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 2onl_1_C DATA FIRST_RESID 46 DATA SEQUENCE FHVKSGLQIK KNAIIDDYKV XXXXXXXXXX XKVLQIFNKR TQEKFALKML DATA SEQUENCE QDCPKARREV ELHWRASQCP HIVRIVDVYE NLYAGRKCLL IVMECLDGGE DATA SEQUENCE LFSRIQDRGD QAFTEREASE IMKSIGEAIQ YLHSINIAHR DVKPENLLYT DATA SEQUENCE SKRPNAILKL TDFGFAKETT SHNSLTTPCY TPYYVAPEVL GPEKYDKSCD DATA SEQUENCE MWSLGVIMYI LLCGYPPFXX XXXXXXXXXX XXXXXXXXYE FPNPEWSEVS DATA SEQUENCE EEVKMLIRNL LKTEPTQRMT ITEFMNHPWI MQSTKVPQTP LHTSRVLKED DATA SEQUENCE KERWEDVKEE MTSALATMRV DYEQIKIKKI EDASNPLLLK RRKKARAL 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.887 175.800 0.144 0.000 0.967 46 F CA 0.000 58.042 58.000 0.070 0.000 1.383 46 F CB 0.000 39.071 39.000 0.117 0.000 1.145 47 H N 1.043 120.311 119.070 0.330 0.000 2.860 47 H HA 0.655 5.211 4.556 -0.000 0.000 0.312 47 H C -0.854 174.545 175.328 0.120 0.000 0.995 47 H CA -1.338 54.813 56.048 0.170 0.000 1.311 47 H CB 1.115 30.963 29.762 0.143 0.000 1.478 47 H HN 0.385 nan 8.280 nan 0.000 0.508 48 V N 1.513 121.522 119.914 0.159 0.000 2.539 48 V HA -0.011 4.109 4.120 -0.000 0.000 0.300 48 V C 0.427 176.514 176.094 -0.013 0.000 1.019 48 V CA 0.064 62.408 62.300 0.074 0.000 1.160 48 V CB 0.078 31.948 31.823 0.078 0.000 0.901 48 V HN 0.874 nan 8.190 nan 0.000 0.481 49 K N 3.802 124.178 120.400 -0.040 0.000 2.208 49 K HA 0.520 4.840 4.320 -0.000 0.000 0.247 49 K C 0.206 176.839 176.600 0.056 0.000 0.953 49 K CA -0.624 55.624 56.287 -0.065 0.000 0.837 49 K CB 1.836 34.235 32.500 -0.168 0.000 1.131 49 K HN 0.818 nan 8.250 nan 0.000 0.431 50 S N 0.718 116.468 115.700 0.083 0.000 2.560 50 S HA 0.119 4.589 4.470 -0.000 0.000 0.284 50 S C 0.275 175.071 174.600 0.327 0.000 1.327 50 S CA -0.280 58.010 58.200 0.151 0.000 1.055 50 S CB 0.831 64.104 63.200 0.121 0.000 0.868 50 S HN 0.722 nan 8.310 nan 0.000 0.506 51 G N 0.968 109.904 108.800 0.226 0.000 2.599 51 G HA2 0.419 4.379 3.960 -0.000 0.000 0.264 51 G HA3 0.419 4.379 3.960 -0.000 0.000 0.264 51 G C -0.445 174.337 174.900 -0.197 0.000 1.200 51 G CA -0.707 44.484 45.100 0.153 0.000 0.896 51 G HN 0.683 nan 8.290 nan 0.000 0.536 52 L N 0.264 120.806 121.223 -1.135 0.000 2.313 52 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 52 L C 0.430 176.917 176.870 -0.638 0.000 1.092 52 L CA -0.458 53.551 54.840 -1.385 0.000 0.831 52 L CB 0.757 41.214 42.059 -2.669 0.000 1.159 52 L HN 0.630 nan 8.230 nan 0.000 0.442 53 Q N 5.589 125.152 119.800 -0.395 0.000 2.394 53 Q HA 0.438 4.778 4.340 -0.000 0.000 0.259 53 Q C -0.981 174.873 176.000 -0.243 0.000 1.021 53 Q CA -0.663 54.989 55.803 -0.252 0.000 0.805 53 Q CB 1.358 30.005 28.738 -0.153 0.000 1.226 53 Q HN 0.696 nan 8.270 nan 0.000 0.476 54 I N 3.974 124.407 120.570 -0.228 0.000 2.471 54 I HA -0.003 4.167 4.170 -0.000 0.000 0.294 54 I C 0.164 176.185 176.117 -0.160 0.000 1.123 54 I CA -0.190 60.989 61.300 -0.202 0.000 1.336 54 I CB -0.140 37.770 38.000 -0.151 0.000 1.430 54 I HN 0.521 nan 8.210 nan 0.000 0.533 55 K N 6.052 126.310 120.400 -0.236 0.000 2.440 55 K HA -0.101 4.219 4.320 -0.000 0.000 0.275 55 K C 0.687 177.296 176.600 0.015 0.000 1.082 55 K CA -0.106 56.083 56.287 -0.165 0.000 1.135 55 K CB 0.546 32.820 32.500 -0.377 0.000 0.864 55 K HN 0.319 nan 8.250 nan 0.000 0.479 56 K N 2.542 122.966 120.400 0.040 0.000 2.296 56 K HA -0.072 4.247 4.320 -0.000 0.000 0.200 56 K C 0.268 176.936 176.600 0.113 0.000 1.048 56 K CA 0.689 57.017 56.287 0.067 0.000 0.966 56 K CB -0.302 32.213 32.500 0.026 0.000 0.754 56 K HN 0.795 nan 8.250 nan 0.000 0.466 57 N N -0.384 118.403 118.700 0.146 0.000 2.326 57 N HA 0.117 4.857 4.740 -0.000 0.000 0.239 57 N C -0.524 175.049 175.510 0.105 0.000 1.301 57 N CA -0.036 53.088 53.050 0.123 0.000 0.909 57 N CB 0.418 38.974 38.487 0.115 0.000 1.156 57 N HN 0.003 nan 8.380 nan 0.000 0.462 58 A N 0.507 123.335 122.820 0.013 0.000 2.492 58 A HA 0.081 4.401 4.320 -0.000 0.000 0.254 58 A C 1.061 178.499 177.584 -0.243 0.000 1.091 58 A CA -0.462 51.528 52.037 -0.080 0.000 0.768 58 A CB -0.645 18.327 19.000 -0.047 0.000 1.028 58 A HN 0.871 nan 8.150 nan 0.000 0.498 59 I N 2.675 122.956 120.570 -0.482 0.000 2.756 59 I HA -0.181 3.989 4.170 -0.000 0.000 0.262 59 I C 1.725 177.643 176.117 -0.331 0.000 1.225 59 I CA 1.182 61.978 61.300 -0.840 0.000 1.472 59 I CB 0.037 37.524 38.000 -0.856 0.000 1.094 59 I HN 0.865 nan 8.210 nan 0.000 0.454 60 I N -2.501 117.958 120.570 -0.186 0.000 3.428 60 I HA -0.025 4.145 4.170 -0.000 0.000 0.286 60 I C 1.587 177.677 176.117 -0.044 0.000 1.287 60 I CA 1.087 62.339 61.300 -0.081 0.000 1.396 60 I CB -0.465 37.505 38.000 -0.050 0.000 1.062 60 I HN -0.002 nan 8.210 nan 0.000 0.471 61 D N 0.564 120.930 120.400 -0.058 0.000 2.367 61 D HA -0.054 4.586 4.640 -0.000 0.000 0.207 61 D C 1.228 177.504 176.300 -0.040 0.000 1.034 61 D CA 0.668 54.649 54.000 -0.032 0.000 0.861 61 D CB 0.245 41.034 40.800 -0.018 0.000 0.943 61 D HN 0.403 nan 8.370 nan 0.000 0.515 62 D N -1.249 119.119 120.400 -0.053 0.000 2.431 62 D HA 0.029 4.669 4.640 -0.000 0.000 0.227 62 D C 0.045 176.095 176.300 -0.418 0.000 1.030 62 D CA 0.359 54.259 54.000 -0.167 0.000 0.897 62 D CB 0.593 41.373 40.800 -0.032 0.000 1.058 62 D HN 0.264 nan 8.370 nan 0.000 0.500 63 Y N 0.044 120.296 120.300 -0.080 0.000 2.570 63 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 63 Y C 0.764 176.638 175.900 -0.045 0.000 1.014 63 Y CA -1.218 56.846 58.100 -0.060 0.000 1.063 63 Y CB 1.364 39.738 38.460 -0.144 0.000 1.272 63 Y HN -0.374 nan 8.280 nan 0.000 0.477 64 K N 1.876 122.377 120.400 0.168 0.000 2.360 64 K HA 0.705 5.025 4.320 -0.000 0.000 0.235 64 K C 0.236 176.888 176.600 0.086 0.000 1.077 64 K CA 0.085 56.439 56.287 0.112 0.000 1.035 64 K CB -0.660 nan 32.500 nan 0.000 1.623 64 K HN 1.294 nan 8.250 nan 0.000 0.462 78 V N 4.904 124.812 119.914 -0.010 0.000 2.681 78 V HA -0.025 4.094 4.120 -0.000 0.000 0.306 78 V C 0.960 177.031 176.094 -0.039 0.000 1.077 78 V CA 0.460 62.745 62.300 -0.024 0.000 1.224 78 V CB 0.033 31.858 31.823 0.002 0.000 0.879 78 V HN 0.591 nan 8.190 nan 0.000 0.494 79 L N 3.875 125.055 121.223 -0.072 0.000 2.341 79 L HA 0.533 4.873 4.340 -0.000 0.000 0.267 79 L C -0.009 176.790 176.870 -0.118 0.000 1.009 79 L CA -0.601 54.185 54.840 -0.090 0.000 0.819 79 L CB 2.098 44.092 42.059 -0.110 0.000 1.323 79 L HN 0.789 nan 8.230 nan 0.000 0.425 80 Q N 2.996 122.711 119.800 -0.142 0.000 2.230 80 Q HA 0.667 5.007 4.340 -0.000 0.000 0.248 80 Q C -1.335 174.467 176.000 -0.329 0.000 0.915 80 Q CA -0.512 55.158 55.803 -0.220 0.000 0.900 80 Q CB 1.585 30.172 28.738 -0.251 0.000 1.229 80 Q HN 0.526 nan 8.270 nan 0.000 0.439 81 I N -1.286 119.052 120.570 -0.387 0.000 3.006 81 I HA 0.505 4.675 4.170 -0.000 0.000 0.306 81 I C -1.414 174.517 176.117 -0.309 0.000 1.250 81 I CA -1.011 60.084 61.300 -0.342 0.000 0.996 81 I CB 1.768 39.644 38.000 -0.206 0.000 1.261 81 I HN 0.396 nan 8.210 nan 0.000 0.442 82 F N 2.879 122.934 119.950 0.176 0.000 2.382 82 F HA 0.451 4.978 4.527 -0.000 0.000 0.361 82 F C 0.636 176.570 175.800 0.224 0.000 1.109 82 F CA -0.731 57.400 58.000 0.218 0.000 1.031 82 F CB 0.767 39.846 39.000 0.132 0.000 1.234 82 F HN 0.586 nan 8.300 nan 0.000 0.445 83 N N 2.917 121.922 118.700 0.509 0.000 2.273 83 N HA -0.050 4.690 4.740 -0.000 0.000 0.227 83 N C 0.994 176.558 175.510 0.091 0.000 1.292 83 N CA 0.473 53.602 53.050 0.131 0.000 0.875 83 N CB 0.892 39.386 38.487 0.012 0.000 1.105 83 N HN 0.600 nan 8.380 nan 0.000 0.434 84 K N 1.391 121.769 120.400 -0.037 0.000 2.078 84 K HA -0.007 4.312 4.320 -0.000 0.000 0.203 84 K C 1.630 178.229 176.600 -0.002 0.000 1.043 84 K CA 0.716 57.000 56.287 -0.004 0.000 0.960 84 K CB -0.008 32.474 32.500 -0.029 0.000 0.761 84 K HN 0.625 nan 8.250 nan 0.000 0.448 85 R N 1.182 121.666 120.500 -0.026 0.000 2.310 85 R HA 0.043 4.383 4.340 -0.000 0.000 0.202 85 R C 1.401 177.707 176.300 0.009 0.000 0.933 85 R CA 1.377 57.471 56.100 -0.011 0.000 1.054 85 R CB -0.046 30.241 30.300 -0.021 0.000 0.985 85 R HN 0.200 nan 8.270 nan 0.000 0.489 86 T N -3.501 111.072 114.554 0.031 0.000 2.992 86 T HA 0.034 4.384 4.350 -0.000 0.000 0.255 86 T C 0.293 175.035 174.700 0.069 0.000 0.938 86 T CA -0.244 61.888 62.100 0.053 0.000 0.895 86 T CB 0.139 69.058 68.868 0.084 0.000 1.221 86 T HN 0.287 nan 8.240 nan 0.000 0.512 87 Q N 1.456 121.320 119.800 0.105 0.000 2.468 87 Q HA -0.146 4.194 4.340 -0.000 0.000 0.289 87 Q C -0.510 175.593 176.000 0.173 0.000 1.299 87 Q CA 0.674 56.549 55.803 0.121 0.000 0.838 87 Q CB -1.628 27.107 28.738 -0.005 0.000 1.195 87 Q HN 0.636 nan 8.270 nan 0.000 0.456 88 E N 1.801 122.179 120.200 0.296 0.000 2.421 88 E HA 0.235 4.585 4.350 -0.000 0.000 0.253 88 E C 0.677 177.507 176.600 0.382 0.000 1.277 88 E CA -0.144 56.384 56.400 0.213 0.000 0.968 88 E CB 0.491 30.190 29.700 -0.001 0.000 1.040 88 E HN 0.247 nan 8.360 nan 0.000 0.512 89 K N 1.070 121.530 120.400 0.100 0.000 2.502 89 K HA 0.391 4.711 4.320 -0.000 0.000 0.254 89 K C -1.375 175.252 176.600 0.045 0.000 0.947 89 K CA -0.458 55.964 56.287 0.225 0.000 0.834 89 K CB 0.467 33.083 32.500 0.194 0.000 1.112 89 K HN 0.509 nan 8.250 nan 0.000 0.427 90 F N 1.697 121.683 119.950 0.060 0.000 3.240 90 F HA 0.311 4.838 4.527 -0.000 0.000 0.370 90 F C -0.819 174.930 175.800 -0.085 0.000 1.271 90 F CA -0.738 57.268 58.000 0.009 0.000 1.224 90 F CB 2.003 41.041 39.000 0.064 0.000 1.624 90 F HN 0.791 nan 8.300 nan 0.000 0.658 91 A N 4.525 127.471 122.820 0.211 0.000 2.309 91 A HA 0.727 5.047 4.320 -0.000 0.000 0.298 91 A C -1.393 176.179 177.584 -0.019 0.000 1.165 91 A CA -0.429 51.642 52.037 0.057 0.000 0.821 91 A CB 1.154 20.190 19.000 0.059 0.000 1.102 91 A HN 0.721 nan 8.150 nan 0.000 0.500 92 L N 1.900 123.071 121.223 -0.086 0.000 2.372 92 L HA 0.729 5.069 4.340 -0.000 0.000 0.273 92 L C -0.532 176.273 176.870 -0.109 0.000 0.989 92 L CA -0.517 54.239 54.840 -0.140 0.000 0.841 92 L CB 1.511 43.434 42.059 -0.226 0.000 1.225 92 L HN 0.592 nan 8.230 nan 0.000 0.414 93 K N 4.658 125.003 120.400 -0.092 0.000 2.156 93 K HA 0.784 5.104 4.320 -0.000 0.000 0.271 93 K C -1.029 175.519 176.600 -0.087 0.000 0.995 93 K CA -0.251 55.995 56.287 -0.069 0.000 0.890 93 K CB 1.168 33.646 32.500 -0.037 0.000 1.073 93 K HN 0.714 nan 8.250 nan 0.000 0.454 94 M N 4.066 123.614 119.600 -0.086 0.000 2.664 94 M HA 0.615 5.095 4.480 -0.000 0.000 0.314 94 M C -1.094 175.167 176.300 -0.064 0.000 1.200 94 M CA -0.530 54.712 55.300 -0.096 0.000 0.916 94 M CB 1.706 34.218 32.600 -0.146 0.000 1.717 94 M HN 0.523 nan 8.290 nan 0.000 0.470 95 L N -0.636 120.554 121.223 -0.055 0.000 2.963 95 L HA 0.494 4.834 4.340 -0.000 0.000 0.273 95 L C -1.203 175.654 176.870 -0.022 0.000 1.078 95 L CA -1.283 53.535 54.840 -0.036 0.000 0.970 95 L CB 1.643 43.679 42.059 -0.039 0.000 1.564 95 L HN 0.721 nan 8.230 nan 0.000 0.381 96 Q N -0.015 119.774 119.800 -0.017 0.000 2.361 96 Q HA 0.293 4.633 4.340 -0.000 0.000 0.250 96 Q C -0.882 175.110 176.000 -0.013 0.000 1.023 96 Q CA -0.505 55.294 55.803 -0.007 0.000 0.915 96 Q CB 0.920 29.654 28.738 -0.007 0.000 1.238 96 