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 3fjd_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LWLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.822 175.800 0.036 0.000 0.967 1 F CA 0.000 58.022 58.000 0.037 0.000 1.383 1 F CB 0.000 39.016 39.000 0.027 0.000 1.145 2 N N 3.330 122.035 118.700 0.010 0.000 2.411 2 N HA 0.403 5.143 4.740 0.000 0.000 0.259 2 N C -0.494 174.941 175.510 -0.124 0.000 1.103 2 N CA 0.160 53.196 53.050 -0.025 0.000 0.954 2 N CB 1.456 39.953 38.487 0.018 0.000 1.085 2 N HN 0.319 nan 8.380 nan 0.000 0.485 3 L N 3.871 124.996 121.223 -0.164 0.000 2.334 3 L HA 0.516 4.856 4.340 0.000 0.000 0.275 3 L C -1.805 175.006 176.870 -0.098 0.000 1.036 3 L CA -1.801 52.925 54.840 -0.189 0.000 0.807 3 L CB 1.341 43.250 42.059 -0.249 0.000 1.231 3 L HN 0.234 nan 8.230 nan 0.000 0.438 4 P HA 0.298 nan 4.420 nan 0.000 0.276 4 P C -2.604 174.656 177.300 -0.066 0.000 1.244 4 P CA -1.200 61.865 63.100 -0.060 0.000 0.801 4 P CB 0.048 31.720 31.700 -0.047 0.000 1.006 5 P HA 0.445 nan 4.420 nan 0.000 0.276 5 P C 0.104 177.354 177.300 -0.084 0.000 1.261 5 P CA 0.249 63.311 63.100 -0.063 0.000 0.800 5 P CB 0.450 32.124 31.700 -0.044 0.000 1.066 6 G N 0.510 109.250 108.800 -0.100 0.000 2.525 6 G HA2 0.088 4.048 3.960 0.000 0.000 0.685 6 G HA3 0.088 4.048 3.960 0.000 0.000 0.685 6 G C -1.131 173.625 174.900 -0.240 0.000 1.290 6 G CA -0.247 44.777 45.100 -0.127 0.000 0.915 6 G HN 1.027 nan 8.290 nan 0.000 0.548 7 N N -2.866 115.672 118.700 -0.270 0.000 3.229 7 N HA 0.714 5.454 4.740 0.000 0.000 0.315 7 N C -0.173 175.072 175.510 -0.442 0.000 1.520 7 N CA -0.843 51.943 53.050 -0.440 0.000 0.769 7 N CB 0.650 39.020 38.487 -0.195 0.000 1.766 7 N HN 0.497 nan 8.380 nan 0.000 0.618 8 Y N -0.941 119.389 120.300 0.051 0.000 2.531 8 Y HA 0.459 5.009 4.550 0.000 0.000 0.249 8 Y C 1.285 177.216 175.900 0.050 0.000 1.168 8 Y CA -0.656 57.479 58.100 0.059 0.000 1.226 8 Y CB 0.050 38.553 38.460 0.071 0.000 1.177 8 Y HN 0.419 nan 8.280 nan 0.000 0.527 9 K N 1.249 121.722 120.400 0.122 0.000 2.015 9 K HA -0.165 4.156 4.320 0.000 0.000 0.216 9 K C 0.398 177.047 176.600 0.082 0.000 1.052 9 K CA 1.548 57.888 56.287 0.088 0.000 0.937 9 K CB -0.067 32.459 32.500 0.045 0.000 0.719 9 K HN 0.237 nan 8.250 nan 0.000 0.446 10 K N 0.860 121.302 120.400 0.071 0.000 2.123 10 K HA 0.277 4.597 4.320 0.000 0.000 0.248 10 K C -2.448 174.198 176.600 0.076 0.000 0.969 10 K CA -2.157 54.164 56.287 0.058 0.000 0.882 10 K CB 1.137 33.660 32.500 0.037 0.000 1.080 10 K HN -0.052 nan 8.250 nan 0.000 0.441 11 P HA 0.074 nan 4.420 nan 0.000 0.275 11 P C -1.184 176.159 177.300 0.072 0.000 1.266 11 P CA -0.184 62.952 63.100 0.061 0.000 0.793 11 P CB 0.625 32.333 31.700 0.012 0.000 1.074 12 K N -0.506 119.955 120.400 0.101 0.000 2.578 12 K HA 0.541 4.862 4.320 0.000 0.000 0.287 12 K C -1.078 175.627 176.600 0.174 0.000 1.010 12 K CA -0.991 55.370 56.287 0.123 0.000 0.889 12 K CB 0.887 33.476 32.500 0.149 0.000 1.514 12 K HN 0.250 nan 8.250 nan 0.000 0.424 13 L N 1.120 122.461 121.223 0.198 0.000 2.344 13 L HA 0.536 4.876 4.340 0.000 0.000 0.272 13 L C -0.397 176.720 176.870 0.410 0.000 1.035 13 L CA -1.261 53.760 54.840 0.301 0.000 0.807 13 L CB 1.007 43.208 42.059 0.237 0.000 1.237 13 L HN 0.398 nan 8.230 nan 0.000 0.442 14 L N 2.213 123.733 121.223 0.496 0.000 2.316 14 L HA 0.363 4.703 4.340 0.000 0.000 0.280 14 L C -1.102 176.219 176.870 0.751 0.000 1.006 14 L CA -0.464 54.652 54.840 0.460 0.000 0.836 14 L CB 1.312 43.353 42.059 -0.029 0.000 1.221 14 L HN 0.419 nan 8.230 nan 0.000 0.418 15 Y N 3.828 124.450 120.300 0.537 0.000 2.341 15 Y HA 0.314 4.864 4.550 0.000 0.000 0.340 15 Y C -0.025 175.936 175.900 0.101 0.000 0.997 15 Y CA -0.456 57.770 58.100 0.210 0.000 1.149 15 Y CB 1.204 39.693 38.460 0.048 0.000 1.171 15 Y HN 0.613 nan 8.280 nan 0.000 0.494 16 C N 5.588 124.499 119.300 -0.648 0.000 2.347 16 C HA 0.253 4.713 4.460 0.000 0.000 0.353 16 C C 1.744 176.185 174.990 -0.915 0.000 1.273 16 C CA 0.256 58.625 59.018 -1.081 0.000 1.861 16 C CB -0.072 26.900 27.740 -1.281 0.000 2.420 16 C HN 1.092 nan 8.230 nan 0.000 0.542 17 S N 3.725 119.044 115.700 -0.635 0.000 2.402 17 S HA -0.139 4.331 4.470 0.000 0.000 0.229 17 S C 1.876 176.246 174.600 -0.383 0.000 1.021 17 S CA 2.025 59.988 58.200 -0.395 0.000 0.974 17 S CB -0.450 62.507 63.200 -0.405 0.000 0.800 17 S HN 0.937 nan 8.310 nan 0.000 0.484 18 N N 1.018 119.455 118.700 -0.439 0.000 2.036 18 N HA -0.074 4.666 4.740 0.000 0.000 0.195 18 N C 1.403 176.779 175.510 -0.224 0.000 1.037 18 N CA 2.094 54.959 53.050 -0.309 0.000 0.855 18 N CB -0.722 37.578 38.487 -0.313 0.000 1.033 18 N HN 0.443 nan 8.380 nan 0.000 0.423 