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 3mh7_1_A DATA FIRST_RESID 11 DATA SEQUENCE QXPSLAPXLE KVXPSVVSIN VEGSTXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XQKFXALGSG VIIDADKGYV VTNNHVVDNA DATA SEQUENCE TVIKVQLSDG RKFDAKXVGK DPRSDIALIQ IQNPKNLTAI KXADSDALRV DATA SEQUENCE GDYTVAIGNP FGLGETVTSG IVSALGRSGL NAENYENFIQ TDAAINRGNA DATA SEQUENCE GGALVNLNGE LIGINTAILA PDGGNIGIGF AIPSNXVKNL TSQXVEYGQV DATA SEQUENCE KRGELGIXGT ELNSELAKAX KVDAQRGAFV SQVLPNSSAA KAGIKAGDVI DATA SEQUENCE TSLNGKPISS FAALRAQVGT XPVGSKLTLG LLRDGKQVNV NLELQQSSQN DATA SEQUENCE QVDSSSIFNG IEGAEXSNKG KDQGVVVNNV KTGTPAAQIG LKKGDVIIGA DATA SEQUENCE NQQAVKNIAE LRKVLDSKPS VLALNIQRGD STIYLLXQ 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 11 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 11 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 14 S N 0.270 115.947 115.700 -0.038 0.000 2.537 14 S HA 0.417 4.887 4.470 0.001 0.000 0.271 14 S C 0.119 174.698 174.600 -0.036 0.000 1.148 14 S CA -0.812 57.367 58.200 -0.035 0.000 0.868 14 S CB 0.915 64.101 63.200 -0.023 0.000 1.115 14 S HN 0.400 nan 8.310 nan 0.000 0.461 15 L N 3.183 124.384 121.223 -0.036 0.000 2.610 15 L HA 0.218 4.558 4.340 0.001 0.000 0.232 15 L C 2.358 179.218 176.870 -0.016 0.000 1.149 15 L CA 0.746 55.569 54.840 -0.029 0.000 0.872 15 L CB -0.627 41.415 42.059 -0.028 0.000 0.992 15 L HN 0.789 nan 8.230 nan 0.000 0.447 16 A N 0.257 123.069 122.820 -0.014 0.000 1.855 16 A HA 0.055 4.375 4.320 0.001 0.000 0.215 16 A C -1.040 176.540 177.584 -0.006 0.000 1.191 16 A CA 0.594 52.626 52.037 -0.008 0.000 0.613 16 A CB -1.414 17.581 19.000 -0.008 0.000 0.829 16 A HN 0.208 nan 8.150 nan 0.000 0.442 20 E N 1.642 121.844 120.200 0.003 0.000 2.072 20 E HA -0.198 4.152 4.350 0.001 0.000 0.191 20 E C 1.544 178.146 176.600 0.005 0.000 0.985 20 E CA 1.479 57.881 56.400 0.004 0.000 0.801 20 E CB 0.269 29.971 29.700 0.003 0.000 0.750 20 E HN 0.349 nan 8.360 nan 0.000 0.452 21 K N -0.272 120.131 120.400 0.004 0.000 2.217 21 K HA 0.015 4.336 4.320 0.001 0.000 0.202 21 K C 0.745 177.348 176.600 0.004 0.000 1.051 21 K CA 0.319 56.608 56.287 0.004 0.000 0.952 21 K CB 0.424 32.926 32.500 0.003 0.000 0.736 21 K HN -0.049 nan 8.250 nan 0.000 0.453 25 S N -0.194 115.505 115.700 -0.003 0.000 2.419 25 S HA 0.002 4.472 4.470 0.001 0.000 0.235 25 S C 0.926 175.523 174.600 -0.006 0.000 1.019 25 S CA 0.914 59.111 58.200 -0.007 0.000 0.982 25 S CB -0.073 63.126 63.200 -0.001 0.000 0.789 25 S HN 0.077 nan 8.310 nan 0.000 0.490 26 V N 1.976 121.891 119.914 0.001 0.000 2.532 26 V HA 0.623 4.744 4.120 0.001 0.000 0.295 26 V C 0.011 176.108 176.094 0.005 0.000 1.041 26 V CA -0.631 61.672 62.300 0.003 0.000 0.926 26 V CB 1.509 33.337 31.823 0.008 0.000 0.992 26 V HN 0.195 nan 8.190 nan 0.000 0.457 27 V N 1.357 121.274 119.914 0.005 0.000 3.102 27 V HA 0.831 4.951 4.120 0.001 0.000 0.312 27 V C -0.286 175.818 176.094 0.017 0.000 1.135 27 V CA -0.524 61.783 62.300 0.012 0.000 1.022 27 V CB 2.302 34.126 31.823 0.002 0.000 1.056 27 V HN 0.763 nan 8.190 nan 0.000 0.436 28 S N 2.343 118.060 115.700 0.029 0.000 2.654 28 S HA 0.827 5.297 4.470 0.001 0.000 0.283 28 S C -0.414 174.207 174.600 0.035 0.000 1.180 28 S CA -0.564 57.654 58.200 0.030 0.000 1.021 28 S CB 1.248 64.471 63.200 0.037 0.000 1.018 28 S HN 0.732 nan 8.310 nan 0.000 0.532 29 I N 2.157 122.746 120.570 0.032 0.000 2.512 29 I HA 0.346 4.516 4.170 0.001 0.000 0.287 29 I C -0.944 175.198 176.117 0.043 0.000 1.069 29 I CA -0.574 60.747 61.300 0.036 0.000 1.056 29 I CB 1.779 39.794 38.000 0.024 0.000 1.229 29 I HN 0.503 nan 8.210 nan 0.000 0.429 30 N N 5.337 124.066 118.700 0.049 0.000 2.314 30 N HA 0.643 5.383 4.740 0.001 0.000 0.304 30 N C -1.248 174.293 175.510 0.052 0.000 1.073 30 N CA -0.453 52.629 53.050 0.052 0.000 0.822 30 N CB 3.284 41.799 38.487 0.046 0.000 1.280 30 N HN 0.154 nan 8.380 nan 0.000 0.489 31 V N 1.387 121.340 119.914 0.065 0.000 2.760 31 V HA 0.301 4.422 4.120 0.001 0.000 0.309 31 V C -0.592 175.511 176.094 0.014 0.000 1.077 31 V CA -0.649 61.689 62.300 0.064 0.000 0.910 31 V CB 2.526 34.427 31.823 0.131 0.000 1.008 31 V HN 0.593 nan 8.190 nan 0.000 0.424 32 E N 1.933 122.082 120.200 -0.085 0.000 2.187 32 E HA 0.753 5.104 4.350 0.001 0.000 0.268 32 E C -0.120 176.210 176.600 -0.451 0.000 0.896 32 E CA -0.250 56.004 56.400 -0.243 0.000 0.766 32 E CB 2.269 31.879 29.700 -0.150 0.000 1.142 32 E HN 0.906 nan 8.360 nan 0.000 0.408 33 G N 0.896 109.075 108.800 -1.034 0.000 2.749 33 G HA2 0.629 4.590 3.960 0.001 0.000 0.300 33 G HA3 0.629 4.590 3.960 0.001 0.000 0.300 33 G C -1.283 173.058 174.900 -0.932 0.000 1.352 33 G CA -0.452 44.015 45.100 -1.056 0.000 0.789 33 G HN 0.526 nan 8.290 nan 0.000 0.509 34 S N -1.717 113.831 115.700 -0.253 0.000 2.565 34 S HA 0.879 5.350 4.470 0.001 0.000 0.269 34 S C -0.748 173.992 174.600 0.233 0.000 1.153 34 S CA -0.304 57.938 58.200 0.071 0.000 0.835 34 S CB 1.839 65.037 63.200 -0.003 0.000 1.122 34 S HN 1.138 nan 8.310 nan 0.000 0.462 83 K N 3.218 123.663 120.400 0.075 0.000 2.159 83 K HA 0.692 5.012 4.320 0.001 0.000 0.266 83 K C -1.004 175.659 176.600 0.104 0.000 0.975 83 K CA -0.329 55.970 56.287 0.021 0.000 0.865 83 K CB 0.783 33.268 32.500 -0.025 0.000 1.087 83 K HN 0.390 nan 8.250 nan 0.000 0.446 87 L N -2.319 118.954 121.223 0.083 0.000 2.506 87 L HA 1.065 5.406 4.340 0.001 0.000 0.257 87 L C 0.018 176.905 176.870 0.027 0.000 0.964 87 L CA 0.367 55.240 54.840 0.055 0.000 0.836 87 L CB 1.387 43.477 42.059 0.052 0.000 1.384 87 L HN 1.981 nan 8.230 nan 0.000 0.410 88 G N 0.083 108.892 108.800 0.015 0.000 2.664 88 G HA2 0.769 4.729 3.960 0.001 0.000 0.303 88 G HA3 0.769 4.729 3.960 0.001 0.000 0.303 88 G C -1.526 173.371 174.900 -0.004 0.000 1.243 88 G CA -0.161 44.935 45.100 -0.007 0.000 0.826 88 G HN 0.824 nan 8.290 nan 0.000 0.498 89 S N -1.870 113.822 115.700 -0.013 0.000 2.751 89 S HA 0.942 5.413 4.470 0.001 0.000 0.310 89 S C -0.109 174.485 174.600 -0.009 0.000 1.128 89 S CA -0.154 58.043 58.200 -0.005 0.000 0.931 89 S CB 1.807 65.004 63.200 -0.004 0.000 1.177 89 S HN 1.654 nan 8.310 nan 0.000 0.530 90 G N -0.482 108.316 108.800 -0.003 0.000 2.677 90 G HA2 0.589 4.550 3.960 0.001 0.000 0.291 90 G HA3 0.589 4.550 3.960 0.001 0.000 0.291 90 G C -1.989 172.911 174.900 -0.001 0.000 1.435 90 G CA -0.561 44.537 45.100 -0.004 0.000 0.826 90 G HN 0.640 nan 8.290 nan 0.000 0.491 91 V N 1.077 120.991 119.914 0.001 0.000 2.540 91 V HA 0.407 4.528 4.120 0.001 0.000 0.302 91 V C 0.119 176.215 176.094 0.004 0.000 1.035 91 V CA -0.645 61.657 62.300 0.003 0.000 0.873 91 V CB 1.630 33.457 31.823 0.007 0.000 0.992 91 V HN 0.664 nan 8.190 nan 0.000 0.428 92 I N 5.449 126.016 120.570 -0.004 0.000 2.505 92 I HA 0.092 4.262 4.170 0.001 0.000 0.287 92 I C 0.709 176.833 176.117 0.011 0.000 1.104 92 I CA 0.092 61.389 61.300 -0.006 0.000 1.387 92 I CB 0.711 38.690 38.000 -0.034 0.000 1.404 92 I HN 0.528 nan 8.210 nan 0.000 0.528 93 I N 3.786 124.379 120.570 0.038 0.000 3.265 93 I HA 0.115 4.286 4.170 0.001 0.000 0.282 93 I C 0.573 176.729 176.117 0.065 0.000 1.207 93 I CA 1.102 62.432 61.300 0.050 0.000 1.449 93 I CB -0.464 37.574 38.000 0.064 0.000 1.121 93 I HN 0.539 nan 8.210 nan 0.000 0.442 94 D N 0.097 120.544 120.400 0.077 0.000 2.616 94 D HA 0.401 5.042 4.640 0.001 0.000 0.238 94 D C 0.526 176.806 176.300 -0.033 0.000 1.354 94 D CA -0.070 53.960 54.000 0.050 0.000 0.970 94 D CB 2.010 42.895 40.800 0.141 0.000 1.369 94 D HN -0.007 nan 8.370 nan 0.000 0.585 95 A N 3.527 126.321 122.820 -0.042 0.000 1.968 95 A HA -0.109 4.211 4.320 0.001 0.000 0.217 95 A C 1.663 179.188 177.584 -0.098 0.000 1.169 95 A CA 1.157 53.152 52.037 -0.070 0.000 0.638 95 A CB -0.116 18.855 19.000 -0.047 0.000 0.812 95 A HN 0.684 nan 8.150 nan 0.000 0.446 96 D N -0.279 120.068 120.400 -0.089 0.000 2.097 96 D HA -0.126 4.514 4.640 0.001 0.000 0.197 96 D C 1.102 177.303 176.300 -0.166 0.000 0.984 96 D CA 1.055 54.995 54.000 -0.100 0.000 0.826 96 D CB 0.064 40.821 40.800 -0.070 0.000 0.973 96 D HN 0.170 nan 8.370 nan 0.000 0.460 97 K N -0.137 120.107 120.400 -0.260 0.000 2.426 97 K HA 0.112 4.432 4.320 0.001 0.000 0.193 97 K C 1.302 177.573 176.600 -0.549 0.000 1.028 97 K CA 0.629 56.633 56.287 -0.472 0.000 1.047 97 K CB 0.157 32.173 32.500 -0.807 0.000 0.821 97 K HN 0.270 nan 8.250 nan 0.000 0.513 98 G N 1.823 110.406 108.800 -0.363 0.000 2.221 98 G HA2 -0.302 3.659 3.960 0.001 0.000 0.265 98 G HA3 -0.302 3.659 3.960 0.001 0.000 0.265 98 G C -0.367 174.405 174.900 -0.214 0.000 1.041 98 G CA -0.010 44.924 45.100 -0.277 0.000 0.807 98 G HN 0.379 nan 8.290 nan 0.000 0.502 99 Y N -1.208 119.056 120.300 -0.060 0.000 2.359 99 Y HA 0.427 4.978 4.550 0.001 0.000 0.330 99 Y C 0.782 176.652 175.900 -0.050 0.000 1.143 99 Y CA -0.848 57.224 58.100 -0.047 0.000 1.318 99 Y CB 1.416 39.854 38.460 -0.035 0.000 1.234 99 Y HN 0.072 nan 8.280 nan 0.000 0.522 100 V N 5.116 125.119 119.914 0.148 0.000 2.569 100 V HA 0.218 4.338 4.120 0.001 0.000 0.301 100 V C -0.635 175.483 176.094 0.039 0.000 1.044 100 V CA -0.872 61.462 62.300 0.055 0.000 0.874 100 V CB 1.838 33.670 31.823 0.016 0.000 1.002 100 V HN 0.553 nan 8.190 nan 0.000 0.424 101 V N 4.795 124.721 119.914 0.020 0.000 2.863 101 V HA 0.906 5.027 4.120 0.001 0.000 0.307 101 V C 0.143 176.234 176.094 -0.006 0.000 1.061 101 V CA 0.715 63.016 62.300 0.001 0.000 1.024 101 V CB 2.036 33.856 31.823 -0.004 0.000 1.049 101 V HN 1.132 nan 8.190 nan 0.000 0.471 102 T N 3.412 117.956 114.554 -0.017 0.000 2.700 102 T HA 0.307 4.657 4.350 0.001 0.000 0.307 102 T C -1.006 173.658 174.700 -0.059 0.000 1.580 102 T CA -0.655 61.423 62.100 -0.036 0.000 0.992 102 T CB 0.968 69.813 68.868 -0.038 0.000 1.577 102 T HN 0.797 nan 8.240 nan 0.000 0.496 103 N N 1.982 120.607 118.700 -0.124 0.000 2.520 103 N HA 0.223 4.964 4.740 0.001 0.000 0.273 103 N C 1.184 176.577 175.510 -0.194 0.000 1.155 103 N CA -0.282 52.654 53.050 -0.190 0.000 0.967 103 N CB 0.782 38.995 38.487 -0.457 0.000 1.092 103 N HN 0.657 nan 8.380 nan 0.000 0.457 104 N N 1.656 120.308 118.700 -0.081 0.000 2.149 104 N HA -0.264 4.477 4.740 0.001 0.000 0.188 104 N C 1.533 177.032 175.510 -0.020 0.000 1.019 104 N CA 1.349 54.383 53.050 -0.027 0.000 0.857 104 N CB -0.042 38.460 38.487 0.024 0.000 0.997 104 N HN 0.685 nan 8.380 nan 0.000 0.426 105 H N -1.528 117.556 119.070 0.024 0.000 2.561 105 H HA 0.028 4.584 4.556 0.001 0.000 0.278 105 H C 1.178 176.508 175.328 0.004 0.000 1.014 105 H CA 0.909 56.962 56.048 0.008 0.000 1.211 105 H CB -0.000 29.763 29.762 0.002 0.000 1.365 105 H HN 0.185 nan 8.280 nan 0.000 0.594 106 V N 0.535 120.319 119.914 -0.217 0.000 2.949 106 V HA -0.063 4.057 4.120 0.001 0.000 0.245 106 V C 2.185 178.291 176.094 0.021 0.000 1.086 106 V CA 0.872 63.113 62.300 -0.099 0.000 1.097 106 V CB 0.701 32.422 31.823 -0.169 0.000 0.762 106 V HN 0.356 nan 8.190 nan 0.000 0.470 107 V N -0.116 119.806 119.914 0.015 0.000 3.528 107 V HA 0.238 4.359 4.120 0.001 0.000 0.294 107 V C 0.468 176.618 176.094 0.094 0.000 1.404 107 V CA -0.005 62.332 62.300 0.063 0.000 1.065 107 V CB 0.417 32.258 31.823 0.030 0.000 0.904 107 V HN 0.610 nan 8.190 nan 0.000 0.435 108 D N 1.586 122.036 120.400 0.083 0.000 2.493 108 D HA 0.013 4.653 4.640 0.001 0.000 0.240 108 D C 0.580 176.980 176.300 0.165 0.000 1.142 108 D CA 0.802 54.859 54.000 0.095 0.000 0.872 108 D CB 0.153 40.995 40.800 0.070 0.000 1.173 108 D HN 0.354 nan 8.370 nan 0.000 0.467 109 N N 1.407 120.203 118.700 0.160 0.000 2.756 109 N HA -0.175 4.565 4.740 0.001 0.000 0.248 109 N C -1.335 174.352 175.510 0.295 0.000 1.062 109 N CA 0.962 54.144 53.050 0.220 0.000 0.696 109 N CB -1.436 37.203 38.487 0.253 0.000 0.946 109 N HN 0.474 nan 8.380 nan 0.000 0.548 110 A N -0.871 122.057 122.820 0.180 0.000 2.304 110 A HA 0.642 4.963 4.320 0.001 0.000 0.323 110 A C 1.288 178.887 177.584 0.025 0.000 1.195 110 A CA -0.195 51.901 52.037 0.098 0.000 0.826 110 A CB 0.854 19.918 19.000 0.107 0.000 1.184 110 A HN 0.159 nan 8.150 nan 0.000 0.496 111 T N 0.878 115.402 114.554 -0.049 0.000 2.937 111 T HA 0.121 4.471 4.350 0.001 0.000 0.260 111 T C 0.422 175.109 174.700 -0.022 0.000 1.051 111 T CA 1.108 63.186 62.100 -0.036 0.000 1.141 111 T CB 0.030 68.853 68.868 -0.075 0.000 0.879 111 T HN 0.371 nan 8.240 nan 0.000 0.459 112 V N 1.206 121.097 119.914 -0.038 0.000 2.709 112 V HA 0.551 4.671 4.120 0.001 0.000 0.308 112 V C -1.370 174.726 176.094 0.004 0.000 1.062 