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 2ghp_1_H DATA FIRST_RESID 41 DATA SEQUENCE TTVLVKNLPK SYNQNKVYKY FKHCGPIIHV DVADSLKKNF RFARIEFARY DATA SEQUENCE DGALAAITKT HKVVGQNEII VSHLTECTLW XTNFPPSYTQ RNIRDLLQDI DATA SEQUENCE NVVALSIRLP XXXXXXXRRF AYIDVTSKED ARYCVEKLNG LKIEGYTLVT DATA SEQUENCE KVSNPLXXXX XXXXXTLEGR EIXIRNLSTE LLDENLLRES FEGFGSIEKI DATA SEQUENCE NIPAGQKXXX FNNCCAFXVF ENKDSAERAL QXNRSLLGNR EISVSLADKK DATA SEQUENCE P 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 41 T HA 0.000 nan 4.350 nan 0.000 0.228 41 T C 0.000 174.836 174.700 0.226 0.000 1.109 41 T CA 0.000 62.237 62.100 0.228 0.000 1.349 41 T CB 0.000 69.004 68.868 0.227 0.000 0.612 42 T N 0.930 115.605 114.554 0.203 0.000 2.940 42 T HA 0.842 5.192 4.350 -0.000 0.000 0.288 42 T C -0.937 173.843 174.700 0.134 0.000 1.033 42 T CA -0.694 61.498 62.100 0.153 0.000 1.033 42 T CB 2.253 71.190 68.868 0.115 0.000 1.079 42 T HN 0.250 nan 8.240 nan 0.000 0.496 43 V N 1.780 121.738 119.914 0.073 0.000 2.808 43 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 43 V C -0.856 175.237 176.094 -0.001 0.000 1.099 43 V CA -0.973 61.338 62.300 0.019 0.000 0.920 43 V CB 2.128 33.967 31.823 0.027 0.000 1.014 43 V HN 0.919 nan 8.190 nan 0.000 0.425 44 L N 5.457 126.690 121.223 0.017 0.000 2.282 44 L HA 0.724 5.064 4.340 -0.000 0.000 0.288 44 L C -0.974 175.934 176.870 0.063 0.000 1.033 44 L CA -0.413 54.461 54.840 0.057 0.000 0.807 44 L CB 1.627 43.738 42.059 0.087 0.000 1.209 44 L HN 0.485 nan 8.230 nan 0.000 0.423 45 V N 5.212 125.182 119.914 0.093 0.000 2.459 45 V HA 0.441 4.561 4.120 -0.000 0.000 0.295 45 V C -0.224 175.976 176.094 0.177 0.000 1.029 45 V CA -0.713 61.646 62.300 0.098 0.000 0.874 45 V CB 1.635 33.490 31.823 0.053 0.000 0.985 45 V HN 0.678 nan 8.190 nan 0.000 0.438 46 K N 3.734 124.188 120.400 0.089 0.000 2.324 46 K HA 0.496 4.816 4.320 -0.000 0.000 0.253 46 K C -0.007 176.460 176.600 -0.220 0.000 0.932 46 K CA -0.626 55.645 56.287 -0.026 0.000 0.799 46 K CB 0.891 33.436 32.500 0.075 0.000 1.154 46 K HN 0.670 nan 8.250 nan 0.000 0.425 47 N N 2.495 120.942 118.700 -0.422 0.000 2.791 47 N HA -0.153 4.587 4.740 -0.000 0.000 0.250 47 N C -1.709 173.620 175.510 -0.301 0.000 1.082 47 N CA 0.438 53.080 53.050 -0.681 0.000 0.680 47 N CB -1.142 36.871 38.487 -0.790 0.000 0.918 47 N HN 0.517 nan 8.380 nan 0.000 0.555 48 L N 0.442 121.583 121.223 -0.135 0.000 2.399 48 L HA 0.642 4.982 4.340 -0.000 0.000 0.265 48 L C -1.515 175.254 176.870 -0.168 0.000 1.089 48 L CA -1.977 52.727 54.840 -0.226 0.000 0.802 48 L CB 0.769 42.693 42.059 -0.225 0.000 1.180 48 L HN 0.103 nan 8.230 nan 0.000 0.454 49 P HA 0.037 nan 4.420 nan 0.000 0.268 49 P C -0.420 176.879 177.300 -0.002 0.000 1.204 49 P CA -0.301 62.724 63.100 -0.125 0.000 0.768 49 P CB 0.529 32.141 31.700 -0.148 0.000 0.842 50 K N 1.018 121.448 120.400 0.050 0.000 2.144 50 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 50 K C 1.114 177.781 176.600 0.111 0.000 1.047 50 K CA 1.674 58.000 56.287 0.066 0.000 0.927 50 K CB -1.115 31.409 32.500 0.041 0.000 0.716 50 K HN 0.238 nan 8.250 nan 0.000 0.454 51 S N 0.573 116.361 115.700 0.146 0.000 3.122 51 S HA 0.096 4.566 4.470 -0.000 0.000 0.249 51 S C -1.048 173.731 174.600 0.297 0.000 1.334 51 S CA -0.299 58.003 58.200 0.170 0.000 1.251 51 S CB -0.500 62.780 63.200 0.133 0.000 1.034 51 S HN 0.178 nan 8.310 nan 0.000 0.478 52 Y N 1.898 122.215 120.300 0.028 0.000 2.331 52 Y HA 0.399 4.949 4.550 -0.000 0.000 0.334 52 Y C 0.339 176.267 175.900 0.047 0.000 0.960 52 Y CA -1.788 56.337 58.100 0.041 0.000 1.130 52 Y CB 0.839 39.326 38.460 0.046 0.000 1.164 52 Y HN 0.191 nan 8.280 nan 0.000 0.458 53 N N 1.165 119.850 118.700 -0.024 0.000 2.366 53 N HA 0.152 4.892 4.740 -0.000 0.000 0.277 53 N C 0.887 176.425 175.510 0.048 0.000 1.275 53 N CA -0.398 52.651 53.050 -0.000 0.000 0.964 53 N CB 0.487 38.943 38.487 -0.052 0.000 1.167 53 N HN 0.585 nan 8.380 nan 0.000 0.568 54 Q N -0.236 119.589 119.800 0.041 0.000 2.119 54 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 54 Q C 0.782 176.834 176.000 0.085 0.000 0.972 54 Q CA 1.151 56.995 55.803 0.068 0.000 0.847 54 Q CB -0.205 28.549 28.738 0.026 0.000 0.903 54 Q HN 0.445 nan 8.270 nan 0.000 0.433 55 N N 0.727 119.438 118.700 0.017 0.000 2.120 55 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 55 N C 1.429 176.973 175.510 0.056 0.000 1.024 55 N CA 1.029 54.094 53.050 0.025 0.000 0.852 55 N CB -0.037 38.429 38.487 -0.035 0.000 1.003 55 N HN 0.127 nan 8.380 nan 0.000 0.424 56 K N 0.337 120.680 120.400 -0.094 0.000 2.097 56 K HA 0.033 4.353 4.320 -0.000 0.000 0.205 56 K C 1.905 178.497 176.600 -0.013 0.000 1.050 56 K CA 0.591 56.698 56.287 -0.300 0.000 0.938 56 K CB -0.424 31.463 32.500 -1.020 0.000 0.718 56 K HN 0.102 nan 8.250 nan 0.000 0.442 57 V N 0.461 120.500 119.914 0.207 0.000 2.379 57 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 57 V C 2.163 178.549 176.094 0.488 0.000 1.044 57 V CA 1.301 63.892 62.300 0.485 0.000 1.036 57 V CB -0.646 31.428 31.823 0.419 0.000 0.664 57 V HN 0.176 nan 8.190 nan 0.000 0.453 58 Y N 1.167 121.589 120.300 0.203 0.000 2.165 58 Y HA -0.241 4.309 4.550 -0.000 0.000 0.286 58 Y C 2.525 178.512 175.900 0.145 0.000 1.155 58 Y CA 1.959 60.147 58.100 0.146 0.000 1.164 58 Y CB -0.040 38.455 38.460 0.057 0.000 0.978 58 Y HN 0.097 nan 8.280 nan 0.000 0.513 59 K N -1.371 119.185 120.400 0.260 0.000 2.366 59 K HA -0.166 4.154 4.320 -0.000 0.000 0.198 59 K C 1.627 178.296 176.600 0.116 0.000 1.044 59 K CA 0.833 57.201 56.287 0.136 0.000 0.973 59 K CB -0.206 32.374 32.500 0.133 0.000 0.767 59 K HN 0.413 nan 8.250 nan 0.000 0.475 60 Y N -0.682 119.666 120.300 0.081 0.000 2.314 60 Y HA -0.054 4.496 4.550 0.000 0.000 0.294 60 Y C 0.972 176.757 175.900 -0.191 0.000 1.119 60 Y CA 1.229 59.307 58.100 -0.036 0.000 1.179 60 Y CB 0.295 38.745 38.460 -0.017 0.000 1.025 60 Y HN -0.100 nan 8.280 nan 0.000 0.541 61 F N 0.799 120.807 119.950 0.096 0.000 2.664 61 F HA 0.158 4.685 4.527 -0.000 0.000 0.303 61 F C 1.887 177.652 175.800 -0.060 0.000 1.092 61 F CA -0.214 57.820 58.000 0.056 0.000 1.305 61 F CB -0.068 39.047 39.000 0.192 0.000 1.054 61 F HN -0.019 nan 8.300 nan 0.000 0.565 62 K N -0.365 119.961 120.400 -0.123 0.000 2.103 62 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 62 K C 0.937 177.403 176.600 -0.224 0.000 1.048 62 K CA 1.735 57.826 56.287 -0.327 0.000 0.930 62 K CB -0.646 31.564 32.500 -0.483 0.000 0.716 62 K HN 0.319 nan 8.250 nan 0.000 0.444 63 H N -0.120 118.913 119.070 -0.062 0.000 2.556 63 H HA 0.099 4.655 4.556 -0.000 0.000 0.273 63 H C 0.638 175.943 175.328 -0.040 0.000 1.030 63 H CA 0.320 56.331 56.048 -0.061 0.000 1.156 63 H CB -0.078 29.620 29.762 -0.106 0.000 1.326 63 H HN 0.334 nan 8.280 nan 0.000 0.609 64 C N 0.171 119.527 119.300 0.092 0.000 3.038 64 C HA 0.467 4.926 4.460 -0.000 0.000 0.279 64 C C 1.469 176.436 174.990 -0.037 0.000 1.276 64 C CA 0.352 59.365 59.018 -0.008 0.000 1.697 64 C CB -0.474 27.223 27.740 -0.072 0.000 2.032 64 C HN 0.812 nan 8.230 nan 0.000 0.636 65 G N 1.373 110.219 108.800 0.077 0.000 2.479 65 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 65 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 65 G C -3.224 171.790 174.900 0.190 0.000 1.295 65 G CA -1.230 43.926 45.100 0.094 0.000 0.922 65 G HN -0.029 nan 8.290 nan 0.000 0.582 66 P HA 0.345 nan 4.420 nan 0.000 0.262 66 P C -0.051 177.337 177.300 0.147 0.000 1.182 66 P CA 0.295 63.463 63.100 0.112 0.000 0.761 66 P CB 0.278 32.027 31.700 0.082 0.000 0.795 67 I N 3.970 124.556 120.570 0.026 0.000 2.378 67 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 