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 4cyh_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.122 176.094 0.046 0.000 1.182 2 V CA 0.000 62.321 62.300 0.035 0.000 1.235 2 V CB 0.000 31.844 31.823 0.035 0.000 1.184 3 N N 2.571 121.307 118.700 0.060 0.000 2.492 3 N HA 0.338 nan 4.740 nan 0.000 0.262 3 N C -2.001 173.537 175.510 0.047 0.000 1.202 3 N CA -1.049 52.043 53.050 0.070 0.000 0.926 3 N CB 0.340 38.891 38.487 0.106 0.000 1.078 3 N HN 0.039 8.457 8.380 0.064 0.000 0.454 4 P HA -0.053 nan 4.420 nan 0.000 0.269 4 P C -1.248 176.075 177.300 0.038 0.000 1.215 4 P CA -0.296 62.830 63.100 0.043 0.000 0.780 4 P CB 0.769 32.500 31.700 0.051 0.000 0.898 5 T N 0.814 115.401 114.554 0.055 0.000 2.807 5 T HA 0.574 nan 4.350 nan 0.000 0.279 5 T C -1.185 173.583 174.700 0.114 0.000 0.993 5 T CA -0.483 61.656 62.100 0.064 0.000 0.970 5 T CB 1.930 70.828 68.868 0.051 0.000 0.950 5 T HN -0.197 7.957 8.240 0.059 0.121 0.441 6 V N -0.320 119.685 119.914 0.153 0.000 3.046 6 V HA 1.204 nan 4.120 nan 0.000 0.316 6 V C -2.175 174.035 176.094 0.194 0.000 1.104 6 V CA -3.504 58.892 62.300 0.161 0.000 1.006 6 V CB 2.890 34.806 31.823 0.154 0.000 1.058 6 V HN 0.384 8.670 8.190 0.160 0.000 0.440 7 F N -3.032 116.999 119.950 0.135 0.000 2.603 7 F HA 1.014 nan 4.527 nan 0.000 0.317 7 F C -2.407 173.581 175.800 0.314 0.000 1.066 7 F CA -3.299 54.748 58.000 0.077 0.000 0.941 7 F CB 3.343 42.369 39.000 0.042 0.000 1.291 7 F HN 0.267 8.367 8.300 -0.333 0.000 0.472 8 F N -1.795 118.298 119.950 0.238 0.000 2.540 8 F HA 0.524 nan 4.527 nan 0.000 0.317 8 F C -1.497 174.483 175.800 0.300 0.000 1.104 8 F CA -2.972 55.148 58.000 0.200 0.000 0.913 8 F CB 3.234 42.408 39.000 0.291 0.000 1.170 8 F HN 0.717 9.222 8.300 0.340 0.000 0.450 9 D N 3.127 123.811 120.400 0.474 0.000 2.303 9 D HA 0.613 nan 4.640 nan 0.000 0.236 9 D C -1.276 175.164 176.300 0.233 0.000 1.068 9 D CA -0.476 53.719 54.000 0.326 0.000 0.830 9 D CB 1.915 42.896 40.800 0.302 0.000 1.109 9 D HN 0.701 9.205 8.370 0.389 0.099 0.496 10 I N 2.985 123.670 120.570 0.191 0.000 2.428 10 I HA 0.632 nan 4.170 nan 0.000 0.296 10 I C -1.664 174.503 176.117 0.084 0.000 0.985 10 I CA -2.042 59.344 61.300 0.144 0.000 1.260 10 I CB 0.997 39.069 38.000 0.120 0.000 1.389 10 I HN 0.788 9.105 8.210 0.179 0.000 0.484 11 A N 6.182 129.037 122.820 0.058 0.000 2.386 11 A HA 0.746 nan 4.320 nan 0.000 0.311 11 A C -2.209 175.356 177.584 -0.032 0.000 1.068 11 A CA -1.614 50.433 52.037 0.018 0.000 0.743 11 A CB 3.366 22.378 19.000 0.021 0.000 1.258 11 A HN 0.337 8.532 8.150 0.074 0.000 0.429 12 V N 1.738 121.598 119.914 -0.089 0.000 2.378 12 V HA 0.333 nan 4.120 nan 0.000 0.288 12 V C -0.534 175.463 176.094 -0.162 0.000 1.016 12 V CA -1.183 60.985 62.300 -0.220 0.000 0.840 12 V CB 0.831 32.425 31.823 -0.382 0.000 0.994 12 V HN 0.587 8.739 8.190 -0.064 0.000 0.431 13 D N 9.426 129.746 120.400 -0.134 0.000 2.686 13 D HA -0.391 nan 4.640 nan 0.000 0.235 13 D C 0.322 176.594 176.300 -0.047 0.000 1.160 13 D CA 1.383 55.335 54.000 -0.080 0.000 0.645 13 D CB -1.436 39.315 40.800 -0.082 0.000 1.039 13 D HN 0.922 9.204 8.370 -0.146 0.000 0.423 14 G N -4.647 104.133 108.800 -0.033 0.000 2.347 14 G HA2 -0.541 nan 3.960 nan 0.000 0.247 14 G HA3 -0.541 nan 3.960 nan 0.000 0.247 14 G C -0.154 174.741 174.900 -0.010 0.000 1.037 14 G CA 0.117 45.208 45.100 -0.015 0.000 0.622 14 G HN 0.329 8.598 8.290 -0.034 0.000 0.521 15 E N 2.953 123.142 120.200 -0.018 0.000 2.290 15 E HA 0.269 nan 4.350 nan 0.000 0.277 15 E C -1.939 174.662 176.600 0.001 0.000 1.035 15 E CA -2.603 53.792 56.400 -0.007 0.000 0.873 15 E CB 0.232 29.927 29.700 -0.009 0.000 1.029 15 E HN -0.536 7.711 8.360 -0.033 0.093 0.419 16 P HA -0.064 nan 4.420 nan 0.000 0.265 16 P C -1.548 175.769 177.300 0.029 0.000 1.193 16 P CA 0.691 63.807 63.100 0.025 0.000 0.765 16 P CB 0.555 32.271 31.700 0.027 0.000 0.823 17 L N 4.101 125.347 121.223 0.039 0.000 2.488 17 L HA 0.438 nan 4.340 nan 0.000 0.186 17 L C -0.431 176.467 176.870 0.046 0.000 1.124 17 L CA -0.148 54.721 54.840 0.049 0.000 0.838 17 L CB 1.796 43.889 42.059 0.057 0.000 1.107 17 L HN 0.542 8.798 8.230 0.044 0.000 0.494 18 G N -4.015 104.818 108.800 0.054 0.000 2.321 18 G HA2 -0.061 nan 3.960 nan 0.000 0.296 18 G HA3 -0.061 nan 3.960 nan 0.000 0.296 18 G C -3.462 171.480 174.900 0.069 0.000 1.287 18 G CA -0.094 45.032 45.100 0.044 0.000 0.846 18 G HN -0.922 7.408 8.290 0.067 0.000 0.508 19 R N -0.666 119.861 120.500 0.046 0.000 2.445 19 R HA 0.837 nan 4.340 nan 0.000 0.308 19 R C -1.239 175.062 176.300 0.001 0.000 0.961 19 R CA -0.965 55.177 56.100 0.070 0.000 0.862 19 R CB 2.223 32.539 30.300 0.027 0.000 1.144 19 R HN 0.108 8.388 8.270 0.017 0.000 0.447 20 V N 7.382 127.284 119.914 -0.020 0.000 2.448 20 V HA 0.480 nan 4.120 nan 0.000 0.295 20 V C -1.588 174.224 176.094 -0.469 0.000 1.025 20 V CA -1.258 60.874 62.300 -0.279 0.000 0.859 20 V CB 1.872 33.497 31.823 -0.330 0.000 0.988 20 V HN 0.751 9.004 8.190 0.106 0.000 0.431 21 S N 4.667 120.057 115.700 -0.517 0.000 2.621 21 S HA 0.986 nan 4.470 nan 0.000 0.302 21 S C -1.097 173.056 174.600 -0.745 0.000 1.093 21 S CA -2.294 55.647 58.200 -0.432 0.000 1.017 21 S CB 2.509 65.630 63.200 -0.133 0.000 1.077 21 S HN 0.406 8.450 8.310 -0.444 0.000 0.517 22 F N -1.390 118.462 119.950 -0.164 0.000 2.565 22 F HA 0.576 nan 4.527 nan 0.000 0.313 22 F C -1.478 174.180 175.800 -0.236 0.000 1.091 22 F CA -1.167 56.678 58.000 -0.258 0.000 0.915 22 F CB 4.071 42.841 39.000 -0.382 0.000 1.208 22 F HN 0.804 9.090 8.300 -0.025 0.000 0.453 23 E N 2.086 122.212 120.200 -0.124 0.000 2.227 23 E HA 0.563 nan 4.350 nan 0.000 0.282 23 E C -1.481 