Q HN 0.328 nan 8.270 nan 0.000 0.451 97 D N 3.409 123.805 120.400 -0.008 0.000 2.451 97 D HA 0.058 4.698 4.640 -0.000 0.000 0.254 97 D C -0.662 175.630 176.300 -0.014 0.000 1.204 97 D CA 0.196 54.189 54.000 -0.012 0.000 0.896 97 D CB 0.280 41.076 40.800 -0.006 0.000 1.136 97 D HN 0.785 nan 8.370 nan 0.000 0.499 98 C N 2.056 121.344 119.300 -0.020 0.000 3.259 98 C HA 0.370 4.830 4.460 -0.000 0.000 0.344 98 C C -2.046 172.932 174.990 -0.020 0.000 1.401 98 C CA -1.185 57.822 59.018 -0.018 0.000 1.219 98 C CB 0.872 28.602 27.740 -0.016 0.000 1.521 98 C HN 0.276 nan 8.230 nan 0.000 0.455 99 P HA -0.126 nan 4.420 nan 0.000 0.216 99 P C 1.514 178.806 177.300 -0.013 0.000 1.150 99 P CA 2.331 65.423 63.100 -0.014 0.000 0.837 99 P CB 0.090 31.785 31.700 -0.009 0.000 0.786 100 K N 0.521 120.909 120.400 -0.019 0.000 2.057 100 K HA -0.068 4.252 4.320 -0.000 0.000 0.207 100 K C 1.896 178.474 176.600 -0.037 0.000 1.049 100 K CA 1.916 58.186 56.287 -0.029 0.000 0.931 100 K CB -1.236 31.236 32.500 -0.047 0.000 0.714 100 K HN -0.039 nan 8.250 nan 0.000 0.440 101 A N 0.501 123.297 122.820 -0.039 0.000 2.066 101 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 101 A C 2.190 179.760 177.584 -0.022 0.000 1.157 101 A CA 1.123 53.138 52.037 -0.037 0.000 0.670 101 A CB -0.396 18.581 19.000 -0.039 0.000 0.804 101 A HN 0.377 nan 8.150 nan 0.000 0.453 102 R N -1.005 119.483 120.500 -0.020 0.000 2.128 102 R HA 0.110 4.450 4.340 -0.000 0.000 0.211 102 R C 2.343 178.641 176.300 -0.003 0.000 1.067 102 R CA 0.436 56.523 56.100 -0.022 0.000 1.010 102 R CB -0.116 30.165 30.300 -0.031 0.000 0.922 102 R HN 0.436 nan 8.270 nan 0.000 0.457 103 R N 0.678 121.181 120.500 0.006 0.000 2.073 103 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 103 R C 2.209 178.546 176.300 0.060 0.000 1.134 103 R CA 2.105 58.222 56.100 0.029 0.000 0.952 103 R CB -0.134 30.181 30.300 0.024 0.000 0.850 103 R HN 0.340 nan 8.270 nan 0.000 0.433 104 E N 0.740 120.971 120.200 0.052 0.000 2.051 104 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 104 E C 1.881 178.562 176.600 0.135 0.000 0.991 104 E CA 1.814 58.271 56.400 0.096 0.000 0.799 104 E CB -0.774 28.959 29.700 0.055 0.000 0.748 104 E HN 0.255 nan 8.360 nan 0.000 0.449 105 V N 0.325 120.287 119.914 0.081 0.000 2.343 105 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 105 V C 2.508 178.684 176.094 0.137 0.000 1.051 105 V CA 2.264 64.610 62.300 0.076 0.000 1.036 105 V CB -0.982 30.840 31.823 -0.001 0.000 0.654 105 V HN 0.482 nan 8.190 nan 0.000 0.451 106 E N 1.188 121.451 120.200 0.104 0.000 2.118 106 E HA -0.236 4.114 4.350 -0.000 0.000 0.195 106 E C 2.070 178.845 176.600 0.292 0.000 0.992 106 E CA 2.232 58.720 56.400 0.146 0.000 0.804 106 E CB -0.309 29.432 29.700 0.068 0.000 0.741 106 E HN 0.724 nan 8.360 nan 0.000 0.458 107 L N -0.236 121.127 121.223 0.233 0.000 2.044 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 107 L C 2.872 179.882 176.870 0.234 0.000 1.075 107 L CA 1.704 56.694 54.840 0.250 0.000 0.747 107 L CB -0.852 41.356 42.059 0.247 0.000 0.903 107 L HN 0.236 nan 8.230 nan 0.000 0.435 108 H N -1.084 118.013 119.070 0.045 0.000 2.353 108 H HA -0.280 4.276 4.556 -0.000 0.000 0.300 108 H C 2.124 177.386 175.328 -0.109 0.000 1.090 108 H CA 1.911 57.804 56.048 -0.259 0.000 1.327 108 H CB -0.101 29.482 29.762 -0.300 0.000 1.383 108 H HN 0.417 nan 8.280 nan 0.000 0.508 109 W N 2.762 124.115 121.300 0.088 0.000 2.329 109 W HA -0.261 4.399 4.660 -0.000 0.000 0.324 109 W C 2.447 178.995 176.519 0.048 0.000 1.222 109 W CA 2.188 59.556 57.345 0.037 0.000 1.270 109 W CB -0.273 29.184 29.460 -0.006 0.000 1.167 109 W HN 0.202 nan 8.180 nan 0.000 0.467 110 R N 0.849 121.417 120.500 0.115 0.000 2.366 110 R HA 0.111 4.451 4.340 -0.000 0.000 0.201 110 R C 0.844 177.093 176.300 -0.084 0.000 1.057 110 R CA 1.093 57.079 56.100 -0.190 0.000 1.086 110 R CB -0.707 29.716 30.300 0.205 0.000 0.914 110 R HN 0.196 nan 8.270 nan 0.000 0.476 111 A N 0.101 122.882 122.820 -0.066 0.000 2.564 111 A HA 0.272 4.592 4.320 -0.000 0.000 0.279 111 A C 1.007 178.513 177.584 -0.129 0.000 1.232 111 A CA -0.512 51.520 52.037 -0.007 0.000 0.950 111 A CB 0.559 19.559 19.000 -0.000 0.000 1.138 111 A HN 0.303 nan 8.150 nan 0.000 0.526 112 S N -0.247 115.337 115.700 -0.194 0.000 2.478 112 S HA -0.084 4.386 4.470 -0.000 0.000 0.222 112 S C 1.818 176.291 174.600 -0.212 0.000 1.008 112 S CA 0.721 58.810 58.200 -0.185 0.000 0.928 112 S CB -0.044 63.036 63.200 -0.200 0.000 0.781 112 S HN 0.688 nan 8.310 nan 0.000 0.518 113 Q N 0.703 120.367 119.800 -0.227 0.000 1.998 113 Q HA -0.177 4.163 4.340 -0.000 0.000 0.209 113 Q C 1.312 177.103 176.000 -0.350 0.000 1.002 113 Q CA 1.279 56.949 55.803 -0.221 0.000 0.858 113 Q CB -0.429 28.262 28.738 -0.077 0.000 0.932 113 Q HN 0.532 nan 8.270 nan 0.000 0.416 114 C N 2.118 121.000 119.300 -0.696 0.000 2.419 114 C HA -0.024 4.436 4.460 -0.000 0.000 0.398 114 C C -1.297 173.478 174.990 -0.358 0.000 1.498 114 C CA -1.277 57.290 59.018 -0.752 0.000 1.494 114 C CB 0.191 27.303 27.740 -1.046 0.000 2.485 114 C HN 0.394 nan 8.230 nan 0.000 0.608 115 P HA -0.078 nan 4.420 nan 0.000 0.228 115 P C 0.975 178.089 177.300 -0.310 0.000 1.151 115 P CA 1.423 64.349 63.100 -0.291 0.000 0.770 115 P CB -0.187 31.310 31.700 -0.337 0.000 0.786 116 H N -1.399 117.588 119.070 -0.138 0.000 2.551 116 H HA 0.133 4.689 4.556 -0.000 0.000 0.266 116 H C 0.759 176.042 175.328 -0.074 0.000 0.964 116 H CA 0.452 56.444 56.048 -0.092 0.000 1.180 116 H CB 0.376 30.088 29.762 -0.084 0.000 1.408 116 H HN 0.128 nan 8.280 nan 0.000 0.563 117 I N 1.578 122.140 120.570 -0.013 0.000 2.441 117 I HA 0.104 4.274 4.170 -0.000 0.000 0.295 117 I C 0.685 176.786 176.117 -0.028 0.000 0.994 117 I CA -0.796 60.505 61.300 0.002 0.000 1.144 117 I CB 2.108 40.098 38.000 -0.016 0.000 1.314 117 I HN -0.278 nan 8.210 nan 0.000 0.445 118 V N 6.223 126.151 119.914 0.023 0.000 2.928 118 V HA -0.051 4.068 4.120 -0.000 0.000 0.307 118 V C 0.945 177.088 176.094 0.081 0.000 1.105 118 V CA 0.065 62.406 62.300 0.068 0.000 1.223 118 V CB 0.329 32.241 31.823 0.148 0.000 0.930 118 V HN 0.790 nan 8.190 nan 0.000 0.499 119 R N 6.187 126.724 120.500 0.061 0.000 2.229 119 R HA 0.437 4.777 4.340 -0.000 0.000 0.328 119 R C -0.320 176.020 176.300 0.067 0.000 1.009 119 R CA -0.706 55.418 56.100 0.040 0.000 0.864 119 R CB 0.989 31.288 30.300 -0.002 0.000 1.085 119 R HN 0.741 nan 8.270 nan 0.000 0.453 120 I N 6.504 127.099 120.570 0.042 0.000 2.474 120 I HA 0.018 4.188 4.170 -0.000 0.000 0.287 120 I C 0.593 176.760 176.117 0.083 0.000 1.048 120 I CA -0.045 61.253 61.300 -0.003 0.000 1.383 120 I CB 1.761 39.713 38.000 -0.080 0.000 1.412 120 I HN 0.795 nan 8.210 nan 0.000 0.531 121 V N 4.544 124.532 119.914 0.123 0.000 2.795 121 V HA 0.405 4.525 4.120 -0.000 0.000 0.243 121 V C 0.338 176.508 176.094 0.127 0.000 1.069 121 V CA 0.727 63.144 62.300 0.196 0.000 1.089 121 V CB 0.052 32.140 31.823 0.442 0.000 0.756 121 V HN 0.852 nan 8.190 nan 0.000 0.471 122 D N -0.678 119.737 120.400 0.025 0.000 2.836 122 D HA 0.445 5.085 4.640 -0.000 0.000 0.215 122 D C -1.737 174.462 176.300 -0.168 0.000 1.255 122 D CA -0.109 53.834 54.000 -0.094 0.000 0.822 122 D CB 2.904 43.637 40.800 -0.112 0.000 1.656 122 D HN 0.070 nan 8.370 nan 0.000 0.511 123 V N 3.092 122.856 119.914 -0.249 0.000 2.378 123 V HA 0.379 4.499 4.120 -0.000 0.000 0.288 123 V C -0.997 174.937 176.094 -0.266 0.000 1.016 123 V CA -0.482 61.703 62.300 -0.192 0.000 0.840 123 V CB 0.947 32.676 31.823 -0.155 0.000 0.994 123 V HN 0.396 nan 8.190 nan 0.000 0.431 124 Y N 2.284 122.533 120.300 -0.085 0.000 2.387 124 Y HA 0.475 5.025 4.550 -0.000 0.000 0.336 124 Y C 0.577 176.438 175.900 -0.064 0.000 1.067 124 Y CA -0.600 57.461 58.100 -0.066 0.000 1.114 124 Y CB 1.700 40.123 38.460 -0.061 0.000 1.208 124 Y HN 0.441 nan 8.280 nan 0.000 0.458 125 E N 4.139 124.403 120.200 0.107 0.000 2.028 125 E HA 0.231 4.581 4.350 -0.000 0.000 0.266 125 E C -1.184 175.453 176.600 0.062 0.000 0.962 125 E CA -0.095 56.334 56.400 0.049 0.000 0.784 125 E CB 0.121 29.828 29.700 0.011 0.000 1.114 125 E HN 0.821 nan 8.360 nan 0.000 0.414 126 N N 2.793 121.523 118.700 0.050 0.000 2.457 126 N HA 0.369 5.109 4.740 -0.000 0.000 0.290 126 N C -0.845 174.690 175.510 0.042 0.000 1.232 126 N CA -0.802 52.271 53.050 0.038 0.000 0.852 126 N CB 1.566 40.057 38.487 0.008 0.000 1.313 126 N HN 0.194 nan 8.380 nan 0.000 0.522 127 L N 2.471 123.724 121.223 0.050 0.000 2.426 127 L HA 0.320 4.660 4.340 -0.000 0.000 0.255 127 L C -1.076 175.859 176.870 0.110 0.000 1.080 127 L CA -0.461 54.415 54.840 0.061 0.000 0.960 127 L CB -0.355 41.722 42.059 0.030 0.000 1.326 127 L HN 0.431 nan 8.230 nan 0.000 0.441 128 Y N 4.573 124.855 120.300 -0.030 0.000 2.610 128 Y HA 0.359 4.909 4.550 -0.000 0.000 0.332 128 Y C 1.156 177.042 175.900 -0.025 0.000 1.201 128 Y CA 0.662 58.743 58.100 -0.031 0.000 1.465 128 Y CB 0.532 38.971 38.460 -0.034 0.000 1.283 128 Y HN 0.933 nan 8.280 nan 0.000 0.563 129 A N 3.861 126.454 122.820 -0.379 0.000 5.585 129 A HA -0.291 4.029 4.320 -0.000 0.000 0.295 129 A C 1.729 179.228 177.584 -0.143 0.000 1.985 129 A CA 1.552 53.371 52.037 -0.364 0.000 0.716 129 A CB -1.851 16.916 19.000 -0.389 0.000 1.237 129 A HN 1.444 nan 8.150 nan 0.000 0.371 130 G N -0.645 108.097 108.800 -0.097 0.000 2.623 130 G HA2 0.302 4.262 3.960 -0.000 0.000 0.214 130 G HA3 0.302 4.262 3.960 -0.000 0.000 0.214 130 G C 0.718 175.607 174.900 -0.018 0.000 1.138 130 G CA 1.072 46.143 45.100 -0.049 0.000 0.794 130 G HN 0.897 nan 8.290 nan 0.000 0.535 131 R N 0.723 121.223 120.500 0.001 0.000 2.758 131 R HA 0.433 4.773 4.340 -0.000 0.000 0.265 131 R C -0.561 175.763 176.300 0.040 0.000 1.016 131 R CA -0.715 55.397 56.100 0.020 0.000 1.040 131 R CB 0.709 31.026 30.300 0.028 0.000 1.152 131 R HN 0.088 nan 8.270 nan 0.000 0.503 132 K N 0.876 121.293 120.400 0.029 0.000 2.258 132 K HA 0.395 4.715 4.320 -0.000 0.000 0.284 132 K C -0.619 175.999 176.600 0.031 0.000 1.051 132 K CA -0.476 55.829 56.287 0.030 0.000 0.923 132 K CB 0.907 33.415 32.500 0.015 0.000 1.046 132 K HN 0.453 nan 8.250 nan 0.000 0.474 133 C N 3.587 122.909 119.300 0.036 0.000 2.369 133 C HA 0.247 4.707 4.460 -0.000 0.000 0.322 133 C C 0.115 175.102 174.990 -0.006 0.000 1.258 133 C CA -1.026 58.000 59.018 0.012 0.000 1.487 133 C CB 0.187 27.932 27.740 0.008 0.000 2.165 133 C HN 0.869 nan 8.230 nan 0.000 0.483 134 L N 5.396 126.609 121.223 -0.016 0.000 2.401 134 L HA 0.397 4.737 4.340 -0.000 0.000 0.283 134 L C -0.521 176.329 176.870 -0.033 0.000 1.151 134 L CA 0.410 55.238 54.840 -0.019 0.000 0.942 134 L CB -0.298 41.744 42.059 -0.029 0.000 1.283 134 L HN 0.588 nan 8.230 nan 0.000 0.442 135 L N 6.108 127.319 121.223 -0.020 0.000 2.295 135 L HA 0.351 4.691 4.340 -0.000 0.000 0.288 135 L C -0.190 176.667 176.870 -0.022 0.000 1.079 135 L CA -0.538 54.273 54.840 -0.048 0.000 0.830 135 L CB 0.366 42.372 42.059 -0.089 0.000 1.200 135 L HN 0.486 nan 8.230 nan 0.000 0.438 136 I N 3.326 123.852 120.570 -0.073 0.000 2.713 136 I HA 