112 V CA -0.963 61.328 62.300 -0.014 0.000 0.901 112 V CB 2.208 34.016 31.823 -0.024 0.000 1.003 112 V HN 0.253 nan 8.190 nan 0.000 0.425 113 I N 5.304 125.888 120.570 0.023 0.000 2.468 113 I HA 0.495 4.666 4.170 0.001 0.000 0.285 113 I C -0.417 175.728 176.117 0.046 0.000 1.039 113 I CA -0.455 60.867 61.300 0.037 0.000 1.074 113 I CB 1.756 39.782 38.000 0.043 0.000 1.228 113 I HN 0.397 nan 8.210 nan 0.000 0.436 114 K N 5.143 125.572 120.400 0.049 0.000 2.324 114 K HA 0.738 5.058 4.320 0.001 0.000 0.253 114 K C -1.271 175.374 176.600 0.074 0.000 0.932 114 K CA -0.795 55.531 56.287 0.065 0.000 0.799 114 K CB 3.110 35.642 32.500 0.053 0.000 1.154 114 K HN 0.216 nan 8.250 nan 0.000 0.425 115 V N 2.857 122.835 119.914 0.106 0.000 2.459 115 V HA 0.284 4.404 4.120 0.001 0.000 0.295 115 V C -0.571 175.611 176.094 0.147 0.000 1.029 115 V CA -0.679 61.680 62.300 0.099 0.000 0.874 115 V CB 1.613 33.476 31.823 0.067 0.000 0.985 115 V HN 0.708 nan 8.190 nan 0.000 0.438 116 Q N 4.288 124.152 119.800 0.107 0.000 2.327 116 Q HA 0.545 4.885 4.340 0.001 0.000 0.270 116 Q C -1.010 175.050 176.000 0.101 0.000 1.022 116 Q CA -0.605 55.272 55.803 0.123 0.000 0.773 116 Q CB 1.680 30.468 28.738 0.083 0.000 1.251 116 Q HN 0.684 nan 8.270 nan 0.000 0.457 117 L N 1.387 122.691 121.223 0.136 0.000 2.468 117 L HA 0.062 4.403 4.340 0.001 0.000 0.253 117 L C 1.722 178.632 176.870 0.067 0.000 1.237 117 L CA 0.292 55.187 54.840 0.092 0.000 0.823 117 L CB 0.361 42.497 42.059 0.128 0.000 1.124 117 L HN 0.835 nan 8.230 nan 0.000 0.504 118 S N -0.829 114.900 115.700 0.048 0.000 2.453 118 S HA -0.144 4.327 4.470 0.001 0.000 0.231 118 S C 1.072 175.696 174.600 0.040 0.000 1.005 118 S CA 0.801 59.024 58.200 0.038 0.000 0.949 118 S CB -0.380 62.837 63.200 0.028 0.000 0.774 118 S HN 0.840 nan 8.310 nan 0.000 0.510 119 D N 0.133 120.562 120.400 0.049 0.000 2.355 119 D HA 0.300 4.940 4.640 0.001 0.000 0.218 119 D C 1.452 177.777 176.300 0.042 0.000 1.004 119 D CA 0.793 54.819 54.000 0.043 0.000 0.880 119 D CB -0.310 40.519 40.800 0.048 0.000 0.911 119 D HN 0.573 nan 8.370 nan 0.000 0.528 120 G N -0.007 108.823 108.800 0.051 0.000 2.436 120 G HA2 -0.247 3.713 3.960 0.001 0.000 0.204 120 G HA3 -0.247 3.713 3.960 0.001 0.000 0.204 120 G C 0.286 175.213 174.900 0.045 0.000 1.026 120 G CA -0.307 44.817 45.100 0.040 0.000 0.658 120 G HN 0.355 nan 8.290 nan 0.000 0.499 121 R N 1.610 122.149 120.500 0.065 0.000 2.537 121 R HA 0.308 4.648 4.340 0.001 0.000 0.281 121 R C 0.049 176.402 176.300 0.088 0.000 0.988 121 R CA 0.636 56.761 56.100 0.042 0.000 1.077 121 R CB 0.283 30.661 30.300 0.131 0.000 0.932 121 R HN 0.289 nan 8.270 nan 0.000 0.409 122 K N 2.911 123.277 120.400 -0.057 0.000 2.156 122 K HA 0.442 4.762 4.320 0.001 0.000 0.254 122 K C -0.747 175.766 176.600 -0.145 0.000 0.950 122 K CA -0.459 55.840 56.287 0.021 0.000 0.849 122 K CB 1.267 33.761 32.500 -0.011 0.000 1.100 122 K HN 0.225 nan 8.250 nan 0.000 0.434 123 F N 0.092 120.044 119.950 0.002 0.000 2.629 123 F HA 0.259 4.786 4.527 0.001 0.000 0.316 123 F C -0.285 175.516 175.800 0.003 0.000 1.081 123 F CA -1.001 56.998 58.000 -0.000 0.000 0.954 123 F CB 1.610 40.609 39.000 -0.002 0.000 1.337 123 F HN 0.424 nan 8.300 nan 0.000 0.474 124 D N 0.591 121.112 120.400 0.201 0.000 2.193 124 D HA 0.676 5.317 4.640 0.001 0.000 0.249 124 D C -0.905 175.464 176.300 0.115 0.000 1.034 124 D CA -0.161 53.910 54.000 0.119 0.000 0.902 124 D CB 1.620 42.462 40.800 0.070 0.000 1.182 124 D HN 0.703 nan 8.370 nan 0.000 0.436 125 A N 1.581 124.449 122.820 0.080 0.000 2.413 125 A HA 0.718 5.038 4.320 0.001 0.000 0.307 125 A C -0.628 176.988 177.584 0.054 0.000 1.087 125 A CA -0.773 51.301 52.037 0.061 0.000 0.750 125 A CB 1.426 20.455 19.000 0.049 0.000 1.296 125 A HN 0.316 nan 8.150 nan 0.000 0.423 129 G N 0.855 109.649 108.800 -0.010 0.000 2.632 129 G HA2 0.658 4.619 3.960 0.001 0.000 0.292 129 G HA3 0.658 4.619 3.960 0.001 0.000 0.292 129 G C -1.624 173.266 174.900 -0.016 0.000 1.465 129 G CA -0.116 44.972 45.100 -0.020 0.000 0.824 129 G HN 1.006 nan 8.290 nan 0.000 0.509 130 K N 0.415 120.806 120.400 -0.015 0.000 2.570 130 K HA 0.534 4.854 4.320 0.001 0.000 0.256 130 K C -2.527 174.066 176.600 -0.012 0.000 0.939 130 K CA -0.877 55.405 56.287 -0.009 0.000 0.833 130 K CB 2.678 35.181 32.500 0.004 0.000 1.318 130 K HN 0.428 nan 8.250 nan 0.000 0.433 131 D N 4.571 124.964 120.400 -0.011 0.000 2.420 131 D HA 0.347 4.987 4.640 0.001 0.000 0.255 131 D C -1.965 174.344 176.300 0.016 0.000 1.185 131 D CA -2.350 51.644 54.000 -0.011 0.000 0.904 131 D CB 2.080 42.855 40.800 -0.042 0.000 1.102 131 D HN 0.264 nan 8.370 nan 0.000 0.534 132 P HA -0.087 nan 4.420 nan 0.000 0.218 132 P C 1.473 178.817 177.300 0.073 0.000 1.149 132 P CA 0.566 63.697 63.100 0.052 0.000 0.817 132 P CB 0.367 32.093 31.700 0.043 0.000 0.785 133 R N 0.070 120.623 120.500 0.089 0.000 2.081 133 R HA -0.052 4.288 4.340 0.001 0.000 0.235 133 R C 2.193 178.606 176.300 0.189 0.000 1.131 133 R CA 2.073 58.274 56.100 0.169 0.000 0.960 133 R CB -1.307 29.174 30.300 0.300 0.000 0.856 133 R HN 0.334 nan 8.270 nan 0.000 0.436 134 S N -0.633 115.128 115.700 0.101 0.000 2.524 134 S HA 0.005 4.476 4.470 0.001 0.000 0.215 134 S C 0.246 174.887 174.600 0.068 0.000 0.986 134 S CA 0.283 58.520 58.200 0.060 0.000 0.911 134 S CB 0.384 63.562 63.200 -0.037 0.000 0.805 134 S HN 0.235 nan 8.310 nan 0.000 0.501 135 D N 0.408 120.855 120.400 0.078 0.000 2.835 135 D HA -0.122 4.519 4.640 0.001 0.000 0.230 135 D C -1.020 175.317 176.300 0.061 0.000 1.130 135 D CA 0.428 54.489 54.000 0.101 0.000 0.738 135 D CB -1.577 39.335 40.800 0.186 0.000 1.090 135 D HN 0.418 nan 8.370 nan 0.000 0.433 136 I N 0.536 121.121 120.570 0.024 0.000 2.433 136 I HA 0.692 4.862 4.170 0.001 0.000 0.292 136 I C 0.646 176.755 176.117 -0.014 0.000 1.001 136 I CA -0.874 60.426 61.300 -0.000 0.000 1.119 136 I CB 1.288 39.279 38.000 -0.014 0.000 1.289 136 I HN 0.168 nan 8.210 nan 0.000 0.438 137 A N 7.290 130.098 122.820 -0.021 0.000 2.374 137 A HA 0.775 5.096 4.320 0.001 0.000 0.317 137 A C -1.336 176.234 177.584 -0.023 0.000 1.094 137 A CA -0.582 51.443 52.037 -0.020 0.000 0.765 137 A CB 2.031 21.023 19.000 -0.014 0.000 1.268 137 A HN 0.631 nan 8.150 nan 0.000 0.438 138 L N 3.814 125.021 121.223 -0.027 0.000 2.341 138 L HA 0.719 5.060 4.340 0.001 0.000 0.278 138 L C -0.706 176.166 176.870 0.004 0.000 1.005 138 L CA -0.511 54.310 54.840 -0.032 0.000 0.818 138 L CB 1.166 43.167 42.059 -0.097 0.000 1.259 138 L HN 0.865 nan 8.230 nan 0.000 0.418 139 I N 1.511 122.107 120.570 0.042 0.000 3.294 139 I HA 0.612 4.782 4.170 0.001 0.000 0.311 139 I C -1.294 174.909 176.117 0.143 0.000 1.111 139 I CA -0.875 60.469 61.300 0.073 0.000 0.976 139 I CB 2.425 40.455 38.000 0.050 0.000 1.260 139 I HN 0.702 nan 8.210 nan 0.000 0.474 140 Q N 2.042 121.915 119.800 0.121 0.000 2.271 140 Q HA 0.522 4.862 4.340 0.001 0.000 0.268 140 Q C -1.750 174.262 176.000 0.021 0.000 1.021 140 Q CA -0.680 55.187 55.803 0.106 0.000 0.802 140 Q CB 2.498 31.329 28.738 0.155 0.000 1.282 140 Q HN 0.739 nan 8.270 nan 0.000 0.431 141 I N 3.957 124.499 120.570 -0.046 0.000 2.517 141 I HA 0.004 4.174 4.170 0.001 0.000 0.285 141 I C 0.187 176.289 176.117 -0.025 0.000 1.106 141 I CA -0.120 61.142 61.300 -0.064 0.000 1.402 141 I CB 0.774 38.629 38.000 -0.242 0.000 1.399 141 I HN 0.454 nan 8.210 nan 0.000 0.535 142 Q N 6.624 126.457 119.800 0.055 0.000 2.296 142 Q HA 0.084 4.424 4.340 0.001 0.000 0.263 142 Q C 0.031 176.104 176.000 0.121 0.000 1.026 142 Q CA 0.142 55.985 55.803 0.067 0.000 0.912 142 Q CB 0.501 29.282 28.738 0.073 0.000 1.198 142 Q HN 0.540 nan 8.270 nan 0.000 0.407 143 N N 1.615 120.358 118.700 0.071 0.000 2.806 143 N HA -0.095 4.645 4.740 0.001 0.000 0.248 143 N C -2.539 173.069 175.510 0.164 0.000 1.081 143 N CA 0.050 53.162 53.050 0.103 0.000 0.680 143 N CB -0.482 38.077 38.487 0.120 0.000 0.941 143 N HN 0.395 nan 8.380 nan 0.000 0.554 144 P HA 0.136 nan 4.420 nan 0.000 0.271 144 P C -0.469 176.833 177.300 0.004 0.000 1.233 144 P CA 0.666 63.715 63.100 -0.084 0.000 0.764 144 P CB 0.592 32.189 31.700 -0.172 0.000 0.825 145 K N 3.158 123.605 120.400 0.077 0.000 2.471 145 K HA 0.235 4.555 4.320 0.001 0.000 0.252 145 K C -0.268 176.370 176.600 0.064 0.000 0.938 145 K CA -0.732 55.608 56.287 0.089 0.000 0.796 145 K CB 1.254 33.842 32.500 0.147 0.000 1.161 145 K HN 0.324 nan 8.250 nan 0.000 0.425 146 N N 1.653 120.365 118.700 0.020 0.000 2.746 146 N HA -0.192 4.549 4.740 0.001 0.000 0.250 146 N C -1.011 174.499 175.510 -0.001 0.000 1.055 146 N CA 0.610 53.670 53.050 0.017 0.000 0.699 146 N CB -1.023 37.490 38.487 0.043 0.000 0.919 146 N HN 0.311 nan 8.380 nan 0.000 0.548 147 L N 0.135 121.334 121.223 -0.040 0.000 2.365 147 L HA 0.581 4.921 4.340 0.001 0.000 0.267 147 L C 0.932 177.777 176.870 -0.042 0.000 1.033 147 L CA -0.109 54.692 54.840 -0.065 0.000 0.802 147 L CB 1.438 43.422 42.059 -0.125 0.000 1.267 147 L HN 0.090 nan 8.230 nan 0.000 0.457 148 T N 1.276 115.807 114.554 -0.038 0.000 2.809 148 T HA 0.763 5.114 4.350 0.001 0.000 0.284 148 T C -0.377 174.309 174.700 -0.023 0.000 0.992 148 T CA -0.488 61.598 62.100 -0.023 0.000 0.957 148 T CB 1.424 70.285 68.868 -0.012 0.000 0.942 148 T HN 0.696 nan 8.240 nan 0.000 0.439 149 A N 3.446 126.256 122.820 -0.017 0.000 2.269 149 A HA 0.841 5.161 4.320 0.001 0.000 0.319 149 A C -0.204 177.380 177.584 -0.002 0.000 1.110 149 A CA -0.759 51.272 52.037 -0.009 0.000 0.847 149 A CB 0.540 19.539 19.000 -0.003 0.000 1.161 149 A HN 0.885 nan 8.150 nan 0.000 0.497 150 I N 0.367 120.939 120.570 0.003 0.000 2.488 150 I HA 0.300 4.470 4.170 0.001 0.000 0.299 150 I C 0.211 176.333 176.117 0.008 0.000 0.984 150 I CA -0.525 60.778 61.300 0.006 0.000 1.250 150 I CB 1.279 39.284 38.000 0.008 0.000 1.389 150 I HN 0.738 nan 8.210 nan 0.000 0.488 154 D N 0.973 121.380 120.400 0.010 0.000 2.393 154 D HA 0.371 5.011 4.640 0.001 0.000 0.232 154 D C 1.524 177.830 176.300 0.010 0.000 1.192 154 D CA 0.676 54.680 54.000 0.008 0.000 0.882 154 D CB 0.914 41.718 40.800 0.006 0.000 1.038 154 D HN 0.654 nan 8.370 nan 0.000 0.499 155 S N 2.622 118.328 115.700 0.011 0.000 2.442 155 S HA -0.187 4.283 4.470 0.001 0.000 0.236 155 S C 1.234 175.842 174.600 0.014 0.000 1.007 155 S CA 0.646 58.856 58.200 0.016 0.000 0.965 155 S CB 0.018 63.230 63.200 0.020 0.000 0.773 155 S HN 0.373 nan 8.310 nan 0.000 0.504 156 D N 2.037 122.442 120.400 0.008 0.000 2.310 156 D HA 0.166 4.806 4.640 0.001 0.000 0.212 156 D C 1.560 177.864 176.300 0.007 0.000 0.965 156 D CA 1.048 55.051 54.000 0.006 0.000 0.879 156 D CB -0.265 40.535 40.800 0.000 0.000 0.921 156 D HN 0.634 nan 8.370 nan 0.000 0.510 157 A N -0.096 122.730 122.820 0.008 0.000 2.379 157 A HA 0.206 4.526 4.320 0.001 0.000 0.236 157 A C 0.764 178.354 177.584 0.010 0.000 1.272 157 A CA -0.262 51.780 52.037 0.008 0.000 0.886 157 A CB -0.155 18.850 19.000 0.009 0.000 0.962 157 A HN 0.115 nan 8.150 nan 0.000 0.504 158 L N 0.638 121.868 121.223 0.012 0.000 2.397 158 L HA 0.359 4.700 4.340 0.001 0.000 0.271 158 L C 0.546 177.420 176.870 0.006 0.000 1.148 158 L CA -0.098 54.749 54.840 0.012 0.000 0.825 158 L CB 0.859 42.929 42.059 0.019 0.000 1.117 158 L HN 0.367 nan 8.230 nan 0.000 0.456 159 R N 1.350 121.849 120.500 -0.003 0.000 2.888 159 R HA 0.317 4.658 4.340 0.001 0.000 0.266 159 R C 0.563 176.848 176.300 -0.025 0.000 1.020 159 R CA -0.883 55.211 56.100 -0.010 0.000 0.963 159 R CB 2.007 32.298 30.300 -0.014 0.000 1.197 159 R HN 0.331 nan 8.270 nan 0.000 0.481 160 V N 0.982 120.880 119.914 -0.025 0.000 2.515 160 V HA -0.130 3.991 4.120 0.001 0.000 0.250 160 V C 1.967 178.016 176.094 -0.075 0.000 1.058 160 V CA 2.437 64.716 62.300 -0.035 0.000 1.064 160 V CB -0.406 31.405 31.823 -0.019 0.000 0.675 160 V HN 1.083 nan 8.190 nan 0.000 0.461 161 G N -0.570 108.177 108.800 -0.088 0.000 2.586 161 G HA2 -0.135 3.826 3.960 0.001 0.000 0.215 161 G HA3 -0.135 3.826 3.960 0.001 0.000 0.215 161 G C 0.338 175.078 174.900 -0.268 0.000 1.128 161 G CA 0.128 45.133 45.100 -0.157 0.000 0.774 161 G HN 0.454 nan 8.290 nan 0.000 0.543 162 D N -0.353 119.939 120.400 -0.181 0.000 2.382 162 D HA 0.228 4.869 4.640 0.001 0.000 0.245 162 D C -0.078 176.103 176.300 -0.199 0.000 1.120 162 D CA -0.133 53.769 54.000 -0.163 0.000 0.890 162 D CB 0.510 41.281 40.800 -0.049 0.000 1.201 162 D HN 0.233 nan 8.370 nan 0.000 0.433 163 Y N 0.472 120.775 120.300 0.004 0.000 2.411 163 