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 1til_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRNEMHLQFS ARSENESFAR VTVAAFVAQL DPTMDELTEI KTVVSEAVTN DATA SEQUENCE AIIHGYNNDP NGIVSISVII EDGVVHLTVR DEGVGIPDIE EARQPLFTTK DATA SEQUENCE PELERSGMGF TIMENFMDEV IVESEVNKGT TVYLKKHIVK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.011 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 R N 1.330 121.838 120.500 0.014 0.000 2.907 2 R HA 0.555 4.895 4.340 0.000 0.000 0.246 2 R C -2.283 174.046 176.300 0.048 0.000 1.082 2 R CA -0.324 55.797 56.100 0.035 0.000 1.003 2 R CB 0.959 31.279 30.300 0.033 0.000 1.261 2 R HN 0.738 nan 8.270 nan 0.000 0.474 3 N N 1.602 120.358 118.700 0.095 0.000 3.997 3 N HA 0.222 4.963 4.740 0.000 0.000 0.209 3 N C -2.171 173.514 175.510 0.292 0.000 1.108 3 N CA -0.180 52.967 53.050 0.161 0.000 1.020 3 N CB 1.381 39.917 38.487 0.081 0.000 1.628 3 N HN 0.696 nan 8.380 nan 0.000 0.588 4 E N 2.386 122.770 120.200 0.305 0.000 2.390 4 E HA 0.649 4.999 4.350 0.000 0.000 0.277 4 E C -1.245 175.359 176.600 0.006 0.000 0.939 4 E CA -0.917 55.581 56.400 0.164 0.000 0.769 4 E CB 2.498 32.258 29.700 0.101 0.000 1.251 4 E HN 0.459 nan 8.360 nan 0.000 0.450 5 M N 2.396 121.739 119.600 -0.429 0.000 2.531 5 M HA 0.406 4.886 4.480 0.000 0.000 0.286 5 M C -2.200 173.775 176.300 -0.541 0.000 1.232 5 M CA -0.398 54.630 55.300 -0.453 0.000 0.877 5 M CB 2.512 34.542 32.600 -0.951 0.000 1.726 5 M HN 0.855 nan 8.290 nan 0.000 0.463 6 H N 3.339 122.310 119.070 -0.165 0.000 2.759 6 H HA 0.631 5.187 4.556 0.000 0.000 0.354 6 H C -1.617 173.685 175.328 -0.043 0.000 1.074 6 H CA -0.721 55.269 56.048 -0.096 0.000 1.226 6 H CB 2.655 32.385 29.762 -0.054 0.000 1.648 6 H HN 0.630 nan 8.280 nan 0.000 0.529 7 L N 2.527 123.795 121.223 0.075 0.000 2.370 7 L HA 0.408 4.748 4.340 0.000 0.000 0.266 7 L C -1.195 175.783 176.870 0.181 0.000 1.002 7 L CA -0.563 54.366 54.840 0.149 0.000 0.818 7 L CB 2.163 44.306 42.059 0.139 0.000 1.325 7 L HN 0.605 nan 8.230 nan 0.000 0.418 8 Q N 4.064 123.999 119.800 0.224 0.000 2.359 8 Q HA 0.799 5.139 4.340 0.000 0.000 0.274 8 Q C -1.670 174.475 176.000 0.241 0.000 1.074 8 Q CA -0.173 55.678 55.803 0.080 0.000 0.810 8 Q CB 2.480 31.231 28.738 0.022 0.000 1.342 8 Q HN 0.506 nan 8.270 nan 0.000 0.427 9 F N -2.458 117.537 119.950 0.075 0.000 2.703 9 F HA 0.675 5.202 4.527 0.000 0.000 0.308 9 F C -0.599 175.208 175.800 0.013 0.000 1.126 9 F CA -1.265 56.778 58.000 0.072 0.000 0.959 9 F CB 0.811 39.926 39.000 0.190 0.000 1.297 9 F HN 0.306 nan 8.300 nan 0.000 0.441 10 S N 0.720 116.506 115.700 0.143 0.000 2.558 10 S HA 0.370 4.840 4.470 0.000 0.000 0.287 10 S C 0.522 175.159 174.600 0.062 0.000 1.321 10 S CA 0.062 58.273 58.200 0.017 0.000 1.048 10 S CB 0.809 64.025 63.200 0.027 0.000 0.844 10 S HN 1.031 nan 8.310 nan 0.000 0.512 11 A N 2.561 125.326 122.820 -0.092 0.000 3.063 11 A HA 0.355 4.675 4.320 0.000 0.000 0.263 11 A C 0.406 178.021 177.584 0.052 0.000 1.736 11 A CA -0.117 51.903 52.037 -0.029 0.000 1.408 11 A CB -0.548 18.346 19.000 -0.177 0.000 1.108 11 A HN 0.496 nan 8.150 nan 0.000 0.621 12 R N 0.141 120.713 120.500 0.121 0.000 2.711 12 R HA 0.464 4.805 4.340 0.000 0.000 0.284 12 R C 1.234 177.595 176.300 0.102 0.000 0.968 12 R CA -0.019 56.132 56.100 0.085 0.000 0.924 12 R CB 0.992 31.327 30.300 0.058 0.000 1.162 12 R HN 0.386 nan 8.270 nan 0.000 0.465 13 S N 1.446 117.183 115.700 0.062 0.000 2.400 13 S HA -0.174 4.296 4.470 0.000 0.000 0.232 13 S C 0.979 175.606 174.600 0.044 0.000 1.025 13 S CA 1.356 59.586 58.200 0.050 0.000 0.993 13 S CB -0.277 62.938 63.200 0.026 0.000 0.808 13 S HN 0.687 nan 8.310 nan 0.000 0.478 14 E N 2.706 122.926 120.200 0.033 0.000 2.049 14 E HA -0.096 4.254 4.350 0.000 0.000 0.198 14 E C 1.504 178.120 176.600 0.027 0.000 1.007 14 E CA 1.325 57.736 56.400 0.018 0.000 0.809 14 E CB -0.517 29.181 29.700 -0.002 0.000 0.749 14 E HN 0.511 nan 8.360 nan 0.000 0.450 15 N N 1.092 119.815 118.700 0.039 0.000 2.666 15 N HA -0.116 4.624 4.740 0.000 0.000 0.194 15 N C 0.831 176.293 175.510 -0.079 0.000 1.220 15 N CA 0.500 53.553 53.050 0.005 0.000 0.928 15 N CB -0.005 38.482 38.487 -0.000 0.000 0.997 15 N HN 0.402 nan 8.380 nan 0.000 0.447 16 E N 0.087 120.288 120.200 0.003 0.000 2.051 16 E HA -0.079 4.271 4.350 0.000 0.000 0.189 16 E C 1.960 178.533 176.600 -0.045 0.000 0.979 16 E CA 1.129 57.526 56.400 -0.006 0.000 0.803 16 E CB 0.106 29.822 29.700 0.026 0.000 0.761 16 E HN 0.395 nan 8.360 nan 0.000 0.451 17 S N 1.170 116.862 115.700 -0.012 0.000 2.356 17 S HA -0.207 4.263 4.470 0.000 0.000 0.223 17 S C 1.988 176.570 174.600 -0.030 0.000 1.032 17 S CA 0.853 59.046 58.200 -0.011 0.000 1.005 17 S CB -0.689 62.520 63.200 0.014 0.000 0.867 17 S HN 0.318 nan 8.310 nan 0.000 0.449 18 F N 3.700 123.556 119.950 -0.156 0.000 2.087 18 F