.016 120.400 0.016 0.000 2.383 269 D HA 0.161 4.800 4.640 -0.001 0.000 0.252 269 D C 0.257 176.578 176.300 0.034 0.000 1.166 269 D CA 0.664 54.681 54.000 0.028 0.000 0.879 269 D CB 0.438 41.241 40.800 0.005 0.000 1.164 269 D HN 0.667 nan 8.370 nan 0.000 0.462 270 H N 2.484 121.544 119.070 -0.017 0.000 3.034 270 H HA -0.009 4.547 4.556 -0.001 0.000 0.324 270 H C -0.423 174.892 175.328 -0.022 0.000 1.015 270 H CA 0.526 56.562 56.048 -0.021 0.000 1.429 270 H CB 0.418 30.169 29.762 -0.018 0.000 1.429 270 H HN 0.028 nan 8.280 nan 0.000 0.585 271 Q N 4.429 123.833 119.800 -0.660 0.000 2.341 271 Q HA 0.072 4.412 4.340 -0.001 0.000 0.268 271 Q C 0.248 175.896 176.000 -0.586 0.000 1.013 271 Q CA -0.422 55.119 55.803 -0.436 0.000 0.798 271 Q CB 1.617 30.214 28.738 -0.235 0.000 1.253 271 Q HN 0.865 nan 8.270 nan 0.000 0.457 272 D N 2.373 122.582 120.400 -0.318 0.000 2.221 272 D HA -0.151 4.488 4.640 -0.001 0.000 0.204 272 D C 1.179 177.397 176.300 -0.136 0.000 0.982 272 D CA 1.434 55.351 54.000 -0.138 0.000 0.857 272 D CB 0.456 41.252 40.800 -0.006 0.000 0.934 272 D HN 0.567 nan 8.370 nan 0.000 0.475 273 N N -0.870 117.744 118.700 -0.144 0.000 2.092 273 N HA -0.110 4.629 4.740 -0.001 0.000 0.189 273 N C 0.079 175.499 175.510 -0.150 0.000 1.040 273 N CA 0.398 53.381 53.050 -0.112 0.000 0.845 273 N CB 0.157 38.594 38.487 -0.084 0.000 1.017 273 N HN -0.026 nan 8.380 nan 0.000 0.426 274 N N 0.319 118.911 118.700 -0.181 0.000 2.485 274 N HA 0.228 4.967 4.740 -0.001 0.000 0.243 274 N C -2.253 173.088 175.510 -0.282 0.000 0.987 274 N CA -2.041 50.890 53.050 -0.198 0.000 0.940 274 N CB 1.708 40.140 38.487 -0.092 0.000 1.122 274 N HN -0.014 nan 8.380 nan 0.000 0.509 275 P HA 0.030 nan 4.420 nan 0.000 0.229 275 P C -0.207 176.963 177.300 -0.217 0.000 1.160 275 P CA 0.899 63.776 63.100 -0.372 0.000 0.777 275 P CB 0.093 31.487 31.700 -0.511 0.000 0.814 276 Y N -1.288 119.050 120.300 0.063 0.000 2.583 276 Y HA 0.441 4.991 4.550 -0.001 0.000 0.294 276 Y C 2.016 177.943 175.900 0.045 0.000 1.170 276 Y CA -1.004 57.205 58.100 0.181 0.000 1.265 276 Y CB -1.485 37.124 38.460 0.249 0.000 1.119 276 Y HN -0.089 nan 8.280 nan 0.000 0.522 277 A N 1.582 124.423 122.820 0.035 0.000 1.903 277 A HA -0.325 3.994 4.320 -0.001 0.000 0.219 277 A C 2.534 180.089 177.584 -0.047 0.000 1.191 277 A CA 2.416 54.443 52.037 -0.017 0.000 0.638 277 A CB -0.622 18.336 19.000 -0.071 0.000 0.823 277 A HN 0.612 nan 8.150 nan 0.000 0.451 278 R N -1.619 118.775 120.500 -0.178 0.000 2.117 278 R HA -0.171 4.168 4.340 -0.001 0.000 0.243 278 R C 1.676 177.794 176.300 -0.303 0.000 1.143 278 R CA 2.176 58.107 56.100 -0.282 0.000 0.968 278 R CB -0.717 29.291 30.300 -0.486 0.000 0.863 278 R HN 0.437 nan 8.270 nan 0.000 0.444 279 F N 1.483 121.414 119.950 -0.031 0.000 2.270 279 F HA 0.093 4.620 4.527 -0.001 0.000 0.295 279 F C 2.560 178.334 175.800 -0.043 0.000 1.087 279 F CA 1.234 59.152 58.000 -0.136 0.000 1.365 279 F CB -0.803 38.050 39.000 -0.244 0.000 1.056 279 F HN -0.047 nan 8.300 nan 0.000 0.506 280 T N 0.223 114.873 114.554 0.159 0.000 2.708 280 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 280 T C 2.326 177.087 174.700 0.101 0.000 1.037 280 T CA 1.494 63.663 62.100 0.114 0.000 1.146 280 T CB -0.689 68.237 68.868 0.096 0.000 0.865 280 T HN 0.275 nan 8.240 nan 0.000 0.435 281 A N 1.020 123.893 122.820 0.088 0.000 2.019 281 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 281 A C 2.493 180.167 177.584 0.150 0.000 1.164 281 A CA 1.894 53.994 52.037 0.105 0.000 0.644 281 A CB -0.978 18.066 19.000 0.072 0.000 0.805 281 A HN 0.485 nan 8.150 nan 0.000 0.449 282 T N -1.124 113.531 114.554 0.169 0.000 2.809 282 T HA -0.071 