0.368 4.538 4.170 -0.000 0.000 0.300 136 I C 0.138 176.177 176.117 -0.130 0.000 1.009 136 I CA -0.517 60.726 61.300 -0.095 0.000 1.305 136 I CB 1.284 39.205 38.000 -0.132 0.000 1.430 136 I HN 0.130 nan 8.210 nan 0.000 0.546 137 V N 4.977 124.808 119.914 -0.139 0.000 2.531 137 V HA 0.587 4.707 4.120 -0.000 0.000 0.301 137 V C -0.103 175.966 176.094 -0.040 0.000 1.034 137 V CA -0.517 61.663 62.300 -0.201 0.000 0.865 137 V CB 1.410 32.988 31.823 -0.409 0.000 0.995 137 V HN 0.704 nan 8.190 nan 0.000 0.424 138 M N 2.253 121.886 119.600 0.055 0.000 2.719 138 M HA 0.502 4.982 4.480 -0.000 0.000 0.291 138 M C -0.243 176.194 176.300 0.228 0.000 1.264 138 M CA -0.650 54.718 55.300 0.114 0.000 0.811 138 M CB 2.649 35.261 32.600 0.019 0.000 1.756 138 M HN 0.835 nan 8.290 nan 0.000 0.464 139 E N 1.129 121.408 120.200 0.132 0.000 2.180 139 E HA 0.161 4.511 4.350 -0.000 0.000 0.283 139 E C -1.304 175.330 176.600 0.057 0.000 1.061 139 E CA -0.404 56.030 56.400 0.058 0.000 0.861 139 E CB 0.816 30.530 29.700 0.023 0.000 1.056 139 E HN 0.616 nan 8.360 nan 0.000 0.407 140 C N 4.579 123.900 119.300 0.036 0.000 2.676 140 C HA 0.201 4.661 4.460 -0.000 0.000 0.416 140 C C -0.128 174.888 174.990 0.044 0.000 1.299 140 C CA -0.257 58.792 59.018 0.050 0.000 2.048 140 C CB -0.658 27.111 27.740 0.049 0.000 2.713 140 C HN 0.676 nan 8.230 nan 0.000 0.624 141 L N 5.025 126.286 121.223 0.063 0.000 2.442 141 L HA 0.319 4.659 4.340 -0.000 0.000 0.261 141 L C 0.686 177.606 176.870 0.083 0.000 1.000 141 L CA 0.310 55.195 54.840 0.074 0.000 0.882 141 L CB 0.892 43.002 42.059 0.085 0.000 1.207 141 L HN 0.686 nan 8.230 nan 0.000 0.443 142 D N 0.541 120.984 120.400 0.072 0.000 2.325 142 D HA 0.026 4.666 4.640 -0.000 0.000 0.225 142 D C 1.459 177.804 176.300 0.076 0.000 1.096 142 D CA 0.364 54.406 54.000 0.069 0.000 0.844 142 D CB 0.594 41.427 40.800 0.055 0.000 0.925 142 D HN 0.580 nan 8.370 nan 0.000 0.513 143 G N 0.931 109.797 108.800 0.110 0.000 2.446 143 G HA2 0.168 4.128 3.960 -0.000 0.000 0.217 143 G HA3 0.168 4.128 3.960 -0.000 0.000 0.217 143 G C 0.963 175.947 174.900 0.140 0.000 1.168 143 G CA 0.697 45.877 45.100 0.133 0.000 0.771 143 G HN 0.799 nan 8.290 nan 0.000 0.551 144 G N -1.402 107.503 108.800 0.176 0.000 2.406 144 G HA2 0.043 4.003 3.960 -0.000 0.000 0.680 144 G HA3 0.043 4.003 3.960 -0.000 0.000 0.680 144 G C -0.734 174.283 174.900 0.195 0.000 1.338 144 G CA -0.196 44.998 45.100 0.157 0.000 0.941 144 G HN 0.370 nan 8.290 nan 0.000 0.633 145 E N -0.104 120.192 120.200 0.160 0.000 2.384 145 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 145 E C 1.938 178.646 176.600 0.181 0.000 1.012 145 E CA 0.093 56.592 56.400 0.165 0.000 0.901 145 E CB 0.838 30.641 29.700 0.171 0.000 0.967 145 E HN 0.838 nan 8.360 nan 0.000 0.435 146 L N 5.118 126.420 121.223 0.132 0.000 1.978 146 L HA -0.238 4.102 4.340 -0.000 0.000 0.218 146 L C 1.589 178.455 176.870 -0.006 0.000 1.075 146 L CA 1.960 56.814 54.840 0.023 0.000 0.767 146 L CB -0.657 41.355 42.059 -0.078 0.000 0.890 146 L HN 0.619 nan 8.230 nan 0.000 0.434 147 F N -0.151 119.828 119.950 0.049 0.000 2.699 147 F HA -0.008 4.519 4.527 -0.000 0.000 0.298 147 F C 2.311 178.129 175.800 0.030 0.000 1.154 147 F CA 0.966 58.980 58.000 0.022 0.000 1.457 147 F CB -0.301 38.821 39.000 0.204 0.000 1.106 147 F HN 0.160 nan 8.300 nan 0.000 0.585 148 S N -0.778 115.053 115.700 0.217 0.000 2.421 148 S HA -0.048 4.422 4.470 -0.000 0.000 0.224 148 S C 2.246 176.893 174.600 0.078 0.000 1.035 148 S CA 0.209 58.501 58.200 0.153 0.000 0.953 148 S CB -0.017 63.275 63.200 0.153 0.000 0.810 148 S HN 0.210 nan 8.310 nan 0.000 0.497 149 R N 1.933 122.478 120.500 0.075 0.000 2.055 149 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 149 R C 2.086 178.374 176.300 -0.020 0.000 1.143 149 R CA 1.355 57.478 56.100 0.039 0.000 0.945 149 R CB -0.908 29.449 30.300 0.095 0.000 0.841 149 R HN 0.413 nan 8.270 nan 0.000 0.429 150 I N 1.159 121.681 120.570 -0.080 0.000 2.208 150 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 150 I C 2.715 178.747 176.117 -0.141 0.000 1.097 150 I CA 1.479 62.680 61.300 -0.165 0.000 1.363 150 I CB -0.814 36.943 38.000 -0.404 0.000 1.051 150 I HN 0.346 nan 8.210 nan 0.000 0.413 151 Q N 1.172 120.897 119.800 -0.125 0.000 2.197 151 Q HA -0.233 4.107 4.340 -0.000 0.000 0.207 151 Q C 0.542 176.493 176.000 -0.082 0.000 0.984 151 Q CA 1.773 57.501 55.803 -0.126 0.000 0.869 151 Q CB 0.073 28.753 28.738 -0.097 0.000 0.906 151 Q HN 0.566 nan 8.270 nan 0.000 0.426 152 D N 0.146 120.516 120.400 -0.050 0.000 2.593 152 D HA 0.079 4.719 4.640 -0.000 0.000 0.241 152 D C -0.530 175.753 176.300 -0.028 0.000 1.257 152 D CA -0.113 53.869 54.000 -0.030 0.000 0.828 152 D CB 0.323 41.117 40.800 -0.009 0.000 1.049 152 D HN 0.302 nan 8.370 nan 0.000 0.490 153 R N -0.057 120.421 120.500 -0.036 0.000 2.239 153 R HA 0.524 4.864 4.340 -0.000 0.000 0.332 153 R C 0.703 176.985 176.300 -0.031 0.000 0.988 153 R CA -0.208 55.875 56.100 -0.029 0.000 0.859 153 R CB 0.936 31.223 30.300 -0.022 0.000 1.148 153 R HN -0.001 nan 8.270 nan 0.000 0.482 154 G N 3.019 111.803 108.800 -0.027 0.000 2.972 154 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 154 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 154 G C -0.006 174.882 174.900 -0.021 0.000 1.506 154 G CA 0.347 45.434 45.100 -0.022 0.000 1.016 154 G HN 0.554 nan 8.290 nan 0.000 0.563 155 D N 1.218 121.606 120.400 -0.021 0.000 2.525 155 D HA 0.420 5.060 4.640 -0.000 0.000 0.248 155 D C 1.961 178.246 176.300 -0.026 0.000 1.000 155 D CA 1.455 55.442 54.000 -0.023 0.000 0.923 155 D CB -0.445 40.342 40.800 -0.021 0.000 1.101 155 D HN 1.033 nan 8.370 nan 0.000 0.493 156 Q N 0.920 120.708 119.800 -0.021 0.000 2.304 156 Q HA 0.454 4.794 4.340 -0.000 0.000 0.301 156 Q C 0.126 176.119 176.000 -0.011 0.000 1.063 156 Q CA 0.430 56.223 55.803 -0.017 0.000 0.947 156 Q CB -0.316 28.416 28.738 -0.010 0.000 1.201 156 Q HN 0.289 nan 8.270 nan 0.000 0.389 157 A N 2.390 125.194 122.820 -0.025 0.000 2.302 157 A HA 0.562 4.882 4.320 -0.000 0.000 0.295 157 A C -0.329 177.264 177.584 0.016 0.000 1.235 157 A CA -0.504 51.515 52.037 -0.031 0.000 0.876 157 A CB -0.042 18.907 19.000 -0.084 0.000 1.133 157 A HN 1.054 nan 8.150 nan 0.000 0.533 158 F N 4.508 124.405 119.950 -0.088 0.000 2.538 158 F HA 0.276 4.803 4.527 -0.000 0.000 0.382 158 F C 1.199 176.962 175.800 -0.062 0.000 1.069 158 F CA 0.597 58.554 58.000 -0.072 0.000 1.138 158 F CB 0.250 39.200 39.000 -0.082 0.000 1.068 158 F HN 0.610 nan 8.300 nan 0.000 0.556 159 T N 1.728 116.025 114.554 -0.429 0.000 2.922 159 T HA 0.197 4.547 4.350 -0.000 0.000 0.285 159 T C 1.122 175.532 174.700 -0.483 0.000 1.005 159 T CA -0.524 61.373 62.100 -0.338 0.000 1.061 159 T CB 1.433 70.162 68.868 -0.232 0.000 1.007 159 T HN 0.796 nan 8.240 nan 0.000 0.502 160 E N 1.001 121.053 120.200 -0.246 0.000 2.114 160 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 160 E C 2.169 178.608 176.600 -0.269 0.000 1.008 160 E CA 1.262 57.575 56.400 -0.146 0.000 0.810 160 E CB -0.037 29.678 29.700 0.025 0.000 0.739 160 E HN 0.712 nan 8.360 nan 0.000 0.456 161 R N 0.149 120.455 120.500 -0.323 0.000 2.152 161 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 161 R C 1.999 178.109 176.300 -0.316 0.000 1.117 161 R CA 1.547 57.434 56.100 -0.354 0.000 0.981 161 R CB 0.096 30.229 30.300 -0.278 0.000 0.870 161 R HN 0.287 nan 8.270 nan 0.000 0.451 162 E N -0.363 119.589 120.200 -0.415 0.000 2.072 162 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 162 E C 1.935 178.358 176.600 -0.295 0.000 0.982 162 E CA 0.986 57.143 56.400 -0.405 0.000 0.803 162 E CB -0.091 29.221 29.700 -0.646 0.000 0.755 162 E HN 0.366 nan 8.360 nan 0.000 0.453 163 A N 1.050 123.585 122.820 -0.475 0.000 1.972 163 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 163 A C 2.294 180.007 177.584 0.216 0.000 1.169 163 A CA 1.535 53.692 52.037 0.199 0.000 0.635 163 A CB -0.406 18.801 19.000 0.345 0.000 0.810 163 A HN 0.146 nan 8.150 nan 0.000 0.446 164 S N -0.629 115.089 115.700 0.031 0.000 2.387 164 S HA -0.094 4.376 4.470 -0.000 0.000 0.226 164 S C 1.664 176.272 174.600 0.012 0.000 1.026 164 S CA 1.049 59.244 58.200 -0.008 0.000 0.972 164 S CB -0.289 62.586 63.200 -0.542 0.000 0.814 164 S HN 0.681 nan 8.310 nan 0.000 0.477 165 E N 0.160 120.340 120.200 -0.035 0.000 2.515 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.201 165 E C 1.311 177.948 176.600 0.062 0.000 1.071 165 E CA 0.477 56.880 56.400 0.004 0.000 0.880 165 E CB -0.001 29.691 29.700 -0.013 0.000 0.828 165 E HN 0.562 nan 8.360 nan 0.000 0.540 166 I N -0.554 120.074 120.570 0.097 0.000 2.947 166 I HA -0.108 4.061 4.170 -0.000 0.000 0.263 166 I C 2.019 178.186 176.117 0.083 0.000 1.130 166 I CA 0.135 61.490 61.300 0.091 0.000 1.448 166 I CB 0.039 38.120 38.000 0.134 0.000 1.222 166 I HN 0.067 nan 8.210 nan 0.000 0.453 167 M N 1.121 120.815 119.600 0.157 0.000 2.108 167 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 167 M C 2.151 178.550 176.300 0.166 0.000 1.066 167 M CA 1.847 57.264 55.300 0.194 0.000 1.107 167 M CB -0.526 32.309 32.600 0.391 0.000 1.356 167 M HN -0.024 nan 8.290 nan 0.000 0.406 168 K N -1.330 119.159 120.400 0.148 0.000 2.097 168 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 168 K C 2.165 178.726 176.600 -0.065 0.000 1.049 168 K CA 1.588 57.925 56.287 0.082 0.000 0.933 168 K CB -0.313 32.225 32.500 0.064 0.000 0.717 168 K HN 0.289 nan 8.250 nan 0.000 0.442 169 S N 0.099 115.775 115.700 -0.040 0.000 2.419 169 S HA -0.053 4.416 4.470 -0.000 0.000 0.233 169 S C 1.637 176.108 174.600 -0.215 0.000 1.016 169 S CA 1.110 59.257 58.200 -0.088 0.000 0.974 169 S CB -0.199 63.033 63.200 0.054 0.000 0.786 169 S HN 0.358 nan 8.310 nan 0.000 0.492 170 I N -0.003 120.486 120.570 -0.135 0.000 3.172 170 I HA 0.199 4.369 4.170 -0.000 0.000 0.278 170 I C 2.635 178.644 176.117 -0.180 0.000 1.174 170 I CA 0.851 62.061 61.300 -0.149 0.000 1.445 170 I CB -1.321 36.615 38.000 -0.107 0.000 1.175 170 I HN 0.374 nan 8.210 nan 0.000 0.447 171 G N 0.894 109.627 108.800 -0.111 0.000 2.509 171 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 171 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 171 G C 1.509 176.356 174.900 -0.088 0.000 1.124 171 G CA 0.424 45.482 45.100 -0.071 0.000 0.776 171 G HN 0.351 nan 8.290 nan 0.000 0.547 172 E N 0.143 120.220 120.200 -0.205 0.000 2.076 172 E HA 0.158 4.507 4.350 -0.000 0.000 0.190 172 E C 2.803 179.307 176.600 -0.160 0.000 0.979 172 E CA 0.818 57.071 56.400 -0.244 0.000 0.807 172 E CB -0.110 29.207 29.700 -0.639 0.000 0.761 172 E HN 0.310 nan 8.360 nan 0.000 0.454 173 A N 0.631 123.315 122.820 -0.225 0.000 1.858 173 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 173 A C 2.029 179.593 177.584 -0.033 0.000 1.190 173 A CA 1.360 53.364 52.037 -0.054 0.000 0.617 173 A CB -0.630 18.326 19.000 -0.073 0.000 0.827 173 A HN 0.208 nan 8.150 nan 0.000 0.443 174 I N 0.046 120.506 120.570 -0.184 0.000 2.118 174 I HA -0.304 3.865 4.170 -0.000 0.000 0.241 174 I C 2.581 178.503 176.117 -0.326 0.000 1.070 174 I CA 1.855 62.916 61.300 -0.398 0.000 1.327 174 I CB -0.879 36.805 38.000 -0.528 0.000 1.034 174 I HN 0.464 nan 8.210 nan 0.000 0.405 175 Q N -1.085 118.630 119.800 -0.141 0.000 2.197 175 Q HA -0.274 4.066 4.340 -0.000 0.000 0.207 175 Q C 2.272 178.317 176.000 0.075 0.000 0.984 175 Q CA 1.838 57.636 55.803 -0.008 0.000 0.869 175 Q CB -0.151 28.614 28.738 0.045 0.000 0.906 175 Q HN 0.602 nan 8.270 nan 0.000 0.426 176 Y N 0.461 120.757 120.300 -0.008 0.000 2.138 176 Y HA -0.177 4.373 4.550 -0.000 0.000 0.286 176 Y C 1.990 177.938 175.900 0.079 0.000 1.115 176 Y CA 1.543 59.667 58.100 0.040 0.000 1.105 176 Y CB -0.301 38.184 38.460 0.042 0.000 1.004 176 Y HN 0.015 nan 8.280 nan 0.000 0.494 177 L N -0.585 120.807 121.223 0.282 0.000 1.990 177 L HA -0.334 4.006 4.340 -0.000 0.000 0.213 177 L C 2.390 179.411 176.870 0.251 0.000 1.072 177 L CA 2.187 57.191 54.840 0.274 0.000 0.755 177 L CB -1.352 40.895 42.059 0.312 0.000 0.889 177 L HN 0.371 nan 8.230 nan 0.000 0.432 178 H N 0.047 119.153 119.070 0.060 0.000 2.421 178 H HA -0.113 4.443 4.556 -0.000 0.000 0.298 178 H C 2.583 177.922 175.328 0.018 0.000 1.087 178 H CA 1.118 57.193 56.048 0.045 0.000 1.330 178 H CB 0.040 29.831 29.762 0.047 0.000 1.388 178 H HN 0.511 nan 8.280 nan 0.000 0.526 179 S N 1.395 117.157 115.700 0.102 0.000 2.447 179 S HA -0.067 4.403 4.470 -0.000 0.000 0.233 179 S C 1.789 176.371 174.600 -0.029 0.000 1.006 179 S CA 0.821 59.032 58.200 0.018 0.000 0.957 179 S CB -0.368 62.810 63.200 -0.037 0.000 0.773 179 S HN 0.539 nan 8.310 nan 0.000 0.507 180 I N -1.965 118.573 120.570 -0.054 0.000 3.904 180 I HA 0.343 4.513 4.170 -0.000 0.000 0.333 180 I C -0.561 175.577 176.117 0.035 0.000 1.361 180 I CA -0.282 60.995 61.300 -0.039 0.000 1.116 180 I CB -0.921 37.022 38.000 -0.094 0.000 1.028 180 I HN -0.023 nan 8.210 nan 0.000 0.398 181 N N 2.263 120.995 118.700 0.053 0.000 2.754 181 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 181 N C -0.568 174.983 175.510 0.067 0.000 1.093 181 N CA 0.817 53.899 53.050 0.053 0.000 0.699 181 N CB -1.722 36.794 38.487 0.048 0.000 1.016 181 N HN 0.583 nan 8.380 nan 0.000 0.552 182 I N 0.176 120.810 120.570 0.106 0.000 2.382 182 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 182 I C 0.390 176.597 176.117 0.150 0.000 1.002 182 I CA -0.773 60.614 61.300 0.145 0.000 1.135 182 I CB 1.761 39.891 38.000 0.217 0.000 1.288 182 I HN 0.150 nan 8.210 nan 0.000 0.448 183 A N 4.481 127.347 122.820 0.078 0.000 2.260 183 A HA 0.275 4.595 4.320 -0.000 0.000 0.312 183 A C 0.606 178.250 177.584 0.100 0.000 1.321 183 A CA -0.286 51.778 52.037 0.044 0.000 0.928 183 A CB -0.007 18.978 19.000 -0.026 0.000 1.158 183 A HN 0.881 nan 8.150 nan 0.000 0.542 184 H N 2.329 121.415 119.070 0.027 0.000 2.293 184 H HA -0.093 4.463 4.556 -0.000 0.000 0.300 184 H C 1.372 176.671 175.328 -0.048 0.000 1.082 184 H CA 2.512 58.480 56.048 -0.133 0.000 1.308 184 H CB -0.004 29.590 29.762 -0.280 0.000 1.375 184 H HN 0.859 nan 8.280 nan 0.000 0.495 185 R N -0.946 119.605 120.500 0.084 0.000 4.010 185 R HA -0.215 4.125 4.340 -0.000 0.000 0.409 185 R C -0.913 175.383 176.300 -0.008 0.000 1.120 185 R CA 1.191 57.316 56.100 0.043 0.000 1.244 185 R CB -1.491 28.837 30.300 0.047 0.000 1.799 185 R HN 0.518 nan 8.270 nan 0.000 0.559 186 D N -0.052 120.361 120.400 0.022 0.000 2.363 186 D HA 0.277 4.917 4.640 -0.000 0.000 0.258 186 D C -1.121 175.270 176.300 0.152 0.000 1.259 186 D CA -0.395 53.592 54.000 -0.022 0.000 0.921 186 D CB 1.153 41.867 40.800 -0.143 0.000 1.201 186 D HN -0.009 nan 8.370 nan 0.000 0.524 187 V N 4.592 124.564 119.914 0.098 0.000 2.284 187 V HA 0.503 4.623 4.120 -0.000 0.000 0.274 187 V C 0.093 176.204 176.094 0.028 0.000 1.023 187 V CA -0.701 61.636 62.300 0.061 0.000 0.808 187 V CB 0.597 32.432 31.823 0.021 0.000 1.035 187 V HN 0.464 nan 8.190 nan 0.000 0.445 188 K N 4.217 124.628 120.400 0.020 0.000 2.509 188 K HA 0.621 4.941 4.320 -0.000 0.000 0.266 188 K C -2.737 173.867 176.600 0.006 0.000 0.987 188 K CA -1.702 54.573 56.287 -0.021 0.000 0.868 188 K CB 2.454 34.917 32.500 -0.063 0.000 1.421 188 K HN 0.082 nan 8.250 nan 0.000 0.444 189 P HA -0.252 nan 4.420 nan 0.000 0.218 189 P C 0.546 177.895 177.300 0.081 0.000 1.165 189 P CA 1.798 64.935 63.100 0.061 0.000 0.922 189 P CB 0.018 31.667 31.700 -0.085 0.000 0.794 190 E N -0.792 119.421 120.200 0.021 0.000 2.393 190 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 190 E C 1.131 177.779 176.600 0.079 0.000 1.025 190 E CA 1.098 57.525 56.400 0.045 0.000 0.856 190 E CB -1.133 28.574 29.700 0.012 0.000 0.771 190 E HN 0.566 nan 8.360 nan 0.000 0.526 191 N N -0.553 118.200 118.700 0.088 0.000 2.184 191 N HA 0.175 4.915 4.740 -0.000 0.000 0.206 191 N C -0.673 174.900 175.510 0.106 0.000 1.151 191 N CA -0.194 52.928 53.050 0.121 0.000 0.878 191 N CB 0.611 39.189 38.487 0.152 0.000 1.014 191 N HN 0.015 nan 8.380 nan 0.000 0.512 192 L N 1.692 122.969 121.223 0.090 0.000 2.307 192 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 192 L C -0.765 176.132 176.870 0.046 0.000 1.023 192 L CA -0.578 54.295 54.840 0.054 0.000 0.810 192 L CB 1.328 43.422 42.059 0.059 0.000 1.231 192 L HN -0.122 nan 8.230 nan 0.000 0.423 193 L N 2.139 123.366 121.223 0.007 0.000 2.465 193 L HA 0.517 4.857 4.340 -0.000 0.000 0.257 193 L C -1.133 175.716 176.870 -0.036 0.000 0.988 193 L CA -0.634 54.220 54.840 0.022 0.000 0.827 193 L CB 2.238 44.349 42.059 0.086 0.000 1.397 193 L HN 0.338 nan 8.230 nan 0.000 0.410 194 Y N -0.486 119.842 120.300 0.047 0.000 2.374 194 Y HA 0.259 4.809 4.550 -0.000 0.000 0.322 194 Y C 1.395 177.313 175.900 0.030 0.000 1.275 194 Y CA -0.114 58.007 58.100 0.035 0.000 1.307 194 Y CB 1.863 40.339 38.460 0.026 0.000 1.282 194 Y HN 0.663 nan 8.280 nan 0.000 0.509 195 T N -1.720 112.982 114.554 0.246 0.000 2.866 195 T HA 0.020 4.370 4.350 -0.000 0.000 0.250 195 T C 0.681 175.431 174.700 0.084 0.000 1.033 195 T CA 0.530 62.705 62.100 0.126 0.000 1.145 195 T CB -0.122 68.799 68.868 0.088 0.000 0.866 195 T HN 0.389 nan 8.240 nan 0.000 0.434 196 S N 0.009 115.747 115.700 0.062 0.000 2.647 196 S HA 0.439 4.909 4.470 -0.000 0.000 0.284 196 S C 1.001 175.590 174.600 -0.017 0.000 1.134 196 S CA -0.754 57.455 58.200 0.016 0.000 1.027 196 S CB 1.240 64.437 63.200 -0.006 0.000 1.180 196 S HN 0.061 nan 8.310 nan 0.000 0.521 197 K N 0.012 120.386 120.400 -0.043 0.000 2.367 197 K HA 0.202 4.522 4.320 -0.000 0.000 0.195 197 K C 0.225 176.756 176.600 -0.115 0.000 1.060 197 K CA 0.222 56.461 56.287 -0.079 0.000 1.022 197 K CB 0.323 32.799 32.500 -0.040 0.000 0.894 197 K HN 0.367 nan 8.250 nan 0.000 0.540 198 R N 1.001 121.448 120.500 -0.087 0.000 2.527 198 R HA 0.364 4.704 4.340 -0.000 0.000 0.243 198 R C -2.163 174.075 176.300 -0.102 0.000 1.206 198 R CA -1.784 54.266 56.100 -0.083 0.000 1.134 198 R CB -1.294 28.976 30.300 -0.051 0.000 1.347 198 R HN -0.069 nan 8.270 nan 0.000 0.580 199 P HA 0.188 nan 4.420 nan 0.000 0.276 199 P C 0.195 177.469 177.300 -0.043 0.000 1.252 199 P CA 0.296 63.355 63.100 -0.069 0.000 0.802 199 P CB 0.189 31.860 31.700 -0.048 0.000 1.035 200 N N -2.209 116.476 118.700 -0.025 0.000 2.829 200 N HA -0.070 4.670 4.740 -0.000 0.000 0.250 200 N C 0.195 175.712 175.510 0.011 0.000 1.090 200 N CA 0.716 53.764 53.050 -0.004 0.000 0.781 200 N CB -2.217 36.265 38.487 -0.010 0.000 1.124 200 N HN 0.796 nan 8.380 nan 0.000 0.559 201 A N -0.311 122.519 122.820 0.017 0.000 2.276 201 A HA 0.814 5.134 4.320 -0.000 0.000 0.316 201 A C 0.427 178.120 177.584 0.182 0.000 1.229 201 A CA -0.352 51.722 52.037 0.062 0.000 0.851 201 A CB 0.589 19.602 19.000 0.021 0.000 1.165 201 A HN 0.774 nan 8.150 nan 0.000 0.513 202 I N 1.140 121.799 120.570 0.148 0.000 2.797 202 I HA 0.287 4.457 4.170 -0.000 0.000 0.310 202 I C -0.369 175.840 176.117 0.152 0.000 0.990 202 I CA -0.569 60.818 61.300 0.144 0.000 1.228 202 I CB 1.542 39.561 38.000 0.032 0.000 1.406 202 I HN 0.603 nan 8.210 nan 0.000 0.534 203 L N 5.609 126.850 121.223 0.030 0.000 2.280 203 L HA 0.383 4.723 4.340 -0.000 0.000 0.287 203 L C -0.736 176.126 176.870 -0.014 0.000 1.023 203 L CA -0.189 54.587 54.840 -0.107 0.000 0.819 203 L CB 0.307 42.115 42.059 -0.418 0.000 1.212 203 L HN 0.462 nan 8.230 nan 0.000 0.420 204 K N 5.433 125.836 120.400 0.005 0.000 2.318 204 K HA 0.678 4.998 4.320 -0.000 0.000 0.249 204 K C -1.018 175.608 176.600 0.044 0.000 0.942 204 K CA -0.949 55.356 56.287 0.030 0.000 0.808 204 K CB 2.211 34.719 32.500 0.014 0.000 1.189 204 K HN 0.505 nan 8.250 nan 0.000 0.428 205 L N -1.536 119.726 121.223 0.065 0.000 2.397 205 L HA 0.747 5.087 4.340 -0.000 0.000 0.266 205 L C 0.088 177.084 176.870 0.209 0.000 1.040 205 L CA -0.691 54.200 54.840 0.085 0.000 0.800 205 L CB 1.617 43.672 42.059 -0.008 0.000 1.324 205 L HN 0.732 nan 8.230 nan 0.000 0.469 206 T N -1.798 112.921 114.554 0.276 0.000 2.778 206 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 206 T C -1.508 173.505 174.700 0.522 0.000 1.144 206 T CA -0.047 62.279 62.100 0.377 0.000 1.010 206 T CB 1.114 70.132 68.868 0.249 0.000 1.325 206 T HN 0.978 nan 8.240 nan 0.000 0.515 207 D N 0.762 121.469 120.400 0.512 0.000 3.357 207 D HA -0.144 4.496 4.640 -0.000 0.000 0.238 207 D C -0.461 176.146 176.300 0.511 0.000 1.126 207 D CA 0.388 54.649 54.000 0.436 0.000 0.984 207 D CB -1.093 39.882 40.800 0.292 0.000 0.925 207 D HN 0.376 nan 8.370 nan 0.000 0.414 208 F N 0.644 120.703 119.950 0.182 0.000 2.663 208 F HA 0.340 4.867 4.527 -0.000 0.000 0.299 208 F C 2.341 178.128 175.800 -0.022 0.000 1.143 208 F CA 0.204 58.196 58.000 -0.013 0.000 1.387 208 F CB 0.062 39.105 39.000 0.072 0.000 1.019 208 F HN 0.369 nan 8.300 nan 0.000 0.523 209 G N -0.042 108.868 108.800 0.182 0.000 2.550 209 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.222 209 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.222 209 G C 1.082 175.752 174.900 -0.383 0.000 1.113 209 G CA 0.988 46.039 45.100 -0.081 0.000 0.748 209 G HN 0.374 nan 8.290 nan 0.000 0.585 210 F N 0.850 120.736 119.950 -0.106 0.000 2.698 210 F HA 0.646 5.173 4.527 -0.000 0.000 0.304 210 F C 1.307 177.030 175.800 -0.129 0.000 1.108 210 F CA -0.945 56.989 58.000 -0.111 0.000 1.263 210 F CB 0.187 39.114 39.000 -0.121 0.000 1.013 210 F HN 0.215 nan 8.300 nan 0.000 0.532 211 A N 1.302 124.111 122.820 -0.018 0.000 2.327 211 A HA 0.627 4.947 4.320 -0.000 0.000 0.255 211 A C 0.356 177.979 177.584 0.065 0.000 1.099 211 A CA 0.031 52.062 52.037 -0.009 0.000 0.801 211 A CB 0.663 19.692 19.000 0.048 0.000 1.062 211 A HN 0.454 nan 8.150 nan 0.000 0.496 212 K N -0.734 119.713 120.400 0.079 0.000 2.580 212 K HA 0.391 4.711 4.320 -0.000 0.000 0.288 212 K C -1.596 175.049 176.600 0.075 0.000 1.041 212 K CA -0.629 55.703 56.287 0.075 0.000 0.855 212 K CB 0.602 33.139 32.500 0.061 0.000 1.543 212 K HN 0.526 nan 8.250 nan 0.000 0.388 213 E N 1.255 121.492 120.200 0.061 0.000 2.081 213 E HA 0.181 4.531 4.350 -0.000 0.000 0.276 213 E C -0.949 175.674 176.600 0.038 0.000 0.950 213 E CA -0.731 55.703 56.400 0.056 0.000 0.776 