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 2hy0_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKXXXXXXXN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPLKK GAKRPRVTS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.526 177.584 -0.097 0.000 1.274 2 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 2 A CB 0.000 18.965 19.000 -0.059 0.000 0.831 3 V N 1.167 121.013 119.914 -0.113 0.000 4.056 3 V HA -0.162 3.789 4.120 -0.281 0.000 0.459 3 V C -2.140 173.837 176.094 -0.194 0.000 0.682 3 V CA 0.792 63.011 62.300 -0.134 0.000 1.872 3 V CB -1.380 30.386 31.823 -0.095 0.000 2.268 3 V HN 0.930 nan 8.190 nan 0.000 0.494 4 P HA 0.498 nan 4.420 nan 0.000 0.272 4 P C 0.737 177.725 177.300 -0.520 0.000 1.223 4 P CA 0.085 62.829 63.100 -0.593 0.000 0.784 4 P CB 0.140 31.230 31.700 -1.017 0.000 0.923 5 F N -1.822 118.083 119.950 -0.075 0.000 2.619 5 F HA -0.274 4.080 4.527 -0.289 0.000 0.425 5 F C 1.525 177.236 175.800 -0.148 0.000 0.575 5 F CA 0.088 58.029 58.000 -0.098 0.000 1.289 5 F CB -1.890 37.054 39.000 -0.094 0.000 1.859 5 F HN 0.162 nan 8.300 nan 0.000 0.280 6 V N 1.090 120.993 119.914 -0.019 0.000 2.867 6 V HA -0.175 3.776 4.120 -0.281 0.000 0.260 6 V C 1.964 177.956 176.094 -0.170 0.000 1.099 6 V CA 2.505 64.733 62.300 -0.120 0.000 1.122 6 V CB -0.167 31.592 31.823 -0.106 0.000 0.708 6 V HN 0.320 nan 8.190 nan 0.000 0.490 7 E N -0.217 119.936 120.200 -0.078 0.000 2.299 7 E HA 0.031 4.213 4.350 -0.281 0.000 0.193 7 E C 0.337 176.931 176.600 -0.010 0.000 0.998 7 E CA 0.103 56.496 56.400 -0.013 0.000 0.851 7 E CB -0.104 29.610 29.700 0.023 0.000 0.795 7 E HN 0.675 nan 8.360 nan 0.000 0.492 8 D N 0.508 120.848 120.400 -0.100 0.000 2.351 8 D HA 0.100 4.571 4.640 -0.281 0.000 0.251 8 D C -0.451 175.686 176.300 -0.271 0.000 1.137 8 D CA 0.234 54.192 54.000 -0.071 0.000 0.879 8 D CB 0.450 41.223 40.800 -0.045 0.000 1.181 8 D HN -0.068 nan 8.370 nan 0.000 0.448 9 W N 1.108 122.423 121.300 0.025 0.000 2.702 9 W HA 0.244 4.725 4.660 -0.297 0.000 0.331 9 W C -0.262 176.264 176.519 0.010 0.000 1.049 9 W CA -0.779 56.588 57.345 0.037 0.000 1.230 9 W CB 1.365 30.897 29.460 0.121 0.000 1.408 9 W HN 0.037 nan 8.180 nan 0.000 0.492 10 D N 2.541 123.051 120.400 0.185 0.000 2.233 10 D HA 0.275 4.746 4.640 -0.281 0.000 0.240 10 D C -0.718 175.645 176.300 0.105 0.000 1.074 10 D CA -0.590 53.469 54.000 0.099 0.000 0.838 10 D CB 1.898 42.715 40.800 0.029 0.000 1.124 10 D HN 0.028 nan 8.370 nan 0.000 0.475 11 L N 3.111 124.380 121.223 0.076 0.000 2.385 11 L HA 0.044 4.216 4.340 -0.281 0.000 0.285 11 L C 1.409 178.296 176.870 0.027 0.000 1.125 11 L CA 0.161 55.031 54.840 0.051 0.000 0.890 11 L CB 0.802 42.891 42.059 0.050 0.000 1.251 11 L HN 0.283 nan 8.230 nan 0.000 0.445 12 V N 3.865 123.788 119.914 0.014 0.000 2.591 12 V HA 0.008 3.959 4.120 -0.281 0.000 0.249 12 V C 0.681 176.774 176.094 -0.001 0.000 1.053 12 V CA 1.414 63.714 62.300 0.001 0.000 1.068 12 V CB 0.071 31.887 31.823 -0.013 0.000 0.689 12 V HN 0.983 nan 8.190 nan 0.000 0.462 13 Q N -1.680 118.118 119.800 -0.005 0.000 2.633 13 Q HA 0.305 4.476 4.340 -0.281 0.000 0.289 13 Q C -1.313 174.691 176.000 0.007 0.000 0.940 13 Q CA -0.669 55.136 55.803 0.003 0.000 0.785 13 Q CB 1.257 29.999 28.738 0.007 0.000 1.467 13 Q HN 0.056 nan 8.270 nan 0.000 0.401 14 T N 2.238 116.800 114.554 0.013 0.000 2.728 14 T HA 0.326 4.508 4.350 -0.281 0.000 0.296 14 T C 0.806 175.521 174.700 0.025 0.000 0.940 14 T CA -0.384 61.724 62.100 0.014 0.000 1.013 14 T CB 0.320 69.193 68.868 0.008 0.000 0.912 14 T HN 0.500 nan 8.240 nan 0.000 0.484 15 L N 2.353 123.597 121.223 0.035 0.000 2.341 15 L HA 0.352 4.523 4.340 -0.281 0.000 0.214 15 L C 1.366 178.255 176.870 0.032 0.000 1.115 15 L CA 0.087 54.962 54.840 0.058 0.000 0.820 15 L CB -0.052 42.067 42.059 0.099 0.000 0.944 15 L HN 0.783 nan 8.230 nan 0.000 0.452 16 G N -0.626 108.182 108.800 0.012 0.000 2.377 16 G HA2 0.350 4.141 3.960 -0.281 0.000 0.297 16 G HA3 0.350 4.141 3.960 -0.281 0.000 0.297 16 G C -1.572 173.319 174.900 -0.016 0.000 1.547 16 G CA -0.657 44.438 45.100 -0.008 0.000 0.833 16 G HN -0.060 nan 8.290 nan 0.000 0.583 17 E N -1.255 118.929 120.200 -0.027 0.000 2.428 17 E HA 0.831 5.012 4.350 -0.281 0.000 0.259 17 E C 0.357 176.934 176.600 -0.038 0.000 0.930 17 E CA -0.368 56.014 56.400 -0.030 0.000 0.823 17 E CB 2.485 32.169 29.700 -0.025 0.000 1.403 17 E HN 1.088 nan 8.360 nan 0.000 0.415 18 G N -0.495 108.283 108.800 -0.037 0.000 2.474 18 G HA2 0.428 4.220 3.960 -0.281 0.000 0.234 18 G HA3 0.428 4.220 3.960 -0.281 0.000 0.234 18 G C -1.598 173.281 174.900 -0.035 0.000 1.204 18 G CA -0.056 45.021 45.100 -0.040 0.000 0.939 18 G HN 0.462 nan 8.290 nan 0.000 0.491 19 A N -1.304 121.495 122.820 -0.034 0.000 3.257 19 A HA 0.753 4.905 4.320 -0.281 0.000 0.308 19 A C 0.191 177.756 177.584 -0.032 0.000 1.175 19 A CA 0.869 52.888 52.037 -0.030 0.000 1.018 19 A CB -1.242 17.741 19.000 -0.027 0.000 1.088 19 A HN 2.512 nan 8.150 nan 0.000 0.567 20 Y N -2.179 118.100 120.300 -0.035 0.000 2.675 20 Y HA 0.413 4.794 4.550 -0.281 0.000 0.312 20 Y C 0.680 176.552 175.900 -0.047 0.000 0.901 20 Y CA 0.247 58.324 58.100 -0.039 0.000 0.958 20 Y CB -0.681 37.756 38.460 -0.038 0.000 1.379 20 Y HN 1.300 nan 8.280 nan 0.000 0.544 21 G N 0.040 108.811 108.800 -0.047 0.000 2.749 21 G HA2 0.570 4.361 3.960 -0.281 0.000 0.300 21 G HA3 0.570 4.361 3.960 -0.281 0.000 0.300 21 G C -1.385 173.487 174.900 -0.047 0.000 1.352 21 G CA -0.004 45.062 45.100 -0.057 0.000 0.789 21 G HN 1.118 nan 8.290 nan 0.000 0.509 22 E N -1.453 118.717 120.200 -0.050 0.000 2.343 22 E HA 0.666 4.847 4.350 -0.281 0.000 0.270 22 E C -1.552 175.029 176.600 -0.033 0.000 0.895 22 E CA -0.945 55.434 56.400 -0.035 0.000 0.767 22 E CB 2.629 32.311 29.700 -0.030 0.000 1.248 22 E HN 0.299 nan 8.360 nan 0.000 0.440 23 V N 1.958 121.862 119.914 -0.017 0.000 2.417 23 V HA 0.332 4.283 4.120 -0.281 0.000 0.291 23 V C -0.374 175.722 176.094 0.002 0.000 1.024 23 V CA -0.593 61.703 62.300 -0.006 0.000 0.861 23 V CB 1.206 33.038 31.823 0.014 0.000 0.985 23 V HN 0.677 nan 8.190 nan 0.000 0.436 24 Q N 2.484 122.279 119.800 -0.008 0.000 2.394 24 Q HA 0.562 4.733 4.340 -0.281 0.000 0.273 24 Q C -1.214 174.773 176.000 -0.021 0.000 1.089 24 Q CA -1.115 54.685 55.803 -0.006 0.000 0.812 24 Q CB 3.057 31.792 28.738 -0.004 0.000 1.353 24 Q HN 0.628 nan 8.270 nan 0.000 0.438 25 L N 1.742 122.943 121.223 -0.036 0.000 2.360 25 L HA 0.511 4.682 4.340 -0.281 0.000 0.276 25 L C -1.109 175.719 176.870 -0.070 0.000 1.121 25 L CA 0.395 55.162 54.840 -0.121 0.000 0.845 25 L CB 0.538 42.474 42.059 -0.205 0.000 1.143 25 L HN 0.674 nan 8.230 nan 0.000 0.452 26 A N 5.466 128.262 122.820 -0.039 0.000 2.331 26 A HA 0.752 4.903 4.320 -0.281 0.000 0.320 26 A C -1.097 176.642 177.584 0.258 0.000 1.138 26 A CA -0.582 51.522 52.037 0.112 0.000 0.790 26 A CB 1.294 20.350 19.000 0.094 0.000 1.206 26 A HN 0.534 nan 8.150 nan 0.000 0.470 27 V N 3.530 123.593 119.914 0.249 0.000 2.495 27 V HA 0.273 4.224 4.120 -0.281 0.000 0.298 27 V C 0.354 176.481 176.094 0.055 0.000 1.031 27 V CA -1.057 61.347 62.300 0.172 0.000 0.871 27 V CB 1.696 33.537 31.823 0.029 0.000 0.988 27 V HN 0.962 nan 8.190 nan 0.000 0.432 28 N N 3.620 122.163 118.700 -0.261 0.000 2.468 28 N HA 0.051 4.622 4.740 -0.281 0.000 0.265 28 N C 1.313 176.574 175.510 -0.415 0.000 1.199 28 N CA -0.030 52.516 53.050 -0.839 0.000 0.928 28 N CB 0.913 38.718 38.487 -1.136 0.000 1.059 28 N HN 0.726 nan 8.380 nan 0.000 0.467 29 R N 3.100 123.373 120.500 -0.378 0.000 2.105 29 R HA -0.118 4.054 4.340 -0.281 0.000 0.239 29 R C 1.055 177.255 176.300 -0.167 0.000 1.135 29 R CA 1.634 57.605 56.100 -0.215 0.000 0.967 29 R CB 0.143 30.331 30.300 -0.187 0.000 0.861 29 R HN 0.499 nan 8.270 nan 0.000 0.442 30 V N -0.447 119.354 119.914 -0.187 0.000 2.403 30 V HA -0.112 3.839 4.120 -0.281 0.000 0.239 30 V C 2.361 178.385 176.094 -0.117 0.000 1.041 30 V CA 1.851 64.084 62.300 -0.111 0.000 1.051 30 V CB -0.017 31.758 31.823 -0.081 0.000 0.704 30 V HN 0.618 nan 8.190 nan 0.000 0.472 31 T N -2.669 111.787 114.554 -0.164 0.000 3.043 31 T HA -0.034 4.147 4.350 -0.281 0.000 0.263 31 T C 0.912 175.552 174.700 -0.100 0.000 1.094 31 T CA 1.009 63.036 62.100 -0.121 0.000 1.127 31 T CB -0.166 68.626 68.868 -0.127 0.000 0.905 31 T HN 0.598 nan 8.240 nan 0.000 0.490 32 E N 0.458 120.575 120.200 -0.138 0.000 3.413 32 E HA -0.157 4.024 4.350 -0.281 0.000 0.300 32 E C -0.598 175.985 176.600 -0.028 0.000 0.891 32 E CA 0.539 56.889 56.400 -0.083 0.000 1.050 32 E CB -1.732 27.941 29.700 -0.045 0.000 1.534 32 E HN 0.770 nan 8.360 nan 0.000 0.436 33 E N 0.307 120.488 120.200 -0.032 0.000 2.398 33 E HA 0.347 4.528 4.350 -0.281 0.000 0.263 33 E C 0.040 176.763 176.600 0.205 0.000 1.046 33 E CA 0.438 56.888 56.400 0.083 0.000 0.908 33 E CB 0.780 30.543 29.700 0.104 0.000 0.963 33 E HN 0.278 nan 8.360 nan 0.000 0.431 34 A N 2.212 125.152 122.820 0.201 0.000 2.324 34 A HA 0.639 4.790 4.320 -0.281 0.000 0.330 34 A C -0.463 177.252 177.584 0.218 0.000 1.165 34 A CA -0.626 51.506 52.037 0.157 0.000 0.813 34 A CB 0.932 19.906 19.000 -0.043 0.000 1.197 34 A HN 0.428 nan 8.150 nan 0.000 0.484 35 V N -1.911 118.088 119.914 0.142 0.000 3.188 35 V HA 0.934 4.886 4.120 -0.281 0.000 0.305 35 V C -0.199 175.944 176.094 0.082 0.000 1.232 35 V CA -0.510 61.888 62.300 0.162 0.000 