174.837 176.600 -0.469 0.000 1.015 23 E CA -1.431 54.847 56.400 -0.204 0.000 0.823 23 E CB 2.317 31.916 29.700 -0.168 0.000 1.081 23 E HN 0.710 8.976 8.360 -0.155 0.000 0.396 24 L N 5.265 126.290 121.223 -0.330 0.000 2.296 24 L HA 0.403 nan 4.340 nan 0.000 0.286 24 L C -0.039 176.684 176.870 -0.245 0.000 1.023 24 L CA -1.540 53.090 54.840 -0.350 0.000 0.812 24 L CB 1.623 43.649 42.059 -0.055 0.000 1.223 24 L HN 0.072 8.206 8.230 -0.159 0.000 0.421 25 F N 3.832 123.798 119.950 0.027 0.000 2.659 25 F HA 0.108 nan 4.527 nan 0.000 0.360 25 F C -0.109 175.720 175.800 0.047 0.000 1.218 25 F CA -2.326 55.689 58.000 0.025 0.000 1.317 25 F CB -2.812 36.192 39.000 0.006 0.000 1.697 25 F HN 1.068 8.996 8.300 -0.436 0.110 0.637 26 A N 4.048 126.979 122.820 0.185 0.000 2.067 26 A HA -0.304 nan 4.320 nan 0.000 0.219 26 A C 0.809 178.462 177.584 0.115 0.000 1.158 26 A CA 2.588 54.703 52.037 0.130 0.000 0.661 26 A CB -0.712 18.343 19.000 0.092 0.000 0.801 26 A HN 0.043 8.323 8.150 0.153 -0.038 0.452 27 D N -2.382 118.093 120.400 0.125 0.000 2.219 27 D HA -0.184 nan 4.640 nan 0.000 0.205 27 D C 1.275 177.613 176.300 0.064 0.000 0.970 27 D CA 1.812 55.860 54.000 0.080 0.000 0.851 27 D CB -0.209 40.632 40.800 0.069 0.000 0.943 27 D HN -0.353 8.322 8.370 0.159 -0.209 0.488 28 K N -3.253 117.201 120.400 0.089 0.000 2.350 28 K HA 0.183 nan 4.320 nan 0.000 0.196 28 K C 0.162 176.802 176.600 0.067 0.000 1.084 28 K CA 0.837 57.155 56.287 0.052 0.000 0.967 28 K CB 3.023 35.526 32.500 0.005 0.000 0.950 28 K HN -0.593 7.612 8.250 0.155 0.137 0.512 29 V N -3.244 116.738 119.914 0.114 0.000 2.405 29 V HA 0.574 nan 4.120 nan 0.000 0.253 29 V C -2.308 173.844 176.094 0.097 0.000 0.963 29 V CA -3.549 58.809 62.300 0.096 0.000 1.003 29 V CB -1.442 30.459 31.823 0.130 0.000 1.251 29 V HN 0.009 8.296 8.190 0.163 0.000 0.520 30 P HA -0.230 nan 4.420 nan 0.000 0.215 30 P C 1.206 178.542 177.300 0.061 0.000 1.153 30 P CA 3.042 66.181 63.100 0.064 0.000 0.853 30 P CB 0.234 31.960 31.700 0.043 0.000 0.788 31 K N -2.526 117.897 120.400 0.037 0.000 2.103 31 K HA -0.207 nan 4.320 nan 0.000 0.204 31 K C 2.349 179.003 176.600 0.090 0.000 1.052 31 K CA 3.427 59.721 56.287 0.012 0.000 0.945 31 K CB 0.071 32.493 32.500 -0.131 0.000 0.722 31 K HN -0.126 8.610 8.250 0.028 -0.469 0.443 32 T N 1.521 116.150 114.554 0.124 0.000 2.812 32 T HA -0.140 nan 4.350 nan 0.000 0.264 32 T C 1.723 176.395 174.700 -0.046 0.000 1.042 32 T CA 4.387 66.555 62.100 0.114 0.000 1.140 32 T CB -0.293 68.578 68.868 0.005 0.000 0.870 32 T HN -0.203 8.403 8.240 0.104 -0.304 0.445 33 A N 0.639 123.485 122.820 0.043 0.000 1.968 33 A HA -0.123 nan 4.320 nan 0.000 0.217 33 A C 1.582 179.237 177.584 0.117 0.000 1.169 33 A CA 3.091 55.201 52.037 0.121 0.000 0.638 33 A CB -0.678 18.418 19.000 0.161 0.000 0.812 33 A HN 0.214 8.412 8.150 0.080 0.000 0.446 34 E N -1.001 119.246 120.200 0.077 0.000 2.107 34 E HA -0.318 nan 4.350 nan 0.000 0.191 34 E C 1.826 178.403 176.600 -0.038 0.000 0.982 34 E CA 2.436 58.856 56.400 0.034 0.000 0.809 34 E CB -0.181 29.545 29.700 0.044 0.000 0.756 34 E HN -0.113 8.297 8.360 0.083 0.000 0.459 35 N N 0.360 119.024 118.700 -0.061 0.000 2.069 35 N HA -0.321 nan 4.740 nan 0.000 0.191 35 N C 1.896 177.371 175.510 -0.057 0.000 1.031 35 N CA 3.266 56.200 53.050 -0.194 0.000 0.852 35 N CB -0.064 38.314 38.487 -0.181 0.000 1.018 35 N HN -0.657 7.734 8.380 0.019 0.000 0.423 36 F N 0.793 120.698 119.950 -0.075 0.000 2.102 36 F HA -0.316 nan 4.527 nan 0.000 0.298 36 F C 1.577 177.372 175.800 -0.007 0.000 1.105 36 F CA 3.549 61.577 58.000 0.045 0.000 1.239 36 F CB 0.323 39.432 39.000 0.181 0.000 0.991 36 F HN -0.521 7.885 8.300 0.177 0.000 0.474 37 R N -0.534 120.067 120.500 0.168 0.000 2.083 37 R HA -0.518 nan 4.340 nan 0.000 0.237 37 R C 1.994 178.219 176.300 -0.126 0.000 1.137 37 R CA 3.659 59.784 56.100 0.041 0.000 0.951 37 R CB -0.087 30.243 30.300 0.050 0.000 0.851 37 R HN 0.116 8.522 8.270 0.227 0.000 0.434 38 A N -1.964 120.742 122.820 -0.190 0.000 2.014 38 A HA -0.142 nan 4.320 nan 0.000 0.218 38 A C 2.579 179.900 177.584 -0.438 0.000 1.163 38 A CA 2.742 54.604 52.037 -0.292 0.000 0.652 38 A CB -0.708 18.100 19.000 -0.321 0.000 0.808 38 A HN 0.162 8.221 8.150 -0.152 0.000 0.449 39 L N -2.619 118.287 121.223 -0.529 0.000 2.240 39 L HA -0.334 nan 4.340 nan 0.000 0.211 39 L C 2.076 178.502 176.870 -0.740 0.000 1.106 39 L CA 2.642 56.990 54.840 -0.819 0.000 0.793 39 L CB -0.241 41.111 42.059 -1.179 0.000 0.927 39 L HN -0.225 7.657 8.230 -0.434 0.088 0.446 40 S N -0.669 114.744 115.700 -0.478 0.000 2.414 40 S HA -0.312 nan 4.470 nan 0.000 0.227 40 S C 1.081 175.535 174.600 -0.244 0.000 1.022 40 S CA 3.537 61.592 58.200 -0.243 0.000 0.958 40 S CB 0.283 63.402 63.200 -0.135 0.000 0.797 40 S HN 0.003 8.036 8.310 -0.463 0.000 0.493 41 T N -6.957 107.453 114.554 -0.240 0.000 3.014 41 T HA 0.095 nan 4.350 nan 0.000 0.263 41 T C 1.617 176.175 174.700 -0.237 0.000 1.078 41 T CA 0.420 62.402 62.100 -0.196 0.000 1.135 41 T CB 0.607 69.384 68.868 -0.152 0.000 0.895 41 T HN -0.523 7.570 8.240 -0.245 0.000 0.480 42 G N 3.197 111.794 108.800 -0.338 0.000 2.159 42 G HA2 -0.380 nan 3.960 nan 0.000 0.256 42 G HA3 -0.380 nan 3.960 nan 0.000 0.256 42 G C 0.571 175.255 174.900 -0.359 0.000 0.977 42 G CA 0.389 45.258 45.100 -0.386 0.000 0.652 42 G HN -0.158 7.899 8.290 -0.388 0.000 0.531 43 E N 0.451 120.466 120.200 -0.308 0.000 2.333 43 E HA -0.206 nan 4.350 nan 0.000 0.198 43 E C 0.751 177.180 176.600 -0.285 0.000 1.007 43 E CA 2.036 58.289 56.400 -0.246 0.000 0.845 43 E CB -0.396 29.190 29.700 -0.190 0.000 0.766 43 E HN -0.313 7.825 8.360 -0.300 0.042 0.507 44 K N -2.725 