19 G N -3.167 105.500 108.800 -0.221 0.000 3.274 19 G HA2 0.369 4.329 3.960 0.000 0.000 0.250 19 G HA3 0.369 4.329 3.960 0.000 0.000 0.250 19 G C 0.538 175.198 174.900 -0.401 0.000 1.024 19 G CA 0.290 45.307 45.100 -0.138 0.000 0.840 19 G HN 0.630 nan 8.290 nan 0.000 0.522 20 G N 0.227 108.663 108.800 -0.606 0.000 2.182 20 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 20 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 20 G C -0.116 174.168 174.900 -1.027 0.000 1.042 20 G CA 0.154 44.671 45.100 -0.972 0.000 0.775 20 G HN 0.718 nan 8.290 nan 0.000 0.501 21 H N -1.203 117.446 119.070 -0.701 0.000 2.472 21 H HA 0.637 5.194 4.556 0.000 0.000 0.335 21 H C 0.075 175.198 175.328 -0.342 0.000 1.136 21 H CA -0.526 55.285 56.048 -0.394 0.000 1.264 21 H CB 0.709 30.371 29.762 -0.166 0.000 1.486 21 H HN 0.136 nan 8.280 nan 0.000 0.517 22 F N 1.928 122.030 119.950 0.254 0.000 2.410 22 F HA 0.111 4.638 4.527 0.000 0.000 0.348 22 F C 0.294 176.302 175.800 0.347 0.000 1.106 22 F CA -0.805 57.392 58.000 0.328 0.000 1.163 22 F CB 0.437 39.606 39.000 0.281 0.000 1.129 22 F HN 0.327 nan 8.300 nan 0.000 0.516 23 L N 4.692 126.265 121.223 0.583 0.000 2.514 23 L HA 0.225 4.565 4.340 0.000 0.000 0.280 23 L C -0.035 177.116 176.870 0.468 0.000 1.223 23 L CA 0.417 55.493 54.840 0.392 0.000 0.864 23 L CB 0.187 42.229 42.059 -0.028 0.000 1.118 23 L HN 0.773 nan 8.230 nan 0.000 0.494 24 R N 4.988 125.699 120.500 0.351 0.000 2.626 24 R HA 0.619 4.959 4.340 0.000 0.000 0.274 24 R C -1.799 174.661 176.300 0.267 0.000 1.031 24 R CA -0.661 55.644 56.100 0.342 0.000 0.898 24 R CB 1.148 31.587 30.300 0.232 0.000 1.222 24 R HN 0.745 nan 8.270 nan 0.000 0.455 25 I N 6.191 126.919 120.570 0.264 0.000 2.420 25 I HA 0.261 4.431 4.170 0.000 0.000 0.282 25 I C -0.155 175.966 176.117 0.007 0.000 1.019 25 I CA -0.756 60.633 61.300 0.148 0.000 1.130 25 I CB 1.603 39.727 38.000 0.206 0.000 1.262 25 I HN 0.451 nan 8.210 nan 0.000 0.454 26 L N 7.249 128.423 121.223 -0.082 0.000 2.466 26 L HA 0.227 4.567 4.340 0.000 0.000 0.257 26 L C -1.239 175.501 176.870 -0.216 0.000 1.189 26 L CA -1.315 53.352 54.840 -0.288 0.000 0.813 26 L CB 0.306 42.248 42.059 -0.194 0.000 1.118 26 L HN 0.300 nan 8.230 nan 0.000 0.471 27 P HA -0.206 nan 4.420 nan 0.000 0.217 27 P C 0.677 177.949 177.300 -0.045 0.000 1.151 27 P CA 1.322 64.354 63.100 -0.114 0.000 0.849 27 P CB -0.012 31.633 31.700 -0.092 0.000 0.787 28 D N -1.837 118.534 120.400 -0.048 0.000 2.363 28 D HA 0.019 4.659 4.640 0.000 0.000 0.226 28 D C 1.421 177.734 176.300 0.021 0.000 1.020 28 D CA 0.902 54.897 54.000 -0.009 0.000 0.892 28 D CB -0.941 39.851 40.800 -0.012 0.000 0.900 28 D HN 0.271 nan 8.370 nan 0.000 0.531 29 G N 0.107 108.921 108.800 0.024 0.000 2.175 29 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 29 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 29 G C 0.454 175.406 174.900 0.086 0.000 0.982 29 G CA 0.380 45.525 45.100 0.075 0.000 0.641 29 G HN 0.751 nan 8.290 nan 0.000 0.527 30 T N -0.913 113.668 114.554 0.045 0.000 2.907 30 T HA 0.617 4.967 4.350 0.000 0.000 0.298 30 T C 0.142 174.870 174.700 0.047 0.000 1.017 30 T CA -0.183 61.946 62.100 0.047 0.000 1.118 30 T CB 2.658 71.538 68.868 0.020 0.000 0.948 30 T HN 0.811 nan 8.240 nan 0.000 0.531 31 V N 4.050 123.998 119.914 0.057 0.000 2.513 31 V HA 0.701 4.821 4.120 0.000 0.000 0.299 31 V C -0.400 175.721 176.094 0.045 0.000 1.035 31 V CA -0.574 61.759 62.300 0.055 0.000 0.889 31 V CB 1.512 33.361 31.823 0.042 0.000 0.988 31 V HN 1.247 nan 8.190 nan 0.000 0.440 32 D N 2.511 122.947 120.400 0.059 0.000 2.992 32 D HA 0.534 5.175 4.640 0.000 0.000 0.349 32 D C -0.353 175.994 176.300 0.079 0.000 1.393 32 D CA -0.140 53.882 54.000 0.038 0.000 0.887 32 D CB 1.359 42.167 40.800 0.014 0.000 1.447 32 D HN 0.763 nan 8.370 nan 0.000 0.524 33 G N -1.719 107.095 108.800 0.025 0.000 2.519 33 G HA2 0.590 4.550 3.960 0.000 0.000 0.307 33 G HA3 0.590 4.550 3.960 0.000 0.000 0.307 33 G C -1.280 173.713 174.900 0.156 0.000 1.266 33 G CA -0.458 44.702 45.100 0.101 0.000 0.970 33 G HN 0.576 nan 8.290 nan 0.000 0.481 34 T N -0.876 113.877 114.554 0.332 0.000 2.894 34 T HA 0.449 4.799 4.350 0.000 0.000 0.309 34 T C 0.506 175.451 174.700 0.409 0.000 1.208 34 T CA -0.632 61.681 62.100 0.355 0.000 1.016 34 T CB 1.787 70.810 68.868 0.258 0.000 1.192 34 T HN 0.398 nan 8.240 nan 0.000 0.491 35 R N 0.867 121.547 120.500 0.299 0.000 2.312 35 R HA 0.175 4.515 4.340 0.000 0.000 0.205 35 R C -0.215 176.280 176.300 0.325 0.000 0.904 35 R CA -0.174 56.073 56.100 0.246 0.000 1.052 35 R CB 0.227 30.557 30.300 0.051 0.000 1.014 35 R HN 0.517 nan 8.270 nan 0.000 0.503 36 D N 1.155 121.706 120.400 0.252 