67 I C 1.499 177.570 176.117 -0.076 0.000 0.992 67 I CA -0.486 60.735 61.300 -0.132 0.000 1.154 67 I CB 1.473 39.337 38.000 -0.228 0.000 1.315 67 I HN 0.334 nan 8.210 nan 0.000 0.448 68 I N 4.305 124.773 120.570 -0.169 0.000 2.270 68 I HA -0.044 4.126 4.170 -0.000 0.000 0.239 68 I C 0.314 176.209 176.117 -0.370 0.000 1.080 68 I CA 0.730 61.846 61.300 -0.306 0.000 1.383 68 I CB 0.032 37.781 38.000 -0.419 0.000 1.097 68 I HN 0.564 nan 8.210 nan 0.000 0.420 69 H N -1.025 118.020 119.070 -0.042 0.000 2.637 69 H HA 0.567 5.123 4.556 -0.000 0.000 0.363 69 H C -1.168 174.126 175.328 -0.056 0.000 1.131 69 H CA -0.811 55.217 56.048 -0.033 0.000 1.183 69 H CB 2.443 32.191 29.762 -0.023 0.000 1.637 69 H HN -0.243 nan 8.280 nan 0.000 0.531 70 V N 2.976 122.959 119.914 0.115 0.000 2.443 70 V HA 0.200 4.320 4.120 -0.000 0.000 0.293 70 V C -0.860 175.267 176.094 0.055 0.000 1.021 70 V CA -0.643 61.694 62.300 0.062 0.000 0.848 70 V CB 1.533 33.424 31.823 0.114 0.000 0.998 70 V HN 0.812 nan 8.190 nan 0.000 0.424 71 D N 3.048 123.472 120.400 0.040 0.000 2.248 71 D HA 0.694 5.334 4.640 -0.000 0.000 0.246 71 D C -0.741 175.594 176.300 0.058 0.000 1.027 71 D CA -0.135 53.886 54.000 0.036 0.000 0.853 71 D CB 2.429 43.240 40.800 0.018 0.000 1.243 71 D HN 0.284 nan 8.370 nan 0.000 0.462 72 V N 1.012 120.965 119.914 0.064 0.000 2.680 72 V HA 0.912 5.032 4.120 -0.000 0.000 0.309 72 V C -0.444 175.700 176.094 0.084 0.000 1.052 72 V CA -0.661 61.696 62.300 0.095 0.000 0.908 72 V CB 1.648 33.532 31.823 0.102 0.000 1.001 72 V HN 0.732 nan 8.190 nan 0.000 0.431 73 A N 2.475 125.368 122.820 0.122 0.000 2.549 73 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 73 A C -1.290 176.372 177.584 0.130 0.000 1.061 73 A CA -0.702 51.397 52.037 0.103 0.000 0.690 73 A CB 1.407 20.454 19.000 0.078 0.000 1.287 73 A HN 0.700 nan 8.150 nan 0.000 0.402 74 D N 1.786 122.224 120.400 0.062 0.000 2.341 74 D HA 0.390 5.030 4.640 -0.000 0.000 0.245 74 D C 1.058 177.355 176.300 -0.005 0.000 1.106 74 D CA 0.550 54.551 54.000 0.002 0.000 0.905 74 D CB 1.450 42.236 40.800 -0.023 0.000 1.202 74 D HN 0.637 nan 8.370 nan 0.000 0.426 75 S N 1.908 117.475 115.700 -0.221 0.000 2.589 75 S HA 0.021 4.490 4.470 -0.000 0.000 0.265 75 S C 1.525 176.018 174.600 -0.178 0.000 1.342 75 S CA -0.755 57.219 58.200 -0.376 0.000 1.005 75 S CB 0.657 63.033 63.200 -1.372 0.000 0.909 75 S HN 0.305 nan 8.310 nan 0.000 0.555 76 L N 1.597 122.768 121.223 -0.086 0.000 1.963 76 L HA -0.105 4.235 4.340 -0.000 0.000 0.220 76 L C 2.250 179.081 176.870 -0.065 0.000 1.076 76 L CA 2.134 56.949 54.840 -0.041 0.000 0.772 76 L CB -1.570 40.492 42.059 0.005 0.000 0.892 76 L HN 0.816 nan 8.230 nan 0.000 0.435 77 K N -0.699 119.651 120.400 -0.083 0.000 2.546 77 K HA -0.068 4.252 4.320 -0.000 0.000 0.198 77 K C 0.669 177.222 176.600 -0.078 0.000 1.028 77 K CA -0.102 56.153 56.287 -0.054 0.000 1.150 77 K CB 0.146 32.638 32.500 -0.013 0.000 0.876 77 K HN 0.028 nan 8.250 nan 0.000 0.508 78 K N 0.136 120.455 120.400 -0.135 0.000 3.495 78 K HA -0.226 4.094 4.320 -0.000 0.000 0.315 78 K C 0.634 177.170 176.600 -0.107 0.000 1.301 78 K CA 1.341 57.557 56.287 -0.118 0.000 0.985 78 K CB -1.546 30.919 32.500 -0.058 0.000 1.244 78 K HN 0.495 nan 8.250 nan 0.000 0.433 79 N N 0.111 118.748 118.700 -0.105 0.000 2.354 79 N HA -0.043 4.697 4.740 -0.000 0.000 0.179 79 N C 0.911 176.470 175.510 0.082 0.000 1.021 79 N CA 1.623 54.679 53.050 0.011 0.000 0.887 79 N CB -0.212 38.330 38.487 0.092 0.000 0.974 79 N HN 0.432 nan 8.380 nan 0.000 0.437 80 F N -1.384 118.516 119.950 -0.083 0.000 2.849 80 F HA 0.708 5.235 4.527 -0.000 0.000 0.341 80 F C -0.442 175.276 175.800 -0.137 0.000 1.185 80 F CA -1.508 56.414 58.000 -0.130 0.000 1.007 80 F CB 1.162 40.047 39.000 -0.192 0.000 1.454 80 F HN -0.366 nan 8.300 nan 0.000 0.518 81 R N 0.178 120.723 120.500 0.076 0.000 2.744 81 R HA 0.555 4.895 4.340 -0.000 0.000 0.279 81 R C -1.998 174.300 176.300 -0.003 0.000 0.977 81 R CA -0.772 55.316 56.100 -0.019 0.000 0.906 81 R CB 2.371 32.711 30.300 0.067 0.000 1.197 81 R HN 0.552 nan 8.270 nan 0.000 0.463 82 F N 0.495 120.506 119.950 0.101 0.000 2.450 82 F HA 0.703 5.230 4.527 -0.000 0.000 0.328 82 F C 0.335 176.181 175.800 0.077 0.000 1.068 82 F CA -0.346 57.721 58.000 0.111 0.000 1.007 82 F CB 1.861 40.903 39.000 0.071 0.000 1.251 82 F HN 0.507 nan 8.300 nan 0.000 0.492 83 A N 1.935 124.927 122.820 0.287 0.000 2.488 83 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 83 A C -1.224 176.411 177.584 0.084 0.000 1.044 83 A CA -0.802 51.325 52.037 0.150 0.000 0.693 83 A CB 1.613 20.680 19.000 0.112 0.000 1.272 83 A HN 0.766 nan 8.150 nan 0.000 0.402 84 R N 2.773 123.299 120.500 0.043 0.000 2.288 84 R HA 0.649 4.989 4.340 -0.000 0.000 0.326 84 R C -1.658 174.614 176.300 -0.046 0.000 0.959 84 R CA -0.405 55.698 56.100 0.005 0.000 0.834 84 R CB 0.419 30.732 30.300 0.020 0.000 1.157 84 R HN 0.659 nan 8.270 nan 0.000 0.470 85 I N 3.594 124.090 120.570 -0.123 0.000 2.355 85 I HA 0.247 4.417 4.170 -0.000 0.000 0.288 85 I C -0.175 175.782 176.117 -0.267 0.000 0.999 85 I CA -0.593 60.549 61.300 -0.263 0.000 1.163 85 I CB 1.850 39.574 38.000 -0.460 0.000 1.316 85 I HN 0.575 nan 8.210 nan 0.000 0.454 86 E N 6.250 126.304 120.200 -0.244 0.000 2.156 86 E HA 0.480 4.830 4.350 -0.000 0.000 0.279 86 E C -1.368 175.065 176.600 -0.278 0.000 0.965 86 E CA -0.447 55.870 56.400 -0.137 0.000 0.789 86 E CB 1.036 30.731 29.700 -0.008 0.000 1.098 86 E HN 0.333 nan 8.360 nan 0.000 0.397 87 F N 2.015 121.962 119.950 -0.005 0.000 2.461 87 F HA 0.490 5.017 4.527 -0.000 0.000 0.332 87 F C 1.280 177.080 175.800 -0.001 0.000 1.073 87 F CA -0.124 57.871 58.000 -0.009 0.000 1.017 87 F CB 1.121 40.114 39.000 -0.012 0.000 1.301 87 F HN 0.690 nan 8.300 nan 0.000 0.492 88 A N 0.719 123.697 122.820 0.264 0.000 1.832 88 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 88 A C 1.140 178.806 177.584 0.137 0.000 1.200 88 A CA 1.521 53.643 52.037 0.143 0.000 0.610 88 A CB -0.227 18.844 19.000 0.119 0.000 0.842 88 A HN 0.618 nan 8.150 nan 0.000 0.444 89 R N -4.311 116.274 120.500 0.141 0.000 2.960 89 R HA 0.498 4.838 4.340 -0.000 0.000 0.249 89 R C 0.628 177.023 176.300 0.158 0.000 1.192 89 R CA -0.619 55.562 56.100 0.134 0.000 1.035 89 R CB -0.079 30.281 30.300 0.099 0.000 1.234 89 R HN 0.241 nan 8.270 nan 0.000 0.493 90 Y N 0.736 121.059 120.300 0.038 0.000 2.097 90 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 90 Y C 1.298 177.198 175.900 -0.000 0.000 1.152 90 Y CA 2.994 61.119 58.100 0.041 0.000 1.136 90 Y CB -0.099 38.383 38.460 0.036 0.000 0.975 90 Y HN 0.825 nan 8.280 nan 0.000 0.498 91 D N -1.801 118.639 120.400 0.067 0.000 2.219 91 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 91 D C 2.321 178.509 176.300 -0.186 0.000 0.970 91 D CA 1.155 55.122 54.000 -0.055 0.000 0.851 91 D CB -1.291 39.511 40.800 0.004 0.000 0.943 91 D HN 0.390 nan 8.370 nan 0.000 0.488 92 G N 0.413 109.097 108.800 -0.194 0.000 2.450 92 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.220 92 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.220 92 G C 1.633 175.917 174.900 -1.027 0.000 1.130 92 G CA 0.996 45.841 45.100 -0.424 0.000 0.760 92 G HN 0.507 nan 8.290 nan 0.000 0.557 93 A N -0.185 122.260 122.820 -0.625 0.000 1.997 93 A HA 0.397 4.717 4.320 -0.000 0.000 0.212 93 A C 2.213 179.531 177.584 -0.443 0.000 1.178 93 A CA 0.449 52.155 52.037 -0.552 0.000 0.698 93 A CB -0.187 18.728 19.000 -0.141 0.000 0.842 93 A HN 0.311 nan 8.150 nan 0.000 0.458 94 L N -0.632 120.362 121.223 -0.382 0.000 2.291 94 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 