117.412 120.400 -0.439 0.000 2.417 44 K HA 0.072 nan 4.320 nan 0.000 0.196 44 K C 0.362 176.740 176.600 -0.370 0.000 1.023 44 K CA -1.064 54.984 56.287 -0.398 0.000 1.122 44 K CB -0.358 31.851 32.500 -0.484 0.000 0.850 44 K HN -0.407 7.462 8.250 -0.583 0.031 0.521 45 G N -0.373 108.207 108.800 -0.366 0.000 2.218 45 G HA2 -0.338 nan 3.960 nan 0.000 0.216 45 G HA3 -0.338 nan 3.960 nan 0.000 0.216 45 G C -1.293 173.537 174.900 -0.117 0.000 0.994 45 G CA 0.219 45.225 45.100 -0.156 0.000 0.637 45 G HN 0.174 8.048 8.290 -0.396 0.178 0.505 46 F N -4.329 115.478 119.950 -0.237 0.000 2.711 46 F HA 0.514 nan 4.527 nan 0.000 0.313 46 F C -2.187 173.233 175.800 -0.633 0.000 1.141 46 F CA -2.601 55.180 58.000 -0.364 0.000 0.941 46 F CB 1.541 40.394 39.000 -0.245 0.000 1.349 46 F HN -0.979 6.643 8.300 -1.130 0.000 0.464 47 G N -1.911 106.316 108.800 -0.955 0.000 2.344 47 G HA2 -0.128 nan 3.960 nan 0.000 0.282 47 G HA3 -0.128 nan 3.960 nan 0.000 0.282 47 G C -1.513 172.880 174.900 -0.844 0.000 1.281 47 G CA 0.188 44.637 45.100 -1.086 0.000 0.877 47 G HN -0.499 7.196 8.290 -0.991 0.000 0.494 48 Y N -2.242 117.789 120.300 -0.448 0.000 2.544 48 Y HA -0.100 nan 4.550 nan 0.000 0.286 48 Y C -0.015 175.733 175.900 -0.253 0.000 1.141 48 Y CA -0.483 57.441 58.100 -0.294 0.000 1.299 48 Y CB 0.906 39.152 38.460 -0.357 0.000 1.030 48 Y HN 0.104 8.040 8.280 -0.572 0.000 0.543 49 K N 0.018 120.358 120.400 -0.100 0.000 2.416 49 K HA -0.306 nan 4.320 nan 0.000 0.283 49 K C 0.773 177.349 176.600 -0.040 0.000 1.037 49 K CA 1.667 57.904 56.287 -0.084 0.000 0.995 49 K CB -0.219 32.226 32.500 -0.092 0.000 0.938 49 K HN -0.488 7.660 8.250 -0.170 0.000 0.475 50 G N 6.532 115.320 108.800 -0.020 0.000 2.217 50 G HA2 -0.263 nan 3.960 nan 0.000 0.246 50 G HA3 -0.263 nan 3.960 nan 0.000 0.246 50 G C -0.450 174.470 174.900 0.032 0.000 0.990 50 G CA -0.035 45.068 45.100 0.005 0.000 0.627 50 G HN 0.918 9.188 8.290 -0.033 0.000 0.522 51 S N 0.717 116.451 115.700 0.056 0.000 2.669 51 S HA 0.289 nan 4.470 nan 0.000 0.270 51 S C -0.728 173.908 174.600 0.059 0.000 1.225 51 S CA -1.011 57.258 58.200 0.114 0.000 0.991 51 S CB 2.243 65.569 63.200 0.210 0.000 0.987 51 S HN -0.355 7.911 8.310 0.029 0.061 0.552 52 C N -2.988 116.365 119.300 0.087 0.000 2.470 52 C HA 0.927 nan 4.460 nan 0.000 0.341 52 C C -0.536 174.472 174.990 0.029 0.000 1.190 52 C CA -3.087 55.995 59.018 0.106 0.000 1.904 52 C CB 2.932 30.748 27.740 0.128 0.000 2.354 52 C HN 0.298 8.611 8.230 0.139 0.000 0.509 53 F N 1.609 121.598 119.950 0.065 0.000 2.444 53 F HA 0.114 nan 4.527 nan 0.000 0.360 53 F C 0.423 176.227 175.800 0.006 0.000 1.106 53 F CA 0.164 58.170 58.000 0.010 0.000 1.170 53 F CB 0.289 39.304 39.000 0.026 0.000 1.113 53 F HN 0.191 8.754 8.300 0.440 0.000 0.521 54 H N 2.768 121.870 119.070 0.055 0.000 2.595 54 H HA 0.159 nan 4.556 nan 0.000 0.265 54 H C -0.442 174.931 175.328 0.075 0.000 0.953 54 H CA -0.219 55.866 56.048 0.062 0.000 1.197 54 H CB 1.556 31.324 29.762 0.011 0.000 1.438 54 H HN -0.001 8.046 8.280 -0.389 0.000 0.531 55 R N -0.136 120.166 120.500 -0.329 0.000 2.507 55 R HA 0.347 nan 4.340 nan 0.000 0.298 55 R C -2.665 173.602 176.300 -0.055 0.000 1.087 55 R CA -0.454 55.563 56.100 -0.138 0.000 0.917 55 R CB 2.375 32.553 30.300 -0.203 0.000 1.173 55 R HN -0.837 7.181 8.270 -0.421 0.000 0.472 56 I N 7.381 127.972 120.570 0.035 0.000 2.439 56 I HA 0.554 nan 4.170 nan 0.000 0.285 56 I C -1.905 174.254 176.117 0.070 0.000 1.021 56 I CA -0.812 60.522 61.300 0.057 0.000 1.091 56 I CB 3.301 41.357 38.000 0.092 0.000 1.242 56 I HN 0.633 8.783 8.210 0.056 0.094 0.439 57 I N 6.851 127.468 120.570 0.077 0.000 2.354 57 I HA 0.370 nan 4.170 nan 0.000 0.286 57 I C -2.352 173.857 176.117 0.154 0.000 1.007 57 I CA -3.458 57.928 61.300 0.143 0.000 1.167 57 I CB 1.809 39.970 38.000 0.268 0.000 1.320 57 I HN 0.738 8.970 8.210 0.037 0.000 0.458 58 P HA -0.196 nan 4.420 nan 0.000 0.262 58 P C -0.272 177.109 177.300 0.135 0.000 1.182 58 P CA 1.363 64.520 63.100 0.095 0.000 0.761 58 P CB -0.196 31.536 31.700 0.053 0.000 0.795 59 G N 3.293 112.176 108.800 0.138 0.000 2.176 59 G HA2 -0.409 nan 3.960 nan 0.000 0.253 59 G HA3 -0.409 nan 3.960 nan 0.000 0.253 59 G C -1.193 173.876 174.900 0.282 0.000 0.979 59 G CA 0.434 45.632 45.100 0.163 0.000 0.641 59 G HN 0.760 9.496 8.290 0.110 -0.380 0.530 60 F N 1.169 121.174 119.950 0.093 0.000 2.182 60 F HA 0.541 nan 4.527 nan 0.000 0.254 60 F C -2.306 173.557 175.800 0.104 0.000 0.972 60 F CA -0.096 57.975 58.000 0.118 0.000 1.182 60 F CB 2.218 41.291 39.000 0.121 0.000 1.382 60 F HN -0.415 7.997 8.300 0.286 0.060 0.718 61 M N -7.509 111.985 119.600 -0.177 0.000 2.895 61 M HA 0.381 nan 4.480 nan 0.000 0.271 61 M C -2.789 173.468 176.300 -0.071 0.000 1.174 61 M CA -0.778 54.401 55.300 -0.202 0.000 0.816 61 M CB 3.296 35.595 32.600 -0.502 0.000 1.647 61 M HN -0.323 7.953 8.290 -0.022 0.000 0.506 62 C N -0.143 119.196 119.300 0.065 0.000 2.319 62 C HA 0.719 nan 4.460 nan 0.000 0.323 62 C C -1.533 173.610 174.990 0.255 0.000 1.277 62 C CA -0.805 58.307 59.018 0.156 0.000 1.517 62 C CB 0.600 28.427 27.740 0.145 0.000 2.206 62 C HN 0.435 8.741 8.230 0.127 0.000 0.486 63 Q N 5.274 125.140 119.800 0.110 0.000 2.337 63 Q HA 0.813 nan 4.340 nan 0.000 0.266 63 Q C -1.664 174.043 176.000 -0.488 0.000 1.023 63 Q CA -1.546 54.160 55.803 -0.161 0.000 0.829 63 Q CB 3.834 32.410 28.738 -0.271 0.000 1.306 63 Q HN 0.788 9.091 8.270 0.056 0.000 0.449 64 G N 1.133 109.344 108.800 -0.982 0.000 2.846 64 G HA2 0.684 nan 3.960 nan 0.000 0.299 64 G HA3 0.684 nan 3.960 nan 0.000 0.299 64 G C -2.020 172.330 174.900 -0.915 0.000 1.242 64 G CA -0.594 43.875 45.100 -1.052 0.000 0.800 64 G HN 0.237 7.770 8.290 -1.262 0.000 0.538 65 G N -2.579 105.933 108.800 -0.480 0.000 2.194 65 G HA2 -0.446 nan 3.960 nan 0.000 0.236 65 G HA3 -0.446 nan 3.960 nan 0.000 0.236 65 G C -1.458 173.553 174.900 0.184 0.000 0.987 65 G CA 0.217 45.333 45.100 0.026 0.000 0.635 65 G HN 0.207 8.248 8.290 -0.415 0.000 0.520 66 D N 1.566 121.974 120.400 0.015 0.000 2.422 66 D HA 0.089 nan 4.640 nan 0.000 0.227 66 D C -0.554 175.700 176.300 -0.077 0.000 1.190 66 D CA -1.577 52.340 54.000 -0.139 0.000 0.905 66 D CB -0.875 39.757 40.800 -0.279 0.000 1.034 66 D HN -0.177 8.147 8.370 0.008 0.051 0.507 67 F N 0.679 120.657 119.950 0.046 0.000 2.693 67 F HA 0.353 nan 4.527 nan 0.000 0.303 67 F C -0.747 175.040 175.800 -0.021 0.000 1.097 67 F CA -0.928 57.123 58.000 0.085 0.000 1.330 67 F CB -0.327 38.768 39.000 0.159 0.000 1.067 67 F HN -0.618 7.305 8.300 -0.627 0.000 0.565 68 T N -4.286 110.037 114.554 -0.386 0.000 3.038 68 T HA 0.130 nan 4.350 nan 0.000 0.244 68 T C 1.186 175.557 174.700 -0.548 0.000 1.016 68 T CA 0.636 62.550 62.100 -0.309 0.000 1.098 68 T CB 1.549 70.221 68.868 -0.328 0.000 0.954 68 T HN -0.430 7.670 8.240 -0.523 -0.174 0.469 69 R N -1.541 118.562 120.500 -0.662 0.000 2.419 69 R HA 0.224 nan 4.340 nan 0.000 0.235 69 R C -0.790 175.143 176.300 -0.612 0.000 0.899 69 R CA -0.621 55.134 56.100 -0.575 0.000 1.048 69 R CB 1.526 31.646 30.300 -0.300 0.000 1.182 69 R HN -0.035 8.263 8.270 -0.537 -0.350 0.544 70 H N -4.448 114.565 119.070 -0.095 0.000 2.936 70 H HA -0.309 nan 4.556 nan 0.000 0.276 70 H C -0.822 174.447 175.328 -0.100 0.000 1.216 70 H CA 1.030 57.041 56.048 -0.061 0.000 1.132 70 H CB -2.553 27.206 29.762 -0.004 0.000 1.303 70 H HN -0.275 7.959 8.280 -0.605 -0.317 0.370 71 N N -5.173 113.378 118.700 -0.248 0.000 1.938 71 N HA -0.012 nan 4.740 nan 0.000 0.225 71 N C 0.335 175.528 175.510 -0.527 0.000 1.400 71 N CA -0.240 52.661 53.050 -0.248 0.000 0.772 71 N CB 1.474 39.904 38.487 -0.095 0.000 1.124 71 N HN -0.315 8.095 8.380 -0.340 -0.234 0.513 72 G N -1.030 107.310 108.800 -0.767 0.000 2.231 72 G HA2 -0.256 nan 3.960 nan 0.000 0.206 72 G HA3 -0.256 nan 3.960 nan 0.000 0.206 72 G C 0.004 174.743 174.900 -0.267 0.000 0.996 72 G CA 0.481 45.227 45.100 -0.590 0.000 0.645 72 G HN 0.289 8.490 8.290 -0.675 -0.316 0.498 73 T N -2.457 111.958 114.554 -0.232 0.000 3.086 73 T HA 0.233 nan 4.350 nan 0.000 0.250 73 T C 0.193 174.792 174.700 -0.168 0.000 1.074 73 T CA -0.429 61.577 62.100 -0.156 0.000 0.988 73 T CB 0.509 69.304 68.868 -0.122 0.000 0.988 73 T HN -0.186 8.225 8.240 -0.270 -0.333 0.530 74 G N 1.636 110.298 108.800 -0.229 0.000 3.264 74 G HA2 0.379 nan 3.960 nan 0.000 0.168 74 G HA3 0.379 nan 3.960 nan 0.000 0.168 74 G C -1.376 173.350 174.900 -0.289 0.000 1.145 74 G CA -1.023 43.925 45.100 -0.252 0.000 0.855 74 G HN -0.579 7.900 8.290 -0.273 -0.353 0.629 75 G N -0.023 108.504 108.800 -0.455 0.000 2.663 75 G HA2 -0.274 nan 3.960 nan 0.000 0.686 75 G HA3 -0.274 nan 3.960 nan 0.000 0.686 75 G C -2.519 172.121 174.900 -0.434 0.000 1.288 75 G CA -0.480 44.238 45.100 -0.637 0.000 0.836 75 G HN -0.172 7.820 8.290 -0.495 0.000 0.584 76 K N -2.570 117.644 120.400 -0.310 0.000 2.607 76 K HA 0.360 nan 4.320 nan 0.000 0.287 76 K C -1.593 175.110 176.600 0.172 0.000 0.996 76 K CA -1.248 55.005 56.287 -0.057 0.000 0.876 76 K CB 3.084 35.491 32.500 -0.155 0.000 1.496 76 K HN -0.420 7.634 8.250 -0.327 0.000 0.415 77 S N -1.165 114.651 115.700 0.194 0.000 2.730 77 S HA 0.619 nan 4.470 nan 0.000 0.284 77 S C 1.699 176.376 174.600 0.128 0.000 1.153 77 S CA -1.417 56.908 58.200 0.209 0.000 0.995 77 S CB 2.853 66.239 63.200 0.310 0.000 1.058 77 S HN 0.503 8.905 8.310 0.153 0.000 0.552 78 I N -5.310 115.181 120.570 -0.131 0.000 3.176 78 I HA -0.069 nan 4.170 nan 0.000 0.275 78 I C -0.228 175.700 176.117 -0.314 0.000 1.298 78 I CA 2.072 63.261 61.300 -0.185 0.000 1.445 78 I CB -0.258 37.439 38.000 -0.505 0.000 1.075 78 I HN 0.403 8.774 8.210 -0.282 -0.330 0.482 79 Y N -1.848 118.427 120.300 -0.043 0.000 2.449 79 Y HA 0.144 nan 4.550 nan 0.000 0.254 79 Y C 0.019 175.926 175.900 0.010 0.000 1.140 79 Y CA -1.151 56.912 58.100 -0.061 0.000 1.272 79 Y CB 0.891 39.244 38.460 -0.179 0.000 1.114 79 Y HN -0.454 7.629 8.280 -0.213 0.069 0.525 80 G N -1.564 107.321 108.800 0.141 0.000 2.357 80 G HA2 -0.145 nan 3.960 nan 0.000 0.289 80 G HA3 -0.145 nan 3.960 nan 0.000 0.289 80 G C -0.905 174.053 174.900 0.096 0.000 1.302 80 G CA -0.440 44.719 45.100 0.098 0.000 0.936 80 G HN -0.928 7.314 8.290 0.109 0.113 0.513 81 E N 0.096 120.331 120.200 0.059 0.000 2.077 81 E HA -0.220 nan 4.350 nan 0.000 0.193 81 E C -0.323 176.339 176.600 0.103 0.000 0.989 81 E CA 2.127 58.551 56.400 0.041 0.000 0.800 81 E CB 0.188 29.893 29.700 0.007 0.000 0.746 81 E HN 0.464 8.849 8.360 0.041 0.000 0.452 82 K N -4.712 115.776 120.400 0.146 0.000 2.482 82 K HA 0.280 nan 4.320 nan 0.000 0.257 82 K C -1.426 175.346 176.600 0.287 0.000 0.969 82 K CA -1.662 54.722 56.287 0.162 0.000 0.842 82 K CB 3.077 35.616 32.500 0.065 0.000 1.359 82 K HN -0.695 7.643 8.250 0.146 0.000 0.441 83 F N -4.037 115.955 119.950 0.069 0.000 2.662 83 F HA 0.287 nan 4.527 nan 0.000 0.312 83 F C -2.076 173.729 175.800 0.008 0.000 1.113 83 F CA -2.214 55.809 58.000 0.039 0.000 0.951 83 F CB 2.842 41.888 39.000 0.076 0.000 1.344 83 F HN 0.246 8.543 8.300 -0.005 0.000 0.462 84 E N -1.661 118.552 120.200 0.021 0.000 2.425 84 E HA -0.173 nan 4.350 nan 0.000 0.258 84 E C -0.971 175.501 176.600 -0.213 0.000 1.151 84 E CA -0.017 56.335 56.400 -0.081 0.000 0.958 84 E CB 0.501 30.197 29.700 -0.007 0.000 0.968 84 E HN 0.022 8.482 8.360 0.168 0.000 0.451 85 D N 1.776 