213 E CB 1.785 31.518 29.700 0.056 0.000 1.094 213 E HN 0.500 nan 8.360 nan 0.000 0.402 214 T N 1.221 115.791 114.554 0.026 0.000 2.912 214 T HA 0.252 4.602 4.350 -0.000 0.000 0.280 214 T C -0.058 174.660 174.700 0.029 0.000 0.989 214 T CA -0.243 61.865 62.100 0.013 0.000 0.995 214 T CB 1.406 70.257 68.868 -0.029 0.000 1.077 214 T HN 0.361 nan 8.240 nan 0.000 0.531 215 T N 1.468 116.045 114.554 0.040 0.000 3.734 215 T HA 0.410 4.760 4.350 -0.000 0.000 0.238 215 T C 0.109 174.858 174.700 0.083 0.000 1.205 215 T CA 0.577 62.710 62.100 0.054 0.000 1.606 215 T CB -1.080 67.817 68.868 0.049 0.000 0.832 215 T HN 1.183 nan 8.240 nan 0.000 0.655 216 S N 0.849 116.597 115.700 0.080 0.000 3.149 216 S HA -0.170 4.300 4.470 -0.000 0.000 0.276 216 S C 0.041 174.687 174.600 0.076 0.000 1.312 216 S CA 0.867 59.107 58.200 0.067 0.000 0.994 216 S CB -2.081 61.147 63.200 0.047 0.000 1.217 216 S HN 0.876 nan 8.310 nan 0.000 0.681 217 H N 1.268 120.352 119.070 0.022 0.000 3.039 217 H HA 0.796 5.352 4.556 -0.000 0.000 0.234 217 H C 0.407 175.753 175.328 0.031 0.000 1.570 217 H CA 0.505 56.568 56.048 0.025 0.000 1.674 217 H CB 0.870 30.646 29.762 0.024 0.000 1.538 217 H HN 0.580 nan 8.280 nan 0.000 0.963 218 N N -1.217 117.734 118.700 0.417 0.000 3.545 218 N HA 0.098 4.838 4.740 -0.000 0.000 0.227 218 N C -1.833 173.871 175.510 0.324 0.000 1.380 218 N CA -0.571 52.601 53.050 0.203 0.000 0.892 218 N CB 1.670 40.129 38.487 -0.047 0.000 1.441 218 N HN 0.360 nan 8.380 nan 0.000 0.497 219 S N 0.976 116.778 115.700 0.170 0.000 2.775 219 S HA 0.714 5.183 4.470 -0.000 0.000 0.277 219 S C -1.133 173.530 174.600 0.105 0.000 1.156 219 S CA -0.374 57.914 58.200 0.147 0.000 1.081 219 S CB 0.699 63.973 63.200 0.123 0.000 1.054 219 S HN 0.355 nan 8.310 nan 0.000 0.482 220 L N 2.188 123.471 121.223 0.100 0.000 2.403 220 L HA 1.001 5.341 4.340 -0.000 0.000 0.253 220 L C 0.057 176.971 176.870 0.073 0.000 1.045 220 L CA -0.094 54.793 54.840 0.078 0.000 0.845 220 L CB 2.015 44.112 42.059 0.065 0.000 1.447 220 L HN 0.773 nan 8.230 nan 0.000 0.411 221 T N -1.302 113.290 114.554 0.064 0.000 3.128 221 T HA 0.768 5.118 4.350 -0.000 0.000 0.363 221 T C -0.533 174.201 174.700 0.057 0.000 1.610 221 T CA 0.343 62.478 62.100 0.060 0.000 1.126 221 T CB 1.167 70.071 68.868 0.060 0.000 1.416 221 T HN 1.017 nan 8.240 nan 0.000 0.480 222 T N 0.776 115.363 114.554 0.054 0.000 2.646 222 T HA 0.870 5.220 4.350 -0.000 0.000 0.297 222 T C -1.251 173.482 174.700 0.055 0.000 1.363 222 T CA 0.440 62.572 62.100 0.054 0.000 1.056 222 T CB -0.596 68.300 68.868 0.048 0.000 1.779 222 T HN 0.570 nan 8.240 nan 0.000 0.459 223 P HA 0.143 nan 4.420 nan 0.000 0.213 223 P C 0.491 177.835 177.300 0.072 0.000 1.170 223 P CA 1.667 64.801 63.100 0.056 0.000 0.898 223 P CB -0.597 31.133 31.700 0.050 0.000 0.787 224 C N -2.537 116.816 119.300 0.088 0.000 2.985 224 C HA 0.692 5.152 4.460 -0.000 0.000 0.314 224 C C 0.310 175.409 174.990 0.182 0.000 1.215 224 C CA -1.838 57.258 59.018 0.131 0.000 1.414 224 C CB 0.568 28.377 27.740 0.115 0.000 1.842 224 C HN 0.502 nan 8.230 nan 0.000 0.477 225 Y N 1.881 122.198 120.300 0.028 0.000 2.262 225 Y HA 0.762 5.312 4.550 -0.000 0.000 0.368 225 Y C 0.305 176.226 175.900 0.035 0.000 1.352 225 Y CA 0.307 58.428 58.100 0.033 0.000 1.760 225 Y CB 0.470 38.951 38.460 0.034 0.000 1.627 225 Y HN 0.818 nan 8.280 nan 0.000 0.606 226 T N -0.983 112.964 114.554 -1.011 0.000 2.612 226 T HA 0.399 4.749 4.350 -0.000 0.000 0.296 226 T C -2.163 171.874 174.700 -1.106 0.000 1.148 226 T CA -0.392 61.064 62.100 -1.074 0.000 1.077 226 T CB 0.914 69.564 68.868 -0.364 0.000 1.591 226 T HN 0.494 nan 8.240 nan 0.000 0.479 227 P HA 0.316 nan 4.420 nan 0.000 0.220 227 P C 0.159 177.373 177.300 -0.143 0.000 1.154 227 P CA 0.744 63.681 63.100 -0.272 0.000 0.837 227 P CB -0.331 31.268 31.700 -0.169 0.000 0.815 228 Y N -1.198 119.046 120.300 -0.093 0.000 2.784 228 Y HA 0.234 4.784 4.550 -0.000 0.000 0.355 228 Y C 2.257 178.154 175.900 -0.005 0.000 1.198 228 Y CA 0.516 58.597 58.100 -0.031 0.000 1.588 228 Y CB -1.084 37.359 38.460 -0.029 0.000 1.220 228 Y HN 0.388 nan 8.280 nan 0.000 0.517 229 Y N 2.889 123.356 120.300 0.277 0.000 2.030 229 Y HA 0.160 4.710 4.550 -0.000 0.000 0.274 229 Y C 0.988 177.065 175.900 0.295 0.000 1.153 229 Y CA 1.526 59.876 58.100 0.417 0.000 1.115 229 Y CB -0.884 37.769 38.460 0.322 0.000 0.969 229 Y HN 0.527 nan 8.280 nan 0.000 0.488 230 V N -2.375 117.668 119.914 0.214 0.000 3.225 230 V HA 0.892 5.012 4.120 -0.000 0.000 0.293 230 V C -0.468 175.680 176.094 0.090 0.000 1.405 230 V CA -1.059 61.324 62.300 0.139 0.000 1.038 230 V CB 1.136 33.031 31.823 0.121 0.000 1.123 230 V HN 2.082 nan 8.190 nan 0.000 0.447 231 A N 2.454 125.302 122.820 0.047 0.000 2.428 231 A HA 1.028 5.348 4.320 -0.000 0.000 0.304 231 A C -3.125 174.460 177.584 0.001 0.000 1.085 231 A CA 0.099 52.141 52.037 0.008 0.000 0.605 231 A CB 0.636 19.612 19.000 -0.039 0.000 1.393 231 A HN 1.759 nan 8.150 nan 0.000 0.541 232 P HA 0.984 nan 4.420 nan 0.000 0.300 232 P C -0.685 176.600 177.300 -0.024 0.000 1.306 232 P CA 0.435 63.524 63.100 -0.019 0.000 1.113 232 P CB 1.944 33.630 31.700 -0.025 0.000 1.615 233 E N -1.437 118.746 120.200 -0.028 0.000 2.357 233 E HA 0.577 4.927 4.350 -0.000 0.000 0.264 233 E C -0.848 175.727 176.600 -0.042 0.000 1.164 233 E CA -0.273 56.111 56.400 -0.027 0.000 0.893 233 E CB 0.130 29.818 29.700 -0.021 0.000 1.619 233 E HN 0.658 nan 8.360 nan 0.000 0.464 234 V N 0.564 120.450 119.914 -0.047 0.000 2.364 234 V HA 0.642 4.762 4.120 -0.000 0.000 0.252 234 V C 1.025 177.059 176.094 -0.100 0.000 1.075 234 V CA 0.622 62.884 62.300 -0.063 0.000 1.033 234 V CB -0.464 nan 31.823 nan 0.000 1.116 234 V HN 1.727 nan 8.190 nan 0.000 0.488 235 L N 5.265 126.416 121.223 -0.120 0.000 2.423 235 L HA 0.823 5.163 4.340 -0.000 0.000 0.249 235 L C 0.712 177.446 176.870 -0.227 0.000 1.276 235 L CA 0.469 55.190 54.840 -0.198 0.000 1.199 235 L CB -0.559 nan 42.059 nan 0.000 1.407 235 L HN 0.955 nan 8.230 nan 0.000 0.410 236 G N -0.059 108.609 108.800 -0.219 0.000 3.267 236 G HA2 0.963 4.923 3.960 -0.000 0.000 0.200 236 G HA3 0.963 4.923 3.960 -0.000 0.000 0.200 236 G C -2.068 172.663 174.900 -0.281 0.000 1.603 236 G CA 0.330 45.268 45.100 -0.269 0.000 0.753 236 G HN 1.073 nan 8.290 nan 0.000 0.755 237 P HA 0.176 nan 4.420 nan 0.000 0.268 237 P C -0.729 176.576 177.300 0.008 0.000 0.866 237 P CA 0.618 63.703 63.100 -0.026 0.000 1.294 237 P CB -0.315 31.342 31.700 -0.071 0.000 1.326 238 E N 0.068 120.261 120.200 -0.013 0.000 2.501 238 E HA -0.145 4.205 4.350 -0.000 0.000 0.203 238 E C 1.196 177.798 176.600 0.003 0.000 1.072 238 E CA 1.799 58.208 56.400 0.015 0.000 0.885 238 E CB -0.053 29.696 29.700 0.083 0.000 0.813 238 E HN 0.337 nan 8.360 nan 0.000 0.556 239 K N -0.823 119.563 120.400 -0.023 0.000 2.524 239 K HA 0.048 4.368 4.320 -0.000 0.000 0.210 239 K C 1.627 178.253 176.600 0.044 0.000 1.340 239 K CA 0.075 56.356 56.287 -0.009 0.000 0.880 239 K CB -0.372 32.080 32.500 -0.080 0.000 1.616 239 K HN -0.038 nan 8.250 nan 0.000 0.457 240 Y N 2.814 123.070 120.300 -0.073 0.000 2.139 240 Y HA -0.353 4.197 4.550 -0.000 0.000 0.282 240 Y C 1.531 177.402 175.900 -0.047 0.000 1.179 240 Y CA 2.158 60.225 58.100 -0.054 0.000 1.161 240 Y CB -0.255 38.169 38.460 -0.061 0.000 0.970 240 Y HN 0.197 nan 8.280 nan 0.000 0.511 241 D N 0.053 120.608 120.400 0.258 0.000 2.092 241 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 241 D C 2.076 178.381 176.300 0.009 0.000 0.994 241 D CA 1.849 55.937 54.000 0.145 0.000 0.828 241 D CB -0.194 40.646 40.800 0.066 0.000 0.963 241 D HN 0.448 nan 8.370 nan 0.000 0.450 242 K N 0.341 120.705 120.400 -0.060 0.000 2.103 242 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 242 K C 1.983 178.593 176.600 0.016 0.000 1.048 242 K CA 0.834 57.051 56.287 -0.117 0.000 0.930 242 K CB -0.126 32.285 32.500 -0.148 0.000 0.716 242 K HN -0.067 nan 8.250 nan 0.000 0.444 243 S N 0.471 116.154 115.700 -0.029 0.000 2.653 243 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 243 S C 1.337 175.904 174.600 -0.056 0.000 0.970 243 S CA 0.385 58.556 58.200 -0.048 0.000 0.947 243 S CB -0.269 62.855 63.200 -0.127 0.000 0.771 243 S HN 0.343 nan 8.310 nan 0.000 0.538 244 C N 0.815 120.094 119.300 -0.035 0.000 2.906 244 C HA 0.225 4.685 4.460 -0.000 0.000 0.274 244 C C 1.852 176.910 174.990 0.112 0.000 1.257 244 C CA -0.540 58.473 59.018 -0.008 0.000 1.695 244 C CB -0.656 27.058 27.740 -0.043 0.000 1.958 244 C HN 0.491 nan 8.230 nan 0.000 0.619 245 D N 0.321 120.794 120.400 0.122 0.000 2.414 245 D HA 0.050 4.690 4.640 -0.000 0.000 0.237 245 D C 1.934 178.270 176.300 0.061 0.000 0.975 245 D CA 0.812 54.886 54.000 0.124 0.000 0.917 245 D CB -0.252 40.671 40.800 0.206 0.000 1.061 245 D HN 0.185 nan 8.370 nan 0.000 0.480 246 M N -0.158 119.469 119.600 0.045 0.000 2.144 246 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 246 M C 1.803 178.096 176.300 -0.012 0.000 1.067 246 M CA 1.325 56.597 55.300 -0.047 0.000 1.095 246 M CB -0.253 32.334 32.600 -0.022 0.000 1.365 246 M HN 0.218 nan 8.290 nan 0.000 0.406 247 W N -0.020 121.222 121.300 -0.097 0.000 2.355 247 W HA -0.215 4.445 4.660 -0.000 0.000 0.309 247 W C 2.334 178.797 176.519 -0.093 0.000 1.206 247 W CA 2.255 59.542 57.345 -0.096 0.000 1.284 247 W CB -0.605 28.798 29.460 -0.095 0.000 1.145 247 W HN 0.235 nan 8.180 nan 0.000 0.502 248 S N 0.843 116.636 115.700 0.154 0.000 2.387 248 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 248 S C 1.918 176.407 174.600 -0.185 0.000 1.035 248 S CA 1.473 59.658 58.200 -0.024 0.000 1.014 248 S CB -0.896 62.369 63.200 0.108 0.000 0.836 248 S HN 0.313 nan 8.310 nan 0.000 0.466 249 L N 1.231 122.354 121.223 -0.168 0.000 1.993 249 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 249 L C 2.824 179.561 176.870 -0.222 0.000 1.074 249 L CA 1.869 56.590 54.840 -0.198 0.000 0.746 249 L CB -1.635 40.255 42.059 -0.281 0.000 0.896 249 L HN 0.487 nan 8.230 nan 0.000 0.435 250 G N -0.727 107.917 108.800 -0.260 0.000 2.440 250 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 250 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 250 G C 1.476 176.161 174.900 -0.359 0.000 1.154 250 G CA 0.879 45.827 45.100 -0.252 0.000 0.767 250 G HN 0.292 nan 8.290 nan 0.000 0.552 251 V N 0.713 120.292 119.914 -0.558 0.000 3.383 251 V HA -0.028 4.092 4.120 -0.000 0.000 0.272 251 V C 2.256 178.133 176.094 -0.362 0.000 1.181 251 V CA 0.689 62.576 62.300 -0.689 0.000 1.171 251 V CB -0.180 30.859 31.823 -1.307 0.000 0.800 251 V HN 0.247 nan 8.190 nan 0.000 0.515 252 I N -1.178 119.266 120.570 -0.210 0.000 3.172 252 I HA 0.073 4.243 4.170 -0.000 0.000 0.278 252 I C 2.010 178.157 176.117 0.050 0.000 1.174 252 I CA 1.075 62.368 61.300 -0.012 0.000 1.445 252 I CB -0.456 37.558 38.000 0.024 0.000 1.175 252 I HN 0.250 nan 8.210 nan 0.000 0.447 253 M N -0.894 118.701 119.600 -0.008 0.000 2.213 253 M HA -0.285 4.195 4.480 -0.000 0.000 0.263 253 M C 2.274 178.598 176.300 0.039 0.000 1.062 253 M CA 1.846 57.165 55.300 