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 1a3r_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LTVTTGEKVT MTcKSSRTQK NYLTWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLSISGVQA EDLAVYYcQN NYNYPLTFGA DATA SEQUENCE GTKLELKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.331 176.300 0.052 0.000 2.045 1 D CA 0.000 54.031 54.000 0.051 0.000 0.868 1 D CB 0.000 40.828 40.800 0.046 0.000 0.688 2 I N 1.214 121.818 120.570 0.057 0.000 2.352 2 I HA 0.256 4.426 4.170 0.000 0.000 0.290 2 I C 0.117 176.261 176.117 0.046 0.000 1.036 2 I CA -0.730 60.603 61.300 0.055 0.000 1.336 2 I CB 0.980 39.019 38.000 0.066 0.000 1.407 2 I HN 0.012 nan 8.210 nan 0.000 0.497 3 V N 7.398 127.340 119.914 0.047 0.000 2.465 3 V HA 0.310 4.430 4.120 0.000 0.000 0.279 3 V C 0.351 176.475 176.094 0.050 0.000 1.045 3 V CA -0.524 61.805 62.300 0.048 0.000 0.938 3 V CB 1.306 33.157 31.823 0.048 0.000 0.986 3 V HN 0.567 nan 8.190 nan 0.000 0.467 4 M N 3.843 123.475 119.600 0.053 0.000 2.149 4 M HA 0.405 4.885 4.480 0.000 0.000 0.342 4 M C -0.193 176.150 176.300 0.072 0.000 1.068 4 M CA -0.166 55.165 55.300 0.053 0.000 0.991 4 M CB 1.039 33.660 32.600 0.034 0.000 1.596 4 M HN 0.544 nan 8.290 nan 0.000 0.439 5 T N 3.953 118.552 114.554 0.076 0.000 2.772 5 T HA 0.480 4.830 4.350 0.000 0.000 0.288 5 T C 0.002 174.763 174.700 0.102 0.000 0.994 5 T CA -0.556 61.594 62.100 0.084 0.000 0.951 5 T CB 1.384 70.296 68.868 0.073 0.000 0.933 5 T HN 0.497 nan 8.240 nan 0.000 0.447 6 Q N 1.815 121.682 119.800 0.112 0.000 2.266 6 Q HA 0.744 5.084 4.340 0.000 0.000 0.261 6 Q C -0.511 175.562 176.000 0.122 0.000 0.985 6 Q CA -0.855 55.033 55.803 0.142 0.000 0.873 6 Q CB 1.927 30.762 28.738 0.163 0.000 1.306 6 Q HN 0.815 nan 8.270 nan 0.000 0.447 7 S N 0.564 116.343 115.700 0.132 0.000 2.537 7 S HA 0.617 5.087 4.470 0.000 0.000 0.271 7 S C -2.930 171.727 174.600 0.094 0.000 1.148 7 S CA -1.231 57.027 58.200 0.097 0.000 0.868 7 S CB 1.956 65.203 63.200 0.078 0.000 1.115 7 S HN 0.355 nan 8.310 nan 0.000 0.461 8 P HA 0.307 nan 4.420 nan 0.000 0.277 8 P C 0.879 178.216 177.300 0.062 0.000 1.271 8 P CA -0.506 62.628 63.100 0.057 0.000 0.795 8 P CB 0.917 32.642 31.700 0.042 0.000 1.101 9 S N -1.407 114.323 115.700 0.051 0.000 2.436 9 S HA 0.043 4.513 4.470 0.000 0.000 0.228 9 S C 0.971 175.596 174.600 0.042 0.000 1.014 9 S CA 0.381 58.609 58.200 0.047 0.000 0.950 9 S CB -0.364 62.860 63.200 0.040 0.000 0.784 9 S HN 0.549 nan 8.310 nan 0.000 0.504 10 S N -0.119 115.606 115.700 0.042 0.000 2.540 10 S HA 0.733 5.203 4.470 0.000 0.000 0.275 10 S C -1.871 172.756 174.600 0.046 0.000 1.123 10 S CA -0.746 57.480 58.200 0.044 0.000 0.907 10 S CB 1.600 64.820 63.200 0.033 0.000 1.081 10 S HN 0.364 nan 8.310 nan 0.000 0.476 11 L N 3.502 124.758 121.223 0.055 0.000 2.505 11 L HA 0.632 4.972 4.340 0.000 0.000 0.266 11 L C -0.952 175.955 176.870 0.061 0.000 0.954 11 L CA 0.180 55.048 54.840 0.048 0.000 0.852 11 L CB 2.153 44.233 42.059 0.036 0.000 1.282 11 L HN 0.708 nan 8.230 nan 0.000 0.403 12 T N 4.646 119.236 114.554 0.060 0.000 2.772 12 T HA 0.727 5.077 4.350 0.000 0.000 0.288 12 T C -0.461 174.274 174.700 0.059 0.000 0.994 12 T CA -0.411 61.738 62.100 0.081 0.000 0.951 12 T CB 1.121 70.053 68.868 0.106 0.000 0.933 12 T HN 0.543 nan 8.240 nan 0.000 0.447 13 V N 0.720 120.663 119.914 0.048 0.000 3.102 13 V HA 0.944 5.064 4.120 0.000 0.000 0.312 13 V C 0.029 176.128 176.094 0.008 0.000 1.135 13 V CA -1.215 61.096 62.300 0.019 0.000 1.022 13 V CB 1.772 33.592 31.823 -0.006 0.000 1.056 13 V HN 0.848 nan 8.190 nan 0.000 0.436 14 T N -0.694 113.855 114.554 -0.009 0.000 2.902 14 T HA 0.558 4.908 4.350 0.000 0.000 0.283 14 T C 0.329 175.007 174.700 -0.036 0.000 1.009 14 T CA 0.201 62.286 62.100 -0.025 0.000 1.051 14 T CB 0.993 69.848 68.868 -0.022 0.000 0.999 14 T HN 1.586 nan 8.240 nan 0.000 0.474 15 T N -0.306 114.221 114.554 -0.044 0.000 2.933 15 T HA 0.395 4.745 4.350 0.000 0.000 0.306 15 T C 1.602 176.274 174.700 -0.048 0.000 1.045 15 T CA 0.123 62.195 62.100 -0.047 0.000 1.143 15 T CB -0.156 68.683 68.868 -0.048 0.000 1.003 15 T HN 1.987 nan 8.240 nan 0.000 0.540 16 G N 2.359 111.125 108.800 -0.056 0.000 2.258 16 G HA2 -0.245 3.715 3.960 0.000 0.000 0.233 16 G HA3 -0.245 3.715 3.960 0.000 0.000 0.233 16 G C -0.032 174.831 174.900 -0.062 0.000 1.006 16 G CA 0.177 45.242 45.100 -0.057 0.000 0.620 16 G HN 1.263 nan 8.290 nan 0.000 0.511 17 E N 0.804 120.968 120.200 -0.059 0.000 2.345 17 E HA 0.589 4.939 4.350 0.000 0.000 0.259 17 E C 0.080 176.631 176.600 -0.081 0.000 1.117 17 E CA -0.663 55.701 56.400 -0.060 0.000 0.913 17 E CB 0.995 30.668 29.700 -0.046 0.000 1.057 17 E HN 0.283 nan 8.360 nan 0.000 0.432 18 K N 1.408 121.761 120.400 -0.079 0.000 2.258 18 K HA 0.248 4.568 4.320 0.000 0.000 0.284 18 K C -1.217 175.325 176.600 -0.097 0.000 1.051 18 K CA -0.587 55.641 56.287 -0.098 0.000 0.923 18 K CB 1.027 33.476 32.500 -0.085 0.000 1.046 18 K HN 0.423 nan 8.250 nan 0.000 0.474 19 V N 2.945 122.782 119.914 -0.130 0.000 2.667 19 V HA 0.447 4.567 4.120 0.000 0.000 0.308 19 V C -0.400 175.608 176.094 -0.143 0.000 1.048 19 V CA -0.731 61.492 62.300 -0.128 0.000 0.928 19 V CB 1.955 33.684 31.823 -0.158 0.000 1.004 19 V HN 0.863 nan 8.190 nan 0.000 0.444 20 T N 5.654 120.140 114.554 -0.112 0.000 2.991 20 T HA 0.624 4.974 4.350 0.000 0.000 0.303 20 T C -0.583 174.071 174.700 -0.076 0.000 1.015 20 T CA -0.505 61.532 62.100 -0.106 0.000 1.007 20 T CB 1.267 70.094 68.868 -0.067 0.000 1.034 20 T HN 0.749 nan 8.240 nan 0.000 0.446 21 M N 0.923 120.469 119.600 -0.090 0.000 2.530 21 M HA 0.772 5.252 4.480 0.000 0.000 0.307 21 M C -1.008 175.358 176.300 0.110 0.000 1.161 21 M CA -0.767 54.534 55.300 0.001 0.000 0.903 21 M CB 2.147 34.742 32.600 -0.009 0.000 1.711 21 M HN 0.296 nan 8.290 nan 0.000 0.451 22 T N 1.282 115.952 114.554 0.193 0.000 2.888 22 T HA 0.568 4.918 4.350 0.000 0.000 0.284 22 T C -1.302 173.608 174.700 0.350 0.000 1.017 22 T CA -0.545 61.714 62.100 0.265 0.000 1.022 22 T CB 1.596 70.557 68.868 0.154 0.000 1.013 22 T HN 0.831 nan 8.240 nan 0.000 0.465 23 c N 3.890 122.720 118.600 0.384 0.000 2.432 23 c HA 0.639 5.209 4.570 0.000 0.000 0.334 23 c C -0.949 173.296 174.090 0.259 0.000 1.155 23 c CA -0.763 55.719 56.329 0.254 0.000 1.335 23 c CB -0.445 42.091 42.510 0.045 0.000 1.964 23 c HN 0.905 nan 8.230 nan 0.000 0.444 24 K N 3.836 124.341 120.400 0.174 0.000 2.259 24 K HA 0.683 5.003 4.320 0.000 0.000 0.252 24 K C -0.339 176.340 176.600 0.132 0.000 0.936 24 K CA -0.179 56.203 56.287 0.157 0.000 0.810 24 K CB 2.138 34.694 32.500 0.094 0.000 1.143 24 K HN 0.789 nan 8.250 nan 0.000 0.427 25 S N -0.550 115.238 115.700 0.147 0.000 2.578 25 S HA 0.149 4.619 4.470 0.000 0.000 0.301 25 S C 0.827 175.469 174.600 0.069 0.000 1.091 25 S CA -0.801 57.461 58.200 0.102 0.000 1.032 25 S CB 1.647 64.919 63.200 0.120 0.000 1.064 25 S HN 0.615 nan 8.310 nan 0.000 0.508 26 S N 1.151 116.883 115.700 0.053 0.000 2.603 26 S HA -0.019 4.451 4.470 0.000 0.000 0.229 26 S C 1.395 176.013 174.600 0.031 0.000 0.972 26 S CA 0.564 58.788 58.200 0.040 0.000 0.935 26 S CB -0.823 62.401 63.200 0.040 0.000 0.769 26 S HN 0.997 nan 8.310 nan 0.000 0.536 27 R N 0.146 120.671 120.500 0.042 0.000 2.351 27 R HA -0.304 4.036 4.340 0.000 0.000 0.152 27 R C 1.453 177.760 176.300 0.011 0.000 0.888 27 R CA 2.556 58.670 56.100 0.023 0.000 1.886 27 R CB -2.635 27.678 30.300 