1.043 35 V CB 1.297 33.103 31.823 -0.029 0.000 1.068 35 V HN 1.856 nan 8.190 nan 0.000 0.439 36 A N 1.771 124.686 122.820 0.159 0.000 2.276 36 A HA 0.845 4.996 4.320 -0.281 0.000 0.316 36 A C -0.544 177.014 177.584 -0.042 0.000 1.229 36 A CA -0.650 51.440 52.037 0.089 0.000 0.851 36 A CB 1.249 20.361 19.000 0.186 0.000 1.165 36 A HN 1.452 nan 8.150 nan 0.000 0.513 37 V N 3.487 123.318 119.914 -0.139 0.000 2.357 37 V HA 0.298 4.249 4.120 -0.281 0.000 0.284 37 V C 0.294 176.311 176.094 -0.129 0.000 1.018 37 V CA -0.625 61.507 62.300 -0.280 0.000 0.841 37 V CB 1.347 32.903 31.823 -0.445 0.000 0.991 37 V HN 0.900 nan 8.190 nan 0.000 0.437 38 K N 5.945 126.293 120.400 -0.087 0.000 2.285 38 K HA 0.500 4.651 4.320 -0.281 0.000 0.286 38 K C -0.804 175.738 176.600 -0.096 0.000 1.072 38 K CA -0.400 55.858 56.287 -0.048 0.000 0.913 38 K CB 0.543 33.046 32.500 0.006 0.000 1.067 38 K HN 0.644 nan 8.250 nan 0.000 0.479 39 I N 5.501 125.995 120.570 -0.128 0.000 2.306 39 I HA 0.146 4.147 4.170 -0.281 0.000 0.288 39 I C -0.654 175.349 176.117 -0.189 0.000 1.036 39 I CA -1.003 60.150 61.300 -0.245 0.000 1.221 39 I CB 1.569 39.430 38.000 -0.233 0.000 1.385 39 I HN 0.260 nan 8.210 nan 0.000 0.472 40 V N 5.491 125.287 119.914 -0.197 0.000 2.328 40 V HA 0.135 4.086 4.120 -0.281 0.000 0.278 40 V C 0.244 176.258 176.094 -0.134 0.000 1.021 40 V CA -0.621 61.602 62.300 -0.129 0.000 0.838 40 V CB 1.552 33.323 31.823 -0.087 0.000 0.999 40 V HN 0.636 nan 8.190 nan 0.000 0.447 41 D N 4.937 125.275 120.400 -0.104 0.000 2.416 41 D HA 0.065 4.536 4.640 -0.281 0.000 0.240 41 D C 1.095 177.360 176.300 -0.057 0.000 1.250 41 D CA -0.036 53.915 54.000 -0.082 0.000 0.967 41 D CB 1.001 41.764 40.800 -0.061 0.000 1.059 41 D HN 0.576 nan 8.370 nan 0.000 0.512 42 M N 3.136 122.704 119.600 -0.053 0.000 2.337 42 M HA -0.163 4.149 4.480 -0.281 0.000 0.261 42 M C 0.964 177.249 176.300 -0.025 0.000 1.067 42 M CA 1.203 56.481 55.300 -0.036 0.000 1.074 42 M CB 0.187 32.772 32.600 -0.026 0.000 1.395 42 M HN 0.130 nan 8.290 nan 0.000 0.431 52 I N 2.953 123.492 120.570 -0.052 0.000 2.335 52 I HA -0.078 3.923 4.170 -0.281 0.000 0.251 52 I C 2.133 178.197 176.117 -0.089 0.000 1.129 52 I CA 1.791 63.052 61.300 -0.064 0.000 1.402 52 I CB -0.265 37.700 38.000 -0.058 0.000 1.069 52 I HN 0.219 nan 8.210 nan 0.000 0.424 53 K N 1.063 121.415 120.400 -0.081 0.000 2.097 53 K HA -0.204 3.947 4.320 -0.281 0.000 0.205 53 K C 2.226 178.768 176.600 -0.097 0.000 1.050 53 K CA 1.802 58.033 56.287 -0.093 0.000 0.938 53 K CB -0.362 32.099 32.500 -0.066 0.000 0.718 53 K HN 0.378 nan 8.250 nan 0.000 0.442 54 K N 0.305 120.658 120.400 -0.078 0.000 2.155 54 K HA -0.101 4.050 4.320 -0.281 0.000 0.203 54 K C 1.982 178.528 176.600 -0.090 0.000 1.052 54 K CA 1.271 57.514 56.287 -0.074 0.000 0.948 54 K CB -0.037 32.431 32.500 -0.053 0.000 0.728 54 K HN 0.259 nan 8.250 nan 0.000 0.448 55 E N 0.682 120.826 120.200 -0.092 0.000 2.077 55 E HA -0.195 3.986 4.350 -0.281 0.000 0.193 55 E C 1.877 178.344 176.600 -0.221 0.000 0.989 55 E CA 1.349 57.688 56.400 -0.102 0.000 0.800 55 E CB -0.030 29.626 29.700 -0.073 0.000 0.746 55 E HN 0.358 nan 8.360 nan 0.000 0.452 56 I N 0.517 120.931 120.570 -0.259 0.000 2.252 56 I HA -0.302 3.699 4.170 -0.281 0.000 0.245 56 I C 2.845 178.755 176.117 -0.345 0.000 1.102 56 I CA 0.643 61.694 61.300 -0.416 0.000 1.385 56 I CB -0.410 37.403 38.000 -0.310 0.000 1.064 56 I HN 0.389 nan 8.210 nan 0.000 0.414 57 C N 1.553 120.738 119.300 -0.191 0.000 2.413 57 C HA -0.194 4.098 4.460 -0.281 0.000 0.277 57 C C 2.768 177.675 174.990 -0.137 0.000 1.228 57 C CA 1.034 59.981 59.018 -0.118 0.000 1.731 57 C CB -0.873 26.820 27.740 -0.079 0.000 2.042 57 C HN 0.403 nan 8.230 nan 0.000 0.468 58 I N 1.055 121.532 120.570 -0.156 0.000 2.226 58 I HA -0.179 3.823 4.170 -0.281 0.000 0.245 58 I C 2.389 178.336 176.117 -0.283 0.000 1.100 58 I CA 1.597 62.798 61.300 -0.165 0.000 1.374 58 I CB -0.744 37.191 38.000 -0.107 0.000 1.057 58 I HN 0.485 nan 8.210 nan 0.000 0.413 59 N N 1.130 119.586 118.700 -0.408 0.000 2.166 59 N HA -0.176 4.396 4.740 -0.281 0.000 0.186 59 N C 1.706 177.050 175.510 -0.277 0.000 1.019 59 N CA 1.215 53.960 53.050 -0.508 0.000 0.856 59 N CB -0.101 37.858 38.487 -0.881 0.000 0.993 59 N HN 0.407 nan 8.380 nan 0.000 0.426 60 K N 0.815 121.092 120.400 -0.205 0.000 2.280 60 K HA -0.053 4.098 4.320 -0.281 0.000 0.202 60 K C 1.711 178.347 176.600 0.060 0.000 1.047 60 K CA 0.816 57.152 56.287 0.082 0.000 0.942 60 K CB -0.048 32.520 32.500 0.114 0.000 0.739 60 K HN 0.378 nan 8.250 nan 0.000 0.457 61 M N -0.143 119.452 119.600 -0.009 0.000 2.493 61 M HA 0.234 4.546 4.480 -0.281 0.000 0.244 61 M C -0.492 175.839 176.300 0.051 0.000 1.182 61 M CA 0.241 55.553 55.300 0.021 0.000 0.981 61 M CB 0.126 32.726 32.600 -0.000 0.000 1.551 61 M HN -0.176 nan 8.290 nan 0.000 0.476 62 L N 1.931 123.174 121.223 0.032 0.000 2.296 62 L HA 0.530 4.701 4.340 -0.281 0.000 0.286 62 L C -0.728 176.204 176.870 0.104 0.000 1.023 62 L CA -0.508 54.393 54.840 0.102 0.000 0.812 62 L CB 1.373 43.369 42.059 -0.106 0.000 1.223 62 L HN 0.267 nan 8.230 nan 0.000 0.421 63 N N 2.432 121.207 118.700 0.124 0.000 2.701 63 N HA 0.283 4.855 4.740 -0.281 0.000 0.258 63 N C -1.449 173.905 175.510 -0.261 0.000 1.262 63 N CA -0.364 52.672 53.050 -0.022 0.000 0.780 63 N CB 0.618 39.133 38.487 0.047 0.000 1.380 63 N HN 0.606 nan 8.380 nan 0.000 0.548 64 H N 1.565 120.381 119.070 -0.423 0.000 3.079 64 H HA 0.160 4.546 4.556 -0.283 0.000 0.356 64 H C 0.289 175.480 175.328 -0.229 0.000 1.221 64 H CA -0.374 55.360 56.048 -0.523 0.000 1.185 64 H CB 1.774 30.872 29.762 -1.107 0.000 1.882 64 H HN 0.540 nan 8.280 nan 0.000 0.543 65 E N 2.476 122.362 120.200 -0.523 0.000 2.331 65 E HA -0.169 4.012 4.350 -0.281 0.000 0.199 65 E C -0.235 176.354 176.600 -0.019 0.000 1.008 65 E CA 1.306 57.568 56.400 -0.229 0.000 0.843 65 E CB -0.071 29.471 29.700 -0.265 0.000 0.761 65 E HN 0.491 nan 8.360 nan 0.000 0.507 66 N N 0.133 118.953 118.700 0.200 0.000 2.275 66 N HA 0.181 4.752 4.740 -0.281 0.000 0.236 66 N C -1.302 174.329 175.510 0.200 0.000 1.154 66 N CA -0.157 53.023 53.050 0.217 0.000 0.866 66 N CB 1.570 40.207 38.487 0.251 0.000 1.093 66 N HN -0.115 nan 8.380 nan 0.000 0.515 67 V N 0.999 121.021 119.914 0.180 0.000 2.577 67 V HA 0.256 4.207 4.120 -0.281 0.000 0.303 67 V C 0.159 176.339 176.094 0.145 0.000 1.042 67 V CA -1.016 61.406 62.300 0.204 0.000 0.872 67 V CB 2.202 34.150 31.823 0.209 0.000 0.998 67 V HN -0.169 nan 8.190 nan 0.000 0.423 68 V N 5.430 125.457 119.914 0.188 0.000 2.539 68 V HA -0.018 3.933 4.120 -0.281 0.000 0.300 68 V C 0.856 176.984 176.094 0.057 0.000 1.019 68 V CA 0.258 62.632 62.300 0.124 0.000 1.160 68 V CB -0.111 31.813 31.823 0.168 0.000 0.901 68 V HN 0.791 nan 8.190 nan 0.000 0.481 69 K N 4.491 124.863 120.400 -0.047 0.000 2.355 69 K HA 0.262 4.413 4.320 -0.281 0.000 0.270 69 K C -0.500 175.929 176.600 -0.285 0.000 1.003 69 K CA -0.155 56.026 56.287 -0.176 0.000 0.957 69 K CB 0.580 32.913 32.500 -0.278 0.000 0.939 69 K HN 0.526 nan 8.250 nan 0.000 0.482 70 F N 2.693 122.428 119.950 -0.359 0.000 2.426 70 F HA 0.223 4.603 4.527 -0.245 0.000 0.348 70 F C -0.296 175.356 175.800 -0.246 0.000 1.124 70 F CA -0.730 57.111 58.000 -0.265 0.000 1.008 70 F CB 0.570 39.514 39.000 -0.094 0.000 1.139 70 F HN 0.479 nan 8.300 nan 0.000 0.452 71 Y N 3.711 123.717 120.300 -0.490 0.000 2.436 71 Y HA 0.540 4.911 4.550 -0.298 0.000 0.288 71 Y C 1.413 176.919 175.900 -0.657 0.000 1.112 71 Y CA 0.108 57.957 58.100 -0.419 0.000 1.220 71 Y CB -0.199 38.118 38.460 -0.238 0.000 1.073 71 Y HN 0.692 nan 8.280 nan 0.000 0.552 72 G N -1.115 107.079 108.800 -1.010 0.000 2.324 72 G HA2 0.393 4.184 3.960 -0.281 0.000 0.293 72 G HA3 0.393 4.184 3.960 -0.281 0.000 0.293 72 G C -2.019 172.732 174.900 -0.248 0.000 1.297 72 G CA -0.677 44.006 45.100 -0.695 0.000 0.853 72 G HN 0.368 nan 8.290 nan 0.000 0.535 73 H N -1.760 117.358 119.070 0.081 0.000 2.980 73 H HA 0.903 5.338 4.556 -0.203 0.000 0.367 73 H C -0.676 174.790 175.328 0.231 0.000 1.206 73 H CA -1.199 55.035 56.048 0.309 0.000 1.126 73 H CB 2.110 32.116 29.762 0.406 0.000 1.838 73 H HN 0.574 nan 8.280 nan 0.000 0.552 74 R N 1.404 122.174 120.500 0.450 0.000 2.435 74 R HA 0.411 4.582 4.340 -0.281 0.000 0.308 74 R C 0.346 176.889 176.300 0.404 0.000 0.975 74 R CA -0.569 55.727 56.100 0.326 0.000 0.867 74 R CB 0.669 31.153 30.300 0.306 0.000 1.171 74 R HN 0.875 nan 8.270 nan 0.000 0.470 75 R N 1.937 122.630 120.500 0.323 0.000 2.092 75 R HA -0.081 4.091 4.340 -0.281 0.000 0.226 75 R C -0.423 176.019 176.300 0.236 0.000 1.140 75 R CA 1.267 57.522 56.100 0.257 0.000 0.910 75 R CB -0.258 30.159 30.300 0.195 0.000 0.822 75 R HN 0.793 nan 8.270 nan 0.000 0.433 76 E N 0.003 120.315 120.200 0.187 0.000 2.560 76 E HA -0.260 3.921 4.350 -0.281 0.000 0.158 76 E C 0.323 177.015 176.600 0.153 0.000 1.709 76 E CA 0.100 56.603 56.400 0.171 0.000 0.653 76 E CB -1.139 28.694 29.700 0.222 0.000 1.090 76 E HN 0.645 nan 8.360 nan 0.000 0.355 77 G N 3.260 112.123 108.800 0.106 0.000 2.574 77 G HA2 -0.465 3.326 3.960 -0.281 0.000 0.301 77 G HA3 -0.465 3.326 3.960 -0.281 0.000 0.301 77 G C 0.572 175.513 174.900 0.069 0.000 1.166 77 G CA 0.659 45.807 45.100 0.080 0.000 0.971 77 G HN 0.550 nan 8.290 nan 0.000 0.542 78 N N -0.170 118.563 118.700 0.056 0.000 2.510 78 N HA 