0.000 2.342 36 D HA -0.027 4.614 4.640 0.000 0.000 0.260 36 D C 0.787 177.149 176.300 0.103 0.000 1.278 36 D CA 0.181 54.275 54.000 0.157 0.000 0.910 36 D CB 0.703 41.568 40.800 0.107 0.000 1.079 36 D HN -0.061 nan 8.370 nan 0.000 0.496 37 R N 2.111 122.641 120.500 0.050 0.000 2.280 37 R HA -0.074 4.266 4.340 0.000 0.000 0.207 37 R C 1.283 177.492 176.300 -0.152 0.000 1.043 37 R CA 1.012 57.019 56.100 -0.155 0.000 1.006 37 R CB 0.153 30.396 30.300 -0.096 0.000 0.885 37 R HN 0.455 nan 8.270 nan 0.000 0.467 38 S N -0.829 114.829 115.700 -0.070 0.000 2.575 38 S HA 0.016 4.486 4.470 0.000 0.000 0.215 38 S C 0.300 174.854 174.600 -0.077 0.000 0.966 38 S CA -0.537 57.619 58.200 -0.073 0.000 0.911 38 S CB 0.116 63.292 63.200 -0.040 0.000 0.780 38 S HN 0.161 nan 8.310 nan 0.000 0.514 39 D N 1.831 122.193 120.400 -0.064 0.000 2.455 39 D HA 0.011 4.652 4.640 0.000 0.000 0.241 39 D C 0.467 176.685 176.300 -0.136 0.000 1.138 39 D CA 0.225 54.198 54.000 -0.045 0.000 0.877 39 D CB 0.812 41.630 40.800 0.029 0.000 1.187 39 D HN 0.223 nan 8.370 nan 0.000 0.451 40 Q N 2.194 121.860 119.800 -0.224 0.000 2.403 40 Q HA -0.044 4.296 4.340 0.000 0.000 0.203 40 Q C 0.203 175.852 176.000 -0.585 0.000 0.932 40 Q CA 0.619 56.176 55.803 -0.410 0.000 0.945 40 Q CB 0.022 28.472 28.738 -0.479 0.000 1.045 40 Q HN 0.554 nan 8.270 nan 0.000 0.511 41 H N -0.482 118.510 119.070 -0.129 0.000 2.475 41 H HA 0.226 4.782 4.556 0.000 0.000 0.276 41 H C 1.283 176.447 175.328 -0.273 0.000 1.126 41 H CA -0.087 55.854 56.048 -0.179 0.000 1.023 41 H CB 0.122 29.833 29.762 -0.085 0.000 1.669 41 H HN 0.168 nan 8.280 nan 0.000 0.573 42 I N -2.521 117.909 120.570 -0.233 0.000 4.082 42 I HA 0.251 4.421 4.170 0.000 0.000 0.337 42 I C -0.417 175.400 176.117 -0.500 0.000 1.352 42 I CA -0.426 60.730 61.300 -0.239 0.000 1.097 42 I CB 0.397 38.387 38.000 -0.018 0.000 1.048 42 I HN -0.112 nan 8.210 nan 0.000 0.393 43 Q N 1.807 121.255 119.800 -0.586 0.000 2.279 43 Q HA 0.564 4.904 4.340 0.000 0.000 0.256 43 Q C -1.373 174.212 176.000 -0.692 0.000 0.937 43 Q CA 0.348 55.880 55.803 -0.451 0.000 0.933 43 Q CB 1.028 29.602 28.738 -0.275 0.000 1.189 43 Q HN 0.249 nan 8.270 nan 0.000 0.417 44 F N 0.728 120.649 119.950 -0.048 0.000 2.551 44 F HA 0.384 4.911 4.527 0.000 0.000 0.316 44 F C -0.050 175.721 175.800 -0.047 0.000 1.089 44 F CA -1.090 56.867 58.000 -0.072 0.000 0.915 44 F CB 1.965 40.900 39.000 -0.108 0.000 1.186 44 F HN 0.274 nan 8.300 nan 0.000 0.456 45 Q N 2.676 122.556 119.800 0.133 0.000 2.372 45 Q HA 0.573 4.913 4.340 0.000 0.000 0.259 45 Q C -1.695 174.358 176.000 0.088 0.000 0.993 45 Q CA -0.405 55.451 55.803 0.088 0.000 0.854 45 Q CB 1.008 29.768 28.738 0.036 0.000 1.231 45 Q HN 0.579 nan 8.270 nan 0.000 0.462 46 L N 2.627 123.909 121.223 0.100 0.000 2.334 46 L HA 0.657 4.997 4.340 0.000 0.000 0.277 46 L C -0.181 176.612 176.870 -0.129 0.000 1.075 46 L CA 0.190 55.027 54.840 -0.004 0.000 0.804 46 L CB 1.688 43.773 42.059 0.043 0.000 1.174 46 L HN 0.838 nan 8.230 nan 0.000 0.438 47 S N 1.063 116.637 115.700 -0.211 0.000 2.549 47 S HA 0.919 5.389 4.470 0.000 0.000 0.280 47 S C -0.781 173.634 174.600 -0.309 0.000 1.109 47 S CA -0.817 57.267 58.200 -0.194 0.000 0.905 47 S CB 1.776 65.023 63.200 0.079 0.000 1.081 47 S HN 0.763 nan 8.310 nan 0.000 0.477 48 A N 1.242 123.894 122.820 -0.279 0.000 2.290 48 A HA 0.714 5.034 4.320 0.000 0.000 0.310 48 A C 0.613 178.194 177.584 -0.005 0.000 1.202 48 A CA -0.448 51.493 52.037 -0.160 0.000 0.837 48 A CB 0.899 19.917 19.000 0.030 0.000 1.139 48 A HN 0.968 nan 8.150 nan 0.000 0.509 49 E N 1.856 122.027 120.200 -0.048 0.000 2.402 49 E HA 0.204 4.554 4.350 0.000 0.000 0.261 49 E C 0.581 177.193 176.600 0.020 0.000 0.823 49 E CA 0.953 57.353 56.400 -0.000 0.000 1.205 49 E CB -0.017 29.615 29.700 -0.114 0.000 1.431 49 E HN 0.576 nan 8.360 nan 0.000 0.518 50 S N -0.225 115.479 115.700 0.006 0.000 2.669 50 S HA 0.342 4.812 4.470 0.000 0.000 0.270 50 S C -0.586 174.068 174.600 0.090 0.000 1.225 50 S CA -0.718 57.511 58.200 0.049 0.000 0.991 50 S CB 1.407 64.631 63.200 0.040 0.000 0.987 50 S HN 0.255 nan 8.310 nan 0.000 0.552 51 V N 1.956 121.955 119.914 0.142 0.000 2.557 51 V HA 0.302 4.422 4.120 0.000 0.000 0.301 51 V C 1.494 177.720 176.094 0.219 0.000 1.026 51 V CA 1.566 63.986 62.300 0.201 0.000 1.137 51 V CB -0.323 31.665 31.823 0.275 0.000 0.917 51 V HN 1.267 nan 8.190 nan 0.000 0.484 52 G N 3.887 112.752 108.800 0.109 0.000 2.199 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.254 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.254 52 G C 0.010 174.931 174.900 0.037 0.000 0.982 52 G CA 0.222 45.320 45.100 -0.004 0.000 0.632 52 G HN 0.699 nan 