0.032 0.000 1.105 253 M CB -0.154 32.445 32.600 -0.002 0.000 1.385 253 M HN 0.240 nan 8.290 nan 0.000 0.417 254 Y N 0.505 120.716 120.300 -0.150 0.000 2.206 254 Y HA -0.056 4.493 4.550 -0.000 0.000 0.292 254 Y C 1.696 177.554 175.900 -0.071 0.000 1.123 254 Y CA 1.633 59.633 58.100 -0.166 0.000 1.142 254 Y CB -0.105 38.111 38.460 -0.407 0.000 1.006 254 Y HN 0.156 nan 8.280 nan 0.000 0.518 255 I N -0.125 120.551 120.570 0.177 0.000 3.001 255 I HA -0.218 3.952 4.170 -0.000 0.000 0.268 255 I C 1.902 178.118 176.117 0.166 0.000 1.267 255 I CA 0.801 62.203 61.300 0.170 0.000 1.472 255 I CB -0.239 37.877 38.000 0.195 0.000 1.089 255 I HN 0.292 nan 8.210 nan 0.000 0.468 256 L N -0.191 121.097 121.223 0.107 0.000 2.202 256 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 256 L C 2.334 179.213 176.870 0.015 0.000 1.083 256 L CA 0.679 55.519 54.840 -0.000 0.000 0.790 256 L CB 0.045 42.129 42.059 0.042 0.000 0.942 256 L HN 0.228 nan 8.230 nan 0.000 0.452 257 L N -1.408 119.821 121.223 0.011 0.000 2.084 257 L HA -0.137 4.203 4.340 -0.000 0.000 0.202 257 L C 2.119 178.978 176.870 -0.018 0.000 1.074 257 L CA 1.172 56.025 54.840 0.022 0.000 0.757 257 L CB -0.280 41.773 42.059 -0.009 0.000 0.918 257 L HN 0.395 nan 8.230 nan 0.000 0.444 258 C N -0.840 118.379 119.300 -0.135 0.000 2.912 258 C HA 0.367 4.827 4.460 -0.000 0.000 0.274 258 C C 1.701 176.664 174.990 -0.045 0.000 1.248 258 C CA 0.023 59.035 59.018 -0.010 0.000 1.694 258 C CB -0.270 27.475 27.740 0.009 0.000 2.024 258 C HN 0.789 nan 8.230 nan 0.000 0.605 259 G N 0.002 108.733 108.800 -0.115 0.000 2.166 259 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 259 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 259 G C -0.131 174.651 174.900 -0.196 0.000 0.986 259 G CA 0.555 45.555 45.100 -0.167 0.000 0.683 259 G HN 0.535 nan 8.290 nan 0.000 0.527 260 Y N 0.820 121.074 120.300 -0.077 0.000 2.496 260 Y HA 0.657 5.207 4.550 -0.000 0.000 0.325 260 Y C -1.864 174.182 175.900 0.243 0.000 1.271 260 Y CA -1.903 56.230 58.100 0.054 0.000 1.368 260 Y CB 1.940 40.437 38.460 0.062 0.000 1.415 260 Y HN 0.056 nan 8.280 nan 0.000 0.527 261 P HA 0.299 nan 4.420 nan 0.000 0.313 261 P C -2.619 174.281 177.300 -0.665 0.000 1.452 261 P CA -2.426 60.413 63.100 -0.434 0.000 1.129 261 P CB 2.717 33.743 31.700 -1.124 0.000 1.417 262 P HA -0.062 nan 4.420 nan 0.000 0.234 262 P C 0.143 177.408 177.300 -0.058 0.000 1.162 262 P CA 1.057 63.743 63.100 -0.689 0.000 0.759 262 P CB -0.320 31.024 31.700 -0.593 0.000 0.813 285 E N 0.780 120.913 120.200 -0.111 0.000 2.260 285 E HA 0.442 4.792 4.350 -0.000 0.000 0.266 285 E C -1.951 174.738 176.600 0.148 0.000 0.887 285 E CA -0.599 55.777 56.400 -0.040 0.000 0.777 285 E CB 1.354 31.072 29.700 0.030 0.000 1.205 285 E HN 0.472 nan 8.360 nan 0.000 0.414 286 F N 3.945 124.003 119.950 0.180 0.000 2.403 286 F HA 0.301 4.828 4.527 -0.000 0.000 0.320 286 F C -1.249 174.619 175.800 0.113 0.000 1.176 286 F CA -1.126 57.033 58.000 0.264 0.000 1.206 286 F CB 0.221 39.309 39.000 0.146 0.000 1.235 286 F HN 0.382 nan 8.300 nan 0.000 0.565 287 P HA -0.056 nan 4.420 nan 0.000 0.272 287 P C -0.923 176.458 177.300 0.136 0.000 1.254 287 P CA -0.298 62.871 63.100 0.116 0.000 0.795 287 P CB 0.441 32.206 31.700 0.107 0.000 1.022 288 N N 0.422 119.202 118.700 0.133 0.000 3.034 288 N HA 0.155 4.895 4.740 -0.000 0.000 0.265 288 N C -1.707 173.796 175.510 -0.012 0.000 1.166 288 N CA -2.176 50.910 53.050 0.060 0.000 1.081 288 N CB -0.593 37.935 38.487 0.068 0.000 1.378 288 N HN 0.092 nan 8.380 nan 0.000 0.520 289 P HA -0.188 nan 4.420 nan 0.000 0.228 289 P C 1.025 178.342 177.300 0.028 0.000 1.143 289 P CA 1.316 64.430 63.100 0.024 0.000 0.771 289 P CB 0.010 31.695 31.700 -0.025 0.000 0.764 290 E N -2.121 118.064 120.200 -0.025 0.000 2.118 290 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 290 E C 0.628 177.301 176.600 0.123 0.000 0.992 290 E CA 0.987 57.349 56.400 -0.064 0.000 0.804 290 E CB -1.031 28.452 29.700 -0.361 0.000 0.741 290 E HN 0.251 nan 8.360 nan 0.000 0.458 291 W N 0.487 121.783 121.300 -0.007 0.000 2.416 291 W HA 0.489 5.149 4.660 -0.000 0.000 0.294 291 W C 0.874 177.388 176.519 -0.008 0.000 0.966 291 W CA -0.655 56.675 57.345 -0.026 0.000 1.686 291 W CB 0.558 29.998 29.460 -0.033 0.000 1.612 291 W HN 0.532 nan 8.180 nan 0.000 0.420 292 S N 0.584 116.411 115.700 0.211 0.000 3.018 292 S HA -0.266 4.204 4.470 -0.000 0.000 0.274 292 S C -0.203 174.506 174.600 0.181 0.000 1.300 292 S CA 1.895 60.222 58.200 0.212 0.000 1.179 292 S CB -1.658 61.652 63.200 0.183 0.000 1.427 292 S HN 0.865 nan 8.310 nan 0.000 0.668 293 E N 0.239 120.536 120.200 0.163 0.000 3.303 293 E HA 0.585 4.935 4.350 -0.000 0.000 0.215 293 E C 0.041 176.685 176.600 0.073 0.000 1.181 293 E CA -0.083 56.385 56.400 0.114 0.000 0.998 293 E CB 0.547 30.317 29.700 0.116 0.000 1.312 293 E HN 1.980 nan 8.360 nan 0.000 0.412 294 V N 0.371 120.331 119.914 0.076 0.000 2.381 294 V HA 0.611 4.731 4.120 -0.000 0.000 0.257 294 V C 0.404 176.544 176.094 0.077 0.000 1.057 294 V CA 0.056 62.390 62.300 0.057 0.000 1.013 294 V CB -0.283 31.574 31.823 0.058 0.000 1.069 294 V HN 0.677 nan 8.190 nan 0.000 0.484 295 S N 4.215 119.950 115.700 0.058 0.000 2.690 295 S HA 0.595 5.065 4.470 -0.000 0.000 0.291 295 S C -0.019 174.582 174.600 0.003 0.000 1.138 295 S CA -0.835 57.400 58.200 0.059 0.000 1.013 295 S CB 1.413 64.651 63.200 0.063 0.000 1.053 295 S HN 0.915 nan 8.310 nan 0.000 0.539 296 E N 1.063 121.281 120.200 0.030 0.000 2.410 296 E HA 0.068 4.418 4.350 -0.000 0.000 0.255 296 E C 0.685 177.247 176.600 -0.064 0.000 1.194 296 E CA -0.516 55.888 56.400 0.007 0.000 0.955 296 E CB 0.330 30.071 29.700 0.068 0.000 0.988 296 E HN 0.815 nan 8.360 nan 0.000 0.461 297 E N 0.779 120.943 120.200 -0.060 0.000 2.347 297 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 297 E C 1.687 178.249 176.600 -0.063 0.000 1.008 297 E CA 0.463 56.806 56.400 -0.094 0.000 0.852 297 E CB -0.312 29.350 29.700 -0.062 0.000 0.783 297 E HN 0.325 nan 8.360 nan 0.000 0.505 298 V N 0.852 120.753 119.914 -0.022 0.000 3.041 298 V HA -0.090 4.029 4.120 -0.000 0.000 0.260 298 V C 1.971 178.010 176.094 -0.092 0.000 1.105 298 V CA 1.398 63.703 62.300 0.007 0.000 1.125 298 V CB -0.311 31.566 31.823 0.091 0.000 0.730 298 V HN 0.074 nan 8.190 nan 0.000 0.479 299 K N 0.028 120.353 120.400 -0.126 0.000 2.358 299 K HA 0.167 4.487 4.320 -0.000 0.000 0.197 299 K C 1.719 178.275 176.600 -0.072 0.000 1.025 299 K CA 0.529 56.693 56.287 -0.205 0.000 1.104 299 K CB 0.081 32.485 32.500 -0.159 0.000 0.855 299 K HN 0.605 nan 8.250 nan 0.000 0.531 300 M N -1.893 117.635 119.600 -0.120 0.000 2.557 300 M HA 0.142 4.622 4.480 -0.000 0.000 0.262 300 M C 1.278 177.703 176.300 0.208 0.000 1.168 300 M CA 0.973 56.177 55.300 -0.161 0.000 1.194 300 M CB -0.308 31.887 32.600 -0.675 0.000 1.311 300 M HN -0.129 nan 8.290 nan 0.000 0.489 301 L N 0.778 122.039 121.223 0.063 0.000 2.362 301 L HA -0.046 4.294 4.340 -0.000 0.000 0.219 301 L C 2.583 179.520 176.870 0.111 0.000 1.134 301 L CA 0.814 55.713 54.840 0.099 0.000 0.807 301 L CB -0.651 41.440 42.059 0.052 0.000 0.927 301 L HN 0.422 nan 8.230 nan 0.000 0.447 302 I N -0.025 120.578 120.570 0.054 0.000 2.235 302 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 302 I C 2.688 178.851 176.117 0.076 0.000 1.085 302 I CA 1.096 62.386 61.300 -0.017 0.000 1.378 302 I CB 0.100 37.953 38.000 -0.246 0.000 1.076 302 I HN 0.080 nan 8.210 nan 0.000 0.415 303 R N 0.677 121.271 120.500 0.156 0.000 2.285 303 R HA -0.081 4.259 4.340 -0.000 0.000 0.213 303 R C 1.640 178.098 176.300 0.263 0.000 1.068 303 R CA 1.463 57.643 56.100 0.134 0.000 1.004 303 R CB -0.352 30.047 30.300 0.164 0.000 0.873 303 R HN 0.519 nan 8.270 nan 0.000 0.467 304 N N -1.151 117.792 118.700 0.405 0.000 2.336 304 N HA 0.030 4.770 4.740 -0.000 0.000 0.177 304 N C 1.010 176.652 175.510 0.220 0.000 1.018 304 N CA 0.511 53.800 53.050 0.398 0.000 0.878 304 N CB 0.173 38.828 38.487 0.279 0.000 0.997 304 N HN 0.097 nan 8.380 nan 0.000 0.433 305 L N 0.648 121.967 121.223 0.160 0.000 2.376 305 L HA -0.001 4.339 4.340 -0.000 0.000 0.219 305 L C 1.605 178.539 176.870 0.108 0.000 1.133 305 L CA 0.576 55.489 54.840 0.121 0.000 0.816 305 L CB -0.092 42.034 42.059 0.111 0.000 0.933 305 L HN 0.234 nan 8.230 nan 0.000 0.449 306 L N -1.043 120.236 121.223 0.093 0.000 2.418 306 L HA -0.037 4.303 4.340 -0.000 0.000 0.218 306 L C 2.374 179.277 176.870 0.054 0.000 1.125 306 L CA 0.352 55.217 54.840 0.041 0.000 0.835 306 L CB -0.162 41.878 42.059 -0.031 0.000 0.953 306 L HN 0.135 nan 8.230 nan 0.000 0.454 307 K N -0.137 120.321 120.400 0.097 0.000 2.108 307 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 307 K C 2.194 178.948 176.600 0.258 0.000 1.036 307 K CA 1.756 58.103 56.287 0.102 0.000 0.965 307 K CB -0.569 32.061 32.500 0.217 0.000 0.804 307 K HN 0.257 nan 8.250 nan 0.000 0.454 308 T N -1.462 113.211 114.554 0.198 0.000 2.814 308 T HA 0.104 4.454 4.350 -0.000 0.000 0.254 308 T C 0.056 174.812 174.700 0.093 0.000 1.037 308 T CA 0.378 62.574 62.100 0.160 0.000 1.143 308 T CB 0.176 69.111 68.868 0.111 0.000 0.866 308 T HN -0.067 nan 8.240 nan 0.000 0.431 309 E N 0.918 121.155 120.200 0.061 0.000 2.354 309 E HA 0.389 4.739 4.350 -0.000 0.000 0.283 309 E C -2.785 173.809 176.600 -0.011 0.000 0.938 309 E CA -1.539 54.864 56.400 0.004 0.000 0.777 309 E CB 2.661 32.372 29.700 0.018 0.000 1.222 309 E HN 0.044 nan 8.360 nan 0.000 0.423 310 P HA 0.165 nan 4.420 nan 0.000 0.270 310 P C 0.021 177.294 177.300 -0.046 0.000 1.754 310 P CA -0.037 62.996 63.100 -0.112 0.000 1.202 310 P CB 0.903 32.398 31.700 -0.341 0.000 1.592 311 T N 0.364 114.919 114.554 0.002 0.000 3.151 311 T HA 0.018 4.368 4.350 -0.000 0.000 0.239 311 T C 1.131 175.856 174.700 0.041 0.000 0.979 311 T CA 0.756 62.872 62.100 0.026 0.000 1.194 311 T CB -0.020 68.870 68.868 0.036 0.000 0.982 311 T HN 0.058 nan 8.240 nan 0.000 0.428 312 Q N 1.843 121.671 119.800 0.047 0.000 2.282 312 Q HA 0.314 4.654 4.340 -0.000 0.000 0.205 312 Q C 0.822 176.860 176.000 0.063 0.000 0.915 312 Q CA -0.263 55.576 55.803 0.059 0.000 0.949 312 Q CB -0.009 28.765 28.738 0.061 0.000 1.035 312 Q HN 0.199 nan 8.270 nan 0.000 0.484 313 R N 1.356 121.887 120.500 0.052 0.000 2.811 313 R HA 0.043 4.383 4.340 -0.000 0.000 0.265 313 R C -0.299 176.046 176.300 0.076 0.000 1.026 313 R CA -0.023 56.112 56.100 0.058 0.000 1.142 313 R CB 0.338 30.659 30.300 0.033 0.000 1.027 313 R HN 0.355 nan 8.270 nan 0.000 0.465 314 M N 2.205 121.856 119.600 0.085 0.000 2.246 314 M HA -0.035 4.445 4.480 -0.000 0.000 0.350 314 M C -0.143 176.228 176.300 0.119 0.000 1.406 314 M CA 0.863 56.230 55.300 0.112 0.000 1.089 314 M CB 0.572 33.244 32.600 0.121 0.000 1.782 314 M HN 0.591 nan 8.290 nan 0.000 0.457 315 T N 5.219 119.866 114.554 0.154 0.000 2.749 315 T HA 0.247 4.597 4.350 -0.000 0.000 0.287 315 T C 1.172 175.981 174.700 0.181 0.000 0.970 315 T CA -0.831 61.357 62.100 0.147 0.000 0.980 315 T CB 0.329 69.277 68.868 0.133 0.000 0.924 315 T HN 0.650 nan 8.240 