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 1rup_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPKT ISVTIGQPAS IScKSSSNGK TFLNWLLQRP GQSPKRLIYL DATA SEQUENCE GTKLDSGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPYTFGG DATA SEQUENCE GTKLEIKRAD 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 0.000 176.239 176.300 -0.102 0.000 2.045 1 D CA 0.000 53.931 54.000 -0.114 0.000 0.868 1 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 2 V N 1.090 120.937 119.914 -0.112 0.000 2.521 2 V HA 0.217 4.337 4.120 -0.000 0.000 0.286 2 V C 0.349 176.403 176.094 -0.066 0.000 1.034 2 V CA -0.261 61.980 62.300 -0.098 0.000 1.045 2 V CB 1.053 32.823 31.823 -0.087 0.000 0.974 2 V HN 0.337 nan 8.190 nan 0.000 0.480 3 V N 6.973 126.861 119.914 -0.043 0.000 2.407 3 V HA 0.399 4.518 4.120 -0.000 0.000 0.278 3 V C 0.216 176.309 176.094 -0.000 0.000 1.037 3 V CA -0.512 61.779 62.300 -0.014 0.000 0.900 3 V CB 1.515 33.336 31.823 -0.003 0.000 0.983 3 V HN 0.722 nan 8.190 nan 0.000 0.459 4 M N 4.045 123.654 119.600 0.014 0.000 2.072 4 M HA 0.363 4.842 4.480 -0.000 0.000 0.331 4 M C -0.238 176.100 176.300 0.063 0.000 1.004 4 M CA -0.109 55.206 55.300 0.024 0.000 0.952 4 M CB 1.065 33.665 32.600 0.001 0.000 1.511 4 M HN 0.511 nan 8.290 nan 0.000 0.422 5 T N 3.936 118.532 114.554 0.071 0.000 2.756 5 T HA 0.436 4.786 4.350 -0.000 0.000 0.290 5 T C 0.137 174.907 174.700 0.116 0.000 0.985 5 T CA -0.492 61.659 62.100 0.086 0.000 0.955 5 T CB 1.139 70.049 68.868 0.071 0.000 0.930 5 T HN 0.495 nan 8.240 nan 0.000 0.451 6 Q N 1.928 121.808 119.800 0.133 0.000 2.230 6 Q HA 0.680 5.020 4.340 -0.000 0.000 0.253 6 Q C -0.305 175.779 176.000 0.140 0.000 0.919 6 Q CA -0.808 55.100 55.803 0.174 0.000 0.908 6 Q CB 1.617 30.479 28.738 0.206 0.000 1.245 6 Q HN 0.779 nan 8.270 nan 0.000 0.437 7 S N 0.820 116.610 115.700 0.149 0.000 2.546 7 S HA 0.690 5.160 4.470 -0.000 0.000 0.274 7 S C -2.798 171.861 174.600 0.098 0.000 1.121 7 S CA -1.444 56.820 58.200 0.106 0.000 0.887 7 S CB 2.014 65.265 63.200 0.084 0.000 1.094 7 S HN 0.340 nan 8.310 nan 0.000 0.474 8 P HA 0.325 nan 4.420 nan 0.000 0.277 8 P C 0.196 177.535 177.300 0.065 0.000 1.271 8 P CA -0.594 62.541 63.100 0.057 0.000 0.795 8 P CB 0.983 32.707 31.700 0.040 0.000 1.101 9 K N -0.799 119.633 120.400 0.054 0.000 2.148 9 K HA -0.012 4.308 4.320 -0.000 0.000 0.204 9 K C 0.565 177.195 176.600 0.050 0.000 1.050 9 K CA 1.315 57.634 56.287 0.052 0.000 0.942 9 K CB -0.100 32.425 32.500 0.041 0.000 0.724 9 K HN 0.712 nan 8.250 nan 0.000 0.446 10 T N -2.096 112.486 114.554 0.047 0.000 2.900 10 T HA 0.551 4.901 4.350 -0.000 0.000 0.303 10 T C -0.806 173.923 174.700 0.049 0.000 1.142 10 T CA -0.966 61.165 62.100 0.052 0.000 1.007 10 T CB 1.945 70.840 68.868 0.045 0.000 1.156 10 T HN 0.129 nan 8.240 nan 0.000 0.490 11 I N 0.752 121.357 120.570 0.057 0.000 2.722 11 I HA 0.708 4.878 4.170 -0.000 0.000 0.295 11 I C -1.402 174.752 176.117 0.063 0.000 1.161 11 I CA -0.546 60.780 61.300 0.044 0.000 1.032 11 I CB 2.181 40.191 38.000 0.018 0.000 1.244 11 I HN 0.843 nan 8.210 nan 0.000 0.421 12 S N 6.105 121.843 115.700 0.062 0.000 2.552 12 S HA 0.789 5.259 4.470 -0.000 0.000 0.314 12 S C -1.401 173.235 174.600 0.059 0.000 1.099 12 S CA -0.383 57.869 58.200 0.088 0.000 1.070 12 S CB 1.252 64.522 63.200 0.117 0.000 0.998 12 S HN 0.442 nan 8.310 nan 0.000 0.474 13 V N 4.237 124.179 119.914 0.047 0.000 2.760 13 V HA 0.459 4.579 4.120 -0.000 0.000 0.309 13 V C 0.218 176.315 176.094 0.005 0.000 1.077 13 V CA -0.812 61.498 62.300 0.015 0.000 0.910 13 V CB 2.196 34.014 31.823 -0.008 0.000 1.008 13 V HN 0.879 nan 8.190 nan 0.000 0.424 14 T N 5.043 119.594 114.554 -0.005 0.000 2.919 14 T HA 0.416 4.766 4.350 -0.000 0.000 0.302 14 T C 0.374 175.055 174.700 -0.031 0.000 1.031 14 T CA 0.038 62.126 62.100 -0.021 0.000 1.127 14 T CB 0.342 69.200 68.868 -0.017 0.000 0.952 14 T HN 0.398 nan 8.240 nan 0.000 0.540 15 I N 2.652 123.198 120.570 -0.040 0.000 2.752 15 I HA 0.144 4.314 4.170 -0.000 0.000 0.289 15 I C 1.553 177.646 176.117 -0.040 0.000 1.197 15 I CA 1.006 62.281 61.300 -0.041 0.000 1.432 15 I CB 0.153 38.126 38.000 -0.044 0.000 1.359 15 I HN 1.028 nan 8.210 nan 0.000 0.571 16 G N 4.096 112.869 108.800 -0.045 0.000 2.194 16 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.236 16 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.236 16 G C 0.198 175.068 174.900 -0.050 0.000 0.987 16 G CA -0.499 44.573 45.100 -0.047 0.000 0.635 16 G HN 0.523 nan 8.290 nan 0.000 0.520 17 Q N 0.903 120.673 119.800 -0.049 0.000 2.221 17 Q HA 0.517 4.857 4.340 -0.000 0.000 0.242 17 Q C -2.288 173.672 176.000 -0.068 0.000 0.940 17 Q CA -1.788 53.986 55.803 -0.049 0.000 0.896 17 Q CB 1.650 30.366 28.738 -0.037 0.000 1.226 17 Q HN 0.291 nan 8.270 nan 0.000 0.463 18 P HA 0.302 nan 4.420 nan 0.000 0.274 18 P C -1.404 175.838 177.300 -0.096 0.000 1.246 18 P CA -0.269 62.775 63.100 -0.093 0.000 0.795 18 P CB 0.751 32.403 31.700 -0.080 0.000 1.006 19 A N 0.539 123.280 122.820 -0.131 0.000 2.475 19 A HA 0.665 4.984 4.320 -0.000 0.000 0.301 19 A C -0.805 176.682 177.584 -0.163 0.000 1.059 19 A CA -0.549 51.405 52.037 -0.138 0.000 0.710 19 A CB 1.435 20.335 19.000 -0.165 0.000 1.288 19 A HN 0.448 nan 8.150 nan 0.000 0.408 20 S N 1.091 116.707 115.700 -0.140 0.000 2.575 20 S HA 0.760 5.230 4.470 -0.000 0.000 0.278 20 S C -0.856 173.666 174.600 -0.130 0.000 1.139 20 S CA -0.504 57.610 58.200 -0.144 0.000 0.954 20 S CB 0.540 63.686 63.200 -0.090 0.000 1.054 20 S HN 1.416 nan 8.310 nan 0.000 0.483 21 I N 1.080 121.547 120.570 -0.172 0.000 2.865 21 I HA 0.829 4.999 4.170 -0.000 0.000 0.302 21 I C -0.633 175.503 176.117 0.033 0.000 1.140 21 I CA -0.736 60.518 61.300 -0.076 0.000 1.021 21 I CB 2.094 40.024 38.000 -0.116 0.000 1.233 21 I HN 0.553 nan 8.210 nan 0.000 0.427 22 S N 3.446 119.265 115.700 0.198 0.000 2.532 22 S HA 0.718 5.187 4.470 -0.000 0.000 0.301 22 S C -1.088 173.787 174.600 0.458 0.000 1.083 22 S CA -0.463 57.924 58.200 0.312 0.000 1.025 22 S CB 1.675 64.982 63.200 0.178 0.000 1.056 22 S HN 0.936 nan 8.310 nan 0.000 0.494 23 c N 4.679 123.577 118.600 0.497 0.000 2.431 23 c HA 0.696 5.266 4.570 -0.000 0.000 0.321 23 c C -1.104 173.149 174.090 0.272 0.000 1.202 23 c CA -0.553 55.961 56.329 0.309 0.000 1.398 23 c CB 0.150 42.684 42.510 0.040 0.000 2.047 23 c HN 1.005 nan 8.230 nan 0.000 0.465 24 K N 3.661 124.171 120.400 0.182 0.000 2.323 24 K HA 0.524 4.844 4.320 -0.000 0.000 0.259 24 K C -0.498 176.174 176.600 0.119 0.000 0.947 24 K CA 0.008 56.387 56.287 0.154 0.000 0.819 24 K CB 1.955 34.515 32.500 0.100 0.000 1.109 24 K HN 0.704 nan 8.250 nan 0.000 0.429 25 S N 0.783 116.568 115.700 0.142 0.000 2.578 25 S HA 0.115 4.585 4.470 -0.000 0.000 0.283 25 S C 1.095 175.726 174.600 0.052 0.000 1.195 25 S CA -0.586 57.666 58.200 0.086 0.000 1.050 25 S CB 1.113 64.382 63.200 0.115 0.000 1.012 25 S HN 0.649 nan 8.310 nan 0.000 0.511 26 S N 2.644 118.351 115.700 0.011 0.000 2.561 26 S HA 0.115 4.584 4.470 -0.000 0.000 0.225 26 S C 0.961 175.540 174.600 -0.034 0.000 0.977 26 S CA 0.524 58.717 58.200 -0.012 0.000 0.926 26 S CB -0.017 63.165 63.200 -0.031 0.000 0.769 26 S HN 0.521 nan 8.310 nan 0.000 0.533 27 S N 0.506 116.177 115.700 -0.047 0.000 2.820 27 S HA 0.329 4.799 4.470 -0.000 0.000 0.265 27 S C 0.452 175.035 174.600 -0.029 0.000 1.043 27 S CA -0.556 57.629 58.200 -0.025 0.000 1.245 27 S CB 0.042 63.239 63.200 -0.005 0.000 1.187 27 S HN 0.609 nan 8.310 nan 