8.290 nan 0.000 0.529 53 E N 0.097 120.317 120.200 0.034 0.000 2.166 53 E HA 0.577 4.927 4.350 0.000 0.000 0.275 53 E C 0.094 176.627 176.600 -0.112 0.000 0.941 53 E CA -0.418 55.957 56.400 -0.042 0.000 0.784 53 E CB 2.633 32.277 29.700 -0.093 0.000 1.115 53 E HN 0.798 nan 8.360 nan 0.000 0.399 54 V N 0.125 119.970 119.914 -0.114 0.000 3.040 54 V HA 0.561 4.681 4.120 0.000 0.000 0.312 54 V C -1.391 174.590 176.094 -0.189 0.000 1.115 54 V CA -0.903 61.292 62.300 -0.174 0.000 0.998 54 V CB 1.193 32.972 31.823 -0.073 0.000 1.042 54 V HN 0.519 nan 8.190 nan 0.000 0.433 55 Y N 1.992 122.296 120.300 0.007 0.000 2.409 55 Y HA 0.749 5.299 4.550 0.000 0.000 0.339 55 Y C 0.124 176.052 175.900 0.046 0.000 1.033 55 Y CA -1.116 57.048 58.100 0.106 0.000 1.094 55 Y CB 1.997 40.549 38.460 0.154 0.000 1.210 55 Y HN 0.583 nan 8.280 nan 0.000 0.456 56 I N 3.946 124.641 120.570 0.207 0.000 2.390 56 I HA 0.295 4.466 4.170 0.000 0.000 0.283 56 I C -0.527 175.595 176.117 0.009 0.000 1.016 56 I CA -0.649 60.616 61.300 -0.058 0.000 1.151 56 I CB 1.011 38.752 38.000 -0.433 0.000 1.293 56 I HN 0.395 nan 8.210 nan 0.000 0.458 57 K N 4.716 125.128 120.400 0.019 0.000 2.206 57 K HA 0.362 4.682 4.320 0.000 0.000 0.264 57 K C -0.120 176.511 176.600 0.052 0.000 0.967 57 K CA -0.387 55.795 56.287 -0.175 0.000 0.844 57 K CB 1.729 33.947 32.500 -0.471 0.000 1.099 57 K HN 0.500 nan 8.250 nan 0.000 0.441 58 S N 2.399 118.115 115.700 0.027 0.000 2.515 58 S HA -0.025 4.445 4.470 0.000 0.000 0.285 58 S C 1.255 175.756 174.600 -0.164 0.000 1.265 58 S CA -0.005 58.147 58.200 -0.080 0.000 1.079 58 S CB 0.406 63.583 63.200 -0.039 0.000 0.877 58 S HN 0.730 nan 8.310 nan 0.000 0.493 59 T N 1.947 116.375 114.554 -0.209 0.000 3.023 59 T HA 0.011 4.362 4.350 0.000 0.000 0.266 59 T C 1.384 176.002 174.700 -0.136 0.000 1.093 59 T CA 0.909 62.919 62.100 -0.151 0.000 1.129 59 T CB -0.175 68.611 68.868 -0.137 0.000 0.899 59 T HN 0.636 nan 8.240 nan 0.000 0.491 60 E N 2.123 122.230 120.200 -0.156 0.000 2.122 60 E HA -0.034 4.316 4.350 0.000 0.000 0.190 60 E C 2.170 178.744 176.600 -0.042 0.000 0.977 60 E CA 1.535 57.866 56.400 -0.116 0.000 0.820 60 E CB -0.280 29.315 29.700 -0.174 0.000 0.770 60 E HN 0.688 nan 8.360 nan 0.000 0.462 61 T N -4.492 110.049 114.554 -0.022 0.000 2.985 61 T HA 0.347 4.697 4.350 0.000 0.000 0.254 61 T C 1.540 176.220 174.700 -0.034 0.000 1.021 61 T CA 0.490 62.591 62.100 0.002 0.000 0.957 61 T CB 0.499 69.389 68.868 0.037 0.000 1.047 61 T HN 0.293 nan 8.240 nan 0.000 0.511 62 G N 1.434 110.182 108.800 -0.087 0.000 2.184 62 G HA2 -0.271 3.689 3.960 0.000 0.000 0.264 62 G HA3 -0.271 3.689 3.960 0.000 0.000 0.264 62 G C -0.061 174.717 174.900 -0.203 0.000 0.975 62 G CA 0.271 45.288 45.100 -0.138 0.000 0.642 62 G HN 0.702 nan 8.290 nan 0.000 0.536 63 Q N -0.665 119.063 119.800 -0.120 0.000 2.354 63 Q HA 0.547 4.887 4.340 0.000 0.000 0.244 63 Q C -0.538 175.353 176.000 -0.182 0.000 0.969 63 Q CA -0.197 55.571 55.803 -0.058 0.000 0.885 63 Q CB 0.659 29.414 28.738 0.028 0.000 1.241 63 Q HN 0.425 nan 8.270 nan 0.000 0.461 64 Y N 0.631 120.939 120.300 0.014 0.000 2.361 64 Y HA 0.266 4.816 4.550 0.000 0.000 0.332 64 Y C -0.077 175.799 175.900 -0.039 0.000 1.101 64 Y CA -0.965 57.142 58.100 0.012 0.000 1.137 64 Y CB 0.863 39.329 38.460 0.009 0.000 1.207 64 Y HN 0.494 nan 8.280 nan 0.000 0.463 65 L N 3.111 124.381 121.223 0.079 0.000 2.453 65 L HA 0.591 4.931 4.340 0.000 0.000 0.272 65 L C -0.239 176.698 176.870 0.112 0.000 1.182 65 L CA 0.284 55.096 54.840 -0.046 0.000 0.858 65 L CB -0.153 41.727 42.059 -0.298 0.000 1.120 65 L HN 0.745 nan 8.230 nan 0.000 0.474 66 A N 6.077 128.853 122.820 -0.073 0.000 2.606 66 A HA 0.732 5.052 4.320 0.000 0.000 0.293 66 A C -1.269 176.326 177.584 0.018 0.000 1.082 66 A CA -0.664 51.319 52.037 -0.089 0.000 0.685 66 A CB 1.381 20.031 19.000 -0.583 0.000 1.284 66 A HN 0.772 nan 8.150 nan 0.000 0.408 67 M N 2.166 121.898 119.600 0.220 0.000 2.259 67 M HA 0.449 4.929 4.480 0.000 0.000 0.304 67 M C -1.207 175.352 176.300 0.433 0.000 1.019 67 M CA -0.569 54.942 55.300 0.353 0.000 0.922 67 M CB 1.398 34.240 32.600 0.403 0.000 1.600 67 M HN 0.952 nan 8.290 nan 0.000 0.433 68 D N 2.047 122.723 120.400 0.461 0.000 2.433 68 D HA 0.188 4.829 4.640 0.000 0.000 0.255 68 D C 1.049 177.533 176.300 0.306 0.000 1.226 68 D CA 0.015 54.231 54.000 0.361 0.000 1.015 68 D CB 0.328 41.217 40.800 0.148 0.000 1.091 68 D HN 0.699 nan 8.370 nan 0.000 0.527 69 T N -3.949 110.765 114.554 0.266 0.000 3.025 69 T HA -0.127 4.224 4.350 0.000 0.000 0.270 69 T C 0.688 175.488 174.700 0.167 0.000 1.126 69 T CA 0.865 63.110 62.100 0.241 0.000 1.105 69 T CB -0.292 68.705 68.868 0.215 