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 3ii6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MERKISRIHL VSEPSITHFL QVSWEKTLES GFVITLTDGH SAWTGTVSES DATA SEQUENCE EISQEADDME MEKGKYVGEL RKALLSXXXX XDVYTFNFSK ESCYFFFEKN DATA SEQUENCE LKDVSFRLGS FNLEKVENPA EVIRELICYC LDTTAENQAK NEHLQKENER DATA SEQUENCE LLRDWNDVQG RFEKCVSAKE ALETDLYKRF ILVLNEKKTK IRSLHNKLLN DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.158 176.300 -0.237 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 2 E N 2.425 122.357 120.200 -0.447 0.000 2.359 2 E HA 0.708 5.064 4.350 0.009 0.000 0.255 2 E C -0.173 175.874 176.600 -0.922 0.000 1.191 2 E CA -0.507 55.463 56.400 -0.717 0.000 0.952 2 E CB 2.197 31.261 29.700 -1.061 0.000 1.152 2 E HN 0.598 nan 8.360 nan 0.000 0.496 3 R N 0.107 120.006 120.500 -1.002 0.000 2.828 3 R HA 0.263 4.609 4.340 0.009 0.000 0.280 3 R C -1.960 174.009 176.300 -0.552 0.000 1.020 3 R CA -0.573 55.070 56.100 -0.761 0.000 0.855 3 R CB 1.393 31.373 30.300 -0.534 0.000 1.278 3 R HN 0.536 nan 8.270 nan 0.000 0.495 4 K N 2.945 123.161 120.400 -0.308 0.000 2.570 4 K HA 0.410 4.736 4.320 0.009 0.000 0.256 4 K C -1.876 174.650 176.600 -0.123 0.000 0.939 4 K CA -0.653 55.548 56.287 -0.142 0.000 0.833 4 K CB 1.574 34.105 32.500 0.051 0.000 1.318 4 K HN 0.480 nan 8.250 nan 0.000 0.433 5 I N 1.890 122.386 120.570 -0.124 0.000 2.562 5 I HA 0.473 4.649 4.170 0.009 0.000 0.301 5 I C -0.608 175.491 176.117 -0.030 0.000 1.003 5 I CA -0.802 60.436 61.300 -0.103 0.000 1.127 5 I CB 2.239 40.149 38.000 -0.151 0.000 1.304 5 I HN 0.620 nan 8.210 nan 0.000 0.446 6 S N 4.144 119.845 115.700 0.001 0.000 2.616 6 S HA 0.284 4.759 4.470 0.009 0.000 0.276 6 S C -0.771 173.877 174.600 0.080 0.000 1.159 6 S CA -0.785 57.428 58.200 0.022 0.000 1.000 6 S CB 0.891 64.061 63.200 -0.051 0.000 1.117 6 S HN 0.655 nan 8.310 nan 0.000 0.464 7 R N 5.308 125.902 120.500 0.156 0.000 2.491 7 R HA 0.641 4.987 4.340 0.009 0.000 0.283 7 R C 0.041 176.296 176.300 -0.074 0.000 1.072 7 R CA -0.148 56.022 56.100 0.116 0.000 1.048 7 R CB 0.234 30.658 30.300 0.206 0.000 0.983 7 R HN 0.705 nan 8.270 nan 0.000 0.450 8 I N -0.934 119.496 120.570 -0.233 0.000 3.264 8 I HA 0.516 4.691 4.170 0.009 0.000 0.315 8 I C -1.074 174.885 176.117 -0.264 0.000 1.154 8 I CA -1.269 59.911 61.300 -0.199 0.000 0.962 8 I CB 2.530 40.275 38.000 -0.424 0.000 1.265 8 I HN 0.648 nan 8.210 nan 0.000 0.463 9 H N 1.129 120.192 119.070 -0.011 0.000 2.797 9 H HA 0.699 5.260 4.556 0.009 0.000 0.362 9 H C -1.220 174.109 175.328 0.002 0.000 1.183 9 H CA -0.675 55.373 56.048 0.001 0.000 1.197 9 H CB 2.753 32.538 29.762 0.039 0.000 1.835 9 H HN 0.397 nan 8.280 nan 0.000 0.567 10 L N 0.361 121.626 121.223 0.070 0.000 2.319 10 L HA 0.242 4.587 4.340 0.009 0.000 0.267 10 L C 1.328 178.226 176.870 0.047 0.000 1.011 10 L CA -0.690 54.160 54.840 0.017 0.000 0.818 10 L CB 2.109 44.098 42.059 -0.116 0.000 1.316 10 L HN 0.345 nan 8.230 nan 0.000 0.432 11 V N -0.917 119.005 119.914 0.013 0.000 2.591 11 V HA -0.165 3.961 4.120 0.009 0.000 0.249 11 V C 2.182 178.290 176.094 0.023 0.000 1.053 11 V CA 1.632 63.946 62.300 0.022 0.000 1.068 11 V CB -0.561 31.275 31.823 0.022 0.000 0.689 11 V HN 0.997 nan 8.190 nan 0.000 