HA -0.115 4.412 4.527 0.000 0.000 0.299 18 F C 2.486 178.142 175.800 -0.239 0.000 1.100 18 F CA 0.983 58.864 58.000 -0.200 0.000 1.226 18 F CB -1.183 37.655 39.000 -0.270 0.000 0.983 18 F HN 0.291 nan 8.300 nan 0.000 0.479 19 A N 0.725 123.143 122.820 -0.669 0.000 1.902 19 A HA -0.178 4.142 4.320 0.000 0.000 0.217 19 A C 2.418 179.778 177.584 -0.374 0.000 1.181 19 A CA 1.712 53.347 52.037 -0.671 0.000 0.623 19 A CB -0.703 18.063 19.000 -0.391 0.000 0.818 19 A HN 0.494 nan 8.150 nan 0.000 0.443 20 R N -0.777 119.588 120.500 -0.223 0.000 2.062 20 R HA -0.070 4.270 4.340 0.000 0.000 0.231 20 R C 2.116 178.340 176.300 -0.126 0.000 1.136 20 R CA 1.446 57.470 56.100 -0.126 0.000 0.948 20 R CB -0.766 29.494 30.300 -0.065 0.000 0.845 20 R HN 0.374 nan 8.270 nan 0.000 0.430 21 V N 0.969 120.806 119.914 -0.128 0.000 2.282 21 V HA -0.309 3.811 4.120 0.000 0.000 0.249 21 V C 2.250 178.281 176.094 -0.105 0.000 1.057 21 V CA 2.358 64.609 62.300 -0.081 0.000 1.032 21 V CB -0.685 31.124 31.823 -0.024 0.000 0.645 21 V HN 0.461 nan 8.190 nan 0.000 0.447 22 T N 0.046 114.458 114.554 -0.237 0.000 2.569 22 T HA -0.190 4.160 4.350 0.000 0.000 0.263 22 T C 1.919 176.559 174.700 -0.099 0.000 1.074 22 T CA 1.919 63.888 62.100 -0.217 0.000 1.176 22 T CB -0.465 68.112 68.868 -0.486 0.000 0.863 22 T HN 0.263 nan 8.240 nan 0.000 0.410 23 V N 1.979 121.812 119.914 -0.135 0.000 2.453 23 V HA -0.238 3.882 4.120 0.000 0.000 0.252 23 V C 2.837 178.948 176.094 0.028 0.000 1.068 23 V CA 1.727 64.004 62.300 -0.037 0.000 1.070 23 V CB -1.391 30.397 31.823 -0.058 0.000 0.664 23 V HN 0.574 nan 8.190 nan 0.000 0.461 24 A N 0.129 122.940 122.820 -0.014 0.000 1.858 24 A HA -0.143 4.177 4.320 0.000 0.000 0.216 24 A C 2.490 180.083 177.584 0.015 0.000 1.190 24 A CA 2.293 54.327 52.037 -0.005 0.000 0.617 24 A CB -0.974 18.011 19.000 -0.024 0.000 0.827 24 A HN 0.592 nan 8.150 nan 0.000 0.443 25 A N -1.327 121.506 122.820 0.022 0.000 1.865 25 A HA -0.145 4.175 4.320 0.000 0.000 0.217 25 A C 2.107 179.721 177.584 0.050 0.000 1.191 25 A CA 1.805 53.861 52.037 0.031 0.000 0.623 25 A CB -0.848 18.177 19.000 0.042 0.000 0.826 25 A HN 0.683 nan 8.150 nan 0.000 0.444 26 F N 0.429 120.354 119.950 -0.042 0.000 2.216 26 F HA -0.118 4.409 4.527 0.000 0.000 0.300 26 F C 2.006 177.786 175.800 -0.033 0.000 1.085 26 F CA 1.801 59.780 58.000 -0.035 0.000 1.326 26 F CB 0.136 39.111 39.000 -0.042 0.000 1.027 26 F HN 0.032 nan 8.300 nan 0.000 0.497 27 V N -0.344 119.615 119.914 0.075 0.000 3.235 27 V HA -0.025 4.096 4.120 0.000 0.000 0.259 27 V C 2.499 178.556 176.094 -0.063 0.000 1.133 27 V CA 0.961 63.263 62.300 0.003 0.000 1.128 27 V CB -1.023 30.826 31.823 0.045 0.000 0.757 27 V HN 0.385 nan 8.190 nan 0.000 0.469 28 A N 0.051 122.835 122.820 -0.060 0.000 2.024 28 A HA -0.285 4.036 4.320 0.000 0.000 0.220 28 A C 2.024 179.555 177.584 -0.088 0.000 1.164 28 A CA 1.543 53.543 52.037 -0.062 0.000 0.643 28 A CB -0.503 18.469 19.000 -0.047 0.000 0.806 28 A HN 0.640 nan 8.150 nan 0.000 0.451 29 Q N -0.878 118.836 119.800 -0.143 0.000 2.615 29 Q HA 0.049 4.389 4.340 0.000 0.000 0.220 29 Q C 0.714 176.642 176.000 -0.120 0.000 0.981 29 Q CA 0.435 56.143 55.803 -0.158 0.000 0.939 29 Q CB -0.270 28.309 28.738 -0.266 0.000 0.982 29 Q HN 0.673 nan 8.270 nan 0.000 0.550 30 L N -0.309 120.858 121.223 -0.094 0.000 3.016 30 L HA 0.123 4.463 4.340 0.000 0.000 0.267 30 L C -0.390 176.450 176.870 -0.051 0.000 1.182 30 L CA -0.314 54.484 54.840 -0.071 0.000 0.997 30 L CB 0.612 42.629 42.059 -0.069 0.000 1.354 30 L HN 0.088 nan 8.230 nan 0.000 0.569 31 D N 1.856 122.226 120.400 -0.048 0.000 2.802 31 D HA -0.127 4.513 4.640 0.000 0.000 0.229 31 D C -2.027 174.255 176.300 -0.030 0.000 1.203 31 D CA 0.395 54.373 54.000 -0.036 0.000 0.712 31 D CB -0.305 40.477 40.800 -0.031 0.000 0.973 31 D HN 0.259 nan 8.370 nan 0.000 0.407 32 P HA 0.187 nan 4.420 nan 0.000 0.280 32 P C 0.239 177.522 177.300 -0.029 0.000 1.272 32 P CA -0.387 62.696 63.100 -0.028 0.000 0.819 32 P CB 0.806 32.487 31.700 -0.033 0.000 1.122 33 T N 1.028 115.564 114.554 -0.029 0.000 2.701 33 T HA 0.061 4.411 4.350 0.000 0.000 0.303 33 T C 1.765 176.439 174.700 -0.043 0.000 1.030 33 T CA -0.258 61.822 62.100 -0.033 0.000 1.010 33 T CB 0.006 68.853 68.868 -0.034 0.000 1.007 33 T HN 0.293 nan 8.240 nan 0.000 0.532 34 M N 0.808 120.383 119.600 -0.043 0.000 2.254 34 M HA -0.037 4.443 4.480 0.000 0.000 0.265 34 M C 1.726 177.983 176.300 -0.073 0.000 1.066 34 M CA 1.261 56.532 55.300 -0.048 0.000 1.123 34 M CB -1.092 31.485 32.600 -0.038 0.000 1.388 34 M HN 0.543 nan 8.290 nan 0.000 0.425 35 D N 0.561 120.912 120.400 -0.083 0.000 2.084 35 D HA -0.149 4.491 4.640 0.000 0.000 0.196 35 D C 1.862 178.060 176.300 -0.171 0.000 0.985 35 D CA 1.197 55.118 54.000 -0.132 0.000 0.826 35 D CB -0.227 40.505 40.800 -0.114 0.000 0.978 