0.000 0.884 69 T HN 0.378 nan 8.240 nan 0.000 0.522 70 D N 0.853 121.284 120.400 0.051 0.000 2.349 70 D HA 0.241 4.881 4.640 0.000 0.000 0.214 70 D C 1.556 177.617 176.300 -0.399 0.000 1.063 70 D CA 0.665 54.618 54.000 -0.077 0.000 0.847 70 D CB 0.323 41.088 40.800 -0.059 0.000 0.933 70 D HN 0.615 nan 8.370 nan 0.000 0.513 71 G N 1.053 109.592 108.800 -0.435 0.000 2.141 71 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 71 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 71 G C 0.137 174.877 174.900 -0.267 0.000 0.982 71 G CA -0.311 44.366 45.100 -0.705 0.000 0.662 71 G HN 0.195 nan 8.290 nan 0.000 0.527 72 L N 0.780 121.952 121.223 -0.084 0.000 2.307 72 L HA 0.567 4.907 4.340 0.000 0.000 0.282 72 L C 1.173 178.143 176.870 0.165 0.000 1.051 72 L CA -0.554 54.292 54.840 0.011 0.000 0.804 72 L CB 1.190 43.249 42.059 0.001 0.000 1.197 72 L HN 0.093 nan 8.230 nan 0.000 0.431 73 L N 4.271 125.581 121.223 0.144 0.000 2.418 73 L HA 0.362 4.702 4.340 0.000 0.000 0.265 73 L C -0.563 176.468 176.870 0.268 0.000 1.143 73 L CA -0.412 54.534 54.840 0.177 0.000 0.809 73 L CB 0.709 42.810 42.059 0.070 0.000 1.124 73 L HN 0.568 nan 8.230 nan 0.000 0.456 74 Y N -0.430 119.912 120.300 0.070 0.000 2.677 74 Y HA 0.671 5.221 4.550 0.000 0.000 0.334 74 Y C -0.396 175.552 175.900 0.080 0.000 1.196 74 Y CA -1.554 56.582 58.100 0.060 0.000 1.059 74 Y CB 0.956 39.450 38.460 0.057 0.000 1.315 74 Y HN 0.479 nan 8.280 nan 0.000 0.455 75 G N 1.068 109.923 108.800 0.092 0.000 2.319 75 G HA2 0.450 4.410 3.960 0.000 0.000 0.308 75 G HA3 0.450 4.410 3.960 0.000 0.000 0.308 75 G C -0.992 173.957 174.900 0.082 0.000 1.117 75 G CA -0.445 44.667 45.100 0.020 0.000 0.903 75 G HN 0.743 nan 8.290 nan 0.000 0.436 76 S N 1.304 117.002 115.700 -0.002 0.000 2.541 76 S HA 0.227 4.697 4.470 0.000 0.000 0.283 76 S C 1.180 175.893 174.600 0.188 0.000 1.196 76 S CA -0.666 57.612 58.200 0.131 0.000 1.062 76 S CB 1.397 64.622 63.200 0.042 0.000 1.009 76 S HN 0.521 nan 8.310 nan 0.000 0.502 77 Q N 1.722 121.627 119.800 0.176 0.000 2.291 77 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 77 Q C 0.894 176.996 176.000 0.169 0.000 0.970 77 Q CA 0.951 56.844 55.803 0.149 0.000 0.876 77 Q CB -0.376 28.425 28.738 0.105 0.000 0.935 77 Q HN 0.885 nan 8.270 nan 0.000 0.455 78 T N -1.772 112.854 114.554 0.120 0.000 2.906 78 T HA 0.518 4.868 4.350 0.000 0.000 0.295 78 T C -2.879 171.667 174.700 -0.257 0.000 1.061 78 T CA -2.212 59.874 62.100 -0.023 0.000 1.000 78 T CB 2.948 71.791 68.868 -0.042 0.000 1.103 78 T HN -0.173 nan 8.240 nan 0.000 0.486 79 P HA 0.309 nan 4.420 nan 0.000 0.283 79 P C -1.254 175.813 177.300 -0.390 0.000 1.412 79 P CA -0.306 62.207 63.100 -0.979 0.000 0.912 79 P CB 0.153 30.755 31.700 -1.830 0.000 1.132 80 N N 1.401 120.019 118.700 -0.136 0.000 3.091 80 N HA 0.157 4.897 4.740 0.000 0.000 0.329 80 N C 1.093 176.611 175.510 0.014 0.000 1.430 80 N CA -0.938 52.089 53.050 -0.039 0.000 0.755 80 N CB 0.242 38.713 38.487 -0.026 0.000 1.626 80 N HN 0.201 nan 8.380 nan 0.000 0.614 81 E N -0.714 119.474 120.200 -0.019 0.000 2.209 81 E HA -0.236 4.114 4.350 0.000 0.000 0.196 81 E C 0.465 176.993 176.600 -0.121 0.000 0.993 81 E CA 1.335 57.693 56.400 -0.070 0.000 0.819 81 E CB -0.417 29.236 29.700 -0.079 0.000 0.745 81 E HN 0.651 nan 8.360 nan 0.000 0.477 82 E N -0.084 120.079 120.200 -0.063 0.000 2.482 82 E HA -0.035 4.315 4.350 0.000 0.000 0.196 82 E C 1.259 177.753 176.600 -0.178 0.000 1.047 82 E CA 0.605 56.965 56.400 -0.066 0.000 0.869 82 E CB 0.132 29.893 29.700 0.103 0.000 0.836 82 E HN 0.407 nan 8.360 nan 0.000 0.520 83 C N 0.587 119.810 119.300 -0.128 0.000 2.791 83 C HA 0.257 4.717 4.460 0.000 0.000 0.270 83 C C 1.018 175.895 174.990 -0.188 0.000 1.257 83 C CA -0.549 58.455 59.018 -0.024 0.000 1.699 83 C CB -0.641 27.214 27.740 0.193 0.000 1.904 83 C HN 0.225 nan 8.230 nan 0.000 0.603 84 L N 1.489 122.440 121.223 -0.454 0.000 2.290 84 L HA 0.430 4.770 4.340 0.000 0.000 0.284 84 L C -0.762 175.692 176.870 -0.693 0.000 1.078 84 L CA 0.246 54.764 54.840 -0.536 0.000 0.815 84 L CB 0.493 42.286 42.059 -0.442 0.000 1.162 84 L HN 0.159 nan 8.230 nan 0.000 0.435 85 F N 3.181 123.050 119.950 -0.135 0.000 2.551 85 F HA 0.439 4.967 4.527 0.000 0.000 0.316 85 F C -0.117 175.678 175.800 -0.009 0.000 1.089 85 F CA -0.730 57.254 58.000 -0.026 0.000 0.915 85 F CB 1.588 40.627 39.000 0.066 0.000 1.186 85 F HN 0.146 nan 8.300 nan 0.000 0.456 86 L N 2.632 123.945 121.223 0.152 0.000 2.325 86 L HA 0.255 4.595 4.340 0.000 0.000 0.284 86 L C 0.195 177.096 176.870 0.050 0.000 1.089 86 L CA -0.103 54.778 54.840 0.069 0.000 0.836 86 L CB 0.557 42.635 42.059 0.032 0.000 1.184 86 L HN 0.657 nan 