0.000 0.673 28 N N 0.719 119.389 118.700 -0.050 0.000 2.177 28 N HA 0.275 5.015 4.740 -0.000 0.000 0.218 28 N C 0.913 176.383 175.510 -0.067 0.000 1.182 28 N CA 0.394 53.418 53.050 -0.044 0.000 0.882 28 N CB 1.170 39.641 38.487 -0.027 0.000 1.052 28 N HN 0.372 nan 8.380 nan 0.000 0.519 29 G N 1.498 110.246 108.800 -0.087 0.000 2.175 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 29 G C -0.077 174.740 174.900 -0.138 0.000 0.982 29 G CA -0.057 44.990 45.100 -0.088 0.000 0.641 29 G HN 0.209 nan 8.290 nan 0.000 0.527 30 K N 0.715 120.973 120.400 -0.236 0.000 2.144 30 K HA 0.564 4.884 4.320 -0.000 0.000 0.270 30 K C -0.420 175.901 176.600 -0.465 0.000 1.005 30 K CA -0.077 55.979 56.287 -0.385 0.000 0.932 30 K CB 1.197 33.329 32.500 -0.613 0.000 1.021 30 K HN 0.060 nan 8.250 nan 0.000 0.462 31 T N 2.901 117.235 114.554 -0.366 0.000 2.809 31 T HA 0.285 4.634 4.350 -0.000 0.000 0.296 31 T C -0.700 173.844 174.700 -0.260 0.000 1.015 31 T CA -0.571 61.372 62.100 -0.262 0.000 0.954 31 T CB 0.015 68.861 68.868 -0.037 0.000 0.950 31 T HN 0.238 nan 8.240 nan 0.000 0.450 32 F N 4.380 124.259 119.950 -0.118 0.000 2.626 32 F HA 0.324 4.851 4.527 -0.000 0.000 0.353 32 F C 0.235 175.895 175.800 -0.234 0.000 1.230 32 F CA -1.085 56.841 58.000 -0.122 0.000 1.298 32 F CB -0.017 38.874 39.000 -0.181 0.000 1.670 32 F HN 0.231 nan 8.300 nan 0.000 0.633 33 L N 3.375 124.559 121.223 -0.066 0.000 2.349 33 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 33 L C -1.287 175.544 176.870 -0.065 0.000 0.996 33 L CA -0.234 54.431 54.840 -0.293 0.000 0.825 33 L CB 1.138 42.714 42.059 -0.806 0.000 1.243 33 L HN 0.242 nan 8.230 nan 0.000 0.412 34 N N 4.015 122.751 118.700 0.060 0.000 2.335 34 N HA 0.543 5.282 4.740 -0.000 0.000 0.304 34 N C -1.566 173.941 175.510 -0.006 0.000 1.135 34 N CA -0.148 52.999 53.050 0.161 0.000 0.817 34 N CB 1.454 40.108 38.487 0.278 0.000 1.294 34 N HN 0.462 nan 8.380 nan 0.000 0.497 35 W N 0.847 122.261 121.300 0.189 0.000 2.606 35 W HA 0.654 5.314 4.660 -0.000 0.000 0.332 35 W C -0.761 175.857 176.519 0.166 0.000 1.052 35 W CA -0.541 56.928 57.345 0.207 0.000 1.223 35 W CB 1.014 30.595 29.460 0.201 0.000 1.383 35 W HN 0.139 nan 8.180 nan 0.000 0.524 36 L N 3.326 124.825 121.223 0.459 0.000 2.371 36 L HA 0.629 4.969 4.340 -0.000 0.000 0.262 36 L C -1.078 175.917 176.870 0.208 0.000 1.006 36 L CA -1.077 53.920 54.840 0.262 0.000 0.818 36 L CB 1.530 43.728 42.059 0.232 0.000 1.354 36 L HN 0.245 nan 8.230 nan 0.000 0.415 37 L N 1.505 122.720 121.223 -0.014 0.000 2.362 37 L HA 0.589 4.929 4.340 -0.000 0.000 0.275 37 L C -0.753 176.041 176.870 -0.126 0.000 0.998 37 L CA -0.048 54.628 54.840 -0.273 0.000 0.820 37 L CB 1.751 43.512 42.059 -0.496 0.000 1.270 37 L HN 0.720 nan 8.230 nan 0.000 0.415 38 Q N 4.990 124.732 119.800 -0.097 0.000 2.394 38 Q HA 0.443 4.783 4.340 -0.000 0.000 0.259 38 Q C -0.823 175.134 176.000 -0.072 0.000 1.021 38 Q CA -0.631 55.162 55.803 -0.017 0.000 0.805 38 Q CB 0.831 29.654 28.738 0.140 0.000 1.226 38 Q HN 0.651 nan 8.270 nan 0.000 0.476 39 R N 3.560 124.019 120.500 -0.069 0.000 2.615 39 R HA 0.296 4.636 4.340 -0.000 0.000 0.270 39 R C -2.314 173.973 176.300 -0.021 0.000 1.081 39 R CA -1.721 54.348 56.100 -0.051 0.000 1.154 39 R CB 0.021 30.297 30.300 -0.040 0.000 1.063 39 R HN 0.499 nan 8.270 nan 0.000 0.519 40 P HA -0.036 nan 4.420 nan 0.000 0.264 40 P C 0.550 177.850 177.300 -0.000 0.000 1.193 40 P CA 0.946 64.049 63.100 0.005 0.000 0.763 40 P CB 0.473 32.178 31.700 0.008 0.000 0.810 41 G N 1.632 110.435 108.800 0.006 0.000 2.184 41 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 41 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 41 G C 0.115 175.009 174.900 -0.010 0.000 0.975 41 G CA -0.080 45.020 45.100 -0.000 0.000 0.642 41 G HN 0.579 nan 8.290 nan 0.000 0.536 42 Q N -0.051 119.740 119.800 -0.015 0.000 2.333 42 Q HA 0.669 5.009 4.340 -0.000 0.000 0.266 42 Q C 0.046 176.028 176.000 -0.030 0.000 1.053 42 Q CA -0.485 55.303 55.803 -0.024 0.000 0.890 42 Q CB 1.495 30.215 28.738 -0.029 0.000 1.337 42 Q HN 0.261 nan 8.270 nan 0.000 0.474 43 S N 1.687 117.362 115.700 -0.042 0.000 2.593 43 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 43 S C -2.289 172.277 174.600 -0.056 0.000 1.334 43 S CA -0.956 57.209 58.200 -0.058 0.000 1.015 43 S CB -0.053 63.108 63.200 -0.065 0.000 0.912 43 S HN 0.349 nan 8.310 nan 0.000 0.541 44 P HA 0.216 nan 4.420 nan 0.000 0.268 44 P C -0.616 176.648 177.300 -0.060 0.000 1.208 44 P CA -0.011 63.058 63.100 -0.052 0.000 0.777 44 P CB 0.380 32.017 31.700 -0.106 0.000 0.875 45 K N 1.284 121.655 120.400 -0.049 0.000 2.477 45 K HA 0.347 4.666 4.320 -0.000 0.000 0.255 45 K C -0.053 176.513 176.600 -0.056 0.000 0.952 45 K CA -1.067 55.181 56.287 -0.065 0.000 0.826 45 K CB 2.459 34.916 32.500 -0.071 0.000 1.331 45 K HN 0.454 nan 8.250 nan 0.000 0.437 46 R N 2.033 122.491 120.500 -0.070 0.000 2.734 46 R HA 0.170 4.510 4.340 -0.000 0.000 0.266 46 R C -0.097 176.172 176.300 -0.050 0.000 1.044 46 R CA -0.022 56.046 56.100 -0.053 0.000 1.128 46 R CB 0.342 30.586 30.300 -0.093 0.000 1.010 46 R HN 0.621 nan 8.270 nan 0.000 0.461 47 L N 0.554 121.786 121.223 0.014 0.000 2.692 47 L HA 0.387 4.726 4.340 -0.000 0.000 0.175 47 L C 0.013 176.963 176.870 0.134 0.000 1.112 47 L CA -0.344 54.480 54.840 -0.027 0.000 0.908 47 L CB 0.421 42.433 42.059 -0.079 0.000 1.672 47 L HN 0.538 nan 8.230 nan 0.000 0.500 48 I N 0.120 120.854 120.570 0.274 0.000 2.608 48 I HA 0.379 4.548 4.170 -0.000 0.000 0.295 48 I C -1.056 175.320 176.117 0.432 0.000 1.049 48 I CA -0.617 60.906 61.300 0.370 0.000 1.063 48 I CB 1.742 40.020 38.000 0.464 0.000 1.248 48 I HN 0.082 nan 8.210 nan 0.000 0.424 49 Y N 2.956 123.351 120.300 0.158 0.000 2.669 49 Y HA 0.698 5.248 4.550 -0.000 0.000 0.335 49 Y C 0.292 176.273 175.900 0.136 0.000 1.116 49 Y CA -2.075 56.110 58.100 0.142 0.000 1.081 49 Y CB 0.852 39.380 38.460 0.113 0.000 1.297 49 Y HN 0.422 nan 8.280 nan 0.000 0.484 50 L N 1.509 122.769 121.223 0.062 0.000 4.001 50 L HA -0.320 4.019 4.340 -0.000 0.000 0.413 50 L C 1.279 178.121 176.870 -0.045 0.000 1.185 50 L CA 1.168 55.956 54.840 -0.087 0.000 0.963 50 L CB -1.667 40.204 42.059 -0.314 0.000 1.976 50 L HN 1.549 nan 8.230 nan 0.000 0.939 51 G N -0.911 107.903 108.800 0.023 0.000 2.779 51 G HA2 -0.468 3.492 3.960 -0.000 0.000 0.230 51 G HA3 -0.468 3.492 3.960 -0.000 0.000 0.230 51 G C 0.644 175.672 174.900 0.213 0.000 1.243 51 G CA 1.255 46.419 45.100 0.107 0.000 0.769 51 G HN 0.824 nan 8.290 nan 0.000 0.516 52 T N -2.419 112.201 114.554 0.110 0.000 3.058 52 T HA 0.549 4.899 4.350 -0.000 0.000 0.278 52 T C 0.326 175.059 174.700 0.056 0.000 0.974 52 T CA 0.850 63.018 62.100 0.114 0.000 0.893 52 T CB 0.858 69.777 68.868 0.085 0.000 1.138 52 T HN 0.576 nan 8.240 nan 0.000 0.529 53 K N 1.437 121.825 120.400 -0.020 0.000 2.182 53 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 53 K C -0.879 175.775 176.600 0.091 0.000 0.957 53 K CA -1.082 55.158 56.287 -0.079 0.000 0.842 53 K CB 1.233 33.481 32.500 -0.419 0.000 1.099 53 K HN 0.078 nan 8.250 nan 0.000 0.438 54 L N 3.921 125.233 121.223 0.147 0.000 2.455 54 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 54 L C 0.110 177.179 176.870 0.332 0.000 1.174 54 L CA 0.635 55.605 54.840 0.216 0.000 0.869 54 L CB 0.489 42.647 42.059 0.165 0.000 1.130 54 L HN 0.682 nan 8.230 nan 0.000 0.474 55 D N 1.743 122.330 120.400 0.312 0.000 2.433 55 D HA 0.062 4.702 4.640 -0.000 0.000 0.255 55 