4.279 4.350 -0.001 0.000 0.260 282 T C 2.244 177.079 174.700 0.225 0.000 1.039 282 T CA 1.451 63.697 62.100 0.244 0.000 1.141 282 T CB -0.254 68.826 68.868 0.353 0.000 0.869 282 T HN 0.502 nan 8.240 nan 0.000 0.437 283 S N 0.807 116.603 115.700 0.159 0.000 2.419 283 S HA -0.121 4.349 4.470 -0.001 0.000 0.233 283 S C 2.296 176.951 174.600 0.091 0.000 1.016 283 S CA 1.602 59.879 58.200 0.129 0.000 0.974 283 S CB -0.495 62.745 63.200 0.066 0.000 0.786 283 S HN 0.418 nan 8.310 nan 0.000 0.492 284 S N 0.332 116.088 115.700 0.093 0.000 2.345 284 S HA 0.018 4.487 4.470 -0.001 0.000 0.220 284 S C 0.974 175.545 174.600 -0.048 0.000 1.031 284 S CA 0.659 58.891 58.200 0.054 0.000 0.996 284 S CB -0.703 62.592 63.200 0.158 0.000 0.882 284 S HN 0.493 nan 8.310 nan 0.000 0.445 288 Y N 3.220 123.260 120.300 -0.434 0.000 2.114 288 Y HA -0.159 4.390 4.550 -0.001 0.000 0.284 288 Y C 2.125 177.910 175.900 -0.192 0.000 1.143 288 Y CA 1.752 59.563 58.100 -0.481 0.000 1.135 288 Y CB -0.333 37.548 38.460 -0.965 0.000 0.980 288 Y HN -0.093 nan 8.280 nan 0.000 0.499 289 I N -0.074 120.438 120.570 -0.098 0.000 2.091 289 I HA -0.366 3.804 4.170 -0.001 0.000 0.239 289 I C 2.469 178.559 176.117 -0.046 0.000 1.061 289 I CA 2.054 63.360 61.300 0.010 0.000 1.317 289 I CB -1.681 36.395 38.000 0.127 0.000 1.031 289 I HN 0.244 nan 8.210 nan 0.000 0.401 290 S N 0.824 116.485 115.700 -0.065 0.000 2.419 290 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 290 S C 1.976 176.507 174.600 -0.115 0.000 1.016 290 S CA 1.541 59.702 58.200 -0.064 0.000 0.974 290 S CB -0.215 62.953 63.200 -0.053 0.000 0.786 290 S HN 0.669 nan 8.310 nan 0.000 0.492 291 S N -0.058 115.529 115.700 -0.188 0.000 2.524 291 S HA 0.081 4.551 4.470 -0.001 0.000 0.216 291 S C 1.466 175.882 174.600 -0.307 0.000 0.987 291 S CA 0.446 58.526 58.200 -0.201 0.000 0.909 291 S CB -0.174 62.923 63.200 -0.172 0.000 0.781 291 S HN 0.373 nan 8.310 nan 0.000 0.521 292 T N 0.937 115.191 114.554 -0.500 0.000 3.039 292 T HA 0.420 4.770 4.350 -0.001 0.000 0.250 292 T C -0.246 173.912 174.700 -0.903 0.000 1.052 292 T CA 0.361 61.979 62.100 -0.804 0.000 1.125 292 T CB -0.088 67.959 68.868 -1.369 0.000 0.908 292 T HN 0.366 nan 8.240 nan 0.000 0.473 293 F N 0.433 120.279 119.950 -0.173 0.000 2.611 293 F HA 0.713 5.239 4.527 -0.001 0.000 0.324 293 F C 0.284 176.039 175.800 -0.074 0.000 1.061 293 F CA -0.988 56.956 58.000 -0.094 0.000 0.954 293 F CB 2.070 41.027 39.000 -0.073 0.000 1.301 293 F HN -0.243 nan 8.300 nan 0.000 0.482 294 T N 0.668 115.327 114.554 0.176 0.000 2.775 294 T HA 0.539 4.889 4.350 -0.001 0.000 0.320 294 T C -2.241 172.506 174.700 0.079 0.000 1.597 294 T CA -0.582 61.564 62.100 0.077 0.000 1.022 294 T CB 0.888 69.776 68.868 0.032 0.000 1.485 294 T HN 0.345 nan 8.240 nan 0.000 0.494 295 L N 3.193 124.444 121.223 0.046 0.000 2.260 295 L HA 0.579 4.919 4.340 -0.001 0.000 0.289 295 L C 0.615 177.602 176.870 0.195 0.000 1.057 295 L CA -0.020 54.872 54.840 0.087 0.000 0.811 295 L CB 0.763 42.791 42.059 -0.052 0.000 1.184 295 L HN 0.545 nan 8.230 nan 0.000 0.429 296 R N 3.269 123.850 120.500 0.135 0.000 2.265 296 R HA 0.263 4.603 4.340 -0.001 0.000 0.319 296 R C -0.195 176.073 176.300 -0.053 0.000 1.006 296 R CA -0.715 55.421 56.100 0.060 0.000 0.880 296 R CB 0.708 30.998 30.300 -0.016 0.000 1.077 296 R HN 0.472 nan 8.270 nan 0.000 0.454 297 K N 5.606 125.899 120.400 -0.178 0.000 2.338 297 K HA 0.065 4.385 4.320 -0.001 0.000 0.290 297 K C 1.183 177.568 176.600 -0.359 0.000 1.069 297 K CA -0.046 55.895 56.287 -0.575 0.000 0.941 297 K CB 0.428 32.575 32.500 -0.588 0.000 1.023 297 K HN 0.676 nan 8.250 nan 0.000 0.477 298 I N 0.955 121.290 120.570 -0.393 