122.072 120.400 -0.174 0.000 2.317 85 D HA 0.018 nan 4.640 nan 0.000 0.252 85 D C -0.517 175.627 176.300 -0.260 0.000 1.174 85 D CA 0.761 54.601 54.000 -0.267 0.000 0.866 85 D CB 0.237 40.914 40.800 -0.205 0.000 1.127 85 D HN -0.123 8.548 8.370 -0.094 -0.357 0.467 86 E N 5.796 125.843 120.200 -0.255 0.000 2.051 86 E HA -0.278 nan 4.350 nan 0.000 0.189 86 E C -1.022 175.455 176.600 -0.205 0.000 0.979 86 E CA 1.778 58.087 56.400 -0.151 0.000 0.803 86 E CB 0.752 30.418 29.700 -0.057 0.000 0.761 86 E HN 0.681 8.878 8.360 -0.271 0.000 0.451 87 N N -5.674 112.808 118.700 -0.362 0.000 3.261 87 N HA -0.057 nan 4.740 nan 0.000 0.248 87 N C -1.747 173.432 175.510 -0.551 0.000 1.498 87 N CA -0.275 52.584 53.050 -0.319 0.000 0.884 87 N CB 0.915 39.342 38.487 -0.100 0.000 1.428 87 N HN -0.601 7.505 8.380 -0.456 0.000 0.517 88 F N -3.695 116.276 119.950 0.035 0.000 2.790 88 F HA 0.385 nan 4.527 nan 0.000 0.371 88 F C -0.241 175.576 175.800 0.028 0.000 1.293 88 F CA -0.901 57.125 58.000 0.042 0.000 1.205 88 F CB 0.318 39.347 39.000 0.049 0.000 1.047 88 F HN 0.250 8.616 8.300 0.110 0.000 0.510 89 I N -0.413 120.225 120.570 0.114 0.000 2.179 89 I HA -0.342 nan 4.170 nan 0.000 0.242 89 I C 0.215 176.355 176.117 0.039 0.000 1.088 89 I CA 3.553 64.891 61.300 0.063 0.000 1.357 89 I CB 0.251 38.260 38.000 0.016 0.000 1.051 89 I HN -0.411 8.131 8.210 0.050 -0.302 0.409 90 L N -2.126 119.111 121.223 0.024 0.000 2.357 90 L HA 0.063 nan 4.340 nan 0.000 0.273 90 L C -1.135 175.732 176.870 -0.006 0.000 1.080 90 L CA -0.465 54.362 54.840 -0.022 0.000 0.803 90 L CB 0.492 42.523 42.059 -0.047 0.000 1.174 90 L HN -0.173 8.080 8.230 0.038 0.000 0.443 91 K N -1.239 119.143 120.400 -0.031 0.000 2.306 91 K HA 0.332 nan 4.320 nan 0.000 0.236 91 K C -0.670 175.878 176.600 -0.086 0.000 1.013 91 K CA -2.755 53.530 56.287 -0.003 0.000 0.857 91 K CB 2.382 34.913 32.500 0.052 0.000 1.214 91 K HN 0.086 8.311 8.250 -0.041 0.000 0.449 92 H N 1.562 120.650 119.070 0.028 0.000 2.914 92 H HA 0.163 nan 4.556 nan 0.000 0.264 92 H C 0.469 175.787 175.328 -0.015 0.000 1.433 92 H CA -0.238 55.809 56.048 0.000 0.000 1.342 92 H CB -1.536 28.212 29.762 -0.023 0.000 1.582 92 H HN 0.349 9.136 8.280 0.275 -0.342 0.525 93 T N -1.465 113.123 114.554 0.057 0.000 3.081 93 T HA 0.126 nan 4.350 nan 0.000 0.250 93 T C -0.382 174.343 174.700 0.042 0.000 1.100 93 T CA -0.251 61.875 62.100 0.043 0.000 1.038 93 T CB 0.419 69.300 68.868 0.021 0.000 0.962 93 T HN -0.062 8.190 8.240 0.021 0.000 0.516 94 G N 0.482 109.310 108.800 0.047 0.000 2.320 94 G HA2 0.101 nan 3.960 nan 0.000 0.296 94 G HA3 0.101 nan 3.960 nan 0.000 0.296 94 G C -3.606 171.324 174.900 0.049 0.000 1.306 94 G CA -0.474 44.654 45.100 0.046 0.000 0.836 94 G HN -0.748 7.574 8.290 0.054 0.000 0.517 95 P HA -0.005 nan 4.420 nan 0.000 0.268 95 P C -0.283 177.035 177.300 0.031 0.000 1.205 95 P CA 0.225 63.353 63.100 0.047 0.000 0.771 95 P CB -0.194 31.532 31.700 0.043 0.000 0.858 96 G N 2.088 110.906 108.800 0.030 0.000 2.194 96 G HA2 -0.445 nan 3.960 nan 0.000 0.236 96 G HA3 -0.445 nan 3.960 nan 0.000 0.236 96 G C -0.600 174.290 174.900 -0.017 0.000 0.987 96 G CA 0.010 45.117 45.100 0.012 0.000 0.635 96 G HN 0.795 9.112 8.290 0.044 0.000 0.520 97 I N 2.320 122.873 120.570 -0.028 0.000 2.529 97 I HA 0.118 nan 4.170 nan 0.000 0.284 97 I C -1.554 174.429 176.117 -0.224 0.000 1.082 97 I CA -0.742 60.495 61.300 -0.105 0.000 1.406 97 I CB -0.560 37.403 38.000 -0.062 0.000 1.405 97 I HN -0.745 7.408 8.210 0.006 0.062 0.548 98 L N 8.579 129.541 121.223 -0.435 0.000 2.287 98 L HA 0.647 nan 4.340 nan 0.000 0.287 98 L C -2.216 174.150 176.870 -0.840 0.000 1.022 98 L CA -1.140 53.270 54.840 -0.715 0.000 0.814 98 L CB 2.142 43.545 42.059 -1.093 0.000 1.217 98 L HN 0.198 8.077 8.230 -0.433 0.091 0.420 99 S N 4.805 120.064 115.700 -0.735 0.000 2.595 99 S HA 0.709 nan 4.470 nan 0.000 0.281 99 S C -1.754 172.753 174.600 -0.154 0.000 1.117 99 S CA -1.932 56.005 58.200 -0.439 0.000 0.873 99 S CB 2.424 65.264 63.200 -0.600 0.000 1.108 99 S HN 0.664 8.482 8.310 -0.820 0.000 0.477 100 M N 2.093 121.858 119.600 0.275 0.000 2.185 100 M HA 0.201 nan 4.480 nan 0.000 0.357 100 M C -1.060 175.552 176.300 0.521 0.000 1.260 100 M CA -2.093 53.421 55.300 0.355 0.000 1.124 100 M CB -0.325 32.406 32.600 0.219 0.000 1.600 100 M HN 0.356 8.852 8.290 0.343 0.000 0.467 101 A N 3.614 126.731 122.820 0.495 0.000 2.286 101 A HA 0.139 nan 4.320 nan 0.000 0.286 101 A C -2.644 175.158 177.584 0.365 0.000 1.097 101 A CA -0.330 52.004 52.037 0.495 0.000 0.821 101 A CB 1.043 20.235 19.000 0.319 0.000 1.076 101 A HN 0.243 8.525 8.150 0.399 0.107 0.490 102 N N -3.028 115.872 118.700 0.333 0.000 3.106 102 N HA 0.121 nan 4.740 nan 0.000 0.253 102 N C -1.540 174.051 175.510 0.136 0.000 1.506 102 N CA -0.274 52.884 53.050 0.179 0.000 0.876 102 N CB 2.037 40.594 38.487 0.117 0.000 1.452 102 N HN -0.534 8.079 8.380 0.387 0.000 0.542 103 A N -1.883 120.980 122.820 0.072 0.000 2.637 103 A HA 0.377 nan 4.320 nan 0.000 0.293 103 A C -0.842 176.764 177.584 0.035 0.000 1.216 103 A CA -0.436 51.632 52.037 0.051 0.000 0.956 103 A CB 0.250 19.267 19.000 0.028 0.000 1.174 103 A HN 0.247 8.426 8.150 0.049 0.000 0.525 104 G N -1.077 107.740 108.800 0.030 0.000 2.343 104 G HA2 -0.174 nan 3.960 nan 0.000 0.562 104 G HA3 -0.174 nan 3.960 nan 0.000 0.562 104 G C -3.446 171.456 174.900 0.005 0.000 1.269 104 G CA -0.426 44.680 45.100 0.011 0.000 1.011 104 G HN -0.537 7.983 8.290 0.037 -0.208 0.498 105 P HA -0.161 nan 4.420 nan 0.000 0.267 105 P C -1.100 176.207 177.300 0.011 0.000 1.205 105 P CA 0.466 63.581 63.100 0.025 0.000 0.765 105 P CB -0.243 31.473 31.700 0.027 