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 3cx8_1_A DATA FIRST_RESID 47 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGQDF DQRAREEFRP TIYSNVIKGM DATA SEQUENCE RVLVDAREKL HIPWGDNKNQ LHGDKLMAFD TRAPMAAQGM VETRVFLQYL DATA SEQUENCE PAIRALWEDS GIQNAYDRRR EFQLGESVKY FLDNLDKLGV PDYIPSQQDI DATA SEQUENCE LLARRPTKGI HEYDFEIKNV PFKMVDVGGQ RSERKRWFEC FDSVTSILFL DATA SEQUENCE VSSSEFDQVL MEDRQTNRLT ESLNIFETIV NNRVFSNVSI ILFLNKTDLL DATA SEQUENCE EEKVQVVSIK DYFLEFEGDP HCLRDVQKFL VECFRGKRRD XXXXPLYHHF DATA SEQUENCE TTAINTENIR LVFRDVKDTI LHD 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 47 R HA 0.000 nan 4.340 nan 0.000 0.208 47 R C 0.000 176.190 176.300 -0.183 0.000 0.893 47 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 47 R CB 0.000 30.238 30.300 -0.104 0.000 0.687 48 L N 3.087 124.202 121.223 -0.182 0.000 2.416 48 L HA 0.344 4.685 4.340 0.002 0.000 0.272 48 L C -0.533 176.157 176.870 -0.301 0.000 1.161 48 L CA 0.131 54.825 54.840 -0.242 0.000 0.845 48 L CB 1.489 43.438 42.059 -0.184 0.000 1.119 48 L HN -0.111 nan 8.230 nan 0.000 0.464 49 V N 6.000 125.621 119.914 -0.488 0.000 2.320 49 V HA 0.255 4.376 4.120 0.002 0.000 0.265 49 V C 0.255 176.154 176.094 -0.325 0.000 1.048 49 V CA -0.551 61.442 62.300 -0.511 0.000 0.865 49 V CB 0.427 31.654 31.823 -0.995 0.000 1.043 49 V HN 0.744 nan 8.190 nan 0.000 0.474 50 K N 6.016 126.309 120.400 -0.177 0.000 2.248 50 K HA 0.579 4.900 4.320 0.002 0.000 0.281 50 K C -0.910 175.665 176.600 -0.040 0.000 1.054 50 K CA -0.436 55.793 56.287 -0.097 0.000 0.903 50 K CB 0.729 33.171 32.500 -0.097 0.000 1.077 50 K HN 0.597 nan 8.250 nan 0.000 0.474 51 I N 5.780 126.368 120.570 0.029 0.000 2.406 51 I HA 0.270 4.442 4.170 0.002 0.000 0.290 51 I C -0.496 175.615 176.117 -0.011 0.000 0.999 51 I CA -0.917 60.419 61.300 0.059 0.000 1.124 51 I CB 1.625 39.763 38.000 0.229 0.000 1.289 51 I HN 0.491 nan 8.210 nan 0.000 0.441 52 L N 7.132 128.292 121.223 -0.106 0.000 2.282 52 L HA 0.530 4.871 4.340 0.002 0.000 0.288 52 L C -0.845 175.891 176.870 -0.222 0.000 1.033 52 L CA -0.773 53.937 54.840 -0.217 0.000 0.807 52 L CB 1.383 43.210 42.059 -0.387 0.000 1.209 52 L HN 0.525 nan 8.230 nan 0.000 0.423 53 L N 6.368 127.456 121.223 -0.224 0.000 2.257 53 L HA 0.465 4.806 4.340 0.002 0.000 0.290 53 L C -0.441 176.195 176.870 -0.390 0.000 1.044 53 L CA -0.223 54.468 54.840 -0.249 0.000 0.810 53 L CB 1.154 43.133 42.059 -0.134 0.000 1.193 53 L HN 0.524 nan 8.230 nan 0.000 0.425 54 L N 2.622 123.582 121.223 -0.439 0.000 2.309 54 L HA 0.987 5.328 4.340 0.002 0.000 0.261 54 L C 0.164 176.634 176.870 -0.667 0.000 1.021 54 L CA -0.753 53.708 54.840 -0.631 0.000 0.823 54 L CB 2.279 44.012 42.059 -0.544 0.000 1.366 54 L HN 0.719 nan 8.230 nan 0.000 0.423 55 G N 0.078 108.561 108.800 -0.528 0.000 2.350 55 G HA2 0.430 4.391 3.960 0.002 0.000 0.305 55 G HA3 0.430 4.391 3.960 0.002 0.000 0.305 55 G C -1.413 173.502 174.900 0.026 0.000 1.479 55 G CA -0.208 44.574 45.100 -0.530 0.000 0.949 55 G HN 0.810 nan 8.290 nan 0.000 0.651 56 A N -0.401 122.463 122.820 0.072 0.000 2.346 56 A HA 0.773 5.095 4.320 0.002 0.000 0.255 56 A C 1.399 179.054 177.584 0.118 0.000 1.113 56 A CA 0.744 52.880 52.037 0.165 0.000 0.798 56 A CB -0.157 18.942 19.000 0.165 0.000 1.073 56 A HN 2.372 nan 8.150 nan 0.000 0.502 57 G N -1.273 107.597 108.800 0.117 0.000 2.414 57 G HA2 0.395 4.357 3.960 0.002 0.000 0.236 57 G HA3 0.395 4.357 3.960 0.002 0.000 0.236 57 G C 0.133 175.071 174.900 0.063 0.000 1.293 57 G CA 0.577 45.732 45.100 0.091 0.000 0.869 57 G HN 0.971 nan 8.290 nan 0.000 0.556 58 E N -0.166 120.064 120.200 0.051 0.000 2.971 58 E HA -0.294 4.057 4.350 0.002 0.000 0.278 58 E C 1.673 178.288 176.600 0.024 0.000 1.009 58 E CA 0.733 57.153 56.400 0.034 0.000 0.862 58 E CB -1.559 28.159 29.700 0.031 0.000 1.436 58 E HN 0.674 nan 8.360 nan 0.000 0.434 59 S N -1.238 114.472 115.700 0.018 0.000 2.496 59 S HA 0.244 4.715 4.470 0.002 0.000 0.224 59 S C 1.597 176.200 174.600 0.005 0.000 0.996 59 S CA 0.578 58.779 58.200 0.002 0.000 0.927 59 S CB 0.938 64.113 63.200 -0.041 0.000 0.774 59 S HN 0.920 nan 8.310 nan 0.000 0.524 60 G N 1.237 110.044 108.800 0.012 0.000 2.159 60 G HA2 -0.200 3.762 3.960 0.002 0.000 0.170 60 G HA3 -0.200 3.762 3.960 0.002 0.000 0.170 60 G C 0.682 175.616 174.900 0.057 0.000 1.007 60 G CA 0.131 45.250 45.100 0.031 0.000 0.672 60 G HN 0.441 nan 8.290 nan 0.000 0.507 61 K N 0.651 121.066 120.400 0.025 0.000 2.020 61 K HA -0.063 4.259 4.320 0.002 0.000 0.212 61 K C 2.538 179.189 176.600 0.084 0.000 1.050 61 K CA 1.792 58.100 56.287 0.035 0.000 0.929 61 K CB -0.279 32.205 32.500 -0.027 0.000 0.714 61 K HN 0.281 nan 8.250 nan 0.000 0.443 62 S N 0.356 116.082 115.700 0.043 0.000 2.423 62 S HA -0.083 4.389 4.470 0.002 0.000 0.231 62 S C 1.917 176.525 174.600 0.012 0.000 1.014 62 S CA 1.371 59.584 58.200 0.022 0.000 0.965 62 S CB -0.187 63.012 63.200 -0.003 0.000 0.785 62 S HN 0.347 nan 8.310 nan 0.000 0.495 63 T N 1.416 115.982 114.554 0.020 0.000 2.812 63 T HA 0.006 4.357 4.350 0.002 0.000 0.264 63 T C 1.407 176.101 174.700 -0.010 0.000 1.042 63 T CA 0.833 62.919 62.100 -0.023 0.000 1.140 63 T CB -0.374 68.480 68.868 -0.024 0.000 0.870 63 T HN 0.419 nan 8.240 nan 0.000 0.445 64 F N 1.737 121.645 119.950 -0.071 0.000 2.134 64 F HA -0.031 4.501 4.527 0.008 0.000 0.299 64 F C 2.044 177.773 175.800 -0.118 0.000 1.097 64 F CA 0.765 58.720 58.000 -0.074 0.000 1.264 64 F CB -0.367 38.634 39.000 0.002 0.000 1.001 64 F HN 0.011 nan 8.300 nan 0.000 0.479 65 L N 0.741 121.970 121.223 0.009 0.000 2.046 65 L HA -0.228 4.113 4.340 0.002 0.000 0.208 65 L C 2.137 178.857 176.870 -0.249 0.000 1.077 65 L CA 1.956 56.739 54.840 -0.094 0.000 0.747 65 L CB -0.932 41.132 42.059 0.008 0.000 0.896 65 L HN 0.233 nan 8.230 nan 0.000 0.432 66 K N -0.895 119.406 120.400 -0.165 0.000 2.097 66 K HA -0.175 4.146 4.320 0.002 0.000 0.206 66 K C 2.001 178.496 176.600 -0.176 0.000 1.049 66 K CA 1.019 57.254 56.287 -0.087 0.000 0.933 66 K CB -0.003 32.436 32.500 -0.101 0.000 0.717 66 K HN 0.392 nan 8.250 nan 0.000 0.442 67 Q N 0.055 119.660 119.800 -0.325 0.000 2.124 67 Q HA -0.086 4.255 4.340 0.002 0.000 0.202 67 Q C 2.109 177.786 176.000 -0.540 0.000 0.977 67 Q CA 1.122 56.676 55.803 -0.414 0.000 0.850 67 Q CB -0.090 28.347 28.738 -0.502 0.000 0.901 67 Q HN 0.359 nan 8.270 nan 0.000 0.429 68 M N 0.003 119.191 119.600 -0.688 0.000 2.159 68 M HA -0.158 4.324 4.480 0.002 0.000 0.263 68 M C 2.149 178.122 176.300 -0.545 0.000 1.063 68 M CA 1.399 56.232 55.300 -0.779 0.000 1.110 68 M CB -0.931 31.156 32.600 -0.856 0.000 1.374 68 M HN 0.169 nan 8.290 nan 0.000 0.411 69 R N 0.517 120.713 120.500 -0.507 0.000 2.092 69 R HA -0.069 4.272 4.340 0.002 0.000 0.231 69 R C 2.069 178.178 176.300 -0.318 0.000 1.119 69 R CA 1.215 57.035 56.100 -0.466 0.000 0.970 69 R CB -0.169 29.623 30.300 -0.845 0.000 0.864 69 R HN 0.310 nan 8.270 nan 0.000 0.440 70 I N 0.237 120.654 120.570 -0.255 0.000 2.202 70 I HA -0.248 3.923 4.170 0.002 0.000 0.242 70 I C 2.079 178.051 176.117 -0.240 0.000 1.091 70 I CA 1.241 62.438 61.300 -0.171 0.000 1.368 70 I CB -0.077 37.857 38.000 -0.110 0.000 1.058 70 I HN 0.207 nan 8.210 nan 0.000 0.410 71 I N -0.481 119.864 120.570 -0.375 0.000 2.333 71 I HA -0.214 3.958 4.170 0.002 0.000 0.246 71 I C 1.959 177.737 176.117 -0.565 0.000 1.106 71 I CA 1.155 62.147 61.300 -0.514 0.000 1.411 71 I CB -0.237 37.321 38.000 -0.736 0.000 1.082 71 I HN 0.286 nan 8.210 nan 0.000 0.420 72 H N -0.520 118.395 119.070 -0.257 0.000 2.986 72 H HA 0.366 4.918 4.556 -0.008 0.000 0.267 72 H C 0.979 176.257 175.328 -0.083 0.000 1.072 72 H CA 0.409 56.354 56.048 -0.172 0.000 1.202 72 H CB 0.564 30.176 29.762 -0.250 0.000 1.535 72 H HN 0.248 nan 8.280 nan 0.000 0.522 73 G N 0.578 109.372 108.800 -0.009 0.000 2.890 73 G HA2 0.087 4.049 3.960 0.002 0.000 0.189 73 G HA3 0.087 4.049 3.960 0.002 0.000 0.189 73 G C 0.791 175.681 174.900 -0.017 0.000 1.342 73 G CA -0.289 44.852 45.100 0.067 0.000 1.026 73 G HN 0.124 nan 8.290 nan 0.000 0.579 74 Q N 0.142 119.920 119.800 -0.037 0.000 2.444 74 Q HA 0.090 4.431 4.340 0.002 0.000 0.206 74 Q C 0.254 176.162 176.000 -0.154 0.000 0.948 74 Q CA 0.792 56.546 55.803 -0.082 0.000 0.946 74 Q CB -0.312 28.384 28.738 -0.069 0.000 1.027 74 Q HN 0.530 nan 8.270 nan 0.000 0.513 75 D N 0.110 120.371 120.400 -0.231 0.000 4.136 75 D HA -0.242 4.399 4.640 0.002 0.000 0.291 75 D C -1.444 174.638 176.300 -0.363 0.000 2.238 75 D CA 0.798 54.667 54.000 -0.219 0.000 1.141 75 D CB -0.791 39.964 40.800 -0.077 0.000 1.027 75 D HN 0.207 nan 8.370 nan 0.000 1.223 76 F N 1.061 120.953 119.950 -0.096 0.000 2.403 76 F HA 0.283 4.841 4.527 0.052 0.000 0.355 76 F C 0.448 176.212 175.800 -0.061 0.000 1.119 76 F CA -0.771 57.185 58.000 -0.073 0.000 1.007 76 F CB 1.222 40.159 39.000 -0.105 0.000 1.194 76 F HN 0.117 nan 8.300 nan 0.000 0.443 77 D N 0.956 121.410 120.400 0.089 0.000 2.398 77 D HA 0.085 4.726 4.640 0.002 0.000 0.247 77 D C 0.978 177.309 176.300 0.051 0.000 1.227 77 D CA -0.375 53.652 54.000 0.046 0.000 0.980 77 D CB 0.627 41.436 40.800 0.015 0.000 1.106 77 D HN 0.574 nan 8.370 nan 0.000 0.493 78 Q N -0.756 119.053 119.800 0.014 0.000 2.133 78 Q HA -0.281 4.060 4.340 0.002 0.000 0.208 78 Q C 2.116 178.116 176.000 -0.000 0.000 0.991 78 Q CA 1.725 57.524 55.803 -0.007 0.000 0.867 78 Q CB -0.217 28.509 28.738 -0.020 0.000 0.911 78 Q HN 0.532 nan 8.270 nan 0.000 0.417 79 R N 0.307 120.814 120.500 0.012 0.000 2.081 79 R HA -0.135 4.206 4.340 0.002 0.000 0.235 79 R C 2.215 178.541 176.300 0.043 0.000 1.131 79 R CA 1.266 57.373 56.100 0.012 0.000 0.960 79 R CB -0.264 30.041 30.300 0.009 0.000 0.856 79 R HN 0.250 nan 8.270 nan 0.000 0.436 80 A N 1.058 123.933 122.820 0.092 0.000 1.933 80 A HA -0.139 4.182 4.320 0.002 0.000 0.218 80 A C 2.111 179.864 177.584 0.282 0.000 1.175 80 A CA 1.289 53.441 52.037 0.191 0.000 0.628 80 A CB -0.392 18.769 19.000 0.268 0.000 0.814 80 A HN 0.351 nan 8.150 nan 0.000 0.444 81 R N -0.366 120.241 120.500 0.178 0.000 2.115 81 R HA -0.067 4.274 4.340 0.002 0.000 0.226 81 R C 1.848 178.186 176.300 0.063 0.000 1.100 81 R CA 1.248 57.408 56.100 0.099 0.000 0.980 81 R CB -0.287 29.972 30.300 -0.068 0.000 0.875 81 R HN 0.660 nan 8.270 nan 0.000 0.445 82 E N 0.945 121.137 120.200 -0.013 0.000 2.204 82 E HA -0.179 4.173 4.350 0.002 0.000 0.195 82 E C 1.493 178.050 176.600 -0.073 0.000 0.990 82 E CA 0.833 57.181 56.400 -0.087 0.000 0.821 82 E CB 0.044 29.696 29.700 -0.080 0.000 0.750 82 E HN 0.438 nan 8.360 nan 0.000 0.477 83 E N -0.245 119.934 120.200 -0.036 0.000 2.333 83 E HA -0.138 4.213 4.350 0.002 0.000 0.198 83 E C 1.137 177.582 176.600 -0.259 0.000 1.007 83 E CA 0.608 56.922 56.400 -0.145 0.000 0.845 83 E CB -0.004 29.588 29.700 -0.181 0.000 0.766 83 E HN 0.252 nan 8.360 nan 0.000 0.507 84 F N 0.062 119.903 119.950 -0.181 0.000 2.743 84 F HA 0.125 4.647 4.527 -0.008 0.000 0.297 84 F C 2.228 177.852 175.800 -0.294 0.000 1.131 84 F CA 0.102 57.973 58.000 -0.214 0.000 1.426 84 F CB 0.071 38.935 39.000 -0.226 0.000 1.116 84 F HN -0.126 nan 8.300 nan 0.000 0.583 85 R N 1.075 121.459 120.500 -0.192 0.000 2.096 85 R HA -0.172 