0.000 2.927 298 I HA 0.109 4.278 4.170 -0.001 0.000 0.268 298 I C -0.183 175.807 176.117 -0.211 0.000 1.153 298 I CA -0.235 60.901 61.300 -0.274 0.000 1.459 298 I CB 0.587 38.378 38.000 -0.349 0.000 1.149 298 I HN 0.037 nan 8.210 nan 0.000 0.443 299 V N 3.017 122.758 119.914 -0.289 0.000 2.686 299 V HA 0.347 4.466 4.120 -0.001 0.000 0.306 299 V C -0.808 175.156 176.094 -0.216 0.000 1.065 299 V CA -0.621 61.572 62.300 -0.179 0.000 0.894 299 V CB 1.666 33.392 31.823 -0.162 0.000 1.004 299 V HN 0.432 nan 8.190 nan 0.000 0.424 300 Q N 2.557 122.271 119.800 -0.143 0.000 2.257 300 Q HA 0.628 4.968 4.340 -0.001 0.000 0.262 300 Q C -0.183 175.771 176.000 -0.078 0.000 0.997 300 Q CA -0.832 54.890 55.803 -0.134 0.000 0.873 300 Q CB 1.947 30.618 28.738 -0.112 0.000 1.312 300 Q HN 0.697 nan 8.270 nan 0.000 0.450 301 Q N 0.311 120.074 119.800 -0.062 0.000 2.485 301 Q HA -0.008 4.332 4.340 -0.001 0.000 0.348 301 Q C 0.633 176.619 176.000 -0.024 0.000 1.097 301 Q CA 1.956 57.739 55.803 -0.033 0.000 1.079 301 Q CB -0.293 28.435 28.738 -0.017 0.000 1.108 301 Q HN 1.037 nan 8.270 nan 0.000 0.400 302 G N 3.164 111.955 108.800 -0.016 0.000 2.234 302 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.260 302 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.260 302 G C -0.410 174.485 174.900 -0.008 0.000 0.987 302 G CA 0.224 45.318 45.100 -0.010 0.000 0.625 302 G HN 0.698 nan 8.290 nan 0.000 0.532 303 D N 0.626 121.019 120.400 -0.011 0.000 2.268 303 D HA 0.738 5.378 4.640 -0.001 0.000 0.249 303 D C 0.546 176.856 176.300 0.017 0.000 1.008 303 D CA 0.632 54.631 54.000 -0.002 0.000 0.939 303 D CB 1.533 42.328 40.800 -0.008 0.000 1.170 303 D HN 0.639 nan 8.370 nan 0.000 0.468 304 A N 0.944 123.781 122.820 0.027 0.000 2.306 304 A HA 0.415 4.735 4.320 -0.001 0.000 0.330 304 A C -1.256 176.387 177.584 0.098 0.000 1.146 304 A CA -0.518 51.551 52.037 0.054 0.000 0.827 304 A CB 0.583 19.601 19.000 0.031 0.000 1.178 304 A HN 0.524 nan 8.150 nan 0.000 0.490 305 Y N 1.603 121.897 120.300 -0.010 0.000 2.454 305 Y HA 0.327 4.876 4.550 -0.001 0.000 0.345 305 Y C 0.361 176.268 175.900 0.013 0.000 0.970 305 Y CA -0.069 58.026 58.100 -0.008 0.000 1.204 305 Y CB 0.162 38.620 38.460 -0.003 0.000 1.122 305 Y HN 0.865 nan 8.280 nan 0.000 0.514 306 Q N 4.620 124.173 119.800 -0.411 0.000 2.439 306 Q HA -0.301 4.039 4.340 -0.001 0.000 0.361 306 Q C -0.834 175.083 176.000 -0.139 0.000 1.408 306 Q CA 1.201 56.801 55.803 -0.338 0.000 1.052 306 Q CB -1.276 27.143 28.738 -0.532 0.000 1.233 306 Q HN 0.885 nan 8.270 nan 0.000 0.347 307 D N -0.298 120.059 120.400 -0.072 0.000 3.038 307 D HA -0.137 4.503 4.640 -0.001 0.000 0.229 307 D C -0.867 175.437 176.300 0.005 0.000 1.182 307 D CA 1.426 55.411 54.000 -0.025 0.000 0.852 307 D CB -0.414 40.370 40.800 -0.026 0.000 0.932 307 D HN 0.419 nan 8.370 nan 0.000 0.406 308 S N 1.761 117.480 115.700 0.031 0.000 2.489 308 S HA 0.515 4.985 4.470 -0.001 0.000 0.277 308 S C 0.430 175.053 174.600 0.038 0.000 1.230 308 S CA -0.592 57.644 58.200 0.059 0.000 1.053 308 S CB 1.604 64.859 63.200 0.093 0.000 0.955 308 S HN 0.197 nan 8.310 nan 0.000 0.488 309 K N 1.235 121.656 120.400 0.034 0.000 2.498 309 K HA 0.641 4.961 4.320 -0.001 0.000 0.254 309 K C -1.256 175.358 176.600 0.023 0.000 0.933 309 K CA -0.710 55.591 56.287 0.023 0.000 0.806 309 K CB 2.278 34.786 32.500 0.014 0.000 1.301 309 K HN 0.605 nan 8.250 nan 0.000 0.432 310 A N 3.249 126.081 122.820 0.020 0.000 2.288 310 A HA 0.550 4.869 4.320 -0.001 0.000 0.320 310 A C -2.539 175.053 177.584 0.013 0.000 1.217 310 A CA -1.779 50.270 52.037 0.020 0.000 0.840 310 A CB 0.609 19.623 19.000 0.023 0.000 1.179 310 A HN 0.294 nan 8.150 