Y HA 0.245 4.795 4.550 0.001 0.000 0.333 163 Y C 1.341 177.243 175.900 0.002 0.000 1.186 163 Y CA -0.033 58.068 58.100 0.002 0.000 1.381 163 Y CB 0.868 39.329 38.460 0.002 0.000 1.273 163 Y HN 0.192 nan 8.280 nan 0.000 0.546 164 T N 0.179 114.837 114.554 0.174 0.000 2.909 164 T HA 0.620 4.970 4.350 0.001 0.000 0.299 164 T C -1.096 173.652 174.700 0.080 0.000 1.073 164 T CA -0.962 61.195 62.100 0.095 0.000 0.999 164 T CB 1.236 70.135 68.868 0.051 0.000 1.098 164 T HN 0.611 nan 8.240 nan 0.000 0.477 165 V N 0.428 120.374 119.914 0.053 0.000 2.604 165 V HA 0.956 5.076 4.120 0.001 0.000 0.305 165 V C -0.357 175.751 176.094 0.025 0.000 1.043 165 V CA -0.769 61.551 62.300 0.034 0.000 0.888 165 V CB 0.986 32.823 31.823 0.024 0.000 0.995 165 V HN 1.497 nan 8.190 nan 0.000 0.429 166 A N 6.318 129.149 122.820 0.018 0.000 2.324 166 A HA 0.941 5.261 4.320 0.001 0.000 0.330 166 A C -0.723 176.868 177.584 0.012 0.000 1.165 166 A CA -0.716 51.328 52.037 0.012 0.000 0.813 166 A CB 0.902 19.904 19.000 0.004 0.000 1.197 166 A HN 1.015 nan 8.150 nan 0.000 0.484 167 I N 1.250 121.827 120.570 0.011 0.000 2.533 167 I HA 0.726 4.896 4.170 0.001 0.000 0.290 167 I C 0.514 176.636 176.117 0.009 0.000 1.056 167 I CA 0.028 61.335 61.300 0.012 0.000 1.057 167 I CB 2.521 40.528 38.000 0.012 0.000 1.240 167 I HN 0.969 nan 8.210 nan 0.000 0.423 168 G N 3.510 112.316 108.800 0.009 0.000 2.325 168 G HA2 0.134 4.095 3.960 0.001 0.000 0.295 168 G HA3 0.134 4.095 3.960 0.001 0.000 0.295 168 G C -1.781 173.124 174.900 0.009 0.000 1.274 168 G CA -0.566 44.537 45.100 0.005 0.000 0.857 168 G HN 0.407 nan 8.290 nan 0.000 0.499 169 N N 1.992 120.692 118.700 0.000 0.000 2.990 169 N HA 0.405 5.145 4.740 0.001 0.000 0.288 169 N C -2.515 172.988 175.510 -0.012 0.000 1.624 169 N CA -1.668 51.388 53.050 0.010 0.000 0.961 169 N CB 1.119 39.616 38.487 0.016 0.000 1.259 169 N HN 0.239 nan 8.380 nan 0.000 0.489 170 P HA 0.017 nan 4.420 nan 0.000 0.264 170 P C -0.164 177.165 177.300 0.047 0.000 1.193 170 P CA 0.099 63.141 63.100 -0.096 0.000 0.763 170 P CB 0.004 31.729 31.700 0.041 0.000 0.810 171 F N 1.496 121.461 119.950 0.025 0.000 3.097 171 F HA -0.230 4.297 4.527 0.001 0.000 0.278 171 F C 1.605 177.420 175.800 0.025 0.000 0.917 171 F CA 1.084 59.099 58.000 0.025 0.000 0.962 171 F CB -2.706 36.306 39.000 0.019 0.000 0.964 171 F HN 0.661 nan 8.300 nan 0.000 0.668 172 G N -0.200 108.674 108.800 0.123 0.000 2.269 172 G HA2 -0.356 3.605 3.960 0.001 0.000 0.277 172 G HA3 -0.356 3.605 3.960 0.001 0.000 0.277 172 G C 0.946 175.906 174.900 0.099 0.000 1.008 172 G CA 0.465 45.623 45.100 0.096 0.000 0.774 172 G HN 0.590 nan 8.290 nan 0.000 0.511 173 L N -0.445 120.850 121.223 0.121 0.000 2.191 173 L HA 0.332 4.672 4.340 0.001 0.000 0.212 173 L C 1.846 178.755 176.870 0.064 0.000 1.103 173 L CA 1.446 56.342 54.840 0.093 0.000 0.769 173 L CB -0.302 41.822 42.059 0.107 0.000 0.908 173 L HN 1.145 nan 8.230 nan 0.000 0.438 174 G N -0.464 108.371 108.800 0.059 0.000 2.371 174 G HA2 -0.166 3.794 3.960 0.001 0.000 0.663 174 G HA3 -0.166 3.794 3.960 0.001 0.000 0.663 174 G C -0.870 174.055 174.900 0.041 0.000 1.311 174 G CA -0.710 44.417 45.100 0.045 0.000 0.985 174 G HN 0.032 nan 8.290 nan 0.000 0.566 175 E N 0.153 120.374 120.200 0.034 0.000 2.292 175 E HA 0.442 4.793 4.350 0.001 0.000 0.265 175 E C -0.140 176.477 176.600 0.028 0.000 1.093 175 E CA 0.344 56.761 56.400 0.028 0.000 0.922 175 E CB 0.141 29.856 29.700 0.025 0.000 1.001 175 E HN 0.429 nan 8.360 nan 0.000 0.444 176 T N 4.093 118.664 114.554 0.029 0.000 2.807 176 T HA 0.333 4.683 4.350 0.001 0.000 0.279 176 T C -0.963 173.751 174.700 0.023 0.000 0.993 176 T CA -0.667 61.451 62.100 0.031 0.000 0.970 176 T CB 1.473 70.367 68.868 0.043 0.000 0.950 176 T HN 0.363 nan 8.240 nan 0.000 0.441 177 V N 3.948 123.875 119.914 0.020 0.000 2.513 177 V HA 0.935 5.056 4.120 0.001 0.000 0.299 177 V C -0.344 175.760 176.094 0.016 0.000 1.035 177 V CA -0.247 62.062 62.300 0.016 0.000 0.889 177 V CB 1.546 33.377 31.823 0.013 0.000 0.988 177 V HN 1.072 nan 8.190 nan 0.000 0.440 178 T N 2.541 117.104 114.554 0.015 0.000 2.896 178 T HA 0.858 5.209 4.350 0.001 0.000 0.297 178 T C -0.323 174.387 174.700 0.016 0.000 1.108 178 T CA -0.097 62.013 62.100 0.015 0.000 1.004 178 T CB 1.723 70.601 68.868 0.016 0.000 1.159 178 T HN 1.567 nan 8.240 nan 0.000 0.499 179 S N -0.379 115.333 115.700 0.019 0.000 2.661 179 S HA 1.016 5.486 4.470 0.001 0.000 0.285 179 S C -0.021 174.606 174.600 0.046 0.000 1.138 179 S CA -0.247 57.972 58.200 0.033 0.000 0.855 179 S CB 1.616 64.834 63.200 0.029 0.000 1.136 179 S HN 1.767 nan 8.310 nan 0.000 0.484 180 G N 0.112 108.958 108.800 0.077 0.000 2.510 180 G HA2 0.595 4.556 3.960 0.001 0.000 0.277 180 G HA3 0.595 4.556 3.960 0.001 0.000 0.277 180 G C -1.375 173.594 174.900 0.115 0.000 1.223 180 G CA -0.269 44.879 45.100 0.079 0.000 0.887 180 G HN 1.542 nan 8.290 nan 0.000 0.485 181 I N -2.197 118.390 120.570 0.028 0.000 3.145 181 I HA 0.789 4.960 4.170 0.001 0.000 0.313 181 I C -0.592 175.497 176.117 -0.047 0.000 1.122 181 I CA -1.425 59.849 61.300 -0.044 0.000 0.987 181 I CB 2.029 39.945 38.000 -0.140 0.000 1.236 181 I HN 0.290 nan 8.210 nan 0.000 0.453 182 V N 3.085 122.962 119.914 -0.062 0.000 2.421 182 V HA 0.048 4.169 4.120 0.001 0.000 0.271 182 V C 1.109 177.177 176.094 -0.043 0.000 1.031 182 V CA 0.468 62.745 62.300 -0.039 0.000 1.032 182 V CB 0.418 32.223 31.823 -0.030 0.000 1.009 182 V HN 0.906 nan 8.190 nan 0.000 0.477 183 S N 3.393 119.071 115.700 -0.037 0.000 2.470 183 S HA 0.408 4.878 4.470 0.001 0.000 0.225 183 S C 0.637 175.234 174.600 -0.004 0.000 1.006 183 S CA 0.724 58.905 58.200 -0.032 0.000 0.934 183 S CB 0.257 63.429 63.200 -0.047 0.000 0.778 183 S HN 1.033 nan 8.310 nan 0.000 0.517 184 A N 0.343 123.174 122.820 0.018 0.000 2.583 184 A HA 0.668 4.989 4.320 0.001 0.000 0.292 184 A C -1.884 175.745 177.584 0.074 0.000 1.045 184 A CA -0.798 51.269 52.037 0.049 0.000 0.672 184 A CB 0.597 19.642 19.000 0.075 0.000 1.283 184 A HN 0.175 nan 8.150 nan 0.000 0.419 185 L N 0.498 121.765 121.223 0.074 0.000 2.341 185 L HA 0.726 5.066 4.340 0.001 0.000 0.267 185 L C 1.232 178.156 176.870 0.090 0.000 1.009 185 L CA -0.078 54.811 54.840 0.083 0.000 0.819 185 L CB 2.013 44.103 42.059 0.052 0.000 1.323 185 L HN 1.872 nan 8.230 nan 0.000 0.425 186 G N 0.872 109.729 108.800 0.095 0.000 2.176 186 G HA2 -0.208 3.752 3.960 0.001 0.000 0.252 186 G HA3 -0.208 3.752 3.960 0.001 0.000 0.252 186 G C 0.163 175.117 174.900 0.090 0.000 1.024 186 G CA -0.367 44.774 45.100 0.068 0.000 0.755 186 G HN 0.424 nan 8.290 nan 0.000 0.507 187 R N 0.557 121.160 120.500 0.172 0.000 2.442 187 R HA 0.543 4.883 4.340 0.001 0.000 0.291 187 R C 0.593 176.978 176.300 0.141 0.000 1.069 187 R CA 0.847 57.058 56.100 0.185 0.000 1.022 187 R CB 1.064 31.547 30.300 0.304 0.000 0.976 187 R HN 0.751 nan 8.270 nan 0.000 0.443 188 S N -0.696 115.040 115.700 0.060 0.000 2.720 188 S HA 0.745 5.216 4.470 0.001 0.000 0.287 188 S C 0.628 175.228 174.600 0.000 0.000 1.168 188 S CA -0.210 57.996 58.200 0.009 0.000 0.832 188 S CB 2.260 65.432 63.200 -0.047 0.000 1.166 188 S HN 0.686 nan 8.310 nan 0.000 0.493 189 G N -0.389 108.404 108.800 -0.013 0.000 2.238 189 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 189 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 189 G C 0.674 175.557 174.900 -0.029 0.000 0.996 189 G CA 0.081 45.171 45.100 -0.018 0.000 0.632 189 G HN 0.644 nan 8.290 nan 0.000 0.503 190 L N 0.000 121.201 121.223 -0.036 0.000 1.963 190 L HA -0.040 4.300 4.340 0.001 0.000 0.220 190 L C 1.175 178.031 176.870 -0.023 0.000 1.076 190 L CA 1.967 56.771 54.840 -0.059 0.000 0.772 190 L CB -0.294 41.721 42.059 -0.073 0.000 0.892 190 L HN 0.394 nan 8.230 nan 0.000 0.435 191 N N -0.970 117.733 118.700 0.006 0.000 2.531 191 N HA 0.273 5.013 4.740 0.001 0.000 0.268 191 N C 0.238 175.736 175.510 -0.021 0.000 1.023 191 N CA 0.231 53.278 53.050 -0.006 0.000 0.896 191 N CB 1.836 40.326 38.487 0.006 0.000 1.233 191 N HN 0.095 nan 8.380 nan 0.000 0.512 192 A N 2.801 125.604 122.820 -0.029 0.000 2.225 192 A HA -0.126 4.195 4.320 0.001 0.000 0.215 192 A C 1.513 179.057 177.584 -0.067 0.000 1.164 192 A CA 1.200 53.212 52.037 -0.042 0.000 0.710 192 A CB -0.276 18.706 19.000 -0.031 0.000 0.780 192 A HN 0.836 nan 8.150 nan 0.000 0.473 193 E N -0.010 120.152 120.200 -0.062 0.000 2.299 193 E HA -0.030 4.321 4.350 0.001 0.000 0.193 193 E C 0.154 176.673 176.600 -0.136 0.000 0.998 193 E CA 0.199 56.548 56.400 -0.085 0.000 0.851 193 E CB -0.306 29.365 29.700 -0.048 0.000 0.795 193 E HN 0.704 nan 8.360 nan 0.000 0.492 194 N N 0.235 118.875 118.700 -0.099 0.000 2.463 194 N HA 0.163 4.903 4.740 0.001 0.000 0.270 194 N C -1.189 174.214 175.510 -0.178 0.000 1.205 194 N CA -0.600 52.408 53.050 -0.070 0.000 0.974 194 N CB 0.405 38.903 38.487 0.018 0.000 1.197 194 N HN 0.012 nan 8.380 nan 0.000 0.504 195 Y N 0.441 120.687 120.300 -0.090 0.000 2.359 195 Y HA 0.186 4.736 4.550 0.001 0.000 0.334 195 Y C 0.236 176.000 175.900 -0.227 0.000 1.058 195 Y CA -0.300 57.720 58.100 -0.134 0.000 1.244 195 Y CB 0.244 38.632 38.460 -0.120 0.000 1.187 195 Y HN 0.437 nan 8.280 nan 0.000 0.510 196 E N 1.368 121.459 120.200 -0.182 0.000 2.291 196 E HA 0.341 4.691 4.350 0.001 0.000 0.276 196 E C -1.479 174.869 176.600 -0.420 0.000 0.896 196 E CA -1.034 55.056 56.400 -0.516 0.000 0.774 196 E CB 1.634 30.947 29.700 -0.646 0.000 1.227 196 E HN 0.407 nan 8.360 nan 0.000 0.413 197 N N 3.058 121.472 118.700 -0.477 0.000 2.664 197 N HA 0.202 4.942 4.740 0.001 0.000 0.287 197 N C -1.777 173.668 175.510 -0.109 0.000 1.869 197 N CA -0.463 52.464 53.050 -0.205 0.000 0.832 197 N CB 0.192 38.610 38.487 -0.114 0.000 1.293 197 N HN 0.333 nan 8.380 nan 0.000 0.498 198 F N 0.972 120.953 119.950 0.051 0.000 2.538 198 F HA 0.285 4.812 4.527 0.001 0.000 0.371 198 F C 1.312 177.197 175.800 0.141 0.000 1.087 198 F CA -0.298 57.769 58.000 0.112 0.000 1.250 198 F CB 0.367 39.460 39.000 0.156 0.000 1.110 198 F HN 0.079 nan 8.300 nan 0.000 0.570 199 I N 3.022 123.800 120.570 0.347 0.000 2.588 199 I HA 0.069 4.239 4.170 0.001 0.000 0.283 199 I C 0.159 176.412 176.117 0.228 0.000 1.119 199 I CA 0.080 61.513 61.300 0.222 0.000 1.419 199 I CB 0.590 38.676 38.000 0.142 0.000 1.394 199 I HN 0.529 nan 8.210 nan 0.000 0.562 200 Q N 4.608 124.489 119.800 0.135 0.000 2.316 200 Q HA 0.472 4.812 4.340 0.001 0.000 0.264 200 Q C -0.930 175.018 176.000 -0.088 0.000 0.987 200 Q CA -0.425 55.365 55.803 -0.022 0.000 0.852 200 Q CB 1.970 30.722 28.738 0.024 0.000 1.287 200 Q HN 0.704 nan 8.270 nan 0.000 0.448 201 T N 0.910 115.358 114.554 -0.177 0.000 2.896 201 T HA 0.243 4.594 4.350 0.001 0.000 0.297 201 T C -0.707 173.908 174.700 -0.142 0.000 1.108 201 T CA -0.593 61.437 62.100 -0.117 0.000 1.004 201 T CB 1.069 69.896 68.868 -0.068 0.000 1.159 201 T HN 0.747 nan 8.240 nan 0.000 0.499 202 D N 1.435 121.783 120.400 -0.086 0.000 2.402 202 D HA 0.312 4.953 4.640 0.001 0.000 0.216 202 D C 0.709 176.985 176.300 -0.041 0.000 1.128 202 D CA -0.336 53.620 54.000 -0.072 0.000 0.833 202 D CB -0.188 40.581 40.800 -0.051 0.000 0.971 202 D HN 0.605 nan 8.370 nan 0.000 0.503 203 A N 0.555 123.356 122.820 -0.032 0.000 2.462 203 A HA 0.521 4.842 4.320 0.001 0.000 0.243 203 A C 0.687 178.254 177.584 -0.027 0.000 1.076 203 A CA -0.046 51.984 52.037 -0.013 0.000 0.773 203 A CB 0.177 19.176 19.000 -0.002 0.000 1.010 203 A HN 0.406 nan 8.150 nan 0.000 0.493 204 A N 2.365 125.178 122.820 -0.011 0.000 2.454 204 A HA 0.560 4.880 4.320 0.001 0.000 0.260 204 A C -0.095 177.481 177.584 -0.014 0.000 1.106 204 A CA 0.063 52.094 52.037 -0.009 0.000 0.780 204 A CB -0.257 18.751 19.000 0.013 0.000 1.044 204 A HN 0.735 nan 8.150 nan 0.000 0.498 205 I N 3.453 124.005 120.570 -0.030 0.000 2.499 205 I HA 0.324 4.495 4.170 0.001 0.000 0.288 205 I C -0.454 175.635 176.117 -0.046 0.000 1.048 205 I CA -0.525 60.750 61.300 -0.041 0.000 1.062 205 I CB 1.976 39.940 38.000 -0.060 0.000 1.238 205 I HN 0.722 nan 8.210 nan 0.000 0.426 206 N N 4.306 122.959 118.700 -0.079 0.000 3.038 206 N HA 0.488 5.229 4.740 0.001 0.000 0.307 206 N C -0.694 174.635 175.510 -0.302 0.000 1.441 206 N CA -1.053 51.899 53.050 -0.163 0.000 0.772 206 N CB 1.368 39.779 38.487 -0.128 0.000 1.651 206 N HN 0.394 nan 8.380 nan 0.000 0.593 207 R N -0.101 120.107 120.500 -0.487 0.000 2.480 207 R HA 0.232 4.573 4.340 0.001 0.000 0.303 207 R C 0.994 