0.000 0.828 106 N N 2.208 120.908 118.700 0.001 0.000 2.740 106 N HA -0.479 nan 4.740 nan 0.000 0.248 106 N C -0.698 174.778 175.510 -0.057 0.000 1.062 106 N CA 1.667 54.691 53.050 -0.042 0.000 0.704 106 N CB -1.727 36.753 38.487 -0.012 0.000 0.968 106 N HN 0.340 9.060 8.380 0.025 -0.325 0.547 107 T N -8.672 105.843 114.554 -0.065 0.000 3.355 107 T HA 0.203 nan 4.350 nan 0.000 0.276 107 T C 0.480 175.135 174.700 -0.074 0.000 1.003 107 T CA -1.459 60.614 62.100 -0.044 0.000 0.943 107 T CB 0.424 69.288 68.868 -0.007 0.000 1.158 107 T HN -0.511 7.690 8.240 -0.064 0.000 0.513 108 N N 2.632 121.196 118.700 -0.228 0.000 2.513 108 N HA 0.054 nan 4.740 nan 0.000 0.268 108 N C -0.520 174.966 175.510 -0.040 0.000 1.180 108 N CA 1.591 54.468 53.050 -0.289 0.000 0.948 108 N CB 1.279 39.218 38.487 -0.913 0.000 1.083 108 N HN -0.462 7.722 8.380 -0.327 0.000 0.455 109 G N 1.296 110.175 108.800 0.132 0.000 3.088 109 G HA2 0.325 nan 3.960 nan 0.000 0.197 109 G HA3 0.325 nan 3.960 nan 0.000 0.197 109 G C -1.634 173.456 174.900 0.318 0.000 1.611 109 G CA 0.115 45.346 45.100 0.219 0.000 0.771 109 G HN 0.444 8.808 8.290 0.123 0.000 0.789 110 S N -1.822 114.043 115.700 0.276 0.000 2.632 110 S HA 0.069 nan 4.470 nan 0.000 0.237 110 S C 0.310 175.236 174.600 0.542 0.000 1.037 110 S CA 0.169 58.650 58.200 0.468 0.000 1.009 110 S CB 1.918 65.430 63.200 0.519 0.000 0.974 110 S HN 0.167 8.572 8.310 0.158 0.000 0.544 111 Q N 1.491 121.472 119.800 0.301 0.000 2.352 111 Q HA 0.368 nan 4.340 nan 0.000 0.260 111 Q C -0.673 175.475 176.000 0.247 0.000 0.976 111 Q CA 0.535 56.438 55.803 0.166 0.000 0.881 111 Q CB 1.252 30.048 28.738 0.097 0.000 1.235 111 Q HN -0.358 8.045 8.270 0.220 0.000 0.419 112 F N -1.790 118.325 119.950 0.275 0.000 2.664 112 F HA 0.992 nan 4.527 nan 0.000 0.317 112 F C -2.590 173.369 175.800 0.264 0.000 1.108 112 F CA -2.411 55.753 58.000 0.273 0.000 0.957 112 F CB 3.447 42.654 39.000 0.345 0.000 1.365 112 F HN 0.105 7.981 8.300 -0.706 0.000 0.475 113 F N -5.766 114.266 119.950 0.137 0.000 2.626 113 F HA 0.858 nan 4.527 nan 0.000 0.311 113 F C -2.482 173.412 175.800 0.157 0.000 1.088 113 F CA -2.381 55.648 58.000 0.050 0.000 0.949 113 F CB 3.252 42.175 39.000 -0.128 0.000 1.322 113 F HN 0.575 8.777 8.300 -0.164 0.000 0.461 114 I N -0.785 119.963 120.570 0.295 0.000 2.389 114 I HA 0.489 nan 4.170 nan 0.000 0.288 114 I C -0.763 175.459 176.117 0.175 0.000 0.999 114 I CA -1.744 59.661 61.300 0.174 0.000 1.129 114 I CB 2.311 40.480 38.000 0.282 0.000 1.288 114 I HN 0.233 8.669 8.210 0.376 0.000 0.444 115 C N 8.991 128.365 119.300 0.123 0.000 2.593 115 C HA 0.198 nan 4.460 nan 0.000 0.409 115 C C 1.150 176.197 174.990 0.096 0.000 1.304 115 C CA 0.411 59.508 59.018 0.132 0.000 2.007 115 C CB -0.341 27.482 27.740 0.138 0.000 2.614 115 C HN 0.834 9.092 8.230 0.046 0.000 0.585 116 T N -0.802 113.812 114.554 0.099 0.000 3.134 116 T HA 0.264 nan 4.350 nan 0.000 0.260 116 T C -0.996 173.768 174.700 0.108 0.000 1.027 116 T CA -0.563 61.592 62.100 0.092 0.000 0.913 116 T CB -0.117 68.801 68.868 0.084 0.000 1.046 116 T HN 0.735 8.914 8.240 0.100 0.122 0.553 117 A N 0.653 123.550 122.820 0.128 0.000 2.599 117 A HA 0.203 nan 4.320 nan 0.000 0.290 117 A C -2.661 174.984 177.584 0.102 0.000 1.101 117 A CA -0.805 51.311 52.037 0.133 0.000 0.674 117 A CB 2.163 21.282 19.000 0.199 0.000 1.277 117 A HN -0.731 7.436 8.150 0.131 0.062 0.419 118 K N -0.453 119.996 120.400 0.082 0.000 2.416 118 K HA -0.100 nan 4.320 nan 0.000 0.283 118 K C -0.572 175.966 176.600 -0.104 0.000 1.037 118 K CA 0.767 57.072 56.287 0.031 0.000 0.995 118 K CB 0.082 32.616 32.500 0.057 0.000 0.938 118 K HN 0.163 8.472 8.250 0.099 0.000 0.475 119 T N 3.860 118.245 114.554 -0.283 0.000 3.514 119 T HA 0.340 nan 4.350 nan 0.000 0.259 119 T C 0.824 175.005 174.700 -0.865 0.000 1.466 119 T CA -1.963 59.539 62.100 -0.997 0.000 1.562 119 T CB -0.495 67.960 68.868 -0.689 0.000 0.924 119 T HN 0.357 8.530 8.240 -0.112 0.000 0.678 120 E N 2.997 122.968 120.200 -0.383 0.000 2.209 120 E HA -0.278 nan 4.350 nan 0.000 0.196 120 E C 0.972 177.553 176.600 -0.033 0.000 0.993 120 E CA 2.823 59.170 56.400 -0.088 0.000 0.819 120 E CB -1.121 28.617 29.700 0.064 0.000 0.745 120 E HN 0.568 8.776 8.360 -0.252 0.000 0.477 121 W N -2.845 118.476 121.300 0.034 0.000 2.538 121 W HA -0.115 nan 4.660 nan 0.000 0.254 121 W C 0.702 177.235 176.519 0.023 0.000 1.249 121 W CA 0.564 57.918 57.345 0.016 0.000 1.253 121 W CB -0.938 28.515 29.460 -0.011 0.000 1.130 121 W HN -0.454 7.848 8.180 0.227 0.014 0.618 122 L N -2.129 118.921 121.223 -0.287 0.000 2.607 122 L HA 0.011 nan 4.340 nan 0.000 0.228 122 L C -0.144 176.734 176.870 0.014 0.000 1.123 122 L CA -0.373 54.384 54.840 -0.139 0.000 0.890 122 L CB -0.460 41.338 42.059 -0.435 0.000 1.103 122 L HN -0.170 7.643 8.230 -0.584 0.067 0.468 123 D N 0.703 121.152 120.400 0.083 0.000 2.443 123 D HA -0.145 nan 4.640 nan 0.000 0.239 123 D C 1.235 177.570 176.300 0.059 0.000 1.136 123 D CA 2.288 56.427 54.000 0.232 0.000 0.879 123 D CB -0.239 40.667 40.800 0.176 0.000 1.195 123 D HN -0.438 7.788 8.370 0.022 0.157 0.443 124 G N 2.892 111.677 108.800 -0.026 0.000 2.212 124 G HA2 -0.447 nan 3.960 nan 0.000 0.266 124 G HA3 -0.447 nan 3.960 nan 0.000 0.266 124 G C -0.000 174.394 174.900 -0.842 0.000 0.978 124 G CA 0.878 45.611 45.100 -0.613 0.000 0.632 124 G HN 0.523 8.941 8.290 0.214 0.000 0.537 125 K N -1.824 118.438 120.400 -0.231 0.000 2.399 125 K HA 0.112 nan 4.320 nan 0.000 0.196 125 K C -0.638 175.894 176.600 -0.112 0.000 1.103 125 K CA 0.398 56.570 56.287 -0.192 0.000 0.986 125 K CB 2.094 34.515 32.500 -0.132 0.000 0.952 125 K HN -0.346 7.824 