nan 0.000 0.504 311 P HA 0.277 nan 4.420 nan 0.000 0.271 311 P C -0.811 176.494 177.300 0.008 0.000 1.233 311 P CA 0.468 63.572 63.100 0.007 0.000 0.764 311 P CB 0.903 32.606 31.700 0.005 0.000 0.825 312 V N 4.264 124.182 119.914 0.006 0.000 2.588 312 V HA 0.385 4.504 4.120 -0.001 0.000 0.304 312 V C -0.009 176.087 176.094 0.004 0.000 1.042 312 V CA -0.715 61.589 62.300 0.006 0.000 0.877 312 V CB 2.034 33.861 31.823 0.007 0.000 0.996 312 V HN 0.329 nan 8.190 nan 0.000 0.425 313 Q N 3.901 123.703 119.800 0.004 0.000 2.506 313 Q HA 0.520 4.859 4.340 -0.001 0.000 0.242 313 Q C -1.228 174.774 176.000 0.003 0.000 1.060 313 Q CA -0.252 55.553 55.803 0.003 0.000 0.826 313 Q CB 1.011 29.750 28.738 0.002 0.000 1.169 313 Q HN 1.050 nan 8.270 nan 0.000 0.521 314 D N 0.428 120.830 120.400 0.003 0.000 3.030 314 D HA 0.020 4.660 4.640 -0.001 0.000 0.187 314 D C -0.885 175.416 176.300 0.002 0.000 1.126 314 D CA 0.455 54.457 54.000 0.002 0.000 1.124 314 D CB -0.959 39.842 40.800 0.002 0.000 0.658 314 D HN 0.620 nan 8.370 nan 0.000 0.477 315 G N 1.101 109.902 108.800 0.002 0.000 2.428 315 G HA2 0.545 4.505 3.960 -0.001 0.000 0.305 315 G HA3 0.545 4.505 3.960 -0.001 0.000 0.305 315 G C -1.220 173.681 174.900 0.002 0.000 1.260 315 G CA -0.998 44.103 45.100 0.002 0.000 0.853 315 G HN 0.256 nan 8.290 nan 0.000 0.480 316 K N 1.013 121.414 120.400 0.002 0.000 3.045 316 K HA 0.407 4.726 4.320 -0.001 0.000 0.214 316 K C -0.598 176.003 176.600 0.001 0.000 1.213 316 K CA 0.072 56.359 56.287 0.001 0.000 1.111 316 K CB 0.609 33.109 32.500 0.001 0.000 1.454 316 K HN 0.460 nan 8.250 nan 0.000 0.498 317 E N 0.958 121.159 120.200 0.002 0.000 2.430 317 E HA 0.114 4.463 4.350 -0.001 0.000 0.279 317 E C -1.736 174.865 176.600 0.002 0.000 1.003 317 E CA -0.923 55.478 56.400 0.002 0.000 0.801 317 E CB 1.805 31.506 29.700 0.002 0.000 1.313 317 E HN 0.217 nan 8.360 nan 0.000 0.459 318 D N 0.059 120.460 120.400 0.002 0.000 2.363 318 D HA 0.292 4.931 4.640 -0.001 0.000 0.258 318 D C -1.308 174.993 176.300 0.003 0.000 1.259 318 D CA -0.668 53.333 54.000 0.002 0.000 0.921 318 D CB 0.586 41.388 40.800 0.003 0.000 1.201 318 D HN 0.370 nan 8.370 nan 0.000 0.524 319 T N -0.407 114.149 114.554 0.004 0.000 3.774 319 T HA 0.124 4.473 4.350 -0.001 0.000 0.189 319 T C -0.809 173.894 174.700 0.006 0.000 0.536 319 T CA -0.836 61.266 62.100 0.004 0.000 0.899 319 T CB -1.214 67.656 68.868 0.003 0.000 1.381 319 T HN 0.290 nan 8.240 nan 0.000 0.506 320 V N 2.314 122.233 119.914 0.008 0.000 2.384 320 V HA 0.567 4.686 4.120 -0.001 0.000 0.287 320 V C 0.743 176.844 176.094 0.011 0.000 1.020 320 V CA -1.021 61.284 62.300 0.009 0.000 0.850 320 V CB 1.588 33.417 31.823 0.010 0.000 0.987 320 V HN 0.794 nan 8.190 nan 0.000 0.436 321 I N 4.127 124.702 120.570 0.009 0.000 2.517 321 I HA 0.396 4.566 4.170 -0.001 0.000 0.285 321 I C 0.812 176.937 176.117 0.014 0.000 1.106 321 I CA 0.328 61.635 61.300 0.011 0.000 1.402 321 I CB 1.044 39.048 38.000 0.007 0.000 1.399 321 I HN 0.794 nan 8.210 nan 0.000 0.535 322 A N 7.720 130.553 122.820 0.022 0.000 2.249 322 A HA 0.665 4.984 4.320 -0.001 0.000 0.314 322 A C -0.296 177.306 177.584 0.031 0.000 1.290 322 A CA -0.482 51.570 52.037 0.025 0.000 0.893 322 A CB 0.715 19.735 19.000 0.033 0.000 1.165 322 A HN 0.568 nan 8.150 nan 0.000 0.530 323 V N -0.349 119.576 119.914 0.018 0.000 3.019 323 V HA 0.935 5.055 4.120 -0.001 0.000 0.317 323 V C 0.373 176.471 176.094 0.005 0.000 1.094 323 V CA -0.713 61.596 62.300 0.015 0.000 1.000 323 V CB 1.362 33.189 31.823 0.007 0.000 1.060 323 V HN 1.394 nan 8.190 nan 0.000 0.443 324 A N 2.656 125.474 122.820 -0.003 0.000 2.320 324 A HA 0.684 5.004 4.320 -0.001 0.000 0.287 