D C -0.513 175.834 176.300 0.079 0.000 1.226 55 D CA -0.178 53.942 54.000 0.201 0.000 1.015 55 D CB 1.482 42.305 40.800 0.039 0.000 1.091 55 D HN 0.548 nan 8.370 nan 0.000 0.527 56 S N -0.878 114.804 115.700 -0.029 0.000 2.525 56 S HA 0.368 4.838 4.470 -0.000 0.000 0.285 56 S C 1.088 175.687 174.600 -0.001 0.000 1.283 56 S CA 0.743 58.936 58.200 -0.011 0.000 1.072 56 S CB -0.172 62.992 63.200 -0.061 0.000 0.867 56 S HN 0.643 nan 8.310 nan 0.000 0.492 57 G N 3.106 111.920 108.800 0.023 0.000 2.179 57 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.260 57 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.260 57 G C 0.144 175.068 174.900 0.039 0.000 0.977 57 G CA 0.173 45.287 45.100 0.023 0.000 0.641 57 G HN 1.000 nan 8.290 nan 0.000 0.533 58 V N 2.306 122.252 119.914 0.053 0.000 2.583 58 V HA 0.414 4.534 4.120 -0.000 0.000 0.287 58 V C -1.231 174.950 176.094 0.146 0.000 1.051 58 V CA -1.282 61.060 62.300 0.070 0.000 1.010 58 V CB 1.172 33.023 31.823 0.046 0.000 0.988 58 V HN 0.147 nan 8.190 nan 0.000 0.478 59 P HA 0.052 nan 4.420 nan 0.000 0.266 59 P C 0.120 177.572 177.300 0.253 0.000 1.195 59 P CA -0.082 63.155 63.100 0.227 0.000 0.768 59 P CB 0.352 32.223 31.700 0.286 0.000 0.838 60 D N 2.181 122.665 120.400 0.140 0.000 2.371 60 D HA -0.111 4.529 4.640 -0.000 0.000 0.234 60 D C 1.086 177.419 176.300 0.056 0.000 1.049 60 D CA 0.641 54.707 54.000 0.110 0.000 0.907 60 D CB -0.399 40.441 40.800 0.066 0.000 0.891 60 D HN 0.290 nan 8.370 nan 0.000 0.531 61 R N -0.810 119.687 120.500 -0.005 0.000 2.235 61 R HA 0.084 4.424 4.340 -0.000 0.000 0.213 61 R C -0.060 176.057 176.300 -0.304 0.000 1.059 61 R CA 0.269 56.255 56.100 -0.190 0.000 0.997 61 R CB -0.111 29.991 30.300 -0.330 0.000 0.884 61 R HN 0.181 nan 8.270 nan 0.000 0.462 62 F N 0.210 120.160 119.950 0.000 0.000 2.411 62 F HA 0.226 4.753 4.527 -0.000 0.000 0.350 62 F C 0.378 176.170 175.800 -0.014 0.000 1.114 62 F CA -0.144 57.845 58.000 -0.018 0.000 1.135 62 F CB 1.715 40.731 39.000 0.026 0.000 1.120 62 F HN -0.288 nan 8.300 nan 0.000 0.495 63 T N 2.160 116.770 114.554 0.094 0.000 2.848 63 T HA 0.621 4.971 4.350 -0.000 0.000 0.285 63 T C -0.018 174.705 174.700 0.038 0.000 0.995 63 T CA -0.904 61.235 62.100 0.065 0.000 0.970 63 T CB 1.637 70.515 68.868 0.017 0.000 0.976 63 T HN 0.794 nan 8.240 nan 0.000 0.441 64 G N 1.498 110.362 108.800 0.107 0.000 2.388 64 G HA2 0.650 4.610 3.960 -0.000 0.000 0.330 64 G HA3 0.650 4.610 3.960 -0.000 0.000 0.330 64 G C -0.461 174.552 174.900 0.189 0.000 1.142 64 G CA -0.601 44.605 45.100 0.175 0.000 0.908 64 G HN 0.858 nan 8.290 nan 0.000 0.473 65 S N 0.027 115.863 115.700 0.227 0.000 2.661 65 S HA 0.971 5.441 4.470 -0.000 0.000 0.285 65 S C 0.099 174.837 174.600 0.230 0.000 1.138 65 S CA -0.028 58.279 58.200 0.177 0.000 0.855 65 S CB 1.817 65.068 63.200 0.086 0.000 1.136 65 S HN 2.529 nan 8.310 nan 0.000 0.484 66 G N 0.014 108.864 108.800 0.082 0.000 2.434 66 G HA2 0.442 4.402 3.960 -0.000 0.000 0.671 66 G HA3 0.442 4.402 3.960 -0.000 0.000 0.671 66 G C -0.478 174.285 174.900 -0.229 0.000 1.280 66 G CA 0.148 45.167 45.100 -0.134 0.000 0.975 66 G HN 2.443 nan 8.290 nan 0.000 0.510 67 S N -1.995 113.347 115.700 -0.596 0.000 2.643 67 S HA 0.897 5.367 4.470 -0.000 0.000 0.266 67 S C 1.303 175.622 174.600 -0.468 0.000 1.130 67 S CA 0.704 58.679 58.200 -0.375 0.000 0.817 67 S CB 1.092 64.230 63.200 -0.102 0.000 1.107 67 S HN 3.121 nan 8.310 nan 0.000 0.471 68 G N 1.466 110.191 108.800 -0.124 0.000 3.181 68 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.322 68 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.322 68 G C 0.940 175.856 174.900 0.027 0.000 1.246 68 G CA 1.902 46.980 45.100 -0.036 0.000 0.989 68 G HN 2.312 nan 8.290 nan 0.000 0.607 69 T N -2.461 112.047 114.554 -0.078 0.000 3.003 69 T HA 0.488 4.838 4.350 -0.000 0.000 0.261 69 T C -0.084 174.589 174.700 -0.045 0.000 1.003 69 T CA 1.024 63.159 62.100 0.058 0.000 0.917 69 T CB 0.815 69.710 68.868 0.045 0.000 1.084 69 T HN 0.399 nan 8.240 nan 0.000 0.522 70 D N 0.784 120.936 120.400 -0.412 0.000 2.492 70 D HA 0.651 5.290 4.640 -0.000 0.000 0.248 70 D C -1.349 174.614 176.300 -0.563 0.000 1.101 70 D CA -0.368 53.470 54.000 -0.270 0.000 0.840 70 D CB 1.226 41.937 40.800 -0.148 0.000 1.209 70 D HN 0.195 nan 8.370 nan 0.000 0.524 71 F N 0.301 120.345 119.950 0.156 0.000 2.577 71 F HA 0.604 5.131 4.527 -0.000 0.000 0.318 71 F C 0.401 176.429 175.800 0.380 0.000 1.065 71 F CA -0.591 57.564 58.000 0.259 0.000 0.929 71 F CB 2.437 41.597 39.000 0.268 0.000 1.237 71 F HN -0.061 nan 8.300 nan 0.000 0.468 72 T N 2.950 117.818 114.554 0.523 0.000 2.916 72 T HA 0.525 4.875 4.350 -0.000 0.000 0.298 72 T C -1.709 173.005 174.700 0.023 0.000 1.031 72 T CA -0.479 61.779 62.100 0.264 0.000 0.993 72 T CB 1.812 70.742 68.868 0.105 0.000 1.045 72 T HN 0.434 nan 8.240 nan 0.000 0.454 73 L N 3.352 124.281 121.223 -0.490 0.000 2.296 73 L HA 0.641 4.981 4.340 -0.000 0.000 0.286 73 L C -0.680 175.938 176.870 -0.419 0.000 1.023 73 L CA -0.154 54.220 54.840 -0.777 0.000 0.812 73 L CB 0.693 41.722 42.059 -1.716 0.000 1.223 73 L HN 0.470 nan 8.230 nan 0.000 0.421 74 K N 5.995 126.243 120.400 -0.252 0.000 2.259 74 K HA 0.608 4.927 4.320 -0.000 0.000 0.252 74 K C -1.236 175.235 176.600 -0.215 0.000 0.936 74 K CA -0.622 55.545 56.287 -0.200 0.000 0.810 74 K CB 2.161 34.585 32.500 -0.127 0.000 1.143 74 K HN 0.551 nan 8.250 nan 0.000 0.427 75 I N 2.178 122.586 120.570 -0.270 0.000 2.362 75 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 75 I C 1.384 177.341 176.117 -0.267 0.000 0.994 75 I CA -0.317 60.752 61.300 -0.385 0.000 1.158 75 I CB 1.829 39.559 38.000 -0.449 0.000 1.315 75 I HN 0.745 nan 8.210 nan 0.000 0.451 76 S N 5.978 121.530 115.700 -0.247 0.000 2.387 76 S HA -0.045 4.424 4.470 -0.000 0.000 0.226 76 S C 0.819 175.334 174.600 -0.140 0.000 1.026 76 S CA 0.405 58.511 58.200 -0.157 0.000 0.972 76 S CB -0.042 63.082 63.200 -0.126 0.000 0.814 76 S HN 0.785 nan 8.310 nan 0.000 0.477 77 R N 0.271 120.672 120.500 -0.164 0.000 2.512 77 R HA 0.620 4.960 4.340 -0.000 0.000 0.291 77 R C -1.766 174.449 176.300 -0.141 0.000 1.097 77 R CA -0.737 55.288 56.100 -0.124 0.000 0.940 77 R CB 1.124 31.370 30.300 -0.091 0.000 1.198 77 R HN 0.042 nan 8.270 nan 0.000 0.429 78 V N 3.109 122.954 119.914 -0.116 0.000 2.637 78 V HA 0.096 4.216 4.120 -0.000 0.000 0.296 78 V C 0.455 176.512 176.094 -0.061 0.000 1.046 78 V CA 0.300 62.542 62.300 -0.095 0.000 1.066 78 V CB 1.071 32.855 31.823 -0.065 0.000 0.968 78 V HN 0.756 nan 8.190 nan 0.000 0.483 79 E N 2.331 122.507 120.200 -0.039 0.000 2.221 79 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 79 E C 0.804 177.408 176.600 0.007 0.000 0.933 79 E CA -0.319 56.072 56.400 -0.015 0.000 0.809 79 E CB 1.846 31.543 29.700 -0.004 0.000 1.190 79 E HN 0.660 nan 8.360 nan 0.000 0.406 80 A N 1.874 124.690 122.820 -0.006 0.000 1.978 80 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 80 A C 1.554 179.146 177.584 0.014 0.000 1.170 80 A CA 1.517 53.549 52.037 -0.009 0.000 0.636 80 A CB -0.348 18.632 19.000 -0.033 0.000 0.810 80 A HN 0.680 nan 8.150 nan 0.000 0.448 81 E N -0.152 120.065 120.200 0.027 0.000 2.511 81 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 81 E C 0.305 176.960 176.600 0.091 0.000 1.066 81 E CA 0.331 56.756 56.400 0.043 0.000 0.871 81 E CB -0.048 29.675 29.700 0.039 0.000 0.863 81 E HN 0.521 nan 8.360 nan 0.000 0.520 82 D N 0.678 121.158 120.400 0.133 0.000 2.363 