0.023 0.000 0.907 27 R HN 0.710 nan 8.270 nan 0.000 0.665 28 T N -2.163 112.404 114.554 0.022 0.000 3.065 28 T HA 0.096 4.446 4.350 0.000 0.000 0.252 28 T C 0.598 175.255 174.700 -0.072 0.000 1.099 28 T CA 0.625 62.712 62.100 -0.021 0.000 1.063 28 T CB 0.465 69.337 68.868 0.007 0.000 0.948 28 T HN 0.395 nan 8.240 nan 0.000 0.506 29 Q N 0.294 120.072 119.800 -0.036 0.000 2.481 29 Q HA -0.130 4.210 4.340 0.000 0.000 0.272 29 Q C -0.712 175.212 176.000 -0.127 0.000 1.157 29 Q CA 1.038 56.805 55.803 -0.059 0.000 0.935 29 Q CB -1.741 26.963 28.738 -0.057 0.000 1.338 29 Q HN 0.705 nan 8.270 nan 0.000 0.494 30 K N 0.403 120.693 120.400 -0.184 0.000 2.318 30 K HA 0.467 4.787 4.320 0.000 0.000 0.249 30 K C -0.060 176.316 176.600 -0.374 0.000 0.942 30 K CA -0.743 55.305 56.287 -0.398 0.000 0.808 30 K CB 1.238 33.232 32.500 -0.844 0.000 1.189 30 K HN -0.005 nan 8.250 nan 0.000 0.428 31 N N 2.142 120.656 118.700 -0.310 0.000 2.425 31 N HA 0.168 4.908 4.740 0.000 0.000 0.268 31 N C -1.113 174.220 175.510 -0.296 0.000 0.991 31 N CA -0.307 52.663 53.050 -0.133 0.000 0.931 31 N CB 0.904 39.484 38.487 0.155 0.000 1.130 31 N HN 0.429 nan 8.380 nan 0.000 0.493 32 Y N 2.217 122.562 120.300 0.076 0.000 2.736 32 Y HA 0.223 4.773 4.550 0.000 0.000 0.339 32 Y C 0.229 176.091 175.900 -0.064 0.000 1.301 32 Y CA -0.308 57.858 58.100 0.111 0.000 1.676 32 Y CB 0.280 38.844 38.460 0.174 0.000 1.725 32 Y HN 0.271 nan 8.280 nan 0.000 0.466 33 L N 2.302 123.434 121.223 -0.153 0.000 2.356 33 L HA 0.607 4.947 4.340 0.000 0.000 0.277 33 L C -0.713 176.007 176.870 -0.251 0.000 0.996 33 L CA -0.124 54.482 54.840 -0.390 0.000 0.822 33 L CB 1.898 43.379 42.059 -0.964 0.000 1.256 33 L HN 0.255 nan 8.230 nan 0.000 0.413 34 T N 3.604 117.995 114.554 -0.273 0.000 2.829 34 T HA 0.454 4.804 4.350 0.000 0.000 0.280 34 T C -1.098 173.408 174.700 -0.323 0.000 0.999 34 T CA -0.147 61.819 62.100 -0.223 0.000 0.983 34 T CB 1.047 69.802 68.868 -0.189 0.000 0.968 34 T HN 0.508 nan 8.240 nan 0.000 0.446 35 W N 2.014 123.196 121.300 -0.196 0.000 2.573 35 W HA 0.650 5.310 4.660 0.000 0.000 0.326 35 W C -0.841 175.548 176.519 -0.217 0.000 1.049 35 W CA -0.675 56.634 57.345 -0.060 0.000 1.220 35 W CB 1.041 30.514 29.460 0.023 0.000 1.373 35 W HN 0.605 nan 8.180 nan 0.000 0.507 36 Y N 0.829 121.412 120.300 0.472 0.000 2.570 36 Y HA 0.426 4.976 4.550 0.000 0.000 0.345 36 Y C -0.205 175.862 175.900 0.278 0.000 1.014 36 Y CA -1.387 56.904 58.100 0.318 0.000 1.063 36 Y CB 2.178 40.820 38.460 0.304 0.000 1.272 36 Y HN 0.292 nan 8.280 nan 0.000 0.477 37 Q N 2.043 121.997 119.800 0.256 0.000 2.337 37 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 37 Q C -1.765 174.216 176.000 -0.032 0.000 1.043 37 Q CA -0.853 54.904 55.803 -0.077 0.000 0.794 37 Q CB 2.127 30.755 28.738 -0.184 0.000 1.281 37 Q HN 0.803 nan 8.270 nan 0.000 0.446 38 Q N 3.881 123.625 119.800 -0.093 0.000 2.347 38 Q HA 0.338 4.678 4.340 0.000 0.000 0.265 38 Q C -1.325 174.636 176.000 -0.065 0.000 1.024 38 Q CA -0.456 55.338 55.803 -0.016 0.000 0.731 38 Q CB 1.341 30.138 28.738 0.099 0.000 1.245 38 Q HN 0.521 nan 8.270 nan 0.000 0.472 39 K N 3.514 123.881 120.400 -0.054 0.000 2.202 39 K HA 0.300 4.620 4.320 0.000 0.000 0.264 39 K C -2.415 174.177 176.600 -0.013 0.000 1.010 39 K CA -1.703 54.562 56.287 -0.037 0.000 0.940 39 K CB 0.453 32.940 32.500 -0.022 0.000 0.983 39 K HN 0.398 nan 8.250 nan 0.000 0.475 40 P HA -0.088 nan 4.420 nan 0.000 0.258 40 P C 0.343 177.647 177.300 0.007 0.000 1.187 40 P CA 1.047 64.153 63.100 0.010 0.000 0.767 40 P CB 0.240 31.950 31.700 0.017 0.000 0.770 41 G N 1.982 110.787 108.800 0.008 0.000 2.148 41 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 41 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 41 G C 0.045 174.942 174.900 -0.005 0.000 0.981 41 G CA -0.191 44.911 45.100 0.003 0.000 0.670 41 G HN 0.558 nan 8.290 nan 0.000 0.528 42 Q N -0.359 119.437 119.800 -0.008 0.000 2.378 42 Q HA 0.670 5.010 4.340 0.000 0.000 0.276 42 Q C -0.104 175.884 176.000 -0.020 0.000 1.083 42 Q CA -0.625 55.171 55.803 -0.012 0.000 0.856 42 Q CB 1.619 30.351 28.738 -0.009 0.000 1.383 42 Q HN 0.219 nan 8.270 nan 0.000 0.458 43 S N 1.687 117.374 115.700 -0.021 0.000 2.592 43 S HA 0.308 4.778 4.470 0.000 0.000 0.271 43 S C -2.219 172.368 174.600 -0.022 0.000 1.326 43 S CA -0.913 57.268 58.200 -0.032 0.000 1.024 43 S CB 0.270 63.456 63.200 -0.025 0.000 0.921 43 S HN 0.334 nan 8.310 nan 0.000 0.527 44 P HA 0.206 nan 4.420 nan 0.000 0.270 44 P C -0.626 176.721 177.300 0.079 0.000 1.223 44 P CA -0.261 62.841 63.100 0.003 0.000 0.785 44 P CB 0.440 32.074 31.700 -0.110 0.000 0.923 45 K N 1.797 122.290 120.400 0.155 0.000 2.482 45 K HA 0.380 4.700 4.320 0.000 0.000 0.251 45 K C -1.175 175.555 176.600 0.217 0.000 0.936 45 K CA -0.864 55.509 56.287 0.143 0.000 0.791 45 K CB 1.329 33.857 32.500 0.047 0.000 1.213 45 K HN 0.372 nan 8.250 nan 0.000 0.428 46 L N 5.968 127.294 121.223 0.171 0.000 2.367 46 L HA 0.156 4.496 4.340 0.000 0.000 0.275 46 L C 0.320 177.160 176.870 -0.050 0.000 1.129 46 L CA 0.021 54.846 54.840 -0.026 0.000 0.839 46 L CB 0.490 42.505 42.059 -0.074 0.000 1.133 46 L HN 0.814 nan 8.230 nan 0.000 0.453 47 L N 5.376 126.551 121.223 -0.081 0.000 2.347 47 L HA 0.336 4.676 4.340 0.000 0.000 0.196 47 L C 0.058 176.908 176.870 -0.033 0.000 1.072 47 L CA 0.214 55.003 54.840 -0.086 0.000 0.817 47 L CB 0.297 42.270 42.059 -0.144 0.000 1.029 47 L HN 0.493 nan 8.230 nan 0.000 0.478 48 I N -0.863 119.718 120.570 0.017 0.000 2.686 48 I HA 0.272 4.442 4.170 0.000 0.000 0.295 48 I C -1.310 174.843 176.117 0.060 0.000 1.114 48 I CA -0.869 60.447 61.300 0.027 0.000 1.038 48 I CB 2.337 40.390 38.000 0.088 0.000 1.238 48 I HN -0.037 nan 8.210 nan 0.000 0.420 49 Y N 2.071 122.305 120.300 -0.110 0.000 2.602 49 Y HA 0.607 5.157 4.550 0.000 0.000 0.342 49 Y C -0.825 175.055 175.900 -0.032 0.000 1.029 49 Y CA -1.741 56.258 58.100 -0.168 0.000 1.080 49 Y CB 0.689 38.932 38.460 -0.362 0.000 1.284 49 Y HN 0.609 nan 8.280 nan 0.000 0.485 50 W N 1.078 122.386 121.300 0.013 0.000 4.435 50 W HA -0.246 4.414 4.660 0.000 0.000 0.351 50 W C 1.163 177.593 176.519 -0.148 0.000 1.319 50 W CA 2.231 59.477 57.345 -0.164 0.000 0.791 50 W CB -1.999 27.355 29.460 -0.177 0.000 2.419 50 W HN 1.640 nan 8.180 nan 0.000 1.406 51 A N -2.249 120.625 122.820 0.091 0.000 3.925 51 A HA -0.383 3.937 4.320 0.000 0.000 0.247 51 A C 1.598 179.293 177.584 0.184 0.000 0.630 51 A CA 3.799 55.914 52.037 0.130 0.000 1.174 51 A CB -1.910 17.200 19.000 0.184 0.000 1.222 51 A HN 1.578 nan 8.150 nan 0.000 0.676 52 S N -2.800 112.958 115.700 0.097 0.000 2.993 52 S HA 0.439 4.909 4.470 0.000 0.000 0.257 52 S C 0.087 174.659 174.600 -0.046 0.000 0.997 52 S CA 0.790 59.019 58.200 0.048 0.000 1.191 52 S CB 0.119 63.356 63.200 0.063 0.000 1.143 52 S HN 0.862 nan 8.310 nan 0.000 0.655 53 T N 3.566 118.013 114.554 -0.179 0.000 2.749 53 T HA 0.436 4.786 4.350 0.000 0.000 0.287 53 T C -0.113 174.309 174.700 -0.462 0.000 0.970 53 T CA -0.441 61.435 62.100 -0.373 0.000 0.980 53 T CB 0.866 69.345 68.868 -0.649 0.000 0.924 53 T HN 0.262 nan 8.240 nan 0.000 0.456 54 R N 2.228 122.590 120.500 -0.230 0.000 2.441 54 R HA 0.272 4.612 4.340 0.000 0.000 0.284 54 R C 0.522 176.782 176.300 -0.066 0.000 1.070 54 R CA -0.561 55.467 56.100 -0.120 0.000 1.047 54 R CB 1.083 31.362 30.300 -0.035 0.000 1.016 54 R HN 0.656 nan 8.270 nan 0.000 