324 A C -1.224 176.351 177.584 -0.015 0.000 1.181 324 A CA -1.444 50.583 52.037 -0.017 0.000 0.831 324 A CB 0.345 19.318 19.000 -0.045 0.000 1.102 324 A HN 0.838 nan 8.150 nan 0.000 0.513 325 P HA 0.034 nan 4.420 nan 0.000 0.245 325 P C -0.012 177.287 177.300 -0.002 0.000 1.212 325 P CA 0.929 64.026 63.100 -0.005 0.000 0.774 325 P CB 0.388 32.086 31.700 -0.003 0.000 0.999 326 E N -0.909 119.287 120.200 -0.006 0.000 2.447 326 E HA 0.247 4.596 4.350 -0.001 0.000 0.279 326 E C -1.275 175.307 176.600 -0.030 0.000 1.053 326 E CA -0.900 55.501 56.400 0.001 0.000 0.840 326 E CB 0.649 30.365 29.700 0.027 0.000 1.409 326 E HN -0.201 nan 8.360 nan 0.000 0.461 327 D N 1.132 121.521 120.400 -0.018 0.000 2.390 327 D HA 0.230 4.870 4.640 -0.001 0.000 0.249 327 D C -0.542 175.662 176.300 -0.160 0.000 1.144 327 D CA 0.389 54.314 54.000 -0.126 0.000 0.880 327 D CB 0.463 41.214 40.800 -0.081 0.000 1.182 327 D HN 0.215 nan 8.370 nan 0.000 0.451 328 I N 3.383 123.737 120.570 -0.359 0.000 2.328 328 I HA 0.177 4.347 4.170 -0.001 0.000 0.287 328 I C -0.487 175.266 176.117 -0.606 0.000 1.012 328 I CA -0.673 60.342 61.300 -0.475 0.000 1.195 328 I CB 0.328 37.973 38.000 -0.591 0.000 1.350 328 I HN 0.200 nan 8.210 nan 0.000 0.464 329 Y N 6.247 126.303 120.300 -0.408 0.000 2.488 329 Y HA 0.706 5.255 4.550 -0.001 0.000 0.325 329 Y C -0.035 175.656 175.900 -0.347 0.000 1.204 329 Y CA -0.706 57.214 58.100 -0.300 0.000 1.229 329 Y CB 1.405 39.775 38.460 -0.151 0.000 1.274 329 Y HN 0.300 nan 8.280 nan 0.000 0.493 330 L N 2.388 123.563 121.223 -0.080 0.000 2.409 330 L HA 0.514 4.854 4.340 -0.001 0.000 0.262 330 L C -1.025 175.848 176.870 0.006 0.000 0.992 330 L CA -0.868 53.903 54.840 -0.116 0.000 0.817 330 L CB 2.304 44.116 42.059 -0.411 0.000 1.350 330 L HN 0.439 nan 8.230 nan 0.000 0.411 331 I N 1.894 122.517 120.570 0.088 0.000 2.436 331 I HA 0.160 4.329 4.170 -0.001 0.000 0.289 331 I C 0.148 176.365 176.117 0.166 0.000 1.083 331 I CA 0.322 61.691 61.300 0.115 0.000 1.372 331 I CB 0.567 38.611 38.000 0.073 0.000 1.408 331 I HN 0.641 nan 8.210 nan 0.000 0.516 332 E N 7.028 127.329 120.200 0.168 0.000 2.238 332 E HA 0.325 4.675 4.350 -0.001 0.000 0.267 332 E C -0.479 176.267 176.600 0.242 0.000 0.887 332 E CA -1.042 55.465 56.400 0.179 0.000 0.769 332 E CB 1.618 31.366 29.700 0.081 0.000 1.187 332 E HN 0.495 nan 8.360 nan 0.000 0.416 333 R N 3.826 124.465 120.500 0.232 0.000 2.316 333 R HA 0.165 4.504 4.340 -0.001 0.000 0.314 333 R C -0.723 175.551 176.300 -0.043 0.000 1.069 333 R CA -0.440 55.691 56.100 0.052 0.000 0.959 333 R CB 0.590 30.913 30.300 0.040 0.000 0.987 333 R HN 0.308 nan 8.270 nan 0.000 0.446 334 V N 4.680 124.515 119.914 -0.131 0.000 2.788 334 V HA 0.083 4.202 4.120 -0.001 0.000 0.307 334 V C 1.338 177.383 176.094 -0.081 0.000 1.069 334 V CA 1.702 63.946 62.300 -0.093 0.000 1.173 334 V CB 1.011 32.758 31.823 -0.127 0.000 0.925 334 V HN 1.140 nan 8.190 nan 0.000 0.492 335 G N 3.266 112.040 108.800 -0.044 0.000 2.246 335 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.273 335 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.273 335 G C -0.034 174.857 174.900 -0.015 0.000 1.055 335 G CA 0.433 45.516 45.100 -0.029 0.000 0.851 335 G HN 0.736 nan 8.290 nan 0.000 0.500 341 S N 1.431 117.180 115.700 0.082 0.000 2.455 341 S HA 0.308 4.778 4.470 -0.001 0.000 0.278 341 S C -0.374 174.277 174.600 0.086 0.000 1.216 341 S CA -0.399 57.830 58.200 0.049 0.000 1.055 341 S CB 0.783 63.979 63.200 -0.007 0.000 0.939 341 S HN 0.407 nan 8.310 nan 0.000 0.494 342 V N 5.574 125.522 119.914 0.058 0.000 2.439 342 V HA 0.416 4.536 4.120 -0.001 0.000 0.282 342 V C -0.262 175.860 176.094 0.047 0.000 