8.250 0.013 0.089 0.541 126 H N -1.365 117.999 119.070 0.490 0.000 2.679 126 H HA 0.126 nan 4.556 nan 0.000 0.360 126 H C -1.600 174.045 175.328 0.527 0.000 1.105 126 H CA -0.770 55.594 56.048 0.527 0.000 1.196 126 H CB 3.041 33.156 29.762 0.587 0.000 1.636 126 H HN -0.629 7.970 8.280 0.531 0.000 0.531 127 V N 4.098 124.240 119.914 0.380 0.000 2.439 127 V HA -0.040 nan 4.120 nan 0.000 0.271 127 V C -0.744 175.478 176.094 0.214 0.000 1.040 127 V CA 0.071 62.462 62.300 0.152 0.000 1.002 127 V CB 0.071 31.853 31.823 -0.068 0.000 1.000 127 V HN 0.494 8.874 8.190 0.317 0.000 0.477 128 V N 7.065 127.044 119.914 0.108 0.000 2.498 128 V HA 0.355 nan 4.120 nan 0.000 0.279 128 V C -0.232 175.984 176.094 0.203 0.000 1.048 128 V CA 0.474 62.781 62.300 0.012 0.000 0.967 128 V CB -0.084 31.635 31.823 -0.172 0.000 0.988 128 V HN 0.455 8.700 8.190 0.091 0.000 0.473 129 F N 1.492 121.400 119.950 -0.070 0.000 2.974 129 F HA 0.508 nan 4.527 nan 0.000 0.357 129 F C -1.895 173.740 175.800 -0.274 0.000 1.114 129 F CA -1.240 56.734 58.000 -0.043 0.000 1.099 129 F CB 2.717 41.660 39.000 -0.096 0.000 1.205 129 F HN 0.463 8.614 8.300 -0.248 0.000 0.535 130 G N -1.020 107.291 108.800 -0.815 0.000 2.489 130 G HA2 0.495 nan 3.960 nan 0.000 0.305 130 G HA3 0.495 nan 3.960 nan 0.000 0.305 130 G C -3.239 171.203 174.900 -0.763 0.000 1.311 130 G CA 0.545 44.930 45.100 -1.193 0.000 0.813 130 G HN -0.822 7.075 8.290 -0.656 0.000 0.480 131 K N -4.451 115.608 120.400 -0.569 0.000 2.587 131 K HA 0.558 nan 4.320 nan 0.000 0.276 131 K C -1.304 175.241 176.600 -0.092 0.000 0.956 131 K CA -1.125 55.036 56.287 -0.209 0.000 0.857 131 K CB 3.730 36.216 32.500 -0.024 0.000 1.431 131 K HN 0.227 8.097 8.250 -0.634 0.000 0.420 132 V N 2.441 122.335 119.914 -0.033 0.000 2.673 132 V HA -0.148 nan 4.120 nan 0.000 0.303 132 V C -0.574 175.435 176.094 -0.142 0.000 1.046 132 V CA 1.790 64.005 62.300 -0.143 0.000 1.126 132 V CB -0.452 31.301 31.823 -0.117 0.000 0.934 132 V HN 0.492 8.557 8.190 -0.024 0.111 0.487 133 K N 7.023 127.305 120.400 -0.196 0.000 2.309 133 K HA 0.142 nan 4.320 nan 0.000 0.210 133 K C 0.129 176.656 176.600 -0.122 0.000 1.114 133 K CA 0.316 56.530 56.287 -0.122 0.000 0.912 133 K CB 2.239 34.671 32.500 -0.113 0.000 1.198 133 K HN 0.614 8.675 8.250 -0.316 0.000 0.471 134 E N -2.034 118.070 120.200 -0.161 0.000 2.277 134 E HA 0.187 nan 4.350 nan 0.000 0.266 134 E C -0.924 175.581 176.600 -0.157 0.000 0.901 134 E CA -0.584 55.740 56.400 -0.127 0.000 0.782 134 E CB 2.433 32.074 29.700 -0.099 0.000 1.228 134 E HN -0.361 7.874 8.360 -0.209 0.000 0.424 135 G N 1.783 110.517 108.800 -0.110 0.000 2.140 135 G HA2 -0.304 nan 3.960 nan 0.000 0.211 135 G HA3 -0.304 nan 3.960 nan 0.000 0.211 135 G C 0.113 174.957 174.900 -0.092 0.000 1.013 135 G CA 0.413 45.452 45.100 -0.101 0.000 0.705 135 G HN 0.595 8.836 8.290 -0.083 0.000 0.508 136 M N 0.129 119.684 119.600 -0.075 0.000 2.229 136 M HA -0.191 nan 4.480 nan 0.000 0.264 136 M C 0.129 176.413 176.300 -0.027 0.000 1.063 136 M CA 1.319 56.590 55.300 -0.049 0.000 1.114 136 M CB -0.615 31.964 32.600 -0.036 0.000 1.387 136 M HN 0.078 8.323 8.290 -0.074 0.000 0.420 137 N N -2.301 116.383 118.700 -0.026 0.000 2.381 137 N HA -0.242 nan 4.740 nan 0.000 0.182 137 N C 1.973 177.478 175.510 -0.009 0.000 1.025 137 N CA 2.849 55.890 53.050 -0.015 0.000 0.888 137 N CB -1.258 37.221 38.487 -0.014 0.000 0.965 137 N HN 0.467 8.816 8.380 -0.033 0.012 0.438 138 I N -0.155 120.406 120.570 -0.014 0.000 2.480 138 I HA -0.169 nan 4.170 nan 0.000 0.251 138 I C 1.446 177.563 176.117 -0.000 0.000 1.124 138 I CA 1.608 62.909 61.300 0.002 0.000 1.444 138 I CB -0.810 37.191 38.000 0.001 0.000 1.098 138 I HN -0.288 7.729 8.210 -0.028 0.176 0.428 139 V N 1.019 120.926 119.914 -0.011 0.000 2.343 139 V HA -0.522 nan 4.120 nan 0.000 0.247 139 V C 2.071 178.165 176.094 -0.000 0.000 1.051 139 V CA 5.098 67.394 62.300 -0.008 0.000 1.036 139 V CB -1.101 30.732 31.823 0.015 0.000 0.654 139 V HN -0.404 7.703 8.190 -0.022 0.070 0.451 140 E N -1.139 119.062 120.200 0.001 0.000 2.118 140 E HA -0.432 nan 4.350 nan 0.000 0.195 140 E C 2.271 178.863 176.600 -0.015 0.000 0.992 140 E CA 3.093 59.492 56.400 -0.002 0.000 0.804 140 E CB -0.409 29.289 29.700 -0.005 0.000 0.741 140 E HN 0.040 8.400 8.360 -0.001 0.000 0.458 141 A N -1.546 121.273 122.820 -0.002 0.000 1.933 141 A HA -0.206 nan 4.320 nan 0.000 0.218 141 A C 2.541 180.156 177.584 0.052 0.000 1.175 141 A CA 2.651 54.692 52.037 0.007 0.000 0.628 141 A CB -0.629 18.401 19.000 0.051 0.000 0.814 141 A HN -0.521 7.541 8.150 0.005 0.091 0.444 142 M N -1.220 118.431 119.600 0.085 0.000 2.175 142 M HA -0.382 nan 4.480 nan 0.000 0.264 142 M C 2.405 178.778 176.300 0.121 0.000 1.063 142 M CA 3.900 59.294 55.300 0.157 0.000 1.119 142 M CB -0.077 32.500 32.600 -0.038 0.000 1.377 142 M HN -0.180 8.028 8.290 0.039 0.106 0.415 143 E N -0.956 119.259 120.200 0.024 0.000 2.171 143 E HA -0.361 nan 4.350 nan 0.000 0.197 143 E C 2.362 178.940 176.600 -0.036 0.000 0.997 143 E CA 3.051 59.457 56.400 0.011 0.000 0.810 143 E CB -0.686 29.017 29.700 0.005 0.000 0.738 143 E HN 0.030 8.396 8.360 0.009 0.000 0.467 144 R N -2.752 117.649 120.500 -0.165 0.000 2.285 144 R HA -0.185 nan 4.340 nan 0.000 0.213 144 R C 1.591 177.635 176.300 -0.427 0.000 1.068 144 R CA 1.821 57.729 56.100 -0.320 0.000 1.004 144 R CB -0.033 29.996 30.300 -0.450 0.000 0.873 144 R HN -0.707 7.431 8.270 -0.160 0.036 0.467 145 F N -3.120 116.837 119.950 0.011 0.000 2.695 145 F HA 0.145 nan 4.527 nan 0.000 0.303 145 F C -0.826 174.990 175.800 0.027 0.000 1.091 145 F CA 0.156 58.167 58.000 0.018 0.000 1.300 145 F CB 0.456 39.466 39.000 0.017 