4.169 4.340 0.002 0.000 0.240 85 R C -0.782 175.184 176.300 -0.556 0.000 1.139 85 R CA 1.938 57.769 56.100 -0.448 0.000 0.952 85 R CB -1.401 28.633 30.300 -0.443 0.000 0.854 85 R HN 0.133 nan 8.270 nan 0.000 0.436 86 P HA -0.049 nan 4.420 nan 0.000 0.218 86 P C 0.850 178.063 177.300 -0.146 0.000 1.149 86 P CA 1.454 64.456 63.100 -0.164 0.000 0.817 86 P CB 0.024 31.673 31.700 -0.085 0.000 0.785 87 T N -0.725 113.727 114.554 -0.170 0.000 2.812 87 T HA -0.050 4.301 4.350 0.002 0.000 0.264 87 T C 1.731 176.316 174.700 -0.192 0.000 1.042 87 T CA 0.971 62.993 62.100 -0.130 0.000 1.140 87 T CB -0.800 68.012 68.868 -0.094 0.000 0.870 87 T HN 0.050 nan 8.240 nan 0.000 0.445 88 I N 0.083 120.457 120.570 -0.326 0.000 2.179 88 I HA -0.184 3.988 4.170 0.002 0.000 0.242 88 I C 2.157 178.003 176.117 -0.452 0.000 1.088 88 I CA 1.336 62.290 61.300 -0.577 0.000 1.357 88 I CB -0.360 37.203 38.000 -0.729 0.000 1.051 88 I HN 0.216 nan 8.210 nan 0.000 0.409 89 Y N 0.135 120.152 120.300 -0.471 0.000 2.224 89 Y HA -0.207 4.346 4.550 0.005 0.000 0.289 89 Y C 2.987 178.747 175.900 -0.234 0.000 1.146 89 Y CA 1.069 58.847 58.100 -0.537 0.000 1.182 89 Y CB -1.204 36.934 38.460 -0.538 0.000 0.983 89 Y HN 0.148 nan 8.280 nan 0.000 0.524 90 S N -0.028 115.660 115.700 -0.021 0.000 2.368 90 S HA -0.185 4.287 4.470 0.002 0.000 0.224 90 S C 1.845 176.415 174.600 -0.049 0.000 1.029 90 S CA 1.470 59.657 58.200 -0.023 0.000 0.988 90 S CB -0.486 62.717 63.200 0.005 0.000 0.838 90 S HN 0.613 nan 8.310 nan 0.000 0.462 91 N N 0.135 118.789 118.700 -0.076 0.000 2.061 91 N HA -0.123 4.618 4.740 0.002 0.000 0.193 91 N C 1.710 177.206 175.510 -0.024 0.000 1.030 91 N CA 1.614 54.639 53.050 -0.042 0.000 0.856 91 N CB -0.231 38.215 38.487 -0.068 0.000 1.023 91 N HN 0.229 nan 8.380 nan 0.000 0.424 92 V N 1.652 121.538 119.914 -0.048 0.000 2.307 92 V HA -0.195 3.926 4.120 0.002 0.000 0.245 92 V C 2.150 178.221 176.094 -0.037 0.000 1.045 92 V CA 1.420 63.719 62.300 -0.002 0.000 1.024 92 V CB -0.414 31.466 31.823 0.095 0.000 0.651 92 V HN 0.290 nan 8.190 nan 0.000 0.449 93 I N -0.398 120.115 120.570 -0.095 0.000 2.142 93 I HA -0.250 3.922 4.170 0.002 0.000 0.240 93 I C 2.578 178.553 176.117 -0.235 0.000 1.078 93 I CA 1.689 62.812 61.300 -0.295 0.000 1.343 93 I CB -0.454 37.133 38.000 -0.688 0.000 1.046 93 I HN 0.262 nan 8.210 nan 0.000 0.405 94 K N 0.732 121.042 120.400 -0.150 0.000 2.097 94 K HA -0.113 4.209 4.320 0.002 0.000 0.206 94 K C 2.151 178.755 176.600 0.008 0.000 1.049 94 K CA 1.428 57.694 56.287 -0.035 0.000 0.933 94 K CB -0.444 32.070 32.500 0.023 0.000 0.717 94 K HN 0.448 nan 8.250 nan 0.000 0.442 95 G N 1.348 110.156 108.800 0.012 0.000 2.402 95 G HA2 -0.266 3.695 3.960 0.002 0.000 0.216 95 G HA3 -0.266 3.695 3.960 0.002 0.000 0.216 95 G C 1.464 176.398 174.900 0.057 0.000 1.162 95 G CA 0.730 45.864 45.100 0.056 0.000 0.777 95 G HN 0.161 nan 8.290 nan 0.000 0.539 96 M N 0.632 120.240 119.600 0.012 0.000 2.175 96 M HA 0.147 4.629 4.480 0.002 0.000 0.264 96 M C 2.446 178.780 176.300 0.056 0.000 1.063 96 M CA 1.065 56.389 55.300 0.039 0.000 1.119 96 M CB -0.373 32.234 32.600 0.011 0.000 1.377 96 M HN 0.129 nan 8.290 nan 0.000 0.415 97 R N -1.043 119.473 120.500 0.027 0.000 2.096 97 R HA -0.103 4.238 4.340 0.002 0.000 0.235 97 R C 2.064 178.379 176.300 0.025 0.000 1.127 97 R CA 1.618 57.744 56.100 0.043 0.000 0.968 97 R CB -0.804 29.526 30.300 0.050 0.000 0.861 97 R HN 0.303 nan 8.270 nan 0.000 0.440 98 V N 1.137 121.067 119.914 0.026 0.000 2.343 98 V HA -0.232 3.889 4.120 0.002 0.000 0.247 98 V C 2.164 178.192 176.094 -0.109 0.000 1.051 98 V CA 1.401 63.691 62.300 -0.017 0.000 1.036 98 V CB -0.381 31.488 31.823 0.077 0.000 0.654 98 V HN 0.198 nan 8.190 nan 0.000 0.451 99 L N 0.406 121.635 121.223 0.010 0.000 2.017 99 L HA -0.119 4.223 4.340 0.002 0.000 0.208 99 L C 2.668 179.502 176.870 -0.060 0.000 1.073 99 L CA 2.368 57.222 54.840 0.023 0.000 0.745 99 L CB -1.076 41.100 42.059 0.195 0.000 0.894 99 L HN 0.409 nan 8.230 nan 0.000 0.432 100 V N -2.465 117.447 119.914 -0.004 0.000 2.427 100 V HA -0.207 3.915 4.120 0.002 0.000 0.248 100 V C 2.189 178.216 176.094 -0.111 0.000 1.051 100 V CA 2.044 64.329 62.300 -0.025 0.000 1.048 100 V CB -0.679 31.222 31.823 0.131 0.000 0.666 100 V HN 0.377 nan 8.190 nan 0.000 0.456 101 D N 0.946 121.281 120.400 -0.109 0.000 2.117 101 D HA -0.077 4.564 4.640 0.002 0.000 0.197 101 D C 2.141 178.289 176.300 -0.254 0.000 0.987 101 D CA 1.855 55.770 54.000 -0.142 0.000 0.829 101 D CB -0.269 40.461 40.800 -0.116 0.000 0.961 101 D HN 0.590 nan 8.370 nan 0.000 0.460 102 A N 0.387 122.969 122.820 -0.397 0.000 1.902 102 A HA -0.165 4.156 4.320 0.002 0.000 0.217 102 A C 2.250 179.623 177.584 -0.353 0.000 1.181 102 A CA 1.408 53.106 52.037 -0.564 0.000 0.623 102 A CB -0.580 17.708 19.000 -1.187 0.000 0.818 102 A HN 0.180 nan 8.150 nan 0.000 0.443 103 R N -0.156 120.162 120.500 -0.304 0.000 2.091 103 R HA -0.198 4.144 4.340 0.002 0.000 0.238 103 R C 2.222 178.324 176.300 -0.331 0.000 1.136 103 R CA 1.960 57.871 56.100 -0.315 0.000 0.959 103 R CB -0.305 29.721 30.300 -0.457 0.000 0.856 103 R HN 0.765 nan 8.270 nan 0.000 0.437 104 E N 0.518 120.535 120.200 -0.305 0.000 2.028 104 E HA -0.182 4.169 4.350 0.002 0.000 0.191 104 E C 1.702 178.138 176.600 -0.273 0.000 0.988 104 E CA 1.204 57.465 56.400 -0.231 0.000 0.799 104 E CB 0.107 29.724 29.700 -0.139 0.000 0.755 104 E HN 0.268 nan 8.360 nan 0.000 0.447 105 K N 0.053 120.279 120.400 -0.291 0.000 2.283 105 K HA -0.022 4.299 4.320 0.002 0.000 0.202 105 K C 1.883 178.172 176.600 -0.519 0.000 1.048 105 K CA 0.602 56.670 56.287 -0.365 0.000 0.948 105 K CB 0.098 32.461 32.500 -0.229 0.000 0.742 105 K HN 0.243 nan 8.250 nan 0.000 0.458 106 L N 0.265 121.263 121.223 -0.375 0.000 2.592 106 L HA 0.078 4.419 4.340 0.002 0.000 0.227 106 L C -0.359 176.398 176.870 -0.189 0.000 1.127 106 L CA -0.123 54.569 54.840 -0.247 0.000 0.884 106 L CB -0.346 41.657 42.059 -0.094 0.000 1.065 106 L HN 0.329 nan 8.230 nan 0.000 0.457 107 H N -0.558 118.470 119.070 -0.070 0.000 2.770 107 H HA -0.117 4.440 4.556 0.003 0.000 0.309 107 H C 0.161 175.444 175.328 -0.075 0.000 1.206 107 H CA 0.526 56.534 56.048 -0.067 0.000 1.147 107 H CB -2.028 27.714 29.762 -0.034 0.000 1.422 107 H HN 0.307 nan 8.280 nan 0.000 0.420 108 I N 1.953 122.490 120.570 -0.055 0.000 2.371 108 I HA 0.152 4.324 4.170 0.002 0.000 0.290 108 I C -1.564 174.482 176.117 -0.118 0.000 1.028 108 I CA -1.601 59.659 61.300 -0.067 0.000 1.345 108 I CB 1.059 39.004 38.000 -0.092 0.000 1.407 108 I HN -0.141 nan 8.210 nan 0.000 0.501 109 P HA -0.042 nan 4.420 nan 0.000 0.269 109 P C -0.961 176.345 177.300 0.009 0.000 1.209 109 P CA -0.124 62.974 63.100 -0.004 0.000 0.776 109 P CB 0.373 32.102 31.700 0.048 0.000 0.876 110 W N 0.985 122.306 121.300 0.035 0.000 2.150 110 W HA 0.245 4.906 4.660 0.002 0.000 0.341 110 W C 1.819 178.353 176.519 0.024 0.000 1.276 110 W CA 0.114 57.478 57.345 0.033 0.000 1.238 110 W CB 0.405 29.884 29.460 0.031 0.000 1.128 110 W HN 0.498 nan 8.180 nan 0.000 0.581 111 G N 0.591 109.611 108.800 0.367 0.000 2.403 111 G HA2 -0.143 3.818 3.960 0.002 0.000 0.216 111 G HA3 -0.143 3.818 3.960 0.002 0.000 0.216 111 G C -0.289 174.703 174.900 0.154 0.000 1.154 111 G CA 0.778 45.993 45.100 0.191 0.000 0.784 111 G HN 0.420 nan 8.290 nan 0.000 0.538 112 D N -0.737 119.760 120.400 0.163 0.000 2.616 112 D HA 0.060 4.702 4.640 0.002 0.000 0.238 112 D C 0.499 176.737 176.300 -0.104 0.000 1.354 112 D CA -0.648 53.373 54.000 0.034 0.000 0.970 112 D CB 0.655 41.450 40.800 -0.009 0.000 1.369 112 D HN 0.067 nan 8.370 nan 0.000 0.585 113 N N 2.835 121.471 118.700 -0.107 0.000 2.609 113 N HA -0.200 4.542 4.740 0.002 0.000 0.190 113 N C 1.161 176.396 175.510 -0.458 0.000 1.157 113 N CA 0.734 53.566 53.050 -0.362 0.000 0.918 113 N CB -0.163 38.275 38.487 -0.080 0.000 0.978 113 N HN 0.327 nan 8.380 nan 0.000 0.448 114 K N -0.352 119.858 120.400 -0.318 0.000 2.365 114 K HA 0.042 4.363 4.320 0.002 0.000 0.199 114 K C 0.900 177.252 176.600 -0.414 0.000 1.045 114 K CA 0.887 57.001 56.287 -0.289 0.000 0.962 114 K CB -0.198 32.197 32.500 -0.175 0.000 0.759 114 K HN 0.013 nan 8.250 nan 0.000 0.469 115 N N 0.971 119.340 118.700 -0.551 0.000 2.571 115 N HA -0.106 4.636 4.740 0.002 0.000 0.189 115 N C 1.353 176.343 175.510 -0.868 0.000 1.154 115 N CA 0.711 53.415 53.050 -0.577 0.000 0.907 115 N CB 0.091 38.257 38.487 -0.536 0.000 0.977 115 N HN 0.431 nan 8.380 nan 0.000 0.449 116 Q N 0.740 119.971 119.800 -0.948 0.000 2.124 116 Q HA -0.031 4.310 4.340 0.002 0.000 0.202 116 Q C 1.528 177.387 176.000 -0.235 0.000 0.977 116 Q CA 1.194 56.681 55.803 -0.526 0.000 0.850 116 Q CB -0.156 28.396 28.738 -0.309 0.000 0.901 116 Q HN 0.186 nan 8.270 nan 0.000 0.429 117 L N -0.115 120.912 121.223 -0.326 0.000 2.083 117 L HA -0.175 4.166 4.340 0.002 0.000 0.209 117 L C 2.331 179.068 176.870 -0.222 0.000 1.083 117 L CA 1.681 56.353 54.840 -0.279 0.000 0.752 117 L CB -0.951 40.874 42.059 -0.389 0.000 0.899 117 L HN 0.359 nan 8.230 nan 0.000 0.433 118 H N -0.740 118.266 119.070 -0.106 0.000 2.395 118 H HA 0.044 4.601 4.556 0.002 0.000 0.299 118 H C 2.234 177.588 175.328 0.043 0.000 1.070 118 H CA 1.220 57.241 56.048 -0.045 0.000 1.356 118 H CB -0.598 29.130 29.762 -0.056 0.000 1.401 118 H HN 0.361 nan 8.280 nan 0.000 0.524 119 G N 1.171 110.082 108.800 0.186 0.000 2.440 119 G HA2 -0.239 3.722 3.960 0.002 0.000 0.218 119 G HA3 -0.239 3.722 3.960 0.002 0.000 0.218 119 G C 1.347 176.373 174.900 0.209 0.000 1.154 119 G CA 0.916 46.194 45.100 0.297 0.000 0.767 119 G HN 0.330 nan 8.290 nan 0.000 0.552 120 D N 0.288 120.771 120.400 0.137 0.000 2.117 120 D HA -0.082 4.559 4.640 0.002 0.000 0.197 120 D C 2.238 178.611 176.300 0.121 0.000 0.987 120 D CA 1.010 55.075 54.000 0.108 0.000 0.829 120 D CB -0.201 40.630 40.800 0.052 0.000 0.961 120 D HN 0.381 nan 8.370 nan 0.000 0.460 121 K N 0.357 120.823 120.400 0.110 0.000 2.063 121 K HA -0.151 4.170 4.320 0.002 0.000 0.208 121 K C 2.213 178.985 176.600 0.286 0.000 1.048 121 K CA 0.811 57.173 56.287 0.126 0.000 0.928 121 K CB -0.142 32.382 32.500 0.041 0.000 0.713 121 K HN -0.005 nan 8.250 nan 0.000 0.442 122 L N 0.581 121.974 121.223 0.284 0.000 2.056 122 L HA -0.131 4.210 4.340 0.002 0.000 0.207 122 L C 2.385 179.410 176.870 0.259 0.000 1.078 122 L CA 1.094 56.120 54.840 0.309 0.000 0.749 122 L CB -0.246 41.937 42.059 0.206 0.000 0.901 122 L HN 0.255 nan 8.230 nan 0.000 0.433 123 M N -1.168 118.553 119.600 0.202 0.000 2.374 123 M HA -0.052 4.429 4.480 0.002 0.000 0.264 123 M C 2.291 178.693 176.300 0.171 0.000 1.067 123 M CA 1.335 56.733 55.300 0.163 0.000 1.103 123 M CB -1.462 31.212 32.600 0.123 0.000 1.402 123 M HN 0.284 nan 8.290 nan 0.000 0.444 124 A N -0.543 122.396 122.820 0.198 0.000 2.119 124 A HA -0.035 4.287 4.320 0.002 0.000 0.216 124 A C 0.888 178.596 177.584 0.207 0.000 1.152 124 A CA -0.211 51.928 52.037 0.170 0.000 0.708 124 A CB -0.693 18.396 19.000 0.149 0.000 0.805 124 A HN 0.363 nan 8.150 nan 0.000 0.460 125 F N 1.552 121.586 119.950 0.140 0.000 2.578 125 F HA 0.252 4.780 4.527 0.001 0.000 0.381 125 F C 0.073 175.885 175.800 