1.039 342 V CA -0.465 61.859 62.300 0.040 0.000 0.913 342 V CB 1.335 33.044 31.823 -0.190 0.000 0.983 342 V HN 0.874 nan 8.190 nan 0.000 0.460 343 Q N 4.849 124.705 119.800 0.094 0.000 2.221 343 Q HA 0.476 4.816 4.340 -0.001 0.000 0.242 343 Q C -0.710 175.449 176.000 0.266 0.000 0.940 343 Q CA -0.392 55.448 55.803 0.061 0.000 0.896 343 Q CB 1.743 30.287 28.738 -0.322 0.000 1.226 343 Q HN 0.789 nan 8.270 nan 0.000 0.463 344 F N -0.329 119.712 119.950 0.151 0.000 2.496 344 F HA 0.073 4.599 4.527 -0.001 0.000 0.344 344 F C 1.246 177.131 175.800 0.141 0.000 1.155 344 F CA -0.694 57.405 58.000 0.165 0.000 1.302 344 F CB 0.245 39.312 39.000 0.112 0.000 1.159 344 F HN 0.283 nan 8.300 nan 0.000 0.595 345 T N 3.620 118.380 114.554 0.344 0.000 2.750 345 T HA 0.231 4.580 4.350 -0.001 0.000 0.286 345 T C -2.379 172.405 174.700 0.140 0.000 0.911 345 T CA -1.436 60.798 62.100 0.223 0.000 1.130 345 T CB -0.369 68.625 68.868 0.210 0.000 0.873 345 T HN 0.284 nan 8.240 nan 0.000 0.536 346 P HA 0.435 nan 4.420 nan 0.000 0.296 346 P C -1.235 176.119 177.300 0.090 0.000 1.306 346 P CA -0.764 62.378 63.100 0.070 0.000 0.818 346 P CB 0.953 32.680 31.700 0.046 0.000 0.969 347 D N 0.877 121.315 120.400 0.063 0.000 2.181 347 D HA 0.385 5.025 4.640 -0.001 0.000 0.248 347 D C 0.125 176.457 176.300 0.052 0.000 1.020 347 D CA -0.529 53.514 54.000 0.072 0.000 0.891 347 D CB 0.798 41.629 40.800 0.053 0.000 1.187 347 D HN 0.292 nan 8.370 nan 0.000 0.443 356 E N 1.296 121.500 120.200 0.006 0.000 2.266 356 E HA 0.721 5.071 4.350 -0.001 0.000 0.277 356 E C -0.186 176.417 176.600 0.005 0.000 1.018 356 E CA 0.141 56.544 56.400 0.005 0.000 0.840 356 E CB 1.818 31.521 29.700 0.005 0.000 1.082 356 E HN 0.939 nan 8.360 nan 0.000 0.395 357 A N 3.009 125.832 122.820 0.004 0.000 2.492 357 A HA 0.473 4.793 4.320 -0.001 0.000 0.254 357 A C 1.107 178.693 177.584 0.002 0.000 1.091 357 A CA 0.634 52.672 52.037 0.003 0.000 0.768 357 A CB -0.618 18.384 19.000 0.003 0.000 1.028 357 A HN 1.098 nan 8.150 nan 0.000 0.498 358 G N 1.989 110.790 108.800 0.001 0.000 2.184 358 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.206 358 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.206 358 G C 0.354 175.253 174.900 -0.001 0.000 0.995 358 G CA 0.145 45.245 45.100 -0.000 0.000 0.651 358 G HN 1.073 nan 8.290 nan 0.000 0.511 359 T N 2.126 116.681 114.554 0.001 0.000 2.779 359 T HA 0.429 4.779 4.350 -0.001 0.000 0.296 359 T C 0.944 175.643 174.700 -0.001 0.000 0.938 359 T CA -0.082 62.019 62.100 0.003 0.000 1.119 359 T CB 1.758 70.630 68.868 0.007 0.000 0.891 359 T HN 0.497 nan 8.240 nan 0.000 0.526 360 V N 5.088 124.998 119.914 -0.007 0.000 2.506 360 V HA -0.009 4.111 4.120 -0.001 0.000 0.296 360 V C 0.996 177.092 176.094 0.004 0.000 1.004 360 V CA 0.468 62.754 62.300 -0.023 0.000 1.150 360 V CB 0.693 32.495 31.823 -0.034 0.000 0.911 360 V HN 0.737 nan 8.190 nan 0.000 0.476 361 V N 4.806 124.722 119.914 0.003 0.000 2.991 361 V HA 0.740 4.859 4.120 -0.001 0.000 0.355 361 V C 0.520 176.643 176.094 0.047 0.000 1.384 361 V CA 0.883 63.200 62.300 0.028 0.000 1.171 361 V CB 0.130 31.966 31.823 0.022 0.000 1.190 361 V HN 1.095 nan 8.190 nan 0.000 0.540 362 G N -0.336 108.493 108.800 0.049 0.000 2.316 362 G HA2 0.472 4.431 3.960 -0.001 0.000 0.296 362 G HA3 0.472 4.431 3.960 -0.001 0.000 0.296 362 G C -2.036 172.885 174.900 0.035 0.000 1.399 362 G CA -0.684 44.477 45.100 0.102 0.000 0.833 362 G HN 0.325 nan 8.290 nan 0.000 0.565 363 H N -1.263 117.842 119.070 0.058 0.000 2.851 363 H HA 0.699 5.255 4.556 -0.001 0.000 0.372 363 H C -0.591 174.795 175.328 0.097 0.000 1.158 363 H CA -0.543 55.545 56.048 0.066 0.000 1.159 363 H CB 2.219 32.001 