82 D HA -0.021 4.619 4.640 -0.000 0.000 0.220 82 D C 0.712 177.155 176.300 0.238 0.000 0.994 82 D CA 0.223 54.375 54.000 0.253 0.000 0.890 82 D CB -0.119 40.840 40.800 0.264 0.000 0.906 82 D HN 0.170 nan 8.370 nan 0.000 0.530 83 L N -1.034 120.265 121.223 0.128 0.000 2.467 83 L HA 0.568 4.908 4.340 -0.000 0.000 0.270 83 L C 0.759 177.661 176.870 0.054 0.000 1.205 83 L CA 0.210 55.119 54.840 0.115 0.000 0.828 83 L CB 0.619 42.713 42.059 0.058 0.000 1.101 83 L HN 0.064 nan 8.230 nan 0.000 0.479 84 G N 0.814 109.647 108.800 0.054 0.000 2.320 84 G HA2 0.270 4.230 3.960 -0.000 0.000 0.274 84 G HA3 0.270 4.230 3.960 -0.000 0.000 0.274 84 G C -1.613 173.245 174.900 -0.069 0.000 1.324 84 G CA -0.449 44.626 45.100 -0.041 0.000 0.957 84 G HN 0.792 nan 8.290 nan 0.000 0.481 85 V N 0.809 120.619 119.914 -0.173 0.000 2.417 85 V HA 0.579 4.699 4.120 -0.000 0.000 0.291 85 V C -0.878 174.979 176.094 -0.393 0.000 1.024 85 V CA -0.631 61.537 62.300 -0.220 0.000 0.861 85 V CB 1.082 32.752 31.823 -0.256 0.000 0.985 85 V HN 0.578 nan 8.190 nan 0.000 0.436 86 Y N 4.288 124.504 120.300 -0.140 0.000 2.313 86 Y HA 0.589 5.139 4.550 -0.000 0.000 0.332 86 Y C -0.273 175.605 175.900 -0.037 0.000 1.071 86 Y CA -0.199 57.918 58.100 0.029 0.000 1.169 86 Y CB 0.986 39.534 38.460 0.146 0.000 1.192 86 Y HN 0.529 nan 8.280 nan 0.000 0.487 87 Y N 1.494 122.045 120.300 0.419 0.000 2.485 87 Y HA 0.554 5.104 4.550 -0.000 0.000 0.345 87 Y C 0.130 176.220 175.900 0.316 0.000 0.998 87 Y CA -1.445 56.868 58.100 0.356 0.000 1.059 87 Y CB 1.329 39.960 38.460 0.284 0.000 1.234 87 Y HN 0.711 nan 8.280 nan 0.000 0.461 88 c N -0.356 118.372 118.600 0.214 0.000 2.349 88 c HA 0.806 5.376 4.570 -0.000 0.000 0.361 88 c C -0.973 173.165 174.090 0.080 0.000 1.189 88 c CA -1.071 55.105 56.329 -0.255 0.000 2.155 88 c CB 0.746 42.767 42.510 -0.814 0.000 2.336 88 c HN 0.978 nan 8.230 nan 0.000 0.540 89 W N 2.421 123.537 121.300 -0.307 0.000 3.274 89 W HA 0.574 5.234 4.660 -0.000 0.000 0.327 89 W C -1.429 174.875 176.519 -0.358 0.000 1.172 89 W CA -0.326 56.781 57.345 -0.397 0.000 1.217 89 W CB 1.458 30.610 29.460 -0.513 0.000 1.376 89 W HN 0.963 nan 8.180 nan 0.000 0.507 90 Q N 3.375 122.489 119.800 -1.143 0.000 2.337 90 Q HA 0.751 5.090 4.340 -0.000 0.000 0.266 90 Q C -0.063 174.897 176.000 -1.733 0.000 1.023 90 Q CA -0.492 54.663 55.803 -1.079 0.000 0.829 90 Q CB 2.154 30.585 28.738 -0.511 0.000 1.306 90 Q HN 0.654 nan 8.270 nan 0.000 0.449 91 G N 0.967 108.919 108.800 -1.413 0.000 3.324 91 G HA2 0.082 4.042 3.960 -0.000 0.000 0.251 91 G HA3 0.082 4.042 3.960 -0.000 0.000 0.251 91 G C 0.334 175.025 174.900 -0.348 0.000 1.072 91 G CA 0.111 44.500 45.100 -1.186 0.000 0.787 91 G HN 0.647 nan 8.290 nan 0.000 0.537 92 T N 0.248 114.735 114.554 -0.112 0.000 2.978 92 T HA 0.095 4.445 4.350 -0.000 0.000 0.262 92 T C 0.401 175.006 174.700 -0.160 0.000 1.063 92 T CA 0.550 62.630 62.100 -0.034 0.000 1.140 92 T CB -0.013 68.739 68.868 -0.193 0.000 0.886 92 T HN 0.241 nan 8.240 nan 0.000 0.470 93 H N 0.135 119.287 119.070 0.136 0.000 2.587 93 H HA 0.311 4.867 4.556 -0.000 0.000 0.325 93 H C -0.955 174.401 175.328 0.047 0.000 1.012 93 H CA -1.273 54.837 56.048 0.104 0.000 1.213 93 H CB 0.764 30.532 29.762 0.011 0.000 1.431 93 H HN 0.191 nan 8.280 nan 0.000 0.492 94 F N 6.389 126.304 119.950 -0.057 0.000 2.471 94 F HA 0.235 4.762 4.527 -0.000 0.000 0.353 94 F C -1.847 173.805 175.800 -0.246 0.000 1.113 94 F CA -1.276 56.468 58.000 -0.427 0.000 1.262 94 F CB 0.705 39.517 39.000 -0.313 0.000 1.146 94 F HN 0.331 nan 8.300 nan 0.000 0.578 95 P HA 0.124 nan 4.420 nan 0.000 0.278 95 P C -1.551 175.340 177.300 -0.682 0.000 1.238 95 P CA -0.164 62.178 63.100 -1.263 0.000 0.794 95 P CB 0.443 31.534 31.700 -1.015 0.000 0.955 96 Y N 0.426 120.598 120.300 -0.213 0.000 2.497 96 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 96 Y C 1.536 177.280 175.900 -0.259 0.000 1.199 96 Y CA 0.077 58.008 58.100 -0.281 0.000 1.425 96 Y CB -0.158 38.217 38.460 -0.140 0.000 1.291 96 Y HN 0.350 nan 8.280 nan 0.000 0.562 97 T N -0.245 114.135 114.554 -0.291 0.000 2.903 97 T HA 0.752 5.101 4.350 -0.000 0.000 0.299 97 T C -1.075 173.476 174.700 -0.248 0.000 1.093 97 T CA -1.004 61.005 62.100 -0.151 0.000 1.002 97 T CB 1.247 70.059 68.868 -0.093 0.000 1.127 97 T HN 0.237 nan 8.240 nan 0.000 0.488 98 F N 0.542 120.542 119.950 0.083 0.000 2.458 98 F HA 0.682 5.209 4.527 -0.000 0.000 0.330 98 F C 1.348 177.210 175.800 0.103 0.000 1.082 98 F CA -0.513 57.565 58.000 0.131 0.000 0.995 98 F CB 1.439 40.508 39.000 0.115 0.000 1.170 98 F HN 1.013 nan 8.300 nan 0.000 0.478 99 G N 0.257 109.254 108.800 0.329 0.000 2.667 99 G HA2 0.347 4.307 3.960 -0.000 0.000 0.250 99 G HA3 0.347 4.307 3.960 -0.000 0.000 0.250 99 G C 0.967 176.077 174.900 0.351 0.000 1.212 99 G CA -0.223 45.032 45.100 0.259 0.000 0.874 99 G HN 0.948 nan 8.290 nan 0.000 0.561 100 G N -1.366 107.581 108.800 0.246 0.000 2.920 100 G HA2 0.494 4.454 3.960 -0.000 0.000 0.208 100 G HA3 0.494 4.454 3.960 -0.000 0.000 0.208 100 G C 0.934 175.950 174.900 0.193 0.000 1.159 100 G CA 0.883 46.119 45.100 0.226 0.000 0.784 100 G HN 1.953 nan 8.290 nan 0.000 0.535 101 G N -1.560 107.310 108.800 0.117 0.000 2.788 101 G HA2 0.126 4.085 3.960 -0.000 0.000 0.686 101 G HA3 0.126 4.085 3.960 -0.000 0.000 0.686 101 G C -0.594 174.284 174.900 -0.037 0.000 1.147 101 G CA -0.390 44.580 45.100 -0.217 0.000 0.755 101 G HN 0.542 nan 8.290 nan 0.000 0.634 102 T N 2.141 116.688 114.554 -0.013 0.000 2.809 102 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 102 T C 0.247 175.005 174.700 0.096 0.000 0.992 102 T CA -0.567 61.581 62.100 0.080 0.000 0.957 102 T CB 1.507 70.461 68.868 0.145 0.000 0.942 102 T HN 0.701 nan 8.240 nan 0.000 0.439 103 K N 3.627 124.071 120.400 0.074 0.000 2.276 103 K HA 0.431 4.751 4.320 -0.000 0.000 0.285 103 K C -0.623 176.061 176.600 0.139 0.000 1.062 103 K CA -0.768 55.575 56.287 0.095 0.000 0.918 103 K CB 0.443 32.983 32.500 0.067 0.000 1.055 103 K HN 0.338 nan 8.250 nan 0.000 0.477 104 L N 4.719 126.067 121.223 0.208 0.000 2.265 104 L HA 0.269 4.609 4.340 -0.000 0.000 0.288 104 L C -1.029 175.936 176.870 0.158 0.000 1.058 104 L CA 0.350 55.303 54.840 0.190 0.000 0.809 104 L CB 0.944 43.173 42.059 0.284 0.000 1.179 104 L HN 0.645 nan 8.230 nan 0.000 0.429 105 E N 5.651 125.935 120.200 0.139 0.000 2.195 105 E HA 0.461 4.811 4.350 -0.000 0.000 0.271 105 E C -0.966 175.710 176.600 0.127 0.000 0.923 105 E CA -0.874 55.623 56.400 0.161 0.000 0.790 105 E CB 2.067 31.901 29.700 0.224 0.000 1.155 105 E HN 0.381 nan 8.360 nan 0.000 0.402 106 I N 2.431 123.061 120.570 0.100 0.000 2.342 106 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 106 I C 0.299 176.427 176.117 0.019 0.000 1.010 106 I CA -0.489 60.830 61.300 0.031 0.000 1.308 106 I CB 0.769 38.750 38.000 -0.032 0.000 1.400 106 I HN 0.512 nan 8.210 nan 0.000 0.488 107 K N 8.056 128.458 120.400 0.004 0.000 2.234 107 K HA 0.530 4.850 4.320 -0.000 0.000 0.282 107 K C -0.323 176.145 176.600 -0.221 0.000 1.039 107 K CA -0.424 55.861 56.287 -0.004 0.000 0.928 107 K CB 1.096 33.643 32.500 0.077 0.000 1.039 107 K HN 0.814 nan 8.250 nan 0.000 0.470 108 R N 1.765 121.935 120.500 -0.550 0.000 2.846 108 R HA 0.633 4.973 4.340 -0.000 0.000 0.263 108 R C -1.210 174.926 176.300 -0.274 0.000 1.080 108 R CA -1.130 54.712 56.100 -0.430 0.000 0.961 108 R CB 0.688 30.698 30.300 -0.484 0.000 1.231 108 R HN 0.466 nan 8.270 nan 0.000 0.465 109 A N 0.923 123.678 