0.477 55 E N 1.040 121.258 120.200 0.031 0.000 2.373 55 E HA 0.051 4.401 4.350 0.000 0.000 0.263 55 E C -0.604 176.020 176.600 0.041 0.000 1.073 55 E CA -0.259 56.202 56.400 0.102 0.000 0.894 55 E CB 0.879 30.628 29.700 0.082 0.000 1.008 55 E HN 0.402 nan 8.360 nan 0.000 0.420 56 S N 1.144 116.868 115.700 0.040 0.000 2.546 56 S HA 0.277 4.747 4.470 0.000 0.000 0.290 56 S C 0.835 175.446 174.600 0.020 0.000 1.290 56 S CA 0.648 58.863 58.200 0.025 0.000 1.069 56 S CB 0.733 63.946 63.200 0.021 0.000 0.846 56 S HN 0.838 nan 8.310 nan 0.000 0.495 57 G N 1.882 110.694 108.800 0.021 0.000 2.258 57 G HA2 -0.248 3.712 3.960 0.000 0.000 0.233 57 G HA3 -0.248 3.712 3.960 0.000 0.000 0.233 57 G C 0.139 175.057 174.900 0.030 0.000 1.006 57 G CA -0.122 44.991 45.100 0.023 0.000 0.620 57 G HN 0.741 nan 8.290 nan 0.000 0.511 58 V N 3.446 123.375 119.914 0.025 0.000 2.521 58 V HA 0.356 4.476 4.120 0.000 0.000 0.286 58 V C -1.041 175.112 176.094 0.097 0.000 1.034 58 V CA -0.759 61.560 62.300 0.032 0.000 1.045 58 V CB 0.873 32.690 31.823 -0.010 0.000 0.974 58 V HN 0.229 nan 8.190 nan 0.000 0.480 59 P HA 0.049 nan 4.420 nan 0.000 0.266 59 P C 0.160 177.567 177.300 0.179 0.000 1.193 59 P CA 0.040 63.254 63.100 0.190 0.000 0.770 59 P CB 0.455 32.319 31.700 0.273 0.000 0.836 60 D N 0.884 121.332 120.400 0.081 0.000 2.264 60 D HA -0.154 4.486 4.640 0.000 0.000 0.208 60 D C 1.714 178.014 176.300 0.000 0.000 0.966 60 D CA 0.791 54.815 54.000 0.040 0.000 0.864 60 D CB -0.242 40.565 40.800 0.010 0.000 0.933 60 D HN 0.481 nan 8.370 nan 0.000 0.499 61 R N 0.259 120.725 120.500 -0.056 0.000 2.280 61 R HA -0.017 4.323 4.340 0.000 0.000 0.207 61 R C -0.207 175.903 176.300 -0.317 0.000 1.043 61 R CA 0.361 56.337 56.100 -0.206 0.000 1.006 61 R CB -0.401 29.722 30.300 -0.296 0.000 0.885 61 R HN 0.051 nan 8.270 nan 0.000 0.467 62 F N 1.785 121.693 119.950 -0.069 0.000 2.404 62 F HA 0.310 4.837 4.527 0.000 0.000 0.358 62 F C 0.073 175.808 175.800 -0.110 0.000 1.120 62 F CA -0.085 57.852 58.000 -0.104 0.000 1.144 62 F CB 1.829 40.786 39.000 -0.072 0.000 1.133 62 F HN -0.170 nan 8.300 nan 0.000 0.495 63 T N 2.275 116.828 114.554 -0.001 0.000 2.876 63 T HA 0.721 5.071 4.350 0.000 0.000 0.289 63 T C -0.062 174.591 174.700 -0.079 0.000 1.014 63 T CA -0.919 61.161 62.100 -0.033 0.000 0.986 63 T CB 1.772 70.609 68.868 -0.052 0.000 1.021 63 T HN 0.736 nan 8.240 nan 0.000 0.458 64 G N 1.091 109.869 108.800 -0.037 0.000 2.542 64 G HA2 0.702 4.662 3.960 0.000 0.000 0.311 64 G HA3 0.702 4.662 3.960 0.000 0.000 0.311 64 G C -0.791 174.158 174.900 0.081 0.000 1.298 64 G CA -0.655 44.441 45.100 -0.005 0.000 0.973 64 G HN 0.923 nan 8.290 nan 0.000 0.487 65 S N -0.440 115.349 115.700 0.149 0.000 2.688 65 S HA 0.960 5.430 4.470 0.000 0.000 0.275 65 S C -0.076 174.660 174.600 0.227 0.000 1.175 65 S CA -0.061 58.228 58.200 0.148 0.000 0.818 65 S CB 1.606 64.842 63.200 0.060 0.000 1.157 65 S HN 2.631 nan 8.310 nan 0.000 0.482 66 G N -0.366 108.502 108.800 0.113 0.000 2.440 66 G HA2 0.423 4.383 3.960 0.000 0.000 0.684 66 G HA3 0.423 4.383 3.960 0.000 0.000 0.684 66 G C -0.666 174.167 174.900 -0.113 0.000 1.309 66 G CA -0.128 44.934 45.100 -0.062 0.000 0.931 66 G HN 1.815 nan 8.290 nan 0.000 0.612 67 S N -0.887 114.550 115.700 -0.439 0.000 2.547 67 S HA 0.855 5.325 4.470 0.000 0.000 0.270 67 S C 0.985 175.347 174.600 -0.398 0.000 1.150 67 S CA 1.388 59.438 58.200 -0.249 0.000 0.850 67 S CB 1.050 64.200 63.200 -0.083 0.000 1.118 67 S HN 2.983 nan 8.310 nan 0.000 0.461 68 G N 2.529 111.242 108.800 -0.145 0.000 3.487 68 G HA2 -0.332 3.628 3.960 0.000 0.000 0.295 68 G HA3 -0.332 3.628 3.960 0.000 0.000 0.295 68 G C 0.887 175.736 174.900 -0.086 0.000 1.454 68 G CA 1.441 46.473 45.100 -0.112 0.000 1.039 68 G HN 1.945 nan 8.290 nan 0.000 0.624 69 T N -2.355 112.068 114.554 -0.218 0.000 2.975 69 T HA 0.401 4.751 4.350 0.000 0.000 0.261 69 T C 0.026 174.616 174.700 -0.183 0.000 0.984 69 T CA 0.983 63.039 62.100 -0.073 0.000 0.911 69 T CB 0.733 69.582 68.868 -0.031 0.000 1.127 69 T HN 0.494 nan 8.240 nan 0.000 0.514 70 D N 1.079 121.164 120.400 -0.525 0.000 2.408 70 D HA 0.541 5.181 4.640 0.000 0.000 0.243 70 D C -1.369 174.523 176.300 -0.680 0.000 1.075 70 D CA -0.239 53.533 54.000 -0.379 0.000 0.832 70 D CB 1.563 42.242 40.800 -0.203 0.000 1.162 70 D HN 0.230 nan 8.370 nan 0.000 0.515 71 F N 0.308 120.324 119.950 0.111 0.000 2.588 71 F HA 0.453 4.980 4.527 0.000 0.000 0.314 71 F C 0.622 176.594 175.800 0.286 0.000 1.069 71 F CA -0.722 57.394 58.000 0.193 0.000 0.931 71 F CB 2.307 41.440 39.000 0.222 0.000 1.260 71 F HN 0.062 nan 8.300 nan 0.000 0.465 72 T N 0.019 114.843 114.554 0.450 0.000 2.903 72 T HA 0.740 5.090 4.350 0.000 0.000 0.299 72 T C -1.817 172.888 174.700 0.008 0.000 1.093 72 T CA -0.779 61.473 62.100 0.252 0.000 1.002 72 T CB 1.943 70.862 68.868 0.085 0.000 1.127 72 T HN 0.602 nan 8.240 nan 0.000 0.488 73 L N 1.482 122.483 121.223 -0.370 0.000 2.356 73 L HA 0.809 5.149 4.340 0.000 0.000 0.277 73 L C -0.821 175.810 176.870 -0.398 0.000 0.996 73 L CA -0.104 54.309 54.840 -0.713 0.000 0.822 73 L CB 2.008 43.146 42.059 -1.536 0.000 1.256 73 L HN 0.902 nan 8.230 nan 0.000 0.413 74 S N 5.574 121.104 115.700 -0.283 0.000 2.513 74 S HA 0.728 5.198 4.470 0.000 0.000 0.299 74 S C -0.635 173.808 174.600 -0.262 0.000 1.087 74 S CA -0.456 57.608 58.200 -0.227 0.000 1.012 74 S CB 1.485 64.592 63.200 -0.154 0.000 1.044 74 S HN 0.518 nan 8.310 nan 0.000 0.485 75 I N 2.060 122.448 120.570 -0.303 0.000 2.411 75 I HA 0.273 4.444 4.170 0.000 0.000 0.284 75 I C -0.329 175.607 176.117 -0.302 0.000 1.012 75 I CA -0.430 60.613 61.300 -0.428 0.000 1.119 75 I CB 1.753 39.448 38.000 -0.509 0.000 1.261 75 I HN 0.420 nan 8.210 nan 0.000 0.448 76 S N 4.815 120.350 115.700 -0.275 0.000 2.411 76 S HA 0.458 4.928 4.470 0.000 0.000 0.304 76 S C 0.763 175.256 174.600 -0.177 0.000 1.098 76 S CA -0.242 57.847 58.200 -0.186 0.000 1.068 76 S CB 0.617 63.731 63.200 -0.143 0.000 1.032 76 S HN 1.066 nan 8.310 nan 0.000 0.511 77 G N 2.150 110.859 108.800 -0.150 0.000 2.638 77 G HA2 -0.196 3.764 3.960 0.000 0.000 0.269 77 G HA3 -0.196 3.764 3.960 0.000 0.000 0.269 77 G C -0.109 174.706 174.900 -0.142 0.000 1.141 77 G CA -0.312 44.714 45.100 -0.123 0.000 1.081 77 G HN 0.817 nan 8.290 nan 0.000 0.527 78 V N 0.639 120.467 119.914 -0.144 0.000 2.694 78 V HA 0.354 4.474 4.120 0.000 0.000 0.306 78 V C 0.808 176.853 176.094 -0.080 0.000 1.054 78 V CA 0.944 63.165 62.300 -0.132 0.000 1.161 78 V CB 0.806 32.566 31.823 -0.105 0.000 0.916 78 V HN 0.688 nan 8.190 nan 0.000 0.490 79 Q N 4.444 124.210 119.800 -0.058 0.000 2.385 79 Q HA 0.622 4.962 4.340 0.000 0.000 0.262 79 Q C 1.150 177.146 176.000 -0.007 0.000 1.050 79 Q CA -0.332 55.454 55.803 -0.030 0.000 0.903 79 Q CB 1.522 30.248 28.738 -0.020 0.000 1.325 79 Q HN 0.801 nan 8.270 nan 0.000 0.485 80 A N 0.747 123.560 122.820 -0.011 0.000 2.015 80 A HA -0.177 4.143 4.320 0.000 0.000 0.219 80 A C 1.566 179.156 177.584 0.010 0.000 1.163 80 A CA 1.622 53.651 52.037 -0.012 0.000 0.646 80 A CB -0.366 18.616 19.000 -0.030 0.000 0.806 80 A HN 0.761 nan 8.150 nan 0.000 0.448 81 E N -0.311 119.907 120.200 0.029 0.000 2.478 81 E HA -0.077 4.273 4.350 0.000 0.000 0.194 81 E C -0.211 176.450 176.600 0.101 0.000 1.045 81 E CA 0.589 57.019 56.400 0.051 0.000 0.868 81 E CB -0.288 29.443 29.700 0.050 0.000 0.885 81 E HN 0.428 nan 8.360 nan 0.000 0.505 