29.762 0.034 0.000 1.757 363 H HN 0.436 nan 8.280 nan 0.000 0.546 364 L N 2.029 123.389 121.223 0.228 0.000 2.307 364 L HA 0.507 4.847 4.340 -0.001 0.000 0.284 364 L C -0.510 176.508 176.870 0.248 0.000 1.023 364 L CA -0.392 54.571 54.840 0.206 0.000 0.810 364 L CB 1.543 43.684 42.059 0.137 0.000 1.231 364 L HN 0.655 nan 8.230 nan 0.000 0.423 365 T N 2.123 116.801 114.554 0.208 0.000 2.824 365 T HA 0.257 4.607 4.350 -0.001 0.000 0.282 365 T C -0.957 173.888 174.700 0.241 0.000 0.993 365 T CA -0.328 61.879 62.100 0.178 0.000 0.967 365 T CB 1.070 70.003 68.868 0.108 0.000 0.960 365 T HN 0.206 nan 8.240 nan 0.000 0.441 366 Y N 3.134 123.495 120.300 0.101 0.000 2.404 366 Y HA 0.268 4.818 4.550 -0.001 0.000 0.344 366 Y C 0.314 176.236 175.900 0.037 0.000 0.995 366 Y CA -1.669 56.490 58.100 0.099 0.000 1.201 366 Y CB 0.259 38.834 38.460 0.192 0.000 1.151 366 Y HN 0.632 nan 8.280 nan 0.000 0.517 367 E N 4.755 125.026 120.200 0.118 0.000 2.028 367 E HA 0.026 4.376 4.350 -0.001 0.000 0.275 367 E C -0.845 175.553 176.600 -0.337 0.000 1.171 367 E CA -0.357 55.980 56.400 -0.104 0.000 1.186 367 E CB -0.071 29.634 29.700 0.008 0.000 1.256 367 E HN 0.545 nan 8.360 nan 0.000 0.474 368 D N 1.978 121.864 120.400 -0.856 0.000 2.472 368 D HA -0.066 4.573 4.640 -0.001 0.000 0.248 368 D C 0.281 176.435 176.300 -0.242 0.000 1.174 368 D CA 0.672 54.139 54.000 -0.888 0.000 0.883 368 D CB 0.666 41.046 40.800 -0.699 0.000 1.149 368 D HN 0.149 nan 8.370 nan 0.000 0.488 369 K N 2.171 122.526 120.400 -0.077 0.000 2.387 369 K HA 0.083 4.403 4.320 -0.001 0.000 0.203 369 K C -0.250 176.381 176.600 0.051 0.000 1.030 369 K CA -0.249 56.042 56.287 0.006 0.000 1.099 369 K CB 0.758 33.277 32.500 0.032 0.000 0.863 369 K HN 0.254 nan 8.250 nan 0.000 0.529 370 D N 1.876 122.323 120.400 0.078 0.000 2.483 370 D HA 0.176 4.816 4.640 -0.001 0.000 0.281 370 D C -0.760 175.602 176.300 0.104 0.000 1.174 370 D CA -0.261 53.806 54.000 0.112 0.000 0.938 370 D CB 0.121 41.022 40.800 0.168 0.000 1.002 370 D HN 0.030 nan 8.370 nan 0.000 0.501 371 L N 2.295 123.567 121.223 0.082 0.000 2.357 371 L HA 0.538 4.878 4.340 -0.001 0.000 0.273 371 L C 0.381 177.288 176.870 0.062 0.000 1.080 371 L CA -0.855 54.026 54.840 0.068 0.000 0.803 371 L CB 1.642 43.748 42.059 0.079 0.000 1.174 371 L HN 0.121 nan 8.230 nan 0.000 0.443 372 I N 1.349 121.939 120.570 0.033 0.000 2.436 372 I HA 0.487 4.657 4.170 -0.001 0.000 0.289 372 I C 0.868 176.994 176.117 0.015 0.000 1.010 372 I CA -0.226 61.102 61.300 0.046 0.000 1.098 372 I CB 1.597 39.646 38.000 0.081 0.000 1.266 372 I HN 0.874 nan 8.210 nan 0.000 0.434 373 G N 5.243 114.047 108.800 0.007 0.000 2.596 373 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.304 373 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.304 373 G C 0.485 175.388 174.900 0.005 0.000 1.189 373 G CA 0.354 45.448 45.100 -0.009 0.000 0.986 373 G HN 0.657 nan 8.290 nan 0.000 0.548 374 Q N 1.900 121.711 119.800 0.018 0.000 2.365 374 Q HA 0.347 4.687 4.340 -0.001 0.000 0.203 374 Q C 2.064 178.125 176.000 0.101 0.000 0.929 374 Q CA 1.149 56.974 55.803 0.036 0.000 0.948 374 Q CB 0.495 29.232 28.738 -0.003 0.000 1.043 374 Q HN 1.952 nan 8.270 nan 0.000 0.505 375 G N 1.000 109.843 108.800 0.072 0.000 4.655 375 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.220 375 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.220 375 G C -0.275 174.576 174.900 -0.082 0.000 1.403 375 G CA 0.266 45.407 45.100 0.069 0.000 0.931 375 G HN 0.329 nan 8.290 nan 0.000 0.654 376 Y N 0.217 120.539 120.300 0.037 0.000 2.512 376 Y HA 0.606 5.156 4.550 -0.001 0.000 0.348 376 Y C 1.165 177.107 175.900 0.070 0.000 0.990 376 Y CA -0.613 