0.257 4.828 4.740 -0.281 0.000 0.186 78 N C 0.833 176.345 175.510 0.003 0.000 1.051 78 N CA 0.153 53.220 53.050 0.027 0.000 0.877 78 N CB 0.236 38.731 38.487 0.013 0.000 1.183 78 N HN 0.444 nan 8.380 nan 0.000 0.443 79 I N 2.332 122.900 120.570 -0.004 0.000 2.664 79 I HA 0.000 4.001 4.170 -0.281 0.000 0.284 79 I C 0.449 176.469 176.117 -0.162 0.000 1.154 79 I CA 0.214 61.437 61.300 -0.127 0.000 1.402 79 I CB -0.250 37.656 38.000 -0.158 0.000 1.395 79 I HN 0.227 nan 8.210 nan 0.000 0.545 80 Q N 6.541 126.219 119.800 -0.204 0.000 2.256 80 Q HA 0.292 4.463 4.340 -0.281 0.000 0.254 80 Q C -1.688 174.178 176.000 -0.223 0.000 0.916 80 Q CA -0.150 55.603 55.803 -0.084 0.000 0.932 80 Q CB 0.906 29.625 28.738 -0.032 0.000 1.207 80 Q HN 0.365 nan 8.270 nan 0.000 0.426 81 Y N 3.984 124.355 120.300 0.119 0.000 2.388 81 Y HA 0.405 4.790 4.550 -0.274 0.000 0.328 81 Y C -1.001 174.990 175.900 0.151 0.000 0.963 81 Y CA -0.848 57.287 58.100 0.058 0.000 1.240 81 Y CB 0.932 39.434 38.460 0.069 0.000 1.118 81 Y HN 0.471 nan 8.280 nan 0.000 0.484 82 L N 4.586 125.916 121.223 0.179 0.000 2.264 82 L HA 0.394 4.566 4.340 -0.281 0.000 0.289 82 L C -0.931 176.010 176.870 0.119 0.000 1.044 82 L CA -0.353 54.680 54.840 0.321 0.000 0.807 82 L CB 0.057 42.306 42.059 0.316 0.000 1.192 82 L HN 0.394 nan 8.230 nan 0.000 0.425 83 F N 5.106 125.095 119.950 0.066 0.000 2.390 83 F HA 0.505 4.986 4.527 -0.076 0.000 0.361 83 F C 0.141 175.967 175.800 0.043 0.000 1.124 83 F CA -0.226 57.763 58.000 -0.019 0.000 1.149 83 F CB 0.371 39.270 39.000 -0.168 0.000 1.160 83 F HN 0.224 nan 8.300 nan 0.000 0.501 84 L N 1.304 122.651 121.223 0.207 0.000 2.279 84 L HA 0.455 4.627 4.340 -0.281 0.000 0.262 84 L C 0.104 177.083 176.870 0.182 0.000 1.019 84 L CA -1.257 53.648 54.840 0.109 0.000 0.823 84 L CB 1.484 43.636 42.059 0.154 0.000 1.358 84 L HN 0.397 nan 8.230 nan 0.000 0.432 85 E N 0.486 120.701 120.200 0.025 0.000 2.414 85 E HA -0.054 4.128 4.350 -0.281 0.000 0.263 85 E C -1.553 175.206 176.600 0.265 0.000 1.000 85 E CA -0.147 56.374 56.400 0.201 0.000 0.914 85 E CB 0.568 30.305 29.700 0.062 0.000 0.948 85 E HN 0.368 nan 8.360 nan 0.000 0.444 86 Y N 4.894 125.308 120.300 0.190 0.000 2.350 86 Y HA 0.275 4.656 4.550 -0.282 0.000 0.340 86 Y C -0.995 174.969 175.900 0.107 0.000 1.006 86 Y CA -1.304 56.873 58.100 0.129 0.000 1.166 86 Y CB 0.630 39.168 38.460 0.130 0.000 1.168 86 Y HN 0.464 nan 8.280 nan 0.000 0.502 87 C N 6.056 125.067 119.300 -0.482 0.000 2.301 87 C HA 0.195 4.487 4.460 -0.281 0.000 0.313 87 C C 1.503 176.067 174.990 -0.709 0.000 1.121 87 C CA -0.141 58.614 59.018 -0.438 0.000 1.507 87 C CB -0.758 26.881 27.740 -0.167 0.000 1.975 87 C HN 0.993 nan 8.230 nan 0.000 0.425 88 S N 1.664 116.870 115.700 -0.824 0.000 2.469 88 S HA -0.098 4.203 4.470 -0.281 0.000 0.238 88 S C 1.756 176.254 174.600 -0.170 0.000 0.998 88 S CA 1.443 59.338 58.200 -0.508 0.000 0.957 88 S CB -0.251 62.844 63.200 -0.174 0.000 0.764 88 S HN 0.922 nan 8.310 nan 0.000 0.514 89 G N 0.911 109.628 108.800 -0.138 0.000 2.650 89 G HA2 0.426 4.217 3.960 -0.281 0.000 0.214 89 G HA3 0.426 4.217 3.960 -0.281 0.000 0.214 89 G C 0.954 175.829 174.900 -0.041 0.000 1.136 89 G CA 0.168 45.238 45.100 -0.051 0.000 0.789 89 G HN 1.169 nan 8.290 nan 0.000 0.536 90 G N -0.048 108.712 108.800 -0.065 0.000 2.593 90 G HA2 -0.218 3.573 3.960 -0.281 0.000 0.237 90 G HA3 -0.218 3.573 3.960 -0.281 0.000 0.237 90 G C -0.322 174.556 174.900 -0.036 0.000 1.312 90 G CA -0.180 44.903 45.100 -0.028 0.000 0.896 90 G HN 0.500 nan 8.290 nan 0.000 0.574 91 E N -0.146 120.048 120.200 -0.010 0.000 2.301 91 E HA 0.413 4.594 4.350 -0.281 0.000 0.275 91 E C 1.364 177.950 176.600 -0.024 0.000 1.030 91 E CA -0.467 55.926 56.400 -0.011 0.000 0.852 91 E CB 1.714 31.431 29.700 0.028 0.000 1.060 91 E HN 0.541 nan 8.360 nan 0.000 0.401 92 L N 3.665 124.830 121.223 -0.096 0.000 2.187 92 L HA -0.165 4.006 4.340 -0.281 0.000 0.213 92 L C 1.726 178.552 176.870 -0.074 0.000 1.100 92 L CA 1.534 56.255 54.840 -0.198 0.000 0.765 92 L CB -0.459 41.425 42.059 -0.292 0.000 0.904 92 L HN 0.689 nan 8.230 nan 0.000 0.437 93 F N 0.700 120.577 119.950 -0.121 0.000 2.115 93 F HA -0.296 4.062 4.527 -0.281 0.000 0.300 93 F C 1.978 177.744 175.800 -0.057 0.000 1.092 93 F CA 2.197 60.151 58.000 -0.076 0.000 1.245 93 F CB -0.333 38.630 39.000 -0.061 0.000 0.995 93 F HN 0.234 nan 8.300 nan 0.000 0.481 94 D N -0.306 120.198 120.400 0.172 0.000 2.363 94 D HA -0.042 4.429 4.640 -0.281 0.000 0.220 94 D C 1.831 178.121 176.300 -0.016 0.000 0.994 94 D CA 0.436 54.489 54.000 0.088 0.000 0.890 94 D CB -0.166 40.708 40.800 0.123 0.000 0.906 94 D HN 0.321 nan 8.370 nan 0.000 0.530 95 R N 0.061 120.531 120.500 -0.051 0.000 2.334 95 R HA 0.238 4.409 4.340 -0.281 0.000 0.216 95 R C 0.560 176.827 176.300 -0.056 0.000 0.905 95 R CA -0.117 55.965 56.100 -0.030 0.000 1.064 95 R CB 0.582 30.872 30.300 -0.017 0.000 1.046 95 R HN 0.214 nan 8.270 nan 0.000 0.508 96 I N 1.901 122.385 120.570 -0.145 0.000 2.304 96 I HA 0.133 4.134 4.170 -0.281 0.000 0.291 96 I C 0.375 176.378 176.117 -0.189 0.000 1.018 96 I CA -0.501 60.693 61.300 -0.176 0.000 1.260 96 I CB 1.243 39.082 38.000 -0.268 0.000 1.390 96 I HN -0.099 nan 8.210 nan 0.000 0.475 97 E N 8.759 128.883 120.200 -0.126 0.000 2.259 97 E HA 0.253 4.434 4.350 -0.281 0.000 0.281 97 E C -2.311 174.209 176.600 -0.132 0.000 1.037 97 E CA -1.860 54.473 56.400 -0.111 0.000 0.854 97 E CB 0.872 30.529 29.700 -0.071 0.000 1.051 97 E HN 0.251 nan 8.360 nan 0.000 0.409 98 P HA -0.072 nan 4.420 nan 0.000 0.260 98 P C -0.446 176.786 177.300 -0.113 0.000 1.172 98 P CA 0.839 63.861 63.100 -0.129 0.000 0.760 98 P CB 0.347 31.989 31.700 -0.096 0.000 0.773 99 D N 1.799 122.120 120.400 -0.132 0.000 3.006 99 D HA -0.216 4.255 4.640 -0.281 0.000 0.208 99 D C 0.366 176.594 176.300 -0.119 0.000 1.116 99 D CA 1.469 55.393 54.000 -0.127 0.000 0.998 99 D CB -1.225 39.516 40.800 -0.099 0.000 1.124 99 D HN 0.373 nan 8.370 nan 0.000 0.413 100 I N -2.689 117.812 120.570 -0.115 0.000 3.739 100 I HA 0.444 4.446 4.170 -0.281 0.000 0.272 100 I C 1.949 178.004 176.117 -0.104 0.000 1.167 100 I CA 0.342 61.583 61.300 -0.098 0.000 1.386 100 I CB 0.273 38.230 38.000 -0.073 0.000 1.490 100 I HN 0.273 nan 8.210 nan 0.000 0.452 101 G N 2.568 111.303 108.800 -0.109 0.000 2.826 101 G HA2 -0.166 3.625 3.960 -0.281 0.000 0.233 101 G HA3 -0.166 3.625 3.960 -0.281 0.000 0.233 101 G C -0.262 174.603 174.900 -0.058 0.000 1.296 101 G CA 0.092 45.131 45.100 -0.101 0.000 1.001 101 G HN 0.385 nan 8.290 nan 0.000 0.576 102 M N -1.893 117.689 119.600 -0.030 0.000 2.833 102 M HA 0.671 4.983 4.480 -0.281 0.000 0.270 102 M C -3.269 173.035 176.300 0.007 0.000 1.209 102 M CA -1.629 53.675 55.300 0.005 0.000 0.826 102 M CB 1.306 33.941 32.600 0.059 0.000 1.657 102 M HN 0.357 nan 8.290 nan 0.000 0.492 103 P HA 0.092 nan 4.420 nan 0.000 0.265 103 P C -0.037 177.275 177.300 0.020 0.000 1.193 103 P CA 0.240 63.343 63.100 0.004 0.000 0.765 103 P CB 0.597 32.292 31.700 -0.008 0.000 0.823 104 E N 4.544 124.768 120.200 0.040 0.000 2.097 104 E HA -0.217 3.965 4.350 -0.281 0.000 0.196 104 E C -0.797 175.862 176.600 0.100 0.000 1.000 104 E CA 1.730 58.197 56.400 0.110 0.000 0.804 104 E CB -1.027 28.765 29.700 0.152 0.000 0.740 104 E HN 0.432 nan 8.360 nan 0.000 0.454 105 P HA -0.139 nan 4.420 nan 0.000 0.215 105 P C 0.544 177.753 177.300 -0.152 0.000 1.153 105 P CA 1.540 64.594 63.100 -0.077 0.000 0.853 105 P CB 0.006 31.661 31.700 -0.075 0.000 0.788 106 D N -0.705 119.607 120.400 -0.146 0.000 2.097 106 D HA -0.117 4.355 4.640 -0.281 0.000 0.195 106 D C 2.037 178.172 176.300 -0.275 0.000 0.989 106 D CA 1.586 55.402 54.000 -0.307 0.000 0.827 106 D CB -0.960 39.727 40.800 -0.188 0.000 0.966 106 D HN 0.041 nan 8.370 nan 0.000 0.456 107 A N 0.743 123.573 122.820 0.017 0.000 1.902 107 A HA -0.246 3.905 4.320 -0.281 0.000 0.217 107 A C 2.132 179.830 177.584 0.191 0.000 1.181 107 A CA 1.742 53.897 52.037 0.196 0.000 0.623 107 A CB -0.683 18.428 19.000 0.186 0.000 0.818 107 A HN 0.235 nan 8.150 nan 0.000 0.443 108 Q N -0.583 119.241 119.800 0.040 0.000 2.050 108 Q HA -0.228 3.944 4.340 -0.281 0.000 0.202 108 Q C 2.387 178.027 176.000 -0.600 0.000 0.980 108 Q CA 1.793 57.372 55.803 -0.374 0.000 0.840 108 Q CB -0.169 28.110 28.738 -0.765 0.000 0.898 108 Q HN 0.705 nan 8.270 nan 0.000 0.424 109 R N -0.682 119.552 120.500 -0.444 0.000 2.081 109 R HA -0.157 4.014 4.340 -0.281 0.000 0.235 109 R C 2.012 178.245 176.300 -0.112 0.000 1.131 109 R CA 1.635 57.536 56.100 -0.331 0.000 0.960 109 R CB -0.260 29.829 30.300 -0.352 0.000 0.856 109 R HN 0.213 nan 8.270 nan 0.000 0.436 110 F N -0.160 119.787 119.950 -0.004 0.000 2.186 110 F HA -0.100 4.258 4.527 -0.281 0.000 0.299 110 F C 2.033 177.892 175.800 0.099 0.000 1.090 110 F CA 0.759 58.789 58.000 0.050 0.000 1.307 110 F CB -0.872 38.165 39.000 0.061 0.000 1.019 110 F HN 0.026 nan 8.300 nan 0.000 0.489 111 F N 0.301 120.353 119.950 0.170 0.000 2.146 111 F HA -0.173 4.186 4.527 -0.280 0.000 0.298 111 F C 2.607 178.535 175.800 0.213 0.000 1.096 111 F CA 1.720 59.825 58.000 0.175 0.000 1.275 111 F CB -0.805 38.325 39.000 0.217 0.000 1.008 111 F HN 0.066 nan 8.300 nan 0.000 0.480 112 H N -0.793 118.315 119.070 0.063 0.000 2.319 112 H HA -0.195 4.192 4.556 -0.282 0.000 0.299 112 H C 2.219 177.559 175.328 0.020 0.000 