8.230 nan 0.000 0.444 87 E N 5.367 125.572 120.200 0.008 0.000 2.152 87 E HA 0.265 4.615 4.350 0.000 0.000 0.285 87 E C -0.767 175.729 176.600 -0.173 0.000 1.043 87 E CA -0.662 55.636 56.400 -0.170 0.000 0.839 87 E CB 0.606 30.317 29.700 0.019 0.000 1.069 87 E HN 0.432 nan 8.360 nan 0.000 0.399 88 R N 3.198 123.584 120.500 -0.191 0.000 2.795 88 R HA 0.379 4.719 4.340 0.000 0.000 0.275 88 R C -0.704 175.569 176.300 -0.044 0.000 0.981 88 R CA -1.157 54.889 56.100 -0.090 0.000 0.917 88 R CB 1.133 31.448 30.300 0.025 0.000 1.202 88 R HN 0.519 nan 8.270 nan 0.000 0.469 89 L N 1.216 122.429 121.223 -0.016 0.000 2.417 89 L HA 0.325 4.665 4.340 0.000 0.000 0.268 89 L C -0.288 176.639 176.870 0.095 0.000 1.158 89 L CA 0.346 55.202 54.840 0.026 0.000 0.819 89 L CB 0.619 42.683 42.059 0.009 0.000 1.112 89 L HN 0.566 nan 8.230 nan 0.000 0.458 90 E N 2.265 122.552 120.200 0.144 0.000 2.314 90 E HA 0.318 4.668 4.350 0.000 0.000 0.272 90 E C -0.799 175.934 176.600 0.222 0.000 0.884 90 E CA -0.310 56.203 56.400 0.187 0.000 0.753 90 E CB 1.207 31.037 29.700 0.217 0.000 1.213 90 E HN 0.597 nan 8.360 nan 0.000 0.432 91 E N 2.579 122.882 120.200 0.173 0.000 2.440 91 E HA -0.337 4.013 4.350 0.000 0.000 0.246 91 E C -0.635 176.056 176.600 0.151 0.000 1.165 91 E CA 0.806 57.308 56.400 0.170 0.000 0.726 91 E CB -1.558 28.293 29.700 0.251 0.000 1.271 91 E HN 0.785 nan 8.360 nan 0.000 0.397 92 N N -2.157 116.610 118.700 0.112 0.000 2.681 92 N HA -0.291 4.449 4.740 0.000 0.000 0.250 92 N C 0.378 175.957 175.510 0.116 0.000 1.133 92 N CA 1.670 54.771 53.050 0.084 0.000 0.732 92 N CB -0.765 37.755 38.487 0.054 0.000 1.107 92 N HN 0.662 nan 8.380 nan 0.000 0.559 93 H N -2.761 116.292 119.070 -0.029 0.000 2.129 93 H HA 0.251 4.807 4.556 0.000 0.000 0.165 93 H C -0.290 174.926 175.328 -0.186 0.000 0.928 93 H CA 0.160 56.106 56.048 -0.170 0.000 0.904 93 H CB 0.274 29.824 29.762 -0.355 0.000 0.940 93 H HN 0.142 nan 8.280 nan 0.000 0.394 94 Y N 1.005 121.309 120.300 0.006 0.000 2.340 94 Y HA 0.365 4.915 4.550 0.000 0.000 0.327 94 Y C 0.154 176.059 175.900 0.008 0.000 1.321 94 Y CA -0.469 57.615 58.100 -0.026 0.000 1.433 94 Y CB 0.460 38.959 38.460 0.066 0.000 1.373 94 Y HN 0.199 nan 8.280 nan 0.000 0.538 95 N N -0.281 118.577 118.700 0.263 0.000 2.399 95 N HA 0.429 5.169 4.740 0.000 0.000 0.295 95 N C -1.015 174.571 175.510 0.126 0.000 1.048 95 N CA -0.638 52.469 53.050 0.094 0.000 0.886 95 N CB 1.477 40.016 38.487 0.087 0.000 1.185 95 N HN 0.608 nan 8.380 nan 0.000 0.487 96 T N -1.419 113.105 114.554 -0.051 0.000 2.932 96 T HA 0.605 4.955 4.350 0.000 0.000 0.289 96 T C -1.112 173.428 174.700 -0.266 0.000 1.039 96 T CA -0.594 61.581 62.100 0.125 0.000 1.024 96 T CB 0.959 70.022 68.868 0.325 0.000 1.090 96 T HN 0.268 nan 8.240 nan 0.000 0.496 97 Y N 0.499 120.957 120.300 0.262 0.000 2.349 97 Y HA 0.546 5.096 4.550 0.000 0.000 0.324 97 Y C -0.302 175.717 175.900 0.198 0.000 1.005 97 Y CA -1.146 57.019 58.100 0.108 0.000 1.240 97 Y CB 1.100 39.422 38.460 -0.231 0.000 1.117 97 Y HN 0.583 nan 8.280 nan 0.000 0.463 98 I N 2.050 122.741 120.570 0.202 0.000 2.353 98 I HA 0.224 4.394 4.170 0.000 0.000 0.293 98 I C 0.501 176.712 176.117 0.156 0.000 0.992 98 I CA -0.679 60.607 61.300 -0.023 0.000 1.268 98 I CB 1.552 39.393 38.000 -0.266 0.000 1.387 98 I HN 0.504 nan 8.210 nan 0.000 0.478 99 S N 5.610 121.406 115.700 0.160 0.000 2.596 99 S HA -0.047 4.423 4.470 0.000 0.000 0.298 99 S C 1.235 175.750 174.600 -0.142 0.000 1.255 99 S CA 0.015 58.212 58.200 -0.004 0.000 1.083 99 S CB 0.311 63.632 63.200 0.202 0.000 0.837 99 S HN 0.765 nan 8.310 nan 0.000 0.499 100 K N 4.520 124.756 120.400 -0.274 0.000 2.062 100 K HA -0.093 4.228 4.320 0.000 0.000 0.205 100 K C 2.109 178.562 176.600 -0.245 0.000 1.051 100 K CA 1.414 57.570 56.287 -0.218 0.000 0.941 100 K CB -0.242 32.118 32.500 -0.234 0.000 0.719 100 K HN 0.717 nan 8.250 nan 0.000 0.440 101 K N -0.247 119.957 120.400 -0.327 0.000 2.103 101 K HA -0.162 4.158 4.320 0.000 0.000 0.207 101 K C 0.740 176.974 176.600 -0.611 0.000 1.048 101 K CA 1.463 57.473 56.287 -0.461 0.000 0.930 101 K CB 0.026 32.191 32.500 -0.559 0.000 0.716 101 K HN 0.336 nan 8.250 nan 0.000 0.444 102 H N -0.951 117.998 119.070 -0.201 0.000 2.472 102 H HA 0.265 4.821 4.556 0.000 0.000 0.287 102 H C 0.995 176.117 175.328 -0.343 0.000 1.112 102 H CA 0.371 56.203 56.048 -0.360 0.000 1.021 102 H CB 0.776 30.221 29.762 -0.528 0.000 1.635 102 H HN 0.281 nan 8.280 nan 0.000 0.559 103 A N 1.550 124.261 122.820 -0.182 0.000 1.940 103 A HA -0.204 4.116 4.320 0.000 0.000 0.219 103 A C 2.323 179.819 177.584 -0.146 0.000 1.176 103 A CA 1.735 53.680 52.037 -0.153 0.000 0.631 103 A CB -0.064 