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 3dp3_1_C DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VYFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.935 176.000 -0.108 0.000 1.003 9 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 9 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 10 S N -1.107 114.392 115.700 -0.335 0.000 3.039 10 S HA 0.360 4.831 4.470 0.002 0.000 0.251 10 S C -0.065 174.325 174.600 -0.350 0.000 1.064 10 S CA -0.140 57.944 58.200 -0.193 0.000 0.822 10 S CB 0.220 63.348 63.200 -0.121 0.000 0.802 10 S HN 0.292 nan 8.310 nan 0.000 0.519 11 Q N 0.662 120.131 119.800 -0.553 0.000 2.314 11 Q HA 0.448 4.789 4.340 0.002 0.000 0.259 11 Q C -1.905 173.568 176.000 -0.879 0.000 0.951 11 Q CA -0.183 55.284 55.803 -0.560 0.000 0.909 11 Q CB 1.118 29.627 28.738 -0.381 0.000 1.236 11 Q HN 0.424 nan 8.270 nan 0.000 0.444 12 F N 2.420 122.118 119.950 -0.419 0.000 2.507 12 F HA 0.454 4.982 4.527 0.002 0.000 0.325 12 F C -0.299 175.328 175.800 -0.287 0.000 1.116 12 F CA -0.654 57.136 58.000 -0.350 0.000 0.930 12 F CB 1.023 39.925 39.000 -0.163 0.000 1.146 12 F HN 0.426 nan 8.300 nan 0.000 0.447 13 F N 1.909 122.135 119.950 0.460 0.000 2.377 13 F HA 0.346 4.874 4.527 0.002 0.000 0.335 13 F C 1.501 177.424 175.800 0.205 0.000 1.099 13 F CA -0.604 57.552 58.000 0.260 0.000 1.072 13 F CB 0.266 39.384 39.000 0.196 0.000 1.417 13 F HN 0.370 nan 8.300 nan 0.000 0.495 14 I N 1.082 121.821 120.570 0.281 0.000 2.248 14 I HA -0.269 3.902 4.170 0.002 0.000 0.248 14 I C 1.880 178.074 176.117 0.128 0.000 1.107 14 I CA 1.728 63.114 61.300 0.145 0.000 1.373 14 I CB -0.587 37.471 38.000 0.097 0.000 1.055 14 I HN 0.589 nan 8.210 nan 0.000 0.418 15 E N -0.577 119.665 120.200 0.069 0.000 2.077 15 E HA -0.238 4.113 4.350 0.002 0.000 0.193 15 E C 2.069 178.692 176.600 0.038 0.000 0.989 15 E CA 2.007 58.385 56.400 -0.035 0.000 0.800 15 E CB -0.604 28.971 29.700 -0.208 0.000 0.746 15 E HN 0.679 nan 8.360 nan 0.000 0.452 16 H N -0.094 119.160 119.070 0.307 0.000 2.363 16 H HA 0.066 4.624 4.556 0.003 0.000 0.301 16 H C 1.999 177.619 175.328 0.486 0.000 1.074 16 H CA 1.186 57.526 56.048 0.486 0.000 1.354 16 H CB -0.164 29.856 29.762 0.430 0.000 1.397 16 H HN 0.054 nan 8.280 nan 0.000 0.516 17 I N 0.499 121.332 120.570 0.437 0.000 2.208 17 I HA -0.264 3.907 4.170 0.002 0.000 0.245 17 I C 1.893 178.141 176.117 0.219 0.000 1.097 17 I CA 1.166 62.654 61.300 0.314 0.000 1.363 17 I CB -0.261 37.797 38.000 0.096 0.000 1.051 17 I HN 0.222 nan 8.210 nan 0.000 0.413 18 L N -0.033 121.287 121.223 0.162 0.000 2.191 18 L HA -0.239 4.102 4.340 0.002 0.000 0.212 18 L C 2.446 179.352 176.870 0.061 0.000 1.103 18 L CA 1.358 56.255 54.840 0.095 0.000 0.769 18 L CB -0.410 41.693 42.059 0.072 0.000 0.908 18 L HN 0.349 nan 8.230 nan 0.000 0.438 19 Q N -0.931 118.930 119.800 0.100 0.000 2.389 19 Q HA -0.045 4.297 4.340 0.002 0.000 0.204 19 Q C 1.782 177.685 176.000 -0.163 0.000 0.944 19 Q CA 0.620 56.417 55.803 -0.010 0.000 0.908 19 Q CB 0.476 29.240 28.738 0.043 0.000 1.002 19 Q HN 0.457 nan 8.270 nan 0.000 0.493 20 I N -0.308 120.189 120.570 -0.122 0.000 3.039 20 I HA 0.064 4.235 4.170 0.002 0.000 0.270 20 I C 0.866 176.782 176.117 -0.335 0.000 1.150 20 I CA 0.564 61.634 61.300 -0.383 0.000 1.448 20 I CB -0.232 37.499 38.000 -0.448 0.000 1.197 20 I HN 0.081 nan 8.210 nan 0.000 0.450 21 L N 3.398 124.572 121.223 -0.082 0.000 2.350 21 L HA 0.203 4.545 4.340 0.002 0.000 0.275 21 L C -1.121 175.760 176.870 0.018 0.000 1.099 21 L CA -1.135 53.711 54.840 0.009 0.000 0.808 21 L CB 0.926 43.054 42.059 0.114 0.000 1.149 21 L HN -0.049 nan 8.230 nan 0.000 0.442 22 P HA -0.041 nan 4.420 nan 0.000 0.235 22 P C 0.103 177.371 177.300 -0.053 0.000 1.177 22 P CA 0.412 63.468 63.100 -0.072 0.000 0.785 22 P CB 0.147 31.752 31.700 -0.159 0.000 0.885 23 H N 0.729 119.773 119.070 -0.043 0.000 2.972 23 H HA 0.223 4.780 4.556 0.002 0.000 0.343 23 H C 1.117 176.439 175.328 -0.009 0.000 1.054 23 H CA 0.842 56.874 56.048 -0.027 0.000 1.412 23 H CB 0.275 30.021 29.762 -0.025 0.000 1.385 23 H HN -0.050 nan 8.280 nan 0.000 0.600 24 R N 0.902 121.462 120.500 0.100 0.000 2.885 24 R HA 0.198 4.539 4.340 0.002 0.000 0.260 24 R C -0.981 175.384 176.300 0.110 0.000 1.107 24 R CA -1.275 54.883 56.100 0.097 0.000 0.978 24 R CB 0.710 31.050 30.300 0.067 0.000 1.227 24 R HN 0.630 nan 8.270 nan 0.000 0.473 25 Y N 3.848 124.159 120.300 0.017 0.000 2.610 25 Y HA 0.113 4.665 4.550 0.003 0.000 0.332 25 Y C -1.177 174.722 175.900 -0.002 0.000 1.201 25 Y CA -0.697 57.409 58.100 0.010 0.000 1.465 25 Y CB 0.602 39.066 38.460 0.006 0.000 1.283 25 Y HN 0.285 nan 8.280 nan 0.000 0.563 26 P HA 0.166 nan 4.420 nan 0.000 0.240 26 P C -0.493 176.595 177.300 -0.353 0.000 1.854 26 P CA 0.150 62.725 63.100 -0.874 0.000 1.081 26 P CB 0.326 31.388 31.700 -1.063 0.000 1.646 27 M N -0.191 119.321 119.600 -0.148 0.000 2.414 27 M HA 0.193 4.674 4.480 0.002 0.000 0.357 27 M C -0.062 176.267 176.300 0.048 0.000 1.059 27 M CA -0.517 54.759 55.300 -0.040 0.000 0.959 27 M CB 0.578 33.182 32.600 0.007 0.000 1.522 27 M HN 0.011 nan 8.290 nan 0.000 0.551 28 L N 2.258 123.505 121.223 0.039 0.000 2.282 28 L HA 