1.092 112 H CA 1.523 57.552 56.048 -0.032 0.000 1.302 112 H CB -0.143 29.530 29.762 -0.147 0.000 1.373 112 H HN 0.384 nan 8.280 nan 0.000 0.497 113 Q N 0.121 120.031 119.800 0.183 0.000 2.119 113 Q HA -0.129 4.042 4.340 -0.281 0.000 0.201 113 Q C 2.358 178.407 176.000 0.082 0.000 0.972 113 Q CA 0.934 56.822 55.803 0.143 0.000 0.847 113 Q CB -0.035 28.805 28.738 0.170 0.000 0.903 113 Q HN 0.294 nan 8.270 nan 0.000 0.433 114 L N 0.260 121.500 121.223 0.029 0.000 2.017 114 L HA -0.193 3.978 4.340 -0.281 0.000 0.208 114 L C 2.081 178.877 176.870 -0.123 0.000 1.073 114 L CA 1.741 56.545 54.840 -0.059 0.000 0.745 114 L CB -0.390 41.612 42.059 -0.094 0.000 0.894 114 L HN 0.228 nan 8.230 nan 0.000 0.432 115 M N -0.517 118.969 119.600 -0.190 0.000 2.108 115 M HA -0.155 4.156 4.480 -0.281 0.000 0.261 115 M C 2.425 178.694 176.300 -0.053 0.000 1.066 115 M CA 1.817 57.023 55.300 -0.158 0.000 1.107 115 M CB -1.717 30.824 32.600 -0.098 0.000 1.356 115 M HN 0.468 nan 8.290 nan 0.000 0.406 116 A N 0.141 122.977 122.820 0.027 0.000 1.883 116 A HA -0.049 4.102 4.320 -0.281 0.000 0.217 116 A C 2.441 179.996 177.584 -0.048 0.000 1.186 116 A CA 2.104 54.182 52.037 0.068 0.000 0.624 116 A CB -1.466 17.643 19.000 0.182 0.000 0.822 116 A HN 0.513 nan 8.150 nan 0.000 0.444 117 G N -0.711 108.068 108.800 -0.035 0.000 2.418 117 G HA2 -0.095 3.697 3.960 -0.281 0.000 0.217 117 G HA3 -0.095 3.697 3.960 -0.281 0.000 0.217 117 G C 1.500 176.356 174.900 -0.074 0.000 1.158 117 G CA 1.243 46.288 45.100 -0.091 0.000 0.771 117 G HN 0.331 nan 8.290 nan 0.000 0.545 118 V N 0.511 120.353 119.914 -0.121 0.000 2.427 118 V HA -0.149 3.803 4.120 -0.281 0.000 0.248 118 V C 3.013 178.922 176.094 -0.309 0.000 1.051 118 V CA 1.304 63.448 62.300 -0.261 0.000 1.048 118 V CB -0.295 31.330 31.823 -0.329 0.000 0.666 118 V HN 0.235 nan 8.190 nan 0.000 0.456 119 V N -0.641 119.179 119.914 -0.156 0.000 2.332 119 V HA -0.308 3.643 4.120 -0.281 0.000 0.248 119 V C 2.213 178.303 176.094 -0.007 0.000 1.055 119 V CA 2.546 64.815 62.300 -0.052 0.000 1.038 119 V CB -0.781 31.042 31.823 0.000 0.000 0.651 119 V HN 0.686 nan 8.190 nan 0.000 0.450 120 Y N 0.536 120.729 120.300 -0.178 0.000 2.114 120 Y HA -0.227 4.154 4.550 -0.283 0.000 0.284 120 Y C 2.222 178.105 175.900 -0.029 0.000 1.143 120 Y CA 1.731 59.725 58.100 -0.177 0.000 1.135 120 Y CB -0.425 37.700 38.460 -0.559 0.000 0.980 120 Y HN 0.131 nan 8.280 nan 0.000 0.499 121 L N -0.543 120.607 121.223 -0.122 0.000 1.989 121 L HA -0.325 3.847 4.340 -0.281 0.000 0.211 121 L C 2.552 179.508 176.870 0.144 0.000 1.071 121 L CA 2.117 56.945 54.840 -0.020 0.000 0.749 121 L CB -1.004 41.188 42.059 0.222 0.000 0.890 121 L HN 0.397 nan 8.230 nan 0.000 0.431 122 H N -0.955 118.184 119.070 0.116 0.000 2.421 122 H HA -0.125 4.262 4.556 -0.282 0.000 0.298 122 H C 2.268 177.672 175.328 0.126 0.000 1.087 122 H CA 0.476 56.692 56.048 0.281 0.000 1.330 122 H CB -0.113 29.784 29.762 0.224 0.000 1.388 122 H HN 0.444 nan 8.280 nan 0.000 0.526 123 G N 1.570 110.430 108.800 0.099 0.000 2.442 123 G HA2 -0.213 3.579 3.960 -0.281 0.000 0.219 123 G HA3 -0.213 3.579 3.960 -0.281 0.000 0.219 123 G C 1.497 176.331 174.900 -0.111 0.000 1.141 123 G CA 1.045 46.136 45.100 -0.014 0.000 0.763 123 G HN 0.559 nan 8.290 nan 0.000 0.554 124 I N -2.769 117.676 120.570 -0.209 0.000 3.855 124 I HA 0.524 4.525 4.170 -0.281 0.000 0.327 124 I C 1.328 177.330 176.117 -0.192 0.000 1.359 124 I CA 0.200 61.371 61.300 -0.215 0.000 1.142 124 I CB -0.077 37.746 38.000 -0.294 0.000 1.041 124 I HN 0.161 nan 8.210 nan 0.000 0.403 125 G N 2.225 110.878 108.800 -0.246 0.000 2.143 125 G HA2 -0.249 3.542 3.960 -0.281 0.000 0.248 125 G HA3 -0.249 3.542 3.960 -0.281 0.000 0.248 125 G C -0.029 174.642 174.900 -0.381 0.000 0.991 125 G CA 0.250 44.976 45.100 -0.624 0.000 0.689 125 G HN 0.530 nan 8.290 nan 0.000 0.522 126 I N 0.717 121.361 120.570 0.124 0.000 2.377 126 I HA 0.528 4.530 4.170 -0.281 0.000 0.293 126 I C 0.400 176.885 176.117 0.613 0.000 0.987 126 I CA -0.580 60.917 61.300 0.329 0.000 1.185 126 I CB 2.117 40.238 38.000 0.201 0.000 1.341 126 I HN 0.104 nan 8.210 nan 0.000 0.455 127 T N 3.689 118.559 114.554 0.527 0.000 2.807 127 T HA 0.217 4.398 4.350 -0.281 0.000 0.279 127 T C 0.809 175.690 174.700 0.302 0.000 0.993 127 T CA -0.343 61.977 62.100 0.366 0.000 0.970 127 T CB 0.900 69.828 68.868 0.100 0.000 0.950 127 T HN 0.622 nan 8.240 nan 0.000 0.441 128 H N 4.719 123.902 119.070 0.189 0.000 2.333 128 H HA 0.078 4.465 4.556 -0.282 0.000 0.302 128 H C 1.281 176.611 175.328 0.004 0.000 1.075 128 H CA 1.988 58.058 56.048 0.037 0.000 1.348 128 H CB 0.202 29.912 29.762 -0.087 0.000 1.393 128 H HN 0.836 nan 8.280 nan 0.000 0.509 129 R N -0.607 120.021 120.500 0.213 0.000 3.922 129 R HA -0.178 3.994 4.340 -0.281 0.000 0.447 129 R C -0.503 175.886 176.300 0.149 0.000 1.035 129 R CA 1.190 57.373 56.100 0.140 0.000 1.289 129 R CB -1.570 28.774 30.300 0.074 0.000 1.906 129 R HN 0.343 nan 8.270 nan 0.000 0.540 130 D N 0.276 120.863 120.400 0.311 0.000 3.007 130 D HA 0.270 4.741 4.640 -0.281 0.000 0.363 130 D C -0.398 175.933 176.300 0.052 0.000 1.474 130 D CA -0.253 53.846 54.000 0.165 0.000 0.767 130 D CB 0.278 41.129 40.800 0.084 0.000 1.227 130 D HN 0.151 nan 8.370 nan 0.000 0.471 131 I N 2.198 122.719 120.570 -0.082 0.000 2.517 131 I HA 0.128 4.129 4.170 -0.281 0.000 0.285 131 I C 0.500 176.394 176.117 -0.372 0.000 1.106 131 I CA 0.556 61.658 61.300 -0.328 0.000 1.402 131 I CB 0.251 38.111 38.000 -0.232 0.000 1.399 131 I HN 0.056 nan 8.210 nan 0.000 0.535 132 K N 5.234 125.360 120.400 -0.456 0.000 2.607 132 K HA 0.424 4.575 4.320 -0.281 0.000 0.287 132 K C -2.858 173.546 176.600 -0.326 0.000 0.996 132 K CA -1.525 54.340 56.287 -0.704 0.000 0.876 132 K CB 1.136 32.948 32.500 -1.146 0.000 1.496 132 K HN -0.084 nan 8.250 nan 0.000 0.415 133 P HA -0.181 nan 4.420 nan 0.000 0.218 133 P C 0.232 177.544 177.300 0.020 0.000 1.146 133 P CA 1.391 64.481 63.100 -0.015 0.000 0.813 133 P CB 0.149 31.912 31.700 0.106 0.000 0.778 134 E N -1.180 119.013 120.200 -0.012 0.000 2.268 134 E HA -0.088 4.093 4.350 -0.281 0.000 0.195 134 E C 1.162 177.703 176.600 -0.099 0.000 0.995 134 E CA 0.772 57.120 56.400 -0.087 0.000 0.836 134 E CB -0.565 29.021 29.700 -0.190 0.000 0.763 134 E HN 0.264 nan 8.360 nan 0.000 0.491 135 N N -0.105 118.519 118.700 -0.126 0.000 2.230 135 N HA 0.118 4.689 4.740 -0.281 0.000 0.202 135 N C -0.656 174.774 175.510 -0.133 0.000 1.119 135 N CA 0.164 53.142 53.050 -0.120 0.000 0.851 135 N CB 0.673 39.079 38.487 -0.135 0.000 0.990 135 N HN 0.119 nan 8.380 nan 0.000 0.497 136 L N 1.680 122.825 121.223 -0.129 0.000 2.295 136 L HA 0.458 4.630 4.340 -0.281 0.000 0.281 136 L C -0.214 176.590 176.870 -0.110 0.000 1.018 136 L CA -0.409 54.354 54.840 -0.129 0.000 0.841 136 L CB 1.276 43.241 42.059 -0.156 0.000 1.218 136 L HN -0.233 nan 8.230 nan 0.000 0.424 137 L N 3.995 125.173 121.223 -0.076 0.000 2.387 137 L HA 0.616 4.787 4.340 -0.281 0.000 0.266 137 L C -0.414 176.411 176.870 -0.075 0.000 1.059 137 L CA -0.773 54.026 54.840 -0.068 0.000 0.801 137 L CB 1.559 43.596 42.059 -0.038 0.000 1.223 137 L HN 0.436 nan 8.230 nan 0.000 0.456 138 L N 0.938 122.115 121.223 -0.077 0.000 2.362 138 L HA 0.389 4.560 4.340 -0.281 0.000 0.275 138 L C -0.608 176.232 176.870 -0.051 0.000 0.998 138 L CA -0.889 53.924 54.840 -0.045 0.000 0.820 138 L CB 1.891 43.926 42.059 -0.040 0.000 1.270 138 L HN 0.636 nan 8.230 nan 0.000 0.415 139 D N 1.438 121.826 120.400 -0.021 0.000 2.478 139 D HA 0.044 4.516 4.640 -0.281 0.000 0.274 139 D C 0.979 177.264 176.300 -0.025 0.000 1.234 139 D CA -0.447 53.524 54.000 -0.049 0.000 1.069 139 D CB 0.450 41.242 40.800 -0.014 0.000 1.113 139 D HN 0.567 nan 8.370 nan 0.000 0.571 140 E N 0.270 120.458 120.200 -0.020 0.000 2.171 140 E HA -0.262 3.919 4.350 -0.281 0.000 0.197 140 E C 1.272 177.887 176.600 0.025 0.000 0.997 140 E CA 1.117 57.521 56.400 0.007 0.000 0.810 140 E CB -0.492 29.222 29.700 0.023 0.000 0.738 140 E HN 0.510 nan 8.360 nan 0.000 0.467 141 R N 0.788 121.306 120.500 0.030 0.000 2.426 141 R HA 0.060 4.231 4.340 -0.281 0.000 0.263 141 R C -0.362 175.973 176.300 0.058 0.000 0.961 141 R CA 0.213 56.335 56.100 0.036 0.000 1.086 141 R CB 0.167 30.484 30.300 0.028 0.000 1.186 141 R HN -0.032 nan 8.270 nan 0.000 0.537 142 D N 0.427 120.876 120.400 0.083 0.000 2.945 142 D HA -0.172 4.299 4.640 -0.281 0.000 0.225 142 D C -1.026 175.410 176.300 0.227 0.000 1.158 142 D CA 1.012 55.114 54.000 0.171 0.000 0.805 142 D CB -1.491 39.427 40.800 0.196 0.000 1.098 142 D HN 0.400 nan 8.370 nan 0.000 0.426 143 N N 0.374 119.153 118.700 0.132 0.000 2.458 143 N HA 0.352 4.923 4.740 -0.281 0.000 0.270 143 N C 0.349 175.933 175.510 0.123 0.000 1.102 143 N CA -0.428 52.700 53.050 0.129 0.000 0.967 143 N CB 1.290 39.820 38.487 0.071 0.000 1.078 143 N HN 0.223 nan 8.380 nan 0.000 0.471 144 L N 2.245 123.563 121.223 0.159 0.000 2.380 144 L HA 0.305 4.476 4.340 -0.281 0.000 0.273 144 L C -0.667 176.239 176.870 0.060 0.000 1.138 144 L CA -0.013 54.873 54.840 0.077 0.000 0.832 144 L CB 0.303 42.418 42.059 0.093 0.000 1.124 144 L HN 0.489 nan 8.230 nan 0.000 0.454 145 K N 6.130 126.547 120.400 0.028 0.000 2.507 145 K HA 0.460 4.612 4.320 -0.281 0.000 0.251 145 K C -1.169 175.457 176.600 0.042 0.000 0.943 145 K CA -0.522 55.799 56.287 0.057 0.000 0.794 