35 D HN 0.470 nan 8.370 nan 0.000 0.456 36 E N 0.614 120.743 120.200 -0.119 0.000 2.130 36 E HA -0.175 4.175 4.350 0.000 0.000 0.196 36 E C 2.365 178.901 176.600 -0.106 0.000 0.998 36 E CA 0.463 56.799 56.400 -0.106 0.000 0.806 36 E CB -0.140 29.527 29.700 -0.055 0.000 0.738 36 E HN 0.229 nan 8.360 nan 0.000 0.459 37 L N 0.529 121.700 121.223 -0.088 0.000 2.072 37 L HA -0.142 4.199 4.340 0.000 0.000 0.205 37 L C 2.484 179.302 176.870 -0.087 0.000 1.079 37 L CA 1.164 55.962 54.840 -0.070 0.000 0.752 37 L CB -0.139 41.889 42.059 -0.052 0.000 0.906 37 L HN 0.123 nan 8.230 nan 0.000 0.436 38 T N -0.683 113.800 114.554 -0.118 0.000 2.708 38 T HA -0.205 4.146 4.350 0.000 0.000 0.266 38 T C 1.606 176.192 174.700 -0.189 0.000 1.037 38 T CA 1.537 63.562 62.100 -0.126 0.000 1.146 38 T CB -0.154 68.634 68.868 -0.134 0.000 0.865 38 T HN 0.389 nan 8.240 nan 0.000 0.435 39 E N 0.570 120.542 120.200 -0.381 0.000 2.065 39 E HA -0.151 4.200 4.350 0.000 0.000 0.201 39 E C 2.203 178.738 176.600 -0.108 0.000 1.016 39 E CA 1.299 57.349 56.400 -0.583 0.000 0.818 39 E CB -0.341 28.971 29.700 -0.648 0.000 0.749 39 E HN 0.465 nan 8.360 nan 0.000 0.453 40 I N 1.140 121.666 120.570 -0.074 0.000 2.179 40 I HA -0.289 3.881 4.170 0.000 0.000 0.242 40 I C 2.358 178.484 176.117 0.015 0.000 1.088 40 I CA 1.143 62.442 61.300 -0.001 0.000 1.357 40 I CB -0.293 37.700 38.000 -0.013 0.000 1.051 40 I HN 0.075 nan 8.210 nan 0.000 0.409 41 K N 0.238 120.634 120.400 -0.007 0.000 2.063 41 K HA -0.162 4.158 4.320 0.000 0.000 0.208 41 K C 2.067 178.688 176.600 0.036 0.000 1.048 41 K CA 1.912 58.199 56.287 -0.000 0.000 0.928 41 K CB -0.578 31.915 32.500 -0.012 0.000 0.713 41 K HN 0.378 nan 8.250 nan 0.000 0.442 42 T N 1.650 116.252 114.554 0.081 0.000 2.614 42 T HA -0.111 4.239 4.350 0.000 0.000 0.263 42 T C 2.175 176.964 174.700 0.148 0.000 1.055 42 T CA 1.429 63.623 62.100 0.157 0.000 1.162 42 T CB -0.420 68.661 68.868 0.355 0.000 0.863 42 T HN -0.072 nan 8.240 nan 0.000 0.414 43 V N 1.445 121.478 119.914 0.198 0.000 2.317 43 V HA -0.196 3.925 4.120 0.000 0.000 0.251 43 V C 2.672 178.816 176.094 0.083 0.000 1.065 43 V CA 1.496 63.885 62.300 0.148 0.000 1.049 43 V CB -0.838 31.084 31.823 0.166 0.000 0.651 43 V HN 0.311 nan 8.190 nan 0.000 0.450 44 V N -0.780 119.171 119.914 0.061 0.000 2.295 44 V HA -0.255 3.865 4.120 0.000 0.000 0.246 44 V C 2.625 178.740 176.094 0.035 0.000 1.049 44 V CA 2.365 64.686 62.300 0.035 0.000 1.024 44 V CB -0.592 31.233 31.823 0.004 0.000 0.648 44 V HN 0.618 nan 8.190 nan 0.000 0.447 45 S N -0.927 114.791 115.700 0.031 0.000 2.368 45 S HA -0.209 4.261 4.470 0.000 0.000 0.225 45 S C 2.039 176.652 174.600 0.020 0.000 1.030 45 S CA 1.486 59.701 58.200 0.024 0.000 0.999 45 S CB -0.255 62.959 63.200 0.023 0.000 0.844 45 S HN 0.593 nan 8.310 nan 0.000 0.459 46 E N 1.391 121.602 120.200 0.017 0.000 2.038 46 E HA -0.099 4.251 4.350 0.000 0.000 0.195 46 E C 2.397 178.976 176.600 -0.036 0.000 1.000 46 E CA 1.393 57.781 56.400 -0.020 0.000 0.803 46 E CB -0.942 28.742 29.700 -0.026 0.000 0.750 46 E HN 0.567 nan 8.360 nan 0.000 0.448 47 A N 0.813 123.632 122.820 -0.002 0.000 1.877 47 A HA -0.139 4.182 4.320 0.000 0.000 0.216 47 A C 2.650 180.254 177.584 0.033 0.000 1.186 47 A CA 1.677 53.721 52.037 0.011 0.000 0.620 47 A CB -0.727 18.300 19.000 0.046 0.000 0.822 47 A HN 0.147 nan 8.150 nan 0.000 0.443 48 V N -0.028 119.926 119.914 0.066 0.000 2.343 48 V HA -0.222 3.898 4.120 0.000 0.000 0.247 48 V C 2.732 178.881 176.094 0.091 0.000 1.051 48 V CA 2.437 64.811 62.300 0.123 0.000 1.036 48 V CB -1.297 30.642 31.823 0.192 0.000 0.654 48 V HN 0.630 nan 8.190 nan 0.000 0.451 49 T N 0.089 114.666 114.554 0.038 0.000 2.777 49 T HA -0.158 4.192 4.350 0.000 0.000 0.266 49 T C 1.860 176.523 174.700 -0.063 0.000 1.040 49 T CA 1.485 63.580 62.100 -0.008 0.000 1.141 49 T CB -0.384 68.463 68.868 -0.035 0.000 0.868 49 T HN 0.404 nan 8.240 nan 0.000 0.444 50 N N 1.734 120.401 118.700 -0.054 0.000 2.036 50 N HA -0.085 4.656 4.740 0.000 0.000 0.195 50 N C 2.224 177.738 175.510 0.007 0.000 1.037 50 N CA 1.616 54.651 53.050 -0.025 0.000 0.855 50 N CB -0.825 37.652 38.487 -0.017 0.000 1.033 50 N HN 0.432 nan 8.380 nan 0.000 0.423 51 A N 1.274 124.112 122.820 0.031 0.000 1.917 51 A HA -0.150 4.170 4.320 0.000 0.000 0.219 51 A C 2.369 180.015 177.584 0.103 0.000 1.182 51 A CA 1.263 53.325 52.037 0.042 0.000 0.633 51 A CB -0.734 18.312 19.000 0.077 0.000 0.819 51 A HN 0.278 nan 8.150 nan 0.000 0.448 52 I N 0.119 120.756 120.570 0.112 0.000 2.133 52 I HA -0.208 3.963 4.170 0.000 0.000 0.238 52 I C 2.532 178.690 176.117 0.068 0.000 1.074 52 I CA 1.797 63.184 61.300 0.145 0.000 1.342 52 I CB -0.475 37.589 38.000 0.106 0.000 1.053 52 I HN 0.525 nan 8.210 nan 0.000 0.404 53 I N -1.587 118.938 120.570 -0.074 0.000 2.500 53 I HA -0.157 4.013 4.170 