0.367 4.708 4.340 0.002 0.000 0.287 28 L C -0.171 176.702 176.870 0.005 0.000 1.075 28 L CA 0.378 55.240 54.840 0.037 0.000 0.839 28 L CB 0.069 42.174 42.059 0.077 0.000 1.219 28 L HN 0.235 nan 8.230 nan 0.000 0.434 29 L N 6.132 127.333 121.223 -0.037 0.000 3.034 29 L HA 0.401 4.742 4.340 0.002 0.000 0.245 29 L C -0.654 176.243 176.870 0.045 0.000 1.295 29 L CA -0.288 54.574 54.840 0.036 0.000 1.068 29 L CB 0.197 42.311 42.059 0.092 0.000 1.426 29 L HN 0.321 nan 8.230 nan 0.000 0.531 30 V N -0.959 118.943 119.914 -0.020 0.000 2.524 30 V HA 0.232 4.353 4.120 0.002 0.000 0.297 30 V C -0.133 175.905 176.094 -0.093 0.000 1.035 30 V CA -0.467 61.811 62.300 -0.036 0.000 0.867 30 V CB 2.113 33.849 31.823 -0.146 0.000 1.004 30 V HN 0.129 nan 8.190 nan 0.000 0.426 31 D N 2.796 123.100 120.400 -0.161 0.000 2.301 31 D HA 0.133 4.774 4.640 0.002 0.000 0.206 31 D C 0.855 176.973 176.300 -0.303 0.000 0.979 31 D CA 0.659 54.536 54.000 -0.205 0.000 0.874 31 D CB 0.876 41.552 40.800 -0.207 0.000 0.968 31 D HN 0.472 nan 8.370 nan 0.000 0.510 32 R N 0.153 120.347 120.500 -0.510 0.000 2.604 32 R HA 0.260 4.602 4.340 0.002 0.000 0.261 32 R C -1.910 174.120 176.300 -0.449 0.000 1.080 32 R CA -0.534 55.266 56.100 -0.500 0.000 0.917 32 R CB 1.443 31.369 30.300 -0.622 0.000 1.252 32 R HN -0.234 nan 8.270 nan 0.000 0.456 33 I N 3.904 124.268 120.570 -0.344 0.000 2.330 33 I HA 0.191 4.362 4.170 0.002 0.000 0.289 33 I C 1.384 177.390 176.117 -0.186 0.000 1.001 33 I CA -0.318 60.838 61.300 -0.240 0.000 1.193 33 I CB 1.317 39.192 38.000 -0.209 0.000 1.345 33 I HN 0.872 nan 8.210 nan 0.000 0.461 34 T N 1.172 115.667 114.554 -0.098 0.000 3.022 34 T HA 0.245 4.597 4.350 0.002 0.000 0.250 34 T C 0.485 175.151 174.700 -0.058 0.000 1.060 34 T CA 0.022 62.075 62.100 -0.078 0.000 1.013 34 T CB 0.734 69.606 68.868 0.008 0.000 0.982 34 T HN 0.605 nan 8.240 nan 0.000 0.508 35 E N -0.103 120.079 120.200 -0.030 0.000 2.347 35 E HA 0.579 4.930 4.350 0.002 0.000 0.285 35 E C -2.336 174.296 176.600 0.052 0.000 0.925 35 E CA -0.751 55.650 56.400 0.002 0.000 0.779 35 E CB 2.328 32.025 29.700 -0.005 0.000 1.233 35 E HN 0.281 nan 8.360 nan 0.000 0.414 36 L N 3.592 124.873 121.223 0.096 0.000 2.580 36 L HA 0.403 4.744 4.340 0.002 0.000 0.266 36 L C -1.723 175.229 176.870 0.137 0.000 0.955 36 L CA -0.170 54.763 54.840 0.155 0.000 0.886 36 L CB 1.665 43.904 42.059 0.300 0.000 1.263 36 L HN 0.541 nan 8.230 nan 0.000 0.406 37 Q N 4.348 124.218 119.800 0.116 0.000 2.381 37 Q HA 0.550 4.892 4.340 0.002 0.000 0.263 37 Q C -0.053 176.012 176.000 0.109 0.000 1.030 37 Q CA -0.698 55.165 55.803 0.100 0.000 0.772 37 Q CB 2.102 30.890 28.738 0.082 0.000 1.232 37 Q HN 0.790 nan 8.270 nan 0.000 0.476 38 A N 3.380 126.264 122.820 0.107 0.000 2.598 38 A HA -0.105 4.216 4.320 0.002 0.000 0.239 38 A C 0.715 178.369 177.584 0.116 0.000 1.032 38 A CA 0.408 52.506 52.037 0.101 0.000 0.760 38 A CB -0.076 18.971 19.000 0.078 0.000 0.946 38 A HN 1.037 nan 8.150 nan 0.000 0.512 39 N N 0.703 119.502 118.700 0.166 0.000 2.900 39 N HA -0.224 4.517 4.740 0.002 0.000 0.240 39 N C 0.838 176.451 175.510 0.172 0.000 0.953 39 N CA 2.087 55.269 53.050 0.220 0.000 0.950 39 N CB -0.741 37.841 38.487 0.157 0.000 1.102 39 N HN 0.903 nan 8.380 nan 0.000 0.593 40 Q N 0.012 119.898 119.800 0.143 0.000 2.642 40 Q HA 0.201 4.542 4.340 0.002 0.000 0.202 40 Q C 0.337 176.410 176.000 0.121 0.000 0.845 40 Q CA 0.445 56.319 55.803 0.117 0.000 0.873 40 Q CB 0.763 29.555 28.738 0.090 0.000 1.190 40 Q HN 0.445 nan 8.270 nan 0.000 0.642 41 K N -0.346 120.123 120.400 0.114 0.000 2.579 41 K HA 0.614 4.936 4.320 0.002 0.000 0.284 41 K C -1.669 174.990 176.600 0.098 0.000 0.990 41 K CA -0.734 55.618 56.287 0.109 0.000 0.880 41 K CB 1.910 34.471 32.500 0.102 0.000 1.488 41 K HN 0.142 nan 8.250 nan 0.000 0.425 42 I N 1.395 122.015 120.570 0.083 0.000 2.656 42 I HA 0.448 4.619 4.170 0.002 0.000 0.292 42 I C -1.800 174.311 176.117 -0.011 0.000 1.144 42 I CA -1.044 60.289 61.300 0.054 0.000 1.038 42 I CB 2.275 40.316 38.000 0.068 0.000 1.244 42 I HN 0.510 nan 8.210 nan 0.000 0.420 43 V N 7.000 126.876 119.914 -0.063 0.000 2.487 43 V HA 0.942 5.063 4.120 0.002 0.000 0.298 43 V C -0.060 175.975 176.094 -0.098 0.000 1.028 43 V CA -0.181 62.002 62.300 -0.195 0.000 0.860 43 V CB 1.039 32.702 31.823 -0.267 0.000 0.991 43 V HN 0.896 nan 8.190 nan 0.000 0.427 44 A N 4.457 127.253 122.820 -0.040 0.000 2.568 44 A HA 1.068 5.389 4.320 0.002 0.000 0.291 44 A C -1.590 176.095 177.584 0.169 0.000 1.159 44 A CA -0.601 51.449 52.037 0.021 0.000 0.679 44 A CB 2.189 21.158 19.000 -0.051 0.000 1.285 44 A HN 1.588 nan 8.150 nan 0.000 0.428 45 Y N -1.442 118.859 120.300 0.001 0.000 2.656 45 Y HA 0.785 5.336 4.550 0.002 0.000 0.334 45 Y C -1.114 174.772 175.900 -0.024 0.000 1.179 45 Y CA -0.942 57.103 58.100 -0.092 0.000 1.050 45 Y CB 1.302 39.673 38.460 -0.150 0.000 1.308 45 Y HN 0.757 nan 8.280 nan 0.000 0.456 46 K N 2.468 122.897 120.400 0.049 0.000 2.443 46 K HA 0.422 4.744 4.320 0.002 0.000 0.252 46 K C -1.554 175.077 176.600 0.052 0.000 0.933 46 K CA -0.772 55.526 56.287 0.018 0.000 0.792 46 K CB 1.340 33.876 32.500 0.060 0.000 1.185 46 K HN 0.869 nan 