18.868 19.000 -0.113 0.000 0.814 103 A HN 0.455 nan 8.150 nan 0.000 0.446 104 E N 0.725 120.834 120.200 -0.152 0.000 2.338 104 E HA -0.168 4.182 4.350 0.000 0.000 0.197 104 E C 1.220 177.730 176.600 -0.150 0.000 1.007 104 E CA 1.368 57.697 56.400 -0.118 0.000 0.849 104 E CB -0.334 29.301 29.700 -0.108 0.000 0.774 104 E HN 0.674 nan 8.360 nan 0.000 0.506 105 K N 0.242 120.467 120.400 -0.291 0.000 2.393 105 K HA 0.069 4.389 4.320 0.000 0.000 0.193 105 K C -0.200 176.297 176.600 -0.171 0.000 1.026 105 K CA 0.194 56.253 56.287 -0.380 0.000 1.064 105 K CB 0.052 31.921 32.500 -1.051 0.000 0.833 105 K HN -0.030 nan 8.250 nan 0.000 0.521 106 N N 0.404 119.025 118.700 -0.131 0.000 2.738 106 N HA -0.146 4.594 4.740 0.000 0.000 0.249 106 N C -1.698 173.873 175.510 0.102 0.000 1.047 106 N CA 0.680 53.682 53.050 -0.080 0.000 0.707 106 N CB -1.171 37.404 38.487 0.146 0.000 0.937 106 N HN 0.241 nan 8.380 nan 0.000 0.545 107 W N 0.685 121.877 121.300 -0.180 0.000 2.335 107 W HA 0.508 5.168 4.660 0.000 0.000 0.307 107 W C 0.326 176.762 176.519 -0.137 0.000 1.117 107 W CA -0.600 56.723 57.345 -0.037 0.000 1.228 107 W CB -0.221 29.255 29.460 0.027 0.000 1.240 107 W HN -0.014 nan 8.180 nan 0.000 0.468 108 F N 1.266 121.360 119.950 0.240 0.000 2.483 108 F HA 0.486 5.014 4.527 0.000 0.000 0.329 108 F C 0.349 176.263 175.800 0.189 0.000 1.064 108 F CA -1.409 56.703 58.000 0.187 0.000 0.986 108 F CB 0.670 39.720 39.000 0.083 0.000 1.218 108 F HN -0.279 nan 8.300 nan 0.000 0.484 109 V N 1.776 121.938 119.914 0.414 0.000 2.455 109 V HA 0.642 4.762 4.120 0.000 0.000 0.273 109 V C 0.349 176.729 176.094 0.476 0.000 1.045 109 V CA -0.010 62.436 62.300 0.244 0.000 0.976 109 V CB 0.324 32.078 31.823 -0.115 0.000 0.993 109 V HN 0.889 nan 8.190 nan 0.000 0.475 110 G N 4.546 113.554 108.800 0.348 0.000 2.704 110 G HA2 0.713 4.673 3.960 0.000 0.000 0.293 110 G HA3 0.713 4.673 3.960 0.000 0.000 0.293 110 G C -1.724 173.252 174.900 0.126 0.000 1.421 110 G CA -0.719 44.536 45.100 0.260 0.000 0.870 110 G HN 0.545 nan 8.290 nan 0.000 0.492 111 L N 0.537 121.727 121.223 -0.056 0.000 2.381 111 L HA 0.523 4.863 4.340 0.000 0.000 0.268 111 L C 0.226 176.993 176.870 -0.172 0.000 0.997 111 L CA -1.023 53.755 54.840 -0.104 0.000 0.818 111 L CB 2.544 44.527 42.059 -0.128 0.000 1.310 111 L HN 0.413 nan 8.230 nan 0.000 0.416 112 K N 1.035 121.345 120.400 -0.149 0.000 2.102 112 K HA 0.239 4.560 4.320 0.000 0.000 0.244 112 K C 0.649 177.165 176.600 -0.140 0.000 1.021 112 K CA -0.591 55.613 56.287 -0.137 0.000 0.913 112 K CB 1.038 33.473 32.500 -0.108 0.000 1.062 112 K HN 0.448 nan 8.250 nan 0.000 0.485 113 K N 0.938 121.281 120.400 -0.094 0.000 2.152 113 K HA -0.183 4.137 4.320 0.000 0.000 0.206 113 K C 1.270 177.885 176.600 0.024 0.000 1.048 113 K CA 1.878 58.144 56.287 -0.035 0.000 0.933 113 K CB -0.245 32.232 32.500 -0.038 0.000 0.721 113 K HN 0.525 nan 8.250 nan 0.000 0.447 114 N N -0.220 118.444 118.700 -0.061 0.000 2.461 114 N HA -0.002 4.738 4.740 0.000 0.000 0.188 114 N C 0.927 176.265 175.510 -0.287 0.000 1.134 114 N CA 0.865 53.873 53.050 -0.070 0.000 0.878 114 N CB 0.402 38.854 38.487 -0.059 0.000 0.972 114 N HN 0.234 nan 8.380 nan 0.000 0.456 115 G N -0.771 107.661 108.800 -0.614 0.000 2.176 115 G HA2 -0.304 3.656 3.960 0.000 0.000 0.253 115 G HA3 -0.304 3.656 3.960 0.000 0.000 0.253 115 G C 0.097 174.759 174.900 -0.396 0.000 0.979 115 G CA 0.432 44.912 45.100 -1.035 0.000 0.641 115 G HN 0.872 nan 8.290 nan 0.000 0.530 116 S N -0.872 114.688 115.700 -0.233 0.000 2.632 116 S HA 0.634 5.104 4.470 0.000 0.000 0.271 116 S C 0.753 175.297 174.600 -0.093 0.000 1.260 116 S CA -0.197 57.929 58.200 -0.123 0.000 1.010 116 S CB 1.785 64.933 63.200 -0.087 0.000 0.965 116 S HN 0.792 nan 8.310 nan 0.000 0.534 117 C N 2.072 121.345 119.300 -0.047 0.000 2.652 117 C HA 0.428 4.889 4.460 0.000 0.000 0.412 117 C C 0.941 175.911 174.990 -0.032 0.000 1.294 117 C CA -0.294 58.713 59.018 -0.018 0.000 2.127 117 C CB -0.409 27.335 27.740 0.007 0.000 2.691 117 C HN 0.944 nan 8.230 nan 0.000 0.615 118 K N 1.258 121.645 120.400 -0.021 0.000 2.087 118 K HA 0.424 4.744 4.320 0.000 0.000 0.255 118 K C -0.073 176.495 176.600 -0.053 0.000 0.988 118 K CA -0.358 55.903 56.287 -0.042 0.000 0.915 118 K CB 0.603 33.078 32.500 -0.041 0.000 1.043 118 K HN 0.624 nan 8.250 nan 0.000 0.457 119 R N 1.149 121.590 120.500 -0.099 0.000 2.368 119 R HA 0.161 4.501 4.340 0.000 0.000 0.302 119 R C 1.188 177.319 176.300 -0.282 0.000 1.002 119 R CA -0.210 55.779 56.100 -0.186 0.000 0.929 119 R CB 1.249 31.427 30.300 -0.204 0.000 1.073 119 R HN 0.960 nan 8.270 nan 0.000 0.464 120 G N 3.661 112.171 108.800 -0.482 0.000 2.574 120 