nan 0.000 0.456 316 I N 5.166 125.828 120.570 0.152 0.000 2.657 316 I HA -0.093 4.077 4.170 -0.000 0.000 0.261 316 I C 2.461 178.686 176.117 0.181 0.000 1.212 316 I CA 1.612 62.993 61.300 0.135 0.000 1.453 316 I CB -0.993 37.039 38.000 0.053 0.000 1.092 316 I HN 0.873 nan 8.210 nan 0.000 0.452 317 T N -2.359 112.292 114.554 0.162 0.000 2.814 317 T HA -0.110 4.240 4.350 -0.000 0.000 0.254 317 T C 1.808 176.603 174.700 0.158 0.000 1.037 317 T CA 0.882 63.068 62.100 0.144 0.000 1.143 317 T CB -0.354 68.583 68.868 0.115 0.000 0.866 317 T HN 0.124 nan 8.240 nan 0.000 0.431 318 E N 0.928 121.227 120.200 0.166 0.000 2.118 318 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 318 E C 1.683 178.412 176.600 0.215 0.000 0.992 318 E CA 0.952 57.453 56.400 0.167 0.000 0.804 318 E CB -0.675 29.120 29.700 0.158 0.000 0.741 318 E HN 0.592 nan 8.360 nan 0.000 0.458 319 F N -0.373 119.635 119.950 0.096 0.000 2.186 319 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 319 F C 1.744 177.614 175.800 0.117 0.000 1.090 319 F CA 1.085 59.136 58.000 0.085 0.000 1.307 319 F CB 0.016 39.038 39.000 0.036 0.000 1.019 319 F HN 0.068 nan 8.300 nan 0.000 0.489 320 M N -0.059 119.697 119.600 0.259 0.000 2.558 320 M HA 0.011 4.491 4.480 -0.000 0.000 0.255 320 M C 0.820 177.170 176.300 0.082 0.000 1.113 320 M CA 0.685 56.077 55.300 0.152 0.000 1.097 320 M CB -1.290 31.424 32.600 0.189 0.000 1.426 320 M HN 0.010 nan 8.290 nan 0.000 0.488 321 N N 0.196 118.952 118.700 0.093 0.000 2.378 321 N HA 0.005 4.745 4.740 -0.000 0.000 0.243 321 N C -0.713 174.825 175.510 0.046 0.000 1.137 321 N CA 0.162 53.250 53.050 0.064 0.000 0.862 321 N CB -0.134 38.393 38.487 0.067 0.000 1.116 321 N HN 0.238 nan 8.380 nan 0.000 0.499 322 H N -0.260 118.776 119.070 -0.056 0.000 2.466 322 H HA 0.248 4.804 4.556 -0.000 0.000 0.338 322 H C -1.731 173.584 175.328 -0.022 0.000 1.091 322 H CA -1.818 54.195 56.048 -0.058 0.000 1.207 322 H CB 2.386 32.057 29.762 -0.152 0.000 1.466 322 H HN -0.049 nan 8.280 nan 0.000 0.493 323 P HA -0.167 nan 4.420 nan 0.000 0.216 323 P C 1.479 178.866 177.300 0.145 0.000 1.153 323 P CA 1.187 64.302 63.100 0.025 0.000 0.858 323 P CB -0.019 31.661 31.700 -0.034 0.000 0.789 324 W N -0.176 121.224 121.300 0.168 0.000 2.350 324 W HA -0.189 4.471 4.660 -0.000 0.000 0.289 324 W C 1.547 178.045 176.519 -0.035 0.000 1.215 324 W CA 1.301 58.691 57.345 0.075 0.000 1.236 324 W CB -0.327 29.176 29.460 0.072 0.000 1.130 324 W HN -0.140 nan 8.180 nan 0.000 0.541 325 I N -1.519 119.190 120.570 0.233 0.000 2.947 325 I HA -0.086 4.084 4.170 -0.000 0.000 0.263 325 I C 2.383 178.507 176.117 0.012 0.000 1.130 325 I CA 0.928 62.261 61.300 0.056 0.000 1.448 325 I CB -1.177 36.704 38.000 -0.199 0.000 1.222 325 I HN -0.153 nan 8.210 nan 0.000 0.453 326 M N 0.016 119.631 119.600 0.024 0.000 2.065 326 M HA -0.240 4.240 4.480 -0.000 0.000 0.259 326 M C 1.276 177.571 176.300 -0.009 0.000 1.071 326 M CA 1.918 57.226 55.300 0.014 0.000 1.109 326 M CB -0.119 32.491 32.600 0.016 0.000 1.313 326 M HN 0.211 nan 8.290 nan 0.000 0.408 327 Q N 0.605 120.391 119.800 -0.022 0.000 2.296 327 Q HA 0.110 4.450 4.340 -0.000 0.000 0.273 327 Q C -0.019 175.917 176.000 -0.106 0.000 0.900 327 Q CA -0.502 55.270 55.803 -0.051 0.000 0.993 327 Q CB 0.122 28.832 28.738 -0.046 0.000 1.132 327 Q HN 0.438 nan 8.270 nan 0.000 0.439 328 S N -0.287 115.338 115.700 -0.125 0.000 2.587 328 S HA 0.031 4.501 4.470 -0.000 0.000 0.260 328 S C 1.029 175.519 174.600 -0.184 0.000 1.353 328 S CA 0.351 58.415 58.200 -0.227 0.000 0.995 328 S CB 0.735 63.819 63.200 -0.194 0.000 0.912 328 S HN 0.656 nan 8.310 nan 0.000 0.568 329 T N -3.439 110.980 114.554 -0.225 0.000 5.975 329 T HA -0.235 4.115 4.350 -0.000 0.000 0.273 329 T C 0.518 175.128 174.700 -0.149 0.000 2.189 329 T CA 1.395 63.397 62.100 -0.164 0.000 3.660 329 T CB -2.023 66.783 68.868 -0.105 0.000 1.044 329 T HN 0.890 nan 8.240 nan 0.000 1.166 330 K N 1.216 121.511 120.400 -0.176 0.000 2.474 330 K HA 0.312 4.632 4.320 -0.000 0.000 0.202 330 K C 1.186 177.683 176.600 -0.171 0.000 1.248 330 K CA 0.772 56.975 56.287 -0.141 0.000 0.946 330 K CB 0.695 33.128 32.500 -0.110 0.000 1.102 330 K HN 0.852 nan 8.250 nan 0.000 0.541 331 V N 2.333 122.088 119.914 -0.266 0.000 3.209 331 V HA 0.134 4.254 4.120 -0.000 0.000 0.305 331 V C -2.286 173.678 176.094 -0.218 0.000 1.127 331 V CA -1.325 60.785 62.300 -0.317 0.000 1.235 331 V CB -0.511 30.912 31.823 -0.667 0.000 0.987 331 V HN 0.123 nan 8.190 nan 0.000 0.499 332 P HA 0.106 nan 4.420 nan 0.000 0.269 332 P C -0.741 176.487 177.300 -0.120 0.000 1.211 332 P CA 0.134 63.178 63.100 -0.093 0.000 0.781 332 P CB 0.294 31.974 31.700 -0.034 0.000 0.877 333 Q N -0.691 119.050 119.800 -0.098 0.000 2.268 333 Q HA 0.168 4.508 4.340 -0.000 0.000 0.289 333 Q C -0.242 175.706 176.000 -0.087 0.000 0.893 333 Q CA -0.003 55.731 55.803 -0.115 0.000 1.057 333 Q CB -0.885 27.788 28.738 -0.107 0.000 1.173 333 Q HN 0.372 nan 8.270 nan 0.000 0.449 334 T N 3.285 117.805 114.554 -0.057 0.000 2.891 334 T HA 0.026 4.376 4.350 -0.000 0.000 0.296 334 T C -2.165 172.505 174.700 -0.049 0.000 1.025 334 T CA -0.527 61.558 62.100 -0.025 0.000 1.149 334 T CB 0.042 68.921 68.868 0.019 0.000 1.007 334 T HN 0.176 nan 8.240 nan 0.000 0.528 335 P HA 0.465 nan 4.420 nan 0.000 0.281 335 P C -0.546 176.700 177.300 -0.091 0.000 1.249 335 P CA -0.542 62.504 63.100 -0.090 0.000 0.810 335 P CB 0.900 32.539 31.700 -0.102 0.000 1.008 336 L N 1.452 122.605 121.223 -0.117 0.000 2.256 336 L HA 0.450 4.790 4.340 -0.000 0.000 0.261 336 L C 0.877 177.596 176.870 -0.252 0.000 1.022 336 L CA -0.724 54.072 54.840 -0.073 0.000 0.828 336 L CB 1.258 43.366 42.059 0.081 0.000 1.374 336 L HN 0.410 nan 8.230 nan 0.000 0.436 337 H N -2.088 116.999 119.070 0.028 0.000 2.923 337 H HA 0.070 4.626 4.556 -0.000 0.000 0.268 337 H C 1.200 176.505 175.328 -0.038 0.000 1.148 337 H CA 0.277 56.318 56.048 -0.012 0.000 1.146 337 H CB 0.501 30.246 29.762 -0.029 0.000 1.607 337 H HN 0.650 nan 8.280 nan 0.000 0.566 338 T N -0.389 114.201 114.554 0.060 0.000 2.635 338 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 338 T C 2.170 176.803 174.700 -0.113 0.000 1.040 338 T CA 1.848 63.929 62.100 -0.032 0.000 1.156 338 T CB -0.355 68.497 68.868 -0.027 0.000 0.863 338 T HN 0.393 nan 8.240 nan 0.000 0.430 339 S N 1.519 117.160 115.700 -0.099 0.000 2.442 339 S HA -0.104 4.366 4.470 -0.000 0.000 0.236 339 S C 1.958 176.488 174.600 -0.116 0.000 1.007 339 S CA 0.996 59.114 58.200 -0.136 0.000 0.965 339 S CB -0.334 62.808 63.200 -0.097 0.000 0.773 339 S HN 0.535 nan 8.310 nan 0.000 0.504 340 R N 1.104 121.560 120.500 -0.074 0.000 2.140 340 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 340 R C 1.808 178.052 176.300 -0.093 0.000 1.059 340 R CA 0.698 56.762 56.100 -0.060 0.000 1.000 340 R CB -0.191 30.107 30.300 -0.004 0.000 0.910 340 R HN 0.325 nan 8.270 nan 0.000 0.455 341 V N 1.242 121.084 119.914 -0.118 0.000 2.323 341 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 341 V C 2.083 178.030 176.094 -0.244 0.000 1.041 341 V CA 1.171 63.361 62.300 -0.183 0.000 1.025 341 V CB -0.367 31.317 31.823 -0.232 0.000 0.656 341 V HN 0.187 nan 8.190 nan 0.000 0.451 342 L N -0.100 120.952 121.223 -0.285 0.000 2.109 342 L HA -0.022 4.318 4.340 -0.000 0.000 0.207 342 L C 2.319 179.031 176.870 -0.264 0.000 1.086 342 L CA 1.581 56.211 54.840 -0.350 0.000 0.760 342 L CB -1.068 40.681 42.059 -0.518 0.000 0.910 342 L HN 0.243 nan 8.230 nan 0.000 0.437 343 K N 0.529 120.805 120.400 -0.207 0.000 2.103 343 K HA -0.156 4.164 4.320 -0.000 0.000 0.204 343 K C 2.023 178.569 176.600 -0.090 0.000 1.052 343 K CA 1.102 57.307 56.287 -0.136 0.000 0.945 343 K CB -0.200 32.234 32.500 -0.111 0.000 0.722 343 K HN 0.324 nan 8.250 nan 0.000 0.443 344 E N 0.099 120.243 120.200 -0.093 0.000 2.197 344 E HA -0.216 4.134 4.350 -0.000 0.000 0.205 344 E C -0.501 176.070 176.600 -0.050 0.000 1.029 344 E CA 1.685 58.044 56.400 -0.068 0.000 0.828 344 E CB 0.037 29.689 29.700 -0.080 0.000 0.737 344 E HN 0.210 nan 8.360 nan 0.000 0.464 345 D N -1.683 118.683 120.400 -0.057 0.000 2.613 345 D HA 0.044 4.684 4.640 -0.000 0.000 0.230 345 D C -0.937 175.370 176.300 0.012 0.000 1.365 345 D CA -0.494 53.495 54.000 -0.018 0.000 0.976 345 D CB 0.829 41.621 40.800 -0.014 0.000 1.415 345 D HN -0.023 nan 8.370 nan 0.000 0.589 346 K N 2.856 123.286 120.400 0.049 0.000 2.537 346 K HA 0.201 4.521 4.320 -0.000 0.000 0.206 346 K C 0.211 176.905 176.600 0.156 0.000 1.041 346 K CA -0.063 56.294 56.287 0.117 0.000 1.090 346 K CB 0.663 33.212 32.500 0.082 0.000 0.833 346 K HN 0.353 nan 8.250 nan 0.000 0.493 347 E N 1.208 121.478 120.200 0.117 0.000 2.306 347 E HA -0.016 4.334 4.350 -0.000 0.000 0.201 347 E C 1.807 178.461 176.600 0.089 0.000 0.874 347 E CA 0.041 56.493 56.400 0.088 0.000 0.972 347 E CB -0.353 29.380 29.700 0.055 0.000 0.957 347 E HN 0.268 nan 8.360 nan 0.000 0.492 348 R N 0.591 121.153 120.500 0.104 0.000 2.241 348 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 348 R C 1.836 178.242 176.300 0.178 0.000 1.101 348 R CA 1.197 57.365 56.100 0.114 0.000 0.995 348 R CB -0.846 29.519 30.300 0.108 0.000 0.870 348 R HN 0.474 nan 8.270 nan 0.000 0.463 349 W N 1.696 122.976 121.300 -0.034 0.000 2.436 349 W HA -0.057 4.603 4.660 -0.000 0.000 0.284 349 W C 0.815 177.301 176.519 -0.054 0.000 1.225 349 W CA 0.619 57.928 57.345 -0.059 0.000 1.271 349 W CB 0.278 29.700 29.460 -0.063 0.000 1.114 349 W HN 0.151 nan 8.180 nan 0.000 0.559 350 E N 0.943 121.071 120.200 -0.121 0.000 2.112 350 E HA -0.200 4.150 4.350 -0.000 0.000 0.190 350 E C 1.511 177.996 176.600 -0.190 0.000 0.979 350 E CA 1.892 58.151 56.400 -0.236 0.000 0.814 350 E CB -0.762 28.882 29.700 -0.094 0.000 0.762 350 E HN 0.546 nan 8.360 nan 0.000 0.460 351 D N 0.614 120.966 120.400 -0.080 0.000 2.117 351 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 351 D C 1.968 178.240 176.300 -0.047 0.000 0.987 351 D CA 0.854 54.829 54.000 -0.043 0.000 0.829 351 D CB -0.227 40.583 40.800 0.016 0.000 0.961 351 D HN -0.054 nan 8.370 nan 0.000 0.460 352 V N 0.008 119.898 119.914 -0.041 0.000 2.515 352 V HA -0.168 3.952 4.120 -0.000 0.000 0.250 352 V C 2.382 178.363 176.094 -0.188 0.000 1.058 352 V CA 1.591 63.898 62.300 0.012 0.000 1.064 352 V CB -0.432 31.450 31.823 0.099 0.000 0.675 352 V HN 0.250 nan 8.190 nan 0.000 0.461 353 K N -0.092 120.034 120.400 -0.456 0.000 2.097 353 K HA -0.222 4.098 4.320 -0.000 0.000 0.206 353 K C 1.997 178.441 176.600 -0.260 0.000 1.049 353 K CA 1.868 57.848 56.287 -0.512 0.000 0.933 353 K CB -0.092 32.021 32.500 -0.645 0.000 0.717 353 K HN 0.725 nan 8.250 nan 0.000 0.442 354 E N 1.000 121.089 120.200 -0.184 0.000 2.028 354 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 354 E C 1.776 178.318 176.600 -0.097 0.000 0.988 354 E CA 1.171 57.498 56.400 -0.123 0.000 0.799 354 E CB -0.284 29.358 29.700 -0.096 0.000 0.755 354 E HN 0.271 nan 8.360 nan 0.000 0.447 355 E N 0.341 120.492 120.200 -0.082 0.000 2.219 355 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 