94 L C 2.709 179.450 176.870 -0.214 0.000 1.120 94 L CA 0.838 55.504 54.840 -0.290 0.000 0.799 94 L CB -0.163 41.756 42.059 -0.234 0.000 0.925 94 L HN 0.429 nan 8.230 nan 0.000 0.446 95 A N -0.356 122.317 122.820 -0.245 0.000 1.930 95 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 95 A C 2.429 179.946 177.584 -0.110 0.000 1.175 95 A CA 1.382 53.315 52.037 -0.173 0.000 0.627 95 A CB -0.583 18.303 19.000 -0.190 0.000 0.815 95 A HN 0.457 nan 8.150 nan 0.000 0.443 96 A N -0.097 122.636 122.820 -0.144 0.000 1.972 96 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 96 A C 2.049 179.696 177.584 0.105 0.000 1.169 96 A CA 1.457 53.567 52.037 0.121 0.000 0.635 96 A CB -0.568 18.522 19.000 0.150 0.000 0.810 96 A HN 0.491 nan 8.150 nan 0.000 0.446 97 I N 0.355 120.888 120.570 -0.063 0.000 2.315 97 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 97 I C 2.454 178.543 176.117 -0.047 0.000 1.117 97 I CA 1.625 62.872 61.300 -0.088 0.000 1.404 97 I CB -0.369 37.514 38.000 -0.195 0.000 1.071 97 I HN 0.483 nan 8.210 nan 0.000 0.419 98 T N -1.723 112.806 114.554 -0.041 0.000 3.228 98 T HA -0.024 4.326 4.350 -0.000 0.000 0.261 98 T C 1.138 175.839 174.700 0.002 0.000 1.171 98 T CA 0.526 62.612 62.100 -0.025 0.000 1.056 98 T CB -0.207 68.641 68.868 -0.033 0.000 0.938 98 T HN 0.175 nan 8.240 nan 0.000 0.539 99 K N 1.002 121.427 120.400 0.041 0.000 2.455 99 K HA 0.235 4.555 4.320 -0.000 0.000 0.206 99 K C 0.671 177.327 176.600 0.093 0.000 1.027 99 K CA -0.130 56.206 56.287 0.081 0.000 1.113 99 K CB 0.683 33.254 32.500 0.119 0.000 0.850 99 K HN 0.337 nan 8.250 nan 0.000 0.503 100 T N 0.218 114.779 114.554 0.011 0.000 2.813 100 T HA 0.057 4.407 4.350 -0.000 0.000 0.297 100 T C 0.540 175.203 174.700 -0.061 0.000 1.036 100 T CA 0.360 62.406 62.100 -0.090 0.000 1.044 100 T CB 0.231 68.942 68.868 -0.262 0.000 0.993 100 T HN 0.469 nan 8.240 nan 0.000 0.535 101 H N -0.665 118.412 119.070 0.013 0.000 3.366 101 H HA -0.111 4.445 4.556 0.000 0.000 0.233 101 H C 0.345 175.666 175.328 -0.011 0.000 1.102 101 H CA 1.051 57.094 56.048 -0.008 0.000 1.184 101 H CB -1.398 28.360 29.762 -0.006 0.000 1.216 101 H HN 0.561 nan 8.280 nan 0.000 0.317 102 K N 0.793 121.251 120.400 0.097 0.000 2.154 102 K HA 0.431 4.751 4.320 -0.000 0.000 0.264 102 K C 0.386 176.989 176.600 0.004 0.000 1.008 102 K CA -0.445 55.878 56.287 0.059 0.000 0.937 102 K CB 1.668 34.219 32.500 0.086 0.000 1.002 102 K HN -0.145 nan 8.250 nan 0.000 0.469 103 V N 3.384 123.293 119.914 -0.008 0.000 2.334 103 V HA 0.141 4.261 4.120 -0.000 0.000 0.267 103 V C -0.273 175.775 176.094 -0.078 0.000 1.040 103 V CA -0.702 61.569 62.300 -0.048 0.000 0.866 103 V CB 0.978 32.782 31.823 -0.032 0.000 1.019 103 V HN 0.387 nan 8.190 nan 0.000 0.468 104 V N 5.216 125.032 119.914 -0.164 0.000 2.384 104 V HA 0.837 4.957 4.120 -0.000 0.000 0.287 104 V C 1.011 176.982 176.094 -0.205 0.000 1.020 104 V CA 0.544 62.701 62.300 -0.237 0.000 0.850 104 V CB 0.584 32.103 31.823 -0.506 0.000 0.987 104 V HN 1.140 nan 8.190 nan 0.000 0.436 105 G N 4.735 113.468 108.800 -0.111 0.000 2.583 105 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.292 105 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.292 105 G C 0.680 175.539 174.900 -0.068 0.000 1.203 105 G CA 0.641 45.699 45.100 -0.069 0.000 0.987 105 G HN 0.559 nan 8.290 nan 0.000 0.554 106 Q N 1.007 120.765 119.800 -0.069 0.000 2.311 106 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 106 Q C 0.550 176.500 176.000 -0.084 0.000 0.954 106 Q CA 0.993 56.761 55.803 -0.060 0.000 0.885 106 Q CB -0.038 28.674 28.738 -0.044 0.000 0.963 106 Q HN 0.553 nan 8.270 nan 0.000 0.471 107 N N 1.401 120.028 118.700 -0.121 0.000 2.443 107 N HA 0.107 4.847 4.740 -0.000 0.000 0.295 107 N C -0.746 174.679 175.510 -0.142 0.000 1.076 107 N CA -0.273 52.689 53.050 -0.146 0.000 0.919 107 N CB 1.363 39.734 38.487 -0.193 0.000 1.176 107 N HN 0.050 nan 8.380 nan 0.000 0.487 108 E N 2.201 122.327 120.200 -0.123 0.000 2.229 108 E HA 0.231 4.581 4.350 -0.000 0.000 0.283 108 E C -0.476 176.064 176.600 -0.100 0.000 1.030 108 E CA -0.531 55.818 56.400 -0.086 0.000 0.836 108 E CB 0.518 30.184 29.700 -0.056 0.000 1.068 108 E HN 0.627 nan 8.360 nan 0.000 0.401 109 I N 1.670 122.198 120.570 -0.070 0.000 2.498 109 I HA 0.459 4.629 4.170 -0.000 0.000 0.301 109 I C -0.876 175.231 176.117 -0.016 0.000 0.984 109 I CA -1.079 60.178 61.300 -0.073 0.000 1.204 109 I CB 1.188 39.146 38.000 -0.071 0.000 1.362 109 I HN 0.344 nan 8.210 nan 0.000 0.471 110 I N 5.712 126.263 120.570 -0.032 0.000 2.441 110 I HA 0.503 4.673 4.170 -0.000 0.000 0.295 110 I C -0.534 175.580 176.117 -0.004 0.000 0.994 110 I CA -0.722 60.558 61.300 -0.034 0.000 1.144 110 I CB 1.821 39.812 38.000 -0.014 0.000 1.314 110 I HN 0.333 nan 8.210 nan 0.000 0.445 111 V N 4.732 124.628 119.914 -0.030 0.000 2.482 111 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 111 V C -0.325 175.739 176.094 -0.050 0.000 1.026 111 V CA -0.312 61.989 62.300 0.001 0.000 0.856 111 V CB 1.504 33.369 31.823 0.070 0.000 1.001 111 V HN 0.915 nan 8.190 nan 0.000 0.424 112 S N 2.932 118.610 115.700 -0.037 0.000 2.618 112 S HA 0.564 5.034 4.470 -0.000 0.000 0.277 112 S C -0.741 173.832 174.600 -0.045 0.000 1.138 112 S CA -0.927 57.242 58.200 -0.053 0.000 0.844 112 S CB 1.603 64.809 63.200 0.010 0.000 1.127 112 S HN 0.650 nan 8.310 nan 0.000 0.474 113 H N 0.841 119.917 119.070 0.010 0.000 3.125 113 H HA 0.085 4.641 4.556 -0.000 0.000 0.310 113 H C -0.267 175.081 175.328 0.033 0.000 0.980 113 H CA 0.315 56.374 56.048 0.018 0.000 1.422 113 H CB 0.425 30.198 29.762 0.018 0.000 1.432 113 H HN 0.489 nan 8.280 nan 0.000 0.577 114 L N 4.729 126.049 121.223 0.161 0.000 2.401 114 L HA 0.090 4.430 4.340 -0.000 0.000 0.283 114 L C 0.434 177.374 176.870 0.116 0.000 1.151 114 L CA 0.284 55.191 54.840 0.112 0.000 0.942 114 L CB 0.135 42.244 42.059 0.083 0.000 1.283 114 L HN 0.526 nan 8.230 nan 0.000 0.442 115 T N 2.888 117.502 114.554 0.101 0.000 2.824 115 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 115 T C 0.183 174.921 174.700 0.063 0.000 0.993 115 T CA -0.232 61.916 62.100 0.081 0.000 0.967 115 T CB 0.636 69.546 68.868 0.069 0.000 0.960 115 T HN 0.716 nan 8.240 nan 0.000 0.441 116 E N 2.071 122.307 120.200 0.061 0.000 2.637 116 E HA -0.176 4.174 4.350 -0.000 0.000 0.265 116 E C -0.109 176.520 176.600 0.049 0.000 1.073 116 E CA 0.482 56.915 56.400 0.055 0.000 0.778 116 E CB -1.976 27.750 29.700 0.044 0.000 1.362 116 E HN 0.654 nan 8.360 nan 0.000 0.413 117 C N 0.525 119.857 119.300 0.054 0.000 2.647 117 C HA 0.201 4.661 4.460 -0.000 0.000 0.296 117 C C 0.629 175.651 174.990 0.053 0.000 1.403 117 C CA -0.160 58.882 59.018 0.040 0.000 1.781 117 C CB -0.409 27.346 27.740 0.025 0.000 2.464 117 C HN 0.213 nan 8.230 nan 0.000 0.559 118 T N 2.591 117.193 114.554 0.080 0.000 2.812 118 T HA 0.649 4.999 4.350 -0.000 0.000 0.282 118 T C -0.447 174.326 174.700 0.121 0.000 0.990 118 T CA -0.169 62.011 62.100 0.133 0.000 0.960 118 T CB 1.141 70.119 68.868 0.183 0.000 0.948 118 T HN 0.377 nan 8.240 nan 0.000 0.438 119 L N 0.807 122.088 121.223 0.096 0.000 2.323 119 L HA 0.942 5.282 4.340 -0.000 0.000 0.265 119 L C -0.405 176.454 176.870 -0.019 0.000 1.012 119 L CA -1.149 53.669 54.840 -0.037 0.000 0.820 119 L CB 1.481 43.461 42.059 -0.132 0.000 1.334 119 L HN 0.698 nan 8.230 nan 0.000 0.427 123 N N 0.205 118.554 118.700 -0.584 0.000 2.725 123 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 123 N C -0.313 174.976 175.510 -0.368 0.000 1.103 123 N CA 1.409 54.227 53.050 -0.386 0.000 0.707 123 N CB -1.710 36.716 38.487 -0.101 0.000 1.043 123 N