8.250 nan 0.000 0.425 47 N N 3.448 122.203 118.700 0.092 0.000 2.530 47 N HA 0.224 4.965 4.740 0.002 0.000 0.273 47 N C -0.476 175.017 175.510 -0.029 0.000 1.173 47 N CA -0.114 52.979 53.050 0.071 0.000 0.967 47 N CB 0.622 39.180 38.487 0.119 0.000 1.109 47 N HN 0.449 nan 8.380 nan 0.000 0.453 48 I N 1.086 121.622 120.570 -0.057 0.000 2.339 48 I HA 0.252 4.423 4.170 0.002 0.000 0.290 48 I C 0.808 176.965 176.117 0.068 0.000 0.994 48 I CA -0.324 60.949 61.300 -0.046 0.000 1.191 48 I CB 0.751 38.680 38.000 -0.118 0.000 1.343 48 I HN 0.278 nan 8.210 nan 0.000 0.458 49 T N 4.469 119.123 114.554 0.167 0.000 2.907 49 T HA 0.366 4.717 4.350 0.002 0.000 0.292 49 T C 0.577 175.391 174.700 0.190 0.000 1.043 49 T CA -0.407 61.783 62.100 0.150 0.000 1.003 49 T CB 1.072 70.025 68.868 0.142 0.000 1.084 49 T HN 0.365 nan 8.240 nan 0.000 0.483 50 F N 3.407 123.332 119.950 -0.042 0.000 2.293 50 F HA 0.165 4.693 4.527 0.001 0.000 0.300 50 F C 1.570 177.460 175.800 0.149 0.000 1.086 50 F CA 0.940 58.871 58.000 -0.115 0.000 1.375 50 F CB -0.026 38.893 39.000 -0.134 0.000 1.045 50 F HN 0.573 nan 8.300 nan 0.000 0.516 51 N N 1.884 120.675 118.700 0.151 0.000 2.715 51 N HA -0.019 4.722 4.740 0.002 0.000 0.254 51 N C -1.155 174.420 175.510 0.109 0.000 1.306 51 N CA 0.232 53.344 53.050 0.104 0.000 0.956 51 N CB -0.565 38.007 38.487 0.141 0.000 1.296 51 N HN 0.404 nan 8.380 nan 0.000 0.512 52 E N -0.979 119.301 120.200 0.132 0.000 2.222 52 E HA 0.057 4.408 4.350 0.002 0.000 0.267 52 E C -0.100 176.500 176.600 0.000 0.000 0.884 52 E CA -0.634 55.839 56.400 0.121 0.000 0.764 52 E CB 1.581 31.375 29.700 0.156 0.000 1.169 52 E HN 0.122 nan 8.360 nan 0.000 0.413 53 D N 1.825 122.214 120.400 -0.019 0.000 2.133 53 D HA -0.179 4.463 4.640 0.002 0.000 0.195 53 D C 1.830 178.036 176.300 -0.155 0.000 0.997 53 D CA 1.749 55.713 54.000 -0.060 0.000 0.840 53 D CB 0.160 40.949 40.800 -0.019 0.000 0.947 53 D HN 0.349 nan 8.370 nan 0.000 0.452 54 V N -1.384 118.357 119.914 -0.288 0.000 2.439 54 V HA -0.265 3.856 4.120 0.002 0.000 0.253 54 V C 2.191 178.060 176.094 -0.376 0.000 1.074 54 V CA 1.593 63.648 62.300 -0.408 0.000 1.076 54 V CB -1.490 29.956 31.823 -0.629 0.000 0.664 54 V HN 0.148 nan 8.190 nan 0.000 0.461 55 F N 0.937 120.800 119.950 -0.146 0.000 2.502 55 F HA 0.028 4.556 4.527 0.001 0.000 0.298 55 F C 2.435 178.163 175.800 -0.121 0.000 1.111 55 F CA 1.026 58.939 58.000 -0.144 0.000 1.445 55 F CB -0.530 38.299 39.000 -0.286 0.000 1.081 55 F HN 0.188 nan 8.300 nan 0.000 0.558 56 N N 0.229 118.935 118.700 0.009 0.000 2.289 56 N HA -0.091 4.650 4.740 0.002 0.000 0.184 56 N C 1.921 177.456 175.510 0.041 0.000 1.016 56 N CA 1.422 54.489 53.050 0.028 0.000 0.872 56 N CB -0.329 38.158 38.487 0.001 0.000 0.973 56 N HN 0.335 nan 8.380 nan 0.000 0.433 57 G N -2.099 106.697 108.800 -0.007 0.000 3.596 57 G HA2 -0.005 3.957 3.960 0.002 0.000 0.274 57 G HA3 -0.005 3.957 3.960 0.002 0.000 0.274 57 G C -0.110 174.720 174.900 -0.117 0.000 1.007 57 G CA -0.090 44.997 45.100 -0.022 0.000 0.825 57 G HN 0.280 nan 8.290 nan 0.000 0.508 58 H N -0.236 118.664 119.070 -0.284 0.000 2.562 58 H HA 0.429 4.986 4.556 0.002 0.000 0.230 58 H C -1.576 173.602 175.328 -0.250 0.000 1.415 58 H CA -0.393 55.207 56.048 -0.747 0.000 1.454 58 H CB -0.019 29.305 29.762 -0.729 0.000 1.716 58 H HN 0.043 nan 8.280 nan 0.000 0.538 59 F N 1.257 121.270 119.950 0.105 0.000 2.603 59 F HA 0.420 4.949 4.527 0.002 0.000 0.317 59 F C -2.054 173.799 175.800 0.088 0.000 1.066 59 F CA -2.501 55.508 58.000 0.016 0.000 0.941 59 F CB 1.219 40.163 39.000 -0.093 0.000 1.291 59 F HN 0.231 nan 8.300 nan 0.000 0.472 60 P HA 0.037 nan 4.420 nan 0.000 0.262 60 P C -0.179 177.228 177.300 0.178 0.000 1.182 60 P CA 0.807 64.024 63.100 0.196 0.000 0.761 60 P CB 0.228 32.014 31.700 0.144 0.000 0.795 61 N N 0.003 118.805 118.700 0.169 0.000 2.815 61 N HA -0.225 4.517 4.740 0.002 0.000 0.247 61 N C 0.056 175.635 175.510 0.115 0.000 1.030 61 N CA 1.337 54.456 53.050 0.115 0.000 0.881 61 N CB -0.946 37.582 38.487 0.068 0.000 1.134 61 N HN 0.395 nan 8.380 nan 0.000 0.582 62 K N 0.109 120.618 120.400 0.182 0.000 2.984 62 K HA 0.243 4.565 4.320 0.002 0.000 0.211 62 K C -2.837 173.931 176.600 0.280 0.000 1.174 62 K CA -1.326 55.068 56.287 0.179 0.000 0.978 62 K CB 1.005 33.583 32.500 0.129 0.000 1.212 62 K HN -0.112 nan 8.250 nan 0.000 0.589 63 P HA 0.172 nan 4.420 nan 0.000 0.270 63 P C -0.587 176.907 177.300 0.323 0.000 1.242 63 P CA 0.076 63.340 63.100 0.273 0.000 0.768 63 P CB 0.546 32.221 31.700 -0.042 0.000 0.820 64 I N 4.407 125.331 120.570 0.591 0.000 2.534 64 I HA 0.205 4.376 4.170 0.002 0.000 0.286 64 I C 0.073 176.584 176.117 0.657 0.000 1.094 64 I CA -1.102 60.531 61.300 0.556 0.000 1.055 64 I CB 1.608 39.875 38.000 0.445 0.000 1.225 64 I HN 0.151 nan 8.210 nan 0.000 0.435 65 F N 8.881 129.091 119.950 0.433 0.000 2.590 65 F HA 0.196 4.724 4.527 0.001 0.000 0.389 65 F C -1.877 173.870 175.800 -0.089 0.000 1.049 65 F CA -1.531 56.540 58.000 0.117 0.000 1.199 65 F CB 0.311 39.400 39.000 0.149 0.000 1.058 65 F HN 0.230 nan 8.300 nan 0.000 0.556 66 P HA 0.030 nan 4.420 nan 0.000 0.262 66 P C 0.673 177.656 177.300 -0.528 0.000 