0.000 0.000 0.252 53 I C 2.452 178.493 176.117 -0.126 0.000 1.142 53 I CA 1.478 62.690 61.300 -0.147 0.000 1.451 53 I CB -0.709 37.116 38.000 -0.292 0.000 1.093 53 I HN 0.229 nan 8.210 nan 0.000 0.430 54 H N 1.628 120.700 119.070 0.004 0.000 2.297 54 H HA 0.235 4.791 4.556 0.000 0.000 0.317 54 H C 2.463 177.757 175.328 -0.058 0.000 1.062 54 H CA 1.213 57.252 56.048 -0.016 0.000 1.431 54 H CB -0.968 28.783 29.762 -0.018 0.000 1.452 54 H HN 0.326 nan 8.280 nan 0.000 0.565 55 G N 0.164 108.970 108.800 0.010 0.000 2.529 55 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 55 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 55 G C 0.796 175.458 174.900 -0.396 0.000 1.177 55 G CA 1.251 46.192 45.100 -0.266 0.000 0.773 55 G HN 0.443 nan 8.290 nan 0.000 0.573 56 Y N 0.181 120.501 120.300 0.033 0.000 2.584 56 Y HA 0.284 4.834 4.550 0.000 0.000 0.254 56 Y C 0.725 176.637 175.900 0.020 0.000 1.177 56 Y CA -0.638 57.474 58.100 0.020 0.000 1.216 56 Y CB 0.139 38.601 38.460 0.004 0.000 1.172 56 Y HN 0.058 nan 8.280 nan 0.000 0.529 57 N N 2.326 121.096 118.700 0.116 0.000 2.686 57 N HA -0.284 4.456 4.740 0.000 0.000 0.261 57 N C -0.440 175.117 175.510 0.079 0.000 1.001 57 N CA 1.207 54.308 53.050 0.084 0.000 0.764 57 N CB -1.254 37.278 38.487 0.074 0.000 0.898 57 N HN 0.604 nan 8.380 nan 0.000 0.544 58 N N -1.689 117.058 118.700 0.078 0.000 2.713 58 N HA -0.220 4.520 4.740 0.000 0.000 0.251 58 N C -0.411 175.133 175.510 0.057 0.000 1.117 58 N CA 1.425 54.510 53.050 0.057 0.000 0.770 58 N CB -0.807 37.696 38.487 0.027 0.000 1.137 58 N HN 0.670 nan 8.380 nan 0.000 0.566 59 D N 1.462 121.913 120.400 0.084 0.000 2.339 59 D HA 0.152 4.792 4.640 0.000 0.000 0.256 59 D C -0.795 175.499 176.300 -0.011 0.000 1.214 59 D CA -1.890 52.137 54.000 0.045 0.000 0.877 59 D CB 0.948 41.789 40.800 0.069 0.000 1.111 59 D HN 0.100 nan 8.370 nan 0.000 0.478 60 P HA -0.164 nan 4.420 nan 0.000 0.220 60 P C 0.384 177.631 177.300 -0.089 0.000 1.144 60 P CA 0.767 63.844 63.100 -0.039 0.000 0.800 60 P CB 0.328 32.017 31.700 -0.018 0.000 0.772 61 N N -0.029 118.609 118.700 -0.103 0.000 2.521 61 N HA 0.010 4.750 4.740 0.000 0.000 0.188 61 N C 1.357 176.706 175.510 -0.269 0.000 1.146 61 N CA 0.442 53.411 53.050 -0.134 0.000 0.893 61 N CB -0.301 38.137 38.487 -0.082 0.000 0.975 61 N HN 0.191 nan 8.380 nan 0.000 0.451 62 G N 0.571 109.086 108.800 -0.475 0.000 2.684 62 G HA2 0.354 4.314 3.960 0.000 0.000 0.255 62 G HA3 0.354 4.314 3.960 0.000 0.000 0.255 62 G C -0.231 174.187 174.900 -0.804 0.000 1.219 62 G CA -0.168 44.241 45.100 -1.152 0.000 0.901 62 G HN 0.076 nan 8.290 nan 0.000 0.548 63 I N 1.033 121.111 120.570 -0.820 0.000 2.517 63 I HA 0.177 4.347 4.170 0.000 0.000 0.280 63 I C -0.004 175.967 176.117 -0.242 0.000 1.061 63 I CA -0.554 60.521 61.300 -0.376 0.000 1.091 63 I CB 1.102 38.982 38.000 -0.200 0.000 1.205 63 I HN 0.071 nan 8.210 nan 0.000 0.459 64 V N 4.660 124.324 119.914 -0.416 0.000 2.649 64 V HA 0.404 4.524 4.120 0.000 0.000 0.292 64 V C 0.678 176.480 176.094 -0.486 0.000 1.055 64 V CA -0.230 61.837 62.300 -0.387 0.000 1.023 64 V CB 1.421 32.906 31.823 -0.564 0.000 0.992 64 V HN 0.764 nan 8.190 nan 0.000 0.480 65 S N 5.159 120.729 115.700 -0.217 0.000 2.733 65 S HA 0.628 5.098 4.470 0.000 0.000 0.307 65 S C -0.348 174.219 174.600 -0.055 0.000 1.127 65 S CA -0.387 57.739 58.200 -0.123 0.000 1.097 65 S CB 0.674 63.843 63.200 -0.052 0.000 1.003 65 S HN 0.512 nan 8.310 nan 0.000 0.477 66 I N 2.443 123.013 120.570 0.001 0.000 2.918 66 I HA 0.648 4.818 4.170 0.000 0.000 0.316 66 I C 0.218 176.296 176.117 -0.065 0.000 1.001 66 I CA -0.509 60.790 61.300 -0.001 0.000 1.142 66 I CB 1.642 39.683 38.000 0.068 0.000 1.356 66 I HN 0.671 nan 8.210 nan 0.000 0.524 67 S N 2.084 117.692 115.700 -0.153 0.000 2.590 67 S HA 0.551 5.021 4.470 0.000 0.000 0.286 67 S C -1.193 173.225 174.600 -0.304 0.000 1.147 67 S CA -0.857 57.139 58.200 -0.339 0.000 0.963 67 S CB 0.821 63.828 63.200 -0.322 0.000 1.124 67 S HN 0.273 nan 8.310 nan 0.000 0.458 68 V N 3.675 123.344 119.914 -0.409 0.000 2.815 68 V HA 0.669 4.789 4.120 0.000 0.000 0.314 68 V C -0.318 175.682 176.094 -0.156 0.000 1.064 68 V CA -0.844 61.311 62.300 -0.242 0.000 0.952 68 V CB 1.774 33.444 31.823 -0.256 0.000 1.020 68 V HN 0.969 nan 8.190 nan 0.000 0.439 69 I N 4.484 125.099 120.570 0.075 0.000 2.560 69 I HA 0.316 4.486 4.170 0.000 0.000 0.278 69 I C -0.988 175.270 176.117 0.235 0.000 1.089 69 I CA -0.325 61.070 61.300 0.157 0.000 1.086 69 I CB 1.450 39.512 38.000 0.104 0.000 1.202 69 I HN 0.374 nan 8.210 nan 0.000 0.471 70 I N 5.183 125.919 120.570 0.277 0.000 2.416 70 I HA 0.292 4.462 4.170 0.000 0.000 0.288 70 I C 0.210 176.387 176.117 0.101 0.000 1.051 70 I CA 0.300 61.687 61.300 0.144 0.000 1.375 70 I CB 0.760 38.774 38.000 0.023 0.000 1.407 70 I HN 0.678 nan 8.210 