145 K CB 2.172 34.707 32.500 0.058 0.000 1.188 145 K HN 0.517 nan 8.250 nan 0.000 0.428 146 I N 2.770 123.385 120.570 0.076 0.000 2.471 146 I HA 0.043 4.044 4.170 -0.281 0.000 0.286 146 I C 0.580 176.775 176.117 0.130 0.000 1.079 146 I CA 0.333 61.649 61.300 0.026 0.000 1.398 146 I CB 0.786 38.808 38.000 0.037 0.000 1.403 146 I HN 0.671 nan 8.210 nan 0.000 0.530 147 S N 3.892 119.604 115.700 0.021 0.000 2.709 147 S HA 0.532 4.833 4.470 -0.281 0.000 0.302 147 S C -0.623 173.970 174.600 -0.011 0.000 1.127 147 S CA -0.755 57.504 58.200 0.099 0.000 0.905 147 S CB 2.032 65.282 63.200 0.084 0.000 1.151 147 S HN 0.748 nan 8.310 nan 0.000 0.510 148 D N -0.355 120.068 120.400 0.039 0.000 4.161 148 D HA -0.156 4.315 4.640 -0.281 0.000 0.246 148 D C -1.051 175.053 176.300 -0.327 0.000 1.064 148 D CA 0.312 54.285 54.000 -0.046 0.000 1.187 148 D CB -1.421 39.353 40.800 -0.044 0.000 0.871 148 D HN 0.525 nan 8.370 nan 0.000 0.413 149 F N 0.821 120.700 119.950 -0.119 0.000 2.730 149 F HA 0.381 4.740 4.527 -0.280 0.000 0.295 149 F C 2.172 177.864 175.800 -0.180 0.000 1.143 149 F CA 0.161 58.033 58.000 -0.214 0.000 1.367 149 F CB 0.648 39.572 39.000 -0.128 0.000 0.970 149 F HN 0.366 nan 8.300 nan 0.000 0.514 150 G N -0.124 108.632 108.800 -0.073 0.000 2.471 150 G HA2 -0.108 3.684 3.960 -0.281 0.000 0.219 150 G HA3 -0.108 3.684 3.960 -0.281 0.000 0.219 150 G C 1.369 176.225 174.900 -0.074 0.000 1.125 150 G CA 0.505 45.570 45.100 -0.058 0.000 0.775 150 G HN 0.408 nan 8.290 nan 0.000 0.548 151 L N 0.247 121.390 121.223 -0.133 0.000 2.693 151 L HA 0.405 4.576 4.340 -0.281 0.000 0.235 151 L C 1.501 178.320 176.870 -0.086 0.000 1.127 151 L CA -0.454 54.327 54.840 -0.098 0.000 0.914 151 L CB 0.218 42.220 42.059 -0.094 0.000 1.193 151 L HN 0.181 nan 8.230 nan 0.000 0.502 152 A N 0.047 122.806 122.820 -0.101 0.000 2.346 152 A HA 0.524 4.675 4.320 -0.281 0.000 0.252 152 A C 0.171 177.792 177.584 0.061 0.000 1.089 152 A CA 0.366 52.407 52.037 0.007 0.000 0.797 152 A CB 0.816 19.915 19.000 0.164 0.000 1.047 152 A HN 0.109 nan 8.150 nan 0.000 0.494 153 T N -0.758 113.864 114.554 0.112 0.000 2.802 153 T HA 0.434 4.616 4.350 -0.281 0.000 0.311 153 T C -1.331 173.457 174.700 0.147 0.000 1.405 153 T CA -0.414 61.742 62.100 0.093 0.000 1.016 153 T CB 0.992 69.900 68.868 0.068 0.000 1.352 153 T HN 0.740 nan 8.240 nan 0.000 0.498 154 V N 4.886 124.851 119.914 0.084 0.000 2.432 154 V HA 0.337 4.288 4.120 -0.281 0.000 0.271 154 V C 0.760 176.911 176.094 0.095 0.000 1.046 154 V CA -0.027 62.308 62.300 0.059 0.000 0.945 154 V CB 0.308 32.126 31.823 -0.007 0.000 0.992 154 V HN 0.840 nan 8.190 nan 0.000 0.471 155 F N 2.836 122.804 119.950 0.030 0.000 2.704 155 F HA 0.525 4.882 4.527 -0.282 0.000 0.304 155 F C 0.657 176.476 175.800 0.031 0.000 1.094 155 F CA -0.483 57.527 58.000 0.016 0.000 1.275 155 F CB 0.242 39.246 39.000 0.006 0.000 1.073 155 F HN 0.333 nan 8.300 nan 0.000 0.586 156 R N 0.680 120.829 120.500 -0.584 0.000 2.533 156 R HA 0.396 4.567 4.340 -0.281 0.000 0.288 156 R C -2.483 173.735 176.300 -0.137 0.000 1.039 156 R CA -0.630 55.236 56.100 -0.391 0.000 0.909 156 R CB 1.686 31.605 30.300 -0.635 0.000 1.195 156 R HN 0.232 nan 8.270 nan 0.000 0.438 157 Y N 3.413 123.611 120.300 -0.170 0.000 2.470 157 Y HA 0.226 4.606 4.550 -0.283 0.000 0.341 157 Y C -0.308 175.542 175.900 -0.084 0.000 1.021 157 Y CA -0.616 57.412 58.100 -0.119 0.000 1.025 157 Y CB 1.752 40.159 38.460 -0.089 0.000 1.266 157 Y HN 0.935 nan 8.280 nan 0.000 0.448 158 N N 4.077 122.510 118.700 -0.446 0.000 2.721 158 N HA -0.338 4.233 4.740 -0.281 0.000 0.249 158 N C -0.191 175.243 175.510 -0.127 0.000 1.072 158 N CA 0.888 53.775 53.050 -0.271 0.000 0.710 158 N CB -0.786 37.609 38.487 -0.152 0.000 0.993 158 N HN 0.756 nan 8.380 nan 0.000 0.547 159 N N -0.740 117.883 118.700 -0.128 0.000 2.714 159 N HA -0.233 4.339 4.740 -0.281 0.000 0.250 159 N C -0.714 174.774 175.510 -0.037 0.000 1.117 159 N CA 1.298 54.301 53.050 -0.078 0.000 0.719 159 N CB -0.236 38.213 38.487 -0.063 0.000 1.081 159 N HN 0.477 nan 8.380 nan 0.000 0.557 160 R N 1.135 121.621 120.500 -0.022 0.000 2.393 160 R HA 0.383 4.555 4.340 -0.281 0.000 0.315 160 R C -0.844 175.469 176.300 0.023 0.000 0.952 160 R CA -0.633 55.474 56.100 0.012 0.000 0.842 160 R CB 0.888 31.204 30.300 0.026 0.000 1.163 160 R HN 0.313 nan 8.270 nan 0.000 0.450 161 E N 3.165 123.396 120.200 0.051 0.000 2.338 161 E HA 0.128 4.310 4.350 -0.281 0.000 0.272 161 E C -0.761 175.893 176.600 0.090 0.000 1.029 161 E CA -0.437 56.024 56.400 0.103 0.000 0.872 161 E CB 0.767 30.582 29.700 0.193 0.000 1.015 161 E HN 0.413 nan 8.360 nan 0.000 0.417 162 R N 5.448 126.011 120.500 0.103 0.000 2.295 162 R HA 0.292 4.463 4.340 -0.281 0.000 0.324 162 R C -0.617 175.700 176.300 0.029 0.000 0.968 162 R CA -0.598 55.529 56.100 0.046 0.000 0.837 162 R CB 0.603 30.921 30.300 0.031 0.000 1.133 162 R HN 0.535 nan 8.270 nan 0.000 0.450 163 L N 5.269 126.450 121.223 -0.070 0.000 2.439 163 L HA 0.231 4.403 4.340 -0.281 0.000 0.269 163 L C 0.146 176.872 176.870 -0.239 0.000 1.179 163 L CA -0.281 54.446 54.840 -0.188 0.000 0.828 163 L CB 0.567 42.464 42.059 -0.272 0.000 1.106 163 L HN 0.496 nan 8.230 nan 0.000 0.467 164 L N 2.146 123.136 121.223 -0.389 0.000 2.387 164 L HA 0.338 4.509 4.340 -0.281 0.000 0.266 164 L C 0.295 176.615 176.870 -0.917 0.000 1.059 164 L CA -0.294 54.256 54.840 -0.484 0.000 0.801 164 L CB 1.268 43.153 42.059 -0.289 0.000 1.223 164 L HN 0.774 nan 8.230 nan 0.000 0.456 165 N N -1.606 116.748 118.700 -0.577 0.000 1.952 165 N HA 0.038 4.610 4.740 -0.281 0.000 0.231 165 N C -0.519 174.928 175.510 -0.106 0.000 1.378 165 N CA -0.455 52.327 53.050 -0.448 0.000 0.828 165 N CB 0.270 38.603 38.487 -0.257 0.000 1.097 165 N HN 0.320 nan 8.380 nan 0.000 0.476 166 K N 0.857 121.234 120.400 -0.038 0.000 2.350 166 K HA 0.210 4.362 4.320 -0.281 0.000 0.279 166 K C -0.188 176.509 176.600 0.161 0.000 1.027 166 K CA -0.051 56.266 56.287 0.051 0.000 0.969 166 K CB 0.611 33.127 32.500 0.027 0.000 0.954 166 K HN 0.072 nan 8.250 nan 0.000 0.474 167 M N 3.632 123.299 119.600 0.111 0.000 2.193 167 M HA 0.120 4.432 4.480 -0.281 0.000 0.342 167 M C -0.689 175.648 176.300 0.062 0.000 1.413 167 M CA -0.102 55.254 55.300 0.093 0.000 1.191 167 M CB -0.443 32.186 32.600 0.048 0.000 1.633 167 M HN 0.635 nan 8.290 nan 0.000 0.458 168 C N 1.509 120.849 119.300 0.066 0.000 2.898 168 C HA 0.980 5.272 4.460 -0.281 0.000 0.304 168 C C 0.731 175.742 174.990 0.035 0.000 1.237 168 C CA -0.133 58.911 59.018 0.045 0.000 1.529 168 C CB 1.534 29.306 27.740 0.054 0.000 2.021 168 C HN 1.081 nan 8.230 nan 0.000 0.474 169 G N 1.503 110.323 108.800 0.034 0.000 2.306 169 G HA2 0.252 4.043 3.960 -0.281 0.000 0.262 169 G HA3 0.252 4.043 3.960 -0.281 0.000 0.262 169 G C -1.020 173.918 174.900 0.064 0.000 1.263 169 G CA -0.225 44.906 45.100 0.052 0.000 1.088 169 G HN 0.812 nan 8.290 nan 0.000 0.489 170 T N 1.521 116.146 114.554 0.118 0.000 2.890 170 T HA 0.515 4.696 4.350 -0.281 0.000 0.295 170 T C 1.776 176.594 174.700 0.197 0.000 0.993 170 T CA -0.210 61.988 62.100 0.163 0.000 0.979 170 T CB 1.498 70.501 68.868 0.226 0.000 0.967 170 T HN 0.658 nan 8.240 nan 0.000 0.441 171 L N 3.059 124.348 121.223 0.110 0.000 2.058 171 L HA -0.197 3.974 4.340 -0.281 0.000 0.226 171 L C -0.648 176.279 176.870 0.094 0.000 1.089 171 L CA 2.080 56.964 54.840 0.074 0.000 0.799 171 L CB -1.298 40.786 42.059 0.042 0.000 0.900 171 L HN 0.471 nan 8.230 nan 0.000 0.442 172 P HA -0.163 nan 4.420 nan 0.000 0.222 172 P C 0.760 177.957 177.300 -0.171 0.000 1.147 172 P CA 1.451 64.489 63.100 -0.102 0.000 0.790 172 P CB -0.009 31.486 31.700 -0.342 0.000 0.780 173 Y N -2.501 117.903 120.300 0.172 0.000 2.458 173 Y HA 0.168 4.550 4.550 -0.280 0.000 0.254 173 Y C 1.230 177.310 175.900 0.300 0.000 1.120 173 Y CA -0.311 57.924 58.100 0.226 0.000 1.282 173 Y CB -0.240 38.298 38.460 0.129 0.000 1.109 173 Y HN -0.270 nan 8.280 nan 0.000 0.526 174 V N 1.492 121.563 119.914 0.262 0.000 2.715 174 V HA 0.500 4.451 4.120 -0.281 0.000 0.299 174 V C 0.425 176.337 176.094 -0.304 0.000 1.054 174 V CA -0.845 61.471 62.300 0.027 0.000 1.077 174 V CB 0.567 32.356 31.823 -0.057 0.000 0.972 174 V HN 0.250 nan 8.190 nan 0.000 0.484 175 A N 8.589 131.046 122.820 -0.605 0.000 2.407 175 A HA 0.482 4.633 4.320 -0.281 0.000 0.248 175 A C -1.026 175.972 177.584 -0.978 0.000 1.082 175 A CA -0.812 50.433 52.037 -1.321 0.000 0.785 175 A CB 0.094 18.637 19.000 -0.761 0.000 1.020 175 A HN 0.781 nan 8.150 nan 0.000 0.489 176 P HA -0.231 nan 4.420 nan 0.000 0.218 176 P C 0.999 178.031 177.300 -0.447 0.000 1.148 176 P CA 1.635 64.326 63.100 -0.682 0.000 0.822 176 P CB 0.062 31.405 31.700 -0.594 0.000 0.784 177 E N 0.703 120.649 120.200 -0.424 0.000 2.204 177 E HA -0.164 4.018 4.350 -0.281 0.000 0.195 177 E C 2.212 178.591 176.600 -0.367 0.000 0.990 177 E CA 0.664 56.894 56.400 -0.284 0.000 0.821 177 E CB -1.400 28.191 29.700 -0.183 0.000 0.750 177 E HN 0.288 nan 8.360 nan 0.000 0.477 178 L N 0.413 121.257 121.223 -0.631 0.000 2.191 178 L HA -0.070 4.101 4.340 -0.281 0.000 0.212 178 L C 2.358 179.065 176.870 -0.272 0.000 1.103 178 L CA 0.878 55.282 54.840 -0.725 0.000 0.769 178 L CB -0.012 41.608 42.059 -0.731 0.000 0.908 178 L HN 0.087 nan 8.230 nan 0.000 0.438 179 L N -0.587 120.487 121.223 -0.250 0.000 2.477 179 L HA -0.025 4.146 