82 D N 1.356 121.833 120.400 0.129 0.000 2.349 82 D HA 0.023 4.663 4.640 0.000 0.000 0.224 82 D C 0.437 176.886 176.300 0.249 0.000 1.029 82 D CA 0.003 54.150 54.000 0.244 0.000 0.879 82 D CB -0.123 40.799 40.800 0.204 0.000 0.906 82 D HN 0.173 nan 8.370 nan 0.000 0.528 83 L N 0.944 122.248 121.223 0.136 0.000 2.562 83 L HA 0.340 4.680 4.340 0.000 0.000 0.271 83 L C -0.079 176.835 176.870 0.073 0.000 1.167 83 L CA 0.142 55.046 54.840 0.106 0.000 0.917 83 L CB -0.355 41.732 42.059 0.046 0.000 1.187 83 L HN 0.042 nan 8.230 nan 0.000 0.482 84 A N 3.633 126.493 122.820 0.067 0.000 2.361 84 A HA 0.632 4.952 4.320 0.000 0.000 0.297 84 A C -1.639 175.862 177.584 -0.139 0.000 1.036 84 A CA -0.378 51.599 52.037 -0.099 0.000 0.589 84 A CB 0.350 19.175 19.000 -0.291 0.000 1.418 84 A HN 0.423 nan 8.150 nan 0.000 0.539 85 V N 0.563 120.328 119.914 -0.248 0.000 2.459 85 V HA 0.576 4.696 4.120 0.000 0.000 0.295 85 V C -1.323 174.517 176.094 -0.423 0.000 1.029 85 V CA -0.275 61.885 62.300 -0.233 0.000 0.874 85 V CB 1.134 32.827 31.823 -0.217 0.000 0.985 85 V HN 0.675 nan 8.190 nan 0.000 0.438 86 Y N 3.763 123.986 120.300 -0.128 0.000 2.352 86 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 86 Y C -0.503 175.410 175.900 0.022 0.000 0.992 86 Y CA -0.611 57.531 58.100 0.070 0.000 1.100 86 Y CB 1.470 40.029 38.460 0.165 0.000 1.192 86 Y HN 0.526 nan 8.280 nan 0.000 0.458 87 Y N 1.643 122.251 120.300 0.514 0.000 2.446 87 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 87 Y C 0.010 176.138 175.900 0.380 0.000 0.984 87 Y CA -1.365 56.986 58.100 0.420 0.000 1.058 87 Y CB 1.536 40.194 38.460 0.330 0.000 1.220 87 Y HN 0.740 nan 8.280 nan 0.000 0.455 88 c N 1.500 120.204 118.600 0.173 0.000 2.454 88 c HA 0.853 5.423 4.570 0.000 0.000 0.336 88 c C -0.738 173.306 174.090 -0.076 0.000 1.189 88 c CA -0.648 55.443 56.329 -0.396 0.000 1.877 88 c CB 1.325 43.164 42.510 -1.117 0.000 2.348 88 c HN 0.921 nan 8.230 nan 0.000 0.508 89 Q N 1.740 121.420 119.800 -0.200 0.000 2.345 89 Q HA 0.344 4.684 4.340 0.000 0.000 0.275 89 Q C -1.322 174.527 176.000 -0.252 0.000 1.063 89 Q CA -0.345 55.302 55.803 -0.261 0.000 0.819 89 Q CB 1.816 30.290 28.738 -0.439 0.000 1.356 89 Q HN 0.920 nan 8.270 nan 0.000 0.418 90 N N 2.380 120.948 118.700 -0.219 0.000 2.442 90 N HA 0.094 4.834 4.740 0.000 0.000 0.265 90 N C -0.825 174.615 175.510 -0.118 0.000 1.138 90 N CA 0.646 53.618 53.050 -0.130 0.000 0.956 90 N CB 0.336 38.781 38.487 -0.072 0.000 1.067 90 N HN 0.689 nan 8.380 nan 0.000 0.474 91 N N 2.567 121.248 118.700 -0.032 0.000 2.238 91 N HA 0.010 4.750 4.740 0.000 0.000 0.235 91 N C -0.309 175.200 175.510 -0.003 0.000 1.209 91 N CA -0.146 52.888 53.050 -0.028 0.000 0.879 91 N CB 0.380 38.906 38.487 0.065 0.000 1.136 91 N HN 0.542 nan 8.380 nan 0.000 0.517 92 Y N 2.043 122.286 120.300 -0.094 0.000 2.301 92 Y HA 0.129 4.680 4.550 0.000 0.000 0.295 92 Y C 0.181 175.961 175.900 -0.200 0.000 1.119 92 Y CA 0.790 58.830 58.100 -0.100 0.000 1.162 92 Y CB 0.384 38.848 38.460 0.007 0.000 1.046 92 Y HN 0.093 nan 8.280 nan 0.000 0.538 93 N N -2.370 116.175 118.700 -0.257 0.000 2.961 93 N HA 0.096 4.836 4.740 0.000 0.000 0.245 93 N C -2.001 173.350 175.510 -0.264 0.000 1.404 93 N CA -0.823 52.007 53.050 -0.366 0.000 0.880 93 N CB 0.092 38.419 38.487 -0.266 0.000 1.461 93 N HN -0.071 nan 8.380 nan 0.000 0.510 94 Y N 0.330 120.586 120.300 -0.073 0.000 2.346 94 Y HA 0.379 4.929 4.550 0.000 0.000 0.330 94 Y C -1.369 174.517 175.900 -0.023 0.000 1.178 94 Y CA -0.787 57.284 58.100 -0.048 0.000 1.331 94 Y CB 0.228 38.658 38.460 -0.051 0.000 1.253 94 Y HN 0.363 nan 8.280 nan 0.000 0.529 95 P HA 0.198 nan 4.420 nan 0.000 0.281 95 P C -0.776 176.560 177.300 0.059 0.000 1.249 95 P CA -0.465 62.733 63.100 0.164 0.000 0.810 95 P CB 1.211 32.971 31.700 0.100 0.000 1.008 96 L N 1.976 123.219 121.223 0.033 0.000 2.416 96 L HA 0.105 4.445 4.340 0.000 0.000 0.243 96 L C 1.142 177.901 176.870 -0.184 0.000 1.373 96 L CA -0.333 54.440 54.840 -0.111 0.000 1.227 96 L CB -1.434 40.543 42.059 -0.137 0.000 1.428 96 L HN 0.444 nan 8.230 nan 0.000 0.425 97 T N -2.443 112.049 114.554 -0.104 0.000 2.916 97 T HA 0.270 4.620 4.350 0.000 0.000 0.303 97 T C -0.153 174.468 174.700 -0.132 0.000 1.025 97 T CA -0.292 61.774 62.100 -0.057 0.000 1.142 97 T CB 0.584 69.463 68.868 0.019 0.000 0.947 97 T HN 0.029 nan 8.240 nan 0.000 0.544 98 F N 1.026 120.971 119.950 -0.009 0.000 2.399 98 F HA 0.609 5.136 4.527 0.000 0.000 0.328 98 F C 1.335 177.165 175.800 0.049 0.000 1.084 98 F CA -0.332 57.669 58.000 0.001 0.000 1.053 98 F CB 1.120 40.078 39.000 -0.070 0.000 1.209 98 F HN 0.947 nan 8.300 nan 0.000 0.502 99 G N 0.084 109.075 108.800 0.317 0.000 2.580 99 G HA2 0.433 4.393 3.960 0.000 0.000 0.278 99 G HA3 0.433 4.393 3.960 0.000 0.000 0.278 99 G C 0.520 175.607 174.900 0.312 0.000 1.212 99 G CA -0.201 45.040 45.100 0.234 0.000 0.939 99 G HN 0.866 nan 8.290 nan 0.000 0.513 100 A N -1.063 121.889 122.820 0.220 0.000 2.119 100 A HA 0.499 4.819 4.320 0.000 0.000 0.217 100 A C 1.540 179.237 177.584 0.188 0.000 1.153 100 A CA 1.555 53.716 52.037 0.207 0.000 0.692 100 A CB -0.939 18.138 19.000 0.128 0.000 0.799 100 A HN 2.576 nan 8.150 nan 0.000 0.458 101 G N -2.519 106.347 108.800 0.110 0.000 2.692 101 G HA2 0.074 4.034 3.960 0.000 0.000 0.686 101 G HA3 0.074 4.034 3.960 0.000 0.000 0.686 101 G C -0.455 174.407 174.900 -0.064 0.000 1.243 101 G CA -0.341 44.639 45.100 -0.201 0.000 0.782 101 G HN 0.673 nan 8.290 nan 0.000 0.625 102 T N 1.835 116.370 114.554 -0.032 0.000 2.815 102 T HA 0.494 4.844 4.350 0.000 0.000 0.289 102 T C 0.304 175.051 174.700 0.078 0.000 1.000 102 T CA -0.543 61.597 62.100 0.066 0.000 0.958 102 T CB 1.432 70.384 68.868 0.140 0.000 0.944 102 T HN 0.697 nan 8.240 nan 0.000 0.442 103 K N 4.062 124.494 120.400 0.053 0.000 2.297 103 K HA 0.447 4.767 4.320 0.000 0.000 0.286 103 K C -0.784 175.885 176.600 0.116 0.000 1.053 103 K CA -0.553 55.776 56.287 0.070 0.000 0.940 103 K CB 0.599 33.126 32.500 0.044 0.000 1.019 103 K HN 0.510 nan 8.250 nan 0.000 0.475 104 L N 4.691 126.014 121.223 0.167 0.000 2.287 104 L HA 0.354 4.694 4.340 0.000 0.000 0.287 104 L C -0.851 176.101 176.870 0.137 0.000 1.022 104 L CA -0.320 54.619 54.840 0.165 0.000 0.814 104 L CB 1.032 43.243 42.059 0.254 0.000 1.217 104 L HN 0.768 nan 8.230 nan 0.000 0.420 105 E N 4.996 125.268 120.200 0.120 0.000 2.277 105 E HA 0.489 4.839 4.350 0.000 0.000 0.266 105 E C -1.252 175.418 176.600 0.117 0.000 0.901 105 E CA -0.908 55.573 56.400 0.135 0.000 0.782 105 E CB 2.955 32.765 29.700 0.185 0.000 1.228 105 E HN 0.518 nan 8.360 nan 0.000 0.424 106 L N 1.678 122.963 121.223 0.102 0.000 2.334 106 L HA 0.433 4.773 4.340 0.000 0.000 0.275 106 L C -0.016 176.887 176.870 0.055 0.000 1.036 106 L CA -0.649 54.218 54.840 0.045 0.000 0.807 106 L CB 1.210 43.254 42.059 -0.024 0.000 1.231 106 L HN 0.322 nan 8.230 nan 0.000 0.438 107 K N 3.344 123.744 120.400 0.000 0.000 2.206 107 K HA 0.597 4.917 4.320 0.000 0.000 0.264 107 K C -0.836 175.618 176.600 -0.243 0.000 0.967 107 K CA -0.618 55.650 56.287 -0.033 0.000 0.844 107 K CB 1.357 33.909 32.500 0.086 0.000 1.099 107 K HN 0.703 nan 8.250 nan 0.000 0.441 108 R N 1.739 121.891 120.500 -0.579 0.000 2.885 108 R HA 0.659 4.999 4.340 0.000 0.000 0.260 108 R C -1.083 175.047 176.300 -0.283 0.000 1.107 108 R CA -1.105 54.745 56.100 -0.417 0.000 0.978 108 R CB 0.697 30.719 30.300 -0.464 0.000 1.227 108 R HN 0.469 nan 8.270 nan 0.000 0.473 109 A N 0.972 123.723 122.820 -0.115 0.000 2.483 109 A HA 0.154 4.474 4.320 0.000 0.000 0.238 109 A C -0.527 177.131 177.584 0.124 0.000 1.070 109 A CA -0.145 51.903 52.037 0.019 0.000 0.770 109 A CB -0.168 18.843 19.000 0.019 0.000 1.008 109 A HN 0.678 nan 8.150 nan 0.000 0.497 110 D N 0.464 120.994 120.400 0.216 0.000 2.472 110 D HA 0.412 5.052 4.640 0.000 0.000 0.237 110 D C 0.124 176.585 176.300 0.267 0.000 1.141 110 D CA 1.403 55.594 54.000 0.317 0.000 0.875 110 D CB 0.887 41.821 40.800 0.224 0.000 1.192 110 D HN 0.726 nan 8.370 nan 0.000 0.450 111 A N 1.110 124.143 122.820 0.355 0.000 2.359 111 A HA 0.660 4.980 4.320 0.000 0.000 0.303 111 A C -0.387 177.375 177.584 0.297 0.000 1.066 111 A CA -0.735 51.464 52.037 0.270 0.000 0.730 111 A CB 1.462 20.601 19.000 0.232 0.000 1.211 111 A HN 0.539 nan 8.150 nan 0.000 0.439 112 A N 4.078 127.020 122.820 0.204 0.000 2.401 112 A HA 0.701 5.021 4.320 0.000 0.000 0.259 112 A C -2.216 175.426 177.584 0.098 0.000 1.103 112 A CA -1.312 50.813 52.037 0.146 0.000 0.789 112 A CB -0.272 18.797 19.000 0.115 0.000 1.035 112 A HN 0.611 nan 8.150 nan 0.000 0.491 113 P HA 0.179 nan 4.420 nan 0.000 0.275 113 P C -0.498 176.832 177.300 0.050 0.000 1.227 113 P CA 0.076 63.207 63.100 0.051 0.000 0.781 113 P CB 0.744 32.315 31.700 -0.216 0.000 0.906 114 T N 2.461 117.075 114.554 0.100 0.000 2.728 114 T HA 0.286 4.636 4.350 0.000 0.000 0.296 114 T C 0.220 174.973 174.700 0.088 0.000 0.940 114 T CA -0.281 61.867 62.100 0.079 0.000 1.013 114 T CB 0.276 69.196 68.868 0.085 0.000 0.912 114 T HN 0.098 nan 8.240 nan 0.000 0.484 115 V N 3.575 123.519 119.914 0.050 0.000 2.472 115 V HA 0.613 4.733 4.120 0.000 0.000 0.290 115 V C 0.148 176.269 176.094 0.046 0.000 1.037 115 V CA -0.621 61.706 62.300 0.045 0.000 0.908 115 V CB 1.739 33.549 31.823 -0.022 0.000 0.985 115 V HN 0.911 nan 8.190 nan 0.000 0.454 116 S N 4.460 120.212 115.700 0.087 0.000 2.547 116 S HA 0.681 5.151 4.470 0.000 0.000 0.281 116 S C -0.726 173.813 174.600 -0.101 0.000 1.118 116 S CA -0.405 57.787 58.200 -0.012 0.000 0.947 116 S CB 1.935 65.226 63.200 0.152 0.000 1.053 116 S HN 0.684 nan 8.310 nan 0.000 0.482 117 I N 2.548 122.924 120.570 -0.323 0.000 2.530 117 I HA 0.672 4.842 4.170 0.000 0.000 0.297 117 I C -1.901 173.889 176.117 -0.545 0.000 1.011 117 I CA -1.080 60.108 61.300 -0.186 0.000 1.107 117 I CB 1.028 39.068 38.000 0.065 0.000 1.285 117 I HN 0.577 nan 8.210 nan 0.000 0.436 118 F N 6.698 126.635 119.950 -0.022 0.000 2.536 118 F HA 0.521 5.048 4.527 0.000 0.000 0.322 118 F C -2.339 173.324 175.800 -0.230 0.000 1.144 118 F CA -2.011 55.907 58.000 -0.136 0.000 0.924 118 F CB 1.365 40.300 39.000 -0.108 0.000 1.181 118 F HN 0.243 nan 8.300 nan 0.000 0.438 119 P HA 0.222 nan 4.420 nan 0.000 0.272 119 P C -2.560 174.609 177.300 -0.218 0.000 1.240 119 P CA -1.144 61.665 63.100 -0.485 0.000 0.791 119 P CB 0.146 31.385 31.700 -0.769 0.000 0.978 120 P HA 0.049 nan 4.420 nan 0.000 0.268 120 P C -0.285 176.921 177.300 -0.156 0.000 1.205 120 P CA 0.110 63.052 63.100 -0.262 0.000 0.771 120 P CB 0.162 31.579 31.700 -0.471 0.000 0.858 121 S N 0.644 116.273 115.700 -0.118 0.000 2.580 121 S HA 0.097 4.567 4.470 0.000 0.000 0.274 121 S C 1.483 176.045 174.600 -0.063 0.000 1.329 121 S CA 0.094 58.250 58.200 -0.073 0.000 1.036 121 S CB 0.577 63.740 63.200 -0.061 0.000 0.919 121 S HN 0.501 nan 8.310 nan 0.000 0.515 122 S N 1.438 117.116 115.700 -0.037 0.000 2.400 122 S HA -0.229 4.241 4.470 0.000 0.000 0.232 122 S C 1.343 175.928 174.600 -0.025 0.000 1.025 122 S CA 1.344 59.531 58.200 -0.021 0.000 0.993 122 S CB -0.834 62.361 63.200 -0.008 0.000 0.808 122 S HN 0.846 nan 8.310 nan 0.000 0.478 123 E N 1.045 121.227 120.200 -0.030 0.000 2.110 123 E HA -0.189 4.161 4.350 0.000 0.000 0.193 123 E C 2.356 178.933 176.600 -0.038 0.000 0.988 123 E CA 1.246 57.628 56.400 -0.029 0.000 0.804 123 E CB -0.231 29.452 29.700 -0.029 0.000 0.745 123 E HN 0.735 nan 8.360 nan 0.000 0.458 124 Q N 0.699 120.466 119.800 -0.055 0.000 2.119 124 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 124 Q C 2.205 178.167 176.000 -0.064 0.000 0.972 124 Q CA 0.816 56.579 55.803 -0.068 0.000 0.847 124 Q CB 0.061 28.739 28.738 -0.099 0.000 0.903 124 Q HN 0.294 nan 8.270 nan 0.000 0.433 125 L N -0.037 121.149 121.223 -0.062 0.000 2.083 125 L HA -0.172 4.168 4.340 0.000 0.000 0.209 125 L C 2.359 179.222 176.870 -0.012 0.000 1.083 125 L CA 1.427 56.245 54.840 -0.036 0.000 0.752 125 L CB -0.481 41.570 42.059 -0.012 0.000 0.899 125 L HN 0.234 nan 8.230 nan 0.000 0.433 126 T N -1.302 113.244 114.554 -0.013 0.000 2.881 126 T HA -0.127 4.223 4.350 0.000 0.000 0.270 126 T C 1.871 176.566 174.700 -0.009 0.000 1.068 126 T CA 1.430 63.527 62.100 -0.006 0.000 1.131 126 T CB -0.063 68.800 68.868 -0.007 0.000 0.871 126 T HN 0.256 nan 8.240 nan 0.000 0.479 127 S N -0.118 115.572 115.700 -0.017 0.000 2.593 127 S HA 0.362 4.832 4.470 0.000 0.000 0.217 127 S C 1.666 176.257 174.600 -0.016 0.000 0.966 127 S CA 0.397 58.586 58.200 -0.018 0.000 0.914 127 S CB 0.138 63.322 63.200 -0.026 0.000 0.776 127 S HN 0.721 nan 8.310 nan 0.000 0.523 128 G N 0.946 109.739 108.800 -0.012 0.000 2.137 128 G HA2 -0.107 3.853 3.960 0.000 0.000 0.237 128 G HA3 -0.107 3.853 3.960 0.000 0.000 0.237 128 G C 0.128 175.019 174.900 -0.015 0.000 1.002 128 G CA -0.223 44.874 45.100 -0.004 0.000 0.702 128 G HN 0.847 nan 8.290 nan 0.000 0.515 129 G N -1.359 107.418 108.800 -0.039 0.000 2.569 129 G HA2 0.963 4.923 3.960 0.000 0.000 0.300 129 G HA3 0.963 4.923 3.960 0.000 0.000 0.300 129 G C -0.575 174.252 174.900 -0.122 0.000 1.269 129 G CA -0.100 44.960 45.100 -0.066 0.000 0.959 129 G HN 1.743 nan 8.290 nan 0.000 0.478 130 A N 0.521 123.236 122.820 -0.175 0.000 2.547 130 A HA 0.721 5.041 4.320 0.000 0.000 0.279 130 A C -0.449 176.932 177.584 -0.338 0.000 1.088 130 A CA -0.433 51.400 52.037 -0.340 0.000 0.796 130 A CB 1.194 19.872 19.000 -0.537 0.000 1.308 130 A HN 0.797 nan 8.150 nan 0.000 0.415 131 S N 0.819 116.334 115.700 -0.309 0.000 2.454 131 S HA 0.640 5.110 4.470 0.000 0.000 0.306 131 S C -0.277 174.157 174.600 -0.276 0.000 1.100 131 S CA -0.513 57.525 58.200 -0.270 0.000 1.087 131 S CB 1.601 64.685 63.200 -0.194 0.000 1.019 131 S HN 0.682 nan 8.310 nan 0.000 0.480 132 V N 3.832 123.574 119.914 -0.287 0.000 2.384 132 V HA 0.462 4.582 4.120 0.000 0.000 0.287 132 V C -0.272 175.781 176.094 -0.069 0.000 1.020 132 V CA -0.648 61.560 62.300 -0.154 0.000 0.850 132 V CB 1.442 33.189 31.823 -0.127 0.000 0.987 132 V HN 0.671 nan 8.190 nan 0.000 0.436 133 V N 3.746 123.691 119.914 0.051 0.000 2.547 133 V HA 0.481 4.601 4.120 0.000 0.000 0.299 133 V C -0.157 176.007 176.094 0.118 0.000 1.040 133 V CA -0.475 61.821 62.300 -0.007 0.000 0.913 133 V CB 1.806 33.449 31.823 -0.301 0.000 0.992 133 V HN 0.991 nan 8.190 nan 0.000 0.449 134 c N 5.948 124.568 118.600 0.034 0.000 2.397 134 c HA 0.726 5.296 4.570 0.000 0.000 0.325 134 c C -0.916 173.113 174.090 -0.102 0.000 1.201 134 c CA -0.648 55.683 56.329 0.003 0.000 1.377 134 c CB -0.116 42.364 42.510 -0.051 0.000 2.038 134 c HN 0.676 nan 8.230 nan 0.000 0.457 135 F N 5.727 125.795 119.950 0.196 0.000 2.436 135 F HA 0.699 5.226 4.527 0.000 0.000 0.340 135 F C -0.053 175.804 175.800 0.095 0.000 1.113 135 F CA -0.970 57.117 58.000 0.145 0.000 1.022 135 F CB 1.474 40.594 39.000 0.201 0.000 