122.820 -0.107 0.000 2.386 109 A HA 0.232 4.552 4.320 -0.000 0.000 0.248 109 A C -0.626 177.053 177.584 0.159 0.000 1.082 109 A CA -0.321 51.740 52.037 0.041 0.000 0.789 109 A CB -0.115 18.908 19.000 0.038 0.000 1.025 109 A HN 0.673 nan 8.150 nan 0.000 0.490 110 D N 0.303 120.862 120.400 0.265 0.000 2.478 110 D HA 0.410 5.050 4.640 -0.000 0.000 0.234 110 D C 0.116 176.585 176.300 0.282 0.000 1.154 110 D CA 1.669 55.883 54.000 0.358 0.000 0.874 110 D CB 0.658 41.614 40.800 0.260 0.000 1.198 110 D HN 0.780 nan 8.370 nan 0.000 0.455 111 A N 0.923 123.956 122.820 0.355 0.000 2.437 111 A HA 0.674 4.993 4.320 -0.000 0.000 0.293 111 A C -0.440 177.275 177.584 0.217 0.000 1.038 111 A CA -0.662 51.521 52.037 0.243 0.000 0.708 111 A CB 1.380 20.500 19.000 0.200 0.000 1.251 111 A HN 0.563 nan 8.150 nan 0.000 0.409 112 A N 3.898 126.806 122.820 0.147 0.000 2.407 112 A HA 0.703 5.022 4.320 -0.000 0.000 0.248 112 A C -2.146 175.456 177.584 0.030 0.000 1.082 112 A CA -1.150 50.925 52.037 0.064 0.000 0.785 112 A CB -0.336 18.715 19.000 0.084 0.000 1.020 112 A HN 0.609 nan 8.150 nan 0.000 0.489 113 P HA 0.186 nan 4.420 nan 0.000 0.274 113 P C -0.482 176.858 177.300 0.066 0.000 1.231 113 P CA 0.004 63.147 63.100 0.072 0.000 0.790 113 P CB 0.621 32.282 31.700 -0.064 0.000 0.951 114 T N 1.696 116.315 114.554 0.108 0.000 2.728 114 T HA 0.303 4.652 4.350 -0.000 0.000 0.296 114 T C 0.085 174.846 174.700 0.102 0.000 0.940 114 T CA -0.231 61.920 62.100 0.086 0.000 1.013 114 T CB 0.192 69.110 68.868 0.084 0.000 0.912 114 T HN 0.089 nan 8.240 nan 0.000 0.484 115 V N 3.637 123.590 119.914 0.065 0.000 2.459 115 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 115 V C -0.023 176.102 176.094 0.053 0.000 1.029 115 V CA -0.651 61.683 62.300 0.056 0.000 0.874 115 V CB 1.878 33.694 31.823 -0.012 0.000 0.985 115 V HN 0.920 nan 8.190 nan 0.000 0.438 116 S N 4.876 120.637 115.700 0.101 0.000 2.571 116 S HA 0.672 5.142 4.470 -0.000 0.000 0.284 116 S C -0.745 173.808 174.600 -0.080 0.000 1.128 116 S CA -0.393 57.821 58.200 0.023 0.000 0.970 116 S CB 1.887 65.215 63.200 0.213 0.000 1.039 116 S HN 0.677 nan 8.310 nan 0.000 0.485 117 I N 2.736 123.114 120.570 -0.321 0.000 2.530 117 I HA 0.676 4.846 4.170 -0.000 0.000 0.297 117 I C -1.888 173.873 176.117 -0.593 0.000 1.011 117 I CA -1.096 60.086 61.300 -0.197 0.000 1.107 117 I CB 1.091 39.124 38.000 0.056 0.000 1.285 117 I HN 0.583 nan 8.210 nan 0.000 0.436 118 F N 6.742 126.705 119.950 0.022 0.000 2.539 118 F HA 0.515 5.042 4.527 -0.000 0.000 0.318 118 F C -2.299 173.339 175.800 -0.269 0.000 1.135 118 F CA -1.995 55.924 58.000 -0.135 0.000 0.915 118 F CB 1.537 40.489 39.000 -0.080 0.000 1.176 118 F HN 0.255 nan 8.300 nan 0.000 0.440 119 P HA 0.199 nan 4.420 nan 0.000 0.272 119 P C -2.591 174.552 177.300 -0.262 0.000 1.240 119 P CA -1.209 61.554 63.100 -0.561 0.000 0.791 119 P CB -0.047 31.199 31.700 -0.756 0.000 0.978 120 P HA 0.013 nan 4.420 nan 0.000 0.266 120 P C -0.088 177.087 177.300 -0.209 0.000 1.195 120 P CA 0.210 63.108 63.100 -0.336 0.000 0.768 120 P CB 0.028 31.373 31.700 -0.592 0.000 0.838 121 S N 1.035 116.649 115.700 -0.142 0.000 2.579 121 S HA 0.074 4.543 4.470 -0.000 0.000 0.275 121 S C 1.201 175.756 174.600 -0.075 0.000 1.345 121 S CA -0.201 57.946 58.200 -0.088 0.000 1.031 121 S CB 0.246 63.405 63.200 -0.069 0.000 0.892 121 S HN 0.364 nan 8.310 nan 0.000 0.529 122 S N 1.875 117.550 115.700 -0.041 0.000 2.383 122 S HA -0.147 4.323 4.470 -0.000 0.000 0.229 122 S C 1.624 176.209 174.600 -0.026 0.000 1.030 122 S CA 1.607 59.794 58.200 -0.022 0.000 1.002 122 S CB -0.575 62.621 63.200 -0.006 0.000 0.829 122 S HN 0.851 nan 8.310 nan 0.000 0.467 123 E N 1.472 121.653 120.200 -0.031 0.000 2.058 123 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 123 E C 2.197 178.775 176.600 -0.038 0.000 0.997 123 E CA 1.191 57.573 56.400 -0.030 0.000 0.801 123 E CB -0.248 29.434 29.700 -0.030 0.000 0.746 123 E HN 0.592 nan 8.360 nan 0.000 0.450 124 Q N 0.297 120.063 119.800 -0.057 0.000 2.119 124 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 124 Q C 1.952 177.914 176.000 -0.062 0.000 0.972 124 Q CA 0.907 56.670 55.803 -0.067 0.000 0.847 124 Q CB -0.032 28.647 28.738 -0.098 0.000 0.903 124 Q HN 0.312 nan 8.270 nan 0.000 0.433 125 L N 0.647 121.833 121.223 -0.062 0.000 2.456 125 L HA -0.111 4.228 4.340 -0.000 0.000 0.224 125 L C 2.401 179.268 176.870 -0.006 0.000 1.148 125 L CA 1.350 56.170 54.840 -0.033 0.000 0.825 125 L CB -0.460 41.594 42.059 -0.008 0.000 0.937 125 L HN 0.418 nan 8.230 nan 0.000 0.450 126 T N -4.692 109.856 114.554 -0.011 0.000 3.067 126 T HA -0.090 4.260 4.350 -0.000 0.000 0.261 126 T C 1.947 176.643 174.700 -0.006 0.000 1.110 126 T CA 0.822 62.920 62.100 -0.003 0.000 1.113 126 T CB -0.120 68.746 68.868 -0.005 0.000 0.917 126 T HN 0.361 nan 8.240 nan 0.000 0.499 127 S N 0.527 116.218 115.700 -0.014 0.000 2.522 127 S HA 0.363 4.833 4.470 -0.000 0.000 0.227 127 S C 2.093 176.687 174.600 -0.011 0.000 0.986 127 S CA 0.829 59.020 58.200 -0.015 0.000 0.929 127 S CB -0.811 62.373 63.200 -0.026 0.000 0.769 127 S HN 1.209 nan 8.310 nan 0.000 0.529 128 G N -0.122 108.676 108.800 -0.004 0.000 2.241 128 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.244 128 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.244 128 G C 0.401 175.298 174.900 -0.004 0.000 0.998 128 G CA -0.044 45.057 45.100 0.002 0.000 0.621 128 G HN 1.220 nan 8.290 nan 0.000 0.519 129 G N -0.710 108.076 108.800 -0.024 0.000 2.537 129 G HA2 0.882 4.841 3.960 -0.000 0.000 0.323 129 G HA3 0.882 4.841 3.960 -0.000 0.000 0.323 129 G C -0.523 174.330 174.900 -0.079 0.000 1.207 129 G CA 0.022 45.097 45.100 -0.040 0.000 0.976 129 G HN 1.686 nan 8.290 nan 0.000 0.487 130 A N 0.282 123.035 122.820 -0.112 0.000 2.476 130 A HA 0.700 5.020 4.320 -0.000 0.000 0.280 130 A C -0.423 177.015 177.584 -0.244 0.000 1.081 130 A CA -0.454 51.446 52.037 -0.229 0.000 0.753 130 A CB 1.254 20.061 19.000 -0.321 0.000 1.248 130 A HN 0.774 nan 8.150 nan 0.000 0.424 131 S N 0.930 116.479 115.700 -0.252 0.000 2.451 131 S HA 0.621 5.091 4.470 -0.000 0.000 0.301 131 S C -0.171 174.283 174.600 -0.243 0.000 1.116 131 S CA -0.542 57.523 58.200 -0.226 0.000 1.093 131 S CB 1.546 64.645 63.200 -0.168 0.000 1.017 131 S HN 0.688 nan 8.310 nan 0.000 0.482 132 V N 3.657 123.423 119.914 -0.247 0.000 2.398 132 V HA 0.505 4.625 4.120 -0.000 0.000 0.286 132 V C -0.253 175.839 176.094 -0.003 0.000 1.026 132 V CA -0.642 61.597 62.300 -0.103 0.000 0.868 132 V CB 1.353 33.133 31.823 -0.071 0.000 0.982 132 V HN 0.667 nan 8.190 nan 0.000 0.443 133 V N 3.681 123.686 119.914 0.152 0.000 2.555 133 V HA 0.488 4.608 4.120 -0.000 0.000 0.302 133 V C -0.278 175.941 176.094 0.208 0.000 1.038 133 V CA -0.503 61.841 62.300 0.074 0.000 0.887 133 V CB 1.922 33.615 31.823 -0.218 0.000 0.991 133 V HN 1.009 nan 8.190 nan 0.000 0.434 134 c N 5.639 124.303 118.600 0.107 0.000 2.369 134 c HA 0.771 5.341 4.570 -0.000 0.000 0.322 134 c C -0.820 173.166 174.090 -0.172 0.000 1.258 134 c CA -0.657 55.661 56.329 -0.020 0.000 1.487 134 c CB 0.048 42.476 42.510 -0.137 0.000 2.165 134 c HN 0.688 nan 8.230 nan 0.000 0.483 135 F N 5.577 125.650 119.950 0.204 0.000 2.443 135 F HA 0.674 5.201 4.527 -0.000 0.000 0.335 135 F C -0.103 175.761 175.800 0.107 0.000 1.104 135 F CA -0.874 57.216 58.000 0.150 0.000 1.013 135 F CB 1.331 40.439 39.000 0.180 0.000 1.136 135 F HN 0.230 nan 8.300 nan 0.000 0.470 136 L N 4.583 125.987 