177.014 176.300 -0.467 0.000 0.985 207 R CA 1.404 57.253 56.100 -0.418 0.000 1.051 207 R CB -0.247 29.813 30.300 -0.400 0.000 0.935 207 R HN 0.934 nan 8.270 nan 0.000 0.410 208 G N 2.448 111.119 108.800 -0.214 0.000 2.231 208 G HA2 -0.260 3.700 3.960 0.001 0.000 0.206 208 G HA3 -0.260 3.700 3.960 0.001 0.000 0.206 208 G C 0.649 175.498 174.900 -0.086 0.000 0.996 208 G CA 0.041 45.057 45.100 -0.139 0.000 0.645 208 G HN 0.652 nan 8.290 nan 0.000 0.498 209 N N 0.788 119.433 118.700 -0.093 0.000 2.422 209 N HA 0.471 5.212 4.740 0.001 0.000 0.181 209 N C 1.300 176.798 175.510 -0.019 0.000 1.080 209 N CA 0.622 53.643 53.050 -0.049 0.000 0.893 209 N CB 0.130 38.584 38.487 -0.054 0.000 0.973 209 N HN 0.718 nan 8.380 nan 0.000 0.456 210 A N -0.049 122.767 122.820 -0.006 0.000 2.520 210 A HA 0.452 4.772 4.320 0.001 0.000 0.245 210 A C 1.431 178.996 177.584 -0.031 0.000 1.072 210 A CA 0.578 52.625 52.037 0.017 0.000 0.761 210 A CB -0.360 18.689 19.000 0.082 0.000 1.004 210 A HN 0.406 nan 8.150 nan 0.000 0.499 211 G N 1.523 110.308 108.800 -0.026 0.000 2.195 211 G HA2 -0.024 3.936 3.960 0.001 0.000 0.246 211 G HA3 -0.024 3.936 3.960 0.001 0.000 0.246 211 G C 0.908 175.804 174.900 -0.007 0.000 0.984 211 G CA 0.506 45.587 45.100 -0.031 0.000 0.633 211 G HN 1.852 nan 8.290 nan 0.000 0.525 212 G N -0.073 108.727 108.800 0.000 0.000 2.563 212 G HA2 0.728 4.688 3.960 0.001 0.000 0.283 212 G HA3 0.728 4.688 3.960 0.001 0.000 0.283 212 G C 0.400 175.309 174.900 0.014 0.000 1.309 212 G CA 0.389 45.492 45.100 0.005 0.000 1.022 212 G HN 1.517 nan 8.290 nan 0.000 0.501 213 A N -0.874 121.954 122.820 0.014 0.000 2.331 213 A HA 0.592 4.913 4.320 0.001 0.000 0.283 213 A C -0.686 176.911 177.584 0.021 0.000 1.142 213 A CA -0.333 51.715 52.037 0.018 0.000 0.812 213 A CB 0.963 19.972 19.000 0.015 0.000 1.074 213 A HN 0.653 nan 8.150 nan 0.000 0.497 214 L N 4.162 125.401 121.223 0.027 0.000 2.298 214 L HA 0.626 4.966 4.340 0.001 0.000 0.284 214 L C -0.175 176.713 176.870 0.030 0.000 1.013 214 L CA -0.277 54.581 54.840 0.029 0.000 0.824 214 L CB 1.603 43.684 42.059 0.036 0.000 1.221 214 L HN 0.736 nan 8.230 nan 0.000 0.418 215 V N 2.458 122.389 119.914 0.030 0.000 3.046 215 V HA 0.765 4.885 4.120 0.001 0.000 0.316 215 V C -0.392 175.725 176.094 0.038 0.000 1.104 215 V CA -0.722 61.596 62.300 0.030 0.000 1.006 215 V CB 1.958 33.795 31.823 0.024 0.000 1.058 215 V HN 0.883 nan 8.190 nan 0.000 0.440 216 N N 1.902 120.625 118.700 0.039 0.000 2.476 216 N HA 0.360 5.100 4.740 0.001 0.000 0.287 216 N C 0.719 176.258 175.510 0.047 0.000 1.262 216 N CA -0.555 52.526 53.050 0.051 0.000 0.980 216 N CB 0.219 38.735 38.487 0.048 0.000 1.163 216 N HN 0.676 nan 8.380 nan 0.000 0.592 217 L N -1.201 120.057 121.223 0.059 0.000 2.265 217 L HA -0.057 4.284 4.340 0.001 0.000 0.215 217 L C 0.879 177.762 176.870 0.022 0.000 1.117 217 L CA 0.953 55.815 54.840 0.037 0.000 0.782 217 L CB -0.546 41.536 42.059 0.039 0.000 0.914 217 L HN 0.533 nan 8.230 nan 0.000 0.441 218 N N 0.289 119.004 118.700 0.025 0.000 2.383 218 N HA 0.038 4.778 4.740 0.001 0.000 0.192 218 N C 1.330 176.849 175.510 0.015 0.000 1.141 218 N CA 0.883 53.944 53.050 0.017 0.000 0.851 218 N CB 0.596 39.093 38.487 0.018 0.000 0.976 218 N HN 0.361 nan 8.380 nan 0.000 0.465 219 G N 0.863 109.673 108.800 0.017 0.000 2.153 219 G HA2 -0.298 3.662 3.960 0.001 0.000 0.252 219 G HA3 -0.298 3.662 3.960 0.001 0.000 0.252 219 G C -0.153 174.756 174.900 0.015 0.000 0.994 219 G CA 0.118 45.227 45.100 0.015 0.000 0.698 219 G HN 0.416 nan 8.290 nan 0.000 0.521 220 E N -0.742 119.469 120.200 0.018 0.000 2.301 220 E HA 0.531 4.881 4.350 0.001 0.000 0.275 220 E C 0.380 176.992 176.600 0.020 0.000 1.030 220 E CA -0.933 55.477 56.400 0.017 0.000 0.852 220 E CB 1.379 31.090 29.700 0.017 0.000 1.060 220 E HN 0.235 nan 8.360 nan 0.000 0.401 221 L N 4.998 126.232 121.223 0.018 0.000 2.418 221 L HA 0.091 4.432 4.340 0.001 0.000 0.274 221 L C 0.409 177.293 176.870 0.024 0.000 1.135 221 L CA 0.710 55.562 54.840 0.021 0.000 0.870 221 L CB 0.275 42.344 42.059 0.018 0.000 1.154 221 L HN 0.674 nan 8.230 nan 0.000 0.462 222 I N 1.494 122.082 120.570 0.029 0.000 4.181 222 I HA 0.598 4.768 4.170 0.001 0.000 0.331 222 I C 0.669 176.811 176.117 0.042 0.000 1.312 222 I CA 0.205 61.525 61.300 0.033 0.000 1.146 222 I CB 0.179 38.200 38.000 0.035 0.000 1.074 222 I HN 0.616 nan 8.210 nan 0.000 0.402 223 G N 1.497 110.324 108.800 0.046 0.000 2.559 223 G HA2 0.526 4.486 3.960 0.001 0.000 0.291 223 G HA3 0.526 4.486 3.960 0.001 0.000 0.291 223 G C -1.749 173.186 174.900 0.059 0.000 1.424 223 G CA -0.474 44.663 45.100 0.063 0.000 0.786 223 G HN -0.022 nan 8.290 nan 0.000 0.485 224 I N 1.209 121.826 120.570 0.078 0.000 2.389 224 I HA 0.260 4.430 4.170 0.001 0.000 0.288 224 I C -0.241 175.929 176.117 0.088 0.000 0.999 224 I CA -0.947 60.393 61.300 0.068 0.000 1.129 224 I CB 1.076 39.112 38.000 0.060 0.000 1.288 224 I HN 0.475 nan 8.210 nan 0.000 0.444 225 N N 3.852 122.587 118.700 0.059 0.000 2.483 225 N HA 0.222 4.963 4.740 0.001 0.000 0.264 225 N C 0.648 176.203 175.510 0.075 0.000 1.197 225 N CA 0.290 53.372 53.050 0.054 0.000 0.927 225 N CB 1.161 39.660 38.487 0.020 0.000 1.065 225 N HN 0.536 nan 8.380 nan 0.000 0.461 226 T N -0.139 114.467 114.554 0.087 0.000 3.176 226 T HA 0.404 4.755 4.350 0.001 0.000 0.259 226 T C -0.002 174.762 174.700 0.106 0.000 0.978 226 T CA 0.065 62.252 62.100 0.145 0.000 1.050 226 T CB 0.506 69.507 68.868 0.222 0.000 1.136 226 T HN 0.592 nan 8.240 nan 0.000 0.465 227 A N 1.164 123.987 122.820 0.005 0.000 2.593 227 A HA 0.860 5.181 4.320 0.001 0.000 0.290 227 A C -1.955 175.679 177.584 0.084 0.000 1.126 227 A CA -0.936 51.104 52.037 0.005 0.000 0.695 227 A CB 1.038 19.985 19.000 -0.087 0.000 1.290 227 A HN 0.483 nan 8.150 nan 0.000 0.414 228 I N -1.669 118.948 120.570 0.078 0.000 2.656 228 I HA 0.703 4.873 4.170 0.001 0.000 0.292 228 I C -1.178 175.011 176.117 0.120 0.000 1.144 228 I CA -0.960 60.373 61.300 0.056 0.000 1.038 228 I CB 1.775 39.755 38.000 -0.034 0.000 1.244 228 I HN 0.515 nan 8.210 nan 0.000 0.420 229 L N 5.467 126.792 121.223 0.170 0.000 2.367 229 L HA 0.791 5.132 4.340 0.001 0.000 0.275 229 L C 0.053 176.947 176.870 0.042 0.000 1.129 229 L CA 0.341 55.260 54.840 0.131 0.000 0.839 229 L CB 0.863 43.026 42.059 0.174 0.000 1.133 229 L HN 0.988 nan 8.230 nan 0.000 0.453 230 A N 5.837 128.677 122.820 0.034 0.000 2.171 230 A HA 0.459 4.780 4.320 0.001 0.000 0.303 230 A C -2.751 174.845 177.584 0.019 0.000 1.009 230 A CA -0.965 51.084 52.037 0.020 0.000 1.015 230 A CB -0.249 18.760 19.000 0.015 0.000 1.372 230 A HN 0.521 nan 8.150 nan 0.000 0.355 231 P HA 0.414 nan 4.420 nan 0.000 0.271 231 P C -0.030 177.281 177.300 0.019 0.000 1.216 231 P CA 0.925 64.034 63.100 0.015 0.000 0.771 231 P CB 0.918 32.626 31.700 0.013 0.000 0.864 232 D N 2.050 122.462 120.400 0.020 0.000 2.947 232 D HA -0.129 4.512 4.640 0.001 0.000 0.224 232 D C 1.019 177.344 176.300 0.041 0.000 1.132 232 D CA 1.627 55.643 54.000 0.026 0.000 0.801 232 D CB -1.708 39.105 40.800 0.023 0.000 1.097 232 D HN 0.794 nan 8.370 nan 0.000 0.431 233 G N -1.098 107.725 108.800 0.039 0.000 2.352 233 G HA2 -0.108 3.852 3.960 0.001 0.000 0.295 233 G HA3 -0.108 3.852 3.960 0.001 0.000 0.295 233 G C 0.610 175.565 174.900 0.091 0.000 0.991 233 G CA 0.864 45.996 45.100 0.053 0.000 0.796 233 G HN 1.107 nan 8.290 nan 0.000 0.511 234 G N -0.923 107.923 108.800 0.077 0.000 2.452 234 G HA2 0.526 4.486 3.960 0.001 0.000 0.324 234 G HA3 0.526 4.486 3.960 0.001 0.000 0.324 234 G C -0.316 174.618 174.900 0.056 0.000 1.214 234 G CA -0.280 44.877 45.100 0.096 0.000 0.947 234 G HN 0.504 nan 8.290 nan 0.000 0.478 235 N N 0.243 118.977 118.700 0.057 0.000 2.458 235 N HA 0.141 4.881 4.740 0.001 0.000 0.258 235 N C 1.220 176.736 175.510 0.009 0.000 1.219 235 N CA -0.019 53.042 53.050 0.018 0.000 0.902 235 N CB 0.373 38.870 38.487 0.016 0.000 1.076 235 N HN 0.467 nan 8.380 nan 0.000 0.455 236 I N -0.093 120.470 120.570 -0.011 0.000 4.102 236 I HA 0.502 4.673 4.170 0.001 0.000 0.325 236 I C 0.870 176.971 176.117 -0.027 0.000 1.471 236 I CA -0.301 60.992 61.300 -0.011 0.000 1.133 236 I CB 0.207 38.204 38.000 -0.006 0.000 1.184 236 I HN 0.705 nan 8.210 nan 0.000 0.451 237 G N 2.331 111.103 108.800 -0.047 0.000 2.192 237 G HA2 -0.111 3.849 3.960 0.001 0.000 0.193 237 G HA3 -0.111 3.849 3.960 0.001 0.000 0.193 237 G C -0.154 174.679 174.900 -0.111 0.000 0.999 237 G CA -0.142 44.921 45.100 -0.061 0.000 0.659 237 G HN 0.367 nan 8.290 nan 0.000 0.503 238 I N 1.374 121.854 120.570 -0.150 0.000 2.448 238 I HA 0.627 4.797 4.170 0.001 0.000 0.281 238 I C 0.492 176.330 176.117 -0.465 0.000 1.027 238 I CA -0.444 60.686 61.300 -0.285 0.000 1.111 238 I CB 1.605 39.486 38.000 -0.199 0.000 1.236 238 I HN 0.212 nan 8.210 nan 0.000 0.452 239 G N 5.070 113.486 108.800 -0.639 0.000 2.642 239 G HA2 0.823 4.784 3.960 0.001 0.000 0.293 239 G HA3 0.823 4.784 3.960 0.001 0.000 0.293 239 G C -1.568 172.783 174.900 -0.915 0.000 1.341 239 G CA -0.453 44.249 45.100 -0.664 0.000 0.916 239 G HN 0.293 nan 8.290 nan 0.000 0.474 240 F N -0.069 119.761 119.950 -0.200 0.000 2.565 240 F HA 0.759 5.287 4.527 0.001 0.000 0.313 240 F C 0.407 176.098 175.800 -0.182 0.000 1.091 240 F CA -0.789 57.038 58.000 -0.289 0.000 0.915 240 F CB 2.821 41.333 39.000 -0.813 0.000 1.208 240 F HN 0.699 nan 8.300 nan 0.000 0.453 241 A N 2.730 125.672 122.820 0.203 0.000 2.435 241 A HA 0.818 5.138 4.320 0.001 0.000 0.304 241 A C -0.888 176.952 177.584 0.427 0.000 1.064 241 A CA -0.770 51.410 52.037 0.238 0.000 0.727 241 A CB 0.999 20.080 19.000 0.135 0.000 1.284 241 A HN 0.741 nan 8.150 nan 0.000 0.415 242 I N 3.338 124.124 120.570 0.360 0.000 2.533 242 I HA 0.206 4.377 4.170 0.001 0.000 0.284 242 I C -1.741 174.457 176.117 0.135 0.000 1.109 242 I CA -1.404 60.041 61.300 0.242 0.000 1.412 242 I CB 0.983 39.073 38.000 0.150 0.000 1.396 242 I HN 0.442 nan 8.210 nan 0.000 0.543 243 P HA -0.003 nan 4.420 nan 0.000 0.269 243 P C 0.463 177.784 177.300 0.035 0.000 1.215 243 P CA -0.171 62.965 63.100 0.060 0.000 0.780 243 P CB 0.639 32.360 31.700 0.036 0.000 0.898 244 S N 0.468 116.186 115.700 0.030 0.000 2.428 244 S HA -0.071 4.400 4.470 0.001 0.000 0.230 244 S C 0.950 175.552 174.600 0.003 0.000 1.014 244 S CA 0.277 58.488 58.200 0.018 0.000 0.957 244 S CB -0.858 62.353 63.200 0.019 0.000 0.784 244 S HN 0.356 nan 8.310 nan 0.000 0.499 248 K N 0.995 121.380 120.400 -0.025 0.000 2.103 248 K HA -0.184 4.136 4.320 0.001 0.000 0.207 248 K C 1.692 178.271 176.600 -0.035 0.000 1.048 248 K CA 2.098 58.370 56.287 -0.025 0.000 0.930 248 K CB -0.025 32.464 32.500 -0.017 0.000 0.716 248 K HN 0.528 nan 8.250 nan 0.000 0.444 249 N N 0.905 119.579 118.700 -0.043 0.000 2.124 249 N HA -0.086 4.655 4.740 0.001 0.000 0.188 249 N C 2.069 177.543 175.510 -0.060 0.000 1.045 249 N CA 0.910 53.930 53.050 -0.050 0.000 0.846 249 N CB -0.581 37.868 38.487 -0.063 0.000 1.020 249 N HN 0.095 nan 8.380 nan 0.000 0.432 250 L N 1.005 122.184 121.223 -0.073 0.000 1.997 250 L HA -0.237 4.103 4.340 0.001 0.000 0.216 250 L C 2.625 179.454 176.870 -0.069 0.000 1.074 250 L CA 1.989 56.781 54.840 -0.081 0.000 0.763 250 L CB -1.377 40.630 42.059 -0.086 0.000 0.890 250 L HN 0.366 nan 8.230 nan 0.000 0.434 251 T N -2.904 111.609 114.554 -0.069 0.000 2.674 251 T HA -0.220 4.131 4.350 0.001 0.000 0.265 251 T C 2.095 176.734 174.700 -0.102 0.000 1.039 251 T CA 1.466 63.511 62.100 -0.091 0.000 1.150 251 T CB -0.854 67.959 68.868 -0.092 0.000 0.864 251 T HN 0.471 nan 8.240 nan 0.000 0.427 252 S N 1.742 117.397 115.700 -0.075 0.000 2.387 252 S HA -0.182 4.288 4.470 0.001 0.000 0.230 252 S C 1.344 175.925 174.600 -0.031 0.000 1.035 252 S CA 0.594 58.755 58.200 -0.064 0.000 1.014 252 S CB -0.898 62.282 63.200 -0.034 0.000 0.836 252 S HN 0.743 nan 8.310 nan 0.000 0.466 256 E N -0.697 119.386 120.200 -0.195 0.000 2.502 256 E HA 0.089 4.439 4.350 0.001 0.000 0.194 256 E C 0.616 176.783 176.600 -0.721 0.000 1.062 256 E CA 1.162 57.291 56.400 -0.452 0.000 0.867 256 E CB 0.223 29.577 29.700 -0.578 0.000 0.888 256 E HN 0.836 nan 8.360 nan 0.000 0.510 257 Y N -2.263 118.009 120.300 -0.047 0.000 2.493 257 Y HA 0.188 4.738 4.550 0.001 0.000 0.295 257 Y C 1.478 177.355 175.900 -0.038 0.000 0.999 257 Y CA 0.129 58.206 58.100 -0.038 0.000 1.010 257 Y CB 0.996 39.431 38.460 -0.042 0.000 1.402 257 Y HN 0.064 nan 8.280 nan 0.000 0.586 258 G N 0.877 