1.128 135 F HN 0.298 nan 8.300 nan 0.000 0.466 136 L N 4.150 125.556 121.223 0.304 0.000 2.417 136 L HA 0.383 4.723 4.340 0.000 0.000 0.259 136 L C -0.652 176.439 176.870 0.367 0.000 1.023 136 L CA -0.203 54.767 54.840 0.217 0.000 0.901 136 L CB 0.798 42.890 42.059 0.054 0.000 1.227 136 L HN 0.515 nan 8.230 nan 0.000 0.454 137 N N 1.647 120.516 118.700 0.282 0.000 2.466 137 N HA 0.420 5.160 4.740 0.000 0.000 0.294 137 N C -0.521 175.125 175.510 0.226 0.000 1.129 137 N CA -0.987 52.197 53.050 0.223 0.000 0.931 137 N CB 0.656 39.205 38.487 0.104 0.000 1.193 137 N HN 0.467 nan 8.380 nan 0.000 0.500 138 N N 0.196 118.959 118.700 0.105 0.000 2.667 138 N HA -0.208 4.532 4.740 0.000 0.000 0.263 138 N C -1.568 174.036 175.510 0.156 0.000 1.038 138 N CA 0.522 53.607 53.050 0.060 0.000 0.749 138 N CB -1.298 37.222 38.487 0.056 0.000 0.892 138 N HN 0.401 nan 8.380 nan 0.000 0.546 139 F N -1.605 118.418 119.950 0.121 0.000 2.598 139 F HA 0.859 5.386 4.527 0.000 0.000 0.327 139 F C -0.499 175.494 175.800 0.322 0.000 1.057 139 F CA -1.457 56.608 58.000 0.108 0.000 0.957 139 F CB 1.374 40.279 39.000 -0.158 0.000 1.278 139 F HN 0.019 nan 8.300 nan 0.000 0.484 140 Y N 1.893 122.478 120.300 0.474 0.000 2.474 140 Y HA 0.467 5.017 4.550 0.000 0.000 0.326 140 Y C -2.937 173.266 175.900 0.505 0.000 1.160 140 Y CA -2.061 56.309 58.100 0.451 0.000 1.056 140 Y CB 2.419 41.036 38.460 0.262 0.000 1.330 140 Y HN 0.548 nan 8.280 nan 0.000 0.447 141 P HA 0.089 nan 4.420 nan 0.000 0.277 141 P C -0.106 177.146 177.300 -0.080 0.000 1.276 141 P CA -0.097 62.548 63.100 -0.758 0.000 0.788 141 P CB 1.287 32.654 31.700 -0.555 0.000 1.114 142 K N -0.284 119.893 120.400 -0.371 0.000 2.147 142 K HA -0.080 4.240 4.320 0.000 0.000 0.205 142 K C 0.118 176.720 176.600 0.004 0.000 1.049 142 K CA 0.932 56.985 56.287 -0.390 0.000 0.936 142 K CB -0.342 31.576 32.500 -0.971 0.000 0.722 142 K HN 0.398 nan 8.250 nan 0.000 0.446 143 D N 1.571 121.945 120.400 -0.045 0.000 2.434 143 D HA 0.019 4.659 4.640 0.000 0.000 0.252 143 D C -0.153 176.219 176.300 0.120 0.000 1.185 143 D CA 0.795 54.793 54.000 -0.004 0.000 0.886 143 D CB 0.747 41.506 40.800 -0.068 0.000 1.148 143 D HN 0.255 nan 8.370 nan 0.000 0.483 144 I N 1.767 122.407 120.570 0.116 0.000 2.918 144 I HA 0.211 4.381 4.170 0.000 0.000 0.301 144 I C -1.596 174.566 176.117 0.076 0.000 1.312 144 I CA -0.730 60.618 61.300 0.081 0.000 1.007 144 I CB 2.546 40.487 38.000 -0.098 0.000 1.281 144 I HN 0.168 nan 8.210 nan 0.000 0.440 145 N N 5.282 123.995 118.700 0.021 0.000 2.410 145 N HA 0.539 5.279 4.740 0.000 0.000 0.287 145 N C -1.966 173.528 175.510 -0.027 0.000 1.044 145 N CA -0.357 52.709 53.050 0.026 0.000 0.881 145 N CB 2.413 40.908 38.487 0.013 0.000 1.405 145 N HN 0.271 nan 8.380 nan 0.000 0.490 146 V N 3.236 123.136 119.914 -0.023 0.000 2.495 146 V HA 0.480 4.600 4.120 0.000 0.000 0.298 146 V C -0.299 175.730 176.094 -0.107 0.000 1.031 146 V CA -0.528 61.701 62.300 -0.119 0.000 0.871 146 V CB 1.727 33.455 31.823 -0.158 0.000 0.988 146 V HN 0.560 nan 8.190 nan 0.000 0.432 147 K N 3.124 123.412 120.400 -0.188 0.000 2.375 147 K HA 0.518 4.838 4.320 0.000 0.000 0.249 147 K C -1.752 174.717 176.600 -0.218 0.000 0.942 147 K CA -0.546 55.679 56.287 -0.104 0.000 0.806 147 K CB 2.585 35.055 32.500 -0.050 0.000 1.227 147 K HN 0.570 nan 8.250 nan 0.000 0.430 148 W N 2.212 123.507 121.300 -0.009 0.000 2.429 148 W HA 0.373 5.033 4.660 0.000 0.000 0.314 148 W C -0.185 176.314 176.519 -0.033 0.000 1.062 148 W CA -0.535 56.805 57.345 -0.009 0.000 1.211 148 W CB 1.368 30.832 29.460 0.006 0.000 1.305 148 W HN 0.143 nan 8.180 nan 0.000 0.476 149 K N 4.557 125.060 120.400 0.172 0.000 2.358 149 K HA 0.548 4.868 4.320 0.000 0.000 0.260 149 K C -0.792 175.795 176.600 -0.020 0.000 0.956 149 K CA -0.711 55.604 56.287 0.046 0.000 0.834 149 K CB 1.671 34.162 32.500 -0.014 0.000 1.102 149 K HN 0.379 nan 8.250 nan 0.000 0.431 150 I N 3.202 123.700 120.570 -0.120 0.000 2.382 150 I HA 0.102 4.272 4.170 0.000 0.000 0.285 150 I C -0.525 175.435 176.117 -0.261 0.000 1.007 150 I CA -0.434 60.658 61.300 -0.347 0.000 1.142 150 I CB 1.388 39.101 38.000 -0.477 0.000 1.289 150 I HN 0.665 nan 8.210 nan 0.000 0.453 151 D N 5.439 125.680 120.400 -0.266 0.000 2.723 151 D HA -0.183 4.457 4.640 0.000 0.000 0.236 151 D C 1.177 177.423 176.300 -0.090 0.000 1.138 151 D CA 1.631 55.544 54.000 -0.145 0.000 0.676 151 D CB -0.849 39.912 40.800 -0.065 0.000 1.069 151 D HN 1.127 nan 8.370 nan 0.000 0.430 152 G N -1.519 107.226 108.800 -0.092 0.000 2.267 152 G HA2 -0.337 3.623 3.960 0.000 0.000 0.257 152 G HA3 -0.337 3.623 3.960 0.000 0.000 0.257 152 G C 0.468 175.343 174.900 -0.043 0.000 0.998 152 G CA 0.627 45.692 45.100 -0.058 0.000 0.620 152 G HN 0.629 nan 8.290 nan 0.000 0.529 153 S N 0.700 116.373 115.700 -0.046 0.000 2.525 153 S HA 0.511 4.982 4.470 0.000 0.000 0.278 153 S C 0.111 174.698 174.600 -0.020 0.000 1.234 153 S CA -0.467 57.716 58.200 -0.028 0.000 1.058 153 S CB 2.089 65.276 63.200 -0.021 0.000 0.983 153 S HN 0.507 nan 8.310 nan 0.000 0.495 154 E N 1.515 121.715 120.200 -0.000 0.000 2.392 154 E HA 0.174 4.524 4.350 0.000 0.000 0.264 154 E C -0.132 176.485 176.600 0.029 0.000 1.024 154 E CA -0.193 56.222 56.400 0.025 0.000 0.903 154 E CB 0.570 30.286 29.700 0.026 0.000 0.963 154 E HN 0.426 nan 8.360 nan 0.000 0.432 155 R N 2.469 123.008 120.500 0.066 0.000 2.513 155 R HA 0.174 4.515 4.340 0.000 0.000 0.301 155 R C -1.181 175.163 176.300 0.074 0.000 0.968 155 R CA -0.411 55.717 56.100 0.046 0.000 0.872 155 R CB 0.973 31.282 30.300 0.015 0.000 1.177 155 R HN 0.404 nan 8.270 nan 0.000 0.444 156 Q N 3.314 123.141 119.800 0.044 0.000 2.462 156 Q HA 0.297 4.637 4.340 0.000 0.000 0.395 156 Q C -1.216 174.800 176.000 0.028 0.000 0.911 156 Q CA -0.528 55.305 55.803 0.050 0.000 1.112 156 Q CB 0.774 29.540 28.738 0.046 0.000 1.350 156 Q HN 0.615 nan 8.270 nan 0.000 0.407 157 N N -1.169 117.535 118.700 0.007 0.000 2.666 157 N HA 0.369 5.109 4.740 0.000 0.000 0.260 157 N C -0.119 175.364 175.510 -0.045 0.000 1.077 157 N CA 0.005 53.050 53.050 -0.010 0.000 1.026 157 N CB 1.336 39.820 38.487 -0.005 0.000 1.653 157 N HN 0.273 nan 8.380 nan 0.000 0.533 158 G N 0.348 109.119 108.800 -0.049 0.000 2.144 158 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 158 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 158 G C -0.583 174.241 174.900 -0.126 0.000 0.988 158 G CA 0.200 45.249 45.100 -0.085 0.000 0.659 158 G HN 0.661 nan 8.290 nan 0.000 0.522 159 V N 0.826 120.691 119.914 -0.082 0.000 2.481 159 V HA 0.778 4.898 4.120 0.000 0.000 0.286 159 V C 0.372 176.461 176.094 -0.009 0.000 1.042 159 V CA -0.577 61.683 62.300 -0.067 0.000 0.928 159 V CB 1.901 33.746 31.823 0.037 0.000 0.986 159 V HN 0.485 nan 8.190 nan 0.000 0.462 160 L N 5.131 126.347 121.223 -0.011 0.000 2.446 160 L HA 0.616 4.956 4.340 0.000 0.000 0.268 160 L C -0.790 176.071 176.870 -0.014 0.000 0.975 160 L CA -0.248 54.592 54.840 0.001 0.000 0.848 160 L CB 1.508 43.556 42.059 -0.019 0.000 1.225 160 L HN 0.595 nan 8.230 nan 0.000 0.410 161 N N 2.382 121.060 118.700 -0.036 0.000 2.430 161 N HA 0.592 5.332 4.740 0.000 0.000 0.298 161 N C -1.270 174.069 175.510 -0.284 0.000 1.130 161 N CA -0.490 52.416 53.050 -0.239 0.000 0.894 161 N CB 2.143 40.389 38.487 -0.402 0.000 1.209 161 N HN 0.475 nan 8.380 nan 0.000 0.503 162 S N 0.392 115.799 115.700 -0.488 0.000 2.543 162 S