1.182 66 P CA 0.579 63.161 63.100 -0.862 0.000 0.761 66 P CB 0.722 31.764 31.700 -1.097 0.000 0.795 67 G N 2.854 111.377 108.800 -0.461 0.000 2.440 67 G HA2 -0.258 3.703 3.960 0.002 0.000 0.218 67 G HA3 -0.258 3.703 3.960 0.002 0.000 0.218 67 G C 1.359 176.169 174.900 -0.150 0.000 1.154 67 G CA 1.096 45.834 45.100 -0.604 0.000 0.767 67 G HN 0.496 nan 8.290 nan 0.000 0.552 68 V N -0.843 118.961 119.914 -0.183 0.000 2.490 68 V HA 0.001 4.122 4.120 0.002 0.000 0.250 68 V C 2.606 178.640 176.094 -0.100 0.000 1.061 68 V CA 1.452 63.717 62.300 -0.058 0.000 1.064 68 V CB -0.485 31.274 31.823 -0.108 0.000 0.670 68 V HN 0.335 nan 8.190 nan 0.000 0.461 69 L N -0.592 120.477 121.223 -0.256 0.000 2.240 69 L HA 0.044 4.385 4.340 0.002 0.000 0.211 69 L C 2.589 179.493 176.870 0.057 0.000 1.106 69 L CA 1.278 55.968 54.840 -0.251 0.000 0.793 69 L CB -0.396 41.252 42.059 -0.685 0.000 0.927 69 L HN 0.287 nan 8.230 nan 0.000 0.446 70 I N -0.784 119.900 120.570 0.189 0.000 2.252 70 I HA -0.238 3.933 4.170 0.002 0.000 0.245 70 I C 2.425 178.717 176.117 0.292 0.000 1.102 70 I CA 0.968 62.523 61.300 0.426 0.000 1.385 70 I CB -0.254 38.022 38.000 0.459 0.000 1.064 70 I HN 0.001 nan 8.210 nan 0.000 0.414 71 V N 0.850 120.875 119.914 0.186 0.000 2.490 71 V HA -0.259 3.862 4.120 0.002 0.000 0.250 71 V C 2.496 178.532 176.094 -0.098 0.000 1.061 71 V CA 2.047 64.378 62.300 0.053 0.000 1.064 71 V CB -0.600 31.255 31.823 0.054 0.000 0.670 71 V HN 0.439 nan 8.190 nan 0.000 0.461 72 E N 1.123 121.266 120.200 -0.094 0.000 2.072 72 E HA -0.094 4.257 4.350 0.002 0.000 0.191 72 E C 2.220 178.664 176.600 -0.260 0.000 0.985 72 E CA 1.571 57.860 56.400 -0.185 0.000 0.801 72 E CB -0.746 28.879 29.700 -0.124 0.000 0.750 72 E HN 0.435 nan 8.360 nan 0.000 0.452 73 G N 0.295 108.979 108.800 -0.195 0.000 2.422 73 G HA2 -0.245 3.717 3.960 0.002 0.000 0.218 73 G HA3 -0.245 3.717 3.960 0.002 0.000 0.218 73 G C 1.620 175.887 174.900 -1.054 0.000 1.146 73 G CA 1.025 45.804 45.100 -0.535 0.000 0.769 73 G HN 0.257 nan 8.290 nan 0.000 0.547 74 M N 0.640 119.880 119.600 -0.599 0.000 2.132 74 M HA 0.063 4.544 4.480 0.002 0.000 0.263 74 M C 3.066 179.171 176.300 -0.324 0.000 1.065 74 M CA 1.214 56.283 55.300 -0.386 0.000 1.122 74 M CB -0.186 32.380 32.600 -0.057 0.000 1.365 74 M HN 0.309 nan 8.290 nan 0.000 0.411 75 A N 0.183 122.753 122.820 -0.416 0.000 1.877 75 A HA -0.223 4.098 4.320 0.002 0.000 0.216 75 A C 1.986 179.419 177.584 -0.253 0.000 1.186 75 A CA 1.644 53.296 52.037 -0.641 0.000 0.620 75 A CB -0.759 17.522 19.000 -1.199 0.000 0.822 75 A HN 0.537 nan 8.150 nan 0.000 0.443 76 Q N -0.334 119.277 119.800 -0.314 0.000 2.096 76 Q HA -0.132 4.209 4.340 0.002 0.000 0.204 76 Q C 2.486 178.398 176.000 -0.146 0.000 0.982 76 Q CA 1.786 57.439 55.803 -0.251 0.000 0.850 76 Q CB -0.196 28.286 28.738 -0.427 0.000 0.901 76 Q HN 0.670 nan 8.270 nan 0.000 0.422 77 S N 0.167 115.720 115.700 -0.246 0.000 2.368 77 S HA -0.134 4.338 4.470 0.002 0.000 0.225 77 S C 1.921 176.527 174.600 0.009 0.000 1.030 77 S CA 1.103 59.214 58.200 -0.147 0.000 0.999 77 S CB -0.602 62.474 63.200 -0.207 0.000 0.844 77 S HN 0.641 nan 8.310 nan 0.000 0.459 78 G N 1.333 110.159 108.800 0.044 0.000 2.446 78 G HA2 -0.093 3.869 3.960 0.002 0.000 0.217 78 G HA3 -0.093 3.869 3.960 0.002 0.000 0.217 78 G C 1.461 176.416 174.900 0.092 0.000 1.168 78 G CA 0.983 46.159 45.100 0.127 0.000 0.771 78 G HN 0.564 nan 8.290 nan 0.000 0.551 79 G N 0.271 109.166 108.800 0.158 0.000 2.440 79 G HA2 -0.213 3.749 3.960 0.002 0.000 0.218 79 G HA3 -0.213 3.749 3.960 0.002 0.000 0.218 79 G C 1.633 176.548 174.900 0.026 0.000 1.154 79 G CA 0.901 46.035 45.100 0.056 0.000 0.767 79 G HN 0.361 nan 8.290 nan 0.000 0.552 80 F N 0.715 120.619 119.950 -0.078 0.000 2.234 80 F HA 0.058 4.586 4.527 0.002 0.000 0.299 80 F C 2.215 177.965 175.800 -0.083 0.000 1.087 80 F CA 0.970 58.923 58.000 -0.079 0.000 1.340 80 F CB -0.116 38.815 39.000 -0.115 0.000 1.031 80 F HN 0.123 nan 8.300 nan 0.000 0.500 81 L N 0.764 122.083 121.223 0.160 0.000 1.988 81 L HA -0.003 4.339 4.340 0.002 0.000 0.207 81 L C 2.517 179.239 176.870 -0.246 0.000 1.071 81 L CA 2.201 57.066 54.840 0.041 0.000 0.744 81 L CB -1.565 40.525 42.059 0.052 0.000 0.893 81 L HN 0.103 nan 8.230 nan 0.000 0.433 82 A N -0.701 121.808 122.820 -0.519 0.000 1.859 82 A HA -0.313 4.008 4.320 0.002 0.000 0.217 82 A C 2.335 179.413 177.584 -0.843 0.000 1.198 82 A CA 2.222 53.464 52.037 -1.325 0.000 0.629 82 A CB -1.443 16.606 19.000 -1.585 0.000 0.830 82 A HN 0.571 nan 8.150 nan 0.000 0.446 83 F N 1.835 121.467 119.950 -0.529 0.000 2.069 83 F HA -0.243 4.285 4.527 0.003 0.000 0.298 83 F C 2.818 178.491 175.800 -0.211 0.000 1.113 83 F CA 2.791 60.637 58.000 -0.257 0.000 1.214 83 F CB -0.655 38.202 39.000 -0.239 0.000 0.978 83 F HN 0.360 nan 8.300 nan 0.000 0.474 84 T N -2.824 111.610 114.554 -0.199 0.000 2.881 84 T HA -0.138 4.214 4.350 0.002 0.000 0.270 84 T C 2.087 176.678 174.700 -0.182 0.000 1.068 84 T CA 1.358 63.340 62.100 -0.198 0.000 1.131 84 T CB -0.783 67.952 68.868 -0.222 0.000 0.871 84 T HN 0.253 nan 8.240 nan 0.000 0.479 85 S N 1.303 116.871 115.700 -0.220 0.000 2.383 85 S HA 0.082 4.554 4.470 