HN 0.544 nan 8.380 nan 0.000 0.553 124 F N -1.518 118.302 119.950 -0.217 0.000 2.348 124 F HA 0.776 5.303 4.527 -0.000 0.000 0.308 124 F C -1.821 173.558 175.800 -0.703 0.000 1.175 124 F CA -2.900 54.868 58.000 -0.385 0.000 1.080 124 F CB -0.920 37.919 39.000 -0.268 0.000 1.341 124 F HN -0.125 nan 8.300 nan 0.000 0.518 125 P HA 0.218 nan 4.420 nan 0.000 0.271 125 P C -2.247 174.961 177.300 -0.153 0.000 1.216 125 P CA -1.076 61.718 63.100 -0.510 0.000 0.776 125 P CB 0.466 32.011 31.700 -0.258 0.000 0.881 126 P HA -0.235 nan 4.420 nan 0.000 0.216 126 P C 1.508 178.858 177.300 0.083 0.000 1.153 126 P CA 1.903 65.005 63.100 0.003 0.000 0.858 126 P CB -0.339 31.364 31.700 0.005 0.000 0.789 127 S N -3.049 112.712 115.700 0.102 0.000 2.440 127 S HA -0.189 4.281 4.470 -0.000 0.000 0.238 127 S C 0.772 175.479 174.600 0.180 0.000 1.010 127 S CA 0.468 58.744 58.200 0.127 0.000 0.972 127 S CB -1.524 61.757 63.200 0.134 0.000 0.774 127 S HN 0.016 nan 8.310 nan 0.000 0.501 128 Y N 4.219 124.497 120.300 -0.037 0.000 2.729 128 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 128 Y C 1.520 177.317 175.900 -0.171 0.000 1.208 128 Y CA -0.325 57.695 58.100 -0.134 0.000 1.521 128 Y CB -0.264 38.036 38.460 -0.267 0.000 1.233 128 Y HN 0.387 nan 8.280 nan 0.000 0.539 129 T N -0.570 113.886 114.554 -0.162 0.000 2.880 129 T HA 0.197 4.547 4.350 -0.000 0.000 0.279 129 T C 1.146 175.710 174.700 -0.227 0.000 0.990 129 T CA -0.708 61.296 62.100 -0.160 0.000 0.938 129 T CB 1.030 69.819 68.868 -0.132 0.000 1.206 129 T HN 0.672 nan 8.240 nan 0.000 0.573 130 Q N -0.406 119.296 119.800 -0.164 0.000 2.061 130 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 130 Q C 2.576 178.471 176.000 -0.175 0.000 0.984 130 Q CA 1.359 57.071 55.803 -0.153 0.000 0.846 130 Q CB -0.082 28.596 28.738 -0.100 0.000 0.902 130 Q HN 0.491 nan 8.270 nan 0.000 0.421 131 R N 0.297 120.695 120.500 -0.169 0.000 2.096 131 R HA -0.177 4.162 4.340 -0.000 0.000 0.240 131 R C 1.828 177.983 176.300 -0.242 0.000 1.139 131 R CA 1.985 57.983 56.100 -0.170 0.000 0.952 131 R CB -0.666 29.545 30.300 -0.148 0.000 0.854 131 R HN 0.473 nan 8.270 nan 0.000 0.436 132 N N 0.234 118.702 118.700 -0.388 0.000 2.094 132 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 132 N C 1.867 177.110 175.510 -0.444 0.000 1.023 132 N CA 1.417 54.084 53.050 -0.638 0.000 0.857 132 N CB -0.136 37.510 38.487 -1.403 0.000 1.013 132 N HN 0.143 nan 8.380 nan 0.000 0.426 133 I N 1.076 121.450 120.570 -0.327 0.000 2.127 133 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 133 I C 2.426 178.480 176.117 -0.105 0.000 1.075 133 I CA 1.277 62.478 61.300 -0.165 0.000 1.334 133 I CB -1.076 36.830 38.000 -0.156 0.000 1.040 133 I HN 0.214 nan 8.210 nan 0.000 0.405 134 R N 0.946 121.377 120.500 -0.114 0.000 2.117 134 R HA -0.220 4.120 4.340 -0.000 0.000 0.243 134 R C 1.861 178.120 176.300 -0.068 0.000 1.143 134 R CA 2.076 58.130 56.100 -0.077 0.000 0.968 134 R CB -0.092 30.163 30.300 -0.076 0.000 0.863 134 R HN 0.317 nan 8.270 nan 0.000 0.444 135 D N 0.262 120.604 120.400 -0.097 0.000 2.117 135 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 135 D C 1.866 178.142 176.300 -0.039 0.000 0.982 135 D CA 0.813 54.767 54.000 -0.076 0.000 0.828 135 D CB -0.117 40.615 40.800 -0.113 0.000 0.967 135 D HN 0.183 nan 8.370 nan 0.000 0.464 136 L N -0.054 121.151 121.223 -0.030 0.000 1.990 136 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 136 L C 2.168 179.043 176.870 0.009 0.000 1.072 136 L CA 1.010 55.859 54.840 0.015 0.000 0.755 136 L CB -0.282 41.806 42.059 0.048 0.000 0.889 136 L HN 0.126 nan 8.230 nan 0.000 0.432 137 L N -0.732 120.491 121.223 -0.000 0.000 2.131 137 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 137 L C 2.598 179.476 176.870 0.013 0.000 1.092 137 L CA 1.426 56.271 54.840 0.008 0.000 0.759 137 L CB -0.771 41.287 42.059 -0.001 0.000 0.903 137 L HN 0.293 nan 8.230 nan 0.000 0.435 138 Q N -0.330 119.469 119.800 -0.002 0.000 2.170 138 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 138 Q C 1.585 177.593 176.000 0.013 0.000 0.976 138 Q CA 1.367 57.170 55.803 0.000 0.000 0.858 138 Q CB -0.107 28.622 28.738 -0.015 0.000 0.907 138 Q HN 0.516 nan 8.270 nan 0.000 0.433 139 D N 0.194 120.602 120.400 0.014 0.000 2.263 139 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 139 D C 1.534 177.857 176.300 0.038 0.000 0.971 139 D CA 0.819 54.832 54.000 0.021 0.000 0.867 139 D CB 0.042 40.853 40.800 0.019 0.000 0.929 139 D HN 0.509 nan 8.370 nan 0.000 0.492 140 I N -3.381 117.221 120.570 0.054 0.000 3.877 140 I HA 0.226 4.396 4.170 -0.000 0.000 0.332 140 I C -0.515 175.696 176.117 0.157 0.000 1.525 140 I CA -0.362 61.003 61.300 0.108 0.000 1.146 140 I CB -0.163 37.889 38.000 0.086 0.000 1.137 140 I HN -0.248 nan 8.210 nan 0.000 0.424 141 N N 1.676 120.427 118.700 0.085 0.000 2.714 141 N HA -0.120 4.620 4.740 -0.000 0.000 0.253 141 N C -0.736 174.807 175.510 0.054 0.000 1.024 141 N CA 0.520 53.605 53.050 0.057 0.000 0.726 141 N CB -0.809 37.703 38.487 0.042 0.000 0.908 141 N HN 0.324 nan 8.380 nan 0.000 0.542 142 V N 1.062 121.008 119.914 0.053 0.000 2.443 142 V HA 0.281 4.401 4.120 -0.000 0.000 0.293 142 V C 0.630 176.717 176.094 -0.010 0.000 1.021 142 V CA -0.790 61.531 62.300 0.035 0.000 0.848 142 V CB 2.225 34.103 31.823 0.091 0.000 0.998 142 V HN -0.014 nan 8.190 nan 0.000 0.424 143 V N 4.095 123.975 119.914 -0.056 0.000 2.572 143 V HA 0.440 4.560 4.120 -0.000 0.000 0.291 143 V C 0.838 176.866 176.094 -0.109 0.000 1.039 143 V CA 0.116 62.360 62.300 -0.093 0.000 1.055 143 V CB 1.469 33.187 31.823 -0.175 0.000 0.969 143 V HN 1.007 nan 8.190 nan 0.000 0.482 144 A N 5.251 128.028 122.820 -0.072 0.000 2.280 144 A HA 0.506 4.826 4.320 -0.000 0.000 0.320 144 A C 0.624 178.173 177.584 -0.058 0.000 1.366 144 A CA -0.432 51.571 52.037 -0.056 0.000 0.938 144 A CB 0.511 19.492 19.000 -0.033 0.000 1.157 144 A HN 0.762 nan 8.150 nan 0.000 0.536 145 L N 2.689 123.866 121.223 -0.077 0.000 2.017 145 L HA -0.003 4.337 4.340 -0.000 0.000 0.208 145 L C 1.212 178.075 176.870 -0.011 0.000 1.073 145 L CA 2.638 57.446 54.840 -0.054 0.000 0.745 145 L CB -0.395 41.625 42.059 -0.065 0.000 0.894 145 L HN 0.912 nan 8.230 nan 0.000 0.432 146 S N -2.216 113.482 115.700 -0.004 0.000 2.547 146 S HA 0.601 5.071 4.470 -0.000 0.000 0.270 146 S C -0.915 173.696 174.600 0.018 0.000 1.150 146 S CA -0.867 57.335 58.200 0.003 0.000 0.850 146 S CB 1.194 64.397 63.200 0.004 0.000 1.118 146 S HN 0.002 nan 8.310 nan 0.000 0.461 147 I N 1.976 122.551 120.570 0.008 0.000 2.447 147 I HA 0.507 4.677 4.170 -0.000 0.000 0.287 147 I C -0.353 175.778 176.117 0.022 0.000 1.023 147 I CA -0.825 60.490 61.300 0.025 0.000 1.083 147 I CB 2.144 40.139 38.000 -0.009 0.000 1.245 147 I HN 0.799 nan 8.210 nan 0.000 0.434 148 R N 6.775 127.319 120.500 0.074 0.000 2.360 148 R HA 0.783 5.123 4.340 -0.000 0.000 0.318 148 R C -1.668 174.681 176.300 0.081 0.000 0.950 148 R CA -0.697 55.435 56.100 0.054 0.000 0.837 148 R CB 1.482 31.806 30.300 0.040 0.000 1.165 148 R HN 0.519 nan 8.270 nan 0.000 0.458 149 L N 3.541 124.778 121.223 0.023 0.000 2.333 149 L HA 0.584 4.924 4.340 -0.000 0.000 0.269 149 L C -1.410 175.442 176.870 -0.030 0.000 1.010 149 L CA -2.211 52.635 54.840 0.011 0.000 0.818 149 L CB 1.949 44.005 42.059 -0.005 0.000 1.306 149 L HN 0.678 nan 8.230 nan 0.000 0.430 159 R N 2.302 122.732 120.500 -0.117 0.000 2.490 159 R HA 0.483 4.823 4.340 -0.000 0.000 0.280 159 R C -0.889 175.351 176.300 -0.101 0.000 1.077 159 R CA -0.077 55.944 56.100 -0.133 0.000 1.065 159 R CB 0.394 30.638 30.300 -0.093 0.000 1.003 159 R HN 0.374 nan 8.270 