nan 0.000 0.516 71 E N 6.070 126.318 120.200 0.080 0.000 2.677 71 E HA 0.148 4.499 4.350 0.000 0.000 0.330 71 E C -1.006 175.615 176.600 0.036 0.000 0.933 71 E CA -0.307 56.127 56.400 0.058 0.000 0.797 71 E CB 0.775 30.518 29.700 0.072 0.000 1.326 71 E HN 0.657 nan 8.360 nan 0.000 0.404 72 D N 2.960 123.361 120.400 0.003 0.000 3.006 72 D HA -0.193 4.447 4.640 0.000 0.000 0.205 72 D C 0.725 176.982 176.300 -0.071 0.000 1.075 72 D CA 1.814 55.806 54.000 -0.013 0.000 1.000 72 D CB -1.193 39.616 40.800 0.014 0.000 1.097 72 D HN 1.096 nan 8.370 nan 0.000 0.426 73 G N -1.003 107.735 108.800 -0.103 0.000 2.159 73 G HA2 -0.110 3.850 3.960 0.000 0.000 0.227 73 G HA3 -0.110 3.850 3.960 0.000 0.000 0.227 73 G C 0.265 174.951 174.900 -0.356 0.000 0.986 73 G CA 0.806 45.787 45.100 -0.199 0.000 0.651 73 G HN 1.231 nan 8.290 nan 0.000 0.523 74 V N -1.911 117.861 119.914 -0.237 0.000 2.815 74 V HA 0.938 5.058 4.120 0.000 0.000 0.314 74 V C 0.166 176.188 176.094 -0.120 0.000 1.064 74 V CA -1.131 61.026 62.300 -0.238 0.000 0.952 74 V CB 2.326 34.053 31.823 -0.161 0.000 1.020 74 V HN 0.621 nan 8.190 nan 0.000 0.439 75 V N 3.764 123.572 119.914 -0.176 0.000 2.513 75 V HA 0.550 4.670 4.120 0.000 0.000 0.299 75 V C -0.498 175.426 176.094 -0.285 0.000 1.035 75 V CA -0.381 61.855 62.300 -0.106 0.000 0.889 75 V CB 1.470 33.268 31.823 -0.042 0.000 0.988 75 V HN 1.013 nan 8.190 nan 0.000 0.440 76 H N 4.536 123.628 119.070 0.037 0.000 2.786 76 H HA 0.394 4.950 4.556 0.000 0.000 0.284 76 H C -0.815 174.520 175.328 0.011 0.000 1.104 76 H CA -0.562 55.509 56.048 0.039 0.000 1.339 76 H CB 1.890 31.679 29.762 0.044 0.000 1.427 76 H HN 0.396 nan 8.280 nan 0.000 0.497 77 L N 2.564 123.821 121.223 0.057 0.000 2.379 77 L HA 0.453 4.793 4.340 0.000 0.000 0.269 77 L C -0.043 176.816 176.870 -0.017 0.000 1.084 77 L CA 0.076 54.923 54.840 0.011 0.000 0.802 77 L CB 1.741 43.806 42.059 0.011 0.000 1.175 77 L HN 0.433 nan 8.230 nan 0.000 0.448 78 T N 3.361 117.867 114.554 -0.079 0.000 3.237 78 T HA 0.534 4.885 4.350 0.000 0.000 0.319 78 T C -1.473 173.144 174.700 -0.139 0.000 1.037 78 T CA -0.372 61.620 62.100 -0.179 0.000 1.048 78 T CB 1.309 70.038 68.868 -0.230 0.000 1.081 78 T HN 0.331 nan 8.240 nan 0.000 0.455 79 V N 4.142 123.974 119.914 -0.137 0.000 2.444 79 V HA 0.688 4.808 4.120 0.000 0.000 0.294 79 V C 0.010 176.053 176.094 -0.085 0.000 1.022 79 V CA -0.861 61.398 62.300 -0.067 0.000 0.850 79 V CB 1.750 33.571 31.823 -0.003 0.000 0.992 79 V HN 0.739 nan 8.190 nan 0.000 0.426 80 R N 3.150 123.610 120.500 -0.066 0.000 2.744 80 R HA 0.716 5.056 4.340 0.000 0.000 0.279 80 R C -1.782 174.514 176.300 -0.007 0.000 0.977 80 R CA -0.447 55.625 56.100 -0.046 0.000 0.906 80 R CB 2.480 32.748 30.300 -0.054 0.000 1.197 80 R HN 1.000 nan 8.270 nan 0.000 0.463 81 D N 0.786 121.187 120.400 0.001 0.000 2.596 81 D HA 0.181 4.821 4.640 0.000 0.000 0.234 81 D C -0.788 175.509 176.300 -0.005 0.000 1.181 81 D CA -0.758 53.262 54.000 0.034 0.000 0.856 81 D CB 1.557 42.282 40.800 -0.125 0.000 1.498 81 D HN 0.306 nan 8.370 nan 0.000 0.446 82 E N 0.684 120.941 120.200 0.094 0.000 2.411 82 E HA 0.291 4.641 4.350 0.000 0.000 0.228 82 E C 0.579 177.150 176.600 -0.047 0.000 1.169 82 E CA -0.436 56.001 56.400 0.062 0.000 1.421 82 E CB 0.456 30.243 29.700 0.145 0.000 1.333 82 E HN 0.547 nan 8.360 nan 0.000 0.434 83 G N -0.065 108.538 108.800 -0.328 0.000 2.510 83 G HA2 0.194 4.154 3.960 0.000 0.000 0.280 83 G HA3 0.194 4.154 3.960 0.000 0.000 0.280 83 G C 1.201 175.993 174.900 -0.181 0.000 1.386 83 G CA -0.545 44.285 45.100 -0.452 0.000 1.047 83 G HN 0.059 nan 8.290 nan 0.000 0.527 84 V N 0.764 120.589 119.914 -0.148 0.000 2.453 84 V HA 0.103 4.223 4.120 0.000 0.000 0.252 84 V C 1.801 177.873 176.094 -0.037 0.000 1.068 84 V CA 2.030 64.295 62.300 -0.058 0.000 1.070 84 V CB -1.681 30.124 31.823 -0.030 0.000 0.664 84 V HN 1.788 nan 8.190 nan 0.000 0.461 85 G N -0.464 108.309 108.800 -0.045 0.000 2.781 85 G HA2 -0.197 3.763 3.960 0.000 0.000 0.683 85 G HA3 -0.197 3.763 3.960 0.000 0.000 0.683 85 G C -0.731 174.171 174.900 0.005 0.000 1.390 85 G CA -0.326 44.766 45.100 -0.015 0.000 0.850 85 G HN 0.337 nan 8.290 nan 0.000 0.557 86 I N 2.054 122.633 120.570 0.014 0.000 2.330 86 I HA 0.261 4.432 4.170 0.000 0.000 0.289 86 I C -1.216 174.899 176.117 -0.004 0.000 1.001 86 I CA -2.120 59.190 61.300 0.017 0.000 1.193 86 I CB 2.097 40.115 38.000 0.031 0.000 1.345 86 I HN 0.330 nan 8.210 nan 0.000 0.461 87 P HA -0.153 nan 4.420 nan 0.000 0.214 87 P C 0.096 177.375 177.300 -0.034 0.000 1.163 87 P CA 1.393 64.487 63.100 -0.010 0.000 0.883 87 P CB 0.212 31.916 31.700 0.006 0.000 0.788 88 D N -1.333 119.030 120.400 -0.060 0.000 2.420 88 D HA 0.147 4.787 4.640 0.000 0.000 0.255 88 D C 1.057 177.265 176.300 -0.154 0.000 1.185 88 D CA -0.340 53.597 54.000 -0.105 0.000 