57.498 58.100 0.018 0.000 1.033 376 Y CB 1.328 39.776 38.460 -0.020 0.000 1.259 376 Y HN 0.496 nan 8.280 nan 0.000 0.461 377 I N -1.001 119.618 120.570 0.082 0.000 3.752 377 I HA 0.278 4.447 4.170 -0.001 0.000 0.313 377 I C 0.127 176.218 176.117 -0.043 0.000 1.304 377 I CA 0.476 61.695 61.300 -0.134 0.000 1.171 377 I CB -0.215 37.489 38.000 -0.493 0.000 1.038 377 I HN 0.454 nan 8.210 nan 0.000 0.427 378 T N -0.026 114.578 114.554 0.084 0.000 2.868 378 T HA 0.321 4.670 4.350 -0.001 0.000 0.306 378 T C 0.644 175.369 174.700 0.041 0.000 1.224 378 T CA 0.056 62.178 62.100 0.037 0.000 1.012 378 T CB 1.787 70.651 68.868 -0.006 0.000 1.221 378 T HN 0.267 nan 8.240 nan 0.000 0.499 379 T N 0.204 114.757 114.554 -0.002 0.000 3.244 379 T HA 0.414 4.764 4.350 -0.001 0.000 0.254 379 T C 0.080 174.723 174.700 -0.095 0.000 1.024 379 T CA -0.257 61.823 62.100 -0.034 0.000 0.920 379 T CB -0.293 68.564 68.868 -0.017 0.000 1.042 379 T HN 0.566 nan 8.240 nan 0.000 0.572 380 E N 0.947 121.070 120.200 -0.128 0.000 2.212 380 E HA 0.643 4.993 4.350 -0.001 0.000 0.268 380 E C -0.862 175.561 176.600 -0.296 0.000 0.902 380 E CA -1.135 55.163 56.400 -0.170 0.000 0.779 380 E CB 1.648 31.274 29.700 -0.122 0.000 1.172 380 E HN 0.024 nan 8.360 nan 0.000 0.409 381 R N 1.393 121.708 120.500 -0.308 0.000 2.732 381 R HA 0.403 4.743 4.340 -0.001 0.000 0.278 381 R C -2.593 173.564 176.300 -0.238 0.000 0.976 381 R CA -2.480 53.377 56.100 -0.404 0.000 0.963 381 R CB 0.319 30.374 30.300 -0.408 0.000 1.150 381 R HN 0.274 nan 8.270 nan 0.000 0.478 382 P HA -0.009 nan 4.420 nan 0.000 0.257 382 P C -1.033 176.056 177.300 -0.351 0.000 1.162 382 P CA 0.730 63.684 63.100 -0.242 0.000 0.762 382 P CB 0.435 32.191 31.700 0.092 0.000 0.753 383 S N 3.297 118.669 115.700 -0.545 0.000 2.746 383 S HA 0.434 4.904 4.470 -0.001 0.000 0.273 383 S C -0.626 173.766 174.600 -0.347 0.000 1.172 383 S CA -0.470 57.561 58.200 -0.282 0.000 1.116 383 S CB -0.038 63.119 63.200 -0.072 0.000 1.057 383 S HN 0.141 nan 8.310 nan 0.000 0.483 384 F N 2.601 122.599 119.950 0.081 0.000 2.385 384 F HA 0.403 4.929 4.527 -0.001 0.000 0.336 384 F C 1.163 176.908 175.800 -0.091 0.000 1.100 384 F CA -1.068 56.936 58.000 0.006 0.000 1.116 384 F CB 0.672 39.654 39.000 -0.030 0.000 1.166 384 F HN 0.491 nan 8.300 nan 0.000 0.511 388 A N 0.433 123.254 122.820 0.001 0.000 2.440 388 A HA 0.530 4.850 4.320 -0.001 0.000 0.251 388 A C 0.743 178.329 177.584 0.004 0.000 1.089 388 A CA 0.795 52.835 52.037 0.005 0.000 0.779 388 A CB 0.270 19.274 19.000 0.006 0.000 1.022 388 A HN 1.240 nan 8.150 nan 0.000 0.492 389 D N 1.370 121.773 120.400 0.005 0.000 2.075 389 D HA -0.068 4.572 4.640 -0.001 0.000 0.196 389 D C 0.960 177.262 176.300 0.003 0.000 0.985 389 D CA 1.993 55.995 54.000 0.004 0.000 0.834 389 D CB 0.083 40.886 40.800 0.004 0.000 0.987 389 D HN 0.734 nan 8.370 nan 0.000 0.452 390 K N -0.907 119.495 120.400 0.003 0.000 2.380 390 K HA 0.383 4.703 4.320 -0.001 0.000 0.243 390 K C -0.490 176.112 176.600 0.003 0.000 1.071 390 K CA -1.025 55.263 56.287 0.003 0.000 0.942 390 K CB 0.898 33.400 32.500 0.002 0.000 1.324 390 K HN -0.214 nan 8.250 nan 0.000 0.517 391 K N 1.110 121.511 120.400 0.003 0.000 2.183 391 K HA 0.248 4.568 4.320 -0.001 0.000 0.274 391 K C -0.639 175.963 176.600 0.004 0.000 1.009 391 K CA -0.563 55.726 56.287 0.004 0.000 0.888 391 K CB 0.613 33.114 32.500 0.003 0.000 1.078 391 K HN 0.445 nan 8.250 nan 0.000 0.459 392 I N 0.000 120.572 120.570 0.004 0.000 2.984 392 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 392 I CA 0.000 61.302 61.300 0.004 0.000 1.566 392 I CB 0.000 38.003 38.000 0.005 0.000 1.214 392 I HN 0.000 nan 8.210 nan 0.000 0.494