nan 0.000 0.470 160 F N -0.250 119.683 119.950 -0.028 0.000 2.579 160 F HA 0.852 5.379 4.527 -0.000 0.000 0.324 160 F C -0.982 174.947 175.800 0.216 0.000 1.058 160 F CA -1.475 56.529 58.000 0.006 0.000 0.944 160 F CB 1.456 40.402 39.000 -0.090 0.000 1.245 160 F HN 0.718 nan 8.300 nan 0.000 0.477 161 A N 1.076 124.191 122.820 0.490 0.000 2.355 161 A HA 0.740 5.060 4.320 -0.000 0.000 0.324 161 A C -2.175 175.606 177.584 0.327 0.000 1.117 161 A CA -0.682 51.581 52.037 0.376 0.000 0.785 161 A CB 0.743 19.952 19.000 0.348 0.000 1.254 161 A HN 0.774 nan 8.150 nan 0.000 0.453 162 Y N 1.038 121.518 120.300 0.300 0.000 2.335 162 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 162 Y C -0.027 175.969 175.900 0.161 0.000 0.977 162 Y CA -0.101 58.160 58.100 0.269 0.000 1.114 162 Y CB 1.680 40.290 38.460 0.250 0.000 1.182 162 Y HN 0.502 nan 8.280 nan 0.000 0.463 163 I N 3.480 124.209 120.570 0.265 0.000 2.509 163 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 163 I C -1.147 175.049 176.117 0.132 0.000 1.020 163 I CA -0.935 60.455 61.300 0.150 0.000 1.088 163 I CB 1.854 39.906 38.000 0.087 0.000 1.267 163 I HN 0.446 nan 8.210 nan 0.000 0.430 164 D N 4.866 125.317 120.400 0.085 0.000 2.217 164 D HA 0.517 5.157 4.640 -0.000 0.000 0.243 164 D C -0.160 176.140 176.300 0.000 0.000 1.054 164 D CA -0.158 53.874 54.000 0.054 0.000 0.838 164 D CB 2.168 42.998 40.800 0.050 0.000 1.162 164 D HN 0.337 nan 8.370 nan 0.000 0.472 165 V N -0.469 119.434 119.914 -0.018 0.000 3.302 165 V HA 0.655 4.775 4.120 -0.000 0.000 0.304 165 V C 1.121 177.141 176.094 -0.124 0.000 1.209 165 V CA -0.617 61.638 62.300 -0.075 0.000 1.032 165 V CB 1.129 32.923 31.823 -0.047 0.000 1.219 165 V HN 0.612 nan 8.190 nan 0.000 0.469 166 T N -2.021 112.408 114.554 -0.210 0.000 3.069 166 T HA 0.414 4.764 4.350 -0.000 0.000 0.252 166 T C 0.447 175.082 174.700 -0.108 0.000 1.053 166 T CA 0.490 62.428 62.100 -0.271 0.000 0.964 166 T CB -0.713 67.739 68.868 -0.694 0.000 1.005 166 T HN 1.662 nan 8.240 nan 0.000 0.532 167 S N -0.706 114.960 115.700 -0.057 0.000 2.558 167 S HA 0.434 4.904 4.470 -0.000 0.000 0.277 167 S C 0.198 174.800 174.600 0.003 0.000 1.143 167 S CA -1.083 57.113 58.200 -0.007 0.000 0.865 167 S CB 1.783 64.984 63.200 0.003 0.000 1.102 167 S HN 0.043 nan 8.310 nan 0.000 0.454 168 K N 0.754 121.165 120.400 0.018 0.000 2.074 168 K HA -0.188 4.132 4.320 -0.000 0.000 0.209 168 K C 1.875 178.488 176.600 0.022 0.000 1.048 168 K CA 2.018 58.318 56.287 0.022 0.000 0.926 168 K CB -0.253 32.263 32.500 0.026 0.000 0.713 168 K HN 0.721 nan 8.250 nan 0.000 0.444 169 E N 1.592 121.803 120.200 0.018 0.000 2.077 169 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 169 E C 1.487 178.115 176.600 0.046 0.000 0.989 169 E CA 1.601 58.014 56.400 0.023 0.000 0.800 169 E CB -0.213 29.486 29.700 -0.002 0.000 0.746 169 E HN 0.142 nan 8.360 nan 0.000 0.452 170 D N -0.025 120.389 120.400 0.023 0.000 2.133 170 D HA -0.187 4.453 4.640 -0.000 0.000 0.195 170 D C 1.750 178.100 176.300 0.083 0.000 0.997 170 D CA 1.687 55.720 54.000 0.055 0.000 0.840 170 D CB -0.414 40.386 40.800 0.001 0.000 0.947 170 D HN 0.339 nan 8.370 nan 0.000 0.452 171 A N 1.201 124.044 122.820 0.038 0.000 1.865 171 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 171 A C 2.216 179.807 177.584 0.012 0.000 1.191 171 A CA 1.433 53.481 52.037 0.018 0.000 0.623 171 A CB -0.451 18.555 19.000 0.009 0.000 0.826 171 A HN 0.160 nan 8.150 nan 0.000 0.444 172 R N -2.260 118.258 120.500 0.030 0.000 2.073 172 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 172 R C 2.207 178.539 176.300 0.053 0.000 1.134 172 R CA 1.679 57.793 56.100 0.023 0.000 0.952 172 R CB -0.645 29.675 30.300 0.033 0.000 0.850 172 R HN 0.677 nan 8.270 nan 0.000 0.433 173 Y N 1.150 121.429 120.300 -0.035 0.000 2.128 173 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 173 Y C 2.572 178.450 175.900 -0.036 0.000 1.154 173 Y CA 1.251 59.333 58.100 -0.029 0.000 1.149 173 Y CB -0.801 37.646 38.460 -0.021 0.000 0.976 173 Y HN 0.113 nan 8.280 nan 0.000 0.505 174 C N -0.831 118.479 119.300 0.018 0.000 2.398 174 C HA -0.203 4.257 4.460 -0.000 0.000 0.276 174 C C 2.784 177.686 174.990 -0.146 0.000 1.222 174 C CA 1.609 60.582 59.018 -0.075 0.000 1.746 174 C CB -1.413 26.326 27.740 -0.001 0.000 2.039 174 C HN 0.508 nan 8.230 nan 0.000 0.470 175 V N 1.482 121.319 119.914 -0.128 0.000 2.287 175 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 175 V C 2.546 178.543 176.094 -0.162 0.000 1.053 175 V CA 2.368 64.573 62.300 -0.159 0.000 1.027 175 V CB -0.790 30.928 31.823 -0.175 0.000 0.646 175 V HN 0.585 nan 8.190 nan 0.000 0.447 176 E N 0.208 120.310 120.200 -0.163 0.000 2.065 176 E HA -0.268 4.082 4.350 -0.000 0.000 0.201 176 E C 2.219 178.700 176.600 -0.199 0.000 1.016 176 E CA 1.383 57.684 56.400 -0.164 0.000 0.818 176 E CB -0.381 29.220 29.700 -0.165 0.000 0.749 176 E HN 0.507 nan 8.360 nan 0.000 0.453 177 K N 0.341 120.557 120.400 -0.307 0.000 2.155 177 K HA 0.004 4.324 4.320 -0.000 0.000 0.203 177 K C 2.307 178.807 176.600 -0.166 0.000 1.052 177 K CA 0.658 56.773 56.287 -0.288 0.000 0.948 177 K CB -0.036 32.200 32.500 -0.440 0.000 0.728 177 K HN 0.223 nan 8.250 nan 0.000 0.448 178 L N 0.069 121.204 121.223 -0.146 0.000 2.425 178 L HA 0.088 4.428 4.340 -0.000 0.000 0.215 178 L C 0.678 177.507 176.870 -0.068 0.000 1.065 178 L CA -0.302 54.487 54.840 -0.086 0.000 0.842 178 L CB -0.239 41.780 42.059 -0.066 0.000 1.033 178 L HN 0.031 nan 8.230 nan 0.000 0.474 179 N N 1.016 119.660 118.700 -0.094 0.000 2.411 179 N HA 0.135 4.875 4.740 -0.000 0.000 0.261 179 N C 0.983 176.460 175.510 -0.055 0.000 1.248 179 N CA 1.467 54.466 53.050 -0.084 0.000 0.885 179 N CB 0.674 39.094 38.487 -0.112 0.000 1.062 179 N HN 0.363 nan 8.380 nan 0.000 0.471 180 G N 2.094 110.875 108.800 -0.033 0.000 2.195 180 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.246 180 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.246 180 G C 0.041 174.935 174.900 -0.010 0.000 0.984 180 G CA 0.171 45.258 45.100 -0.020 0.000 0.633 180 G HN 0.714 nan 8.290 nan 0.000 0.525 181 L N 1.548 122.766 121.223 -0.008 0.000 2.525 181 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 181 L C 0.551 177.433 176.870 0.019 0.000 1.218 181 L CA 0.310 55.153 54.840 0.004 0.000 0.878 181 L CB 0.300 42.364 42.059 0.009 0.000 1.127 181 L HN 0.204 nan 8.230 nan 0.000 0.492 182 K N 6.439 126.850 120.400 0.018 0.000 2.227 182 K HA 0.544 4.864 4.320 -0.000 0.000 0.280 182 K C -1.037 175.584 176.600 0.034 0.000 1.041 182 K CA -0.234 56.068 56.287 0.024 0.000 0.905 182 K CB 0.982 33.487 32.500 0.008 0.000 1.068 182 K HN 0.564 nan 8.250 nan 0.000 0.470 183 I N 2.358 122.959 120.570 0.050 0.000 2.478 183 I HA 0.078 4.248 4.170 -0.000 0.000 0.287 183 I C -0.139 176.024 176.117 0.077 0.000 1.042 183 I CA -0.480 60.849 61.300 0.047 0.000 1.067 183 I CB 1.816 39.811 38.000 -0.009 0.000 1.233 183 I HN 0.697 nan 8.210 nan 0.000 0.431 184 E N 4.412 124.644 120.200 0.053 0.000 2.294 184 E HA -0.298 4.052 4.350 -0.000 0.000 0.228 184 E C 1.147 177.707 176.600 -0.067 0.000 1.253 184 E CA 0.679 57.101 56.400 0.036 0.000 0.716 184 E CB -1.155 28.605 29.700 0.099 0.000 1.184 184 E HN 1.221 nan 8.360 nan 0.000 0.374 185 G N -1.126 107.619 108.800 -0.091 0.000 2.205 185 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.261 185 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.261 185 G C -0.173 174.572 174.900 -0.259 0.000 0.980 185 G CA 0.445 45.427 45.100 -0.197 0.000 0.632 185 G HN 0.326 nan 8.290 nan 0.000 0.533 186 Y N 1.744 122.019 120.300 -0.042 0.000 2.341 186 Y HA 0.540 5.090 