0.020 0.000 1.069 125 F CA -0.943 57.097 58.000 0.067 0.000 1.231 125 F CB 0.367 39.287 39.000 -0.134 0.000 1.086 125 F HN 0.088 nan 8.300 nan 0.000 0.564 126 D N 4.875 124.924 120.400 -0.586 0.000 2.393 126 D HA 0.025 4.666 4.640 0.002 0.000 0.232 126 D C 0.964 176.960 176.300 -0.507 0.000 1.192 126 D CA 0.165 53.927 54.000 -0.398 0.000 0.882 126 D CB 1.165 41.797 40.800 -0.280 0.000 1.038 126 D HN 0.706 nan 8.370 nan 0.000 0.499 127 T N 2.995 117.458 114.554 -0.152 0.000 3.118 127 T HA 0.019 4.371 4.350 0.002 0.000 0.260 127 T C 1.478 176.167 174.700 -0.018 0.000 1.139 127 T CA 0.781 62.889 62.100 0.015 0.000 1.085 127 T CB 0.051 69.010 68.868 0.151 0.000 0.934 127 T HN 0.323 nan 8.240 nan 0.000 0.518 128 R N 0.459 120.924 120.500 -0.060 0.000 2.312 128 R HA 0.450 4.791 4.340 0.002 0.000 0.205 128 R C 1.054 177.322 176.300 -0.053 0.000 0.904 128 R CA -0.063 56.016 56.100 -0.036 0.000 1.052 128 R CB 0.247 30.532 30.300 -0.025 0.000 1.014 128 R HN 0.278 nan 8.270 nan 0.000 0.503 129 A N 1.927 124.687 122.820 -0.100 0.000 2.448 129 A HA 0.167 4.488 4.320 0.002 0.000 0.239 129 A C -1.563 175.991 177.584 -0.050 0.000 1.080 129 A CA -1.100 50.883 52.037 -0.089 0.000 0.779 129 A CB 0.037 18.950 19.000 -0.145 0.000 1.026 129 A HN -0.067 nan 8.150 nan 0.000 0.499 130 P HA -0.252 nan 4.420 nan 0.000 0.216 130 P C 1.687 178.986 177.300 -0.002 0.000 1.167 130 P CA 2.036 65.128 63.100 -0.013 0.000 0.933 130 P CB -0.094 31.600 31.700 -0.010 0.000 0.793 131 M N -1.763 117.838 119.600 0.002 0.000 2.099 131 M HA -0.139 4.342 4.480 0.002 0.000 0.262 131 M C 2.202 178.526 176.300 0.040 0.000 1.067 131 M CA 2.090 57.403 55.300 0.023 0.000 1.124 131 M CB -0.899 31.724 32.600 0.038 0.000 1.353 131 M HN -0.094 nan 8.290 nan 0.000 0.410 132 A N 0.336 123.182 122.820 0.043 0.000 1.940 132 A HA -0.094 4.228 4.320 0.002 0.000 0.219 132 A C 2.306 179.928 177.584 0.063 0.000 1.176 132 A CA 1.940 54.033 52.037 0.094 0.000 0.631 132 A CB -0.887 18.145 19.000 0.054 0.000 0.814 132 A HN 0.534 nan 8.150 nan 0.000 0.446 133 A N -0.754 122.081 122.820 0.026 0.000 1.972 133 A HA -0.186 4.135 4.320 0.002 0.000 0.219 133 A C 1.950 179.549 177.584 0.026 0.000 1.169 133 A CA 1.507 53.558 52.037 0.024 0.000 0.635 133 A CB -0.456 18.549 19.000 0.009 0.000 0.810 133 A HN 0.660 nan 8.150 nan 0.000 0.446 134 Q N -1.175 118.638 119.800 0.022 0.000 2.415 134 Q HA 0.260 4.601 4.340 0.002 0.000 0.206 134 Q C 0.842 176.850 176.000 0.013 0.000 0.946 134 Q CA 0.237 56.049 55.803 0.014 0.000 0.951 134 Q CB -0.064 28.678 28.738 0.006 0.000 1.026 134 Q HN 0.837 nan 8.270 nan 0.000 0.510 135 G N 1.511 110.329 108.800 0.030 0.000 2.246 135 G HA2 -0.282 3.679 3.960 0.002 0.000 0.273 135 G HA3 -0.282 3.679 3.960 0.002 0.000 0.273 135 G C -0.141 174.768 174.900 0.015 0.000 1.055 135 G CA 0.259 45.375 45.100 0.028 0.000 0.851 135 G HN 0.237 nan 8.290 nan 0.000 0.500 136 M N -0.769 118.853 119.600 0.036 0.000 2.457 136 M HA 0.619 5.100 4.480 0.002 0.000 0.300 136 M C -0.612 175.742 176.300 0.090 0.000 1.141 136 M CA -0.914 54.405 55.300 0.031 0.000 0.901 136 M CB 2.989 35.594 32.600 0.008 0.000 1.687 136 M HN -0.056 nan 8.290 nan 0.000 0.449 137 V N 1.951 121.929 119.914 0.106 0.000 2.623 137 V HA 0.290 4.411 4.120 0.002 0.000 0.304 137 V C -0.404 175.816 176.094 0.210 0.000 1.054 137 V CA -0.869 61.539 62.300 0.179 0.000 0.882 137 V CB 2.145 34.079 31.823 0.185 0.000 1.002 137 V HN 0.821 nan 8.190 nan 0.000 0.424 138 E N 2.005 122.320 120.200 0.191 0.000 2.404 138 E HA 0.118 4.469 4.350 0.002 0.000 0.261 138 E C 0.732 177.485 176.600 0.255 0.000 1.074 138 E CA 0.008 56.520 56.400 0.188 0.000 0.917 138 E CB 0.932 30.715 29.700 0.139 0.000 0.965 138 E HN 0.705 nan 8.360 nan 0.000 0.433 139 T N 2.236 116.954 114.554 0.272 0.000 2.720 139 T HA -0.218 4.133 4.350 0.002 0.000 0.268 139 T C 1.832 176.636 174.700 0.173 0.000 1.037 139 T CA 1.811 64.085 62.100 0.290 0.000 1.144 139 T CB -0.160 68.887 68.868 0.299 0.000 0.864 139 T HN 0.551 nan 8.240 nan 0.000 0.444 140 R N 1.031 121.617 120.500 0.143 0.000 2.096 140 R HA -0.028 4.313 4.340 0.002 0.000 0.235 140 R C 2.184 178.552 176.300 0.113 0.000 1.127 140 R CA 1.264 57.426 56.100 0.105 0.000 0.968 140 R CB -1.018 29.335 30.300 0.088 0.000 0.861 140 R HN 0.232 nan 8.270 nan 0.000 0.440 141 V N 1.041 121.050 119.914 0.159 0.000 2.307 141 V HA -0.204 3.917 4.120 0.002 0.000 0.245 141 V C 2.198 178.421 176.094 0.214 0.000 1.045 141 V CA 1.846 64.278 62.300 0.220 0.000 1.024 141 V CB -0.782 31.194 31.823 0.255 0.000 0.651 141 V HN 0.271 nan 8.190 nan 0.000 0.449 142 F N 0.664 120.582 119.950 -0.053 0.000 2.091 142 F HA -0.218 4.311 4.527 0.005 0.000 0.299 142 F C 2.057 177.759 175.800 -0.163 0.000 1.103 142 F CA 1.721 59.573 58.000 -0.248 0.000 1.228 142 F CB -0.376 38.156 39.000 -0.780 0.000 0.984 142 F HN 0.029 nan 8.300 nan 0.000 0.477 143 L N -0.232 120.900 121.223 -0.151 0.000 2.191 143 L HA -0.246 4.095 4.340 0.002 0.000 0.212 143 L C 2.366 179.130 176.870 -0.177 0.000 1.103 143 L CA 1.288 56.013 54.840 -0.193 0.000 0.769 143 L CB -0.748 41.285 42.059 -0.044 0.000 0.908 143 L HN 0.294 nan 8.230 nan 0.000 0.438 144 Q N -1.295 118.455 119.800 -0.084 0.000 2.172 144 Q HA -0.156 4.186 4.340 0.002 0.000 0.200 144 Q C 1.605 177.450 176.000 -0.259 0.000 0.964 144 Q CA 1.337 57.065 55.803 -0.124 0.000 0.855 144 Q CB 0.057 28.759 28.738 -0.060 0.000 0.918 144 Q HN 0.508 nan 8.270 nan 0.000 0.444 145 Y N -0.654 119.484 120.300 -0.270 0.000 2.500 145 Y HA -0.015 4.537 4.550 0.003 0.000 0.270 145 Y C 1.679 177.335 175.900 -0.407 0.000 1.134 145 Y CA -0.201 57.724 58.100 -0.291 0.000 1.293 145 Y CB 0.152 38.431 38.460 -0.302 0.000 1.063 145 Y HN 0.083 nan 8.280 nan 0.000 0.534 146 L N 1.666 122.624 121.223 -0.442 0.000 1.997 146 L HA -0.155 4.186 4.340 0.002 0.000 0.216 146 L C -0.796 175.903 176.870 -0.284 0.000 1.074 146 L CA 2.271 56.819 54.840 -0.487 0.000 0.763 146 L CB -1.585 40.179 42.059 -0.492 0.000 0.890 146 L HN 0.006 nan 8.230 nan 0.000 0.434 147 P HA -0.156 nan 4.420 nan 0.000 0.215 147 P C 1.532 178.646 177.300 -0.309 0.000 1.153 147 P CA 2.080 65.053 63.100 -0.212 0.000 0.853 147 P CB -0.201 31.403 31.700 -0.160 0.000 0.788 148 A N -0.823 121.823 122.820 -0.290 0.000 1.898 148 A HA -0.153 4.169 4.320 0.002 0.000 0.216 148 A C 2.197 179.639 177.584 -0.235 0.000 1.181 148 A CA 1.332 53.149 52.037 -0.365 0.000 0.620 148 A CB -1.543 17.427 19.000 -0.051 0.000 0.819 148 A HN 0.102 nan 8.150 nan 0.000 0.442 149 I N -1.022 119.463 120.570 -0.141 0.000 2.252 149 I HA -0.235 3.937 4.170 0.002 0.000 0.245 149 I C 2.705 178.802 176.117 -0.034 0.000 1.102 149 I CA 1.589 62.846 61.300 -0.072 0.000 1.385 149 I CB -0.352 37.572 38.000 -0.125 0.000 1.064 149 I HN 0.388 nan 8.210 nan 0.000 0.414 150 R N 1.403 121.850 120.500 -0.088 0.000 2.073 150 R HA -0.191 4.150 4.340 0.002 0.000 0.234 150 R C 2.392 178.694 176.300 0.003 0.000 1.134 150 R CA 1.757 57.845 56.100 -0.020 0.000 0.952 150 R CB -0.259 30.000 30.300 -0.068 0.000 0.850 150 R HN 0.340 nan 8.270 nan 0.000 0.433 151 A N 1.011 123.757 122.820 -0.125 0.000 1.902 151 A HA -0.117 4.204 4.320 0.002 0.000 0.217 151 A C 2.217 179.811 177.584 0.017 0.000 1.181 151 A CA 1.193 53.160 52.037 -0.117 0.000 0.623 151 A CB -0.517 18.266 19.000 -0.361 0.000 0.818 151 A HN 0.354 nan 8.150 nan 0.000 0.443 152 L N -1.963 119.295 121.223 0.057 0.000 2.046 152 L HA -0.203 4.138 4.340 0.002 0.000 0.208 152 L C 2.582 179.626 176.870 0.290 0.000 1.077 152 L CA 1.464 56.432 54.840 0.213 0.000 0.747 152 L CB -0.471 41.730 42.059 0.236 0.000 0.896 152 L HN 0.769 nan 8.230 nan 0.000 0.432 153 W N 1.371 122.687 121.300 0.027 0.000 2.421 153 W HA -0.175 4.487 4.660 0.004 0.000 0.270 153 W C 1.731 178.259 176.519 0.015 0.000 1.233 153 W CA 1.055 58.409 57.345 0.015 0.000 1.226 153 W CB 0.205 29.653 29.460 -0.020 0.000 1.121 153 W HN 0.283 nan 8.180 nan 0.000 0.579 154 E N -0.303 119.911 120.200 0.024 0.000 2.435 154 E HA -0.091 4.261 4.350 0.002 0.000 0.195 154 E C 0.534 177.097 176.600 -0.061 0.000 1.029 154 E CA 0.048 56.389 56.400 -0.099 0.000 0.865 154 E CB -0.156 29.524 29.700 -0.033 0.000 0.833 154 E HN 0.086 nan 8.360 nan 0.000 0.510 155 D N 1.040 121.461 120.400 0.035 0.000 2.383 155 D HA -0.023 4.619 4.640 0.002 0.000 0.252 155 D C 1.119 177.451 176.300 0.055 0.000 1.166 155 D CA 0.048 54.111 54.000 0.106 0.000 0.879 155 D CB 1.240 42.209 40.800 0.281 0.000 1.164 155 D HN 0.016 nan 8.370 nan 0.000 0.462 156 S N 2.357 118.084 115.700 0.044 0.000 2.419 156 S HA -0.111 4.361 4.470 0.002 0.000 0.233 156 S C 1.915 176.538 174.600 0.038 0.000 1.016 156 S CA 0.831 59.038 58.200 0.012 0.000 0.974 156 S CB -0.160 63.051 63.200 0.017 0.000 0.786 156 S HN 0.580 nan 8.310 nan 0.000 0.492 157 G N 1.884 110.736 108.800 0.086 0.000 2.403 157 G HA2 0.015 3.976 3.960 0.002 0.000 0.216 157 G HA3 0.015 3.976 3.960 0.002 0.000 0.216 157 G C 1.339 176.244 174.900 0.008 0.000 1.154 157 G CA 0.674 45.790 45.100 0.027 0.000 0.784 157 G HN 0.464 nan 8.290 nan 0.000 0.538 158 I N 0.727 121.344 120.570 0.077 0.000 2.315 158 I HA -0.083 4.088 4.170 0.002 0.000 0.248 158 I C 2.764 178.978 176.117 0.162 0.000 1.117 158 I CA 0.869 62.249 61.300 0.134 0.000 1.404 158 I CB -0.818 37.330 38.000 0.247 0.000 1.071 158 I HN 0.211 nan 8.210 nan 0.000 0.419 159 Q N 0.508 120.333 119.800 0.042 0.000 2.119 159 Q HA -0.157 4.185 4.340 0.002 0.000 0.201 159 Q C 1.933 177.997 176.000 0.107 0.000 0.972 159 Q CA 1.278 57.069 55.803 -0.019 0.000 0.847 159 Q CB -0.490 28.144 28.738 -0.173 0.000 0.903 159 Q HN 0.636 nan 8.270 nan 0.000 0.433 160 N N 0.322 119.067 118.700 0.074 0.000 2.188 160 N HA -0.101 4.641 4.740 0.002 0.000 0.184 160 N C 1.782 177.364 175.510 0.120 0.000 1.018 160 N CA 0.769 53.865 53.050 0.077 0.000 0.858 160 N CB -0.004 38.507 38.487 0.041 0.000 0.989 160 N HN 0.187 nan 8.380 nan 0.000 0.426 161 A N 0.703 123.608 122.820 0.141 0.000 1.902 161 A HA -0.208 4.113 4.320 0.002 0.000 0.217 161 A C 1.987 179.789 177.584 0.362 0.000 1.181 161 A CA 1.111 53.273 52.037 0.209 0.000 0.623 161 A CB -0.984 18.087 19.000 0.117 0.000 0.818 161 A HN 0.482 nan 8.150 nan 0.000 0.443 162 Y N 1.303 121.758 120.300 0.258 0.000 2.165 162 Y HA -0.226 4.325 4.550 0.002 0.000 0.286 162 Y C 1.657 177.634 175.900 0.129 0.000 1.155 162 Y CA 2.089 60.348 58.100 0.264 0.000 1.164 162 Y CB -0.142 38.508 38.460 0.318 0.000 0.978 162 Y HN 0.360 nan 8.280 nan 0.000 0.513 163 D N -0.083 120.380 120.400 0.104 0.000 2.310 163 D HA -0.106 4.535 4.640 0.002 0.000 0.212 163 D C 1.350 177.590 176.300 -0.099 0.000 0.965 163 D CA 1.095 55.087 54.000 -0.014 0.000 0.879 163 D CB -0.169 40.673 40.800 0.069 0.000 0.921 163 D HN 0.446 nan 8.370 nan 0.000 0.510 164 R N 0.543 121.011 120.500 -0.053 0.000 2.507 164 R HA 0.151 4.493 4.340 0.002 0.000 0.298 164 R C 1.730 177.862 176.300 -0.280 0.000 0.999 164 R CA -0.191 55.872 56.100 -0.062 0.000 1.082 164 R CB 0.355 30.702 30.300 0.078 0.000 1.246 164 R HN 0.171 nan 8.270 nan 0.000 0.553 165 R N 1.395 121.534 120.500 -0.602 0.000 2.249 165 R HA -0.202 4.140 4.340 0.002 0.000 0.230 165 R C 1.650 177.335 176.300 -1.025 0.000 