109.733 108.800 0.095 0.000 2.213 258 G HA2 -0.213 3.748 3.960 0.001 0.000 0.236 258 G HA3 -0.213 3.748 3.960 0.001 0.000 0.236 258 G C 0.121 175.036 174.900 0.026 0.000 0.991 258 G CA 0.412 45.535 45.100 0.039 0.000 0.629 258 G HN 0.534 nan 8.290 nan 0.000 0.517 259 Q N -1.243 118.584 119.800 0.045 0.000 2.707 259 Q HA 0.721 5.061 4.340 0.001 0.000 0.307 259 Q C -0.545 175.442 176.000 -0.021 0.000 0.934 259 Q CA -0.616 55.185 55.803 -0.003 0.000 0.753 259 Q CB 2.015 30.740 28.738 -0.021 0.000 1.478 259 Q HN 1.213 nan 8.270 nan 0.000 0.458 260 V N -1.250 118.627 119.914 -0.061 0.000 2.394 260 V HA 0.564 4.684 4.120 0.001 0.000 0.282 260 V C -0.777 175.242 176.094 -0.125 0.000 1.031 260 V CA -0.749 61.494 62.300 -0.096 0.000 0.881 260 V CB 1.039 32.795 31.823 -0.112 0.000 0.982 260 V HN 0.693 nan 8.190 nan 0.000 0.451 261 K N 4.030 124.327 120.400 -0.172 0.000 2.250 261 K HA 0.411 4.732 4.320 0.001 0.000 0.285 261 K C -0.120 176.396 176.600 -0.141 0.000 1.097 261 K CA -0.423 55.759 56.287 -0.175 0.000 0.913 261 K CB 0.822 33.169 32.500 -0.256 0.000 1.179 261 K HN 0.693 nan 8.250 nan 0.000 0.462 262 R N 1.635 122.068 120.500 -0.112 0.000 2.298 262 R HA 0.180 4.520 4.340 0.001 0.000 0.310 262 R C -0.121 176.135 176.300 -0.073 0.000 1.068 262 R CA 0.069 56.109 56.100 -0.100 0.000 0.957 262 R CB 0.790 31.047 30.300 -0.072 0.000 1.003 262 R HN 0.713 nan 8.270 nan 0.000 0.454 263 G N 2.841 111.598 108.800 -0.072 0.000 2.410 263 G HA2 0.432 4.392 3.960 0.001 0.000 0.330 263 G HA3 0.432 4.392 3.960 0.001 0.000 0.330 263 G C -1.153 173.728 174.900 -0.031 0.000 1.142 263 G CA -0.543 44.526 45.100 -0.053 0.000 0.902 263 G HN 0.705 nan 8.290 nan 0.000 0.491 264 E N 0.696 120.883 120.200 -0.022 0.000 2.367 264 E HA 0.394 4.745 4.350 0.001 0.000 0.273 264 E C -0.451 176.140 176.600 -0.015 0.000 0.903 264 E CA -0.910 55.484 56.400 -0.010 0.000 0.764 264 E CB 1.728 31.430 29.700 0.004 0.000 1.252 264 E HN 0.175 nan 8.360 nan 0.000 0.446 265 L N 1.865 123.080 121.223 -0.014 0.000 2.209 265 L HA 0.261 4.602 4.340 0.001 0.000 0.207 265 L C 1.381 178.247 176.870 -0.007 0.000 1.094 265 L CA 1.478 56.309 54.840 -0.015 0.000 0.790 265 L CB -0.281 41.766 42.059 -0.019 0.000 0.932 265 L HN 1.016 nan 8.230 nan 0.000 0.447 266 G N 0.826 109.628 108.800 0.003 0.000 2.401 266 G HA2 -0.191 3.770 3.960 0.001 0.000 0.283 266 G HA3 -0.191 3.770 3.960 0.001 0.000 0.283 266 G C -0.134 174.772 174.900 0.010 0.000 1.117 266 G CA 0.389 45.493 45.100 0.007 0.000 1.051 266 G HN 0.396 nan 8.290 nan 0.000 0.510 270 T N -0.832 113.164 114.554 -0.930 0.000 2.770 270 T HA 0.437 4.787 4.350 0.001 0.000 0.323 270 T C -1.709 172.854 174.700 -0.228 0.000 1.683 270 T CA -0.513 61.230 62.100 -0.596 0.000 1.024 270 T CB 1.611 70.336 68.868 -0.238 0.000 1.557 270 T HN 0.514 nan 8.240 nan 0.000 0.494 271 E N 1.921 122.068 120.200 -0.089 0.000 2.415 271 E HA 0.121 4.472 4.350 0.001 0.000 0.263 271 E C 0.021 176.633 176.600 0.021 0.000 0.995 271 E CA -0.249 56.173 56.400 0.038 0.000 0.915 271 E CB 0.587 30.308 29.700 0.034 0.000 0.951 271 E HN 0.508 nan 8.360 nan 0.000 0.449 272 L N 4.599 125.863 121.223 0.067 0.000 2.401 272 L HA 0.083 4.423 4.340 0.001 0.000 0.283 272 L C -0.015 176.852 176.870 -0.005 0.000 1.151 272 L CA -0.262 54.593 54.840 0.025 0.000 0.942 272 L CB -0.693 41.416 42.059 0.083 0.000 1.283 272 L HN 0.353 nan 8.230 nan 0.000 0.442 273 N N 1.003 119.679 118.700 -0.040 0.000 2.434 273 N HA 0.157 4.897 4.740 0.001 0.000 0.266 273 N C 0.897 176.381 175.510 -0.045 0.000 1.223 273 N CA 0.009 53.039 53.050 -0.034 0.000 0.972 273 N CB 0.906 39.370 38.487 -0.038 0.000 1.207 273 N HN 0.336 nan 8.380 nan 0.000 0.525 274 S N -0.517 115.164 115.700 -0.031 0.000 2.370 274 S HA -0.178 4.293 4.470 0.001 0.000 0.226 274 S C 1.415 175.988 174.600 -0.045 0.000 1.033 274 S CA 1.069 59.251 58.200 -0.031 0.000 1.011 274 S CB -0.526 62.663 63.200 -0.020 0.000 0.852 274 S HN 0.599 nan 8.310 nan 0.000 0.457 275 E N 1.002 121.171 120.200 -0.050 0.000 2.023 275 E HA -0.152 4.198 4.350 0.001 0.000 0.196 275 E C 2.109 178.656 176.600 -0.088 0.000 1.003 275 E CA 0.973 57.337 56.400 -0.060 0.000 0.809 275 E CB -0.963 28.703 29.700 -0.057 0.000 0.755 275 E HN 0.464 nan 8.360 nan 0.000 0.449 276 L N 1.086 122.236 121.223 -0.121 0.000 2.129 276 L HA -0.140 4.200 4.340 0.001 0.000 0.212 276 L C 2.140 178.897 176.870 -0.188 0.000 1.087 276 L CA 2.137 56.859 54.840 -0.197 0.000 0.757 276 L CB -0.793 41.102 42.059 -0.274 0.000 0.896 276 L HN 0.081 nan 8.230 nan 0.000 0.434 277 A N -0.813 121.934 122.820 -0.121 0.000 1.969 277 A HA -0.188 4.132 4.320 0.001 0.000 0.218 277 A C 2.256 179.804 177.584 -0.059 0.000 1.169 277 A CA 1.745 53.735 52.037 -0.079 0.000 0.635 277 A CB -0.394 18.581 19.000 -0.041 0.000 0.810 277 A HN 0.571 nan 8.150 nan 0.000 0.445 278 K N 0.255 120.620 120.400 -0.058 0.000 1.991 278 K HA 0.200 4.521 4.320 0.001 0.000 0.207 278 K C 1.450 178.022 176.600 -0.048 0.000 1.045 278 K CA 0.513 56.775 56.287 -0.043 0.000 0.937 278 K CB -0.616 31.861 32.500 -0.038 0.000 0.720 278 K HN 0.431 nan 8.250 nan 0.000 0.438 282 V N -2.128 117.791 119.914 0.007 0.000 2.555 282 V HA 0.607 4.728 4.120 0.001 0.000 0.302 282 V C -0.380 175.722 176.094 0.013 0.000 1.038 282 V CA -0.551 61.761 62.300 0.020 0.000 0.887 282 V CB 2.115 33.964 31.823 0.042 0.000 0.991 282 V HN 0.150 nan 8.190 nan 0.000 0.434 283 D N 4.751 125.161 120.400 0.016 0.000 2.453 283 D HA 0.668 5.308 4.640 0.001 0.000 0.223 283 D C 0.155 176.465 176.300 0.017 0.000 1.183 283 D CA 0.875 54.882 54.000 0.013 0.000 0.933 283 D CB 1.063 41.870 40.800 0.012 0.000 1.038 283 D HN 1.297 nan 8.370 nan 0.000 0.513 284 A N 2.335 125.164 122.820 0.016 0.000 2.449 284 A HA 0.143 4.464 4.320 0.001 0.000 0.304 284 A C -0.196 177.397 177.584 0.016 0.000 1.004 284 A CA -0.586 51.464 52.037 0.021 0.000 0.871 284 A CB 0.655 19.675 19.000 0.033 0.000 1.092 284 A HN 0.192 nan 8.150 nan 0.000 0.364 285 Q N 0.072 119.881 119.800 0.015 0.000 2.219 285 Q HA 0.403 4.743 4.340 0.001 0.000 0.209 285 Q C 0.290 176.300 176.000 0.017 0.000 0.854 285 Q CA 0.762 56.571 55.803 0.009 0.000 0.960 285 Q CB 0.602 29.343 28.738 0.006 0.000 1.116 285 Q HN 0.612 nan 8.270 nan 0.000 0.500 286 R N -1.759 118.758 120.500 0.030 0.000 2.643 286 R HA 0.717 5.058 4.340 0.001 0.000 0.269 286 R C -0.964 175.371 176.300 0.059 0.000 1.037 286 R CA 0.040 56.165 56.100 0.042 0.000 0.894 286 R CB 1.835 32.157 30.300 0.036 0.000 1.238 286 R HN 0.169 nan 8.270 nan 0.000 0.459 287 G N 0.539 109.388 108.800 0.082 0.000 2.362 287 G HA2 0.384 4.344 3.960 0.001 0.000 0.288 287 G HA3 0.384 4.344 3.960 0.001 0.000 0.288 287 G C -1.879 173.121 174.900 0.168 0.000 1.305 287 G CA -0.370 44.793 45.100 0.104 0.000 0.910 287 G HN 0.670 nan 8.290 nan 0.000 0.518 288 A N -0.356 122.584 122.820 0.199 0.000 2.260 288 A HA 0.731 5.051 4.320 0.001 0.000 0.314 288 A C -0.764 176.988 177.584 0.279 0.000 1.257 288 A CA -0.423 51.821 52.037 0.345 0.000 0.871 288 A CB 0.563 19.807 19.000 0.406 0.000 1.166 288 A HN 1.737 nan 8.150 nan 0.000 0.522 289 F N 3.915 123.915 119.950 0.084 0.000 2.411 289 F HA 0.492 5.019 4.527 0.001 0.000 0.350 289 F C -0.129 175.673 175.800 0.003 0.000 1.114 289 F CA -0.452 57.557 58.000 0.014 0.000 1.135 289 F CB 1.193 40.169 39.000 -0.040 0.000 1.120 289 F HN 0.299 nan 8.300 nan 0.000 0.495 290 V N 6.967 126.464 119.914 -0.696 0.000 2.372 290 V HA 0.022 4.142 4.120 0.001 0.000 0.261 290 V C 0.880 176.444 176.094 -0.883 0.000 1.055 290 V CA 0.451 62.417 62.300 -0.557 0.000 0.930 290 V CB 0.479 32.113 31.823 -0.315 0.000 1.031 290 V HN 0.997 nan 8.190 nan 0.000 0.479 291 S N 4.127 119.535 115.700 -0.486 0.000 2.395 291 S HA 0.001 4.472 4.470 0.001 0.000 0.225 291 S C 0.606 175.111 174.600 -0.157 0.000 1.027 291 S CA 1.128 59.184 58.200 -0.239 0.000 0.965 291 S CB 0.058 63.223 63.200 -0.058 0.000 0.812 291 S HN 0.954 nan 8.310 nan 0.000 0.482 292 Q N -0.441 119.276 119.800 -0.138 0.000 2.736 292 Q HA 0.471 4.811 4.340 0.001 0.000 0.273 292 Q C -1.319 174.645 176.000 -0.061 0.000 0.948 292 Q CA -0.993 54.759 55.803 -0.085 0.000 0.854 292 Q CB 1.333 30.042 28.738 -0.049 0.000 1.569 292 Q HN 0.206 nan 8.270 nan 0.000 0.405 293 V N 0.139 120.024 119.914 -0.049 0.000 2.547 293 V HA 0.685 4.806 4.120 0.001 0.000 0.299 293 V C -0.428 175.653 176.094 -0.021 0.000 1.040 293 V CA -0.882 61.399 62.300 -0.032 0.000 0.913 293 V CB 1.173 32.976 31.823 -0.033 0.000 0.992 293 V HN 0.809 nan 8.190 nan 0.000 0.449 294 L N 5.102 126.317 121.223 -0.014 0.000 2.417 294 L HA 0.469 4.810 4.340 0.001 0.000 0.268 294 L C -2.165 174.698 176.870 -0.012 0.000 1.158 294 L CA -1.595 53.238 54.840 -0.011 0.000 0.819 294 L CB 0.749 42.804 42.059 -0.006 0.000 1.112 294 L HN 0.470 nan 8.230 nan 0.000 0.458 295 P HA 0.166 nan 4.420 nan 0.000 0.280 295 P C -0.622 176.672 177.300 -0.010 0.000 1.244 295 P CA -0.246 62.848 63.100 -0.011 0.000 0.784 295 P CB 0.439 32.133 31.700 -0.010 0.000 0.913 296 N N -1.116 117.578 118.700 -0.010 0.000 2.754 296 N HA -0.136 4.605 4.740 0.001 0.000 0.248 296 N C -0.408 175.096 175.510 -0.011 0.000 1.093 296 N CA 0.836 53.880 53.050 -0.010 0.000 0.699 296 N CB -1.225 37.256 38.487 -0.010 0.000 1.016 296 N HN 0.577 nan 8.380 nan 0.000 0.552 297 S N -2.814 112.879 115.700 -0.012 0.000 2.704 297 S HA 0.648 5.118 4.470 0.001 0.000 0.305 297 S C 1.326 175.918 174.600 -0.013 0.000 1.107 297 S CA -0.214 57.978 58.200 -0.012 0.000 0.993 297 S CB 1.908 65.102 63.200 -0.010 0.000 1.110 297 S HN 0.076 nan 8.310 nan 0.000 0.534 298 S N 1.215 116.907 115.700 -0.014 0.000 2.359 298 S HA -0.089 4.381 4.470 0.001 0.000 0.224 298 S C 2.252 176.843 174.600 -0.016 0.000 1.035 298 S CA 1.214 59.404 58.200 -0.016 0.000 1.018 298 S CB -1.292 61.898 63.200 -0.018 0.000 0.876 298 S HN 0.975 nan 8.310 nan 0.000 0.448 299 A N 2.455 125.265 122.820 -0.015 0.000 1.859 299 A HA -0.010 4.311 4.320 0.001 0.000 0.217 299 A C 2.453 180.027 177.584 -0.017 0.000 1.198 299 A CA 2.195 54.222 52.037 -0.017 0.000 0.629 299 A CB -1.613 17.378 19.000 -0.016 0.000 0.830 299 A HN 0.588 nan 8.150 nan 0.000 0.446 300 A N 0.186 122.996 122.820 -0.017 0.000 1.873 300 A HA -0.346 3.975 4.320 0.001 0.000 0.219 300 A C 2.052 179.628 177.584 -0.015 0.000 1.269 300 A CA 2.627 54.654 52.037 -0.016 0.000 0.671 300 A CB -0.940 18.051 19.000 -0.014 0.000 0.842 300 A HN 0.616 nan 8.150 nan 0.000 0.460 301 K N -0.468 119.924 120.400 -0.013 0.000 2.127 301 K HA -0.141 4.180 4.320 0.001 0.000 0.208 301 K C 2.095 178.687 176.600 -0.012 0.000 1.047 301 K CA 1.356 57.635 56.287 -0.012 0.000 0.927 301 K CB -0.412 32.081 32.500 -0.012 0.000 0.716 301 K HN 0.515 nan 8.250 nan 0.000 0.450 302 A N 0.436 123.248 122.820 -0.014 0.000 2.119 302 A HA 0.130 4.451 4.320 0.001 0.000 0.216 302 A C 1.587 179.163 177.584 -0.013 0.000 1.152 302 A CA 1.109 53.139 52.037 -0.013 0.000 0.708 302 A CB -0.246 18.746 19.000 -0.014 0.000 0.805 302 A HN 0.468 nan 8.150 nan 0.000 0.460 303 G N -1.297 107.494 108.800 -0.014 0.000 2.138 303 G HA2 -0.156 3.804 3.960 0.001 0.000 0.193 303 G HA3 -0.156 3.804 3.960 0.001 0.000 0.193 303 G C 0.008 174.897 174.900 -0.018 0.000 0.998 303 G CA -0.047 45.045 45.100 -0.014 0.000 0.668 303 G HN 0.391 nan 8.290 nan 0.000 0.516 304 I N 1.147 121.705 120.570 -0.021 0.000 2.496 304 I HA 0.297 4.467 4.170 0.001 0.000 0.285 304 I C 0.723 176.818 176.117 -0.036 0.000 1.080 304 I CA 0.113 61.396 61.300 -0.028 0.000 1.404 304 I CB 0.854 38.836 38.000 -0.029 0.000 1.403 304 I HN -0.013 nan 8.210 nan 0.000 0.539 305 K N 4.995 125.369 120.400 -0.043 0.000 2.156 305 K HA 0.694 5.014 4.320 0.001 0.000 0.250 305 K C -0.193 176.355 176.600 -0.087 0.000 0.955 305 K CA -0.839 55.418 56.287 -0.051 0.000 0.855 305 K CB 1.784 34.263 32.500 -0.035 0.000 1.101 305 K HN 0.667 nan 8.250 nan 0.000 0.434 306 A N 0.533 123.296 122.820 -0.096 0.000 2.475 306 A HA 0.343 4.663 4.320 0.001 0.000 0.239 306 A C 1.126 178.607 177.584 -0.172 0.000 1.087 306 A CA 0.845 52.786 52.037 -0.159 0.000 0.779 306 A CB -0.830 18.103 19.000 -0.111 0.000 1.036 306 A HN 0.970 nan 8.150 nan 0.000 0.506 307 G N 0.447 109.050 108.800 -0.330 0.000 2.258 307 G HA2 -0.196 3.764 3.960 0.001 0.000 0.274 307 G HA3 -0.196 3.764 3.960 0.001 0.000 0.274 307 G C -0.222 174.606 174.900 -0.121 0.000 1.021 307 G CA 0.713 45.696 45.100 -0.195 0.000 0.798 307 G HN 0.914 nan 8.290 nan 0.000 0.507 308 D N -1.162 119.102 120.400 -0.227 0.000 2.277 308 D HA 0.620 5.260 4.640 0.001 0.000 0.250 308 D C 0.210 176.471 176.300 -0.065 0.000 1.032 308 D CA -0.330 53.615 54.000 -0.093 0.000 0.947 308 D CB 1.879 42.633 40.800 -0.077 0.000 1.159 308 D HN 0.073 nan 8.370 nan 0.000 0.460 309 V N 2.239 122.176 119.914 0.037 0.000 2.448 309 V HA 0.354 4.475 4.120 0.001 0.000 0.295 309 V C 0.018 176.147 176.094 0.058 0.000 1.025 309 V CA -0.723 61.630 62.300 0.087 0.000 0.859 309 V CB 1.409 33.317 31.823 0.141 0.000 0.988 309 V HN 0.389 nan 8.190 nan 0.000 0.431 310 I N 4.739 125.348 120.570 0.065 0.000 2.325 310 I HA 0.279 4.449 4.170 0.001 0.000 0.291 310 I C 1.300 177.447 176.117 0.050 0.000 1.019 310 I CA 0.025 61.352 61.300 0.045 0.000 1.302 310 I CB 1.720 39.742 38.000 0.038 0.000 1.401 310 I HN 0.827 nan 8.210 nan 0.000 0.485 311 T N -0.013 114.561 114.554 0.033 0.000 2.969 311 T HA 0.138 4.489 4.350 0.001 0.000 0.250 311 T C 0.508 175.219 174.700 0.019 0.000 1.021 311 T CA -0.003 62.116 62.100 0.031 0.000 1.003 311 T CB 0.277 69.162 68.868 0.029 0.000 1.040 311 T HN 0.581 nan 8.240 nan 0.000 0.492 312 S N 0.865 116.571 115.700 0.010 0.000 2.536 312 S HA 0.696 5.167 4.470 0.001 0.000 0.271 312 S C -1.594 173.002 174.600 -0.006 0.000 1.134 312 S CA -1.009 57.192 58.200 0.002 0.000 0.897 312 S CB 2.134 65.336 63.200 0.003 0.000 1.094 312 S HN 0.355 nan 8.310 nan 0.000 0.473 313 L N 2.847 124.063 121.223 -0.012 0.000 2.322 313 L HA 0.650 4.990 4.340 0.001 0.000 0.281 313 L C -0.087 176.773 176.870 -0.016 0.000 1.014 313 L CA 0.262 55.090 54.840 -0.019 0.000 0.815 313 L CB 0.591 42.632 42.059 -0.030 0.000 1.247 313 L HN 0.898 nan 8.230 nan 0.000 0.421 314 N N 4.551 123.242 118.700 -0.015 0.000 2.698 314 N HA -0.230 4.511 4.740 0.001 0.000 0.258 314 N C 1.072 176.577 175.510 -0.009 0.000 0.978 314 N CA 1.340 54.382 53.050 -0.013 0.000 0.777 314 N CB -1.000 37.477 38.487 -0.016 0.000 0.907 314 N HN 1.236 nan 8.380 nan 0.000 0.543 315 G N -1.364 107.432 108.800 -0.007 0.000 2.363 315 G HA2 -0.366 3.594 3.960 0.001 0.000 0.238 315 G HA3 -0.366 3.594 3.960 0.001 0.000 0.238 315 G C 0.039 174.938 174.900 -0.003 0.000 1.062 315 G CA 0.624 45.721 45.100 -0.004 0.000 0.629 315 G HN 0.369 nan 8.290 nan 0.000 0.514 316 K N 2.413 122.810 120.400 -0.005 0.000 2.349 316 K HA 0.420 4.741 4.320 0.001 0.000 0.289 316 K C -2.292 174.307 176.600 -0.002 0.000 1.064 316 K CA -1.949 54.336 56.287 -0.004 0.000 0.947 316 K CB 0.875 33.371 32.500 -0.006 0.000 1.007 316 K HN 0.217 nan 8.250 nan 0.000 0.478 317 P HA 0.033 nan 4.420 nan 0.000 0.267 317 P C -0.088 177.216 177.300 0.006 0.000 1.201 317 P CA 0.256 63.360 63.100 0.006 0.000 0.775 317 P CB 0.478 32.183 31.700 0.009 0.000 0.854 318 I N 1.857 122.433 120.570 0.011 0.000 2.359 318 I HA 0.052 4.222 4.170 0.001 0.000 0.284 318 I C 1.681 177.811 176.117 0.021 0.000 1.018 318 I CA 0.017 61.323 61.300 0.009 0.000 1.173 318 I CB 1.159 39.161 38.000 0.004 0.000 1.326 318 I HN 0.411 nan 8.210 nan 0.000 0.462 319 S N 5.012 120.723 115.700 0.018 0.000 2.393 319 S HA -0.184 4.287 4.470 0.001 0.000 0.235 319 S C 0.817 175.441 174.600 0.040 0.000 1.061 319 S CA 2.096 60.312 58.200 0.027 0.000 1.129 319 S CB 0.087 63.301 63.200 0.023 0.000 1.011 319 S HN 0.853 nan 8.310 nan 0.000 0.436 320 S N -2.108 113.619 115.700 0.044 0.000 2.683 320 S HA 0.480 4.950 4.470 0.001 0.000 0.269 320 S C 0.039 174.700 174.600 0.101 0.000 1.165 320 S CA -0.108 58.141 58.200 0.083 0.000 0.840 320 S CB -0.015 63.233 63.200 0.080 0.000 1.169 320 S HN 0.244 nan 8.310 nan 0.000 0.490 321 F N 1.787 121.743 119.950 0.010 0.000 2.113 321 F HA 0.198 4.725 4.527 0.001 0.000 0.297 321 F C 2.654 178.446 175.800 -0.013 0.000 1.103 321 F CA 2.166 60.168 58.000 0.004 0.000 1.248 321 F CB -0.916 38.091 39.000 0.011 0.000 0.999 321 F HN 0.817 nan 8.300 nan 0.000 0.475 322 A N 0.597 123.472 122.820 0.092 0.000 1.873 322 A HA -0.204 4.116 4.320 0.001 0.000 0.218 322 A C 2.437 179.962 177.584 -0.099 0.000 1.193 322 A CA 2.320 54.346 52.037 -0.020 0.000 0.629 322 A CB -1.693 17.317 19.000 0.016 0.000 0.826 322 A HN 0.525 nan 8.150 nan 0.000 0.447 323 A N -0.649 122.133 122.820 -0.064 0.000 1.883 323 A HA -0.093 4.227 4.320 0.001 0.000 0.217 323 A C 2.177 179.699 177.584 -0.102 0.000 1.186 323 A CA 1.939 53.936 52.037 -0.067 0.000 0.624 323 A CB -0.715 18.265 19.000 -0.033 0.000 0.822 323 A HN 0.807 nan 8.150 nan 0.000 0.444 324 L N -0.309 120.818 121.223 -0.159 0.000 1.970 324 L HA -0.155 4.185 4.340 0.001 0.000 0.212 324 L C 2.424 179.154 176.870 -0.233 0.000 1.071 324 L CA 2.585 57.301 54.840 -0.207 0.000 0.751 324 L CB -0.808 41.073 42.059 -0.297 0.000 0.889 324 L HN 0.454 nan 8.230 nan 0.000 0.432 325 R N -0.656 119.623 120.500 -0.369 0.000 2.112 325 R HA -0.258 4.083 4.340 0.001 0.000 0.242 325 R C 2.195 178.518 176.300 0.038 0.000 1.137 325 R CA 2.036 57.993 56.100 -0.238 0.000 0.944 325 R CB -0.637 29.475 30.300 -0.315 0.000 0.857 325 R HN 0.600 nan 8.270 nan 0.000 0.435 326 A N 0.043 122.881 122.820 0.030 0.000 1.877 326 A HA -0.242 4.078 4.320 0.001 0.000 0.216 326 A C 2.055 179.641 177.584 0.003 0.000 1.186 326 A CA 1.612 53.716 52.037 0.110 0.000 0.620 326 A CB -0.607 18.390 19.000 -0.006 0.000 0.822 326 A HN 0.401 nan 8.150 nan 0.000 0.443 327 Q N -0.450 119.325 119.800 -0.042 0.000 1.927 327 Q HA -0.177 4.164 4.340 0.001 0.000 0.210 327 Q C 2.358 178.317 176.000 -0.068 0.000 1.001 327 Q CA 2.746 58.513 55.803 -0.059 0.000 0.862 327 Q CB -0.810 27.892 28.738 -0.060 0.000 0.934 327 Q HN 0.746 nan 8.270 nan 0.000 0.420 328 V N -1.692 118.184 119.914 -0.063 0.000 2.490 328 V HA -0.065 4.056 4.120 0.001 0.000 0.250 328 V C 1.874 177.922 176.094 -0.077 0.000 1.061 328 V CA 2.254 64.516 62.300 -0.064 0.000 1.064 328 V CB -1.480 30.308 31.823 -0.059 0.000 0.670 328 V HN 0.426 nan 8.190 nan 0.000 0.461 329 G N 0.816 109.589 108.800 -0.046 0.000 2.564 329 G HA2 -0.047 3.913 3.960 0.001 0.000 0.216 329 G HA3 -0.047 3.913 3.960 0.001 0.000 0.216 329 G C 0.802 175.434 174.900 -0.447 0.000 1.124 329 G CA 1.403 46.388 45.100 -0.193 0.000 0.764 329 G HN 0.932 nan 8.290 nan 0.000 0.550 333 V N 1.080 120.938 119.914 -0.093 0.000 2.843 333 V HA 0.311 4.431 4.120 0.001 0.000 0.305 333 V C 1.758 177.815 176.094 -0.061 0.000 1.120 333 V CA 2.048 64.302 62.300 -0.077 0.000 1.254 333 V CB 0.132 31.903 31.823 -0.087 0.000 0.901 333 V HN 1.284 nan 8.190 nan 0.000 0.503 334 G N 3.308 112.079 108.800 -0.047 0.000 2.194 334 G HA2 -0.246 3.715 3.960 0.001 0.000 0.236 334 G HA3 -0.246 3.715 3.960 0.001 0.000 0.236 334 G C 0.358 175.240 174.900 -0.030 0.000 0.987 334 G CA 0.095 45.174 45.100 -0.036 0.000 0.635 334 G HN 0.821 nan 8.290 nan 0.000 0.520 335 S N 1.056 116.735 115.700 -0.035 0.000 2.549 335 S HA 0.391 4.861 4.470 0.001 0.000 0.286 335 S C 0.405 174.989 174.600 -0.027 0.000 1.314 335 S CA 0.301 58.482 58.200 -0.031 0.000 1.062 335 S CB 0.991 64.169 63.200 -0.037 0.000 0.865 335 S HN 0.465 nan 8.310 nan 0.000 0.498 336 K N 2.408 122.794 120.400 -0.022 0.000 2.240 336 K HA 0.508 4.828 4.320 0.001 0.000 0.271 336 K C -0.616 175.972 176.600 -0.020 0.000 1.018 336 K CA -0.592 55.683 56.287 -0.020 0.000 0.874 336 K CB 0.683 33.174 32.500 -0.015 0.000 1.098 336 K HN 0.400 nan 8.250 nan 0.000 0.458 337 L N -0.589 120.622 121.223 -0.021 0.000 2.277 337 L HA 0.726 5.067 4.340 0.001 0.000 0.254 337 L C -0.381 176.478 176.870 -0.018 0.000 1.044 337 L CA -0.711 54.117 54.840 -0.021 0.000 0.842 337 L CB 1.628 43.671 42.059 -0.027 0.000 1.422 337 L HN 0.567 nan 8.230 nan 0.000 0.422 338 T N -1.001 113.543 114.554 -0.017 0.000 2.916 338 T HA 0.759 5.109 4.350 0.001 0.000 0.298 338 T C -0.941 173.750 174.700 -0.014 0.000 1.031 338 T CA -0.511 61.581 62.100 -0.014 0.000 0.993 338 T CB 1.032 69.893 68.868 -0.011 0.000 1.045 338 T HN 0.735 nan 8.240 nan 0.000 0.454 339 L N 2.711 123.927 121.223 -0.013 0.000 2.329 339 L HA 0.707 5.048 4.340 0.001 0.000 0.279 339 L C 0.920 177.787 176.870 -0.006 0.000 1.014 339 L CA -1.132 53.700 54.840 -0.012 0.000 0.814 339 L CB 1.833 43.883 42.059 -0.014 0.000 1.257 339 L HN 1.034 nan 8.230 nan 0.000 0.424 340 G N 4.506 113.304 108.800 -0.003 0.000 2.338 340 G HA2 0.495 4.456 3.960 0.001 0.000 0.295 340 G HA3 0.495 4.456 3.960 0.001 0.000 0.295 340 G C -0.590 174.314 174.900 0.007 0.000 1.132 340 G CA -0.272 44.830 45.100 0.002 0.000 0.922 340 G HN 0.351 nan 8.290 nan 0.000 0.427 341 L N 1.873 123.100 121.223 0.007 0.000 2.319 341 L HA 0.624 4.964 4.340 0.001 0.000 0.267 341 L C -0.906 175.973 176.870 0.014 0.000 1.011 341 L CA -1.122 53.723 54.840 0.009 0.000 0.818 341 L CB 2.364 44.423 42.059 0.001 0.000 1.316 341 L HN 0.368 nan 8.230 nan 0.000 0.432 342 L N 3.256 124.492 121.223 0.021 0.000 2.529 342 L HA 0.373 4.714 4.340 0.001 0.000 0.258 342 L C -0.620 176.269 176.870 0.030 0.000 1.032 342 L CA -0.204 54.653 54.840 0.027 0.000 0.899 342 L CB 0.790 42.871 42.059 0.037 0.000 1.174 342 L HN 0.577 nan 8.230 nan 0.000 0.458 343 R N 1.855 122.368 120.500 0.021 0.000 2.445 343 R HA 0.581 4.921 4.340 0.001 0.000 0.308 343 R C -0.938 175.376 176.300 0.023 0.000 0.961 343 R CA -0.628 55.485 56.100 0.022 0.000 0.862 343 R CB 1.164 31.469 30.300 0.009 0.000 1.144 343 R HN 0.439 nan 8.270 nan 0.000 0.447 344 D N 3.001 123.419 120.400 0.030 0.000 2.980 344 D HA -0.199 4.441 4.640 0.001 0.000 0.218 344 D C 1.064 177.376 176.300 0.022 0.000 1.225 344 D CA 1.983 55.998 54.000 0.026 0.000 0.804 344 D CB -0.809 40.004 40.800 0.020 0.000 0.906 344 D HN 1.104 nan 8.370 nan 0.000 0.396 345 G N 1.019 109.833 108.800 0.025 0.000 2.249 345 G HA2 -0.400 3.560 3.960 0.001 0.000 0.269 345 G HA3 -0.400 3.560 3.960 0.001 0.000 0.269 345 G C 0.484 175.394 174.900 0.017 0.000 0.979 345 G CA 1.277 46.389 45.100 0.020 0.000 0.644 345 G HN 0.634 nan 8.290 nan 0.000 0.546 346 K N 0.563 120.972 120.400 0.016 0.000 2.185 346 K HA 0.415 4.735 4.320 0.001 0.000 0.269 346 K C 0.296 176.904 176.600 0.012 0.000 0.987 346 K CA -0.785 55.510 56.287 0.012 0.000 0.865 346 K CB 0.561 33.067 32.500 0.010 0.000 1.090 346 K HN 0.045 nan 8.250 nan 0.000 0.450 347 Q N 2.329 122.136 119.800 0.011 0.000 2.337 347 Q HA 0.150 4.490 4.340 0.001 0.000 0.270 347 Q C -0.823 175.181 176.000 0.007 0.000 1.002 347 Q CA 0.084 55.893 55.803 0.010 0.000 0.888 347 Q CB 1.351 30.094 28.738 0.009 0.000 1.222 347 Q HN 0.416 nan 8.270 nan 0.000 0.400 348 V N 3.271 123.189 119.914 0.006 0.000 2.876 348 V HA 0.438 4.559 4.120 0.001 0.000 0.312 348 V C -0.624 175.471 176.094 0.001 0.000 1.085 348 V CA -1.020 61.282 62.300 0.003 0.000 0.945 348 V CB 2.504 34.328 31.823 0.001 0.000 1.017 348 V HN 0.661 nan 8.190 nan 0.000 0.428 349 N N 1.281 119.980 118.700 -0.001 0.000 2.399 349 N HA 0.693 5.434 4.740 0.001 0.000 0.284 349 N C -1.381 174.126 175.510 -0.005 0.000 1.025 349 N CA -0.146 52.903 53.050 -0.003 0.000 0.885 349 N CB 2.034 40.520 38.487 -0.002 0.000 1.339 349 N HN 0.532 nan 8.380 nan 0.000 0.487 350 V N 2.759 122.669 119.914 -0.007 0.000 2.789 350 V HA 0.537 4.658 4.120 0.001 0.000 0.311 350 V C -1.210 174.877 176.094 -0.010 0.000 1.073 350 V CA -0.754 61.541 62.300 -0.009 0.000 0.921 350 V CB 1.927 33.744 31.823 -0.010 0.000 1.009 350 V HN 0.568 nan 8.190 nan 0.000 0.426 351 N N 5.811 124.505 118.700 -0.010 0.000 2.419 351 N HA 0.594 5.334 4.740 0.001 0.000 0.277 351 N C -1.000 174.502 175.510 -0.013 0.000 1.006 351 N CA -0.131 52.912 53.050 -0.012 0.000 0.923 351 N CB 1.889 40.370 38.487 -0.010 0.000 1.140 351 N HN 0.603 nan 8.380 nan 0.000 0.488 352 L N 0.712 121.925 121.223 -0.016 0.000 2.333 352 L HA 0.478 4.818 4.340 0.001 0.000 0.263 352 L C -0.112 176.746 176.870 -0.019 0.000 1.014 352 L CA -0.725 54.104 54.840 -0.018 0.000 0.820 352 L CB 2.455 44.502 42.059 -0.020 0.000 1.352 352 L HN 0.453 nan 8.230 nan 0.000 0.421 353 E N 2.242 122.430 120.200 -0.020 0.000 2.220 353 E HA 0.321 4.671 4.350 0.001 0.000 0.256 353 E C -1.131 175.454 176.600 -0.025 0.000 0.881 353 E CA -0.608 55.779 56.400 -0.022 0.000 0.766 353 E CB 1.477 31.166 29.700 -0.019 0.000 1.187 353 E HN 0.480 nan 8.360 nan 0.000 0.419 354 L N 3.930 125.135 121.223 -0.029 0.000 2.578 354 L HA -0.056 4.284 4.340 0.001 0.000 0.279 354 L C 0.381 177.231 176.870 -0.034 0.000 1.227 354 L CA 1.096 55.916 54.840 -0.034 0.000 0.900 354 L CB 0.432 42.467 42.059 -0.041 0.000 1.144 354 L HN 0.726 nan 8.230 nan 0.000 0.496 355 Q N 2.361 122.142 119.800 -0.032 0.000 2.962 355 Q HA 0.332 4.673 4.340 0.001 0.000 