4.550 -0.000 0.000 0.340 186 Y C 0.967 176.842 175.900 -0.042 0.000 0.997 186 Y CA -0.180 57.891 58.100 -0.048 0.000 1.149 186 Y CB 1.460 39.878 38.460 -0.070 0.000 1.171 186 Y HN 0.023 nan 8.280 nan 0.000 0.494 187 T N 5.807 120.429 114.554 0.112 0.000 2.727 187 T HA 0.159 4.509 4.350 -0.000 0.000 0.295 187 T C -0.046 174.687 174.700 0.056 0.000 0.915 187 T CA -0.470 61.666 62.100 0.059 0.000 1.066 187 T CB -0.042 68.842 68.868 0.027 0.000 0.891 187 T HN 0.333 nan 8.240 nan 0.000 0.516 188 L N 5.623 126.874 121.223 0.046 0.000 2.485 188 L HA 0.275 4.615 4.340 -0.000 0.000 0.275 188 L C -0.473 176.409 176.870 0.020 0.000 1.207 188 L CA 0.519 55.384 54.840 0.041 0.000 0.855 188 L CB 0.435 42.526 42.059 0.054 0.000 1.114 188 L HN 0.414 nan 8.230 nan 0.000 0.485 189 V N 4.373 124.304 119.914 0.028 0.000 2.577 189 V HA 0.614 4.734 4.120 -0.000 0.000 0.303 189 V C -0.174 175.906 176.094 -0.024 0.000 1.042 189 V CA -0.475 61.840 62.300 0.024 0.000 0.872 189 V CB 1.737 33.620 31.823 0.100 0.000 0.998 189 V HN 0.891 nan 8.190 nan 0.000 0.423 190 T N 4.338 118.749 114.554 -0.238 0.000 2.894 190 T HA 0.789 5.139 4.350 -0.000 0.000 0.309 190 T C -1.393 172.844 174.700 -0.772 0.000 1.208 190 T CA -0.532 61.250 62.100 -0.529 0.000 1.016 190 T CB 1.935 70.642 68.868 -0.268 0.000 1.192 190 T HN 0.644 nan 8.240 nan 0.000 0.491 191 K N 1.611 121.290 120.400 -1.202 0.000 2.562 191 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 191 K C -1.171 174.967 176.600 -0.771 0.000 0.938 191 K CA -0.612 55.139 56.287 -0.892 0.000 0.840 191 K CB 2.067 34.047 32.500 -0.867 0.000 1.390 191 K HN 0.469 nan 8.250 nan 0.000 0.428 192 V N 1.836 121.529 119.914 -0.368 0.000 2.763 192 V HA 0.061 4.181 4.120 -0.000 0.000 0.306 192 V C 0.555 176.585 176.094 -0.107 0.000 1.059 192 V CA -0.010 62.176 62.300 -0.189 0.000 1.138 192 V CB 1.416 33.187 31.823 -0.087 0.000 0.940 192 V HN 0.791 nan 8.190 nan 0.000 0.489 193 S N 3.364 119.090 115.700 0.044 0.000 2.572 193 S HA 0.063 4.533 4.470 -0.000 0.000 0.279 193 S C 0.121 174.825 174.600 0.173 0.000 1.341 193 S CA -0.388 57.958 58.200 0.243 0.000 1.043 193 S CB 0.071 63.488 63.200 0.363 0.000 0.887 193 S HN 0.826 nan 8.310 nan 0.000 0.516 194 N N 4.386 123.209 118.700 0.204 0.000 2.626 194 N HA 0.436 5.176 4.740 -0.000 0.000 0.242 194 N C -2.550 173.029 175.510 0.114 0.000 1.005 194 N CA -1.964 51.164 53.050 0.131 0.000 0.905 194 N CB 1.039 39.597 38.487 0.117 0.000 1.128 194 N HN 0.424 nan 8.380 nan 0.000 0.512 195 P HA 0.074 nan 4.420 nan 0.000 0.271 195 P C 0.268 177.602 177.300 0.056 0.000 1.244 195 P CA -0.251 62.893 63.100 0.073 0.000 0.793 195 P CB 1.042 32.779 31.700 0.061 0.000 0.984 207 L N 1.562 122.792 121.223 0.012 0.000 2.201 207 L HA 0.253 4.593 4.340 -0.000 0.000 0.212 207 L C 1.194 178.082 176.870 0.030 0.000 1.105 207 L CA 0.913 55.765 54.840 0.019 0.000 0.775 207 L CB -0.435 41.626 42.059 0.003 0.000 0.913 207 L HN 0.492 nan 8.230 nan 0.000 0.440 208 E N 0.527 120.741 120.200 0.023 0.000 2.820 208 E HA -0.051 4.299 4.350 -0.000 0.000 0.251 208 E C 1.153 177.774 176.600 0.035 0.000 0.944 208 E CA 0.730 57.146 56.400 0.027 0.000 0.955 208 E CB 0.126 29.838 29.700 0.020 0.000 0.904 208 E HN 0.385 nan 8.360 nan 0.000 0.513 209 G N 4.686 113.509 108.800 0.039 0.000 2.199 209 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 209 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 209 G C 0.892 175.821 174.900 0.049 0.000 0.982 209 G CA 0.505 45.629 45.100 0.040 0.000 0.632 209 G HN 0.644 nan 8.290 nan 0.000 0.529 210 R N 0.179 120.720 120.500 0.068 0.000 2.404 210 R HA 0.256 4.596 4.340 -0.000 0.000 0.237 210 R C 0.533 176.929 176.300 0.160 0.000 0.907 210 R CA 0.086 56.252 56.100 0.110 0.000 1.063 210 R CB 0.796 31.158 30.300 0.104 0.000 1.134 210 R HN 0.480 nan 8.270 nan 0.000 0.529 211 E N 2.208 122.481 120.200 0.121 0.000 2.158 211 E HA 0.281 4.631 4.350 -0.000 0.000 0.271 211 E C -0.590 176.100 176.600 0.150 0.000 0.911 211 E CA -0.488 55.996 56.400 0.140 0.000 0.767 211 E CB 1.085 30.845 29.700 0.100 0.000 1.120 211 E HN 0.113 nan 8.360 nan 0.000 0.405 215 R N 2.757 123.209 120.500 -0.081 0.000 2.923 215 R HA 0.572 4.912 4.340 -0.000 0.000 0.252 215 R C 0.458 176.749 176.300 -0.016 0.000 1.130 215 R CA -1.150 54.913 56.100 -0.063 0.000 1.043 215 R CB 0.958 31.226 30.300 -0.054 0.000 1.205 215 R HN 0.705 nan 8.270 nan 0.000 0.495 216 N N -0.344 118.353 118.700 -0.004 0.000 2.800 216 N HA -0.160 4.580 4.740 -0.000 0.000 0.250 216 N C -1.191 174.331 175.510 0.019 0.000 1.078 216 N CA 0.576 53.635 53.050 0.016 0.000 0.804 216 N CB -1.194 37.304 38.487 0.019 0.000 1.135 216 N HN 0.462 nan 8.380 nan 0.000 0.565 217 L N 0.748 121.976 121.223 0.009 0.000 2.439 217 L HA 0.302 4.642 4.340 -0.000 0.000 0.269 217 L C 1.377 178.254 176.870 0.010 0.000 1.179 217 L CA -0.033 54.814 54.840 0.012 0.000 0.828 217 L CB 0.898 42.958 42.059 0.001 0.000 1.106 217 L HN 0.325 nan 8.230 nan 0.000 0.467 218 S N 0.287 115.993 115.700 0.010 0.000 2.655 218 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 218 S C 1.085 175.682 174.600 -0.006 0.000 1.240 218 S CA -0.383 57.818 58.200 0.001 0.000 0.986 218 S CB 1.171 64.372 63.200 0.002 0.000 0.985 218 S HN 0.634 nan 8.310 nan 0.000 0.562 219 T N 1.484 116.029 114.554 -0.016 0.000 2.665 219 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 219 T C 1.578 176.273 174.700 -0.008 0.000 1.035 219 T CA 2.262 64.351 62.100 -0.017 0.000 1.151 219 T CB -0.754 68.098 68.868 -0.026 0.000 0.862 219 T HN 0.755 nan 8.240 nan 0.000 0.438 220 E N 0.943 121.139 120.200 -0.006 0.000 2.118 220 E HA -0.029 4.320 4.350 -0.000 0.000 0.195 220 E C 2.008 178.612 176.600 0.007 0.000 0.992 220 E CA 0.800 57.200 56.400 -0.000 0.000 0.804 220 E CB -0.372 29.328 29.700 0.001 0.000 0.741 220 E HN 0.452 nan 8.360 nan 0.000 0.458 221 L N -0.232 120.997 121.223 0.010 0.000 2.492 221 L HA 0.043 4.383 4.340 -0.000 0.000 0.223 221 L C 0.911 177.791 176.870 0.017 0.000 1.132 221 L CA -0.196 54.657 54.840 0.021 0.000 0.850 221 L CB 0.052 42.129 42.059 0.030 0.000 0.966 221 L HN 0.111 nan 8.230 nan 0.000 0.454 222 L N 1.207 122.433 121.223 0.005 0.000 2.803 222 L HA 0.076 4.416 4.340 -0.000 0.000 0.241 222 L C -0.172 176.698 176.870 -0.000 0.000 1.404 222 L CA 0.474 55.313 54.840 -0.002 0.000 1.211 222 L CB -1.024 41.030 42.059 -0.007 0.000 1.585 222 L HN 0.075 nan 8.230 nan 0.000 0.430 223 D N -1.622 118.782 120.400 0.007 0.000 2.492 223 D HA 0.091 4.731 4.640 -0.000 0.000 0.248 223 D C 0.983 177.288 176.300 0.008 0.000 1.101 223 D CA -0.398 53.606 54.000 0.007 0.000 0.840 223 D CB 1.262 42.068 40.800 0.011 0.000 1.209 223 D HN 0.262 nan 8.370 nan 0.000 0.524 224 E N 2.618 122.819 120.200 0.001 0.000 2.085 224 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 224 E C 1.094 177.697 176.600 0.005 0.000 0.994 224 E CA 1.135 57.533 56.400 -0.004 0.000 0.801 224 E CB 0.176 29.870 29.700 -0.009 0.000 0.743 224 E HN 0.475 nan 8.360 nan 0.000 0.453 225 N N 0.484 119.190 118.700 0.010 0.000 2.142 225 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 225 N C 1.908 177.437 175.510 0.032 0.000 1.023 225 N CA 0.838 53.897 53.050 0.016 0.000 0.852 225 N CB -0.354 38.140 38.487 0.011 0.000 0.998 225 N HN 0.191 nan 8.380 nan 0.000 0.424 226 L N 1.662 122.907 121.223 0.037 0.000 1.994 226 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 226 L C 2.100 179.032 176.870 0.104 0.000 1.071 226 L CA 1.358 56.232 54.840 0.056 0.000 0.745 226 L CB -0.875 41.214 42.059 0.049 0.000 0.892 226 L HN 0.096 nan 8.230 nan 0.000 0.431 227 L N -0.656 120.631 121.223 0.107 0.000 2.013 227 L HA -0.283 4.056 4.340 -0.000 0.000 0.212 227 L C 2.808 179.808 176.870 0.215 0.000 1.073 227 L CA 1.874 56.816 54.840 0.171 0.000 0.753 227 L CB -0.710 41.361 42.059 0.020 0.000 0.890 227 L HN 0.349 nan 8.230 nan 0.000 0.432 228 R N 0.425 120.981 120.500 0.093 0.000 2.122 228 R HA -0.222 4.118 4.340 -0.000 0.000 0.236 228 R C 2.251 178.620 176.300 0.114 0.000 1.129 228 R CA 2.235 58.380 56.100 0.074 0.000 0.925 228 R CB -0.188 30.127 30.300 0.024 0.000 0.850 228 R HN 0.427 nan 8.270 nan 0.000 0.431 229 E N -0.433 119.816 120.200 0.080 0.000 2.153 229 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 229 E C 2.031 178.654 176.600 0.038 0.000 0.988 229 E CA 1.285 57.712 56.400 0.046 0.000 0.811 229 E CB -0.015 29.700 29.700 0.025 0.000 0.746 229 E HN 0.302 nan 8.360 nan 0.000 0.466 230 S N 0.167 115.925 115.700 0.097 0.000 2.423 230 S HA -0.049 4.421 4.470 -0.000 0.000 0.231 230 S C 1.244 175.798 174.600 -0.076 0.000 1.014 230 S CA 0.891 59.108 58.200 0.029 0.000 0.965 230 S CB -0.037 63.231 63.200 0.113 0.000 0.785 230 S HN 0.197 nan 8.310 nan 0.000 0.495 231 F N 1.158 121.161 119.950 0.089 0.000 2.724 231 F HA 0.211 4.738 4.527 -0.000 0.000 0.306 231 F C 2.031 177.932 175.800 0.169 0.000 1.100 231 F CA -0.296 57.857 58.000 0.255 0.000 1.255 231 F CB -0.059 39.175 39.000 0.389 0.000 1.072 231 F HN 0.224 nan 8.300 nan 0.000 0.589 232 E N 0.006 120.303 120.200 0.163 0.000 2.150 232 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 232 E C 2.414 179.051 176.600 0.061 0.000 0.985 232 E CA 1.247 57.727 56.400 0.133 0.000 0.814 232 E CB -0.873 28.867 29.700 0.067 0.000 0.752 232 E HN 0.314 nan 8.360 nan 0.000 0.466 233 G N 0.546 109.254 108.800 -0.155 0.000 2.499 233 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.221 233 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.221 233 G C 0.963 175.762 174.900 -0.169 0.000 1.109 233 G CA 0.800 45.763 45.100 -0.228 0.000 0.749 233 G HN 0.266 nan 8.290 nan 0.000 0.568 234 F N 0.735 120.769 119.950 0.140 0.000 2.456 234 F HA 0.373 4.900 4.527 -0.000 0.000 0.298 234 F C 1.649 177.403 175.800 -0.076 0.000 1.104 234 F CA 0.415 58.390 58.000 -0.042 0.000 1.435 234 F CB -0.056 38.813 39.000 -0.219 0.000 1.078 234 F HN 0.360 nan 8.300 nan 0.000 0.546 235 G N -1.216 107.781 108.800 0.329 0.000 2.356 235 G HA2 0.140 4.100 3.960 -0.000 0.000 0.300 235 G HA3 0.140 4.100 3.960 -0.000 0.000 0.300 235 G C -1.154 173.983 174.900 0.395 0.000 1.331 235 G CA -1.119 44.165 45.100 0.306 0.000 0.905 235 G HN -0.167 nan 8.290 nan 0.000 0.587 236 S N -0.297 115.574 115.700 0.285 0.000 2.515 236 S HA 0.293 4.763 4.470 -0.000 0.000 0.285 236 S C 0.688 175.372 174.600 0.141 0.000 1.265 236 S CA 0.074 58.386 58.200 0.187 0.000 1.079 236 S CB -0.126 63.151 63.200 0.129 0.000 0.877 236 S HN 0.464 nan 8.310 nan 0.000 0.493 237 I N 3.243 123.790 120.570 -0.039 0.000 2.342 237 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 237 I C 1.460 177.493 176.117 -0.140 0.000 1.010 237 I CA -0.015 61.119 61.300 -0.277 0.000 1.308 237 I CB 1.078 38.868 38.000 -0.351 0.000 1.400 237 I HN 0.714 nan 8.210 nan 0.000 0.488 238 E N 5.427 125.547 120.200 -0.134 0.000 2.190 238 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 238 E C 0.287 176.843 176.600 -0.075 0.000 0.978 238 E CA 0.557 56.919 56.400 -0.064 0.000 0.839 238 E CB 0.569 30.253 29.700 -0.027 0.000 0.787 238 E HN 0.531 nan 8.360 nan 0.000 0.473 239 K N 0.079 120.411 120.400 -0.113 0.000 2.600 239 K HA 0.278 4.598 4.320 -0.000 0.000 0.262 239 K C -1.982 174.553 176.600 -0.108 0.000 0.935 239 K CA -0.422 55.814 56.287 -0.085 0.000 0.866 239 K CB 0.976 33.444 32.500 -0.053 0.000 1.354 239 K HN -0.070 nan 8.250 nan 0.000 0.419 240 I N 2.684 123.205 120.570 -0.082 0.000 2.509 240 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 240 I C -0.847 175.255 176.117 -0.025 0.000 1.020 240 I CA -0.916 60.339 61.300 -0.076 0.000 1.088 240 I CB 2.028 39.975 38.000 -0.089 0.000 1.267 240 I HN 0.517 nan 8.210 nan 0.000 0.430 241 N N 7.291 126.001 118.700 0.016 0.000 2.519 241 N HA 0.494 5.234 4.740 -0.000 0.000 0.286 241 N C -1.530 174.045 175.510 0.108 0.000 1.079 241 N CA -0.345 52.744 53.050 0.065 0.000 0.878 241 N CB 1.371 39.913 38.487 0.092 0.000 1.375 241 N HN 0.484 nan 8.380 nan 0.000 0.514 242 I N 4.041 124.651 120.570 0.066 0.000 2.464 242 I HA 0.323 4.493 4.170 -0.000 0.000 0.277 242 I C -1.960 174.195 176.117 0.064 0.000 1.040 242 I CA -1.828 59.505 61.300 0.055 0.000 1.153 242 I CB 1.499 39.508 38.000 0.014 0.000 1.274 242 I HN 0.276 nan 8.210 nan 0.000 0.469 243 P HA -0.018 nan 4.420 nan 0.000 0.263 243 P C 0.081 177.409 177.300 0.047 0.000 1.175 243 P CA 0.076 63.226 63.100 0.084 0.000 0.761 243 P CB 0.531 32.305 31.700 0.124 0.000 0.794 244 A N 3.405 126.245 122.820 0.032 0.000 2.448 244 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 244 A C 1.226 178.821 177.584 0.017 0.000 1.080 244 A CA 0.249 52.297 52.037 0.019 0.000 0.779 244 A CB -0.829 18.179 19.000 0.013 0.000 1.026 244 A HN 0.895 nan 8.150 nan 0.000 0.499 245 G N 0.913 109.719 108.800 0.010 0.000 2.247 245 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.265 245 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.265 245 G C 0.252 175.156 174.900 0.006 0.000 0.861 245 G CA 0.807 45.910 45.100 0.005 0.000 1.289 245 G HN 0.850 nan 8.290 nan 0.000 0.403 246 Q N -0.312 119.489 119.800 0.002 0.000 2.282 246 Q HA 0.053 4.393 4.340 -0.000 0.000 0.206 246 Q C 1.375 177.364 176.000 -0.019 0.000 0.878 246 Q CA -0.251 55.553 55.803 0.001 0.000 0.944 246 Q CB 0.420 29.163 28.738 0.008 0.000 1.100 246 Q HN 0.581 nan 8.270 nan 0.000 0.509 252 N N 1.910 120.654 118.700 0.074 0.000 2.696 252 N HA -0.258 4.482 4.740 -0.000 0.000 0.256 252 N C 0.226 175.784 175.510 0.081 0.000 1.031 252 N CA 0.637 53.720 53.050 0.055 0.000 0.730 252 N CB -0.660 37.854 38.487 0.045 0.000 0.894 252 N HN 0.347 nan 8.380 nan 0.000 0.544 253 N N -0.024 118.737 118.700 0.101 0.000 2.171 253 N HA 0.139 4.879 4.740 -0.000 0.000 0.212 253 N C -0.292 175.245 175.510 0.045 0.000 1.184 253 N CA -0.182 52.923 53.050 0.091 0.000 0.888 253 N CB 0.421 39.000 38.487 0.154 0.000 1.038 253 N HN 0.341 nan 8.380 nan 0.000 0.517 254 C N 1.257 120.573 119.300 0.027 0.000 2.597 254 C HA 0.186 4.646 4.460 -0.000 0.000 0.412 254 C C 1.338 176.306 174.990 -0.035 0.000 1.348 254 C CA -0.880 58.138 59.018 -0.001 0.000 1.769 254 C CB -1.588 26.148 27.740 -0.007 0.000 2.641 254 C HN 0.598 nan 8.230 nan 0.000 0.612 255 C N 1.860 121.119 119.300 -0.067 0.000 3.044 255 C HA 1.035 5.495 4.460 -0.000 0.000 0.315 255 C C -0.313 174.558 174.990 -0.197 0.000 1.320 255 C CA -0.324 58.595 59.018 -0.166 0.000 1.582 255 C CB 0.916 28.507 27.740 -0.249 0.000 2.039 255 C HN 1.323 nan 8.230 nan 0.000 0.466 256 A N 0.452 123.069 122.820 -0.338 0.000 2.594 256 A HA 0.893 5.213 4.320 -0.000 0.000 0.295 256 A C -1.340 175.942 177.584 -0.504 0.000 1.071 256 A CA -0.408 51.464 52.037 -0.274 0.000 0.685 256 A CB 0.790 19.697 19.000 -0.155 0.000 1.285 256 A HN 0.834 nan 8.150 nan 0.000 0.405 260 F N 1.555 121.514 119.950 0.015 0.000 2.368 260 F HA 0.454 4.981 4.527 0.000 0.000 0.315 260 F C 1.749 177.560 175.800 0.019 0.000 1.145 260 F CA -0.160 57.854 58.000 0.023 0.000 1.095 260 F CB 1.007 40.020 39.000 0.022 0.000 1.286 260 F HN 0.601 nan 8.300 nan 0.000 0.530 261 E N 0.008 120.339 120.200 0.218 0.000 2.107 261 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 261 E C -0.188 176.482 176.600 0.116 0.000 0.982 261 E CA 0.913 57.388 56.400 0.126 0.000 0.809 261 E CB -0.056 29.705 29.700 0.101 0.000 0.756 261 E HN 0.566 nan 8.360 