1.121 165 R CA 1.527 56.798 56.100 -1.380 0.000 0.997 165 R CB -0.429 29.293 30.300 -0.963 0.000 0.867 165 R HN 0.240 nan 8.270 nan 0.000 0.465 166 R N 1.229 121.408 120.500 -0.535 0.000 2.189 166 R HA -0.064 4.277 4.340 0.002 0.000 0.223 166 R C 0.934 177.092 176.300 -0.237 0.000 1.092 166 R CA 1.558 57.457 56.100 -0.335 0.000 0.989 166 R CB -0.215 29.956 30.300 -0.216 0.000 0.876 166 R HN 0.413 nan 8.270 nan 0.000 0.457 167 E N 0.346 120.413 120.200 -0.221 0.000 2.482 167 E HA 0.023 4.374 4.350 0.002 0.000 0.196 167 E C -0.042 176.641 176.600 0.138 0.000 1.047 167 E CA 0.670 57.076 56.400 0.010 0.000 0.869 167 E CB 0.056 29.832 29.700 0.127 0.000 0.836 167 E HN 0.470 nan 8.360 nan 0.000 0.520 168 F N -2.091 117.844 119.950 -0.025 0.000 3.470 168 F HA 0.501 5.029 4.527 0.002 0.000 0.323 168 F C -0.917 174.873 175.800 -0.016 0.000 1.340 168 F CA -1.376 56.614 58.000 -0.016 0.000 0.997 168 F CB 0.838 39.828 39.000 -0.015 0.000 1.631 168 F HN -0.447 nan 8.300 nan 0.000 0.497 169 Q N 1.612 121.559 119.800 0.246 0.000 2.290 169 Q HA 0.669 5.011 4.340 0.002 0.000 0.269 169 Q C -1.870 174.224 176.000 0.157 0.000 1.016 169 Q CA -0.358 55.501 55.803 0.093 0.000 0.754 169 Q CB 2.373 31.172 28.738 0.103 0.000 1.247 169 Q HN 0.743 nan 8.270 nan 0.000 0.451 170 L N 0.622 121.860 121.223 0.024 0.000 2.705 170 L HA 0.593 4.934 4.340 0.002 0.000 0.260 170 L C -0.715 176.173 176.870 0.030 0.000 0.921 170 L CA -0.108 54.785 54.840 0.089 0.000 0.948 170 L CB 2.030 44.208 42.059 0.199 0.000 1.427 170 L HN 0.594 nan 8.230 nan 0.000 0.432 171 G N 2.605 111.451 108.800 0.076 0.000 2.415 171 G HA2 0.397 4.358 3.960 0.002 0.000 0.269 171 G HA3 0.397 4.358 3.960 0.002 0.000 0.269 171 G C 0.564 175.540 174.900 0.127 0.000 1.209 171 G CA -0.060 45.080 45.100 0.067 0.000 0.835 171 G HN 0.753 nan 8.290 nan 0.000 0.534 172 E N 1.404 121.671 120.200 0.110 0.000 2.401 172 E HA -0.185 4.166 4.350 0.002 0.000 0.199 172 E C 2.141 178.823 176.600 0.137 0.000 1.023 172 E CA 1.149 57.668 56.400 0.198 0.000 0.859 172 E CB -0.474 29.314 29.700 0.147 0.000 0.780 172 E HN 0.502 nan 8.360 nan 0.000 0.523 173 S N 0.802 116.552 115.700 0.084 0.000 2.447 173 S HA -0.073 4.398 4.470 0.002 0.000 0.233 173 S C 2.122 176.807 174.600 0.142 0.000 1.006 173 S CA 0.767 58.993 58.200 0.043 0.000 0.957 173 S CB -0.581 62.654 63.200 0.059 0.000 0.773 173 S HN 0.128 nan 8.310 nan 0.000 0.507 174 V N 2.604 122.617 119.914 0.165 0.000 2.407 174 V HA -0.179 3.943 4.120 0.002 0.000 0.248 174 V C 2.724 178.769 176.094 -0.081 0.000 1.055 174 V CA 2.164 64.539 62.300 0.124 0.000 1.049 174 V CB -0.779 31.112 31.823 0.112 0.000 0.662 174 V HN 0.622 nan 8.190 nan 0.000 0.455 175 K N -0.493 119.843 120.400 -0.106 0.000 2.097 175 K HA -0.244 4.077 4.320 0.002 0.000 0.205 175 K C 2.265 178.750 176.600 -0.191 0.000 1.050 175 K CA 1.759 57.852 56.287 -0.323 0.000 0.938 175 K CB -0.384 31.945 32.500 -0.286 0.000 0.718 175 K HN 0.515 nan 8.250 nan 0.000 0.442 176 Y N 0.491 120.648 120.300 -0.238 0.000 2.128 176 Y HA -0.234 4.318 4.550 0.003 0.000 0.284 176 Y C 1.516 177.185 175.900 -0.384 0.000 1.154 176 Y CA 1.987 59.887 58.100 -0.333 0.000 1.149 176 Y CB -0.376 37.788 38.460 -0.494 0.000 0.976 176 Y HN 0.045 nan 8.280 nan 0.000 0.505 177 F N -0.517 119.352 119.950 -0.136 0.000 2.259 177 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 177 F C 2.145 177.748 175.800 -0.329 0.000 1.088 177 F CA 0.784 58.635 58.000 -0.248 0.000 1.358 177 F CB -0.326 38.626 39.000 -0.080 0.000 1.040 177 F HN 0.009 nan 8.300 nan 0.000 0.505 178 L N -0.307 120.723 121.223 -0.322 0.000 2.201 178 L HA -0.196 4.145 4.340 0.002 0.000 0.212 178 L C 1.357 177.959 176.870 -0.447 0.000 1.105 178 L CA 0.991 55.433 54.840 -0.664 0.000 0.775 178 L CB -0.471 40.604 42.059 -1.640 0.000 0.913 178 L HN 0.062 nan 8.230 nan 0.000 0.440 179 D N -0.391 119.865 120.400 -0.240 0.000 2.349 179 D HA -0.035 4.606 4.640 0.002 0.000 0.224 179 D C 0.801 177.030 176.300 -0.120 0.000 1.029 179 D CA 0.597 54.594 54.000 -0.004 0.000 0.879 179 D CB 0.073 40.883 40.800 0.018 0.000 0.906 179 D HN 0.270 nan 8.370 nan 0.000 0.528 180 N N 0.279 118.854 118.700 -0.208 0.000 2.433 180 N HA 0.142 4.884 4.740 0.002 0.000 0.270 180 N C 1.432 176.870 175.510 -0.121 0.000 1.354 180 N CA -0.049 52.881 53.050 -0.200 0.000 0.889 180 N CB 1.019 39.292 38.487 -0.356 0.000 1.285 180 N HN 0.139 nan 8.380 nan 0.000 0.503 181 L N 0.090 121.270 121.223 -0.071 0.000 2.191 181 L HA -0.152 4.190 4.340 0.002 0.000 0.212 181 L C 1.511 178.363 176.870 -0.030 0.000 1.103 181 L CA 1.120 55.945 54.840 -0.025 0.000 0.769 181 L CB -0.066 41.983 42.059 -0.016 0.000 0.908 181 L HN 0.034 nan 8.230 nan 0.000 0.438 182 D N 0.603 120.981 120.400 -0.038 0.000 2.117 182 D HA -0.202 4.440 4.640 0.002 0.000 0.197 182 D C 2.085 178.361 176.300 -0.039 0.000 0.987 182 D CA 1.595 55.577 54.000 -0.029 0.000 0.829 182 D CB -0.049 40.738 40.800 -0.021 0.000 0.961 182 D HN 0.501 nan 8.370 nan 0.000 0.460 183 K N 0.781 121.137 120.400 -0.074 0.000 2.228 183 K HA 0.025 4.346 4.320 0.002 0.000 0.202 183 K C 2.181 178.620 176.600 -0.270 0.000 1.051 183 K CA 0.513 56.751 56.287 -0.080 0.000 0.960 183 K CB -0.250 32.230 32.500 -0.033 0.000 0.743 183 K HN 0.106 nan 8.250 nan 0.000 0.458 184 L N 1.042 122.025 121.223 -0.399 0.000 2.217 184 L HA 0.017 4.358 4.340 0.002 0.000 0.211 184 L C 2.520 179.330 176.870 -0.101 0.000 1.107 184 L CA 1.259 55.714 54.840 -0.642 0.000 0.783 184 L CB -0.653 41.213 42.059 -0.321 0.000 0.919 184 L HN 0.515 nan 8.230 nan 0.000 0.442 185 G N -0.419 108.395 108.800 0.024 0.000 2.572 185 G HA2 -0.069 3.892 3.960 0.002 0.000 0.216 185 G HA3 -0.069 3.892 3.960 0.002 0.000 0.216 185 G C 0.754 175.707 174.900 0.088 0.000 1.133 185 G CA -0.081 45.077 45.100 0.097 0.000 0.791 185 G HN 0.095 nan 8.290 nan 0.000 0.538 186 V N 1.550 121.513 119.914 0.082 0.000 2.673 186 V HA 0.125 4.246 4.120 0.002 0.000 0.303 186 V C -0.583 175.602 176.094 0.152 0.000 1.046 186 V CA -1.082 61.279 62.300 0.103 0.000 1.126 186 V CB 1.777 33.664 31.823 0.106 0.000 0.934 186 V HN 0.107 nan 8.190 nan 0.000 0.487 187 P HA -0.116 nan 4.420 nan 0.000 0.216 187 P C 0.548 177.931 177.300 0.139 0.000 1.154 187 P CA 1.405 64.576 63.100 0.119 0.000 0.865 187 P CB 0.147 31.894 31.700 0.079 0.000 0.789 188 D N -2.036 118.439 120.400 0.126 0.000 2.722 188 D HA 0.049 4.690 4.640 0.002 0.000 0.239 188 D C -0.199 176.180 176.300 0.132 0.000 1.249 188 D CA -0.464 53.599 54.000 0.105 0.000 0.830 188 D CB -0.726 40.112 40.800 0.064 0.000 1.025 188 D HN 0.250 nan 8.370 nan 0.000 0.486 189 Y N 1.187 121.521 120.300 0.058 0.000 2.632 189 Y HA 0.099 4.652 4.550 0.005 0.000 0.329 189 Y C -0.227 175.672 175.900 -0.001 0.000 1.174 189 Y CA 0.285 58.410 58.100 0.041 0.000 1.469 189 Y CB 0.286 38.795 38.460 0.080 0.000 1.242 189 Y HN -0.041 nan 8.280 nan 0.000 0.540 190 I N 9.582 129.837 120.570 -0.524 0.000 2.410 190 I HA 0.282 4.453 4.170 0.002 0.000 0.286 190 I C -2.315 173.326 176.117 -0.793 0.000 1.009 190 I CA -2.427 58.525 61.300 -0.580 0.000 1.111 190 I CB 1.678 39.537 38.000 -0.236 0.000 1.262 190 I HN 0.557 nan 8.210 nan 0.000 0.443 191 P HA -0.016 nan 4.420 nan 0.000 0.264 191 P C -0.139 177.025 177.300 -0.227 0.000 1.183 191 P CA 0.131 62.927 63.100 -0.506 0.000 0.763 191 P CB 0.468 31.965 31.700 -0.339 0.000 0.807 192 S N 2.439 118.098 115.700 -0.068 0.000 2.655 192 S HA 0.123 4.594 4.470 0.002 0.000 0.265 192 S C 1.256 175.771 174.600 -0.141 0.000 1.240 192 S CA -0.460 57.701 58.200 -0.064 0.000 0.986 192 S CB 0.566 63.775 63.200 0.015 0.000 0.985 192 S HN 0.425 nan 8.310 nan 0.000 0.562 193 Q N -0.179 119.534 119.800 -0.146 0.000 2.096 193 Q HA -0.208 4.133 4.340 0.002 0.000 0.204 193 Q C 2.147 177.995 176.000 -0.253 0.000 0.982 193 Q CA 1.856 57.524 55.803 -0.224 0.000 0.850 193 Q CB -0.408 28.241 28.738 -0.148 0.000 0.901 193 Q HN 0.788 nan 8.270 nan 0.000 0.422 194 Q N 1.082 120.787 119.800 -0.159 0.000 2.084 194 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 194 Q C 1.412 177.295 176.000 -0.195 0.000 0.978 194 Q CA 1.618 57.316 55.803 -0.175 0.000 0.844 194 Q CB -0.166 28.520 28.738 -0.088 0.000 0.898 194 Q HN 0.314 nan 8.270 nan 0.000 0.426 195 D N -0.502 119.882 120.400 -0.027 0.000 2.123 195 D HA -0.156 4.485 4.640 0.002 0.000 0.196 195 D C 1.747 178.036 176.300 -0.018 0.000 0.992 195 D CA 0.957 55.061 54.000 0.174 0.000 0.833 195 D CB -0.164 40.846 40.800 0.350 0.000 0.954 195 D HN 0.260 nan 8.370 nan 0.000 0.455 196 I N 0.601 120.959 120.570 -0.353 0.000 2.361 196 I HA -0.191 3.981 4.170 0.002 0.000 0.251 196 I C 2.365 178.082 176.117 -0.667 0.000 1.133 196 I CA 0.725 61.531 61.300 -0.824 0.000 1.413 196 I CB -0.196 37.020 38.000 -1.307 0.000 1.073 196 I HN -0.013 nan 8.210 nan 0.000 0.424 197 L N -1.092 119.847 121.223 -0.474 0.000 2.156 197 L HA -0.142 4.200 4.340 0.002 0.000 0.208 197 L C 2.209 178.926 176.870 -0.254 0.000 1.095 197 L CA 0.964 55.590 54.840 -0.356 0.000 0.770 197 L CB -0.330 41.539 42.059 -0.315 0.000 0.914 197 L HN 0.209 nan 8.230 nan 0.000 0.439 198 L N -0.413 120.659 121.223 -0.252 0.000 2.341 198 L HA 0.131 4.472 4.340 0.002 0.000 0.214 198 L C 1.402 178.324 176.870 0.087 0.000 1.115 198 L CA -0.372 54.344 54.840 -0.208 0.000 0.820 198 L CB -0.235 41.456 42.059 -0.612 0.000 0.944 198 L HN 0.103 nan 8.230 nan 0.000 0.452 199 A N 0.926 123.841 122.820 0.157 0.000 2.546 199 A HA 0.152 4.474 4.320 0.002 0.000 0.243 199 A C 0.236 177.887 177.584 0.112 0.000 1.063 199 A CA 0.173 52.319 52.037 0.181 0.000 0.757 199 A CB -0.012 19.063 19.000 0.125 0.000 0.991 199 A HN 0.259 nan 8.150 nan 0.000 0.503 200 R N 1.577 122.141 120.500 0.106 0.000 2.393 200 R HA 0.662 5.003 4.340 0.002 0.000 0.310 200 R C -0.511 175.817 176.300 0.047 0.000 0.968 200 R CA -0.299 55.844 56.100 0.071 0.000 0.867 200 R CB 0.704 31.052 30.300 0.079 0.000 1.124 200 R HN 0.787 nan 8.270 nan 0.000 0.450 201 R N 5.055 125.577 120.500 0.037 0.000 2.508 201 R HA 0.400 4.741 4.340 0.002 0.000 0.283 201 R C -2.567 173.747 176.300 0.023 0.000 1.120 201 R CA -1.614 54.499 56.100 0.021 0.000 0.958 201 R CB 1.629 31.928 30.300 -0.001 0.000 1.215 201 R HN 0.630 nan 8.270 nan 0.000 0.427 202 P HA 0.083 nan 4.420 nan 0.000 0.271 202 P C -0.783 176.543 177.300 0.045 0.000 1.216 202 P CA -0.061 63.065 63.100 0.044 0.000 0.771 202 P CB 1.175 32.906 31.700 0.052 0.000 0.864 203 T N 4.450 119.038 114.554 0.056 0.000 2.832 203 T HA 0.260 4.611 4.350 0.002 0.000 0.296 203 T C 0.224 175.005 174.700 0.135 0.000 0.968 203 T CA -0.318 61.826 62.100 0.073 0.000 1.107 203 T CB 0.398 69.307 68.868 0.068 0.000 0.916 203 T HN 0.271 nan 8.240 nan 0.000 0.517 204 K N 2.082 122.590 120.400 0.181 0.000 2.324 204 K HA 0.700 5.022 4.320 0.002 0.000 0.253 204 K C 0.525 177.260 176.600 0.225 0.000 0.932 204 K CA -0.553 55.838 56.287 0.172 0.000 0.799 204 K CB 1.912 34.485 32.500 0.122 0.000 1.154 204 K HN 0.952 nan 8.250 nan 0.000 0.425 205 G N 1.713 110.591 108.800 0.130 0.000 2.782 205 G HA2 -0.228 3.734 3.960 0.002 0.000 0.228 205 G HA3 -0.228 3.734 3.960 0.002 0.000 0.228 205 G C -0.665 174.213 174.900 -0.036 0.000 1.372 205 G CA -0.807 44.300 45.100 0.012 0.000 0.862 205 G HN 0.495 nan 8.290 nan 0.000 0.547 206 I N 0.996 121.437 120.570 -0.215 0.000 2.377 206 I HA 0.543 4.714 4.170 0.002 0.000 0.293 206 I C -0.116 175.755 176.117 -0.410 0.000 0.987 206 I CA -0.726 60.467 61.300 -0.178 0.000 1.185 206 I CB 1.898 39.825 38.000 -0.122 0.000 1.341 206 I HN 0.531 nan 8.210 nan 0.000 0.455 207 H N 3.711 122.786 119.070 0.008 0.000 2.637 207 H HA 0.535 5.088 4.556 -0.005 0.000 0.363 207 H C -1.173 174.179 175.328 0.040 0.000 1.131 207 H CA -0.750 55.315 56.048 0.028 0.000 1.183 207 H CB 1.686 31.473 29.762 0.041 0.000 1.637 207 H HN 0.475 nan 8.280 nan 0.000 0.531 208 E N 1.368 121.666 120.200 0.163 0.000 2.256 208 E HA 0.326 4.677 4.350 0.002 0.000 0.267 208 E C -1.473 175.267 176.600 0.234 0.000 0.892 208 E CA -1.045 55.441 56.400 0.144 0.000 0.775 208 E CB 2.823 32.558 29.700 0.058 0.000 1.207 208 E HN 0.440 nan 8.360 nan 0.000 0.420 209 Y N 1.756 122.120 120.300 0.106 0.000 2.354 209 Y HA 0.258 4.805 4.550 -0.006 0.000 0.330 209 Y C -1.600 174.420 175.900 0.200 0.000 1.011 209 Y CA -0.964 57.216 58.100 0.132 0.000 1.099 209 Y CB 1.229 39.764 38.460 0.125 0.000 1.179 209 Y HN 0.423 nan 8.280 nan 0.000 0.442 210 D N 6.804 126.950 120.400 -0.423 0.000 2.185 210 D HA 0.486 5.127 4.640 0.002 0.000 0.247 210 D C -0.797 175.270 176.300 -0.389 0.000 1.027 210 D CA 0.253 54.060 54.000 -0.322 0.000 0.861 210 D CB 1.704 42.380 40.800 -0.207 0.000 1.202 210 D HN 0.415 nan 8.370 nan 0.000 0.453 211 F N -1.697 118.081 119.950 -0.287 0.000 2.745 211 F HA 0.612 5.114 4.527 -0.042 0.000 0.316 211 F C -0.858 174.936 175.800 -0.011 0.000 1.155 211 F CA -1.116 56.768 58.000 -0.194 0.000 0.937 211 F CB 1.509 40.416 39.000 -0.156 0.000 1.361 211 F HN 0.018 nan 8.300 nan 0.000 0.472 212 E N 0.964 121.275 120.200 0.185 0.000 2.266 212 E HA 0.690 5.041 4.350 0.002 0.000 0.268 212 E C -1.539 175.141 176.600 0.133 0.000 0.879 212 E CA -0.890 55.581 56.400 0.118 0.000 0.762 212 E CB 3.152 32.889 29.700 0.061 0.000 1.199 212 E HN 0.612 nan 8.360 nan 0.000 0.422 213 I N 3.040 123.670 120.570 0.100 0.000 2.503 213 I HA 0.185 4.356 4.170 0.002 0.000 0.282 213 I C -0.899 175.253 176.117 0.058 0.000 1.059 213 I CA -0.813 60.489 61.300 0.002 0.000 1.081 213 I CB 1.355 39.229 38.000 -0.209 0.000 1.210 213 I HN 0.463 nan 8.210 nan 0.000 0.450 214 K N 4.995 125.420 120.400 0.043 0.000 3.419 214 K HA -0.228 4.094 4.320 0.002 0.000 0.272 214 K C 0.261 176.879 176.600 0.030 0.000 0.973 214 K CA 0.453 56.761 56.287 0.034 0.000 0.749 214 K CB -1.426 31.090 32.500 0.028 0.000 1.403 214 K HN 0.819 nan 8.250 nan 0.000 0.456 215 N N -3.011 115.705 118.700 0.028 0.000 2.800 215 N HA -0.195 4.546 4.740 0.002 0.000 0.250 215 N C -0.727 174.784 175.510 0.001 0.000 1.078 215 N CA 1.300 54.356 53.050 0.010 0.000 0.804 215 N CB -0.988 37.498 38.487 -0.002 0.000 1.135 215 N HN 0.203 nan 8.380 nan 0.000 0.565 216 V N 2.011 121.948 119.914 0.039 0.000 2.378 216 V HA 0.369 4.490 4.120 0.002 0.000 0.288 216 V C -1.913 174.202 176.094 0.035 0.000 1.016 216 V CA -1.300 61.006 62.300 0.011 0.000 0.840 216 V CB 2.135 34.008 31.823 0.083 0.000 0.994 216 V HN -0.071 nan 8.190 nan 0.000 0.431 217 P HA 0.384 nan 4.420 nan 0.000 0.281 217 P C -1.237 175.852 177.300 -0.351 0.000 1.252 217 P CA -0.097 62.914 63.100 -0.149 0.000 0.778 217 P CB 0.807 32.412 31.700 -0.158 0.000 0.895 218 F N 2.053 121.701 119.950 -0.505 0.000 2.563 218 F HA 0.536 5.058 4.527 -0.009 0.000 0.316 218 F C 0.751 176.196 175.800 -0.592 0.000 1.076 218 F CA -0.605 57.007 58.000 -0.647 0.000 0.921 218 F CB 2.731 40.994 39.000 -1.229 0.000 1.209 218 F HN 0.180 nan 8.300 nan 0.000 0.462 219 K N 3.956 124.245 120.400 -0.185 0.000 2.545 219 K HA 0.594 4.916 4.320 0.002 0.000 0.252 219 K C -1.622 174.999 176.600 0.035 0.000 0.948 219 K CA -0.556 55.675 56.287 -0.092 0.000 0.827 219 K CB 1.517 33.961 32.500 -0.094 0.000 1.128 219 K HN 0.826 nan 8.250 nan 0.000 0.429 220 M N 5.103 124.798 119.600 0.159 0.000 2.294 220 M HA 0.358 4.839 4.480 0.002 0.000 0.335 220 M C -1.476 174.912 176.300 0.147 0.000 1.079 220 M CA -0.867 54.567 55.300 0.224 0.000 0.982 220 M CB 1.631 34.480 32.600 0.414 0.000 1.651 220 M HN 0.371 nan 8.290 nan 0.000 0.437 221 V N 3.726 123.674 119.914 0.056 0.000 2.435 221 V HA 0.416 4.538 4.120 0.002 0.000 0.290 221 V C -0.780 175.304 176.094 -0.017 0.000 1.030 221 V CA -0.607 61.693 62.300 0.001 0.000 0.881 221 V CB 1.717 33.479 31.823 -0.101 0.000 0.983 221 V HN 0.782 nan 8.190 nan 0.000 0.445 222 D N 3.228 123.650 120.400 0.036 0.000 2.350 222 D HA 0.713 5.355 4.640 0.002 0.000 0.245 222 D C -0.639 175.691 176.300 0.050 0.000 1.036 222 D CA -0.183 53.837 54.000 0.032 0.000 0.848 222 D CB 2.146 42.996 40.800 0.084 0.000 1.307 222 D HN 0.516 nan 8.370 nan 0.000 0.469 223 V N -0.011 119.902 119.914 -0.002 0.000 3.181 223 V HA 0.942 5.064 4.120 0.002 0.000 0.308 223 V C 0.412 176.602 176.094 0.159 0.000 1.214 223 V CA -0.941 61.404 62.300 0.075 0.000 1.053 223 V CB 1.264 33.063 31.823 -0.040 0.000 1.069 223 V HN 0.582 nan 8.190 nan 0.000 0.441 224 G N -0.051 108.907 108.800 0.264 0.000 2.432 224 G HA2 0.494 4.455 3.960 0.002 0.000 0.257 224 G HA3 0.494 4.455 3.960 0.002 0.000 0.257 224 G C 0.735 175.874 174.900 0.397 0.000 1.238 224 G CA 0.045 45.299 45.100 0.257 0.000 0.838 224 G HN 1.601 nan 8.290 nan 0.000 0.547 225 G N 0.502 109.480 108.800 0.296 0.000 2.921 225 G HA2 0.114 4.075 3.960 0.002 0.000 0.213 225 G HA3 0.114 4.075 3.960 0.002 0.000 0.213 225 G C 0.706 175.728 174.900 0.203 0.000 1.143 225 G CA -0.184 45.134 45.100 0.364 0.000 0.764 225 G HN 0.603 nan 8.290 nan 0.000 0.542 226 Q N 0.113 119.995 119.800 0.136 0.000 2.394 226 Q HA 0.265 4.606 4.340 0.002 0.000 0.248 226 Q C 1.141 177.161 176.000 0.034 0.000 0.992 226 Q CA -0.433 55.418 55.803 0.080 0.000 0.888 226 Q CB 1.210 29.991 28.738 0.072 0.000 1.257 226 Q HN 0.170 nan 8.270 nan 0.000 0.462 227 R N 0.524 121.030 120.500 0.008 0.000 2.136 227 R HA -0.253 4.088 4.340 0.002 0.000 0.242 227 R C 2.353 178.623 176.300 -0.049 0.000 1.131 227 R CA 2.273 58.351 56.100 -0.037 0.000 0.937 227 R CB -0.548 29.744 30.300 -0.014 0.000 0.863 227 R HN 0.791 nan 8.270 nan 0.000 0.435 228 S N 0.370 116.065 115.700 -0.008 0.000 2.469 228 S HA -0.079 4.392 4.470 0.002 0.000 0.238 228 S C 1.496 176.103 174.600 0.012 0.000 0.998 228 S CA 0.914 59.114 58.200 0.001 0.000 0.957 228 S CB 0.047 63.260 63.200 0.020 0.000 0.764 228 S HN 0.238 nan 8.310 nan 0.000 0.514 229 E N 1.356 121.569 120.200 0.021 0.000 2.400 229 E HA 0.148 4.500 4.350 0.002 0.000 0.195 229 E C 1.909 178.523 176.600 0.022 0.000 1.012 229 E CA 0.090 56.532 56.400 0.071 0.000 0.875 229 E CB -0.132 29.651 29.700 0.140 0.000 0.859 229 E HN 0.627 nan 8.360 nan 0.000 0.498 230 R N 1.235 121.605 120.500 -0.217 0.000 2.293 230 R HA -0.089 4.253 4.340 0.002 0.000 0.219 230 R C 2.119 178.209 176.300 -0.350 0.000 1.091 230 R CA 0.942 56.583 56.100 -0.765 0.000 1.004 230 R CB -0.231 29.480 30.300 -0.982 0.000 0.865 230 R HN 0.138 nan 8.270 nan 0.000 0.469 231 K N 0.636 121.000 120.400 -0.061 0.000 2.442 231 K HA -0.096 4.225 4.320 0.002 0.000 0.198 231 K C 1.366 178.171 176.600 0.343 0.000 1.042 231 K CA 0.998 57.349 56.287 0.106 0.000 0.958 231 K CB 0.083 32.633 32.500 0.083 0.000 0.766 231 K HN 0.138 nan 8.250 nan 0.000 0.474 232 R N -0.576 120.104 120.500 0.300 0.000 2.280 232 R HA 0.047 4.388 4.340 0.002 0.000 0.195 232 R C 1.164 177.690 176.300 0.376 0.000 0.935 232 R CA 0.206 56.492 56.100 0.309 0.000 1.033 232 R CB -0.027 30.404 30.300 0.217 0.000 0.964 232 R HN 0.217 nan 8.270 nan 0.000 0.489 233 W N 1.330 122.756 121.300 0.209 0.000 2.338 233 W HA -0.192 4.471 4.660 0.006 0.000 0.304 233 W C 1.902 178.621 176.519 0.334 0.000 1.212 233 W CA 0.588 58.056 57.345 0.206 0.000 1.264 233 W CB -1.084 28.578 29.460 0.337 0.000 1.142 233 W HN 0.122 nan 8.180 nan 0.000 0.512 234 F N 0.934 121.221 119.950 0.561 0.000 2.287 234 F HA -0.154 4.377 4.527 0.006 0.000 0.301 234 F C 1.538 177.581 175.800 0.405 0.000 1.069 234 F CA 1.810 60.118 58.000 0.513 0.000 1.372 234 F CB -1.074 38.103 39.000 0.295 0.000 1.056 234 F HN -0.027 nan 8.300 nan 0.000 0.523 235 E N -0.234 119.611 120.200 -0.591 0.000 2.435 235 E HA -0.021 4.330 4.350 0.002 0.000 0.195 235 E C 1.425 177.906 176.600 -0.197 0.000 1.029 235 E CA 0.658 56.748 56.400 -0.517 0.000 0.865 235 E CB -0.178 29.175 29.700 -0.579 0.000 0.833 235 E HN 0.532 nan 8.360 nan 0.000 0.510 236 C N -0.003 119.189 119.300 -0.180 0.000 2.791 236 C HA 0.199 4.661 4.460 0.002 0.000 0.270 236 C C 1.263 176.019 174.990 -0.389 0.000 1.257 236 C CA -0.486 58.346 59.018 -0.309 0.000 1.699 236 C CB -1.211 26.267 27.740 -0.438 0.000 1.904 236 C HN 0.314 nan 8.230 nan 0.000 0.603 237 F N 0.951 120.875 119.950 -0.044 0.000 2.765 237 F HA 0.128 4.659 4.527 0.007 0.000 0.302 237 F C 0.859 176.648 175.800 -0.017 0.000 1.111 237 F CA -0.011 57.957 58.000 -0.053 0.000 1.359 237 F CB -0.352 38.658 39.000 0.016 0.000 1.097 237 F HN 0.133 nan 8.300 nan 0.000 0.577 238 D N -0.077 120.388 120.400 0.109 0.000 2.401 238 D HA 0.105 4.746 4.640 0.002 0.000 0.254 238 D C 0.682 176.997 176.300 0.024 0.000 1.192 238 D CA 0.612 54.655 54.000 0.072 0.000 0.885 238 D CB 0.424 41.245 40.800 0.036 0.000 1.147 238 D HN 0.073 nan 8.370 nan 0.000 0.478 239 S N 0.955 116.675 115.700 0.034 0.000 3.476 239 S HA -0.162 4.310 4.470 0.002 0.000 0.309 239 S C 0.245 174.833 174.600 -0.020 0.000 1.222 239 S CA 0.251 58.452 58.200 0.001 0.000 0.922 239 S CB -1.578 61.608 63.200 -0.023 0.000 1.023 239 S HN 0.431 nan 8.310 nan 0.000 0.591 240 V N 1.873 121.785 119.914 -0.005 0.000 2.572 240 V HA 0.101 4.223 4.120 0.002 0.000 0.291 240 V C 1.662 177.741 176.094 -0.026 0.000 1.039 240 V CA 0.977 63.254 62.300 -0.040 0.000 1.055 240 V CB 1.288 33.076 31.823 -0.059 0.000 0.969 240 V HN 0.598 nan 8.190 nan 0.000 0.482 241 T N 2.520 117.046 114.554 -0.047 0.000 3.010 241 T HA 0.066 4.418 4.350 0.002 0.000 0.252 241 T C 0.662 175.350 174.700 -0.020 0.000 1.047 241 T CA 0.912 62.987 62.100 -0.041 0.000 1.140 241 T CB 0.266 69.086 68.868 -0.080 0.000 0.885 241 T HN 0.621 nan 8.240 nan 0.000 0.464 242 S N -0.492 115.195 115.700 -0.022 0.000 2.550 242 S HA 0.646 5.117 4.470 0.002 0.000 0.270 242 S C -1.951 172.628 174.600 -0.035 0.000 1.145 242 S CA -0.857 57.339 58.200 -0.008 0.000 0.852 242 S CB 0.984 64.191 63.200 0.012 0.000 1.119 242 S HN 0.236 nan 8.310 nan 0.000 0.465 243 I N 3.550 124.100 120.570 -0.033 0.000 2.406 243 I HA 0.424 4.595 4.170 0.002 0.000 0.290 243 I C -0.828 175.238 176.117 -0.085 0.000 0.999 243 I CA -0.669 60.592 61.300 -0.064 0.000 1.124 243 I CB 1.601 39.589 38.000 -0.020 0.000 1.289 243 I HN 0.473 nan 8.210 nan 0.000 0.441 244 L N 6.601 127.709 121.223 -0.191 0.000 2.262 244 L HA 0.375 4.717 4.340 0.002 0.000 0.288 244 L C -0.743 175.936 176.870 -0.319 0.000 1.035 244 L CA -0.410 54.177 54.840 -0.421 0.000 0.820 244 L CB 0.891 42.563 42.059 -0.645 0.000 1.204 244 L HN 0.472 nan 8.230 nan 0.000 0.424 245 F N 4.636 124.385 119.950 -0.336 0.000 2.371 245 F HA 0.417 4.946 4.527 0.003 0.000 0.363 245 F C -0.362 175.320 