0.282 355 Q C -0.348 175.631 176.000 -0.035 0.000 1.058 355 Q CA -0.905 54.880 55.803 -0.031 0.000 0.854 355 Q CB 1.530 30.254 28.738 -0.024 0.000 1.441 355 Q HN 0.576 nan 8.270 nan 0.000 0.497 356 Q N 0.180 119.961 119.800 -0.033 0.000 2.785 356 Q HA 0.142 4.483 4.340 0.001 0.000 0.311 356 Q C -0.134 175.848 176.000 -0.030 0.000 1.199 356 Q CA 0.422 56.203 55.803 -0.036 0.000 1.204 356 Q CB 0.087 28.806 28.738 -0.032 0.000 2.328 356 Q HN 0.468 nan 8.270 nan 0.000 0.624 357 S N -2.177 113.507 115.700 -0.026 0.000 2.692 357 S HA 0.081 4.551 4.470 0.001 0.000 0.266 357 S C -1.484 173.107 174.600 -0.016 0.000 1.012 357 S CA -0.075 58.114 58.200 -0.017 0.000 0.903 357 S CB 0.131 63.322 63.200 -0.015 0.000 1.164 357 S HN 0.594 nan 8.310 nan 0.000 0.472 358 S N 1.083 116.779 115.700 -0.007 0.000 2.843 358 S HA 0.253 4.723 4.470 0.001 0.000 0.249 358 S C 0.175 174.775 174.600 -0.001 0.000 1.047 358 S CA -0.304 57.892 58.200 -0.006 0.000 1.042 358 S CB -0.236 62.962 63.200 -0.003 0.000 0.936 358 S HN 0.831 nan 8.310 nan 0.000 0.531 359 Q N 1.364 121.164 119.800 0.000 0.000 2.308 359 Q HA 0.068 4.408 4.340 0.001 0.000 0.313 359 Q C -1.025 174.978 176.000 0.004 0.000 1.075 359 Q CA 0.204 56.014 55.803 0.011 0.000 0.995 359 Q CB -0.227 28.511 28.738 -0.000 0.000 1.107 359 Q HN 0.165 nan 8.270 nan 0.000 0.380 360 N N 3.603 122.312 118.700 0.015 0.000 2.439 360 N HA 0.116 4.856 4.740 0.001 0.000 0.243 360 N C -1.107 174.407 175.510 0.008 0.000 1.088 360 N CA -0.215 52.839 53.050 0.008 0.000 0.940 360 N CB 1.015 39.508 38.487 0.009 0.000 1.180 360 N HN 0.581 nan 8.380 nan 0.000 0.505 361 Q N -0.923 118.874 119.800 -0.006 0.000 2.683 361 Q HA 0.590 4.930 4.340 0.001 0.000 0.302 361 Q C -0.675 175.311 176.000 -0.024 0.000 1.042 361 Q CA -1.166 54.630 55.803 -0.012 0.000 0.773 361 Q CB 0.387 29.113 28.738 -0.020 0.000 1.508 361 Q HN 0.053 nan 8.270 nan 0.000 0.459 362 V N 0.762 120.659 119.914 -0.028 0.000 5.893 362 V HA -0.242 3.878 4.120 0.001 0.000 0.189 362 V C -0.143 175.916 176.094 -0.058 0.000 0.728 362 V CA 1.178 63.452 62.300 -0.044 0.000 0.658 362 V CB -1.743 30.048 31.823 -0.054 0.000 0.684 362 V HN 0.822 nan 8.190 nan 0.000 0.399 363 D N 3.549 123.919 120.400 -0.050 0.000 2.360 363 D HA 0.359 5.000 4.640 0.001 0.000 0.242 363 D C 1.467 177.699 176.300 -0.113 0.000 1.184 363 D CA 0.517 54.482 54.000 -0.057 0.000 0.930 363 D CB 1.314 42.098 40.800 -0.027 0.000 1.161 363 D HN 0.662 nan 8.370 nan 0.000 0.447 364 S N 0.026 115.648 115.700 -0.131 0.000 2.440 364 S HA -0.218 4.252 4.470 0.001 0.000 0.238 364 S C 1.800 176.263 174.600 -0.227 0.000 1.010 364 S CA 1.383 59.423 58.200 -0.267 0.000 0.972 364 S CB -0.586 62.526 63.200 -0.147 0.000 0.774 364 S HN 0.458 nan 8.310 nan 0.000 0.501 365 S N 2.586 118.247 115.700 -0.066 0.000 2.387 365 S HA -0.096 4.375 4.470 0.001 0.000 0.226 365 S C 2.039 176.643 174.600 0.008 0.000 1.026 365 S CA 0.934 59.144 58.200 0.016 0.000 0.972 365 S CB -1.129 62.093 63.200 0.037 0.000 0.814 365 S HN 0.784 nan 8.310 nan 0.000 0.477 366 S N 1.834 117.516 115.700 -0.031 0.000 2.474 366 S HA 0.135 4.605 4.470 0.001 0.000 0.235 366 S C 1.625 176.212 174.600 -0.022 0.000 0.997 366 S CA 0.904 59.096 58.200 -0.013 0.000 0.949 366 S CB -0.768 62.419 63.200 -0.021 0.000 0.766 366 S HN 0.683 nan 8.310 nan 0.000 0.517 367 I N -1.653 118.861 120.570 -0.092 0.000 4.032 367 I HA 0.277 4.448 4.170 0.001 0.000 0.313 367 I C 1.390 177.572 176.117 0.109 0.000 1.272 367 I CA 0.363 61.613 61.300 -0.083 0.000 1.307 367 I CB -0.053 37.799 38.000 -0.247 0.000 1.155 367 I HN 0.218 nan 8.210 nan 0.000 0.431 368 F N 0.758 120.724 119.950 0.027 0.000 2.731 368 F HA 0.194 4.722 4.527 0.001 0.000 0.298 368 F C 0.407 176.223 175.800 0.027 0.000 1.106 368 F CA -0.426 57.590 58.000 0.025 0.000 1.329 368 F CB 0.333 39.347 39.000 0.024 0.000 1.100 368 F HN 0.077 nan 8.300 nan 0.000 0.592 369 N N 1.125 119.947 118.700 0.204 0.000 2.537 369 N HA -0.169 4.571 4.740 0.001 0.000 0.286 369 N C 0.325 175.911 175.510 0.127 0.000 1.245 369 N CA 0.975 54.105 53.050 0.134 0.000 0.704 369 N CB -0.854 37.696 38.487 0.105 0.000 0.910 369 N HN 0.608 nan 8.380 nan 0.000 0.542 370 G N 0.696 109.569 108.800 0.123 0.000 2.201 370 G HA2 -0.237 3.723 3.960 0.001 0.000 0.212 370 G HA3 -0.237 3.723 3.960 0.001 0.000 0.212 370 G C 0.046 175.013 174.900 0.112 0.000 0.994 370 G CA 0.028 45.190 45.100 0.102 0.000 0.644 370 G HN 0.499 nan 8.290 nan 0.000 0.508 371 I N 3.471 124.144 120.570 0.172 0.000 2.224 371 I HA 0.298 4.468 4.170 0.001 0.000 0.293 371 I C 0.791 177.004 176.117 0.160 0.000 1.155 371 I CA -0.779 60.637 61.300 0.193 0.000 1.297 371 I CB 0.088 38.296 38.000 0.346 0.000 1.487 371 I HN 0.242 nan 8.210 nan 0.000 0.564 372 E N 3.377 123.637 120.200 0.100 0.000 2.458 372 E HA 0.415 4.765 4.350 0.001 0.000 0.264 372 E C 0.836 177.480 176.600 0.074 0.000 1.097 372 E CA 0.410 56.853 56.400 0.071 0.000 0.973 372 E CB 0.423 30.155 29.700 0.053 0.000 0.963 372 E HN 0.701 nan 8.360 nan 0.000 0.451 373 G N -0.040 108.789 108.800 0.049 0.000 2.320 373 G HA2 0.303 4.264 3.960 0.001 0.000 0.274 373 G HA3 0.303 4.264 3.960 0.001 0.000 0.274 373 G C -0.922 173.992 174.900 0.023 0.000 1.324 373 G CA -0.629 44.498 45.100 0.045 0.000 0.957 373 G HN 0.732 nan 8.290 nan 0.000 0.481 374 A N -0.231 122.601 122.820 0.021 0.000 2.632 374 A HA 0.424 4.744 4.320 0.001 0.000 0.229 374 A C 0.773 178.345 177.584 -0.019 0.000 1.047 374 A CA 1.502 53.541 52.037 0.004 0.000 0.754 374 A CB -0.263 18.742 19.000 0.009 0.000 0.969 374 A HN 0.714 nan 8.150 nan 0.000 0.509 378 N N 1.363 120.047 118.700 -0.027 0.000 2.221 378 N HA 0.231 4.971 4.740 0.001 0.000 0.239 378 N C -0.331 175.167 175.510 -0.021 0.000 1.328 378 N CA 0.124 53.166 53.050 -0.012 0.000 0.878 378 N CB -0.031 38.452 38.487 -0.006 0.000 1.083 378 N HN 0.765 nan 8.380 nan 0.000 0.471 379 K N -0.543 119.850 120.400 -0.012 0.000 2.565 379 K HA 0.317 4.637 4.320 0.001 0.000 0.251 379 K C 0.211 176.805 176.600 -0.011 0.000 0.956 379 K CA -0.069 56.209 56.287 -0.016 0.000 0.809 379 K CB 0.930 33.424 32.500 -0.009 0.000 1.267 379 K HN 0.678 nan 8.250 nan 0.000 0.438 380 G N 3.848 112.636 108.800 -0.021 0.000 2.602 380 G HA2 -0.373 3.587 3.960 0.001 0.000 0.306 380 G HA3 -0.373 3.587 3.960 0.001 0.000 0.306 380 G C 0.161 175.058 174.900 -0.004 0.000 1.301 380 G CA 0.570 45.660 45.100 -0.016 0.000 0.974 380 G HN 0.700 nan 8.290 nan 0.000 0.547 381 K N 0.025 120.433 120.400 0.014 0.000 2.633 381 K HA 0.098 4.419 4.320 0.001 0.000 0.283 381 K C 0.184 176.822 176.600 0.062 0.000 1.081 381 K CA 0.320 56.633 56.287 0.045 0.000 0.923 381 K CB -0.196 32.327 32.500 0.038 0.000 1.110 381 K HN 0.412 nan 8.250 nan 0.000 0.480 382 D N 2.027 122.470 120.400 0.073 0.000 2.597 382 D HA -0.008 4.632 4.640 0.001 0.000 0.228 382 D C 0.342 176.665 176.300 0.039 0.000 1.120 382 D CA 0.482 54.523 54.000 0.068 0.000 1.083 382 D CB 0.275 41.108 40.800 0.055 0.000 1.116 382 D HN 0.226 nan 8.370 nan 0.000 0.487 383 Q N 0.132 119.952 119.800 0.032 0.000 2.282 383 Q HA 0.286 4.627 4.340 0.001 0.000 0.206 383 Q C 1.083 177.092 176.000 0.014 0.000 0.878 383 Q CA -0.120 55.694 55.803 0.018 0.000 0.944 383 Q CB 1.186 29.930 28.738 0.010 0.000 1.100 383 Q HN 0.492 nan 8.270 nan 0.000 0.509 384 G N -0.293 108.519 108.800 0.021 0.000 2.462 384 G HA2 -0.135 3.825 3.960 0.001 0.000 0.685 384 G HA3 -0.135 3.825 3.960 0.001 0.000 0.685 384 G C -1.140 173.768 174.900 0.014 0.000 1.295 384 G CA -0.714 44.396 45.100 0.017 0.000 0.941 384 G HN -0.045 nan 8.290 nan 0.000 0.554 385 V N 0.195 120.116 119.914 0.011 0.000 2.461 385 V HA 0.510 4.630 4.120 0.001 0.000 0.275 385 V C 0.813 176.904 176.094 -0.006 0.000 1.047 385 V CA -0.547 61.753 62.300 0.000 0.000 0.955 385 V CB 1.271 33.091 31.823 -0.004 0.000 0.988 385 V HN 0.793 nan 8.190 nan 0.000 0.471 386 V N 5.716 125.622 119.914 -0.013 0.000 2.472 386 V HA 0.322 4.442 4.120 0.001 0.000 0.290 386 V C 0.102 176.185 176.094 -0.019 0.000 1.037 386 V CA -0.533 61.758 62.300 -0.014 0.000 0.908 386 V CB 1.992 33.806 31.823 -0.015 0.000 0.985 386 V HN 0.623 nan 8.190 nan 0.000 0.454 387 V N 5.871 125.777 119.914 -0.013 0.000 2.408 387 V HA 0.241 4.362 4.120 0.001 0.000 0.267 387 V C 1.036 177.123 176.094 -0.012 0.000 1.047 387 V CA -0.048 62.243 62.300 -0.014 0.000 0.937 387 V CB 0.898 32.722 31.823 0.001 0.000 0.999 387 V HN 0.987 nan 8.190 nan 0.000 0.472 388 N N 5.251 123.941 118.700 -0.018 0.000 2.051 388 N HA 0.010 4.751 4.740 0.001 0.000 0.192 388 N C 0.303 175.808 175.510 -0.008 0.000 1.049 388 N CA 1.275 54.316 53.050 -0.015 0.000 0.845 388 N CB -0.073 38.403 38.487 -0.018 0.000 1.031 388 N HN 0.698 nan 8.380 nan 0.000 0.425 389 N N -0.232 118.464 118.700 -0.006 0.000 2.655 389 N HA 0.126 4.866 4.740 0.001 0.000 0.277 389 N C -1.531 173.981 175.510 0.003 0.000 1.177 389 N CA -0.323 52.726 53.050 -0.001 0.000 0.882 389 N CB 1.437 39.922 38.487 -0.002 0.000 1.481 389 N HN -0.030 nan 8.380 nan 0.000 0.547 390 V N 1.225 121.144 119.914 0.008 0.000 2.686 390 V HA 0.482 4.603 4.120 0.001 0.000 0.295 390 V C 1.168 177.270 176.094 0.014 0.000 1.055 390 V CA -0.154 62.155 62.300 0.015 0.000 1.050 390 V CB 0.979 32.815 31.823 0.020 0.000 0.984 390 V HN 0.358 nan 8.190 nan 0.000 0.482 391 K N 3.020 123.430 120.400 0.017 0.000 2.780 391 K HA 0.387 4.708 4.320 0.001 0.000 0.169 391 K C 1.049 177.658 176.600 0.016 0.000 1.121 391 K CA 1.076 57.373 56.287 0.015 0.000 1.272 391 K CB -0.466 32.044 32.500 0.017 0.000 1.772 391 K HN 0.926 nan 8.250 nan 0.000 0.475 392 T N -1.769 112.795 114.554 0.018 0.000 3.606 392 T HA 0.100 4.450 4.350 0.001 0.000 0.215 392 T C 1.244 175.955 174.700 0.019 0.000 0.899 392 T CA 0.288 62.398 62.100 0.017 0.000 1.057 392 T CB -0.541 68.335 68.868 0.013 0.000 1.109 392 T HN 0.434 nan 8.240 nan 0.000 0.341 393 G N 2.989 111.800 108.800 0.018 0.000 3.026 393 G HA2 0.195 4.155 3.960 0.001 0.000 0.208 393 G HA3 0.195 4.155 3.960 0.001 0.000 0.208 393 G C 0.573 175.488 174.900 0.024 0.000 1.169 393 G CA 0.525 45.636 45.100 0.020 0.000 0.788 393 G HN 0.604 nan 8.290 nan 0.000 0.533 394 T N -0.232 114.338 114.554 0.027 0.000 2.834 394 T HA 0.284 4.634 4.350 0.001 0.000 0.298 394 T C -1.520 173.205 174.700 0.042 0.000 0.966 394 T CA -1.377 60.744 62.100 0.035 0.000 1.141 394 T CB 1.963 70.852 68.868 0.036 0.000 0.905 394 T HN -0.157 nan 8.240 nan 0.000 0.535 395 P HA -0.170 nan 4.420 nan 0.000 0.217 395 P C 1.630 178.966 177.300 0.060 0.000 1.148 395 P CA 1.391 64.520 63.100 0.048 0.000 0.834 395 P CB -0.130 31.601 31.700 0.052 0.000 0.783 396 A N 0.295 123.165 122.820 0.084 0.000 1.845 396 A HA -0.128 4.192 4.320 0.001 0.000 0.215 396 A C 2.346 179.977 177.584 0.079 0.000 1.195 396 A CA 2.237 54.341 52.037 0.111 0.000 0.616 396 A CB -1.657 17.426 19.000 0.139 0.000 0.832 396 A HN 0.204 nan 8.150 nan 0.000 0.443 397 A N -0.848 122.008 122.820 0.059 0.000 2.125 397 A HA -0.154 4.166 4.320 0.001 0.000 0.219 397 A C 1.830 179.435 177.584 0.036 0.000 1.156 397 A CA 1.359 53.422 52.037 0.044 0.000 0.671 397 A CB -0.507 18.514 19.000 0.034 0.000 0.794 397 A HN 0.687 nan 8.150 nan 0.000 0.459 398 Q N -1.619 118.203 119.800 0.036 0.000 2.329 398 Q HA 0.194 4.534 4.340 0.001 0.000 0.208 398 Q C 0.281 176.295 176.000 0.023 0.000 0.934 398 Q CA 0.140 55.959 55.803 0.027 0.000 0.951 398 Q CB 0.105 28.858 28.738 0.025 0.000 1.017 398 Q HN 0.571 nan 8.270 nan 0.000 0.490 399 I N -1.223 119.364 120.570 0.029 0.000 4.102 399 I HA 0.231 4.401 4.170 0.001 0.000 0.325 399 I C 0.616 176.750 176.117 0.029 0.000 1.471 399 I CA 0.279 61.592 61.300 0.021 0.000 1.133 399 I CB 0.908 38.914 38.000 0.010 0.000 1.184 399 I HN 0.160 nan 8.210 nan 0.000 0.451 400 G N 1.093 109.912 108.800 0.032 0.000 2.131 400 G HA2 -0.205 3.755 3.960 0.001 0.000 0.223 400 G HA3 -0.205 3.755 3.960 0.001 0.000 0.223 400 G C 0.203 175.126 174.900 0.039 0.000 0.990 400 G CA -0.062 45.057 45.100 0.032 0.000 0.671 400 G HN 0.256 nan 8.290 nan 0.000 0.521 401 L N 0.954 122.206 121.223 0.049 0.000 2.369 401 L HA 0.375 4.716 4.340 0.001 0.000 0.279 401 L C 0.402 177.296 176.870 0.040 0.000 1.108 401 L CA 0.155 55.029 54.840 0.057 0.000 0.852 401 L CB 0.571 42.682 42.059 0.086 0.000 1.169 401 L HN 0.056 nan 8.230 nan 0.000 0.452 402 K N 5.112 125.531 120.400 0.032 0.000 2.376 402 K HA 0.296 4.617 4.320 0.001 0.000 0.257 402 K C -0.678 175.932 176.600 0.016 0.000 0.939 402 K CA -0.940 55.360 56.287 