nan 0.000 0.459 262 N N -0.897 117.882 118.700 0.131 0.000 2.312 262 N HA 0.123 4.863 4.740 -0.000 0.000 0.296 262 N C -0.061 175.479 175.510 0.051 0.000 1.193 262 N CA -0.661 52.437 53.050 0.080 0.000 0.773 262 N CB 1.131 39.655 38.487 0.062 0.000 1.435 262 N HN -0.297 nan 8.380 nan 0.000 0.484 263 K N -0.298 120.128 120.400 0.043 0.000 2.057 263 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 263 K C 0.228 176.805 176.600 -0.038 0.000 1.049 263 K CA 1.567 57.867 56.287 0.022 0.000 0.931 263 K CB -0.156 32.376 32.500 0.052 0.000 0.714 263 K HN 0.539 nan 8.250 nan 0.000 0.440 264 D N 0.514 120.901 120.400 -0.021 0.000 2.149 264 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 264 D C 1.913 177.907 176.300 -0.511 0.000 0.990 264 D CA 1.156 55.074 54.000 -0.136 0.000 0.839 264 D CB -0.149 40.637 40.800 -0.023 0.000 0.948 264 D HN 0.036 nan 8.370 nan 0.000 0.460 265 S N 0.354 115.791 115.700 -0.439 0.000 2.355 265 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 265 S C 2.143 176.142 174.600 -1.001 0.000 1.031 265 S CA 1.030 58.829 58.200 -0.668 0.000 0.993 265 S CB -0.310 62.661 63.200 -0.381 0.000 0.859 265 S HN 0.379 nan 8.310 nan 0.000 0.453 266 A N 2.105 124.486 122.820 -0.731 0.000 1.892 266 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 266 A C 2.117 179.449 177.584 -0.420 0.000 1.188 266 A CA 1.507 53.211 52.037 -0.555 0.000 0.631 266 A CB -0.599 18.320 19.000 -0.134 0.000 0.822 266 A HN 0.334 nan 8.150 nan 0.000 0.447 267 E N -0.229 119.795 120.200 -0.293 0.000 2.058 267 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 267 E C 2.256 178.672 176.600 -0.306 0.000 0.997 267 E CA 1.242 57.551 56.400 -0.151 0.000 0.801 267 E CB -0.365 29.407 29.700 0.121 0.000 0.746 267 E HN 0.612 nan 8.360 nan 0.000 0.450 268 R N 0.165 120.268 120.500 -0.661 0.000 2.081 268 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 268 R C 2.332 178.029 176.300 -1.004 0.000 1.131 268 R CA 1.138 56.741 56.100 -0.829 0.000 0.960 268 R CB -0.341 29.351 30.300 -1.012 0.000 0.856 268 R HN 0.107 nan 8.270 nan 0.000 0.436 269 A N 1.254 123.386 122.820 -1.147 0.000 2.024 269 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 269 A C 2.044 179.248 177.584 -0.633 0.000 1.164 269 A CA 1.110 52.389 52.037 -1.264 0.000 0.643 269 A CB -0.574 18.123 19.000 -0.505 0.000 0.806 269 A HN 0.229 nan 8.150 nan 0.000 0.451 270 L N -0.474 120.512 121.223 -0.394 0.000 2.450 270 L HA -0.172 4.168 4.340 -0.000 0.000 0.224 270 L C 1.405 178.169 176.870 -0.177 0.000 1.149 270 L CA 0.317 55.045 54.840 -0.188 0.000 0.816 270 L CB -0.751 41.244 42.059 -0.107 0.000 0.932 270 L HN 0.574 nan 8.230 nan 0.000 0.449 274 R N -0.352 120.155 120.500 0.011 0.000 3.770 274 R HA -0.144 4.196 4.340 -0.000 0.000 0.305 274 R C -0.777 175.527 176.300 0.006 0.000 1.184 274 R CA 1.270 57.375 56.100 0.007 0.000 0.823 274 R CB -2.529 27.772 30.300 0.001 0.000 1.285 274 R HN 0.703 nan 8.270 nan 0.000 0.499 275 S N -0.421 115.286 115.700 0.011 0.000 2.621 275 S HA 0.621 5.091 4.470 -0.000 0.000 0.302 275 S C -0.067 174.540 174.600 0.012 0.000 1.093 275 S CA -1.144 57.061 58.200 0.007 0.000 1.017 275 S CB 2.413 65.613 63.200 0.001 0.000 1.077 275 S HN 0.197 nan 8.310 nan 0.000 0.517 276 L N 2.250 123.477 121.223 0.007 0.000 2.313 276 L HA 0.594 4.934 4.340 -0.000 0.000 0.282 276 L C -0.983 175.895 176.870 0.013 0.000 1.092 276 L CA -0.339 54.507 54.840 0.010 0.000 0.831 276 L CB 0.589 42.650 42.059 0.004 0.000 1.159 276 L HN 0.757 nan 8.230 nan 0.000 0.442 277 L N 6.722 127.960 121.223 0.024 0.000 2.343 277 L HA 0.770 5.110 4.340 -0.000 0.000 0.278 277 L C 0.700 177.587 176.870 0.028 0.000 0.996 277 L CA 0.849 55.708 54.840 0.032 0.000 0.831 277 L CB 0.943 43.040 42.059 0.063 0.000 1.232 277 L HN 0.857 nan 8.230 nan 0.000 0.413 278 G N 4.717 113.530 108.800 0.021 0.000 2.646 278 G HA2 -0.449 3.511 3.960 -0.000 0.000 0.324 278 G HA3 -0.449 3.511 3.960 -0.000 0.000 0.324 278 G C 0.423 175.330 174.900 0.012 0.000 1.195 278 G CA 0.807 45.917 45.100 0.016 0.000 0.976 278 G HN 1.211 nan 8.290 nan 0.000 0.546 279 N N 0.790 119.498 118.700 0.013 0.000 2.282 279 N HA 0.289 5.029 4.740 -0.000 0.000 0.240 279 N C 0.415 175.933 175.510 0.013 0.000 1.182 279 N CA 0.010 53.066 53.050 0.011 0.000 0.874 279 N CB 0.423 38.915 38.487 0.008 0.000 1.126 279 N HN 0.752 nan 8.380 nan 0.000 0.516 280 R N -0.095 120.416 120.500 0.018 0.000 2.795 280 R HA 0.288 4.628 4.340 -0.000 0.000 0.275 280 R C -0.958 175.355 176.300 0.022 0.000 0.981 280 R CA -0.699 55.413 56.100 0.020 0.000 0.917 280 R CB 2.177 32.491 30.300 0.024 0.000 1.202 280 R HN 0.262 nan 8.270 nan 0.000 0.469 281 E N 3.777 123.989 120.200 0.020 0.000 2.223 281 E HA 0.181 4.531 4.350 -0.000 0.000 0.282 281 E C -0.257 176.359 176.600 0.027 0.000 1.046 281 E CA -0.398 56.014 56.400 0.020 0.000 0.857 281 E CB 0.630 30.339 29.700 0.014 0.000 1.055 281 E HN 0.440 nan 8.360 nan 0.000 0.409 282 I N 0.800 121.392 120.570 0.037 0.000 2.783 282 I HA 0.467 4.637 4.170 -0.000 0.000 0.312 282 I C -0.032 176.109 176.117 0.041 0.000 0.988 282 I CA -0.842 60.487 61.300 0.049 0.000 1.182 282 I CB 1.841 39.894 38.000 0.088 0.000 1.368 282 I HN 0.249 nan 8.210 nan 0.000 0.511 283 S N 2.906 118.627 115.700 0.035 0.000 2.473 283 S HA 0.737 5.207 4.470 -0.000 0.000 0.307 283 S C -0.860 173.757 174.600 0.028 0.000 1.094 283 S CA -0.476 57.738 58.200 0.022 0.000 1.070 283 S CB 1.182 64.385 63.200 0.005 0.000 1.019 283 S HN 0.508 nan 8.310 nan 0.000 0.480 284 V N 4.403 124.337 119.914 0.033 0.000 2.623 284 V HA 0.782 4.902 4.120 -0.000 0.000 0.304 284 V C -0.403 175.700 176.094 0.016 0.000 1.054 284 V CA -0.618 61.706 62.300 0.041 0.000 0.882 284 V CB 1.603 33.493 31.823 0.113 0.000 1.002 284 V HN 1.028 nan 8.190 nan 0.000 0.424 285 S N 3.837 119.542 115.700 0.008 0.000 2.671 285 S HA 0.738 5.208 4.470 -0.000 0.000 0.277 285 S C -0.993 173.622 174.600 0.026 0.000 1.165 285 S CA -1.009 57.197 58.200 0.011 0.000 0.822 285 S CB 1.466 64.672 63.200 0.010 0.000 1.150 285 S HN 0.479 nan 8.310 nan 0.000 0.479 286 L N 1.713 122.954 121.223 0.029 0.000 2.410 286 L HA 0.487 4.827 4.340 -0.000 0.000 0.273 286 L C 0.977 177.889 176.870 0.070 0.000 1.152 286 L CA -0.465 54.403 54.840 0.047 0.000 0.855 286 L CB 0.597 42.676 42.059 0.035 0.000 1.129 286 L HN 0.993 nan 8.230 nan 0.000 0.463 287 A N 3.200 126.084 122.820 0.108 0.000 2.425 287 A HA 0.135 4.455 4.320 -0.000 0.000 0.242 287 A C -0.170 177.468 177.584 0.091 0.000 1.077 287 A CA -0.623 51.506 52.037 0.153 0.000 0.781 287 A CB 0.072 19.206 19.000 0.224 0.000 1.020 287 A HN 0.704 nan 8.150 nan 0.000 0.494 288 D N 1.270 121.722 120.400 0.086 0.000 2.472 288 D HA 0.194 4.834 4.640 -0.000 0.000 0.237 288 D C 0.300 176.615 176.300 0.025 0.000 1.141 288 D CA 0.536 54.564 54.000 0.046 0.000 0.875 288 D CB 0.564 41.389 40.800 0.041 0.000 1.192 288 D HN 0.522 nan 8.370 nan 0.000 0.450 289 K N 1.590 122.000 120.400 0.015 0.000 2.298 289 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 289 K C 0.068 176.662 176.600 -0.009 0.000 1.032 289 K CA -0.764 55.525 56.287 0.003 0.000 0.958 289 K CB 0.811 33.314 32.500 0.006 0.000 0.978 289 K HN 0.035 nan 8.250 nan 0.000 0.472 290 K N 3.517 123.903 120.400 -0.024 0.000 2.489 290 K HA 0.080 4.400 4.320 -0.000 0.000 0.278 290 K C -1.503 175.084 176.600 -0.021 0.000 1.000 290 K CA -0.916 55.350 56.287 -0.034 0.000 1.012 290 K CB -0.367 32.105 32.500 -0.047 0.000 0.903 290 K HN 0.682 nan 8.250 nan 0.000 0.485 291 P HA 0.000 nan 4.420 nan 0.000 0.216 291 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 291 P CB 0.000 31.693 31.700 -0.012 0.000 0.726