175.800 -0.197 0.000 1.122 245 F CA -0.527 57.378 58.000 -0.158 0.000 1.129 245 F CB 0.764 39.811 39.000 0.078 0.000 1.173 245 F HN 0.231 nan 8.300 nan 0.000 0.489 246 L N 6.099 127.058 121.223 -0.440 0.000 2.334 246 L HA 0.585 4.927 4.340 0.002 0.000 0.277 246 L C -0.653 176.087 176.870 -0.216 0.000 1.075 246 L CA -0.445 54.261 54.840 -0.223 0.000 0.804 246 L CB 1.556 43.519 42.059 -0.159 0.000 1.174 246 L HN 0.315 nan 8.230 nan 0.000 0.438 247 V N 1.207 121.089 119.914 -0.053 0.000 2.686 247 V HA 0.341 4.462 4.120 0.002 0.000 0.306 247 V C -0.242 175.881 176.094 0.048 0.000 1.065 247 V CA -0.774 61.533 62.300 0.011 0.000 0.894 247 V CB 2.083 33.884 31.823 -0.037 0.000 1.004 247 V HN 0.727 nan 8.190 nan 0.000 0.424 248 S N 2.490 118.230 115.700 0.067 0.000 2.414 248 S HA 0.109 4.580 4.470 0.002 0.000 0.290 248 S C 1.477 176.130 174.600 0.089 0.000 1.160 248 S CA 0.084 58.319 58.200 0.058 0.000 1.069 248 S CB 0.609 63.830 63.200 0.036 0.000 1.012 248 S HN 1.100 nan 8.310 nan 0.000 0.510 249 S N 3.487 119.247 115.700 0.101 0.000 2.474 249 S HA -0.091 4.381 4.470 0.002 0.000 0.235 249 S C 1.504 176.196 174.600 0.153 0.000 0.997 249 S CA 0.893 59.180 58.200 0.145 0.000 0.949 249 S CB -0.445 62.851 63.200 0.159 0.000 0.766 249 S HN 0.865 nan 8.310 nan 0.000 0.517 250 S N 1.208 116.943 115.700 0.059 0.000 2.577 250 S HA 0.140 4.611 4.470 0.002 0.000 0.219 250 S C 1.224 175.681 174.600 -0.239 0.000 0.962 250 S CA -0.000 58.166 58.200 -0.056 0.000 0.921 250 S CB -0.443 62.713 63.200 -0.074 0.000 0.789 250 S HN 0.853 nan 8.310 nan 0.000 0.497 251 E N 1.188 121.322 120.200 -0.110 0.000 2.489 251 E HA 0.008 4.359 4.350 0.002 0.000 0.193 251 E C 1.334 177.844 176.600 -0.151 0.000 1.057 251 E CA -0.125 56.189 56.400 -0.143 0.000 0.866 251 E CB -0.714 28.980 29.700 -0.010 0.000 0.916 251 E HN 0.698 nan 8.360 nan 0.000 0.500 252 F N 2.814 122.734 119.950 -0.049 0.000 2.307 252 F HA -0.129 4.399 4.527 0.002 0.000 0.301 252 F C 1.407 177.075 175.800 -0.221 0.000 1.076 252 F CA 1.190 59.184 58.000 -0.010 0.000 1.383 252 F CB -0.370 38.614 39.000 -0.026 0.000 1.055 252 F HN 0.010 nan 8.300 nan 0.000 0.526 253 D N -0.272 119.626 120.400 -0.837 0.000 2.368 253 D HA 0.070 4.711 4.640 0.002 0.000 0.218 253 D C 0.051 176.029 176.300 -0.538 0.000 1.112 253 D CA -0.127 53.189 54.000 -1.140 0.000 0.834 253 D CB -0.267 39.866 40.800 -1.113 0.000 0.953 253 D HN 0.496 nan 8.370 nan 0.000 0.505 254 Q N -0.027 119.593 119.800 -0.300 0.000 2.359 254 Q HA 0.585 4.927 4.340 0.002 0.000 0.275 254 Q C -0.326 175.654 176.000 -0.032 0.000 1.082 254 Q CA -1.234 54.478 55.803 -0.153 0.000 0.849 254 Q CB 3.054 31.697 28.738 -0.159 0.000 1.377 254 Q HN 0.105 nan 8.270 nan 0.000 0.452 255 V N -1.767 118.141 119.914 -0.011 0.000 3.019 255 V HA 0.565 4.686 4.120 0.002 0.000 0.317 255 V C -0.196 175.915 176.094 0.029 0.000 1.094 255 V CA -1.225 61.094 62.300 0.032 0.000 1.000 255 V CB 0.953 32.801 31.823 0.041 0.000 1.060 255 V HN 0.657 nan 8.190 nan 0.000 0.443 256 L N 2.003 123.254 121.223 0.047 0.000 2.483 256 L HA 0.160 4.501 4.340 0.002 0.000 0.275 256 L C 1.683 178.578 176.870 0.042 0.000 1.220 256 L CA 0.180 55.049 54.840 0.048 0.000 0.833 256 L CB 0.445 42.538 42.059 0.056 0.000 1.102 256 L HN 0.877 nan 8.230 nan 0.000 0.490 257 M N 0.867 120.493 119.600 0.043 0.000 2.236 257 M HA -0.136 4.346 4.480 0.002 0.000 0.266 257 M C 1.700 178.027 176.300 0.045 0.000 1.070 257 M CA 1.557 56.885 55.300 0.045 0.000 1.137 257 M CB 0.139 32.767 32.600 0.047 0.000 1.378 257 M HN 0.670 nan 8.290 nan 0.000 0.426 258 E N 1.460 121.686 120.200 0.044 0.000 2.085 258 E HA -0.164 4.187 4.350 0.002 0.000 0.194 258 E C -0.051 176.571 176.600 0.037 0.000 0.994 258 E CA 1.593 58.016 56.400 0.039 0.000 0.801 258 E CB -0.101 29.621 29.700 0.037 0.000 0.743 258 E HN 0.636 nan 8.360 nan 0.000 0.453 259 D N -0.820 119.603 120.400 0.039 0.000 2.328 259 D HA 0.092 4.734 4.640 0.002 0.000 0.243 259 D C -0.835 175.489 176.300 0.040 0.000 1.324 259 D CA -0.417 53.605 54.000 0.037 0.000 0.966 259 D CB 0.452 41.272 40.800 0.033 0.000 1.324 259 D HN -0.066 nan 8.370 nan 0.000 0.549 260 R N 1.236 121.761 120.500 0.042 0.000 4.647 260 R HA -0.108 4.234 4.340 0.002 0.000 0.160 260 R C 0.626 176.952 176.300 0.043 0.000 2.111 260 R CA 0.728 56.854 56.100 0.044 0.000 1.600 260 R CB -0.159 30.171 30.300 0.050 0.000 1.317 260 R HN 0.488 nan 8.270 nan 0.000 0.797 261 Q N -0.988 118.838 119.800 0.043 0.000 2.451 261 Q HA 0.066 4.407 4.340 0.002 0.000 0.216 261 Q C -0.238 175.790 176.000 0.048 0.000 0.746 261 Q CA 0.480 56.309 55.803 0.042 0.000 0.940 261 Q CB 0.944 29.703 28.738 0.035 0.000 1.311 261 Q HN 0.179 nan 8.270 nan 0.000 0.481 262 T N 2.042 116.627 114.554 0.051 0.000 2.870 262 T HA 0.125 4.477 4.350 0.002 0.000 0.300 262 T C -0.161 174.587 174.700 0.080 0.000 0.989 262 T CA -0.311 61.826 62.100 0.062 0.000 1.139 262 T CB 0.377 69.284 68.868 0.064 0.000 0.920 262 T HN 0.263 nan 8.240 nan 0.000 0.537 263 N N 2.587 121.345 118.700 0.097 0.000 2.483 263 N HA 0.007 4.749 4.740 0.002 0.000 0.264 263 N C 1.359 176.966 175.510 0.161 0.000 1.197 263 N CA -0.173 52.960 53.050 0.138 0.000 0.927 263 N CB 0.546 39.136 38.487 0.171 0.000 1.065 263 N HN 0.511 nan 8.380 nan 0.000 0.461 264 R N 2.135 122.717 120.500 0.138 0.000 2.091 264 R HA -0.174 4.167 4.340 0.002 0.000 0.238 264 R C 1.805 178.218 176.300 0.189 0.000 1.136 264 R CA 1.068 57.248 56.100 0.134 0.000 0.959 264 R CB -0.294 30.053 30.300 0.079 0.000 0.856 264 R HN 0.543 nan 8.270 nan 0.000 0.437 265 L N 0.789 122.158 121.223 0.243 0.000 2.093 265 L HA -0.110 4.232 4.340 0.002 0.000 0.208 265 L C 1.942 178.946 176.870 0.223 0.000 1.085 265 L CA 1.919 56.900 54.840 0.235 0.000 0.755 265 L CB -0.662 41.507 42.059 0.183 0.000 0.904 265 L HN 0.033 nan 8.230 nan 0.000 0.435 266 T N -0.698 114.044 114.554 0.314 0.000 2.746 266 T HA -0.216 4.135 4.350 0.002 0.000 0.267 266 T C 1.710 176.513 174.700 0.172 0.000 1.039 266 T CA 1.601 63.845 62.100 0.240 0.000 1.142 266 T CB -0.138 68.862 68.868 0.221 0.000 0.866 266 T HN 0.432 nan 8.240 nan 0.000 0.444 267 E N 1.102 121.411 120.200 0.180 0.000 2.051 267 E HA -0.093 4.258 4.350 0.002 0.000 0.192 267 E C 2.382 179.131 176.600 0.247 0.000 0.991 267 E CA 1.450 57.957 56.400 0.178 0.000 0.799 267 E CB -0.375 29.419 29.700 0.157 0.000 0.748 267 E HN 0.296 nan 8.360 nan 0.000 0.449 268 S N -0.008 115.869 115.700 0.295 0.000 2.370 268 S HA -0.124 4.347 4.470 0.002 0.000 0.226 268 S C 1.884 176.795 174.600 0.519 0.000 1.033 268 S CA 1.205 59.689 58.200 0.474 0.000 1.011 268 S CB -0.323 63.193 63.200 0.526 0.000 0.852 268 S HN 0.257 nan 8.310 nan 0.000 0.457 269 L N 1.587 122.924 121.223 0.190 0.000 2.046 269 L HA -0.132 4.210 4.340 0.002 0.000 0.208 269 L C 2.200 179.155 176.870 0.142 0.000 1.077 269 L CA 0.919 55.723 54.840 -0.060 0.000 0.747 269 L CB -0.621 41.275 42.059 -0.272 0.000 0.896 269 L HN 0.251 nan 8.230 nan 0.000 0.432 270 N N 0.176 118.972 118.700 0.160 0.000 2.188 270 N HA -0.095 4.646 4.740 0.002 0.000 0.184 270 N C 1.896 177.529 175.510 0.205 0.000 1.018 270 N CA 1.249 54.389 53.050 0.150 0.000 0.858 270 N CB -0.122 38.437 38.487 0.121 0.000 0.989 270 N HN 0.332 nan 8.380 nan 0.000 0.426 271 I N -0.131 120.631 120.570 0.319 0.000 2.252 271 I HA -0.225 3.946 4.170 0.002 0.000 0.245 271 I C 2.043 178.400 176.117 0.399 0.000 1.102 271 I CA 0.714 62.264 61.300 0.417 0.000 1.385 271 I CB -0.247 38.128 38.000 0.625 0.000 1.064 271 I HN -0.041 nan 8.210 nan 0.000 0.414 272 F N 2.028 122.069 119.950 0.152 0.000 2.126 272 F HA -0.266 4.261 4.527 0.001 0.000 0.299 272 F C 2.583 178.326 175.800 -0.095 0.000 1.096 272 F CA 1.835 59.636 58.000 -0.332 0.000 1.255 272 F CB -0.289 38.536 39.000 -0.291 0.000 0.997 272 F HN 0.039 nan 8.300 nan 0.000 0.479 273 E N -0.100 120.136 120.200 0.060 0.000 2.085 273 E HA -0.264 4.087 4.350 0.002 0.000 0.194 273 E C 2.246 178.801 176.600 -0.075 0.000 0.994 273 E CA 1.981 58.363 56.400 -0.029 0.000 0.801 273 E CB -0.681 29.049 29.700 0.049 0.000 0.743 273 E HN 0.502 nan 8.360 nan 0.000 0.453 274 T N -0.438 114.118 114.554 0.004 0.000 2.904 274 T HA -0.043 4.309 4.350 0.002 0.000 0.267 274 T C 1.994 176.700 174.700 0.010 0.000 1.059 274 T CA 0.847 62.955 62.100 0.012 0.000 1.137 274 T CB -0.029 68.879 68.868 0.067 0.000 0.879 274 T HN 0.033 nan 8.240 nan 0.000 0.467 275 I N 1.047 121.647 120.570 0.049 0.000 2.193 275 I HA 0.019 4.191 4.170 0.002 0.000 0.240 275 I C 2.721 178.841 176.117 0.005 0.000 1.084 275 I CA 0.778 62.171 61.300 0.156 0.000 1.365 275 I CB -1.490 36.643 38.000 0.222 0.000 1.064 275 I HN 0.204 nan 8.210 nan 0.000 0.410 276 V N 1.819 121.533 119.914 -0.333 0.000 2.720 276 V HA -0.169 3.952 4.120 0.002 0.000 0.256 276 V C 1.697 177.671 176.094 -0.199 0.000 1.082 276 V CA 1.643 63.717 62.300 -0.377 0.000 1.101 276 V CB -0.511 30.802 31.823 -0.850 0.000 0.693 276 V HN 0.428 nan 8.190 nan 0.000 0.479 277 N N 0.544 119.139 118.700 -0.174 0.000 2.280 277 N HA 0.052 4.793 4.740 0.002 0.000 0.192 277 N C 0.457 175.879 175.510 -0.147 0.000 1.109 277 N CA 0.034 53.007 53.050 -0.129 0.000 0.855 277 N CB -0.238 38.187 38.487 -0.104 0.000 0.974 277 N HN 0.413 nan 8.380 nan 0.000 0.482 278 N N 1.794 120.372 118.700 -0.203 0.000 2.420 278 N HA 0.083 4.824 4.740 0.002 0.000 0.262 278 N C 0.974 176.271 175.510 -0.355 0.000 1.144 278 N CA 0.001 52.834 53.050 -0.361 0.000 0.952 278 N CB 0.682 38.760 38.487 -0.683 0.000 1.081 278 N HN 0.068 nan 8.380 nan 0.000 0.480 279 R N 2.260 122.606 120.500 -0.257 0.000 2.159 279 R HA -0.083 4.258 4.340 0.002 0.000 0.237 279 R C 1.558 177.744 176.300 -0.190 0.000 1.131 279 R CA 0.959 56.955 56.100 -0.173 0.000 0.982 279 R CB -0.058 30.168 30.300 -0.125 0.000 0.868 279 R HN 0.397 nan 8.270 nan 0.000 0.453 280 V N 0.361 120.064 119.914 -0.353 0.000 2.720 280 V HA -0.189 3.933 4.120 0.002 0.000 0.256 280 V C 1.357 177.426 176.094 -0.042 0.000 1.082 280 V CA 1.523 63.649 62.300 -0.290 0.000 1.101 280 V CB -0.444 31.100 31.823 -0.466 0.000 0.693 280 V HN 0.289 nan 8.190 nan 0.000 0.479 281 F N -0.108 119.802 119.950 -0.067 0.000 2.684 281 F HA 0.118 4.648 4.527 0.006 0.000 0.298 281 F C 2.209 178.001 175.800 -0.014 0.000 1.120 281 F CA 0.089 58.070 58.000 -0.033 0.000 1.332 281 F CB -0.028 38.946 39.000 -0.044 0.000 0.986 281 F HN 0.198 nan 8.300 nan 0.000 0.524 282 S N 0.138 115.905 115.700 0.111 0.000 2.400 282 S HA -0.220 4.252 4.470 0.002 0.000 0.232 282 S C 1.417 176.064 174.600 0.078 0.000 1.025 282 S CA 1.319 59.558 58.200 0.065 0.000 0.993 282 S CB -0.331 62.882 63.200 0.021 0.000 0.808 282 S HN 0.405 nan 8.310 nan 0.000 0.478 283 N N 0.959 119.714 118.700 0.092 0.000 2.336 283 N HA 0.190 4.931 4.740 0.002 0.000 0.189 283 N C -0.469 175.091 175.510 0.083 0.000 1.113 283 N CA 0.162 53.258 53.050 0.076 0.000 0.858 283 N CB 0.574 39.098 38.487 0.062 0.000 0.970 283 N HN 0.298 nan 8.380 nan 0.000 0.471 284 V N 2.032 122.012 119.914 0.110 0.000 2.407 284 V HA 0.151 4.272 4.120 0.002 0.000 0.278 284 V C 0.480 176.630 176.094 0.093 0.000 1.037 284 V CA -0.913 61.439 62.300 0.088 0.000 0.900 284 V CB 1.386 33.256 31.823 0.077 0.000 