121.223 0.303 0.000 2.337 136 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 136 L C -0.664 176.456 176.870 0.416 0.000 1.018 136 L CA -0.385 54.598 54.840 0.239 0.000 0.876 136 L CB 0.337 42.449 42.059 0.087 0.000 1.236 136 L HN 0.438 nan 8.230 nan 0.000 0.436 137 N N 1.900 120.791 118.700 0.318 0.000 2.370 137 N HA 0.400 5.140 4.740 -0.000 0.000 0.303 137 N C -0.275 175.355 175.510 0.199 0.000 1.103 137 N CA -0.817 52.374 53.050 0.236 0.000 0.848 137 N CB 1.342 39.902 38.487 0.121 0.000 1.235 137 N HN 0.387 nan 8.380 nan 0.000 0.496 138 N N -0.304 118.425 118.700 0.048 0.000 2.726 138 N HA -0.200 4.540 4.740 -0.000 0.000 0.253 138 N C -1.334 174.221 175.510 0.075 0.000 1.059 138 N CA 0.565 53.611 53.050 -0.008 0.000 0.701 138 N CB -1.547 36.952 38.487 0.020 0.000 0.899 138 N HN 0.468 nan 8.380 nan 0.000 0.548 139 F N -1.814 118.188 119.950 0.087 0.000 2.575 139 F HA 0.859 5.385 4.527 -0.000 0.000 0.330 139 F C -0.250 175.712 175.800 0.271 0.000 1.056 139 F CA -1.446 56.574 58.000 0.033 0.000 0.964 139 F CB 1.222 40.065 39.000 -0.262 0.000 1.258 139 F HN 0.017 nan 8.300 nan 0.000 0.484 140 Y N 1.800 122.345 120.300 0.409 0.000 2.480 140 Y HA 0.512 5.062 4.550 -0.000 0.000 0.329 140 Y C -2.972 173.256 175.900 0.546 0.000 1.127 140 Y CA -2.229 56.143 58.100 0.454 0.000 1.037 140 Y CB 2.452 41.071 38.460 0.265 0.000 1.320 140 Y HN 0.516 nan 8.280 nan 0.000 0.446 141 P HA 0.144 nan 4.420 nan 0.000 0.289 141 P C -0.404 176.872 177.300 -0.040 0.000 1.299 141 P CA -0.110 62.529 63.100 -0.769 0.000 0.766 141 P CB 1.023 32.330 31.700 -0.655 0.000 1.226 142 K N -0.791 119.403 120.400 -0.344 0.000 2.296 142 K HA -0.020 4.300 4.320 -0.000 0.000 0.200 142 K C -0.399 176.244 176.600 0.072 0.000 1.048 142 K CA 0.761 56.831 56.287 -0.363 0.000 0.966 142 K CB -0.713 31.119 32.500 -1.113 0.000 0.754 142 K HN 0.260 nan 8.250 nan 0.000 0.466 143 D N 1.403 121.790 120.400 -0.022 0.000 2.390 143 D HA 0.326 4.966 4.640 -0.000 0.000 0.249 143 D C -0.618 175.721 176.300 0.065 0.000 1.144 143 D CA 0.201 54.199 54.000 -0.003 0.000 0.880 143 D CB 1.152 41.903 40.800 -0.081 0.000 1.182 143 D HN 0.218 nan 8.370 nan 0.000 0.451 144 I N 1.463 122.068 120.570 0.058 0.000 2.984 144 I HA 0.349 4.519 4.170 -0.000 0.000 0.303 144 I C -1.667 174.471 176.117 0.035 0.000 1.381 144 I CA -0.765 60.530 61.300 -0.008 0.000 0.988 144 I CB 2.155 39.973 38.000 -0.303 0.000 1.307 144 I HN 0.241 nan 8.210 nan 0.000 0.460 145 N N 2.863 121.558 118.700 -0.009 0.000 2.238 145 N HA 0.704 5.443 4.740 -0.000 0.000 0.302 145 N C -1.835 173.657 175.510 -0.030 0.000 1.072 145 N CA -0.345 52.713 53.050 0.015 0.000 0.792 145 N CB 2.717 41.206 38.487 0.005 0.000 1.425 145 N HN 0.326 nan 8.380 nan 0.000 0.478 146 V N 2.018 121.924 119.914 -0.013 0.000 2.680 146 V HA 0.592 4.712 4.120 -0.000 0.000 0.309 146 V C -1.171 174.883 176.094 -0.066 0.000 1.052 146 V CA -0.588 61.655 62.300 -0.095 0.000 0.908 146 V CB 1.601 33.345 31.823 -0.132 0.000 1.001 146 V HN 0.623 nan 8.190 nan 0.000 0.431 147 K N 5.350 125.665 120.400 -0.142 0.000 2.345 147 K HA 0.456 4.776 4.320 -0.000 0.000 0.255 147 K C -1.816 174.691 176.600 -0.156 0.000 0.934 147 K CA -0.623 55.626 56.287 -0.064 0.000 0.801 147 K CB 1.504 33.981 32.500 -0.038 0.000 1.137 147 K HN 0.711 nan 8.250 nan 0.000 0.424 148 W N 3.116 124.412 121.300 -0.007 0.000 2.512 148 W HA 0.416 5.075 4.660 -0.000 0.000 0.335 148 W C -0.233 176.269 176.519 -0.028 0.000 1.088 148 W CA -0.488 56.854 57.345 -0.005 0.000 1.236 148 W CB 1.470 30.936 29.460 0.011 0.000 1.307 148 W HN 0.282 nan 8.180 nan 0.000 0.567 149 K N 3.490 124.014 120.400 0.208 0.000 2.427 149 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 149 K C -1.167 175.424 176.600 -0.014 0.000 0.931 149 K CA -0.886 55.435 56.287 0.056 0.000 0.793 149 K CB 2.317 34.806 32.500 -0.018 0.000 1.211 149 K HN 0.331 nan 8.250 nan 0.000 0.426 150 I N 2.534 123.020 120.570 -0.140 0.000 2.389 150 I HA 0.111 4.281 4.170 -0.000 0.000 0.288 150 I C -0.505 175.402 176.117 -0.349 0.000 0.999 150 I CA -0.443 60.631 61.300 -0.377 0.000 1.129 150 I CB 1.502 39.227 38.000 -0.459 0.000 1.288 150 I HN 0.660 nan 8.210 nan 0.000 0.444 151 D N 5.481 125.663 120.400 -0.364 0.000 2.708 151 D HA -0.199 4.440 4.640 -0.000 0.000 0.236 151 D C 1.166 177.383 176.300 -0.139 0.000 1.146 151 D CA 1.692 55.567 54.000 -0.209 0.000 0.662 151 D CB -0.861 39.871 40.800 -0.114 0.000 1.059 151 D HN 1.145 nan 8.370 nan 0.000 0.428 152 G N -1.483 107.238 108.800 -0.132 0.000 2.184 152 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.264 152 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.264 152 G C 0.332 175.191 174.900 -0.068 0.000 0.975 152 G CA 0.573 45.622 45.100 -0.085 0.000 0.642 152 G HN 0.631 nan 8.290 nan 0.000 0.536 153 S N 0.095 115.747 115.700 -0.081 0.000 2.475 153 S HA 0.539 5.008 4.470 -0.000 0.000 0.298 153 S C 0.004 174.577 174.600 -0.044 0.000 1.119 153 S CA -0.496 57.668 58.200 -0.060 0.000 1.085 153 S CB 2.246 65.406 63.200 -0.066 0.000 1.028 153 S HN 0.541 nan 8.310 nan 0.000 0.489 154 E N 1.515 121.705 120.200 -0.017 0.000 2.414 154 E HA 0.115 4.465 4.350 -0.000 0.000 0.263 154 E C -0.194 176.416 176.600 0.017 0.000 1.000 154 E CA -0.229 56.180 56.400 0.015 0.000 0.914 154 E CB 0.481 30.192 29.700 0.019 0.000 0.948 154 E HN 0.384 nan 8.360 nan 0.000 0.444 155 R N 3.107 123.642 120.500 0.059 0.000 2.409 155 R HA 0.135 4.475 4.340 -0.000 0.000 0.313 155 R C 0.041 176.381 176.300 0.067 0.000 0.953 155 R CA -0.204 55.920 56.100 0.039 0.000 0.849 155 R CB 1.031 31.343 30.300 0.019 0.000 1.171 155 R HN 0.612 nan 8.270 nan 0.000 0.458 156 Q N 1.745 121.568 119.800 0.038 0.000 2.390 156 Q HA 0.149 4.489 4.340 -0.000 0.000 0.216 156 Q C -0.167 175.844 176.000 0.017 0.000 0.916 156 Q CA 0.160 55.990 55.803 0.045 0.000 0.911 156 Q CB 0.128 28.891 28.738 0.042 0.000 1.035 156 Q HN 0.472 nan 8.270 nan 0.000 0.541 157 N N 0.549 119.248 118.700 -0.001 0.000 2.454 157 N HA 0.193 4.933 4.740 -0.000 0.000 0.254 157 N C 0.675 176.157 175.510 -0.046 0.000 1.228 157 N CA 1.630 54.672 53.050 -0.014 0.000 0.900 157 N CB 0.560 39.039 38.487 -0.012 0.000 1.089 157 N HN 0.418 nan 8.380 nan 0.000 0.449 158 G N 0.137 108.907 108.800 -0.050 0.000 2.141 158 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 158 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 158 G C -0.377 174.441 174.900 -0.137 0.000 0.982 158 G CA 0.178 45.225 45.100 -0.087 0.000 0.662 158 G HN 0.482 nan 8.290 nan 0.000 0.527 159 V N 1.469 121.321 119.914 -0.103 0.000 2.394 159 V HA 0.696 4.816 4.120 -0.000 0.000 0.282 159 V C 0.513 176.588 176.094 -0.032 0.000 1.031 159 V CA -0.489 61.748 62.300 -0.106 0.000 0.881 159 V CB 1.612 33.426 31.823 -0.015 0.000 0.982 159 V HN 0.304 nan 8.190 nan 0.000 0.451 160 L N 5.278 126.473 121.223 -0.046 0.000 2.381 160 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 160 L C -0.328 176.498 176.870 -0.073 0.000 0.988 160 L CA -0.376 54.446 54.840 -0.030 0.000 0.824 160 L CB 1.897 43.936 42.059 -0.033 0.000 1.263 160 L HN 0.638 nan 8.230 nan 0.000 0.410 161 N N 1.100 119.715 118.700 -0.142 0.000 2.384 161 N HA 0.637 5.377 4.740 -0.000 0.000 0.301 161 N C -1.107 174.032 175.510 -0.618 0.000 1.133 161 N CA -0.540 52.241 53.050 -0.449 0.000 0.853 161 N CB 2.197 40.275 38.487 -0.682 0.000 1.241 161 N HN 0.406 nan 8.380 nan 0.000 0.502 162 S N 0.688 115.954 115.700 -0.724 0.000 2.540 162 S HA 0.523 4.993 4.470 -0.000 0.000 0.275 162 S