355 E C 1.871 178.447 176.600 -0.039 0.000 0.998 355 E CA 1.291 57.630 56.400 -0.102 0.000 0.818 355 E CB -0.130 29.464 29.700 -0.176 0.000 0.741 355 E HN 0.170 nan 8.360 nan 0.000 0.477 356 M N 0.183 119.798 119.600 0.025 0.000 2.132 356 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 356 M C 1.877 178.204 176.300 0.046 0.000 1.065 356 M CA 1.737 57.101 55.300 0.107 0.000 1.122 356 M CB -0.464 32.142 32.600 0.010 0.000 1.365 356 M HN -0.045 nan 8.290 nan 0.000 0.411 357 T N -0.264 114.259 114.554 -0.053 0.000 2.904 357 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 357 T C 1.866 176.503 174.700 -0.105 0.000 1.059 357 T CA 1.598 63.639 62.100 -0.098 0.000 1.137 357 T CB -0.227 68.572 68.868 -0.116 0.000 0.879 357 T HN 0.410 nan 8.240 nan 0.000 0.467 358 S N 1.570 117.216 115.700 -0.089 0.000 2.371 358 S HA 0.102 4.572 4.470 -0.000 0.000 0.224 358 S C 2.629 177.161 174.600 -0.114 0.000 1.029 358 S CA 0.728 58.869 58.200 -0.098 0.000 0.978 358 S CB -0.536 62.605 63.200 -0.098 0.000 0.833 358 S HN 0.568 nan 8.310 nan 0.000 0.466 359 A N 2.295 125.058 122.820 -0.096 0.000 1.865 359 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 359 A C 2.129 179.553 177.584 -0.265 0.000 1.191 359 A CA 1.210 53.158 52.037 -0.148 0.000 0.623 359 A CB -0.972 18.052 19.000 0.040 0.000 0.826 359 A HN 0.395 nan 8.150 nan 0.000 0.444 360 L N -0.813 120.299 121.223 -0.186 0.000 1.971 360 L HA -0.271 4.069 4.340 -0.000 0.000 0.215 360 L C 3.103 179.849 176.870 -0.208 0.000 1.072 360 L CA 1.894 56.601 54.840 -0.221 0.000 0.758 360 L CB -0.992 41.002 42.059 -0.109 0.000 0.889 360 L HN 0.496 nan 8.230 nan 0.000 0.433 361 A N -0.350 122.361 122.820 -0.183 0.000 2.084 361 A HA -0.229 4.091 4.320 -0.000 0.000 0.221 361 A C 2.143 179.676 177.584 -0.084 0.000 1.161 361 A CA 2.220 54.175 52.037 -0.137 0.000 0.653 361 A CB -0.824 18.105 19.000 -0.119 0.000 0.802 361 A HN 0.639 nan 8.150 nan 0.000 0.457 362 T N -3.300 111.183 114.554 -0.119 0.000 3.081 362 T HA 0.204 4.554 4.350 -0.000 0.000 0.255 362 T C 1.101 175.737 174.700 -0.106 0.000 1.113 362 T CA 0.963 63.004 62.100 -0.100 0.000 1.082 362 T CB -0.334 68.461 68.868 -0.121 0.000 0.939 362 T HN 0.467 nan 8.240 nan 0.000 0.506 363 M N -0.349 119.160 119.600 -0.152 0.000 2.496 363 M HA 0.467 4.947 4.480 -0.000 0.000 0.330 363 M C 0.377 176.680 176.300 0.005 0.000 1.133 363 M CA -0.357 54.867 55.300 -0.126 0.000 0.964 363 M CB 0.587 32.976 32.600 -0.352 0.000 1.401 363 M HN -0.155 nan 8.290 nan 0.000 0.520 364 R N 1.884 122.397 120.500 0.021 0.000 2.310 364 R HA 0.553 4.893 4.340 -0.000 0.000 0.324 364 R C -1.144 175.228 176.300 0.120 0.000 0.955 364 R CA -0.375 55.773 56.100 0.081 0.000 0.830 364 R CB 2.377 32.701 30.300 0.039 0.000 1.154 364 R HN 0.162 nan 8.270 nan 0.000 0.458 365 V N 3.284 123.261 119.914 0.106 0.000 2.289 365 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 365 V C -0.958 175.158 176.094 0.038 0.000 1.026 365 V CA 0.037 62.359 62.300 0.036 0.000 0.807 365 V CB 1.211 32.966 31.823 -0.114 0.000 1.044 365 V HN 0.896 nan 8.190 nan 0.000 0.443 366 D N 3.923 124.400 120.400 0.128 0.000 2.690 366 D HA 0.185 4.825 4.640 -0.000 0.000 0.235 366 D C 0.184 176.588 176.300 0.172 0.000 1.327 366 D CA 0.551 54.635 54.000 0.141 0.000 1.264 366 D CB 0.329 41.232 40.800 0.173 0.000 1.574 366 D HN 0.689 nan 8.370 nan 0.000 0.421 367 Y N 1.361 121.662 120.300 0.002 0.000 2.383 367 Y HA 0.548 5.098 4.550 -0.000 0.000 0.344 367 Y C -0.077 175.815 175.900 -0.013 0.000 0.986 367 Y CA -1.132 56.965 58.100 -0.006 0.000 1.175 367 Y CB 0.456 38.915 38.460 -0.002 0.000 1.152 367 Y HN -0.214 nan 8.280 nan 0.000 0.511 368 E N 2.855 122.963 120.200 -0.154 0.000 2.467 368 E HA 0.017 4.367 4.350 -0.000 0.000 0.264 368 E C 0.395 176.777 176.600 -0.363 0.000 1.020 368 E CA 0.832 57.096 56.400 -0.225 0.000 0.945 368 E CB 0.981 30.615 29.700 -0.110 0.000 0.942 368 E HN 0.965 nan 8.360 nan 0.000 0.449 369 Q N 2.961 122.567 119.800 -0.323 0.000 2.642 369 Q HA 0.302 4.642 4.340 -0.000 0.000 0.202 369 Q C 0.925 176.822 176.000 -0.172 0.000 0.845 369 Q CA 1.019 56.622 55.803 -0.333 0.000 0.873 369 Q CB 0.062 28.602 28.738 -0.330 0.000 1.190 369 Q HN 0.591 nan 8.270 nan 0.000 0.642 370 I N -3.378 117.113 120.570 -0.131 0.000 3.467 370 I HA 0.702 4.872 4.170 -0.000 0.000 0.314 370 I C -1.158 174.911 176.117 -0.079 0.000 1.177 370 I CA -1.486 59.762 61.300 -0.088 0.000 0.943 370 I CB 2.543 40.504 38.000 -0.065 0.000 1.338 370 I HN -0.023 nan 8.210 nan 0.000 0.482 371 K N 1.959 122.323 120.400 -0.059 0.000 2.540 371 K HA 0.537 4.857 4.320 -0.000 0.000 0.218 371 K C -0.945 175.630 176.600 -0.041 0.000 1.017 371 K CA -0.282 55.974 56.287 -0.051 0.000 1.029 371 K CB 0.355 32.828 32.500 -0.045 0.000 1.348 371 K HN 0.486 nan 8.250 nan 0.000 0.508 372 I N 4.043 124.589 120.570 -0.040 0.000 2.906 372 I HA -0.156 4.014 4.170 -0.000 0.000 0.301 372 I C 0.520 176.620 176.117 -0.027 0.000 1.221 372 I CA 0.743 62.024 61.300 -0.033 0.000 1.435 372 I CB 0.264 38.245 38.000 -0.032 0.000 1.345 372 I HN 0.433 nan 8.210 nan 0.000 0.558 373 K N 6.682 127.068 120.400 -0.023 0.000 2.219 373 K HA 0.167 4.487 4.320 -0.000 0.000 0.258 373 K C -0.040 176.550 176.600 -0.018 0.000 1.008 373 K CA -0.637 55.638 56.287 -0.020 0.000 0.928 373 K CB 0.474 32.963 32.500 -0.017 0.000 0.983 373 K HN 0.399 nan 8.250 nan 0.000 0.484 374 K N 1.475 121.865 120.400 -0.016 0.000 2.485 374 K HA -0.048 4.272 4.320 -0.000 0.000 0.277 374 K C 1.255 177.848 176.600 -0.012 0.000 0.990 374 K CA 0.010 56.289 56.287 -0.014 0.000 0.994 374 K CB 0.276 32.768 32.500 -0.012 0.000 0.906 374 K HN 0.489 nan 8.250 nan 0.000 0.488 375 I N 2.516 123.079 120.570 -0.011 0.000 2.399 375 I HA -0.351 3.819 4.170 -0.000 0.000 0.254 375 I C 2.389 178.500 176.117 -0.009 0.000 1.146 375 I CA 1.560 62.854 61.300 -0.010 0.000 1.412 375 I CB -0.501 37.493 38.000 -0.009 0.000 1.076 375 I HN 0.771 nan 8.210 nan 0.000 0.432 376 E N 1.189 121.384 120.200 -0.009 0.000 2.072 376 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 376 E C 1.192 177.787 176.600 -0.008 0.000 0.985 376 E CA 1.513 57.908 56.400 -0.008 0.000 0.801 376 E CB -0.190 29.506 29.700 -0.007 0.000 0.750 376 E HN 0.492 nan 8.360 nan 0.000 0.452 377 D N 1.558 121.953 120.400 -0.009 0.000 2.240 377 D HA 0.086 4.726 4.640 -0.000 0.000 0.206 377 D C 0.724 177.019 176.300 -0.010 0.000 0.963 377 D CA 0.806 54.800 54.000 -0.009 0.000 0.863 377 D CB -0.256 40.538 40.800 -0.010 0.000 0.973 377 D HN 0.286 nan 8.370 nan 0.000 0.501 378 A N 0.855 123.669 122.820 -0.011 0.000 2.561 378 A HA 0.289 4.609 4.320 -0.000 0.000 0.234 378 A C 0.154 177.732 177.584 -0.009 0.000 1.055 378 A CA 0.283 52.314 52.037 -0.011 0.000 0.756 378 A CB 0.195 19.188 19.000 -0.012 0.000 0.986 378 A HN 0.063 nan 8.150 nan 0.000 0.505 379 S N 1.940 117.634 115.700 -0.009 0.000 2.776 379 S HA 0.577 5.047 4.470 -0.000 0.000 0.284 379 S C -0.795 173.800 174.600 -0.008 0.000 1.160 379 S CA -0.882 57.314 58.200 -0.008 0.000 1.051 379 S CB 1.220 64.416 63.200 -0.007 0.000 1.037 379 S HN 1.077 nan 8.310 nan 0.000 0.485 380 N N 0.971 119.667 118.700 -0.008 0.000 2.494 380 N HA 0.592 5.332 4.740 -0.000 0.000 0.270 380 N C -2.933 172.573 175.510 -0.006 0.000 1.285 380 N CA -1.921 51.124 53.050 -0.007 0.000 0.812 380 N CB 0.633 39.116 38.487 -0.008 0.000 1.557 380 N HN 0.046 nan 8.380 nan 0.000 0.487 381 P HA -0.247 nan 4.420 nan 0.000 0.222 381 P C 1.252 178.549 177.300 -0.005 0.000 1.157 381 P CA 1.062 64.159 63.100 -0.005 0.000 0.905 381 P CB 0.180 31.877 31.700 -0.005 0.000 0.792 382 L N -1.383 119.837 121.223 -0.006 0.000 2.005 382 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 382 L C 2.438 179.305 176.870 -0.005 0.000 1.072 382 L CA 1.670 56.507 54.840 -0.005 0.000 0.744 382 L CB -1.540 40.515 42.059 -0.006 0.000 0.895 382 L HN -0.057 nan 8.230 nan 0.000 0.433 383 L N -1.376 119.844 121.223 -0.006 0.000 2.012 383 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 383 L C 2.590 179.456 176.870 -0.005 0.000 1.073 383 L CA 1.500 56.337 54.840 -0.006 0.000 0.748 383 L CB -0.583 41.472 42.059 -0.007 0.000 0.891 383 L HN 0.294 nan 8.230 nan 0.000 0.431 384 L N -0.031 121.189 121.223 -0.005 0.000 1.971 384 L HA -0.283 4.057 4.340 -0.000 0.000 0.215 384 L C 2.595 179.462 176.870 -0.004 0.000 1.072 384 L CA 1.863 56.700 54.840 -0.005 0.000 0.758 384 L CB -0.409 41.647 42.059 -0.005 0.000 0.889 384 L HN 0.108 nan 8.230 nan 0.000 0.433 385 K N -1.216 119.182 120.400 -0.004 0.000 2.044 385 K HA -0.204 4.116 4.320 -0.000 0.000 0.210 385 K C 2.242 178.840 176.600 -0.004 0.000 1.049 385 K CA 1.282 57.567 56.287 -0.004 0.000 0.927 385 K CB -0.113 32.385 32.500 -0.004 0.000 0.713 385 K HN -0.007 nan 8.250 nan 0.000 0.443 386 R N 0.557 121.055 120.500 -0.004 0.000 2.096 386 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 386 R C 2.143 178.440 176.300 -0.003 0.000 1.127 386 R CA 1.396 57.494 56.100 -0.004 0.000 0.968 386 R CB -0.398 29.899 30.300 -0.004 0.000 0.861 386 R HN 0.079 nan 8.270 nan 0.000 0.440 387 R N 0.296 120.794 120.500 -0.004 0.000 2.090 387 R HA 0.036 4.376 4.340 -0.000 0.000 0.228 387 R C 2.113 178.411 176.300 -0.003 0.000 1.110 387 R CA 1.204 57.302 56.100 -0.004 0.000 0.973 387 R CB -0.022 30.276 30.300 -0.004 0.000 0.869 387 R HN 0.119 nan 8.270 nan 0.000 0.440 388 K N 0.335 120.733 120.400 -0.003 0.000 1.985 388 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 388 K C 1.950 178.548 176.600 -0.003 0.000 1.047 388 K CA 1.341 57.626 56.287 -0.003 0.000 0.932 388 K CB -0.161 32.337 32.500 -0.003 0.000 0.716 388 K HN 0.020 nan 8.250 nan 0.000 0.439 389 K N 1.067 121.466 120.400 -0.003 0.000 2.280 389 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 389 K C 1.809 178.408 176.600 -0.002 0.000 1.047 389 K CA 1.130 57.416 56.287 -0.002 0.000 0.942 389 K CB -0.020 32.479 32.500 -0.002 0.000 0.739 389 K HN 0.122 nan 8.250 nan 0.000 0.457 390 A N 0.861 123.679 122.820 -0.003 0.000 2.121 390 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 390 A C 2.287 179.869 177.584 -0.002 0.000 1.154 390 A CA 1.801 53.836 52.037 -0.002 0.000 0.679 390 A CB -0.530 18.468 19.000 -0.003 0.000 0.795 390 A HN 0.519 nan 8.150 nan 0.000 0.458 391 R N -0.773 119.725 120.500 -0.002 0.000 2.175 391 R HA 0.611 4.951 4.340 -0.000 0.000 0.202 391 R C 1.465 177.764 176.300 -0.002 0.000 1.018 391 R CA 0.934 57.032 56.100 -0.002 0.000 1.029 391 R CB -1.270 nan 30.300 nan 0.000 0.959 391 R HN 0.881 nan 8.270 nan 0.000 0.480 392 A N 0.927 123.746 122.820 -0.002 0.000 2.899 392 A HA 0.649 4.969 4.320 -0.000 0.000 0.287 392 A C 0.403 177.986 177.584 -0.002 0.000 1.715 392 A CA 0.829 52.865 52.037 -0.002 0.000 1.393 392 A CB -1.730 nan 19.000 nan 0.000 1.070 392 A HN 2.013 nan 8.150 nan 0.000 0.587 393 L N 0.000 121.222 121.223 -0.002 0.000 2.949 393 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 393 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 393 L CB 0.000 nan 42.059 nan 0.000 0.961 393 L HN 0.000 nan 8.230 nan 0.000 0.502