0.904 88 D CB 0.475 41.200 40.800 -0.125 0.000 1.102 88 D HN -0.091 nan 8.370 nan 0.000 0.534 89 I N 1.835 122.326 120.570 -0.132 0.000 2.163 89 I HA -0.232 3.938 4.170 0.000 0.000 0.243 89 I C 2.315 178.287 176.117 -0.241 0.000 1.085 89 I CA 0.721 61.918 61.300 -0.171 0.000 1.347 89 I CB 0.107 38.017 38.000 -0.149 0.000 1.044 89 I HN 0.400 nan 8.210 nan 0.000 0.408 90 E N 0.734 120.812 120.200 -0.203 0.000 2.065 90 E HA -0.316 4.034 4.350 0.000 0.000 0.201 90 E C 2.020 178.471 176.600 -0.247 0.000 1.016 90 E CA 1.763 58.044 56.400 -0.200 0.000 0.818 90 E CB -0.255 29.357 29.700 -0.147 0.000 0.749 90 E HN 0.520 nan 8.360 nan 0.000 0.453 91 E N -0.213 119.799 120.200 -0.314 0.000 2.072 91 E HA -0.135 4.215 4.350 0.000 0.000 0.191 91 E C 1.990 178.144 176.600 -0.744 0.000 0.985 91 E CA 0.876 56.988 56.400 -0.481 0.000 0.801 91 E CB -0.072 29.299 29.700 -0.549 0.000 0.750 91 E HN 0.207 nan 8.360 nan 0.000 0.452 92 A N 1.274 123.685 122.820 -0.682 0.000 1.986 92 A HA -0.209 4.111 4.320 0.000 0.000 0.220 92 A C 2.049 179.643 177.584 0.017 0.000 1.171 92 A CA 1.525 53.324 52.037 -0.397 0.000 0.640 92 A CB -0.491 18.470 19.000 -0.065 0.000 0.811 92 A HN 0.186 nan 8.150 nan 0.000 0.451 93 R N -0.381 120.018 120.500 -0.169 0.000 2.299 93 R HA 0.061 4.401 4.340 0.000 0.000 0.197 93 R C 0.155 176.471 176.300 0.026 0.000 0.971 93 R CA 0.010 56.045 56.100 -0.109 0.000 1.030 93 R CB 0.008 30.081 30.300 -0.377 0.000 0.932 93 R HN 0.652 nan 8.270 nan 0.000 0.477 94 Q N 2.300 122.095 119.800 -0.009 0.000 2.313 94 Q HA 0.103 4.443 4.340 0.000 0.000 0.266 94 Q C -2.149 173.934 176.000 0.138 0.000 0.989 94 Q CA -1.914 53.913 55.803 0.041 0.000 0.890 94 Q CB 0.654 29.397 28.738 0.009 0.000 1.200 94 Q HN 0.017 nan 8.270 nan 0.000 0.396 95 P HA -0.117 nan 4.420 nan 0.000 0.261 95 P C 0.103 177.468 177.300 0.109 0.000 1.183 95 P CA 0.722 63.880 63.100 0.096 0.000 0.761 95 P CB 0.559 32.291 31.700 0.055 0.000 0.785 96 L N -0.506 120.778 121.223 0.102 0.000 4.800 96 L HA -0.249 4.092 4.340 0.000 0.000 0.400 96 L C 0.664 177.585 176.870 0.084 0.000 0.857 96 L CA 0.256 55.139 54.840 0.072 0.000 1.908 96 L CB -2.030 40.058 42.059 0.049 0.000 1.598 96 L HN 0.330 nan 8.230 nan 0.000 0.593 97 F N 2.158 122.123 119.950 0.025 0.000 2.467 97 F HA 0.490 5.017 4.527 0.000 0.000 0.362 97 F C 0.647 176.455 175.800 0.014 0.000 1.090 97 F CA 1.064 59.076 58.000 0.020 0.000 1.202 97 F CB 1.153 40.170 39.000 0.028 0.000 1.113 97 F HN -0.063 nan 8.300 nan 0.000 0.541 98 T N 2.868 116.953 114.554 -0.782 0.000 2.889 98 T HA 0.319 4.669 4.350 0.000 0.000 0.315 98 T C 0.168 174.483 174.700 -0.642 0.000 1.291 98 T CA -0.030 61.774 62.100 -0.494 0.000 1.028 98 T CB 1.388 70.150 68.868 -0.178 0.000 1.235 98 T HN 0.685 nan 8.240 nan 0.000 0.491 99 T N 0.394 114.730 114.554 -0.364 0.000 3.129 99 T HA 0.414 4.764 4.350 0.000 0.000 0.267 99 T C 0.405 175.050 174.700 -0.093 0.000 1.018 99 T CA -0.396 61.563 62.100 -0.234 0.000 0.903 99 T CB 0.030 68.826 68.868 -0.120 0.000 1.067 99 T HN 0.363 nan 8.240 nan 0.000 0.549 100 K N 1.923 122.294 120.400 -0.049 0.000 3.239 100 K HA 0.273 4.593 4.320 0.000 0.000 0.204 100 K C -2.151 174.445 176.600 -0.006 0.000 1.126 100 K CA -1.783 54.523 56.287 0.031 0.000 0.948 100 K CB 1.418 34.019 32.500 0.170 0.000 0.818 100 K HN 0.181 nan 8.250 nan 0.000 0.480 101 P HA -0.189 nan 4.420 nan 0.000 0.219 101 P C 0.432 177.717 177.300 -0.025 0.000 1.146 101 P CA 1.363 64.435 63.100 -0.046 0.000 0.808 101 P CB 0.422 32.082 31.700 -0.067 0.000 0.779 102 E N 0.443 120.632 120.200 -0.017 0.000 2.268 102 E HA -0.064 4.286 4.350 0.000 0.000 0.195 102 E C 1.300 177.896 176.600 -0.006 0.000 0.995 102 E CA 0.678 57.072 56.400 -0.010 0.000 0.836 102 E CB -0.961 28.736 29.700 -0.006 0.000 0.763 102 E HN 0.334 nan 8.360 nan 0.000 0.491 103 L N 1.671 122.892 121.223 -0.003 0.000 3.064 103 L HA 0.227 4.567 4.340 0.000 0.000 0.233 103 L C -0.420 176.445 176.870 -0.007 0.000 1.333 103 L CA -0.332 54.506 54.840 -0.004 0.000 1.140 103 L CB -0.683 41.374 42.059 -0.004 0.000 1.519 103 L HN 0.049 nan 8.230 nan 0.000 0.493 104 E N 0.161 120.355 120.200 -0.009 0.000 2.068 104 E HA -0.255 4.095 4.350 0.000 0.000 0.192 104 E C 0.122 176.717 176.600 -0.008 0.000 1.358 104 E CA 0.317 56.711 56.400 -0.009 0.000 0.696 104 E CB -0.907 28.788 29.700 -0.008 0.000 1.065 104 E HN 0.363 nan 8.360 nan 0.000 0.327 105 R N 0.758 121.255 120.500 -0.005 0.000 2.205 105 R HA 0.082 4.422 4.340 0.000 0.000 0.342 105 R C 1.399 177.697 176.300 -0.004 0.000 1.058 105 R CA 0.490 56.593 56.100 0.004 0.000 0.904 105 R CB 0.631 30.951 30.300 0.035 0.000 1.089 105 R HN 0.314 nan 8.270 nan 0.000 0.471 106 S N 2.495 118.193 115.700 -0.003 0.000 2.402 106 S HA -0.115 4.356 4.470 0.000 0.000 0.233 106 S C 1.375 175.977 174.600 0.002 0.000 1.030 106 S CA 1.027 59.224 