0.983 284 V HN 0.164 nan 8.190 nan 0.000 0.459 285 S N 6.144 121.893 115.700 0.082 0.000 2.505 285 S HA 0.608 5.079 4.470 0.002 0.000 0.276 285 S C -0.531 174.138 174.600 0.116 0.000 1.274 285 S CA -0.496 57.778 58.200 0.123 0.000 1.053 285 S CB 0.300 63.559 63.200 0.097 0.000 0.919 285 S HN 0.498 nan 8.310 nan 0.000 0.490 286 I N 3.388 124.058 120.570 0.167 0.000 2.378 286 I HA 0.454 4.626 4.170 0.002 0.000 0.291 286 I C -0.425 175.824 176.117 0.220 0.000 0.992 286 I CA -0.784 60.607 61.300 0.152 0.000 1.154 286 I CB 1.357 39.433 38.000 0.127 0.000 1.315 286 I HN 0.579 nan 8.210 nan 0.000 0.448 287 I N 6.591 127.237 120.570 0.127 0.000 2.436 287 I HA 0.300 4.471 4.170 0.002 0.000 0.289 287 I C -0.755 175.368 176.117 0.010 0.000 1.010 287 I CA -0.807 60.566 61.300 0.121 0.000 1.098 287 I CB 2.197 40.224 38.000 0.045 0.000 1.266 287 I HN 0.353 nan 8.210 nan 0.000 0.434 288 L N 7.114 128.398 121.223 0.102 0.000 2.276 288 L HA 0.513 4.855 4.340 0.002 0.000 0.286 288 L C -1.324 175.662 176.870 0.195 0.000 1.061 288 L CA 0.274 55.129 54.840 0.024 0.000 0.807 288 L CB 0.452 42.409 42.059 -0.170 0.000 1.177 288 L HN 0.237 nan 8.230 nan 0.000 0.429 289 F N 6.238 126.152 119.950 -0.060 0.000 2.375 289 F HA 0.389 4.915 4.527 -0.001 0.000 0.361 289 F C -0.164 175.577 175.800 -0.098 0.000 1.117 289 F CA -1.097 56.862 58.000 -0.068 0.000 1.037 289 F CB 1.213 40.150 39.000 -0.104 0.000 1.192 289 F HN 0.285 nan 8.300 nan 0.000 0.452 290 L N 4.463 125.749 121.223 0.104 0.000 2.358 290 L HA 0.210 4.552 4.340 0.002 0.000 0.274 290 L C 0.405 177.366 176.870 0.151 0.000 1.136 290 L CA -0.311 54.590 54.840 0.103 0.000 0.970 290 L CB -0.134 42.052 42.059 0.211 0.000 1.314 290 L HN 0.490 nan 8.230 nan 0.000 0.427 291 N N 2.618 121.382 118.700 0.107 0.000 2.379 291 N HA 0.154 4.895 4.740 0.002 0.000 0.260 291 N C 0.023 175.574 175.510 0.070 0.000 1.254 291 N CA -0.175 52.922 53.050 0.078 0.000 0.958 291 N CB 0.551 39.079 38.487 0.069 0.000 1.208 291 N HN 0.316 nan 8.380 nan 0.000 0.532 292 K N -1.045 119.380 120.400 0.042 0.000 3.125 292 K HA -0.193 4.129 4.320 0.002 0.000 0.268 292 K C 0.316 176.939 176.600 0.039 0.000 1.078 292 K CA 0.721 57.023 56.287 0.025 0.000 0.775 292 K CB -2.126 30.383 32.500 0.016 0.000 1.253 292 K HN 0.621 nan 8.250 nan 0.000 0.486 293 T N 1.106 115.693 114.554 0.054 0.000 2.788 293 T HA -0.189 4.163 4.350 0.002 0.000 0.268 293 T C 1.625 176.339 174.700 0.023 0.000 1.044 293 T CA 1.831 63.964 62.100 0.056 0.000 1.139 293 T CB -0.221 68.694 68.868 0.078 0.000 0.867 293 T HN 0.582 nan 8.240 nan 0.000 0.454 294 D N 1.768 122.175 120.400 0.012 0.000 2.149 294 D HA -0.114 4.527 4.640 0.002 0.000 0.198 294 D C 2.050 178.352 176.300 0.003 0.000 0.990 294 D CA 0.975 54.975 54.000 0.001 0.000 0.839 294 D CB -0.735 40.058 40.800 -0.011 0.000 0.948 294 D HN 0.364 nan 8.370 nan 0.000 0.460 295 L N -0.547 120.677 121.223 0.002 0.000 2.156 295 L HA -0.043 4.298 4.340 0.002 0.000 0.208 295 L C 2.604 179.476 176.870 0.002 0.000 1.095 295 L CA 0.286 55.124 54.840 -0.002 0.000 0.770 295 L CB -0.348 41.702 42.059 -0.015 0.000 0.914 295 L HN 0.059 nan 8.230 nan 0.000 0.439 296 L N 0.340 121.576 121.223 0.022 0.000 2.093 296 L HA -0.187 4.154 4.340 0.002 0.000 0.208 296 L C 2.392 179.290 176.870 0.047 0.000 1.085 296 L CA 1.708 56.581 54.840 0.057 0.000 0.755 296 L CB -0.485 41.623 42.059 0.080 0.000 0.904 296 L HN 0.236 nan 8.230 nan 0.000 0.435 297 E N -0.515 119.697 120.200 0.021 0.000 2.077 297 E HA -0.252 4.100 4.350 0.002 0.000 0.193 297 E C 1.933 178.539 176.600 0.011 0.000 0.989 297 E CA 1.607 58.013 56.400 0.010 0.000 0.800 297 E CB -0.029 29.671 29.700 0.000 0.000 0.746 297 E HN 0.659 nan 8.360 nan 0.000 0.452 298 E N -0.034 120.172 120.200 0.009 0.000 2.158 298 E HA -0.127 4.224 4.350 0.002 0.000 0.191 298 E C 1.943 178.543 176.600 0.000 0.000 0.982 298 E CA 0.603 57.005 56.400 0.005 0.000 0.823 298 E CB 0.077 29.785 29.700 0.012 0.000 0.766 298 E HN 0.093 nan 8.360 nan 0.000 0.468 299 K N 1.194 121.598 120.400 0.007 0.000 2.116 299 K HA -0.089 4.233 4.320 0.002 0.000 0.203 299 K C 2.065 178.704 176.600 0.064 0.000 1.052 299 K CA 1.064 57.354 56.287 0.004 0.000 0.952 299 K CB 0.145 32.615 32.500 -0.051 0.000 0.729 299 K HN 0.090 nan 8.250 nan 0.000 0.446 300 V N -0.647 119.325 119.914 0.097 0.000 3.186 300 V HA -0.158 3.964 4.120 0.002 0.000 0.270 300 V C 1.446 177.527 176.094 -0.021 0.000 1.149 300 V CA 1.326 63.691 62.300 0.108 0.000 1.160 300 V CB -0.682 31.193 31.823 0.088 0.000 0.758 300 V HN 0.302 nan 8.190 nan 0.000 0.516 301 Q N 0.329 120.072 119.800 -0.094 0.000 2.408 301 Q HA 0.166 4.507 4.340 0.002 0.000 0.205 301 Q C 1.887 177.725 176.000 -0.270 0.000 0.919 301 Q CA 1.203 56.851 55.803 -0.259 0.000 0.932 301 Q CB 0.831 29.488 28.738 -0.135 0.000 1.058 301 Q HN 0.817 nan 8.270 nan 0.000 0.517 302 V N -5.127 114.722 119.914 -0.109 0.000 3.548 302 V HA 0.311 4.432 4.120 0.002 0.000 0.279 302 V C 0.352 176.471 176.094 0.041 0.000 1.446 302 V CA -0.387 61.888 62.300 -0.042 0.000 1.023 302 V CB 0.945 32.757 31.823 -0.018 0.000 0.820 302 V HN -0.140 nan 8.190 nan 0.000 0.438 303 V N 0.686 120.658 119.914 0.097 0.000 2.760 303 V HA 0.650 4.771 4.120 0.002 0.000 0.309 303 V C -0.401 175.882 176.094 0.316 0.000 1.077 303 V CA -0.038 62.390 62.300 0.213 0.000 0.910 303 V CB 1.804 33.737 31.823 0.184 0.000 1.008 303 V HN 0.300 nan 8.190 nan 0.000 0.424 304 S N 3.088 118.988 115.700 0.332 0.000 2.442 304 S HA 0.445 4.916 4.470 0.002 0.000 0.297 304 S C 0.892 175.640 174.600 0.247 0.000 1.131 304 S CA -0.535 57.816 58.200 0.252 0.000 1.092 304 S CB 0.914 64.238 63.200 0.206 0.000 0.998 304 S HN 0.756 nan 8.310 nan 0.000 0.478 305 I N 4.720 125.173 120.570 -0.195 0.000 2.614 305 I HA -0.044 4.127 4.170 0.002 0.000 0.258 305 I C 2.292 178.381 176.117 -0.046 0.000 1.189 305 I CA 0.961 61.958 61.300 -0.506 0.000 1.462 305 I CB -0.092 37.044 38.000 -1.440 0.000 1.092 305 I HN 0.612 nan 8.210 nan 0.000 0.442 306 K N 1.112 121.518 120.400 0.010 0.000 2.152 306 K HA -0.228 4.093 4.320 0.002 0.000 0.206 306 K C 1.348 178.006 176.600 0.096 0.000 1.048 306 K CA 1.713 58.088 56.287 0.147 0.000 0.933 306 K CB -0.427 32.197 32.500 0.206 0.000 0.721 306 K HN 0.442 nan 8.250 nan 0.000 0.447 307 D N -0.894 119.558 120.400 0.087 0.000 2.310 307 D HA -0.127 4.514 4.640 0.002 0.000 0.212 307 D C 1.263 177.360 176.300 -0.338 0.000 0.965 307 D CA 0.920 54.844 54.000 -0.127 0.000 0.879 307 D CB 0.017 40.691 40.800 -0.210 0.000 0.921 307 D HN 0.330 nan 8.370 nan 0.000 0.510 308 Y N -1.538 118.814 120.300 0.088 0.000 2.535 308 Y HA 0.227 4.779 4.550 0.003 0.000 0.264 308 Y C 0.304 176.020 175.900 -0.308 0.000 1.087 308 Y CA -0.111 57.982 58.100 -0.012 0.000 1.285 308 Y CB 0.530 39.131 38.460 0.236 0.000 1.200 308 Y HN -0.234 nan 8.280 nan 0.000 0.514 309 F N -0.055 119.990 119.950 0.159 0.000 2.646 309 F HA 0.313 4.841 4.527 0.002 0.000 0.364 309 F C 0.195 176.026 175.800 0.052 0.000 1.137 309 F CA -1.057 57.020 58.000 0.128 0.000 1.085 309 F CB 1.013 40.139 39.000 0.210 0.000 1.331 309 F HN -0.204 nan 8.300 nan 0.000 0.472 310 L N 1.323 122.624 121.223 0.130 0.000 2.081 310 L HA -0.194 4.147 4.340 0.002 0.000 0.212 310 L C 2.023 178.953 176.870 0.100 0.000 1.080 310 L CA 1.717 56.607 54.840 0.083 0.000 0.754 310 L CB -0.701 41.381 42.059 0.039 0.000 0.893 310 L HN 0.529 nan 8.230 nan 0.000 0.433 311 E N -1.037 119.271 120.200 0.180 0.000 2.510 311 E HA -0.177 4.175 4.350 0.002 0.000 0.202 311 E C 0.306 176.988 176.600 0.137 0.000 1.072 311 E CA -0.069 56.449 56.400 0.197 0.000 0.883 311 E CB -0.213 29.679 29.700 0.319 0.000 0.818 311 E HN 0.276 nan 8.360 nan 0.000 0.548 312 F N 2.999 122.782 119.950 -0.277 0.000 2.467 312 F HA 0.023 4.552 4.527 0.003 0.000 0.362 312 F C 0.180 175.824 175.800 -0.260 0.000 1.090 312 F CA -0.739 56.891 58.000 -0.616 0.000 1.202 312 F CB 0.412 38.865 39.000 -0.911 0.000 1.113 312 F HN -0.144 nan 8.300 nan 0.000 0.541 313 E N 5.228 124.960 120.200 -0.780 0.000 2.873 313 E HA 0.628 4.980 4.350 0.002 0.000 0.232 313 E C -0.292 175.843 176.600 -0.775 0.000 1.123 313 E CA -0.781 55.232 56.400 -0.644 0.000 0.809 313 E CB 0.748 30.285 29.700 -0.272 0.000 1.366 313 E HN 0.814 nan 8.360 nan 0.000 0.400 314 G N 1.292 109.413 108.800 -1.132 0.000 2.494 314 G HA2 0.115 4.076 3.960 0.002 0.000 0.308 314 G HA3 0.115 4.076 3.960 0.002 0.000 0.308 314 G C -1.701 172.952 174.900 -0.412 0.000 1.263 314 G CA -0.795 43.906 45.100 -0.665 0.000 0.840 314 G HN 0.249 nan 8.290 nan 0.000 0.479 315 D N 1.239 121.589 120.400 -0.083 0.000 2.365 315 D HA 0.354 4.995 4.640 0.002 0.000 0.237 315 D C -0.721 175.727 176.300 0.247 0.000 1.190 315 D CA -2.132 51.891 54.000 0.038 0.000 0.867 315 D CB 1.733 42.548 40.800 0.026 0.000 1.050 315 D HN 0.026 nan 8.370 nan 0.000 0.491 316 P HA -0.164 nan 4.420 nan 0.000 0.221 316 P C 0.593 178.066 177.300 0.288 0.000 1.145 316 P CA 1.250 64.532 63.100 0.303 0.000 0.795 316 P CB 0.050 31.897 31.700 0.244 0.000 0.775 317 H N -2.118 117.005 119.070 0.089 0.000 2.539 317 H HA 0.151 4.708 4.556 0.002 0.000 0.269 317 H C 0.474 175.831 175.328 0.049 0.000 0.980 317 H CA -0.676 55.409 56.048 0.060 0.000 1.152 317 H CB 0.185 29.978 29.762 0.052 0.000 1.407 317 H HN 0.133 nan 8.280 nan 0.000 0.564 318 C N 2.057 121.462 119.300 0.176 0.000 2.246 318 C HA 0.095 4.557 4.460 0.002 0.000 0.329 318 C C 1.872 176.904 174.990 0.070 0.000 1.221 318 C CA -0.854 58.228 59.018 0.107 0.000 1.697 318 C CB -1.092 26.704 27.740 0.094 0.000 2.312 318 C HN 0.517 nan 8.230 nan 0.000 0.509 319 L N 6.215 127.456 121.223 0.030 0.000 2.013 319 L HA -0.104 4.237 4.340 0.002 0.000 0.212 319 L C 2.653 179.494 176.870 -0.049 0.000 1.073 319 L CA 1.988 56.819 54.840 -0.016 0.000 0.753 319 L CB -0.544 41.492 42.059 -0.038 0.000 0.890 319 L HN 0.744 nan 8.230 nan 0.000 0.432 320 R N -0.420 120.055 120.500 -0.041 0.000 2.096 320 R HA -0.163 4.179 4.340 0.002 0.000 0.235 320 R C 1.891 178.204 176.300 0.022 0.000 1.127 320 R CA 1.659 57.728 56.100 -0.052 0.000 0.968 320 R CB -0.677 29.609 30.300 -0.023 0.000 0.861 320 R HN 0.490 nan 8.270 nan 0.000 0.440 321 D N -0.082 120.367 120.400 0.081 0.000 2.117 321 D HA -0.106 4.535 4.640 0.002 0.000 0.198 321 D C 1.913 178.373 176.300 0.267 0.000 0.982 321 D CA 0.866 54.976 54.000 0.184 0.000 0.828 321 D CB 0.043 40.980 40.800 0.227 0.000 0.967 321 D HN -0.037 nan 8.370 nan 0.000 0.464 322 V N 0.436 120.417 119.914 0.111 0.000 2.453 322 V HA -0.202 3.919 4.120 0.002 0.000 0.247 322 V C 2.276 178.402 176.094 0.053 0.000 1.048 322 V CA 1.401 63.672 62.300 -0.047 0.000 1.049 322 V CB -0.494 31.198 31.823 -0.218 0.000 0.672 322 V HN 0.206 nan 8.190 nan 0.000 0.457 323 Q N -0.005 119.799 119.800 0.007 0.000 2.084 323 Q HA -0.217 4.124 4.340 0.002 0.000 0.202 323 Q C 2.338 178.418 176.000 0.133 0.000 0.978 323 Q CA 1.457 57.263 55.803 0.005 0.000 0.844 323 Q CB -0.204 28.313 28.738 -0.368 0.000 0.898 323 Q HN 0.597 nan 8.270 nan 0.000 0.426 324 K N -0.040 120.439 120.400 0.130 0.000 2.097 324 K HA -0.148 4.173 4.320 0.002 0.000 0.206 324 K C 1.845 178.544 176.600 0.164 0.000 1.049 324 K CA 1.067 57.446 56.287 