0.000 1.071 145 F HN -0.386 7.748 8.300 -0.001 0.165 0.578 146 G N -1.242 107.643 108.800 0.141 0.000 2.671 146 G HA2 0.674 nan 3.960 nan 0.000 0.275 146 G HA3 0.674 nan 3.960 nan 0.000 0.275 146 G C -1.706 173.241 174.900 0.079 0.000 1.368 146 G CA -1.378 43.791 45.100 0.114 0.000 1.044 146 G HN -0.558 7.718 8.290 0.077 0.060 0.543 147 S N -2.935 112.809 115.700 0.074 0.000 2.672 147 S HA 0.343 nan 4.470 nan 0.000 0.271 147 S C 0.627 175.265 174.600 0.063 0.000 1.171 147 S CA -0.885 57.352 58.200 0.060 0.000 0.817 147 S CB 1.995 65.229 63.200 0.057 0.000 1.150 147 S HN -0.229 8.130 8.310 0.081 0.000 0.478 148 R N 0.236 120.765 120.500 0.049 0.000 2.117 148 R HA -0.319 nan 4.340 nan 0.000 0.243 148 R C -0.048 176.283 176.300 0.051 0.000 1.143 148 R CA 3.180 59.307 56.100 0.044 0.000 0.968 148 R CB -0.248 30.066 30.300 0.024 0.000 0.863 148 R HN 0.574 8.868 8.270 0.040 0.000 0.444 149 N N -4.927 113.803 118.700 0.051 0.000 2.270 149 N HA -0.001 nan 4.740 nan 0.000 0.198 149 N C 0.246 175.796 175.510 0.067 0.000 1.117 149 N CA -0.884 52.198 53.050 0.053 0.000 0.845 149 N CB 0.128 38.641 38.487 0.043 0.000 0.980 149 N HN -0.548 7.838 8.380 0.049 0.024 0.486 150 G N -0.254 108.590 108.800 0.074 0.000 2.241 150 G HA2 -0.464 nan 3.960 nan 0.000 0.244 150 G HA3 -0.464 nan 3.960 nan 0.000 0.244 150 G C -0.578 174.367 174.900 0.076 0.000 0.998 150 G CA 0.249 45.394 45.100 0.074 0.000 0.621 150 G HN 0.433 8.582 8.290 0.075 0.186 0.519 151 K N 2.939 123.385 120.400 0.077 0.000 2.436 151 K HA -0.039 nan 4.320 nan 0.000 0.275 151 K C -0.856 175.800 176.600 0.093 0.000 0.999 151 K CA 0.626 56.962 56.287 0.082 0.000 0.980 151 K CB 0.491 33.033 32.500 0.070 0.000 0.919 151 K HN -0.778 7.671 8.250 0.070 -0.157 0.484 152 T N -2.984 111.632 114.554 0.102 0.000 2.867 152 T HA 0.326 nan 4.350 nan 0.000 0.282 152 T C 0.362 175.130 174.700 0.113 0.000 1.000 152 T CA -2.010 60.164 62.100 0.124 0.000 1.042 152 T CB 1.035 69.980 68.868 0.128 0.000 0.973 152 T HN -0.079 8.220 8.240 0.099 0.000 0.465 153 S N 2.668 118.460 115.700 0.152 0.000 2.453 153 S HA -0.172 nan 4.470 nan 0.000 0.231 153 S C -0.287 174.368 174.600 0.091 0.000 1.005 153 S CA 2.722 61.006 58.200 0.141 0.000 0.949 153 S CB 0.474 63.801 63.200 0.211 0.000 0.774 153 S HN 0.735 9.167 8.310 0.204 0.000 0.510 154 K N -1.158 119.262 120.400 0.032 0.000 2.482 154 K HA 0.425 nan 4.320 nan 0.000 0.257 154 K C -2.016 174.530 176.600 -0.089 0.000 0.969 154 K CA -1.143 55.082 56.287 -0.102 0.000 0.842 154 K CB 3.071 35.339 32.500 -0.387 0.000 1.359 154 K HN -0.790 7.443 8.250 0.063 0.055 0.441 155 K N 2.937 123.293 120.400 -0.074 0.000 2.312 155 K HA 0.128 nan 4.320 nan 0.000 0.287 155 K C -0.999 175.574 176.600 -0.044 0.000 1.062 155 K CA -0.663 55.610 56.287 -0.023 0.000 0.934 155 K CB 0.722 33.217 32.500 -0.009 0.000 1.027 155 K HN 0.285 8.823 8.250 -0.083 -0.338 0.478 156 I N 5.981 126.568 120.570 0.028 0.000 2.339 156 I HA 0.511 nan 4.170 nan 0.000 0.290 156 I C -1.149 175.075 176.117 0.178 0.000 0.994 156 I CA -1.597 59.736 61.300 0.054 0.000 1.191 156 I CB 0.484 38.533 38.000 0.082 0.000 1.343 156 I HN 0.346 8.606 8.210 0.083 0.000 0.458 157 T N 3.825 118.463 114.554 0.140 0.000 2.916 157 T HA 0.796 nan 4.350 nan 0.000 0.292 157 T C -1.002 173.788 174.700 0.150 0.000 1.064 157 T CA -2.300 59.886 62.100 0.143 0.000 1.011 157 T CB 3.287 72.193 68.868 0.063 0.000 1.152 157 T HN 0.620 8.911 8.240 0.084 0.000 0.510 158 I N 1.630 122.247 120.570 0.079 0.000 2.282 158 I HA 0.309 nan 4.170 nan 0.000 0.290 158 I C -0.437 175.682 176.117 0.004 0.000 1.090 158 I CA -0.830 60.465 61.300 -0.008 0.000 1.231 158 I CB -0.414 37.419 38.000 -0.278 0.000 1.434 158 I HN 0.681 8.918 8.210 0.046 0.000 0.487 159 A N 8.778 131.631 122.820 0.055 0.000 1.930 159 A HA -0.172 nan 4.320 nan 0.000 0.217 159 A C -0.826 176.792 177.584 0.057 0.000 1.175 159 A CA 2.728 54.796 52.037 0.052 0.000 0.627 159 A CB 0.465 19.505 19.000 0.067 0.000 0.815 159 A HN 0.823 9.026 8.150 0.088 0.000 0.443 160 D N -4.855 115.601 120.400 0.094 0.000 2.599 160 D HA 0.331 nan 4.640 nan 0.000 0.252 160 D C -2.782 173.558 176.300 0.066 0.000 1.232 160 D CA -0.526 53.538 54.000 0.107 0.000 0.819 160 D CB 3.365 44.293 40.800 0.213 0.000 1.401 160 D HN -0.636 7.808 8.370 0.124 0.000 0.429 161 C N -3.100 116.123 119.300 -0.128 0.000 3.312 161 C HA 1.015 nan 4.460 nan 0.000 0.332 161 C C -1.825 172.732 174.990 -0.721 0.000 1.340 161 C CA -3.152 55.552 59.018 -0.523 0.000 1.265 161 C CB 4.192 31.846 27.740 -0.143 0.000 1.563 161 C HN 0.317 8.507 8.230 -0.067 0.000 0.471 162 G N -1.458 106.744 108.800 -0.997 0.000 2.336 162 G HA2 0.095 nan 3.960 nan 0.000 0.286 162 G HA3 0.095 nan 3.960 nan 0.000 0.286 162 G C -3.609 171.151 174.900 -0.233 0.000 1.269 162 G CA 0.608 45.457 45.100 -0.418 0.000 0.873 162 G HN -0.223 7.314 8.290 -1.256 0.000 0.494 163 Q N -0.689 119.138 119.800 0.045 0.000 2.266 163 Q HA 0.602 nan 4.340 nan 0.000 0.261 163 Q C -0.690 175.452 176.000 0.237 0.000 0.985 163 Q CA -1.567 54.306 55.803 0.116 0.000 0.873 163 Q CB 1.774 30.545 28.738 0.056 0.000 1.306 163 Q HN -0.137 8.187 8.270 0.090 0.000 0.447 164 L N 4.177 125.529 121.223 0.214 0.000 2.577 164 L HA 0.346 nan 4.340 nan 0.000 0.225 164 L C -0.272 176.647 176.870 0.083 0.000 1.053 164 L CA 0.674 55.611 54.840 0.160 0.000 0.866 164 L CB 2.132 44.280 42.059 0.149 0.000 1.132 164 L HN 0.916 9.143 8.230 0.176 0.108 0.486 165 E N 0.000 120.243 120.200 0.071 0.000 2.725 165 E HA 0.000 nan 4.350 nan 0.000 0.291 165 E CA 0.000 56.428 56.400 0.046 0.000 0.976 165 E CB 0.000 29.722 29.700 0.037 0.000 0.812 165 E HN 0.000 8.410 8.360 0.083 0.000 0.440