HA 0.569 5.039 4.470 0.000 0.000 0.271 162 S C -1.900 172.549 174.600 -0.253 0.000 1.148 162 S CA -0.763 57.330 58.200 -0.179 0.000 0.914 162 S CB 0.671 63.867 63.200 -0.007 0.000 1.096 162 S HN 0.436 nan 8.310 nan 0.000 0.471 163 W N 2.843 124.215 121.300 0.120 0.000 2.689 163 W HA 0.418 5.078 4.660 0.000 0.000 0.340 163 W C 0.454 177.041 176.519 0.114 0.000 1.060 163 W CA -0.802 56.623 57.345 0.134 0.000 1.218 163 W CB 1.821 31.358 29.460 0.128 0.000 1.410 163 W HN 0.792 nan 8.180 nan 0.000 0.528 164 T N -1.491 113.261 114.554 0.330 0.000 2.881 164 T HA 0.248 4.598 4.350 0.000 0.000 0.278 164 T C 0.014 174.851 174.700 0.229 0.000 0.982 164 T CA -0.648 61.574 62.100 0.203 0.000 0.989 164 T CB 1.668 70.600 68.868 0.106 0.000 1.058 164 T HN 0.186 nan 8.240 nan 0.000 0.529 165 D N 0.563 121.044 120.400 0.135 0.000 2.377 165 D HA 0.106 4.746 4.640 0.000 0.000 0.245 165 D C 0.286 176.579 176.300 -0.011 0.000 1.196 165 D CA -0.237 53.831 54.000 0.114 0.000 0.962 165 D CB 0.641 41.477 40.800 0.062 0.000 1.127 165 D HN 0.675 nan 8.370 nan 0.000 0.471 166 Q N 0.947 120.670 119.800 -0.128 0.000 2.300 166 Q HA -0.031 4.309 4.340 0.000 0.000 0.280 166 Q C -0.661 175.187 176.000 -0.253 0.000 1.033 166 Q CA -0.073 55.434 55.803 -0.492 0.000 0.903 166 Q CB 0.510 28.968 28.738 -0.466 0.000 1.195 166 Q HN 0.273 nan 8.270 nan 0.000 0.386 167 D N 1.212 121.454 120.400 -0.262 0.000 2.455 167 D HA -0.055 4.585 4.640 0.000 0.000 0.241 167 D C 0.689 176.919 176.300 -0.117 0.000 1.138 167 D CA 0.520 54.431 54.000 -0.148 0.000 0.877 167 D CB 0.833 41.553 40.800 -0.134 0.000 1.187 167 D HN 0.598 nan 8.370 nan 0.000 0.451 168 S N 2.867 118.524 115.700 -0.072 0.000 2.607 168 S HA -0.016 4.454 4.470 0.000 0.000 0.224 168 S C 1.180 175.753 174.600 -0.046 0.000 0.969 168 S CA 0.318 58.489 58.200 -0.048 0.000 0.927 168 S CB 0.153 63.338 63.200 -0.025 0.000 0.772 168 S HN 0.351 nan 8.310 nan 0.000 0.533 169 K N 1.753 122.120 120.400 -0.056 0.000 2.324 169 K HA 0.121 4.441 4.320 0.000 0.000 0.222 169 K C 1.241 177.803 176.600 -0.063 0.000 1.107 169 K CA 1.326 57.584 56.287 -0.049 0.000 0.873 169 K CB -0.768 31.708 32.500 -0.040 0.000 1.270 169 K HN 0.533 nan 8.250 nan 0.000 0.456 170 D N 0.136 120.493 120.400 -0.072 0.000 2.340 170 D HA 0.039 4.679 4.640 0.000 0.000 0.220 170 D C -0.081 176.150 176.300 -0.116 0.000 1.039 170 D CA 0.221 54.173 54.000 -0.079 0.000 0.866 170 D CB 0.238 41.003 40.800 -0.058 0.000 0.913 170 D HN -0.020 nan 8.370 nan 0.000 0.523 171 S N -1.159 114.455 115.700 -0.143 0.000 3.476 171 S HA -0.196 4.274 4.470 0.000 0.000 0.309 171 S C 0.576 175.036 174.600 -0.234 0.000 1.222 171 S CA 1.071 59.151 58.200 -0.200 0.000 0.922 171 S CB -2.628 60.445 63.200 -0.211 0.000 1.023 171 S HN 0.863 nan 8.310 nan 0.000 0.591 172 T N -1.371 113.059 114.554 -0.207 0.000 2.897 172 T HA 0.753 5.103 4.350 0.000 0.000 0.278 172 T C -0.310 174.151 174.700 -0.398 0.000 0.981 172 T CA -0.604 61.399 62.100 -0.162 0.000 0.973 172 T CB 1.051 69.883 68.868 -0.061 0.000 1.092 172 T HN 0.171 nan 8.240 nan 0.000 0.543 173 Y N -0.756 119.363 120.300 -0.301 0.000 2.549 173 Y HA 0.670 5.220 4.550 0.000 0.000 0.339 173 Y C 0.468 175.962 175.900 -0.677 0.000 1.053 173 Y CA -0.838 56.996 58.100 -0.443 0.000 1.105 173 Y CB 2.656 40.800 38.460 -0.527 0.000 1.258 173 Y HN 0.768 nan 8.280 nan 0.000 0.478 174 S N 2.307 117.931 115.700 -0.126 0.000 2.569 174 S HA 0.693 5.163 4.470 0.000 0.000 0.280 174 S C -1.341 173.394 174.600 0.226 0.000 1.111 174 S CA -0.870 57.355 58.200 0.042 0.000 0.887 174 S CB 1.888 65.115 63.200 0.045 0.000 1.095 174 S HN 0.653 nan 8.310 nan 0.000 0.476 175 M N 1.923 121.709 119.600 0.311 0.000 2.550 175 M HA 0.656 5.136 4.480 0.000 0.000 0.292 175 M C -1.554 174.801 176.300 0.093 0.000 1.221 175 M CA -0.338 55.006 55.300 0.074 0.000 0.873 175 M CB 2.136 34.744 32.600 0.013 0.000 1.727 175 M HN 0.609 nan 8.290 nan 0.000 0.459 176 S N 1.756 117.430 115.700 -0.044 0.000 2.557 176 S HA 0.674 5.144 4.470 0.000 0.000 0.291 176 S C -1.579 172.973 174.600 -0.080 0.000 1.116 176 S CA -0.455 57.793 58.200 0.080 0.000 0.992 176 S CB 1.738 65.063 63.200 0.207 0.000 1.028 176 S HN 0.719 nan 8.310 nan 0.000 0.484 177 S N 3.175 118.866 115.700 -0.015 0.000 2.561 177 S HA 0.711 5.181 4.470 0.000 0.000 0.303 177 S C -1.071 173.640 174.600 0.185 0.000 1.110 177 S CA -0.352 57.902 58.200 0.091 0.000 1.034 177 S CB 1.238 64.553 63.200 0.192 0.000 1.010 177 S HN 0.725 nan 8.310 nan 0.000 0.482 178 T N 4.951 119.543 114.554 0.063 0.000 2.812 178 T HA 0.480 4.830 4.350 0.000 0.000 0.282 178 T C -1.084 173.464 174.700 -0.252 0.000 0.990 178 T CA -0.430 61.624 62.100 -0.077 0.000 0.960 178 T CB 1.174 69.982 68.868 -0.100 0.000 0.948 178 T HN 0.532 nan 8.240 nan 0.000 0.438 179 L N 3.886 124.780 121.223 -0.549 0.000 2.280 179 L HA 0.603 4.943 4.340 0.000 0.000 0.287 179 L C -0.351 176.271 176.870 -0.414 0.000 1.023 179 L CA 0.164 54.586 54.840 -0.696 0.000 0.819 179 L CB 0.987 42.235 42.059 -1.352 0.000 1.212 179 L HN 0.581 nan 8.230 nan 0.000 0.420 180 T N 6.436 120.827 114.554 -0.271 0.000 2.797 180 T HA 0.706 5.056 4.350 0.000 0.000 0.279 180 T C -0.273 174.343 174.700 -0.140 0.000 0.991 180 T CA -0.314 61.670 62.100 -0.193 0.000 0.979 180 T CB 0.976 69.761 68.868 -0.139 0.000 0.943 180 T HN 0.475 nan 8.240 nan 0.000 0.444 181 L N 1.629 122.782 121.223 -0.116 0.000 2.277 181 L HA 0.662 5.002 4.340 0.000 0.000 0.254 181 L C 0.698 177.552 176.870 -0.026 0.000 1.044 181 L CA -1.379 53.437 54.840 -0.041 0.000 0.842 181 L CB 2.075 44.151 42.059 0.028 0.000 1.422 181 L HN 0.635 nan 8.230 nan 0.000 0.422 182 T N -3.371 111.196 114.554 0.022 0.000 2.849 182 T HA 0.167 4.517 4.350 0.000 0.000 0.284 182 T C 0.735 175.477 174.700 0.070 0.000 1.004 182 T CA -0.633 61.483 62.100 0.028 0.000 1.021 182 T CB 1.559 70.450 68.868 0.037 0.000 1.013 182 T HN 0.698 nan 8.240 nan 0.000 0.527 183 K N 0.584 121.019 120.400 0.058 0.000 2.152 183 K HA -0.175 4.145 4.320 0.000 0.000 0.206 183 K C 1.377 178.070 176.600 0.156 0.000 1.048 183 K CA 1.774 58.125 56.287 0.107 0.000 0.933 183 K CB -0.211 32.329 32.500 0.065 0.000 0.721 183 K HN 0.664 nan 8.250 nan 0.000 0.447 184 D N 0.301 120.765 120.400 0.107 0.000 2.091 184 D HA -0.168 4.472 4.640 0.000 0.000 0.199 184 D C 1.842 178.215 176.300 0.123 0.000 0.980 184 D CA 1.056 55.111 54.000 0.093 0.000 0.831 184 D CB -0.055 40.780 40.800 0.059 0.000 0.987 184 D HN 0.277 nan 8.370 nan 0.000 0.460 185 E N 0.540 120.827 120.200 0.145 0.000 2.118 185 E HA -0.230 4.120 4.350 0.000 0.000 0.195 185 E C 1.999 178.791 176.600 0.321 0.000 0.992 185 E CA 0.872 57.392 56.400 0.201 0.000 0.804 185 E CB -0.434 29.363 29.700 0.162 0.000 0.741 185 E HN 0.324 nan 8.360 nan 0.000 0.458 186 Y N 1.314 121.709 120.300 0.158 0.000 2.181 186 Y HA -0.078 4.472 4.550 0.000 0.000 0.288 186 Y C 1.492 177.538 175.900 0.243 0.000 1.146 186 Y CA 1.997 60.212 58.100 0.192 0.000 1.164 186 Y CB -0.046 38.440 38.460 0.042 0.000 0.982 186 Y HN 0.106 nan 8.280 nan 0.000 0.515 187 E N -0.328 119.905 120.200 0.055 0.000 2.511 187 E HA -0.063 4.287 4.350 0.000 0.000 0.196 187 E C 1.866 178.434 176.600 -0.052 0.000 1.066 187 E CA 0.076 56.440 56.400 -0.061 0.000 0.871 187 E CB 0.021 29.734 29.700 0.021 0.000 0.863 187 E HN 0.514 nan 8.360 nan 0.000 0.520 188 R N -0.201 120.285 120.500 -0.023 0.000 2.246 188 R HA 0.067 4.407 4.340 0.000 0.000 