4.340 -0.281 0.000 0.220 179 L C 2.005 178.815 176.870 -0.101 0.000 1.106 179 L CA 0.616 55.363 54.840 -0.155 0.000 0.851 179 L CB -0.172 41.774 42.059 -0.188 0.000 0.994 179 L HN 0.334 nan 8.230 nan 0.000 0.462 180 K N -1.072 119.269 120.400 -0.099 0.000 2.440 180 K HA 0.246 4.397 4.320 -0.281 0.000 0.207 180 K C 0.319 176.914 176.600 -0.008 0.000 1.112 180 K CA -0.375 55.882 56.287 -0.052 0.000 1.036 180 K CB 0.734 33.196 32.500 -0.063 0.000 0.935 180 K HN 0.012 nan 8.250 nan 0.000 0.564 181 R N 1.208 121.726 120.500 0.030 0.000 2.711 181 R HA 0.326 4.497 4.340 -0.281 0.000 0.284 181 R C 0.249 176.630 176.300 0.136 0.000 0.968 181 R CA -0.705 55.445 56.100 0.083 0.000 0.924 181 R CB 1.823 32.196 30.300 0.121 0.000 1.162 181 R HN 0.003 nan 8.270 nan 0.000 0.465 182 R N 0.917 121.455 120.500 0.064 0.000 2.073 182 R HA -0.028 4.143 4.340 -0.281 0.000 0.229 182 R C -0.134 176.134 176.300 -0.053 0.000 1.120 182 R CA 1.438 57.550 56.100 0.021 0.000 0.967 182 R CB 0.493 30.782 30.300 -0.019 0.000 0.862 182 R HN 0.586 nan 8.270 nan 0.000 0.436 183 E N -1.013 119.134 120.200 -0.089 0.000 2.336 183 E HA 0.361 4.542 4.350 -0.281 0.000 0.267 183 E C -1.407 175.073 176.600 -0.200 0.000 0.906 183 E CA -0.787 55.418 56.400 -0.324 0.000 0.781 183 E CB 1.968 31.517 29.700 -0.252 0.000 1.261 183 E HN 0.031 nan 8.360 nan 0.000 0.436 184 F N -2.192 117.685 119.950 -0.123 0.000 2.719 184 F HA 0.365 4.722 4.527 -0.282 0.000 0.309 184 F C -0.670 175.037 175.800 -0.154 0.000 1.138 184 F CA -1.216 56.708 58.000 -0.126 0.000 0.943 184 F CB 0.587 39.547 39.000 -0.067 0.000 1.304 184 F HN 0.299 nan 8.300 nan 0.000 0.445 185 H N 1.228 120.408 119.070 0.183 0.000 2.732 185 H HA 0.439 4.826 4.556 -0.282 0.000 0.351 185 H C 0.750 176.120 175.328 0.069 0.000 1.090 185 H CA 0.674 56.765 56.048 0.071 0.000 1.431 185 H CB 1.926 31.709 29.762 0.034 0.000 1.447 185 H HN 0.950 nan 8.280 nan 0.000 0.582 186 A N 3.781 126.602 122.820 0.001 0.000 1.873 186 A HA -0.146 4.005 4.320 -0.281 0.000 0.215 186 A C 2.138 179.526 177.584 -0.328 0.000 1.186 186 A CA 1.348 53.267 52.037 -0.197 0.000 0.616 186 A CB -0.277 18.400 19.000 -0.538 0.000 0.823 186 A HN 0.820 nan 8.150 nan 0.000 0.442 187 E N -0.321 119.551 120.200 -0.546 0.000 2.058 187 E HA -0.172 4.009 4.350 -0.281 0.000 0.194 187 E C -0.611 175.966 176.600 -0.039 0.000 0.997 187 E CA 1.632 57.754 56.400 -0.463 0.000 0.801 187 E CB -1.023 28.410 29.700 -0.446 0.000 0.746 187 E HN 0.469 nan 8.360 nan 0.000 0.450 188 P HA -0.121 nan 4.420 nan 0.000 0.220 188 P C 1.276 178.670 177.300 0.156 0.000 1.148 188 P CA 0.847 64.016 63.100 0.115 0.000 0.803 188 P CB 0.131 31.897 31.700 0.111 0.000 0.782 189 V N 0.237 120.204 119.914 0.089 0.000 2.307 189 V HA -0.221 3.730 4.120 -0.281 0.000 0.245 189 V C 1.991 178.191 176.094 0.177 0.000 1.045 189 V CA 2.065 64.409 62.300 0.073 0.000 1.024 189 V CB -1.099 30.713 31.823 -0.018 0.000 0.651 189 V HN 0.106 nan 8.190 nan 0.000 0.449 190 D N 0.028 120.534 120.400 0.176 0.000 2.144 190 D HA -0.122 4.349 4.640 -0.281 0.000 0.199 190 D C 2.195 178.628 176.300 0.222 0.000 0.984 190 D CA 1.153 55.281 54.000 0.214 0.000 0.834 190 D CB -0.227 40.757 40.800 0.305 0.000 0.955 190 D HN 0.294 nan 8.370 nan 0.000 0.465 191 V N 0.996 121.058 119.914 0.247 0.000 2.332 191 V HA -0.212 3.739 4.120 -0.281 0.000 0.248 191 V C 2.191 178.455 176.094 0.282 0.000 1.055 191 V CA 1.388 63.830 62.300 0.236 0.000 1.038 191 V CB -0.442 31.517 31.823 0.226 0.000 0.651 191 V HN 0.404 nan 8.190 nan 0.000 0.450 192 W N 1.624 123.004 121.300 0.133 0.000 2.355 192 W HA -0.245 4.246 4.660 -0.282 0.000 0.309 192 W C 2.799 179.413 176.519 0.157 0.000 1.206 192 W CA 2.610 60.042 57.345 0.145 0.000 1.284 192 W CB -0.668 28.863 29.460 0.118 0.000 1.145 192 W HN 0.512 nan 8.180 nan 0.000 0.502 193 S N 0.189 116.170 115.700 0.469 0.000 2.400 193 S HA -0.240 4.061 4.470 -0.281 0.000 0.232 193 S C 1.998 176.734 174.600 0.226 0.000 1.025 193 S CA 1.617 60.040 58.200 0.372 0.000 0.993 193 S CB -1.342 62.028 63.200 0.285 0.000 0.808 193 S HN 0.281 nan 8.310 nan 0.000 0.478 194 C N 1.863 121.277 119.300 0.189 0.000 2.440 194 C HA 0.149 4.440 4.460 -0.281 0.000 0.278 194 C C 3.056 178.198 174.990 0.254 0.000 1.295 194 C CA 0.358 59.501 59.018 0.208 0.000 1.738 194 C CB -1.886 25.968 27.740 0.190 0.000 1.987 194 C HN 0.784 nan 8.230 nan 0.000 0.492 195 G N 0.607 109.481 108.800 0.124 0.000 2.408 195 G HA2 -0.117 3.674 3.960 -0.281 0.000 0.217 195 G HA3 -0.117 3.674 3.960 -0.281 0.000 0.217 195 G C 1.391 176.197 174.900 -0.158 0.000 1.150 195 G CA 0.612 45.683 45.100 -0.048 0.000 0.776 195 G HN 0.387 nan 8.290 nan 0.000 0.542 196 I N 0.927 121.408 120.570 -0.147 0.000 2.315 196 I HA -0.075 3.926 4.170 -0.281 0.000 0.248 196 I C 2.914 179.010 176.117 -0.035 0.000 1.117 196 I CA 0.603 61.801 61.300 -0.170 0.000 1.404 196 I CB -1.002 36.955 38.000 -0.072 0.000 1.071 196 I HN 0.024 nan 8.210 nan 0.000 0.419 197 V N 0.896 120.883 119.914 0.121 0.000 2.343 197 V HA -0.256 3.695 4.120 -0.281 0.000 0.247 197 V C 2.583 178.706 176.094 0.048 0.000 1.051 197 V CA 1.366 63.742 62.300 0.128 0.000 1.036 197 V CB -0.454 31.447 31.823 0.129 0.000 0.654 197 V HN 0.367 nan 8.190 nan 0.000 0.451 198 L N -0.279 120.969 121.223 0.042 0.000 2.046 198 L HA -0.206 3.965 4.340 -0.281 0.000 0.208 198 L C 2.561 179.323 176.870 -0.181 0.000 1.077 198 L CA 2.267 57.063 54.840 -0.074 0.000 0.747 198 L CB -0.569 41.322 42.059 -0.280 0.000 0.896 198 L HN 0.416 nan 8.230 nan 0.000 0.432 199 T N -0.026 114.395 114.554 -0.222 0.000 2.708 199 T HA -0.178 4.003 4.350 -0.281 0.000 0.266 199 T C 1.884 176.405 174.700 -0.297 0.000 1.037 199 T CA 1.360 63.278 62.100 -0.304 0.000 1.146 199 T CB -0.295 68.326 68.868 -0.412 0.000 0.865 199 T HN 0.536 nan 8.240 nan 0.000 0.435 200 A N 1.450 124.129 122.820 -0.235 0.000 1.902 200 A HA -0.045 4.107 4.320 -0.281 0.000 0.217 200 A C 2.345 179.831 177.584 -0.162 0.000 1.181 200 A CA 1.476 53.390 52.037 -0.205 0.000 0.623 200 A CB -0.667 18.261 19.000 -0.120 0.000 0.818 200 A HN 0.462 nan 8.150 nan 0.000 0.443 201 M N -0.867 118.670 119.600 -0.105 0.000 2.229 201 M HA -0.034 4.278 4.480 -0.281 0.000 0.264 201 M C 1.687 177.939 176.300 -0.079 0.000 1.063 201 M CA 1.192 56.460 55.300 -0.054 0.000 1.114 201 M CB -0.345 32.279 32.600 0.041 0.000 1.387 201 M HN 0.350 nan 8.290 nan 0.000 0.420 202 L N -1.292 119.848 121.223 -0.139 0.000 2.477 202 L HA 0.133 4.304 4.340 -0.281 0.000 0.220 202 L C 2.018 178.783 176.870 -0.175 0.000 1.106 202 L CA 0.155 54.902 54.840 -0.155 0.000 0.851 202 L CB -0.191 41.737 42.059 -0.219 0.000 0.994 202 L HN 0.199 nan 8.230 nan 0.000 0.462 203 A N -1.137 121.552 122.820 -0.218 0.000 2.427 203 A HA 0.460 4.611 4.320 -0.281 0.000 0.225 203 A C 1.551 179.000 177.584 -0.225 0.000 1.257 203 A CA 0.547 52.439 52.037 -0.242 0.000 0.985 203 A CB 0.384 19.172 19.000 -0.353 0.000 1.136 203 A HN 0.317 nan 8.150 nan 0.000 0.538 204 G N 0.504 109.177 108.800 -0.212 0.000 2.179 204 G HA2 -0.238 3.553 3.960 -0.281 0.000 0.257 204 G HA3 -0.238 3.553 3.960 -0.281 0.000 0.257 204 G C -0.133 174.632 174.900 -0.225 0.000 1.010 204 G CA 0.996 45.975 45.100 -0.202 0.000 0.736 204 G HN 1.367 nan 8.290 nan 0.000 0.513 205 E N -1.211 118.826 120.200 -0.273 0.000 2.407 205 E HA 0.667 4.848 4.350 -0.281 0.000 0.279 205 E C -0.678 175.699 176.600 -0.372 0.000 1.012 205 E CA -1.396 54.833 56.400 -0.286 0.000 0.800 205 E CB 0.951 30.484 29.700 -0.278 0.000 1.276 205 E HN 0.188 nan 8.360 nan 0.000 0.452 206 L N 2.497 123.504 121.223 -0.360 0.000 2.312 206 L HA 0.334 4.505 4.340 -0.281 0.000 0.281 206 L C -1.275 175.255 176.870 -0.567 0.000 1.070 206 L CA -1.835 52.717 54.840 -0.479 0.000 0.805 206 L CB 1.088 42.898 42.059 -0.415 0.000 1.174 206 L HN 0.626 nan 8.230 nan 0.000 0.434 207 P HA -0.105 nan 4.420 nan 0.000 0.218 207 P C -0.736 176.317 177.300 -0.412 0.000 1.149 207 P CA 1.276 63.836 63.100 -0.900 0.000 0.817 207 P CB 0.134 30.938 31.700 -1.494 0.000 0.785 208 W N -2.533 118.722 121.300 -0.075 0.000 3.066 208 W HA 0.415 4.906 4.660 -0.282 0.000 0.330 208 W C 0.091 176.575 176.519 -0.059 0.000 1.253 208 W CA -0.869 56.466 57.345 -0.016 0.000 1.187 208 W CB -0.453 29.058 29.460 0.086 0.000 1.434 208 W HN -0.435 nan 8.180 nan 0.000 0.572 209 D N 0.543 121.089 120.400 0.243 0.000 2.178 209 D HA -0.090 4.382 4.640 -0.281 0.000 0.202 209 D C 0.348 176.740 176.300 0.153 0.000 0.974 209 D CA 1.607 55.682 54.000 0.126 0.000 0.841 209 D CB 0.352 41.200 40.800 0.081 0.000 0.953 209 D HN 0.545 nan 8.370 nan 0.000 0.478 210 Q N -1.375 118.547 119.800 0.204 0.000 2.594 210 Q HA 0.292 4.463 4.340 -0.281 0.000 0.278 210 Q C -3.084 172.753 176.000 -0.273 0.000 0.961 210 Q CA -1.527 54.309 55.803 0.055 0.000 0.844 210 Q CB 1.996 30.711 28.738 -0.039 0.000 1.475 210 Q HN -0.223 nan 8.270 nan 0.000 0.389 211 P HA 0.024 nan 4.420 nan 0.000 0.225 211 P C -0.806 175.787 177.300 -1.179 0.000 1.813 211 P CA 0.291 62.515 63.100 -1.459 0.000 1.013 211 P CB -0.092 30.950 31.700 -1.098 0.000 1.961 212 S N -0.138 115.146 115.700 -0.693 0.000 2.542 212 S HA 0.345 4.646 4.470 -0.281 0.000 0.293 212 S C 0.573 175.190 174.600 0.028 0.000 1.089 212 S CA -0.606 57.437 58.200 -0.262 0.000 0.961 212 S CB 1.581 64.685 63.200 -0.159 0.000 1.062 212 S HN -0.142 nan 8.310 nan 0.000 0.483 213 D N 1.931 122.389 