0.002 0.000 0.227 85 S C 1.792 176.265 174.600 -0.211 0.000 1.026 85 S CA 0.626 58.753 58.200 -0.122 0.000 0.981 85 S CB -0.320 62.875 63.200 -0.008 0.000 0.818 85 S HN 0.238 nan 8.310 nan 0.000 0.472 86 L N -0.680 120.263 121.223 -0.466 0.000 2.162 86 L HA 0.155 4.496 4.340 0.002 0.000 0.205 86 L C 1.359 177.621 176.870 -1.013 0.000 1.086 86 L CA 1.281 55.604 54.840 -0.862 0.000 0.778 86 L CB -0.913 40.226 42.059 -1.534 0.000 0.928 86 L HN 0.507 nan 8.230 nan 0.000 0.446 87 W N -1.092 119.931 121.300 -0.463 0.000 2.324 87 W HA 0.483 5.145 4.660 0.002 0.000 0.316 87 W C 1.036 177.412 176.519 -0.239 0.000 0.927 87 W CA 0.468 57.581 57.345 -0.387 0.000 1.438 87 W CB -0.270 28.841 29.460 -0.581 0.000 1.085 87 W HN 0.181 nan 8.180 nan 0.000 0.532 88 G N 2.120 110.899 108.800 -0.035 0.000 2.697 88 G HA2 -0.340 3.621 3.960 0.002 0.000 0.240 88 G HA3 -0.340 3.621 3.960 0.002 0.000 0.240 88 G C -0.847 174.157 174.900 0.173 0.000 1.346 88 G CA -0.388 44.767 45.100 0.091 0.000 0.887 88 G HN 0.090 nan 8.290 nan 0.000 0.569 89 F N 2.565 122.586 119.950 0.119 0.000 2.541 89 F HA 0.497 5.025 4.527 0.002 0.000 0.347 89 F C 0.302 176.200 175.800 0.163 0.000 1.242 89 F CA -0.163 57.918 58.000 0.135 0.000 1.123 89 F CB 0.343 39.501 39.000 0.263 0.000 1.354 89 F HN 0.344 nan 8.300 nan 0.000 0.621 90 D N 8.163 128.474 120.400 -0.148 0.000 2.378 90 D HA 0.252 4.893 4.640 0.002 0.000 0.265 90 D C -2.090 174.068 176.300 -0.236 0.000 1.229 90 D CA -1.824 52.099 54.000 -0.128 0.000 0.914 90 D CB 1.713 42.543 40.800 0.050 0.000 1.140 90 D HN 0.191 nan 8.370 nan 0.000 0.516 91 P HA -0.147 nan 4.420 nan 0.000 0.216 91 P C 1.215 178.373 177.300 -0.238 0.000 1.150 91 P CA 0.924 63.797 63.100 -0.378 0.000 0.843 91 P CB 0.538 32.041 31.700 -0.328 0.000 0.787 92 E N -0.268 119.830 120.200 -0.171 0.000 2.077 92 E HA -0.163 4.189 4.350 0.002 0.000 0.193 92 E C 1.869 178.376 176.600 -0.155 0.000 0.989 92 E CA 1.069 57.388 56.400 -0.135 0.000 0.800 92 E CB -0.475 29.168 29.700 -0.095 0.000 0.746 92 E HN 0.158 nan 8.360 nan 0.000 0.452 93 I N 0.770 121.248 120.570 -0.154 0.000 2.546 93 I HA -0.147 4.024 4.170 0.002 0.000 0.255 93 I C 2.510 178.518 176.117 -0.183 0.000 1.163 93 I CA 0.611 61.776 61.300 -0.225 0.000 1.457 93 I CB -0.256 37.520 38.000 -0.374 0.000 1.092 93 I HN 0.180 nan 8.210 nan 0.000 0.434 94 A N 1.284 123.994 122.820 -0.184 0.000 1.940 94 A HA -0.232 4.089 4.320 0.002 0.000 0.219 94 A C 2.217 179.572 177.584 -0.381 0.000 1.176 94 A CA 1.607 53.304 52.037 -0.566 0.000 0.631 94 A CB -0.454 18.074 19.000 -0.786 0.000 0.814 94 A HN 0.349 nan 8.150 nan 0.000 0.446 95 K N -0.456 119.784 120.400 -0.267 0.000 2.442 95 K HA -0.075 4.246 4.320 0.002 0.000 0.198 95 K C 1.365 177.857 176.600 -0.180 0.000 1.044 95 K CA 1.448 57.613 56.287 -0.203 0.000 0.948 95 K CB -0.212 32.194 32.500 -0.157 0.000 0.762 95 K HN 0.728 nan 8.250 nan 0.000 0.472 96 T N -1.989 112.448 114.554 -0.196 0.000 3.085 96 T HA 0.190 4.541 4.350 0.002 0.000 0.264 96 T C 0.268 174.861 174.700 -0.178 0.000 1.019 96 T CA -0.530 61.466 62.100 -0.173 0.000 0.910 96 T CB 0.331 69.093 68.868 -0.176 0.000 1.059 96 T HN -0.202 nan 8.240 nan 0.000 0.542 97 K N 1.777 122.063 120.400 -0.191 0.000 2.350 97 K HA 0.762 5.083 4.320 0.002 0.000 0.241 97 K C -0.453 176.045 176.600 -0.170 0.000 0.994 97 K CA -0.982 55.215 56.287 -0.151 0.000 0.839 97 K CB 2.659 35.118 32.500 -0.069 0.000 1.244 97 K HN 0.514 nan 8.250 nan 0.000 0.443 98 I N -2.474 117.990 120.570 -0.176 0.000 2.913 98 I HA 0.504 4.676 4.170 0.002 0.000 0.302 98 I C -0.954 175.006 176.117 -0.262 0.000 1.246 98 I CA -1.198 59.948 61.300 -0.257 0.000 1.010 98 I CB 2.410 40.166 38.000 -0.406 0.000 1.259 98 I HN 0.231 nan 8.210 nan 0.000 0.434 99 V N 3.337 123.113 119.914 -0.229 0.000 2.376 99 V HA 0.546 4.667 4.120 0.002 0.000 0.287 99 V C -1.498 174.478 176.094 -0.196 0.000 1.015 99 V CA -0.245 61.922 62.300 -0.221 0.000 0.834 99 V CB 0.893 32.584 31.823 -0.220 0.000 1.001 99 V HN 0.676 nan 8.190 nan 0.000 0.428 100 Y N 4.994 125.230 120.300 -0.107 0.000 2.335 100 Y HA 0.577 5.129 4.550 0.002 0.000 0.331 100 Y C 0.056 175.870 175.900 -0.143 0.000 1.094 100 Y CA -0.626 57.446 58.100 -0.047 0.000 1.253 100 Y CB 1.072 39.525 38.460 -0.011 0.000 1.203 100 Y HN 0.665 nan 8.280 nan 0.000 0.508 101 F N 3.889 123.959 119.950 0.200 0.000 2.404 101 F HA 0.226 4.754 4.527 0.002 0.000 0.358 101 F C 0.959 176.824 175.800 0.110 0.000 1.120 101 F CA -0.179 57.900 58.000 0.131 0.000 1.144 101 F CB 1.017 40.072 39.000 0.092 0.000 1.133 101 F HN 0.591 nan 8.300 nan 0.000 0.495 102 M N 0.991 120.709 119.600 0.196 0.000 2.248 102 M HA 0.053 4.535 4.480 0.002 0.000 0.265 102 M C 0.543 176.923 176.300 0.135 0.000 1.079 102 M CA 0.826 56.203 55.300 0.129 0.000 1.150 102 M CB 0.037 32.684 32.600 0.079 0.000 1.366 102 M HN 0.586 nan 8.290 nan 0.000 0.433 103 T N -1.549 113.108 114.554 0.172 0.000 2.864 103 T HA 0.738 5.089 4.350 0.002 0.000 0.299 103 T C -0.787 174.004 174.700 0.152 0.000 1.166 103 T CA -0.894 61.286 62.100 0.133 0.000 1.007 103 T CB 2.213 71.138 68.868 0.096 0.000 1.219 103 T HN 0.066 nan 8.240 nan 0.000 0.506 104 I N 1.007 121.634 120.570 0.096 