58.200 -0.004 0.000 1.003 106 S CB -0.299 62.899 63.200 -0.003 0.000 0.813 106 S HN 0.880 nan 8.310 nan 0.000 0.477 107 G N 0.451 109.258 108.800 0.012 0.000 2.149 107 G HA2 -0.178 3.783 3.960 0.000 0.000 0.235 107 G HA3 -0.178 3.783 3.960 0.000 0.000 0.235 107 G C 0.414 175.344 174.900 0.050 0.000 1.018 107 G CA 0.399 45.520 45.100 0.035 0.000 0.728 107 G HN 0.420 nan 8.290 nan 0.000 0.508 108 M N 0.162 119.773 119.600 0.018 0.000 2.382 108 M HA 0.200 4.680 4.480 0.000 0.000 0.247 108 M C 2.457 178.746 176.300 -0.018 0.000 1.104 108 M CA 1.023 56.326 55.300 0.005 0.000 1.030 108 M CB -0.773 31.816 32.600 -0.017 0.000 1.424 108 M HN 0.350 nan 8.290 nan 0.000 0.486 109 G N 1.033 109.803 108.800 -0.050 0.000 2.764 109 G HA2 -0.283 3.678 3.960 0.000 0.000 0.219 109 G HA3 -0.283 3.678 3.960 0.000 0.000 0.219 109 G C 1.427 176.266 174.900 -0.102 0.000 1.259 109 G CA 1.148 46.169 45.100 -0.132 0.000 0.793 109 G HN 0.395 nan 8.290 nan 0.000 0.633 110 F N 0.969 120.934 119.950 0.025 0.000 2.126 110 F HA -0.133 4.394 4.527 0.000 0.000 0.299 110 F C 3.294 179.081 175.800 -0.022 0.000 1.096 110 F CA 1.495 59.501 58.000 0.009 0.000 1.255 110 F CB -0.520 38.490 39.000 0.016 0.000 0.997 110 F HN 0.102 nan 8.300 nan 0.000 0.479 111 T N 0.722 115.372 114.554 0.160 0.000 2.759 111 T HA -0.203 4.147 4.350 0.000 0.000 0.269 111 T C 1.922 176.594 174.700 -0.048 0.000 1.042 111 T CA 1.388 63.518 62.100 0.050 0.000 1.140 111 T CB -0.441 68.443 68.868 0.026 0.000 0.864 111 T HN 0.208 nan 8.240 nan 0.000 0.455 112 I N 0.617 121.124 120.570 -0.104 0.000 2.142 112 I HA -0.185 3.985 4.170 0.000 0.000 0.240 112 I C 2.565 178.530 176.117 -0.253 0.000 1.078 112 I CA 1.409 62.526 61.300 -0.305 0.000 1.343 112 I CB -0.371 37.459 38.000 -0.284 0.000 1.046 112 I HN 0.244 nan 8.210 nan 0.000 0.405 113 M N 0.086 119.661 119.600 -0.042 0.000 2.080 113 M HA -0.241 4.240 4.480 0.000 0.000 0.260 113 M C 2.177 178.525 176.300 0.080 0.000 1.068 113 M CA 1.811 57.154 55.300 0.072 0.000 1.109 113 M CB -0.611 32.090 32.600 0.167 0.000 1.342 113 M HN 0.200 nan 8.290 nan 0.000 0.405 114 E N 0.372 120.612 120.200 0.067 0.000 2.160 114 E HA -0.192 4.158 4.350 0.000 0.000 0.195 114 E C 1.470 178.097 176.600 0.044 0.000 0.991 114 E CA 1.399 57.830 56.400 0.052 0.000 0.810 114 E CB -0.483 29.238 29.700 0.036 0.000 0.742 114 E HN 0.690 nan 8.360 nan 0.000 0.466 115 N N -0.157 118.544 118.700 0.003 0.000 2.220 115 N HA 0.011 4.752 4.740 0.000 0.000 0.182 115 N C 1.556 177.197 175.510 0.219 0.000 1.023 115 N CA 0.446 53.518 53.050 0.037 0.000 0.856 115 N CB -0.017 38.418 38.487 -0.087 0.000 0.997 115 N HN 0.057 nan 8.380 nan 0.000 0.429 116 F N 0.187 120.158 119.950 0.036 0.000 2.748 116 F HA 0.127 4.654 4.527 0.000 0.000 0.299 116 F C 0.492 176.309 175.800 0.029 0.000 1.154 116 F CA -0.102 57.916 58.000 0.029 0.000 1.446 116 F CB 0.289 39.306 39.000 0.028 0.000 1.112 116 F HN -0.010 nan 8.300 nan 0.000 0.584 117 M N -0.457 119.271 119.600 0.213 0.000 2.662 117 M HA 0.189 4.669 4.480 0.000 0.000 0.310 117 M C 0.449 176.805 176.300 0.093 0.000 1.204 117 M CA -0.528 54.849 55.300 0.129 0.000 0.891 117 M CB 1.008 33.677 32.600 0.115 0.000 1.732 117 M HN -0.146 nan 8.290 nan 0.000 0.467 118 D N 0.780 121.220 120.400 0.068 0.000 2.355 118 D HA 0.049 4.689 4.640 0.000 0.000 0.218 118 D C 0.005 176.333 176.300 0.047 0.000 1.004 118 D CA 0.772 54.805 54.000 0.054 0.000 0.880 118 D CB 1.020 41.850 40.800 0.051 0.000 0.911 118 D HN 0.600 nan 8.370 nan 0.000 0.528 119 E N 0.157 120.389 120.200 0.054 0.000 2.748 119 E HA 0.182 4.532 4.350 0.000 0.000 0.320 119 E C -2.038 174.604 176.600 0.070 0.000 0.996 119 E CA -0.298 56.133 56.400 0.052 0.000 0.835 119 E CB 1.608 31.337 29.700 0.048 0.000 1.265 119 E HN -0.278 nan 8.360 nan 0.000 0.420 120 V N 5.452 125.403 119.914 0.063 0.000 2.487 120 V HA 0.520 4.640 4.120 0.000 0.000 0.298 120 V C -0.569 175.557 176.094 0.054 0.000 1.028 120 V CA -0.749 61.601 62.300 0.084 0.000 0.860 120 V CB 1.602 33.477 31.823 0.086 0.000 0.991 120 V HN 0.520 nan 8.190 nan 0.000 0.427 121 I N 5.734 126.367 120.570 0.105 0.000 2.439 121 I HA 0.437 4.607 4.170 0.000 0.000 0.285 121 I C -0.255 175.939 176.117 0.129 0.000 1.021 121 I CA -0.647 60.689 61.300 0.059 0.000 1.091 121 I CB 1.744 39.743 38.000 -0.002 0.000 1.242 121 I HN 0.236 nan 8.210 nan 0.000 0.439 122 V N 6.427 126.352 119.914 0.018 0.000 2.394 122 V HA 0.435 4.555 4.120 0.000 0.000 0.282 122 V C 0.154 176.269 176.094 0.035 0.000 1.031 122 V CA -0.621 61.705 62.300 0.042 0.000 0.881 122 V CB 1.671 33.417 31.823 -0.128 0.000 0.982 122 V HN 0.629 nan 8.190 nan 0.000 0.451 123 E N 2.803 123.074 120.200 0.118 0.000 2.218 123 E HA 0.646 4.996 4.350 0.000 0.000 0.263 123 E C -0.915 175.734 176.600 0.083 0.000 0.879 123 E CA -0.311 56.136 56.400 0.078 0.000 0.762 123 E CB 