120.400 0.095 0.000 2.158 213 D HA -0.131 4.340 4.640 -0.281 0.000 0.197 213 D C 2.048 178.392 176.300 0.074 0.000 0.995 213 D CA 2.037 56.107 54.000 0.116 0.000 0.846 213 D CB -0.214 40.622 40.800 0.059 0.000 0.941 213 D HN 0.702 nan 8.370 nan 0.000 0.456 214 S N -1.024 114.700 115.700 0.039 0.000 2.507 214 S HA -0.104 4.197 4.470 -0.281 0.000 0.235 214 S C 1.109 175.739 174.600 0.050 0.000 0.988 214 S CA -0.097 58.123 58.200 0.034 0.000 0.944 214 S CB -0.498 62.711 63.200 0.014 0.000 0.762 214 S HN 0.296 nan 8.310 nan 0.000 0.526 215 C N 2.823 122.164 119.300 0.068 0.000 2.256 215 C HA 0.435 4.726 4.460 -0.281 0.000 0.333 215 C C 1.838 176.916 174.990 0.148 0.000 1.183 215 C CA -0.643 58.436 59.018 0.101 0.000 1.692 215 C CB -0.138 27.655 27.740 0.090 0.000 2.274 215 C HN 0.666 nan 8.230 nan 0.000 0.509 216 Q N 3.008 122.885 119.800 0.127 0.000 2.096 216 Q HA -0.211 3.960 4.340 -0.281 0.000 0.208 216 Q C 1.706 177.817 176.000 0.185 0.000 0.993 216 Q CA 2.419 58.299 55.803 0.128 0.000 0.862 216 Q CB 0.015 28.814 28.738 0.102 0.000 0.915 216 Q HN 0.866 nan 8.270 nan 0.000 0.416 217 E N -1.184 119.165 120.200 0.248 0.000 2.118 217 E HA -0.185 3.996 4.350 -0.281 0.000 0.195 217 E C 1.624 178.541 176.600 0.529 0.000 0.992 217 E CA 1.333 57.955 56.400 0.370 0.000 0.804 217 E CB -0.501 29.440 29.700 0.400 0.000 0.741 217 E HN 0.496 nan 8.360 nan 0.000 0.458 218 Y N 0.970 121.421 120.300 0.252 0.000 2.200 218 Y HA -0.163 4.218 4.550 -0.281 0.000 0.290 218 Y C 2.248 178.185 175.900 0.063 0.000 1.137 218 Y CA 1.449 59.523 58.100 -0.043 0.000 1.163 218 Y CB -0.330 37.861 38.460 -0.448 0.000 0.988 218 Y HN -0.054 nan 8.280 nan 0.000 0.518 219 S N 0.244 115.950 115.700 0.011 0.000 2.368 219 S HA -0.194 4.108 4.470 -0.281 0.000 0.225 219 S C 1.549 176.124 174.600 -0.041 0.000 1.030 219 S CA 1.454 59.611 58.200 -0.071 0.000 0.999 219 S CB -0.412 62.794 63.200 0.011 0.000 0.844 219 S HN 0.513 nan 8.310 nan 0.000 0.459 220 D N 0.538 120.983 120.400 0.074 0.000 2.123 220 D HA -0.124 4.347 4.640 -0.281 0.000 0.196 220 D C 1.445 177.794 176.300 0.082 0.000 0.992 220 D CA 0.729 54.780 54.000 0.086 0.000 0.833 220 D CB -0.349 40.543 40.800 0.153 0.000 0.954 220 D HN 0.563 nan 8.370 nan 0.000 0.455 221 W N 1.959 123.246 121.300 -0.022 0.000 2.355 221 W HA -0.200 4.292 4.660 -0.281 0.000 0.309 221 W C 1.556 177.931 176.519 -0.240 0.000 1.206 221 W CA 1.084 58.347 57.345 -0.138 0.000 1.284 221 W CB -0.033 29.471 29.460 0.073 0.000 1.145 221 W HN -0.022 nan 8.180 nan 0.000 0.502 222 K N 0.344 120.530 120.400 -0.356 0.000 2.209 222 K HA -0.177 3.974 4.320 -0.281 0.000 0.204 222 K C 1.453 177.847 176.600 -0.342 0.000 1.048 222 K CA 1.572 57.591 56.287 -0.447 0.000 0.940 222 K CB -0.299 31.969 32.500 -0.386 0.000 0.729 222 K HN 0.276 nan 8.250 nan 0.000 0.451 223 E N 0.673 120.726 120.200 -0.244 0.000 2.465 223 E HA 0.017 4.199 4.350 -0.281 0.000 0.191 223 E C -0.403 176.083 176.600 -0.190 0.000 1.053 223 E CA -0.088 56.209 56.400 -0.172 0.000 0.869 223 E CB 0.375 30.022 29.700 -0.088 0.000 0.977 223 E HN 0.054 nan 8.360 nan 0.000 0.483 224 K N 0.396 120.609 120.400 -0.311 0.000 3.230 224 K HA -0.193 3.958 4.320 -0.281 0.000 0.285 224 K C -0.583 175.908 176.600 -0.183 0.000 1.196 224 K CA 0.727 56.837 56.287 -0.295 0.000 0.838 224 K CB -1.895 30.463 32.500 -0.236 0.000 1.262 224 K HN 0.242 nan 8.250 nan 0.000 0.492 225 K N 1.390 121.668 120.400 -0.203 0.000 2.737 225 K HA 0.059 4.210 4.320 -0.281 0.000 0.251 225 K C 1.221 177.594 176.600 -0.378 0.000 1.280 225 K CA 0.440 56.478 56.287 -0.415 0.000 1.219 225 K CB -0.154 32.089 32.500 -0.429 0.000 1.587 225 K HN 0.276 nan 8.250 nan 0.000 0.279 226 T N -2.390 112.080 114.554 -0.141 0.000 3.163 226 T HA -0.113 4.068 4.350 -0.281 0.000 0.260 226 T C 1.350 176.140 174.700 0.150 0.000 1.156 226 T CA 0.281 62.456 62.100 0.124 0.000 1.072 226 T CB -0.469 68.501 68.868 0.170 0.000 0.937 226 T HN 0.520 nan 8.240 nan 0.000 0.528 227 Y N 0.389 120.800 120.300 0.185 0.000 2.490 227 Y HA 0.561 4.942 4.550 -0.281 0.000 0.281 227 Y C 0.436 176.411 175.900 0.124 0.000 1.174 227 Y CA -1.614 56.562 58.100 0.127 0.000 1.295 227 Y CB -0.665 37.844 38.460 0.081 0.000 1.062 227 Y HN 0.140 nan 8.280 nan 0.000 0.522 228 L N 1.240 122.450 121.223 -0.022 0.000 2.350 228 L HA 0.186 4.357 4.340 -0.281 0.000 0.275 228 L C 1.340 178.216 176.870 0.011 0.000 1.099 228 L CA -0.412 54.455 54.840 0.045 0.000 0.808 228 L CB 0.778 42.841 42.059 0.007 0.000 1.149 228 L HN 0.127 nan 8.230 nan 0.000 0.442 229 N N 2.914 121.597 118.700 -0.028 0.000 2.144 229 N HA -0.248 4.323 4.740 -0.281 0.000 0.165 229 N C -1.192 174.164 175.510 -0.257 0.000 0.756 229 N CA 2.651 55.633 53.050 -0.113 0.000 0.879 229 N CB -0.872 37.548 38.487 -0.112 0.000 0.975 229 N HN 0.474 nan 8.380 nan 0.000 1.054 230 P HA -0.100 nan 4.420 nan 0.000 0.210 230 P C 1.065 177.925 177.300 -0.734 0.000 1.189 230 P CA 2.078 64.675 63.100 -0.838 0.000 0.920 230 P CB -0.392 30.416 31.700 -1.487 0.000 0.782 231 W N 1.375 122.601 121.300 -0.123 0.000 2.374 231 W HA -0.100 4.391 4.660 -0.282 0.000 0.288 231 W C 2.216 178.704 176.519 -0.052 0.000 1.218 231 W CA 0.794 58.086 57.345 -0.088 0.000 1.245 231 W CB -1.137 28.331 29.460 0.014 0.000 1.126 231 W HN 0.046 nan 8.180 nan 0.000 0.545 232 K N 1.317 121.773 120.400 0.093 0.000 2.209 232 K HA -0.096 4.056 4.320 -0.281 0.000 0.204 232 K C 1.397 178.007 176.600 0.017 0.000 1.048 232 K CA 1.439 57.773 56.287 0.078 0.000 0.940 232 K CB -0.494 32.050 32.500 0.074 0.000 0.729 232 K HN 0.132 nan 8.250 nan 0.000 0.451 233 K N 0.721 121.092 120.400 -0.048 0.000 2.487 233 K HA 0.175 4.326 4.320 -0.281 0.000 0.192 233 K C 0.141 176.697 176.600 -0.073 0.000 1.027 233 K CA 0.192 56.437 56.287 -0.070 0.000 1.054 233 K CB 0.109 32.538 32.500 -0.118 0.000 0.824 233 K HN 0.192 nan 8.250 nan 0.000 0.510 234 I N 1.458 121.995 120.570 -0.055 0.000 2.336 234 I HA 0.075 4.076 4.170 -0.281 0.000 0.292 234 I C -0.003 176.085 176.117 -0.049 0.000 0.991 234 I CA -0.997 60.256 61.300 -0.079 0.000 1.227 234 I CB 1.321 39.269 38.000 -0.085 0.000 1.366 234 I HN -0.002 nan 8.210 nan 0.000 0.466 235 D N 3.411 123.764 120.400 -0.078 0.000 2.419 235 D HA -0.048 4.423 4.640 -0.281 0.000 0.236 235 D C 1.425 177.698 176.300 -0.045 0.000 1.165 235 D CA 0.371 54.346 54.000 -0.043 0.000 0.882 235 D CB 1.088 41.870 40.800 -0.030 0.000 1.201 235 D HN 0.619 nan 8.370 nan 0.000 0.443 236 S N 2.285 117.989 115.700 0.005 0.000 2.374 236 S HA -0.288 4.013 4.470 -0.281 0.000 0.227 236 S C 2.046 176.656 174.600 0.016 0.000 1.037 236 S CA 1.129 59.346 58.200 0.028 0.000 1.024 236 S CB -0.812 62.415 63.200 0.044 0.000 0.861 236 S HN 0.577 nan 8.310 nan 0.000 0.456 237 A N 3.559 126.392 122.820 0.023 0.000 1.851 237 A HA 0.025 4.177 4.320 -0.281 0.000 0.216 237 A C 0.606 178.138 177.584 -0.086 0.000 1.195 237 A CA 1.621 53.703 52.037 0.073 0.000 0.622 237 A CB -1.766 17.378 19.000 0.240 0.000 0.831 237 A HN 0.635 nan 8.150 nan 0.000 0.444 238 P HA -0.097 nan 4.420 nan 0.000 0.221 238 P C 1.585 178.627 177.300 -0.431 0.000 1.150 238 P CA 0.883 63.419 63.100 -0.940 0.000 0.800 238 P CB -0.120 30.633 31.700 -1.578 0.000 0.787 239 L N 0.404 121.492 121.223 -0.224 0.000 2.141 239 L HA -0.013 4.158 4.340 -0.281 0.000 0.209 239 L C 2.467 179.362 176.870 0.040 0.000 1.094 239 L CA 1.769 56.564 54.840 -0.075 0.000 0.763 239 L CB -1.479 40.597 42.059 0.028 0.000 0.908 239 L HN -0.102 nan 8.230 nan 0.000 0.437 240 A N -0.893 121.979 122.820 0.087 0.000 1.969 240 A HA -0.155 3.997 4.320 -0.281 0.000 0.218 240 A C 2.172 179.832 177.584 0.127 0.000 1.169 240 A CA 1.675 53.809 52.037 0.162 0.000 0.635 240 A CB -0.808 18.256 19.000 0.107 0.000 0.810 240 A HN 0.468 nan 8.150 nan 0.000 0.445 241 L N -0.318 120.939 121.223 0.056 0.000 2.072 241 L HA -0.006 4.165 4.340 -0.281 0.000 0.205 241 L C 2.172 179.057 176.870 0.026 0.000 1.079 241 L CA 1.554 56.435 54.840 0.068 0.000 0.752 241 L CB -0.573 41.527 42.059 0.068 0.000 0.906 241 L HN 0.369 nan 8.230 nan 0.000 0.436 242 L N -1.045 120.138 121.223 -0.065 0.000 2.131 242 L HA -0.255 3.916 4.340 -0.281 0.000 0.210 242 L C 2.433 179.342 176.870 0.065 0.000 1.092 242 L CA 1.391 56.174 54.840 -0.095 0.000 0.759 242 L CB -0.700 41.240 42.059 -0.198 0.000 0.903 242 L HN 0.414 nan 8.230 nan 0.000 0.435 243 H N -0.340 118.818 119.070 0.147 0.000 2.456 243 H HA -0.119 4.268 4.556 -0.281 0.000 0.296 243 H C 2.083 177.456 175.328 0.075 0.000 1.079 243 H CA 1.159 57.270 56.048 0.104 0.000 1.322 243 H CB 0.248 29.967 29.762 -0.071 0.000 1.388 243 H HN 0.229 nan 8.280 nan 0.000 0.538 244 K N -0.288 120.222 120.400 0.184 0.000 2.262 244 K HA 0.052 4.203 4.320 -0.281 0.000 0.200 244 K C 1.658 178.344 176.600 0.144 0.000 1.049 244 K CA 0.602 56.974 56.287 0.141 0.000 0.979 244 K CB 0.499 33.071 32.500 0.120 0.000 0.773 244 K HN 0.273 nan 8.250 nan 0.000 0.474 245 I N 0.943 121.585 120.570 0.119 0.000 2.339 245 I HA -0.122 3.879 4.170 -0.281 0.000 0.245 245 I C 0.973 177.124 176.117 0.058 0.000 1.096 245 I CA 0.739 62.097 61.300 0.097 0.000 1.408 245 I CB 0.125 38.151 38.000 0.042 0.000 1.092 245 I HN 0.004 nan 8.210 nan 0.000 0.423 246 L N 2.542 123.744 121.223 -0.035 0.000 2.727 246 L HA 0.187 4.358 4.340 -0.281 0.000 0.237 246 L C -0.584 176.536 176.870 0.416 0.000 1.370 246 L CA -0.274 54.447 54.840 -0.199 