0.000 2.569 104 I HA 0.547 4.718 4.170 0.002 0.000 0.290 104 I C -1.041 175.104 176.117 0.046 0.000 1.088 104 I CA -0.690 60.650 61.300 0.066 0.000 1.047 104 I CB 2.207 40.229 38.000 0.036 0.000 1.237 104 I HN 0.714 nan 8.210 nan 0.000 0.421 105 D N 4.520 124.940 120.400 0.034 0.000 2.570 105 D HA 0.279 4.920 4.640 0.002 0.000 0.244 105 D C -0.794 175.504 176.300 -0.003 0.000 1.178 105 D CA -0.588 53.424 54.000 0.020 0.000 0.881 105 D CB 2.557 43.376 40.800 0.031 0.000 1.453 105 D HN 0.410 nan 8.370 nan 0.000 0.447 106 K N 0.033 120.427 120.400 -0.010 0.000 3.177 106 K HA -0.184 4.137 4.320 0.002 0.000 0.266 106 K C -0.080 176.478 176.600 -0.070 0.000 0.937 106 K CA 0.206 56.477 56.287 -0.028 0.000 0.702 106 K CB -1.272 31.220 32.500 -0.013 0.000 1.365 106 K HN 0.234 nan 8.250 nan 0.000 0.466 107 V N -0.194 119.655 119.914 -0.109 0.000 2.567 107 V HA 0.492 4.613 4.120 0.002 0.000 0.289 107 V C -0.212 175.690 176.094 -0.320 0.000 1.049 107 V CA -0.267 61.888 62.300 -0.241 0.000 0.969 107 V CB 1.280 32.932 31.823 -0.284 0.000 0.995 107 V HN 0.323 nan 8.190 nan 0.000 0.471 108 K N 5.646 125.787 120.400 -0.432 0.000 2.501 108 K HA 0.568 4.890 4.320 0.002 0.000 0.252 108 K C -1.763 174.566 176.600 -0.453 0.000 0.934 108 K CA -0.226 55.866 56.287 -0.326 0.000 0.797 108 K CB 2.412 34.837 32.500 -0.126 0.000 1.270 108 K HN 0.630 nan 8.250 nan 0.000 0.431 109 F N 2.006 121.986 119.950 0.050 0.000 2.402 109 F HA 0.424 4.953 4.527 0.003 0.000 0.355 109 F C 1.279 177.111 175.800 0.053 0.000 1.123 109 F CA -0.648 57.388 58.000 0.059 0.000 1.021 109 F CB 1.547 40.590 39.000 0.071 0.000 1.160 109 F HN 0.394 nan 8.300 nan 0.000 0.451 110 R N 2.285 122.901 120.500 0.194 0.000 2.123 110 R HA 0.397 4.738 4.340 0.002 0.000 0.209 110 R C -0.183 176.190 176.300 0.122 0.000 1.078 110 R CA 0.555 56.729 56.100 0.124 0.000 1.028 110 R CB 0.547 30.891 30.300 0.074 0.000 0.939 110 R HN 0.460 nan 8.270 nan 0.000 0.463 111 I N 2.640 123.293 120.570 0.137 0.000 2.533 111 I HA 0.304 4.475 4.170 0.002 0.000 0.290 111 I C -2.345 173.854 176.117 0.137 0.000 1.056 111 I CA -2.705 58.663 61.300 0.112 0.000 1.057 111 I CB 2.424 40.473 38.000 0.081 0.000 1.240 111 I HN -0.101 nan 8.210 nan 0.000 0.423 112 P HA 0.127 nan 4.420 nan 0.000 0.269 112 P C -0.760 176.627 177.300 0.145 0.000 1.215 112 P CA -0.133 63.050 63.100 0.138 0.000 0.780 112 P CB 1.243 33.018 31.700 0.125 0.000 0.898 113 V N 2.510 122.538 119.914 0.191 0.000 2.435 113 V HA 0.530 4.651 4.120 0.002 0.000 0.290 113 V C 0.812 177.046 176.094 0.233 0.000 1.030 113 V CA -0.090 62.323 62.300 0.189 0.000 0.881 113 V CB 1.360 33.323 31.823 0.234 0.000 0.983 113 V HN 0.917 nan 8.190 nan 0.000 0.445 114 T N 2.940 117.581 114.554 0.146 0.000 2.865 114 T HA 0.630 4.982 4.350 0.002 0.000 0.294 114 T C -3.167 171.550 174.700 0.029 0.000 1.119 114 T CA -2.537 59.633 62.100 0.116 0.000 1.007 114 T CB 2.161 71.068 68.868 0.064 0.000 1.225 114 T HN 0.328 nan 8.240 nan 0.000 0.515 115 P HA 0.313 nan 4.420 nan 0.000 0.262 115 P C 1.074 178.356 177.300 -0.031 0.000 1.182 115 P CA 1.661 64.704 63.100 -0.095 0.000 0.761 115 P CB 0.154 31.753 31.700 -0.168 0.000 0.795 116 G N 1.795 110.590 108.800 -0.010 0.000 2.213 116 G HA2 -0.163 3.798 3.960 0.002 0.000 0.226 116 G HA3 -0.163 3.798 3.960 0.002 0.000 0.226 116 G C -0.074 174.814 174.900 -0.021 0.000 0.992 116 G CA -0.382 44.711 45.100 -0.011 0.000 0.632 116 G HN 0.489 nan 8.290 nan 0.000 0.511 117 D N 0.043 120.428 120.400 -0.026 0.000 2.283 117 D HA 0.527 5.168 4.640 0.002 0.000 0.248 117 D C 0.592 176.852 176.300 -0.068 0.000 1.072 117 D CA -0.262 53.712 54.000 -0.043 0.000 0.929 117 D CB 1.054 41.833 40.800 -0.035 0.000 1.182 117 D HN 0.339 nan 8.370 nan 0.000 0.433 118 R N 2.262 122.709 120.500 -0.089 0.000 2.278 118 R HA 0.274 4.616 4.340 0.002 0.000 0.322 118 R C -0.970 175.247 176.300 -0.138 0.000 1.058 118 R CA -0.771 55.258 56.100 -0.119 0.000 0.991 118 R CB 0.013 30.191 30.300 -0.203 0.000 1.140 118 R HN 0.206 nan 8.270 nan 0.000 0.518 119 L N 3.679 124.806 121.223 -0.160 0.000 2.385 119 L HA 0.214 4.555 4.340 0.002 0.000 0.281 119 L C -0.368 176.288 176.870 -0.357 0.000 1.106 119 L CA 0.572 55.255 54.840 -0.262 0.000 0.856 119 L CB 0.873 42.715 42.059 -0.363 0.000 1.186 119 L HN 0.590 nan 8.230 nan 0.000 0.453 120 E N 4.392 124.442 120.200 -0.250 0.000 2.134 120 E HA 0.227 4.578 4.350 0.002 0.000 0.278 120 E C -1.455 175.069 176.600 -0.128 0.000 0.959 120 E CA -0.652 55.656 56.400 -0.152 0.000 0.783 120 E CB 0.614 30.323 29.700 0.014 0.000 1.095 120 E HN 0.570 nan 8.360 nan 0.000 0.399 121 Y N 2.788 123.125 120.300 0.063 0.000 2.313 121 Y HA 0.234 4.785 4.550 0.002 0.000 0.332 121 Y C 0.220 176.094 175.900 -0.043 0.000 1.071 121 Y CA -0.586 57.547 58.100 0.055 0.000 1.169 121 Y CB 1.011 39.477 38.460 0.010 0.000 1.192 121 Y HN 0.422 nan 8.280 nan 0.000 0.487 122 H N 5.015 124.193 119.070 0.179 0.000 2.786 122 H HA 0.300 4.857 4.556 0.002 0.000 0.284 122 H C -1.043 174.351 175.328 0.110 0.000 1.104 122 H CA -0.486 55.632 56.048 0.116 0.000 1.339 122 H CB 0.979 30.786 29.762 0.076 0.000 1.427 122 H HN 0.394 nan 8.280 nan 0.000 0.497 123 L N 2.300 123.621 121.223 