0.022 0.000 0.809 402 K CB 2.232 34.742 32.500 0.017 0.000 1.121 402 K HN 0.463 nan 8.250 nan 0.000 0.425 403 K N 0.325 120.732 120.400 0.013 0.000 2.561 403 K HA 0.019 4.339 4.320 0.001 0.000 0.280 403 K C 0.811 177.413 176.600 0.003 0.000 0.975 403 K CA 0.746 57.037 56.287 0.007 0.000 1.024 403 K CB -0.056 32.446 32.500 0.004 0.000 0.883 403 K HN 0.853 nan 8.250 nan 0.000 0.496 404 G N 1.332 110.132 108.800 -0.000 0.000 2.194 404 G HA2 -0.201 3.759 3.960 0.001 0.000 0.236 404 G HA3 -0.201 3.759 3.960 0.001 0.000 0.236 404 G C -0.519 174.379 174.900 -0.003 0.000 0.987 404 G CA 0.085 45.184 45.100 -0.003 0.000 0.635 404 G HN 0.731 nan 8.290 nan 0.000 0.520 405 D N 0.186 120.586 120.400 0.000 0.000 2.382 405 D HA 0.456 5.096 4.640 0.001 0.000 0.245 405 D C 0.514 176.812 176.300 -0.003 0.000 1.120 405 D CA 0.292 54.292 54.000 -0.001 0.000 0.890 405 D CB 1.730 42.536 40.800 0.009 0.000 1.201 405 D HN 0.256 nan 8.370 nan 0.000 0.433 406 V N 3.571 123.479 119.914 -0.009 0.000 2.315 406 V HA 0.194 4.314 4.120 0.001 0.000 0.265 406 V C 0.608 176.696 176.094 -0.011 0.000 1.019 406 V CA -0.692 61.602 62.300 -0.010 0.000 0.824 406 V CB 0.168 31.983 31.823 -0.013 0.000 1.072 406 V HN 0.426 nan 8.190 nan 0.000 0.448 407 I N 4.066 124.637 120.570 0.002 0.000 3.022 407 I HA -0.096 4.074 4.170 0.001 0.000 0.290 407 I C 1.167 177.287 176.117 0.004 0.000 1.212 407 I CA 0.695 62.001 61.300 0.010 0.000 1.377 407 I CB 0.221 38.246 38.000 0.041 0.000 1.417 407 I HN 0.546 nan 8.210 nan 0.000 0.540 408 I N 5.208 125.770 120.570 -0.014 0.000 4.057 408 I HA 0.385 4.556 4.170 0.001 0.000 0.334 408 I C 0.732 176.850 176.117 0.001 0.000 1.308 408 I CA 0.284 61.577 61.300 -0.011 0.000 1.125 408 I CB 0.363 38.347 38.000 -0.027 0.000 1.034 408 I HN 0.558 nan 8.210 nan 0.000 0.401 409 G N 0.116 108.921 108.800 0.009 0.000 2.576 409 G HA2 0.721 4.681 3.960 0.001 0.000 0.290 409 G HA3 0.721 4.681 3.960 0.001 0.000 0.290 409 G C -1.982 172.957 174.900 0.065 0.000 1.442 409 G CA -0.106 45.016 45.100 0.037 0.000 0.792 409 G HN 0.356 nan 8.290 nan 0.000 0.491 410 A N 0.332 123.201 122.820 0.082 0.000 2.465 410 A HA 0.684 5.005 4.320 0.001 0.000 0.292 410 A C 0.043 177.679 177.584 0.087 0.000 1.041 410 A CA -0.382 51.714 52.037 0.098 0.000 0.718 410 A CB 0.889 19.943 19.000 0.090 0.000 1.266 410 A HN 1.620 nan 8.150 nan 0.000 0.403 411 N N 1.694 120.450 118.700 0.094 0.000 2.727 411 N HA -0.167 4.574 4.740 0.001 0.000 0.249 411 N C 0.221 175.764 175.510 0.055 0.000 1.048 411 N CA 1.561 54.646 53.050 0.058 0.000 0.714 411 N CB -0.776 37.733 38.487 0.036 0.000 0.959 411 N HN 0.773 nan 8.380 nan 0.000 0.544 412 Q N -3.644 116.204 119.800 0.081 0.000 2.465 412 Q HA -0.241 4.099 4.340 0.001 0.000 0.248 412 Q C -0.592 175.440 176.000 0.052 0.000 0.819 412 Q CA 1.298 57.141 55.803 0.067 0.000 1.219 412 Q CB -1.613 27.149 28.738 0.039 0.000 1.472 412 Q HN 0.788 nan 8.270 nan 0.000 0.630 413 Q N -0.689 119.144 119.800 0.055 0.000 2.342 413 Q HA 0.742 5.082 4.340 0.001 0.000 0.267 413 Q C -0.360 175.667 176.000 0.045 0.000 1.038 413 Q CA -0.108 55.721 55.803 0.044 0.000 0.832 413 Q CB 1.957 30.718 28.738 0.040 0.000 1.323 413 Q HN 0.273 nan 8.270 nan 0.000 0.448 414 A N 1.804 124.645 122.820 0.035 0.000 2.401 414 A HA 0.440 4.760 4.320 0.001 0.000 0.259 414 A C -0.376 177.227 177.584 0.030 0.000 1.103 414 A CA -0.353 51.703 52.037 0.030 0.000 0.789 414 A CB 0.487 19.501 19.000 0.023 0.000 1.035 414 A HN 0.468 nan 8.150 nan 0.000 0.491 415 V N 4.354 124.286 119.914 0.030 0.000 2.313 415 V HA 0.199 4.319 4.120 0.001 0.000 0.278 415 V C 0.708 176.818 176.094 0.027 0.000 1.017 415 V CA -0.287 62.033 62.300 0.032 0.000 0.823 415 V CB 0.965 32.812 31.823 0.040 0.000 1.010 415 V HN 1.081 nan 8.190 nan 0.000 0.443 416 K N 3.075 123.491 120.400 0.027 0.000 2.211 416 K HA 0.144 4.464 4.320 0.001 0.000 0.201 416 K C 0.424 177.051 176.600 0.046 0.000 1.052 416 K CA 0.837 57.143 56.287 0.031 0.000 0.973 416 K CB 0.250 32.766 32.500 0.025 0.000 0.766 416 K HN 0.916 nan 8.250 nan 0.000 0.466 417 N N -2.186 116.542 118.700 0.046 0.000 3.308 417 N HA 0.161 4.901 4.740 0.001 0.000 0.276 417 N C 0.272 175.810 175.510 0.046 0.000 1.533 417 N CA -0.728 52.359 53.050 0.062 0.000 0.878 417 N CB 0.196 38.752 38.487 0.116 0.000 1.566 417 N HN -0.268 nan 8.380 nan 0.000 0.546 418 I N -0.313 120.283 120.570 0.044 0.000 2.361 418 I HA -0.217 3.953 4.170 0.001 0.000 0.251 418 I C 2.234 178.368 176.117 0.028 0.000 1.133 418 I CA 1.666 62.980 61.300 0.023 0.000 1.413 418 I CB -0.567 37.437 38.000 0.007 0.000 1.073 418 I HN 0.748 nan 8.210 nan 0.000 0.424 419 A N 0.802 123.642 122.820 0.033 0.000 1.841 419 A HA -0.207 4.113 4.320 0.001 0.000 0.214 419 A C 2.211 179.814 177.584 0.030 0.000 1.195 419 A CA 1.525 53.577 52.037 0.026 0.000 0.611 419 A CB -0.622 18.383 19.000 0.009 0.000 0.835 419 A HN 0.396 nan 8.150 nan 0.000 0.443 420 E N -0.578 119.638 120.200 0.026 0.000 2.065 420 E HA -0.282 4.069 4.350 0.001 0.000 0.201 420 E C 1.978 178.604 176.600 0.043 0.000 1.016 420 E CA 1.537 57.956 56.400 0.031 0.000 0.818 420 E CB -0.496 29.220 29.700 0.026 0.000 0.749 420 E HN 0.497 nan 8.360 nan 0.000 0.453 421 L N 1.408 122.660 121.223 0.049 0.000 1.990 421 L HA -0.224 4.116 4.340 0.001 0.000 0.213 421 L C 2.490 179.408 176.870 0.079 0.000 1.072 421 L CA 1.992 56.873 54.840 0.068 0.000 0.755 421 L CB -0.365 41.734 42.059 0.065 0.000 0.889 421 L HN -0.086 nan 8.230 nan 0.000 0.432 422 R N -0.820 119.719 120.500 0.065 0.000 2.193 422 R HA -0.198 4.142 4.340 0.001 0.000 0.229 422 R C 2.225 178.564 176.300 0.065 0.000 1.110 422 R CA 1.306 57.447 56.100 0.070 0.000 0.988 422 R CB -0.122 30.209 30.300 0.051 0.000 0.871 422 R HN 0.290 nan 8.270 nan 0.000 0.458 423 K N -0.592 119.841 120.400 0.056 0.000 2.031 423 K HA -0.024 4.296 4.320 0.001 0.000 0.205 423 K C 1.697 178.326 176.600 0.048 0.000 1.049 423 K CA 1.380 57.696 56.287 0.049 0.000 0.939 423 K CB -0.192 32.333 32.500 0.041 0.000 0.717 423 K HN -0.004 nan 8.250 nan 0.000 0.438 424 V N 1.232 121.178 119.914 0.053 0.000 2.332 424 V HA -0.255 3.865 4.120 0.001 0.000 0.248 424 V C 2.182 178.307 176.094 0.052 0.000 1.055 424 V CA 1.745 64.075 62.300 0.050 0.000 1.038 424 V CB -0.429 31.429 31.823 0.057 0.000 0.651 424 V HN 0.297 nan 8.190 nan 0.000 0.450 425 L N -0.366 120.899 121.223 0.070 0.000 2.201 425 L HA -0.153 4.187 4.340 0.001 0.000 0.212 425 L C 2.287 179.190 176.870 0.056 0.000 1.105 425 L CA 1.197 56.081 54.840 0.072 0.000 0.775 425 L CB -0.671 41.458 42.059 0.117 0.000 0.913 425 L HN 0.353 nan 8.230 nan 0.000 0.440 426 D N -0.338 120.093 120.400 0.053 0.000 2.178 426 D HA -0.154 4.487 4.640 0.001 0.000 0.201 426 D C 2.333 178.653 176.300 0.033 0.000 0.980 426 D CA 1.677 55.703 54.000 0.044 0.000 0.842 426 D CB -0.039 40.787 40.800 0.043 0.000 0.948 426 D HN 0.365 nan 8.370 nan 0.000 0.472 427 S N 0.175 115.893 115.700 0.030 0.000 2.474 427 S HA -0.105 4.366 4.470 0.001 0.000 0.235 427 S C 0.726 175.337 174.600 0.017 0.000 0.997 427 S CA 0.204 58.417 58.200 0.022 0.000 0.949 427 S CB -0.247 62.965 63.200 0.020 0.000 0.766 427 S HN 0.182 nan 8.310 nan 0.000 0.517 428 K N 1.239 121.650 120.400 0.019 0.000 3.619 428 K HA -0.091 4.229 4.320 0.001 0.000 0.275 428 K C -2.665 173.937 176.600 0.003 0.000 0.993 428 K CA 0.318 56.612 56.287 0.012 0.000 0.787 428 K CB -1.648 30.858 32.500 0.011 0.000 1.431 428 K HN 0.453 nan 8.250 nan 0.000 0.451 429 P HA 0.068 nan 4.420 nan 0.000 0.274 429 P C 0.750 178.041 177.300 -0.015 0.000 1.246 429 P CA -0.412 62.684 63.100 -0.006 0.000 0.795 429 P CB 0.870 32.568 31.700 -0.005 0.000 1.006 430 S N -0.412 115.278 115.700 -0.017 0.000 2.388 430 S HA 0.034 4.504 4.470 0.001 0.000 0.223 430 S C 0.844 175.427 174.600 -0.029 0.000 1.034 430 S CA 0.283 58.470 58.200 -0.021 0.000 0.963 430 S CB -0.296 62.894 63.200 -0.018 0.000 0.827 430 S HN 0.404 nan 8.310 nan 0.000 0.481 431 V N 1.842 121.739 119.914 -0.029 0.000 2.540 431 V HA 0.701 4.821 4.120 0.001 0.000 0.302 431 V C -1.467 174.607 176.094 -0.033 0.000 1.035 431 V CA -1.232 61.047 62.300 -0.035 0.000 0.873 431 V CB 1.657 33.460 31.823 -0.032 0.000 0.992 431 V HN 0.382 nan 8.190 nan 0.000 0.428 432 L N 7.163 128.358 121.223 -0.046 0.000 2.276 432 L HA 0.852 5.192 4.340 0.001 0.000 0.286 432 L C 0.288 177.152 176.870 -0.010 0.000 1.024 432 L CA -0.042 54.775 54.840 -0.038 0.000 0.826 432 L CB 1.081 43.083 42.059 -0.095 0.000 1.211 432 L HN 0.850 nan 8.230 nan 0.000 0.422 433 A N 6.485 129.321 122.820 0.028 0.000 2.444 433 A HA 0.532 4.852 4.320 0.001 0.000 0.332 433 A C -0.742 176.949 177.584 0.179 0.000 1.430 433 A CA -0.584 51.503 52.037 0.083 0.000 0.975 433 A CB -0.175 18.841 19.000 0.027 0.000 1.147 433 A HN 0.553 nan 8.150 nan 0.000 0.524 434 L N 2.314 123.637 121.223 0.166 0.000 2.367 434 L HA 0.204 4.544 4.340 0.001 0.000 0.275 434 L C 0.318 177.261 176.870 0.122 0.000 1.129 434 L CA 0.111 55.034 54.840 0.139 0.000 0.839 434 L CB 0.444 42.562 42.059 0.097 0.000 1.133 434 L HN 0.782 nan 8.230 nan 0.000 0.453 435 N N 4.597 123.291 118.700 -0.010 0.000 2.589 435 N HA 0.407 5.147 4.740 0.001 0.000 0.232 435 N C -0.736 174.638 175.510 -0.226 0.000 1.015 435 N CA -0.143 52.692 53.050 -0.357 0.000 0.931 435 N CB 0.363 38.695 38.487 -0.259 0.000 1.150 435 N HN 0.481 nan 8.380 nan 0.000 0.512 436 I N 1.378 121.812 120.570 -0.228 0.000 2.750 436 I HA 0.312 4.482 4.170 0.001 0.000 0.308 436 I C -0.032 176.014 176.117 -0.118 0.000 1.016 436 I CA -0.952 60.279 61.300 -0.114 0.000 1.098 436 I CB 1.888 39.855 38.000 -0.056 0.000 1.279 436 I HN 0.428 nan 8.210 nan 0.000 0.454 437 Q N 4.612 124.370 119.800 -0.069 0.000 2.341 437 Q HA 0.572 4.912 4.340 0.001 0.000 0.268 437 Q C -1.160 174.820 176.000 -0.033 0.000 1.013 437 Q CA -0.887 54.883 55.803 -0.055 0.000 0.798 437 Q CB 1.971 30.682 28.738 -0.045 0.000 1.253 437 Q HN 0.510 nan 8.270 nan 0.000 0.457 438 R N 1.560 122.043 120.500 -0.028 0.000 2.294 438 R HA 0.506 4.846 4.340 0.001 0.000 0.319 438 R C 0.690 176.982 176.300 -0.014 0.000 0.984 438 R CA 0.328 56.419 56.100 -0.016 0.000 0.861 438 R CB 1.530 31.825 30.300 -0.010 0.000 1.104 438 R HN 1.011 nan 8.270 nan 0.000 0.451 439 G N 2.594 111.388 108.800 -0.010 0.000 2.632 439 G HA2 -0.377 3.584 3.960 0.001 0.000 0.322 439 G HA3 -0.377 3.584 3.960 0.001 0.000 0.322 439 G C 0.250 175.144 174.900 -0.011 0.000 1.326 439 G CA 0.568 45.663 45.100 -0.008 0.000 0.986 439 G HN 0.685 nan 8.290 nan 0.000 0.541 440 D N 1.234 121.629 120.400 -0.009 0.000 2.538 440 D HA 0.412 5.052 4.640 0.001 0.000 0.234 440 D C 0.089 176.382 176.300 -0.011 0.000 1.191 440 D CA 0.503 54.497 54.000 -0.009 0.000 0.828 440 D CB -0.339 40.458 40.800 -0.005 0.000 0.981 440 D HN 0.211 nan 8.370 nan 0.000 0.490 441 S N -0.917 114.774 115.700 -0.015 0.000 2.538 441 S HA 0.313 4.783 4.470 0.001 0.000 0.288 441 S C -0.234 174.344 174.600 -0.036 0.000 1.108 441 S CA -0.548 57.641 58.200 -0.018 0.000 0.971 441 S CB 2.239 65.433 63.200 -0.010 0.000 1.041 441 S HN -0.045 nan 8.310 nan 0.000 0.483 442 T N 4.171 118.697 114.554 -0.046 0.000 2.832 442 T HA 0.547 4.898 4.350 0.001 0.000 0.296 442 T C 0.192 174.833 174.700 -0.099 0.000 0.968 442 T CA -0.135 61.908 62.100 -0.095 0.000 1.107 442 T CB -0.220 68.588 68.868 -0.100 0.000 0.916 442 T HN 0.592 nan 8.240 nan 0.000 0.517 443 I N 0.180 120.654 120.570 -0.160 0.000 3.343 443 I HA 0.743 4.913 4.170 0.001 0.000 0.315 443 I C -1.914 174.055 176.117 -0.248 0.000 1.153 443 I CA -1.442 59.796 61.300 -0.104 0.000 0.952 443 I CB 2.225 40.211 38.000 -0.023 0.000 1.287 443 I HN 0.414 nan 8.210 nan 0.000 0.472 444 Y N 2.126 122.433 120.300 0.011 0.000 2.406 444 Y HA 0.667 5.218 4.550 0.001 0.000 0.340 444 Y C -0.999 174.906 175.900 0.008 0.000 0.975 444 Y CA -0.626 57.480 58.100 0.010 0.000 1.056 444 Y CB 2.110 40.574 38.460 0.006 0.000 1.210 444 Y HN 0.355 nan 8.280 nan 0.000 0.448 445 L N 4.496 125.817 121.223 0.163 0.000 2.329 445 L HA 0.579 4.919 4.340 0.001 0.000 0.279 445 L C -0.561 176.356 176.870 0.078 0.000 1.014 445 L CA -0.353 54.545 54.840 0.096 0.000 0.814 445 L CB 1.298 43.395 42.059 0.064 0.000 1.257 445 L HN 0.544 nan 8.230 nan 0.000 0.424 448 Q N 0.000 119.754 119.800 -0.076 0.000 2.315 448 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 448 Q CA 0.000 55.769 55.803 -0.056 0.000 1.022 448 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 448 Q HN 0.000 nan 8.270 nan 0.000 0.481