0.153 0.000 0.933 324 K CB -0.180 32.407 32.500 0.145 0.000 0.717 324 K HN 0.109 nan 8.250 nan 0.000 0.442 325 F N 1.888 121.887 119.950 0.082 0.000 2.146 325 F HA -0.129 4.400 4.527 0.002 0.000 0.298 325 F C 1.696 177.498 175.800 0.004 0.000 1.096 325 F CA 1.212 59.256 58.000 0.073 0.000 1.275 325 F CB -0.194 38.878 39.000 0.120 0.000 1.008 325 F HN -0.124 nan 8.300 nan 0.000 0.480 326 L N -0.668 120.526 121.223 -0.048 0.000 2.046 326 L HA -0.227 4.115 4.340 0.002 0.000 0.208 326 L C 2.394 179.264 176.870 0.001 0.000 1.077 326 L CA 1.142 55.937 54.840 -0.074 0.000 0.747 326 L CB -0.999 41.132 42.059 0.120 0.000 0.896 326 L HN 0.012 nan 8.230 nan 0.000 0.432 327 V N -0.078 119.838 119.914 0.002 0.000 2.343 327 V HA -0.277 3.844 4.120 0.002 0.000 0.247 327 V C 2.378 178.407 176.094 -0.108 0.000 1.051 327 V CA 1.842 64.086 62.300 -0.092 0.000 1.036 327 V CB -0.540 31.146 31.823 -0.228 0.000 0.654 327 V HN 0.461 nan 8.190 nan 0.000 0.451 328 E N -0.703 119.416 120.200 -0.135 0.000 2.085 328 E HA -0.255 4.097 4.350 0.002 0.000 0.194 328 E C 2.289 178.762 176.600 -0.211 0.000 0.994 328 E CA 1.826 58.138 56.400 -0.145 0.000 0.801 328 E CB -0.366 29.257 29.700 -0.129 0.000 0.743 328 E HN 0.617 nan 8.360 nan 0.000 0.453 329 C N 0.130 119.201 119.300 -0.381 0.000 2.413 329 C HA -0.141 4.320 4.460 0.002 0.000 0.276 329 C C 2.365 177.128 174.990 -0.378 0.000 1.236 329 C CA 0.573 59.316 59.018 -0.459 0.000 1.735 329 C CB -1.024 26.293 27.740 -0.706 0.000 2.031 329 C HN 0.346 nan 8.230 nan 0.000 0.474 330 F N 0.625 120.415 119.950 -0.267 0.000 2.206 330 F HA -0.044 4.485 4.527 0.004 0.000 0.298 330 F C 2.625 178.361 175.800 -0.106 0.000 1.090 330 F CA 1.508 59.331 58.000 -0.295 0.000 1.323 330 F CB -0.536 38.092 39.000 -0.619 0.000 1.028 330 F HN 0.103 nan 8.300 nan 0.000 0.492 331 R N 0.578 121.107 120.500 0.048 0.000 2.096 331 R HA -0.116 4.225 4.340 0.002 0.000 0.235 331 R C 2.323 178.655 176.300 0.054 0.000 1.127 331 R CA 1.448 57.584 56.100 0.059 0.000 0.968 331 R CB -0.869 29.427 30.300 -0.007 0.000 0.861 331 R HN 0.347 nan 8.270 nan 0.000 0.440 332 G N 0.406 109.204 108.800 -0.004 0.000 2.559 332 G HA2 -0.159 3.802 3.960 0.002 0.000 0.216 332 G HA3 -0.159 3.802 3.960 0.002 0.000 0.216 332 G C 1.061 175.969 174.900 0.013 0.000 1.126 332 G CA 0.187 45.281 45.100 -0.009 0.000 0.778 332 G HN 0.184 nan 8.290 nan 0.000 0.543 333 K N 0.411 120.846 120.400 0.060 0.000 2.365 333 K HA 0.082 4.404 4.320 0.002 0.000 0.197 333 K C 0.941 177.580 176.600 0.066 0.000 1.042 333 K CA 0.045 56.380 56.287 0.081 0.000 0.987 333 K CB 0.150 32.758 32.500 0.180 0.000 0.779 333 K HN 0.310 nan 8.250 nan 0.000 0.484 334 R N 1.321 121.872 120.500 0.084 0.000 2.347 334 R HA 0.194 4.536 4.340 0.002 0.000 0.304 334 R C 0.049 176.351 176.300 0.004 0.000 1.072 334 R CA -0.066 56.049 56.100 0.024 0.000 0.980 334 R CB 0.525 30.854 30.300 0.048 0.000 0.986 334 R HN -0.097 nan 8.270 nan 0.000 0.448 335 R N 2.949 123.439 120.500 -0.017 0.000 2.825 335 R HA 0.039 4.380 4.340 0.002 0.000 0.261 335 R C -0.635 175.654 176.300 -0.018 0.000 1.341 335 R CA -0.291 55.799 56.100 -0.016 0.000 1.353 335 R CB -0.214 30.072 30.300 -0.023 0.000 1.191 335 R HN 0.752 nan 8.270 nan 0.000 0.590 342 L N 3.894 124.977 121.223 -0.233 0.000 2.288 342 L HA 0.418 4.759 4.340 0.002 0.000 0.283 342 L C -0.979 175.850 176.870 -0.067 0.000 1.072 342 L CA -0.437 54.345 54.840 -0.097 0.000 0.862 342 L CB -0.514 41.554 42.059 0.015 0.000 1.245 342 L HN 0.218 nan 8.230 nan 0.000 0.432 343 Y N 5.101 125.450 120.300 0.082 0.000 2.442 343 Y HA 0.385 4.938 4.550 0.004 0.000 0.330 343 Y C 0.741 176.644 175.900 0.006 0.000 1.129 343 Y CA -0.021 58.083 58.100 0.007 0.000 1.365 343 Y CB 0.164 38.650 38.460 0.042 0.000 1.233 343 Y HN 0.617 nan 8.280 nan 0.000 0.529 344 H N 1.362 120.348 119.070 -0.140 0.000 3.046 344 H HA 0.551 5.109 4.556 0.002 0.000 0.361 344 H C -1.681 173.265 175.328 -0.635 0.000 1.235 344 H CA -0.944 54.947 56.048 -0.261 0.000 1.146 344 H CB 1.708 31.292 29.762 -0.296 0.000 1.859 344 H HN 0.710 nan 8.280 nan 0.000 0.548 345 H N 1.753 120.734 119.070 -0.148 0.000 2.930 345 H HA 0.257 4.816 4.556 0.004 0.000 0.371 345 H C -1.137 173.953 175.328 -0.397 0.000 1.169 345 H CA -0.595 55.260 56.048 -0.321 0.000 1.157 345 H CB 2.112 31.749 29.762 -0.207 0.000 1.789 345 H HN 0.434 nan 8.280 nan 0.000 0.547 346 F N 1.986 122.009 119.950 0.123 0.000 2.371 346 F HA 0.288 4.816 4.527 0.002 0.000 0.363 346 F C 1.007 176.801 175.800 -0.011 0.000 1.122 346 F CA -0.503 57.535 58.000 0.063 0.000 1.129 346 F CB 1.355 40.396 39.000 0.068 0.000 1.173 346 F HN 0.374 nan 8.300 nan 0.000 0.489 347 T N -1.019 113.581 114.554 0.076 0.000 2.926 347 T HA 0.674 5.025 4.350 0.002 0.000 0.289 347 T C -0.441 174.264 174.700 0.007 0.000 1.054 347 T CA -0.817 61.259 62.100 -0.040 0.000 1.015 347 T CB 1.992 70.712 68.868 -0.247 0.000 1.167 347 T HN 0.325 nan 8.240 nan 0.000 0.526 348 T N 1.314 115.858 114.554 -0.017 0.000 3.077 348 T HA 0.574 4.925 4.350 0.002 0.000 0.359 348 T C 1.268 175.951 174.700 -0.027 0.000 1.108 348 T CA -0.154 61.937 62.100 -0.015 0.000 1.170 348 T CB 0.586 69.442 68.868 -0.021 0.000 1.045 348 T HN 0.902 nan 8.240 nan 0.000 0.505 349 A N 2.729 125.548 122.820 -0.001 0.000 2.032 349 A HA -0.071 4.251 4.320 0.002 0.000 0.221 349 A C 1.963 179.514 177.584 -0.055 0.000 1.165 349 A CA 1.507 53.559 52.037 0.024 0.000 0.645 349 A CB -0.753 18.296 19.000 0.082 0.000 0.807 349 A HN 0.931 nan 8.150 nan 0.000 0.453 350 I N -3.604 116.913 120.570 -0.089 0.000 3.428 350 I HA 0.095 4.266 4.170 0.002 0.000 0.286 350 I C 0.533 176.564 176.117 -0.143 0.000 1.287 350 I CA 0.201 61.413 61.300 -0.146 0.000 1.396 350 I CB -0.167 37.719 38.000 -0.191 0.000 1.062 350 I HN 0.138 nan 8.210 nan 0.000 0.471 351 N N 2.023 120.658 118.700 -0.108 0.000 2.500 351 N HA 0.134 4.876 4.740 0.002 0.000 0.236 351 N C 0.681 176.127 175.510 -0.107 0.000 1.022 351 N CA 0.058 53.049 53.050 -0.098 0.000 0.935 351 N CB 1.232 39.677 38.487 -0.070 0.000 1.147 351 N HN 0.057 nan 8.380 nan 0.000 0.512 352 T N 2.246 116.725 114.554 -0.124 0.000 2.699 352 T HA -0.131 4.220 4.350 0.002 0.000 0.268 352 T C 1.278 175.904 174.700 -0.123 0.000 1.036 352 T CA 1.224 63.237 62.100 -0.144 0.000 1.147 352 T CB 0.157 68.939 68.868 -0.145 0.000 0.862 352 T HN 0.520 nan 8.240 nan 0.000 0.446 353 E N 1.189 121.333 120.200 -0.093 0.000 2.110 353 E HA -0.094 4.257 4.350 0.002 0.000 0.193 353 E C 2.179 178.743 176.600 -0.061 0.000 0.988 353 E CA 0.553 56.909 56.400 -0.072 0.000 0.804 353 E CB -0.603 29.065 29.700 -0.053 0.000 0.745 353 E HN 0.550 nan 8.360 nan 0.000 0.458 354 N N 0.816 119.480 118.700 -0.060 0.000 2.084 354 N HA -0.136 4.605 4.740 0.002 0.000 0.190 354 N C 1.694 177.168 175.510 -0.061 0.000 1.030 354 N CA 0.913 53.934 53.050 -0.049 0.000 0.849 354 N CB 0.115 38.576 38.487 -0.043 0.000 1.012 354 N HN 0.036 nan 8.380 nan 0.000 0.423 355 I N 1.665 122.189 120.570 -0.076 0.000 2.394 355 I HA -0.148 4.024 4.170 0.002 0.000 0.251 355 I C 2.607 178.696 176.117 -0.046 0.000 1.136 355 I CA 0.698 61.959 61.300 -0.066 0.000 1.425 355 I CB -1.259 36.654 38.000 -0.146 0.000 1.079 355 I HN 0.259 nan 8.210 nan 0.000 0.425 356 R N 1.467 121.916 120.500 -0.085 0.000 2.083 356 R HA -0.203 4.138 4.340 0.002 0.000 0.237 356 R C 2.396 178.703 176.300 0.012 0.000 1.137 356 R CA 1.887 57.949 56.100 -0.063 0.000 0.951 356 R CB -0.199 30.042 30.300 -0.097 0.000 0.851 356 R HN 0.391 nan 8.270 nan 0.000 0.434 357 L N -1.524 119.692 121.223 -0.011 0.000 2.179 357 L HA 0.049 4.390 4.340 0.002 0.000 0.208 357 L C 2.056 178.911 176.870 -0.025 0.000 1.096 357 L CA 1.014 55.850 54.840 -0.006 0.000 0.779 357 L CB -0.752 41.301 42.059 -0.010 0.000 0.922 357 L HN -0.133 nan 8.230 nan 0.000 0.443 358 V N -0.409 119.472 119.914 -0.055 0.000 2.307 358 V HA -0.223 3.898 4.120 0.002 0.000 0.245 358 V C 2.432 178.481 176.094 -0.074 0.000 1.045 358 V CA 1.935 64.124 62.300 -0.185 0.000 1.024 358 V CB -0.767 30.875 31.823 -0.302 0.000 0.651 358 V HN 0.473 nan 8.190 nan 0.000 0.449 359 F N 1.247 121.177 119.950 -0.034 0.000 2.365 359 F HA -0.098 4.433 4.527 0.006 0.000 0.300 359 F C 2.372 178.203 175.800 0.052 0.000 1.090 359 F CA 1.447 59.502 58.000 0.092 0.000 1.408 359 F CB -0.249 38.839 39.000 0.147 0.000 1.060 359 F HN 0.028 nan 8.300 nan 0.000 0.534 360 R N 0.974 121.474 120.500 0.001 0.000 2.066 360 R HA -0.134 4.207 4.340 0.002 0.000 0.232 360 R C 1.861 178.096 176.300 -0.107 0.000 1.131 360 R CA 2.240 58.305 56.100 -0.058 0.000 0.955 360 R CB -1.098 29.205 30.300 0.005 0.000 0.851 360 R HN 0.175 nan 8.270 nan 0.000 0.432 361 D N -0.395 119.952 120.400 -0.089 0.000 2.117 361 D HA -0.107 4.534 4.640 0.002 0.000 0.198 361 D C 1.942 178.192 176.300 -0.084 0.000 0.982 361 D CA 1.441 55.408 54.000 -0.054 0.000 0.828 361 D CB -0.173 40.627 40.800 -0.001 0.000 0.967 361 D HN 0.106 nan 8.370 nan 0.000 0.464 362 V N 1.514 121.339 119.914 -0.149 0.000 2.287 362 V HA -0.259 3.862 4.120 0.002 0.000 0.248 362 V C 2.536 178.498 176.094 -0.221 0.000 1.053 362 V CA 1.711 63.943 62.300 -0.114 0.000 1.027 362 V CB -0.479 31.358 31.823 0.022 0.000 0.646 362 V HN 0.197 nan 8.190 nan 0.000 0.447 363 K N 0.049 120.196 120.400 -0.423 0.000 2.020 363 K HA -0.273 4.048 4.320 0.002 0.000 0.212 363 K C 1.876 178.394 176.600 -0.137 0.000 1.050 363 K CA 2.263 58.354 56.287 -0.327 0.000 0.929 363 K CB -0.384 31.868 32.500 -0.413 0.000 0.714 363 K HN 0.468 nan 8.250 nan 0.000 0.443 364 D N 0.026 120.370 120.400 -0.093 0.000 2.149 364 D HA -0.126 4.516 4.640 0.002 0.000 0.198 364 D C 1.862 178.201 176.300 0.066 0.000 0.990 364 D CA 1.497 55.509 54.000 0.020 0.000 0.839 364 D CB -0.409 40.439 40.800 0.080 0.000 0.948 364 D HN 0.339 nan 8.370 nan 0.000 0.460 365 T N 1.181 115.709 114.554 -0.043 0.000 2.737 365 T HA -0.046 4.305 4.350 0.002 0.000 0.265 365 T C 2.270 176.889 174.700 -0.134 0.000 1.038 365 T CA 0.528 62.542 62.100 -0.143 0.000 1.144 365 T CB -0.117 68.532 68.868 -0.365 0.000 0.866 365 T HN 0.153 nan 8.240 nan 0.000 0.434 366 I N 0.821 121.318 120.570 -0.121 0.000 2.202 366 I HA -0.080 4.091 4.170 0.002 0.000 0.242 366 I C 1.982 178.046 176.117 -0.089 0.000 1.091 366 I CA 1.195 62.443 61.300 -0.086 0.000 1.368 366 I CB -0.377 37.596 38.000 -0.045 0.000 1.058 366 I HN 0.174 nan 8.210 nan 0.000 0.410 367 L N 0.131 121.277 121.223 -0.129 0.000 2.633 367 L HA -0.137 4.204 4.340 0.002 0.000 0.235 367 L C 1.705 178.375 176.870 -0.333 0.000 1.163 367 L CA 0.620 55.324 54.840 -0.227 0.000 0.859 367 L CB -0.579 41.319 42.059 -0.268 0.000 0.973 367 L HN 0.417 nan 8.230 nan 0.000 0.451 368 H N -1.932 117.111 119.070 -0.044 0.000 2.986 368 H HA 0.216 4.774 4.556 0.004 0.000 0.267 368 H C 0.103 175.425 175.328 -0.009 0.000 1.072 368 H CA -0.256 55.777 56.048 -0.024 0.000 1.202 368 H CB 0.647 30.397 29.762 -0.020 0.000 1.535 368 H HN 0.229 nan 8.280 nan 0.000 0.522 369 D N 0.000 120.443 120.400 0.072 0.000 6.856 369 D HA 0.000 4.641 4.640 0.002 0.000 0.175 369 D CA 0.000 54.041 54.000 0.068 0.000 0.868 369 D CB 0.000 40.835 40.800 0.058 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683