0.164 0.000 2.334 123 L HA 0.412 4.753 4.340 0.002 0.000 0.273 123 L C 0.371 177.319 176.870 0.131 0.000 1.013 123 L CA -0.383 54.541 54.840 0.139 0.000 0.816 123 L CB 2.148 44.274 42.059 0.112 0.000 1.278 123 L HN 0.662 nan 8.230 nan 0.000 0.431 124 E N 1.330 121.608 120.200 0.130 0.000 2.314 124 E HA 0.421 4.773 4.350 0.002 0.000 0.272 124 E C -1.610 175.073 176.600 0.139 0.000 0.884 124 E CA -0.653 55.823 56.400 0.126 0.000 0.753 124 E CB 2.716 32.481 29.700 0.109 0.000 1.213 124 E HN 0.255 nan 8.360 nan 0.000 0.432 125 V N 5.746 125.752 119.914 0.154 0.000 2.479 125 V HA 0.030 4.151 4.120 0.002 0.000 0.281 125 V C 1.227 177.392 176.094 0.118 0.000 1.031 125 V CA 0.291 62.697 62.300 0.178 0.000 1.038 125 V CB 0.641 32.592 31.823 0.213 0.000 0.981 125 V HN 0.780 nan 8.190 nan 0.000 0.478 126 L N 3.610 124.898 121.223 0.109 0.000 2.298 126 L HA 0.297 4.638 4.340 0.002 0.000 0.209 126 L C 0.988 177.885 176.870 0.044 0.000 1.084 126 L CA 0.786 55.669 54.840 0.072 0.000 0.816 126 L CB 0.114 42.216 42.059 0.073 0.000 0.967 126 L HN 0.595 nan 8.230 nan 0.000 0.460 127 K N -0.786 119.639 120.400 0.042 0.000 2.598 127 K HA 0.228 4.549 4.320 0.002 0.000 0.271 127 K C -1.637 174.934 176.600 -0.049 0.000 0.947 127 K CA -0.617 55.665 56.287 -0.008 0.000 0.854 127 K CB 1.757 34.253 32.500 -0.007 0.000 1.401 127 K HN -0.037 nan 8.250 nan 0.000 0.415 128 H N 2.969 121.854 119.070 -0.308 0.000 3.172 128 H HA 0.336 4.893 4.556 0.002 0.000 0.322 128 H C -1.556 173.509 175.328 -0.438 0.000 1.003 128 H CA -0.808 54.878 56.048 -0.604 0.000 1.466 128 H CB 1.208 30.352 29.762 -1.030 0.000 1.673 128 H HN 0.245 nan 8.280 nan 0.000 0.512 129 K N 3.945 124.195 120.400 -0.251 0.000 2.575 129 K HA 0.358 4.679 4.320 0.002 0.000 0.236 129 K C 0.407 176.902 176.600 -0.174 0.000 0.976 129 K CA 0.576 56.710 56.287 -0.254 0.000 0.985 129 K CB 1.173 33.591 32.500 -0.136 0.000 1.198 129 K HN 1.032 nan 8.250 nan 0.000 0.464 130 G N 2.442 111.087 108.800 -0.258 0.000 2.523 130 G HA2 -0.313 3.648 3.960 0.002 0.000 0.271 130 G HA3 -0.313 3.648 3.960 0.002 0.000 0.271 130 G C 0.612 175.560 174.900 0.081 0.000 1.146 130 G CA 0.113 45.162 45.100 -0.084 0.000 0.961 130 G HN 0.410 nan 8.290 nan 0.000 0.549 131 M N 0.758 120.429 119.600 0.119 0.000 2.561 131 M HA 0.312 4.793 4.480 0.002 0.000 0.238 131 M C 0.866 177.322 176.300 0.261 0.000 1.131 131 M CA 0.629 56.060 55.300 0.219 0.000 1.046 131 M CB -0.418 32.286 32.600 0.173 0.000 1.532 131 M HN 0.316 nan 8.290 nan 0.000 0.497 132 I N -0.179 120.482 120.570 0.153 0.000 2.331 132 I HA 0.170 4.341 4.170 0.002 0.000 0.292 132 I C -1.030 175.126 176.117 0.065 0.000 0.998 132 I CA -0.407 60.976 61.300 0.139 0.000 1.267 132 I CB 0.362 38.401 38.000 0.064 0.000 1.386 132 I HN 0.180 nan 8.210 nan 0.000 0.476 133 W N 5.070 126.361 121.300 -0.015 0.000 2.600 133 W HA 0.483 5.145 4.660 0.003 0.000 0.325 133 W C 0.101 176.619 176.519 -0.001 0.000 1.034 133 W CA -0.484 56.835 57.345 -0.043 0.000 1.226 133 W CB 1.154 30.527 29.460 -0.145 0.000 1.379 133 W HN 0.396 nan 8.180 nan 0.000 0.466 134 Q N 3.411 123.335 119.800 0.207 0.000 2.368 134 Q HA 0.548 4.889 4.340 0.002 0.000 0.263 134 Q C -0.712 175.401 176.000 0.189 0.000 1.009 134 Q CA -0.522 55.383 55.803 0.170 0.000 0.818 134 Q CB 1.468 30.267 28.738 0.102 0.000 1.239 134 Q HN 0.519 nan 8.270 nan 0.000 0.464 135 V N 0.264 120.305 119.914 0.210 0.000 2.919 135 V HA 1.073 5.194 4.120 0.002 0.000 0.316 135 V C -0.192 175.992 176.094 0.149 0.000 1.077 135 V CA -0.383 62.032 62.300 0.191 0.000 0.977 135 V CB 1.810 33.763 31.823 0.216 0.000 1.039 135 V HN 0.727 nan 8.190 nan 0.000 0.441 136 G N -0.516 108.359 108.800 0.124 0.000 2.677 136 G HA2 0.916 4.878 3.960 0.002 0.000 0.291 136 G HA3 0.916 4.878 3.960 0.002 0.000 0.291 136 G C -0.435 174.524 174.900 0.097 0.000 1.435 136 G CA 0.101 45.259 45.100 0.096 0.000 0.826 136 G HN 1.873 nan 8.290 nan 0.000 0.491 137 G N -1.239 107.612 108.800 0.085 0.000 2.404 137 G HA2 0.733 4.694 3.960 0.002 0.000 0.253 137 G HA3 0.733 4.694 3.960 0.002 0.000 0.253 137 G C -0.393 174.561 174.900 0.089 0.000 1.253 137 G CA 1.136 46.297 45.100 0.100 0.000 0.917 137 G HN 1.965 nan 8.290 nan 0.000 0.480 138 T N -2.414 112.216 114.554 0.127 0.000 2.865 138 T HA 0.886 5.237 4.350 0.002 0.000 0.294 138 T C -0.462 174.345 174.700 0.179 0.000 1.119 138 T CA 0.225 62.387 62.100 0.104 0.000 1.007 138 T CB 1.714 70.602 68.868 0.034 0.000 1.225 138 T HN 2.196 nan 8.240 nan 0.000 0.515 139 A N 0.952 123.857 122.820 0.141 0.000 2.331 139 A HA 0.765 5.086 4.320 0.002 0.000 0.320 139 A C -0.526 177.101 177.584 0.072 0.000 1.138 139 A CA -0.758 51.361 52.037 0.137 0.000 0.790 139 A CB 1.105 20.202 19.000 0.162 0.000 1.206 139 A HN 0.806 nan 8.150 nan 0.000 0.470 140 Q N 0.432 120.262 119.800 0.050 0.000 2.423 140 Q HA 0.680 5.022 4.340 0.002 0.000 0.278 140 Q C -1.500 174.491 176.000 -0.016 0.000 1.097 140 Q CA -0.900 54.909 55.803 0.010 0.000 0.809 140 Q CB 2.997 31.719 28.738 -0.026 0.000 1.391 140 Q HN 0.482 nan 8.270 nan 0.000 0.428 141 V N 1.819 121.721 119.914 -0.020 0.000 2.525 141 V HA 0.164 4.285 4.120 0.002 0.000 0.299 141 V C -0.546 175.529 176.094 -0.032 