C -1.945 172.426 174.600 -0.381 0.000 1.123 162 S CA -0.684 57.295 58.200 -0.368 0.000 0.907 162 S CB 0.784 63.940 63.200 -0.074 0.000 1.081 162 S HN 0.498 nan 8.310 nan 0.000 0.476 163 W N 3.224 124.605 121.300 0.134 0.000 2.702 163 W HA 0.336 4.996 4.660 -0.000 0.000 0.331 163 W C 0.419 177.018 176.519 0.134 0.000 1.049 163 W CA -0.849 56.590 57.345 0.157 0.000 1.230 163 W CB 1.574 31.125 29.460 0.151 0.000 1.408 163 W HN 0.790 nan 8.180 nan 0.000 0.492 164 T N -1.158 113.589 114.554 0.322 0.000 2.828 164 T HA 0.140 4.490 4.350 -0.000 0.000 0.290 164 T C 0.139 174.992 174.700 0.254 0.000 1.019 164 T CA -0.507 61.723 62.100 0.216 0.000 1.031 164 T CB 1.312 70.248 68.868 0.114 0.000 1.001 164 T HN 0.157 nan 8.240 nan 0.000 0.531 165 D N 0.544 121.042 120.400 0.164 0.000 2.360 165 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 165 D C 0.414 176.735 176.300 0.035 0.000 1.184 165 D CA -0.220 53.869 54.000 0.148 0.000 0.930 165 D CB 0.420 41.271 40.800 0.085 0.000 1.161 165 D HN 0.676 nan 8.370 nan 0.000 0.447 166 Q N 0.685 120.438 119.800 -0.078 0.000 2.315 166 Q HA -0.046 4.294 4.340 -0.000 0.000 0.289 166 Q C -0.516 175.335 176.000 -0.249 0.000 1.044 166 Q CA 0.136 55.658 55.803 -0.469 0.000 0.920 166 Q CB 0.580 29.058 28.738 -0.434 0.000 1.214 166 Q HN 0.253 nan 8.270 nan 0.000 0.392 167 D N 1.390 121.622 120.400 -0.279 0.000 2.295 167 D HA 0.037 4.676 4.640 -0.000 0.000 0.248 167 D C 0.389 176.609 176.300 -0.133 0.000 1.154 167 D CA -0.026 53.878 54.000 -0.160 0.000 0.857 167 D CB 1.189 41.903 40.800 -0.143 0.000 1.117 167 D HN 0.624 nan 8.370 nan 0.000 0.468 168 S N 3.117 118.766 115.700 -0.085 0.000 2.515 168 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 168 S C 1.600 176.163 174.600 -0.062 0.000 0.987 168 S CA 0.605 58.766 58.200 -0.065 0.000 0.936 168 S CB -0.098 63.082 63.200 -0.035 0.000 0.766 168 S HN 0.632 nan 8.310 nan 0.000 0.528 169 K N 2.651 123.012 120.400 -0.065 0.000 2.155 169 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 169 K C 0.966 177.528 176.600 -0.062 0.000 1.052 169 K CA 1.774 58.028 56.287 -0.054 0.000 0.948 169 K CB -0.098 32.372 32.500 -0.049 0.000 0.728 169 K HN 0.481 nan 8.250 nan 0.000 0.448 170 D N -1.888 118.462 120.400 -0.082 0.000 2.523 170 D HA 0.073 4.713 4.640 -0.000 0.000 0.269 170 D C -0.474 175.752 176.300 -0.122 0.000 1.374 170 D CA 0.098 54.047 54.000 -0.085 0.000 0.820 170 D CB 0.262 41.022 40.800 -0.066 0.000 1.211 170 D HN 0.081 nan 8.370 nan 0.000 0.502 171 S N -0.558 115.051 115.700 -0.152 0.000 3.586 171 S HA -0.162 4.308 4.470 -0.000 0.000 0.309 171 S C 0.549 175.001 174.600 -0.248 0.000 1.195 171 S CA 1.137 59.213 58.200 -0.207 0.000 0.895 171 S CB -2.537 60.538 63.200 -0.208 0.000 0.983 171 S HN 0.905 nan 8.310 nan 0.000 0.563 172 T N -1.519 112.892 114.554 -0.238 0.000 2.923 172 T HA 0.780 5.130 4.350 -0.000 0.000 0.281 172 T C -0.380 174.025 174.700 -0.492 0.000 0.995 172 T CA -0.655 61.320 62.100 -0.209 0.000 0.985 172 T CB 1.124 69.930 68.868 -0.103 0.000 1.114 172 T HN 0.159 nan 8.240 nan 0.000 0.548 173 Y N -0.705 119.396 120.300 -0.332 0.000 2.549 173 Y HA 0.683 5.233 4.550 -0.000 0.000 0.339 173 Y C 0.468 175.881 175.900 -0.811 0.000 1.053 173 Y CA -0.758 57.037 58.100 -0.508 0.000 1.105 173 Y CB 2.671 40.778 38.460 -0.588 0.000 1.258 173 Y HN 0.817 nan 8.280 nan 0.000 0.478 174 S N 2.339 117.912 115.700 -0.211 0.000 2.627 174 S HA 0.719 5.189 4.470 -0.000 0.000 0.283 174 S C -1.397 173.375 174.600 0.287 0.000 1.127 174 S CA -0.951 57.256 58.200 0.011 0.000 0.863 174 S CB 2.166 65.399 63.200 0.054 0.000 1.121 174 S HN 0.653 nan 8.310 nan 0.000 0.479 175 M N 1.697 121.533 119.600 0.394 0.000 2.433 175 M HA 0.620 5.100 4.480 -0.000 0.000 0.290 175 M C -1.629 174.748 176.300 0.128 0.000 1.173 175 M CA -0.302 55.105 55.300 0.178 0.000 0.905 175 M CB 2.106 34.806 32.600 0.166 0.000 1.692 175 M HN 0.621 nan 8.290 nan 0.000 0.462 176 S N 1.964 117.655 115.700 -0.015 0.000 2.482 176 S HA 0.693 5.163 4.470 -0.000 0.000 0.303 176 S C -1.335 173.198 174.600 -0.112 0.000 1.091 176 S CA -0.443 57.776 58.200 0.032 0.000 1.057 176 S CB 1.727 65.001 63.200 0.122 0.000 1.031 176 S HN 0.728 nan 8.310 nan 0.000 0.485 177 S N 2.960 118.638 115.700 -0.036 0.000 2.502 177 S HA 0.702 5.171 4.470 -0.000 0.000 0.304 177 S C -1.035 173.677 174.600 0.186 0.000 1.097 177 S CA -0.397 57.858 58.200 0.093 0.000 1.045 177 S CB 1.189 64.536 63.200 0.244 0.000 1.019 177 S HN 0.734 nan 8.310 nan 0.000 0.481 178 T N 4.944 119.522 114.554 0.040 0.000 2.812 178 T HA 0.464 4.814 4.350 -0.000 0.000 0.282 178 T C -1.031 173.476 174.700 -0.320 0.000 0.990 178 T CA -0.431 61.607 62.100 -0.103 0.000 0.960 178 T CB 1.143 69.941 68.868 -0.118 0.000 0.948 178 T HN 0.541 nan 8.240 nan 0.000 0.438 179 L N 3.848 124.674 121.223 -0.660 0.000 2.265 179 L HA 0.608 4.948 4.340 -0.000 0.000 0.289 179 L C -0.354 176.261 176.870 -0.424 0.000 1.033 179 L CA 0.205 54.581 54.840 -0.773 0.000 0.814 179 L CB 0.984 42.181 42.059 -1.436 0.000 1.203 179 L HN 0.569 nan 8.230 nan 0.000 0.423 180 T N 6.630 121.022 114.554 -0.270 0.000 2.779 180 T HA 0.657 5.007 4.350 -0.000 0.000 0.280 180 T C -0.257 174.372 174.700 -0.118 0.000 0.987 180 T CA -0.302 61.692 62.100 -0.177 0.000 0.966 180 T CB 0.793 69.582 68.868 -0.131 0.000 0.933 180 T HN 0.469 nan 8.240 nan 0.000 0.442 181 L N 1.950 123.124 121.223 -0.081 0.000 2.279 181 L HA 0.654 4.994 4.340 -0.000 0.000 0.262 181 L C 0.963 177.838 176.870 0.009 0.000 1.019 181 L CA -1.384 53.452 54.840 -0.007 0.000 0.823 181 L CB 1.791 43.898 42.059 0.080 0.000 1.358 181 L HN 0.620 nan 8.230 nan 0.000 0.432 182 T N -3.059 111.520 114.554 0.041 0.000 2.860 182 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 182 T C 0.882 175.631 174.700 0.081 0.000 1.045 182 T CA -0.512 61.613 62.100 0.042 0.000 1.071 182 T CB 1.246 70.140 68.868 0.043 0.000 0.985 182 T HN 0.714 nan 8.240 nan 0.000 0.537 183 K N 0.626 121.063 120.400 0.061 0.000 2.103 183 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 183 K C 1.194 177.882 176.600 0.147 0.000 1.048 183 K CA 1.945 58.295 56.287 0.105 0.000 0.930 183 K CB -0.419 32.120 32.500 0.064 0.000 0.716 183 K HN 0.648 nan 8.250 nan 0.000 0.444 184 D N 0.605 121.063 120.400 0.096 0.000 2.144 184 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 184 D C 1.804 178.163 176.300 0.098 0.000 0.978 184 D CA 1.033 55.081 54.000 0.080 0.000 0.833 184 D CB -0.022 40.807 40.800 0.049 0.000 0.961 184 D HN 0.470 nan 8.370 nan 0.000 0.470 185 E N -0.792 119.487 120.200 0.132 0.000 2.158 185 E HA -0.178 4.172 4.350 -0.000 0.000 0.191 185 E C 1.970 178.740 176.600 0.284 0.000 0.982 185 E CA 0.243 56.753 56.400 0.184 0.000 0.823 185 E CB -0.076 29.736 29.700 0.186 0.000 0.766 185 E HN 0.272 nan 8.360 nan 0.000 0.468 186 Y N 1.878 122.278 120.300 0.166 0.000 2.128 186 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 186 Y C 1.911 177.944 175.900 0.221 0.000 1.154 186 Y CA 1.892 60.119 58.100 0.211 0.000 1.149 186 Y CB 0.066 38.556 38.460 0.051 0.000 0.976 186 Y HN 0.024 nan 8.280 nan 0.000 0.505 187 E N 0.271 120.519 120.200 0.081 0.000 2.347 187 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 187 E C 2.163 178.714 176.600 -0.081 0.000 1.008 187 E CA 0.828 57.208 56.400 -0.033 0.000 0.852 187 E CB -0.246 29.494 29.700 0.066 0.000 0.783 187 E HN 0.579 nan 8.360 nan 0.000 0.505 188 R N 0.117 120.567 120.500 -0.083 0.000 2.119 188 R HA -0.050 4.290 4.340 -0.000 0.000 