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 120 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 120 G C -0.988 173.438 174.900 -0.791 0.000 1.173 120 G CA 0.786 45.451 45.100 -0.725 0.000 0.772 120 G HN 0.482 nan 8.290 nan 0.000 0.585 121 P HA -0.023 nan 4.420 nan 0.000 0.223 121 P C 1.624 178.910 177.300 -0.024 0.000 1.144 121 P CA 0.748 63.708 63.100 -0.233 0.000 0.783 121 P CB 0.173 31.770 31.700 -0.172 0.000 0.771 122 R N -0.809 119.646 120.500 -0.074 0.000 2.359 122 R HA 0.174 4.514 4.340 0.000 0.000 0.231 122 R C 0.763 177.096 176.300 0.055 0.000 0.913 122 R CA 0.446 56.554 56.100 0.013 0.000 1.075 122 R CB -0.565 29.716 30.300 -0.031 0.000 1.087 122 R HN 0.286 nan 8.270 nan 0.000 0.515 123 T N -0.892 113.711 114.554 0.082 0.000 2.945 123 T HA 0.611 4.961 4.350 0.000 0.000 0.286 123 T C -0.397 174.426 174.700 0.204 0.000 1.025 123 T CA -0.681 61.451 62.100 0.053 0.000 1.039 123 T CB 1.878 70.829 68.868 0.138 0.000 1.068 123 T HN 0.480 nan 8.240 nan 0.000 0.497 124 H N -2.118 116.951 119.070 -0.001 0.000 3.005 124 H HA 0.415 4.971 4.556 0.000 0.000 0.311 124 H C -1.891 173.308 175.328 -0.216 0.000 1.366 124 H CA -1.224 54.846 56.048 0.037 0.000 1.210 124 H CB -0.432 29.398 29.762 0.113 0.000 1.894 124 H HN 0.557 nan 8.280 nan 0.000 0.520 125 Y N 1.202 121.533 120.300 0.053 0.000 2.805 125 Y HA 0.264 4.814 4.550 0.000 0.000 0.337 125 Y C 1.984 177.879 175.900 -0.007 0.000 1.252 125 Y CA 2.551 60.604 58.100 -0.078 0.000 1.515 125 Y CB 0.363 38.903 38.460 0.134 0.000 1.305 125 Y HN 1.207 nan 8.280 nan 0.000 0.600 126 G N 1.431 110.276 108.800 0.075 0.000 2.213 126 G HA2 -0.218 3.742 3.960 0.000 0.000 0.226 126 G HA3 -0.218 3.742 3.960 0.000 0.000 0.226 126 G C 0.104 174.943 174.900 -0.101 0.000 0.992 126 G CA -0.175 44.946 45.100 0.035 0.000 0.632 126 G HN 0.550 nan 8.290 nan 0.000 0.511 127 Q N -0.031 119.593 119.800 -0.293 0.000 2.260 127 Q HA 0.525 4.865 4.340 0.000 0.000 0.238 127 Q C 0.914 176.729 176.000 -0.309 0.000 0.948 127 Q CA -0.681 54.919 55.803 -0.338 0.000 0.895 127 Q CB 0.852 29.288 28.738 -0.504 0.000 1.218 127 Q HN 0.048 nan 8.270 nan 0.000 0.470 128 K N 0.589 120.822 120.400 -0.279 0.000 2.243 128 K HA 0.023 4.343 4.320 0.000 0.000 0.201 128 K C 1.628 177.991 176.600 -0.395 0.000 1.051 128 K CA 0.779 56.872 56.287 -0.322 0.000 0.970 128 K CB -0.146 32.200 32.500 -0.256 0.000 0.755 128 K HN 0.645 nan 8.250 nan 0.000 0.465 129 A N 2.029 124.640 122.820 -0.349 0.000 2.070 129 A HA -0.097 4.224 4.320 0.000 0.000 0.220 129 A C 2.005 179.349 177.584 -0.400 0.000 1.159 129 A CA 1.119 52.941 52.037 -0.358 0.000 0.656 129 A CB -0.713 18.137 19.000 -0.251 0.000 0.800 129 A HN 0.443 nan 8.150 nan 0.000 0.453 130 I N -3.261 117.082 120.570 -0.378 0.000 3.793 130 I HA 0.297 4.467 4.170 0.000 0.000 0.315 130 I C -0.231 175.736 176.117 -0.250 0.000 1.275 130 I CA -0.170 60.978 61.300 -0.253 0.000 1.214 130 I CB -0.080 37.630 38.000 -0.483 0.000 1.018 130 I HN -0.020 nan 8.210 nan 0.000 0.439 131 L N 1.883 122.809 121.223 -0.495 0.000 2.281 131 L HA 0.338 4.678 4.340 0.000 0.000 0.285 131 L C -1.175 175.375 176.870 -0.533 0.000 1.074 131 L CA -0.159 54.395 54.840 -0.476 0.000 0.817 131 L CB 0.266 41.819 42.059 -0.844 0.000 1.168 131 L HN 0.187 nan 8.230 nan 0.000 0.434 132 W N 4.272 125.617 121.300 0.075 0.000 2.689 132 W HA 0.589 5.249 4.660 0.000 0.000 0.340 132 W C -0.852 175.860 176.519 0.321 0.000 1.060 132 W CA -0.619 56.844 57.345 0.197 0.000 1.218 132 W CB 1.598 31.219 29.460 0.267 0.000 1.410 132 W HN 0.125 nan 8.180 nan 0.000 0.528 133 L N 5.792 127.365 121.223 0.582 0.000 2.343 133 L HA 0.552 4.892 4.340 0.000 0.000 0.278 133 L C -2.263 174.838 176.870 0.386 0.000 0.996 133 L CA -2.620 52.465 54.840 0.407 0.000 0.831 133 L CB 1.318 43.605 42.059 0.381 0.000 1.232 133 L HN 0.077 nan 8.230 nan 0.000 0.413 134 P HA 0.309 nan 4.420 nan 0.000 0.280 134 P C -1.309 176.108 177.300 0.195 0.000 1.244 134 P CA -0.222 63.030 63.100 0.254 0.000 0.784 134 P CB 1.194 33.020 31.700 0.211 0.000 0.913 135 L N 4.411 125.760 121.223 0.209 0.000 2.401 135 L HA 0.504 4.844 4.340 0.000 0.000 0.266 135 L C -2.311 174.627 176.870 0.113 0.000 0.991 135 L CA -2.780 52.152 54.840 0.154 0.000 0.818 135 L CB 2.731 44.909 42.059 0.199 0.000 1.321 135 L HN 0.184 nan 8.230 nan 0.000 0.413 136 P HA 0.100 nan 4.420 nan 0.000 0.272 136 P C -0.320 176.994 177.300 0.022 0.000 1.223 136 P CA -0.221 62.905 63.100 0.044 0.000 0.784 136 P CB 1.298 33.014 31.700 0.027 0.000 0.923 137 V N 0.000 119.916 119.914 0.004 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 137 V CB 0.000 31.796 31.823 -0.046 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556