0.000 1.248 246 L CB -0.350 41.477 42.059 -0.386 0.000 1.556 246 L HN -0.041 nan 8.230 nan 0.000 0.420 247 V N 0.501 120.698 119.914 0.472 0.000 2.394 247 V HA 0.065 4.016 4.120 -0.281 0.000 0.282 247 V C 1.290 177.701 176.094 0.528 0.000 1.031 247 V CA -0.349 62.198 62.300 0.412 0.000 0.881 247 V CB 1.920 33.891 31.823 0.248 0.000 0.982 247 V HN 0.531 nan 8.190 nan 0.000 0.451 248 E N 4.215 124.665 120.200 0.415 0.000 2.070 248 E HA -0.224 3.957 4.350 -0.281 0.000 0.197 248 E C 1.176 177.865 176.600 0.148 0.000 1.004 248 E CA 1.153 57.726 56.400 0.288 0.000 0.805 248 E CB 0.056 29.880 29.700 0.207 0.000 0.744 248 E HN 0.791 nan 8.360 nan 0.000 0.451 249 N N 0.953 119.732 118.700 0.131 0.000 2.406 249 N HA 0.003 4.574 4.740 -0.281 0.000 0.265 249 N C -1.764 173.815 175.510 0.116 0.000 1.203 249 N CA -1.131 51.974 53.050 0.093 0.000 0.945 249 N CB 0.988 39.519 38.487 0.073 0.000 1.165 249 N HN 0.052 nan 8.380 nan 0.000 0.485 250 P HA -0.103 nan 4.420 nan 0.000 0.222 250 P C 0.659 178.019 177.300 0.100 0.000 1.147 250 P CA 1.054 64.224 63.100 0.117 0.000 0.790 250 P CB 0.317 32.080 31.700 0.104 0.000 0.780 251 S N -0.166 115.585 115.700 0.085 0.000 2.461 251 S HA 0.099 4.400 4.470 -0.281 0.000 0.228 251 S C 2.046 176.677 174.600 0.051 0.000 1.005 251 S CA 0.949 59.181 58.200 0.054 0.000 0.942 251 S CB -0.403 62.831 63.200 0.057 0.000 0.776 251 S HN 0.228 nan 8.310 nan 0.000 0.514 252 A N 1.008 123.870 122.820 0.070 0.000 2.220 252 A HA 0.257 4.408 4.320 -0.281 0.000 0.211 252 A C 1.061 178.698 177.584 0.089 0.000 1.176 252 A CA -0.232 51.845 52.037 0.067 0.000 0.834 252 A CB -0.068 18.969 19.000 0.061 0.000 0.868 252 A HN 0.332 nan 8.150 nan 0.000 0.488 253 R N 0.486 121.058 120.500 0.120 0.000 2.623 253 R HA 0.243 4.414 4.340 -0.281 0.000 0.271 253 R C -0.036 176.337 176.300 0.121 0.000 1.043 253 R CA -0.200 55.993 56.100 0.155 0.000 1.083 253 R CB 0.177 30.605 30.300 0.213 0.000 0.974 253 R HN 0.441 nan 8.270 nan 0.000 0.436 254 I N 3.392 124.037 120.570 0.125 0.000 2.752 254 I HA -0.044 3.958 4.170 -0.281 0.000 0.287 254 I C 0.386 176.565 176.117 0.104 0.000 1.188 254 I CA 0.429 61.791 61.300 0.104 0.000 1.427 254 I CB 0.820 38.887 38.000 0.111 0.000 1.365 254 I HN 0.824 nan 8.210 nan 0.000 0.585 255 T N 4.249 118.850 114.554 0.078 0.000 2.912 255 T HA 0.375 4.557 4.350 -0.281 0.000 0.280 255 T C 1.350 176.090 174.700 0.066 0.000 0.989 255 T CA -0.704 61.441 62.100 0.075 0.000 0.995 255 T CB 1.409 70.308 68.868 0.052 0.000 1.077 255 T HN 0.541 nan 8.240 nan 0.000 0.531 256 I N 1.279 121.889 120.570 0.066 0.000 2.179 256 I HA -0.045 3.956 4.170 -0.281 0.000 0.242 256 I C -0.429 175.675 176.117 -0.022 0.000 1.088 256 I CA 0.788 62.103 61.300 0.024 0.000 1.357 256 I CB -1.299 36.718 38.000 0.029 0.000 1.051 256 I HN 0.551 nan 8.210 nan 0.000 0.409 257 P HA -0.172 nan 4.420 nan 0.000 0.218 257 P C 0.806 178.087 177.300 -0.031 0.000 1.148 257 P CA 1.629 64.719 63.100 -0.017 0.000 0.822 257 P CB -0.106 31.599 31.700 0.009 0.000 0.784 258 D N -0.697 119.699 120.400 -0.007 0.000 2.234 258 D HA 0.012 4.483 4.640 -0.281 0.000 0.205 258 D C 2.121 178.415 176.300 -0.012 0.000 0.962 258 D CA 0.473 54.475 54.000 0.003 0.000 0.855 258 D CB -0.470 40.348 40.800 0.030 0.000 0.951 258 D HN 0.201 nan 8.370 nan 0.000 0.500 259 I N 0.842 121.395 120.570 -0.029 0.000 2.286 259 I HA -0.231 3.770 4.170 -0.281 0.000 0.248 259 I C 1.996 177.919 176.117 -0.324 0.000 1.115 259 I CA 1.053 62.328 61.300 -0.042 0.000 1.392 259 I CB -0.063 37.955 38.000 0.029 0.000 1.065 259 I HN -0.098 nan 8.210 nan 0.000 0.418 260 K N 0.746 120.880 120.400 -0.444 0.000 2.442 260 K HA -0.117 4.035 4.320 -0.281 0.000 0.198 260 K C 1.476 177.962 176.600 -0.190 0.000 1.042 260 K CA 0.850 56.770 56.287 -0.611 0.000 0.958 260 K CB 0.040 32.354 32.500 -0.309 0.000 0.766 260 K HN 0.343 nan 8.250 nan 0.000 0.474 261 K N 0.652 121.007 120.400 -0.074 0.000 2.358 261 K HA 0.016 4.167 4.320 -0.281 0.000 0.197 261 K C -0.164 176.485 176.600 0.082 0.000 1.025 261 K CA -0.126 56.176 56.287 0.025 0.000 1.104 261 K CB 0.341 32.853 32.500 0.020 0.000 0.855 261 K HN 0.120 nan 8.250 nan 0.000 0.531 262 D N 1.263 121.730 120.400 0.112 0.000 2.443 262 D HA -0.049 4.422 4.640 -0.281 0.000 0.239 262 D C 1.245 177.686 176.300 0.236 0.000 1.136 262 D CA 0.034 54.148 54.000 0.190 0.000 0.879 262 D CB 0.989 41.943 40.800 0.257 0.000 1.195 262 D HN -0.041 nan 8.370 nan 0.000 0.443 263 R N 2.863 123.485 120.500 0.204 0.000 2.080 263 R HA -0.187 3.984 4.340 -0.281 0.000 0.236 263 R C 1.727 178.168 176.300 0.235 0.000 1.137 263 R CA 1.729 57.942 56.100 0.188 0.000 0.943 263 R CB -0.412 29.983 30.300 0.158 0.000 0.846 263 R HN 0.804 nan 8.270 nan 0.000 0.431 264 W N 0.262 121.634 121.300 0.119 0.000 2.358 264 W HA -0.235 4.256 4.660 -0.282 0.000 0.303 264 W C 1.853 178.464 176.519 0.153 0.000 1.208 264 W CA 1.561 58.965 57.345 0.098 0.000 1.274 264 W CB -0.663 28.830 29.460 0.054 0.000 1.138 264 W HN 0.195 nan 8.180 nan 0.000 0.515 265 Y N 1.545 121.913 120.300 0.114 0.000 2.193 265 Y HA -0.274 4.107 4.550 -0.282 0.000 0.285 265 Y C 1.850 177.753 175.900 0.005 0.000 1.166 265 Y CA 2.406 60.527 58.100 0.036 0.000 1.181 265 Y CB -0.559 38.055 38.460 0.257 0.000 0.976 265 Y HN -0.070 nan 8.280 nan 0.000 0.520 266 N N 0.486 119.277 118.700 0.153 0.000 2.270 266 N HA -0.001 4.571 4.740 -0.281 0.000 0.198 266 N C -0.249 175.242 175.510 -0.032 0.000 1.117 266 N CA 0.131 53.218 53.050 0.062 0.000 0.845 266 N CB 0.114 38.672 38.487 0.118 0.000 0.980 266 N HN 0.267 nan 8.380 nan 0.000 0.486 267 K N 2.423 122.755 120.400 -0.114 0.000 2.349 267 K HA 0.204 4.355 4.320 -0.281 0.000 0.288 267 K C -2.602 173.917 176.600 -0.135 0.000 1.058 267 K CA -1.471 54.754 56.287 -0.103 0.000 0.953 267 K CB 0.758 33.202 32.500 -0.094 0.000 0.997 267 K HN -0.182 nan 8.250 nan 0.000 0.477 268 P HA 0.022 nan 4.420 nan 0.000 0.271 268 P C -0.458 176.798 177.300 -0.073 0.000 1.226 268 P CA 0.149 63.207 63.100 -0.069 0.000 0.765 268 P CB 0.654 32.331 31.700 -0.038 0.000 0.835 269 L N 1.137 122.304 121.223 -0.094 0.000 2.567 269 L HA 0.277 4.448 4.340 -0.281 0.000 0.228 269 L C 0.623 177.449 176.870 -0.074 0.000 1.046 269 L CA -0.075 54.717 54.840 -0.079 0.000 1.013 269 L CB -0.199 41.796 42.059 -0.107 0.000 1.944 269 L HN 0.103 nan 8.230 nan 0.000 0.510 270 K N 1.995 122.336 120.400 -0.097 0.000 2.227 270 K HA 0.279 4.430 4.320 -0.281 0.000 0.280 270 K C -0.231 176.328 176.600 -0.069 0.000 1.041 270 K CA -0.210 56.021 56.287 -0.092 0.000 0.905 270 K CB 0.798 33.220 32.500 -0.130 0.000 1.068 270 K HN -0.210 nan 8.250 nan 0.000 0.470 271 K N 1.717 122.083 120.400 -0.057 0.000 2.140 271 K HA 0.296 4.447 4.320 -0.281 0.000 0.237 271 K C 0.747 177.320 176.600 -0.045 0.000 1.045 271 K CA -0.207 56.054 56.287 -0.043 0.000 0.896 271 K CB 0.502 32.982 32.500 -0.034 0.000 1.122 271 K HN 0.868 nan 8.250 nan 0.000 0.503 272 G N -0.328 108.451 108.800 -0.035 0.000 2.479 272 G HA2 0.264 4.055 3.960 -0.281 0.000 0.275 272 G HA3 0.264 4.055 3.960 -0.281 0.000 0.275 272 G C -0.216 174.665 174.900 -0.032 0.000 1.421 272 G CA 0.150 45.231 45.100 -0.032 0.000 1.059 272 G HN 0.495 nan 8.290 nan 0.000 0.535 273 A N -0.705 122.101 122.820 -0.025 0.000 2.988 273 A HA 0.437 4.588 4.320 -0.281 0.000 0.288 273 A C 0.706 178.282 177.584 -0.014 0.000 1.385 273 A CA -0.273 51.751 52.037 -0.021 0.000 1.001 273 A CB -0.828 18.163 19.000 -0.015 0.000 1.071 273 A HN 0.648 nan 8.150 nan 0.000 0.608 274 K N 0.130 120.521 120.400 -0.014 0.000 3.834 274 K HA -0.221 3.930 4.320 -0.281 0.000 0.276 274 K C 1.008 177.604 176.600 -0.006 0.000 0.850 274 K CA 0.122 56.403 56.287 -0.010 0.000 0.704 274 K CB -0.462 32.032 32.500 -0.009 0.000 1.644 274 K HN 0.505 nan 8.250 nan 0.000 0.440 275 R N 0.244 120.740 120.500 -0.006 0.000 2.052 275 R HA 0.038 4.209 4.340 -0.281 0.000 0.226 275 R C -0.822 175.477 176.300 -0.002 0.000 1.145 275 R CA 1.360 57.458 56.100 -0.003 0.000 0.952 275 R CB -0.878 29.420 30.300 -0.003 0.000 0.847 275 R HN 0.542 nan 8.270 nan 0.000 0.431 276 P HA 0.488 nan 4.420 nan 0.000 0.294 276 P C -1.450 175.849 177.300 -0.003 0.000 1.325 276 P CA -0.647 62.452 63.100 -0.002 0.000 0.978 276 P CB 2.545 34.244 31.700 -0.002 0.000 1.288 277 R N 0.686 121.185 120.500 -0.002 0.000 3.599 277 R HA 0.398 4.569 4.340 -0.281 0.000 0.310 277 R C -2.281 174.019 176.300 -0.001 0.000 1.004 277 R CA -0.251 55.848 56.100 -0.002 0.000 1.105 277 R CB 0.347 30.645 30.300 -0.002 0.000 1.350 277 R HN 0.226 nan 8.270 nan 0.000 0.412 278 V N 3.298 123.211 119.914 -0.001 0.000 2.722 278 V HA 0.149 4.101 4.120 -0.281 0.000 0.260 278 V C 0.283 176.376 176.094 -0.001 0.000 0.941 278 V CA -0.576 61.724 62.300 -0.001 0.000 0.888 278 V CB 1.515 33.338 31.823 -0.000 0.000 1.059 278 V HN 0.752 nan 8.190 nan 0.000 0.486 279 T N 2.393 116.947 114.554 -0.001 0.000 2.855 279 T HA 0.407 4.588 4.350 -0.281 0.000 0.314 279 T C 0.626 175.325 174.700 -0.001 0.000 1.077 279 T CA 1.860 63.960 62.100 -0.001 0.000 1.095 279 T CB 0.696 69.563 68.868 -0.001 0.000 0.987 279 T HN 1.561 nan 8.240 nan 0.000 0.546 280 S N 0.000 115.700 115.700 -0.001 0.000 2.498 280 S HA 0.000 4.301 4.470 -0.281 0.000 0.327 280 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 280 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 280 S HN 0.000 nan 8.310 nan 0.000 0.517