0.222 188 R C 0.878 176.952 176.300 -0.377 0.000 1.088 188 R CA 0.745 56.709 56.100 -0.225 0.000 0.984 188 R CB 0.221 30.351 30.300 -0.283 0.000 0.884 188 R HN 0.101 nan 8.270 nan 0.000 0.447 189 H N -0.908 118.111 119.070 -0.085 0.000 2.559 189 H HA 0.206 4.761 4.556 -0.000 0.000 0.343 189 H C -0.050 175.163 175.328 -0.192 0.000 1.209 189 H CA -0.354 55.600 56.048 -0.158 0.000 1.287 189 H CB 1.880 31.506 29.762 -0.228 0.000 1.650 189 H HN 0.161 nan 8.280 nan 0.000 0.567 190 N N -0.524 118.105 118.700 -0.119 0.000 2.606 190 N HA -0.037 4.703 4.740 -0.000 0.000 0.208 190 N C -0.247 175.162 175.510 -0.168 0.000 1.046 190 N CA 0.053 53.043 53.050 -0.100 0.000 0.891 190 N CB 0.604 39.046 38.487 -0.075 0.000 1.344 190 N HN 0.455 nan 8.380 nan 0.000 0.437 191 S N -0.415 115.068 115.700 -0.363 0.000 2.503 191 S HA 0.552 5.022 4.470 -0.000 0.000 0.301 191 S C -1.427 172.755 174.600 -0.698 0.000 1.087 191 S CA -0.701 57.275 58.200 -0.374 0.000 1.042 191 S CB 1.120 64.194 63.200 -0.210 0.000 1.043 191 S HN 0.112 nan 8.310 nan 0.000 0.489 192 Y N 0.405 120.416 120.300 -0.481 0.000 2.391 192 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 192 Y C 0.209 175.968 175.900 -0.235 0.000 0.965 192 Y CA -0.579 57.298 58.100 -0.372 0.000 1.067 192 Y CB 2.752 40.867 38.460 -0.575 0.000 1.199 192 Y HN 0.758 nan 8.280 nan 0.000 0.450 193 T N 2.260 116.863 114.554 0.081 0.000 2.916 193 T HA 0.350 4.700 4.350 -0.000 0.000 0.298 193 T C -1.442 173.174 174.700 -0.140 0.000 1.031 193 T CA -0.588 61.500 62.100 -0.020 0.000 0.993 193 T CB 1.282 70.114 68.868 -0.061 0.000 1.045 193 T HN 0.747 nan 8.240 nan 0.000 0.454 194 c N 4.062 122.455 118.600 -0.345 0.000 2.322 194 c HA 0.633 5.203 4.570 -0.000 0.000 0.324 194 c C -0.506 173.357 174.090 -0.378 0.000 1.284 194 c CA -0.455 55.457 56.329 -0.695 0.000 1.606 194 c CB -0.460 41.516 42.510 -0.890 0.000 2.251 194 c HN 0.921 nan 8.230 nan 0.000 0.502 195 E N 4.444 124.441 120.200 -0.338 0.000 2.165 195 E HA 0.583 4.933 4.350 -0.000 0.000 0.266 195 E C -0.695 175.791 176.600 -0.190 0.000 0.889 195 E CA -0.375 55.904 56.400 -0.202 0.000 0.756 195 E CB 1.855 31.474 29.700 -0.134 0.000 1.131 195 E HN 0.805 nan 8.360 nan 0.000 0.411 196 A N 2.564 125.296 122.820 -0.148 0.000 2.276 196 A HA 0.530 4.849 4.320 -0.000 0.000 0.316 196 A C -0.011 177.524 177.584 -0.081 0.000 1.229 196 A CA -0.644 51.315 52.037 -0.130 0.000 0.851 196 A CB 0.660 19.577 19.000 -0.138 0.000 1.165 196 A HN 0.589 nan 8.150 nan 0.000 0.513 197 T N 0.366 114.882 114.554 -0.064 0.000 2.792 197 T HA 0.648 4.998 4.350 -0.000 0.000 0.280 197 T C -0.665 174.037 174.700 0.004 0.000 0.990 197 T CA -0.479 61.604 62.100 -0.028 0.000 0.960 197 T CB 0.974 69.823 68.868 -0.033 0.000 0.939 197 T HN 0.754 nan 8.240 nan 0.000 0.439 198 H N 2.190 121.201 119.070 -0.098 0.000 2.930 198 H HA 0.295 4.851 4.556 -0.000 0.000 0.371 198 H C 0.672 175.970 175.328 -0.050 0.000 1.169 198 H CA -0.809 55.176 56.048 -0.104 0.000 1.157 198 H CB 2.364 32.045 29.762 -0.135 0.000 1.789 198 H HN 0.752 nan 8.280 nan 0.000 0.547 199 K N 0.833 120.852 120.400 -0.636 0.000 2.360 199 K HA -0.111 4.209 4.320 -0.000 0.000 0.201 199 K C 1.312 177.819 176.600 -0.155 0.000 1.046 199 K CA 2.091 58.179 56.287 -0.331 0.000 0.945 199 K CB -0.284 32.008 32.500 -0.347 0.000 0.750 199 K HN 0.526 nan 8.250 nan 0.000 0.464 200 T N -2.816 111.712 114.554 -0.044 0.000 2.929 200 T HA -0.075 4.275 4.350 -0.000 0.000 0.271 200 T C 0.854 175.598 174.700 0.074 0.000 1.085 200 T CA 0.668 62.839 62.100 0.119 0.000 1.125 200 T CB -0.201 68.837 68.868 0.283 0.000 0.874 200 T HN 0.252 nan 8.240 nan 0.000 0.494 201 S N -0.819 114.910 115.700 0.049 0.000 2.550 201 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 201 S C 0.818 175.421 174.600 0.005 0.000 1.145 201 S CA -0.008 58.209 58.200 0.027 0.000 0.852 201 S CB 1.592 64.814 63.200 0.036 0.000 1.119 201 S HN 0.208 nan 8.310 nan 0.000 0.465 202 T N 1.393 115.946 114.554 -0.001 0.000 2.951 202 T HA 0.104 4.454 4.350 -0.000 0.000 0.268 202 T C 0.740 175.435 174.700 -0.009 0.000 1.073 202 T CA 1.407 63.501 62.100 -0.009 0.000 1.134 202 T CB -0.555 68.308 68.868 -0.008 0.000 0.884 202 T HN 0.897 nan 8.240 nan 0.000 0.479 203 S N 2.564 118.262 115.700 -0.004 0.000 2.462 203 S HA 0.661 5.131 4.470 -0.000 0.000 0.294 203 S C -2.796 171.797 174.600 -0.010 0.000 1.144 203 S CA -1.551 56.644 58.200 -0.008 0.000 1.088 203 S CB 1.472 64.668 63.200 -0.006 0.000 1.009 203 S HN 0.238 nan 8.310 nan 0.000 0.484 204 P HA 0.316 nan 4.420 nan 0.000 0.272 204 P C -0.691 176.590 177.300 -0.031 0.000 1.230 204 P CA -0.525 62.557 63.100 -0.030 0.000 0.788 204 P CB 0.379 32.052 31.700 -0.046 0.000 0.949 205 I N 1.039 121.585 120.570 -0.040 0.000 2.312 205 I HA 0.158 4.328 4.170 -0.000 0.000 0.291 205 I C -0.036 176.041 176.117 -0.066 0.000 1.031 205 I CA -0.638 60.637 61.300 -0.042 0.000 1.293 205 I CB 0.973 38.951 38.000 -0.036 0.000 1.403 205 I HN -0.044 nan 8.210 nan 0.000 0.484 206 V N 7.298 127.178 119.914 -0.058 0.000 2.357 206 V HA 0.417 4.537 4.120 -0.000 0.000 0.284 206 V C 0.014 176.072 176.094 -0.060 0.000 1.018 206 V CA -0.769 61.489 62.300 -0.071 0.000 0.841 206 V CB 1.243 33.033 31.823 -0.055 0.000 0.991 206 V HN 0.537 nan 8.190 nan 0.000 0.437 207 K N 2.961 123.314 120.400 -0.078 0.000 2.270 207 K HA 0.792 5.112 4.320 -0.000 0.000 0.255 207 K C -0.746 175.843 176.600 -0.019 0.000 0.936 207 K CA -0.396 55.864 56.287 -0.045 0.000 0.809 207 K CB 2.343 34.810 32.500 -0.055 0.000 1.131 207 K HN 0.671 nan 8.250 nan 0.000 0.427 208 S N 1.396 117.117 115.700 0.035 0.000 2.651 208 S HA 0.783 5.253 4.470 -0.000 0.000 0.279 208 S C -1.107 173.609 174.600 0.193 0.000 1.148 208 S CA -0.873 57.361 58.200 0.057 0.000 0.837 208 S CB 1.198 64.390 63.200 -0.013 0.000 1.138 208 S HN 0.541 nan 8.310 nan 0.000 0.478 209 F N -0.760 119.251 119.950 0.102 0.000 2.662 209 F HA 0.702 5.229 4.527 -0.000 0.000 0.312 209 F C -1.326 174.570 175.800 0.159 0.000 1.113 209 F CA -1.028 57.036 58.000 0.106 0.000 0.951 209 F CB 0.959 40.017 39.000 0.097 0.000 1.344 209 F HN 0.316 nan 8.300 nan 0.000 0.462 210 N N 1.772 120.639 118.700 0.277 0.000 2.421 210 N HA 0.292 5.032 4.740 -0.000 0.000 0.285 210 N C -0.919 174.834 175.510 0.405 0.000 1.027 210 N CA -0.688 52.478 53.050 0.193 0.000 0.918 210 N CB 2.086 40.644 38.487 0.118 0.000 1.152 210 N HN 0.769 nan 8.380 nan 0.000 0.485 211 R N 1.869 122.582 120.500 0.356 0.000 2.640 211 R HA -0.068 4.272 4.340 -0.000 0.000 0.270 211 R C 0.669 177.107 176.300 0.230 0.000 1.024 211 R CA 0.421 56.750 56.100 0.383 0.000 1.085 211 R CB 0.080 30.458 30.300 0.131 0.000 0.963 211 R HN 0.742 nan 8.270 nan 0.000 0.426 212 N N 1.195 120.023 118.700 0.213 0.000 2.828 212 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 212 N C -1.303 174.273 175.510 0.111 0.000 1.044 212 N CA 1.417 54.544 53.050 0.129 0.000 0.851 212 N CB -0.210 38.331 38.487 0.091 0.000 1.136 212 N HN 0.737 nan 8.380 nan 0.000 0.572 213 E N 0.556 120.840 120.200 0.140 0.000 2.207 213 E HA 0.276 4.626 4.350 -0.000 0.000 0.270 213 E C 0.132 176.790 176.600 0.098 0.000 0.927 213 E CA -0.649 55.816 56.400 0.108 0.000 0.799 213 E CB 2.248 32.016 29.700 0.113 0.000 1.172 213 E HN 0.290 nan 8.360 nan 0.000 0.404 214 C N 0.000 119.338 119.300 0.063 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.043 59.018 0.041 0.000 1.963 214 C CB 0.000 27.758 27.740 0.030 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568