2.300 32.062 29.700 0.102 0.000 1.166 123 E HN 0.595 nan 8.360 nan 0.000 0.415 124 S N 2.507 118.230 115.700 0.037 0.000 2.579 124 S HA 0.434 4.904 4.470 0.000 0.000 0.272 124 S C -1.706 172.902 174.600 0.012 0.000 1.141 124 S CA -0.649 57.570 58.200 0.031 0.000 0.843 124 S CB 1.825 65.044 63.200 0.032 0.000 1.122 124 S HN 0.550 nan 8.310 nan 0.000 0.468 125 E N 2.252 122.457 120.200 0.010 0.000 2.287 125 E HA 0.407 4.757 4.350 0.000 0.000 0.274 125 E C -1.282 175.318 176.600 0.000 0.000 0.896 125 E CA -0.687 55.715 56.400 0.003 0.000 0.788 125 E CB 1.593 31.296 29.700 0.006 0.000 1.244 125 E HN 0.526 nan 8.360 nan 0.000 0.408 126 V N 5.759 125.672 119.914 -0.001 0.000 2.644 126 V HA -0.160 3.960 4.120 0.000 0.000 0.303 126 V C 1.007 177.100 176.094 -0.001 0.000 1.058 126 V CA 1.072 63.371 62.300 -0.001 0.000 1.228 126 V CB -0.261 31.562 31.823 0.000 0.000 0.861 126 V HN 0.983 nan 8.190 nan 0.000 0.484 127 N N 1.579 120.277 118.700 -0.004 0.000 2.961 127 N HA -0.237 4.504 4.740 0.000 0.000 0.223 127 N C 1.421 176.931 175.510 -0.000 0.000 0.866 127 N CA 1.904 54.953 53.050 -0.002 0.000 1.030 127 N CB -0.589 37.901 38.487 0.005 0.000 1.037 127 N HN 0.861 nan 8.380 nan 0.000 0.608 128 K N 1.130 121.529 120.400 -0.001 0.000 2.019 128 K HA 0.213 4.533 4.320 0.000 0.000 0.209 128 K C 1.013 177.611 176.600 -0.003 0.000 1.032 128 K CA 1.672 57.962 56.287 0.005 0.000 0.947 128 K CB 0.213 32.718 32.500 0.009 0.000 0.757 128 K HN 0.261 nan 8.250 nan 0.000 0.444 129 G N -0.995 107.799 108.800 -0.010 0.000 2.320 129 G HA2 0.227 4.187 3.960 0.000 0.000 0.296 129 G HA3 0.227 4.187 3.960 0.000 0.000 0.296 129 G C -1.582 173.312 174.900 -0.011 0.000 1.306 129 G CA -0.747 44.336 45.100 -0.029 0.000 0.836 129 G HN 0.165 nan 8.290 nan 0.000 0.517 130 T N 0.411 114.956 114.554 -0.016 0.000 2.861 130 T HA 0.744 5.094 4.350 0.000 0.000 0.287 130 T C -0.849 173.874 174.700 0.038 0.000 1.003 130 T CA -0.472 61.644 62.100 0.026 0.000 0.977 130 T CB 1.929 70.815 68.868 0.030 0.000 0.996 130 T HN 0.647 nan 8.240 nan 0.000 0.448 131 T N 2.103 116.707 114.554 0.084 0.000 2.949 131 T HA 0.467 4.818 4.350 0.000 0.000 0.300 131 T C -0.420 174.339 174.700 0.099 0.000 0.988 131 T CA -0.562 61.561 62.100 0.039 0.000 0.993 131 T CB 1.093 70.001 68.868 0.066 0.000 0.984 131 T HN 0.414 nan 8.240 nan 0.000 0.442 132 V N 4.072 123.986 119.914 -0.001 0.000 2.394 132 V HA 0.435 4.555 4.120 0.000 0.000 0.282 132 V C -1.042 175.029 176.094 -0.038 0.000 1.031 132 V CA -0.840 61.527 62.300 0.111 0.000 0.881 132 V CB 0.448 32.364 31.823 0.155 0.000 0.982 132 V HN 0.773 nan 8.190 nan 0.000 0.451 133 Y N 5.236 125.577 120.300 0.069 0.000 2.342 133 Y HA 0.653 5.203 4.550 0.000 0.000 0.338 133 Y C -0.114 175.826 175.900 0.067 0.000 0.965 133 Y CA -0.929 57.211 58.100 0.068 0.000 1.159 133 Y CB 1.233 39.731 38.460 0.063 0.000 1.157 133 Y HN 0.451 nan 8.280 nan 0.000 0.486 134 L N 4.505 125.821 121.223 0.156 0.000 2.319 134 L HA 0.521 4.861 4.340 0.000 0.000 0.281 134 L C -0.211 176.693 176.870 0.056 0.000 1.005 134 L CA -0.674 54.230 54.840 0.108 0.000 0.828 134 L CB 1.576 43.685 42.059 0.084 0.000 1.227 134 L HN 0.474 nan 8.230 nan 0.000 0.415 135 K N 3.250 123.666 120.400 0.027 0.000 2.123 135 K HA 0.633 4.953 4.320 0.000 0.000 0.259 135 K C -0.916 175.643 176.600 -0.068 0.000 0.960 135 K CA -0.814 55.410 56.287 -0.106 0.000 0.872 135 K CB 1.389 33.852 32.500 -0.062 0.000 1.079 135 K HN 0.348 nan 8.250 nan 0.000 0.440 136 K N 2.668 122.995 120.400 -0.120 0.000 2.651 136 K HA 0.133 4.454 4.320 0.000 0.000 0.259 136 K C -1.727 174.859 176.600 -0.022 0.000 1.017 136 K CA -0.616 55.654 56.287 -0.028 0.000 0.897 136 K CB 0.450 32.945 32.500 -0.008 0.000 1.262 136 K HN 0.657 nan 8.250 nan 0.000 0.460 137 H N 5.269 124.309 119.070 -0.050 0.000 2.629 137 H HA 0.330 4.886 4.556 0.000 0.000 0.357 137 H C -0.451 174.861 175.328 -0.026 0.000 1.121 137 H CA 0.090 56.117 56.048 -0.034 0.000 1.406 137 H CB 0.690 30.442 29.762 -0.017 0.000 1.456 137 H HN 0.494 nan 8.280 nan 0.000 0.579 138 I N 5.115 125.676 120.570 -0.016 0.000 2.530 138 I HA 0.100 4.270 4.170 0.000 0.000 0.297 138 I C -0.108 176.117 176.117 0.180 0.000 1.011 138 I CA -0.837 60.502 61.300 0.064 0.000 1.107 138 I CB 1.813 39.783 38.000 -0.050 0.000 1.285 138 I HN 0.235 nan 8.210 nan 0.000 0.436 139 V N 6.389 126.383 119.914 0.133 0.000 2.364 139 V HA 0.316 4.436 4.120 0.000 0.000 0.272 139 V C 0.565 176.691 176.094 0.054 0.000 1.036 139 V CA -0.828 61.538 62.300 0.111 0.000 0.880 139 V CB 0.881 32.740 31.823 0.060 0.000 0.991 139 V HN 0.611 nan 8.190 nan 0.000 0.460 140 K N 0.000 120.432 120.400 0.054 0.000 2.780 140 K HA 0.000 4.320 4.320 0.000 0.000 0.191 140 K CA 0.000 56.301 56.287 0.023 0.000 0.838 140 K CB 0.000 32.511 32.500 0.019 0.000 1.064 140 K HN 0.000 nan 8.250 nan 0.000 0.543