0.000 1.034 141 V CA -0.492 61.787 62.300 -0.035 0.000 0.863 141 V CB 1.624 33.435 31.823 -0.021 0.000 0.999 141 V HN 0.940 nan 8.190 nan 0.000 0.423 142 D N 4.233 124.605 120.400 -0.045 0.000 2.689 142 D HA -0.172 4.469 4.640 0.002 0.000 0.237 142 D C 1.325 177.605 176.300 -0.032 0.000 1.148 142 D CA 2.125 56.101 54.000 -0.040 0.000 0.656 142 D CB -1.016 39.764 40.800 -0.032 0.000 1.050 142 D HN 1.546 nan 8.370 nan 0.000 0.426 143 G N -0.541 108.239 108.800 -0.034 0.000 2.212 143 G HA2 -0.374 3.588 3.960 0.002 0.000 0.266 143 G HA3 -0.374 3.588 3.960 0.002 0.000 0.266 143 G C 0.388 175.261 174.900 -0.046 0.000 0.978 143 G CA 0.841 45.916 45.100 -0.041 0.000 0.632 143 G HN 0.610 nan 8.290 nan 0.000 0.537 144 K N 0.345 120.726 120.400 -0.032 0.000 2.130 144 K HA 0.574 4.896 4.320 0.002 0.000 0.268 144 K C 0.159 176.748 176.600 -0.020 0.000 0.983 144 K CA -0.851 55.422 56.287 -0.023 0.000 0.893 144 K CB 2.658 35.154 32.500 -0.007 0.000 1.066 144 K HN 0.003 nan 8.250 nan 0.000 0.450 145 V N 3.725 123.628 119.914 -0.019 0.000 2.446 145 V HA -0.045 4.076 4.120 0.002 0.000 0.276 145 V C 1.245 177.355 176.094 0.027 0.000 1.030 145 V CA 0.081 62.377 62.300 -0.007 0.000 1.033 145 V CB 0.710 32.524 31.823 -0.015 0.000 0.993 145 V HN 0.757 nan 8.190 nan 0.000 0.477 146 V N 2.313 122.258 119.914 0.052 0.000 3.565 146 V HA 0.736 4.858 4.120 0.002 0.000 0.260 146 V C 0.633 176.813 176.094 0.144 0.000 1.231 146 V CA 0.799 63.158 62.300 0.100 0.000 1.100 146 V CB 0.132 32.022 31.823 0.111 0.000 0.807 146 V HN 0.905 nan 8.190 nan 0.000 0.454 147 A N -0.260 122.618 122.820 0.096 0.000 2.612 147 A HA 0.811 5.133 4.320 0.002 0.000 0.293 147 A C -1.129 176.442 177.584 -0.022 0.000 1.075 147 A CA -0.708 51.349 52.037 0.033 0.000 0.680 147 A CB 1.531 20.612 19.000 0.135 0.000 1.279 147 A HN 0.426 nan 8.150 nan 0.000 0.411 148 E N -0.449 119.681 120.200 -0.117 0.000 2.343 148 E HA 0.775 5.126 4.350 0.002 0.000 0.270 148 E C -0.674 175.861 176.600 -0.108 0.000 0.895 148 E CA -0.827 55.529 56.400 -0.073 0.000 0.767 148 E CB 2.531 32.191 29.700 -0.067 0.000 1.248 148 E HN 1.471 nan 8.360 nan 0.000 0.440 149 A N 1.814 124.608 122.820 -0.043 0.000 2.590 149 A HA 0.427 4.748 4.320 0.002 0.000 0.296 149 A C -1.602 175.988 177.584 0.011 0.000 1.050 149 A CA -0.792 51.221 52.037 -0.039 0.000 0.697 149 A CB 1.369 20.340 19.000 -0.048 0.000 1.277 149 A HN 0.549 nan 8.150 nan 0.000 0.411 150 E N 0.154 120.366 120.200 0.020 0.000 2.238 150 E HA 0.719 5.071 4.350 0.002 0.000 0.267 150 E C -1.651 174.998 176.600 0.082 0.000 0.887 150 E CA -0.693 55.741 56.400 0.057 0.000 0.769 150 E CB 2.309 32.039 29.700 0.051 0.000 1.187 150 E HN 0.470 nan 8.360 nan 0.000 0.416 151 L N 1.681 122.988 121.223 0.141 0.000 2.472 151 L HA 0.477 4.819 4.340 0.002 0.000 0.260 151 L C -0.740 176.303 176.870 0.288 0.000 0.963 151 L CA -0.637 54.342 54.840 0.231 0.000 0.829 151 L CB 1.960 44.177 42.059 0.263 0.000 1.348 151 L HN 0.312 nan 8.230 nan 0.000 0.408 152 K N 1.479 122.051 120.400 0.287 0.000 2.324 152 K HA 0.956 5.277 4.320 0.002 0.000 0.253 152 K C -1.412 175.255 176.600 0.112 0.000 0.932 152 K CA -0.423 55.977 56.287 0.190 0.000 0.799 152 K CB 2.106 34.685 32.500 0.131 0.000 1.154 152 K HN 0.796 nan 8.250 nan 0.000 0.425 153 A N 3.908 126.703 122.820 -0.043 0.000 2.479 153 A HA 0.686 5.008 4.320 0.002 0.000 0.296 153 A C -1.510 176.052 177.584 -0.038 0.000 1.121 153 A CA -0.938 50.921 52.037 -0.297 0.000 0.743 153 A CB 1.766 20.183 19.000 -0.971 0.000 1.323 153 A HN 0.769 nan 8.150 nan 0.000 0.415 154 M N 1.772 121.367 119.600 -0.007 0.000 2.393 154 M HA 0.503 4.984 4.480 0.002 0.000 0.316 154 M C -1.670 174.691 176.300 0.103 0.000 1.087 154 M CA -0.783 54.594 55.300 0.129 0.000 0.937 154 M CB 1.081 33.799 32.600 0.196 0.000 1.668 154 M HN 0.566 nan 8.290 nan 0.000 0.438 155 I N 3.538 124.204 120.570 0.160 0.000 2.365 155 I HA 0.629 4.800 4.170 0.002 0.000 0.291 155 I C 0.109 176.304 176.117 0.130 0.000 1.004 155 I CA -0.188 61.187 61.300 0.126 0.000 1.311 155 I CB 0.749 38.885 38.000 0.226 0.000 1.401 155 I HN 0.810 nan 8.210 nan 0.000 0.491 156 A N 5.254 128.097 122.820 0.038 0.000 2.569 156 A HA 0.638 4.959 4.320 0.002 0.000 0.290 156 A C -0.768 176.800 177.584 -0.026 0.000 1.136 156 A CA -0.646 51.411 52.037 0.034 0.000 0.710 156 A CB 1.464 20.491 19.000 0.045 0.000 1.303 156 A HN 0.592 nan 8.150 nan 0.000 0.413 157 E N 0.530 120.727 120.200 -0.004 0.000 2.259 157 E HA 0.468 4.820 4.350 0.002 0.000 0.281 157 E C 0.351 176.910 176.600 -0.068 0.000 1.027 157 E CA -0.274 56.103 56.400 -0.038 0.000 0.838 157 E CB 0.652 30.345 29.700 -0.011 0.000 1.066 157 E HN 0.553 nan 8.360 nan 0.000 0.401 158 R N 2.506 122.945 120.500 -0.102 0.000 2.919 158 R HA 0.160 4.501 4.340 0.002 0.000 0.284 158 R C -0.092 176.170 176.300 -0.064 0.000 1.104 158 R CA 0.711 56.747 56.100 -0.106 0.000 1.207 158 R CB 0.381 30.608 30.300 -0.122 0.000 1.162 158 R HN 0.845 nan 8.270 nan 0.000 0.561 159 E N 0.000 120.168 120.200 -0.054 0.000 2.725 159 E HA 0.000 4.351 4.350 0.002 0.000 0.291 159 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 159 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440