0.199 188 R C 0.311 176.364 176.300 -0.412 0.000 0.984 188 R CA 0.504 56.483 56.100 -0.201 0.000 1.015 188 R CB 0.211 30.360 30.300 -0.252 0.000 0.930 188 R HN 0.201 nan 8.270 nan 0.000 0.475 189 H N -2.040 116.988 119.070 -0.069 0.000 2.771 189 H HA 0.267 4.823 4.556 0.000 0.000 0.344 189 H C 0.306 175.545 175.328 -0.148 0.000 1.260 189 H CA -0.746 55.218 56.048 -0.141 0.000 1.276 189 H CB 1.078 30.695 29.762 -0.242 0.000 1.881 189 H HN -0.201 nan 8.280 nan 0.000 0.615 190 N N -1.205 117.442 118.700 -0.088 0.000 2.663 190 N HA 0.022 4.762 4.740 0.000 0.000 0.250 190 N C -0.305 175.115 175.510 -0.150 0.000 1.043 190 N CA 0.244 53.250 53.050 -0.072 0.000 0.929 190 N CB 0.695 39.145 38.487 -0.061 0.000 1.665 190 N HN 0.342 nan 8.380 nan 0.000 0.484 191 S N -0.082 115.446 115.700 -0.287 0.000 2.465 191 S HA 0.358 4.828 4.470 0.000 0.000 0.279 191 S C -1.497 172.755 174.600 -0.580 0.000 1.201 191 S CA -0.380 57.629 58.200 -0.319 0.000 1.053 191 S CB -0.218 62.864 63.200 -0.198 0.000 0.953 191 S HN 0.243 nan 8.310 nan 0.000 0.488 192 Y N 2.788 122.833 120.300 -0.425 0.000 2.331 192 Y HA 0.407 4.957 4.550 0.000 0.000 0.334 192 Y C 0.519 176.322 175.900 -0.161 0.000 0.960 192 Y CA -0.630 57.285 58.100 -0.308 0.000 1.130 192 Y CB 2.185 40.352 38.460 -0.487 0.000 1.164 192 Y HN 0.489 nan 8.280 nan 0.000 0.458 193 T N 2.554 117.169 114.554 0.100 0.000 2.848 193 T HA 0.276 4.626 4.350 0.000 0.000 0.285 193 T C -1.227 173.428 174.700 -0.075 0.000 0.995 193 T CA -0.564 61.552 62.100 0.028 0.000 0.970 193 T CB 1.130 69.973 68.868 -0.041 0.000 0.976 193 T HN 0.720 nan 8.240 nan 0.000 0.441 194 c N 3.955 122.399 118.600 -0.260 0.000 2.251 194 c HA 0.573 5.143 4.570 0.000 0.000 0.323 194 c C 0.106 173.970 174.090 -0.377 0.000 1.241 194 c CA -0.456 55.484 56.329 -0.648 0.000 1.601 194 c CB -1.048 41.074 42.510 -0.647 0.000 2.251 194 c HN 0.989 nan 8.230 nan 0.000 0.488 195 E N 4.036 124.017 120.200 -0.364 0.000 2.155 195 E HA 0.648 4.999 4.350 0.000 0.000 0.264 195 E C -0.681 175.796 176.600 -0.205 0.000 0.886 195 E CA -0.208 56.061 56.400 -0.218 0.000 0.752 195 E CB 1.474 31.084 29.700 -0.149 0.000 1.133 195 E HN 0.889 nan 8.360 nan 0.000 0.414 196 A N 3.385 126.105 122.820 -0.166 0.000 2.330 196 A HA 0.599 4.919 4.320 0.000 0.000 0.327 196 A C -0.524 177.007 177.584 -0.089 0.000 1.155 196 A CA -0.551 51.399 52.037 -0.145 0.000 0.803 196 A CB 1.764 20.655 19.000 -0.181 0.000 1.208 196 A HN 0.528 nan 8.150 nan 0.000 0.477 197 T N 2.791 117.308 114.554 -0.062 0.000 2.791 197 T HA 0.503 4.853 4.350 0.000 0.000 0.288 197 T C -0.775 173.939 174.700 0.022 0.000 0.999 197 T CA -0.091 61.995 62.100 -0.024 0.000 0.952 197 T CB 0.173 69.025 68.868 -0.027 0.000 0.938 197 T HN 0.695 nan 8.240 nan 0.000 0.444 198 H N 1.969 120.982 119.070 -0.094 0.000 2.895 198 H HA 0.328 4.884 4.556 0.000 0.000 0.373 198 H C 0.855 176.156 175.328 -0.046 0.000 1.174 198 H CA -0.720 55.272 56.048 -0.094 0.000 1.144 198 H CB 1.966 31.644 29.762 -0.141 0.000 1.793 198 H HN 0.578 nan 8.280 nan 0.000 0.551 199 K N 1.163 121.214 120.400 -0.582 0.000 2.173 199 K HA -0.145 4.175 4.320 0.000 0.000 0.207 199 K C 1.217 177.709 176.600 -0.180 0.000 1.046 199 K CA 2.197 58.269 56.287 -0.359 0.000 0.929 199 K CB -0.137 32.123 32.500 -0.400 0.000 0.720 199 K HN 0.645 nan 8.250 nan 0.000 0.453 200 T N -2.058 112.438 114.554 -0.097 0.000 3.163 200 T HA 0.029 4.379 4.350 0.000 0.000 0.260 200 T C 0.573 175.314 174.700 0.069 0.000 1.156 200 T CA 0.135 62.285 62.100 0.083 0.000 1.072 200 T CB 0.087 69.102 68.868 0.245 0.000 0.937 200 T HN 0.078 nan 8.240 nan 0.000 0.528 201 S N 0.051 115.774 115.700 0.038 0.000 2.546 201 S HA 0.458 4.928 4.470 0.000 0.000 0.272 201 S C 1.013 175.615 174.600 0.003 0.000 1.140 201 S CA -0.168 58.048 58.200 0.026 0.000 0.920 201 S CB 1.704 64.925 63.200 0.035 0.000 1.083 201 S HN 0.383 nan 8.310 nan 0.000 0.476 202 T N 0.969 115.524 114.554 0.001 0.000 2.942 202 T HA 0.163 4.513 4.350 0.000 0.000 0.265 202 T C 0.749 175.444 174.700 -0.008 0.000 1.062 202 T CA 0.468 62.564 62.100 -0.007 0.000 1.139 202 T CB -0.170 68.695 68.868 -0.005 0.000 0.883 202 T HN 0.378 nan 8.240 nan 0.000 0.468 203 S N 2.702 118.399 115.700 -0.006 0.000 2.525 203 S HA 0.547 5.017 4.470 0.000 0.000 0.290 203 S C -2.641 171.951 174.600 -0.013 0.000 1.152 203 S CA -1.197 56.997 58.200 -0.010 0.000 1.072 203 S CB 1.369 64.564 63.200 -0.008 0.000 1.027 203 S HN 0.189 nan 8.310 nan 0.000 0.500 204 P HA 0.195 nan 4.420 nan 0.000 0.268 204 P C -0.785 176.492 177.300 -0.037 0.000 1.204 204 P CA -0.089 62.992 63.100 -0.033 0.000 0.768 204 P CB 0.229 31.904 31.700 -0.042 0.000 0.842 205 I N 2.929 123.472 120.570 -0.046 0.000 2.379 205 I HA 0.131 4.302 4.170 0.000 0.000 0.290 205 I C -0.039 176.035 176.117 -0.071 0.000 1.063 205 I CA -0.272 60.998 61.300 -0.050 0.000 1.351 205 I CB 0.520 38.487 38.000 -0.054 0.000 1.410 205 I HN -0.016 nan 8.210 nan 0.000 0.505 206 V N 7.284 127.163 119.914 -0.058 0.000 2.495 206 V HA 0.488 4.608 4.120 0.000 0.000 0.298 206 V C 0.007 176.070 176.094 -0.052 0.000 1.031 206 V CA -0.780 61.480 62.300 -0.066 0.000 0.871 206 V CB 1.872 33.664 31.823 -0.052 0.000 0.988 206 V HN 0.545 nan 8.190 nan 0.000 0.432 207 K N 2.401 122.764 120.400 -0.062 0.000 2.443 207 K HA 0.801 5.121 4.320 0.000 0.000 0.252 207 K C -0.739 175.866 176.600 0.008 0.000 0.933 207 K CA -0.286 55.985 56.287 -0.028 0.000 0.792 207 K CB 2.167 34.642 32.500 -0.043 0.000 1.185 207 K HN 0.766 nan 8.250 nan 0.000 0.425 208 S N 2.208 117.946 115.700 0.062 0.000 2.625 208 S HA 0.844 5.314 4.470 0.000 0.000 0.271 208 S C -1.857 172.873 174.600 0.216 0.000 1.161 208 S CA -0.717 57.542 58.200 0.099 0.000 0.820 208 S CB 0.825 64.032 63.200 0.012 0.000 1.137 208 S HN 0.461 nan 8.310 nan 0.000 0.470 209 F N 0.476 120.485 119.950 0.098 0.000 2.713 209 F HA 0.698 5.225 4.527 0.000 0.000 0.311 209 F C -1.566 174.321 175.800 0.144 0.000 1.141 209 F CA -0.975 57.084 58.000 0.097 0.000 0.939 209 F CB 0.892 39.945 39.000 0.087 0.000 1.325 209 F HN 0.426 nan 8.300 nan 0.000 0.453 210 N N 2.053 120.901 118.700 0.247 0.000 2.392 210 N HA 0.317 5.057 4.740 0.000 0.000 0.283 210 N C 0.565 176.272 175.510 0.328 0.000 1.003 210 N CA -0.685 52.447 53.050 0.137 0.000 0.892 210 N CB 2.401 40.940 38.487 0.086 0.000 1.193 210 N HN 0.902 nan 8.380 nan 0.000 0.487 211 R N 2.864 123.532 120.500 0.279 0.000 2.096 211 R HA -0.167 4.173 4.340 0.000 0.000 0.240 211 R C 1.122 177.529 176.300 0.178 0.000 1.139 211 R CA 2.063 58.345 56.100 0.303 0.000 0.952 211 R CB -0.086 30.267 30.300 0.088 0.000 0.854 211 R HN 0.737 nan 8.270 nan 0.000 0.436 212 N N -0.462 118.300 118.700 0.104 0.000 2.571 212 N HA -0.080 4.660 4.740 0.000 0.000 0.189 212 N C -0.344 175.211 175.510 0.076 0.000 1.154 212 N CA 0.099 53.190 53.050 0.069 0.000 0.907 212 N CB 0.151 38.659 38.487 0.035 0.000 0.977 212 N HN 0.347 nan 8.380 nan 0.000 0.449 213 E N -0.293 119.971 120.200 0.107 0.000 2.259 213 E HA 0.569 4.919 4.350 0.000 0.000 0.257 213 E C -1.169 175.486 176.600 0.091 0.000 0.998 213 E CA -1.043 55.411 56.400 0.090 0.000 0.866 213 E CB 2.217 31.973 29.700 0.094 0.000 1.220 213 E HN 0.137 nan 8.360 nan 0.000 0.415 214 C N 0.000 119.339 119.300 0.064 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.046 59.018 0.047 0.000 1.963 214 C CB 0.000 27.763 27.740 0.039 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568