0.462 12 S N 1.009 116.712 115.700 0.005 0.000 2.402 12 S HA -0.209 4.266 4.470 0.009 0.000 0.233 12 S C 0.722 175.340 174.600 0.030 0.000 1.030 12 S CA 1.405 59.614 58.200 0.014 0.000 1.003 12 S CB -0.313 62.885 63.200 -0.004 0.000 0.813 12 S HN 0.768 nan 8.310 nan 0.000 0.477 13 E N 1.113 121.334 120.200 0.035 0.000 2.580 13 E HA 0.274 4.629 4.350 0.009 0.000 0.248 13 E C -2.261 174.401 176.600 0.102 0.000 1.018 13 E CA -1.719 54.723 56.400 0.071 0.000 0.775 13 E CB 1.899 31.660 29.700 0.102 0.000 1.378 13 E HN 0.168 nan 8.360 nan 0.000 0.401 14 P HA -0.108 nan 4.420 nan 0.000 0.219 14 P C 0.617 177.996 177.300 0.133 0.000 1.150 14 P CA 0.927 64.078 63.100 0.086 0.000 0.814 14 P CB 0.398 32.119 31.700 0.035 0.000 0.787 15 S N -0.861 114.911 115.700 0.121 0.000 2.605 15 S HA 0.206 4.682 4.470 0.009 0.000 0.217 15 S C 1.027 175.711 174.600 0.140 0.000 0.958 15 S CA 0.047 58.314 58.200 0.111 0.000 0.919 15 S CB -0.078 63.163 63.200 0.069 0.000 0.780 15 S HN 0.067 nan 8.310 nan 0.000 0.507 16 I N 0.576 121.253 120.570 0.178 0.000 3.466 16 I HA 0.330 4.506 4.170 0.009 0.000 0.311 16 I C -0.748 175.311 176.117 -0.097 0.000 1.155 16 I CA -0.710 60.636 61.300 0.077 0.000 0.959 16 I CB 2.348 40.370 38.000 0.038 0.000 1.332 16 I HN -0.072 nan 8.210 nan 0.000 0.483 17 T N 0.331 114.746 114.554 -0.231 0.000 2.823 17 T HA 0.587 4.942 4.350 0.009 0.000 0.279 17 T C -0.809 173.477 174.700 -0.690 0.000 0.998 17 T CA -0.543 61.248 62.100 -0.514 0.000 0.994 17 T CB 1.503 70.111 68.868 -0.433 0.000 0.960 17 T HN 0.394 nan 8.240 nan 0.000 0.448 18 H N 0.271 118.808 119.070 -0.888 0.000 2.812 18 H HA 0.740 5.302 4.556 0.009 0.000 0.355 18 H C -1.236 173.367 175.328 -1.208 0.000 1.207 18 H CA -0.892 54.663 56.048 -0.822 0.000 1.217 18 H CB 1.212 30.715 29.762 -0.432 0.000 1.874 18 H HN 0.536 nan 8.280 nan 0.000 0.581 19 F N 0.873 120.812 119.950 -0.018 0.000 2.557 19 F HA 0.351 4.884 4.527 0.009 0.000 0.316 19 F C -0.969 174.739 175.800 -0.153 0.000 1.141 19 F CA -0.659 57.282 58.000 -0.098 0.000 0.922 19 F CB 1.133 40.078 39.000 -0.092 0.000 1.194 19 F HN 0.143 nan 8.300 nan 0.000 0.443 20 L N 3.158 124.328 121.223 -0.087 0.000 2.334 20 L HA 0.634 4.979 4.340 0.009 0.000 0.275 20 L C -0.697 176.094 176.870 -0.131 0.000 1.036 20 L CA -0.226 54.489 54.840 -0.209 0.000 0.807 20 L CB 1.738 43.568 42.059 -0.381 0.000 1.231 20 L HN 0.770 nan 8.230 nan 0.000 0.438 21 Q N 3.640 123.351 119.800 -0.148 0.000 2.275 21 Q HA 0.594 4.940 4.340 0.009 0.000 0.266 21 Q C -2.144 173.794 176.000 -0.104 0.000 1.002 21 Q CA -0.758 54.970 55.803 -0.125 0.000 0.761 21 Q CB 1.876 30.536 28.738 -0.129 0.000 1.255 21 Q HN 0.486 nan 8.270 nan 0.000 0.446 22 V N 2.866 122.746 119.914 -0.056 0.000 2.370 22 V HA 0.621 4.746 4.120 0.009 0.000 0.283 22 V C -0.148 176.032 176.094 0.144 0.000 1.023 22 V CA -0.586 61.744 62.300 0.049 0.000 0.857 22 V CB 1.061 32.880 31.823 -0.006 0.000 0.985 22 V HN 0.814 nan 8.190 nan 0.000 0.443 23 S N 4.536 120.344 115.700 0.180 0.000 2.503 23 S HA 0.901 5.376 4.470 0.009 0.000 0.301 23 S C -1.074 173.745 174.600 0.365 0.000 1.087 23 S CA -0.668 57.575 58.200 0.073 0.000 1.042 23 S CB 1.759 64.911 63.200 -0.080 0.000 1.043 23 S HN 1.058 nan 8.310 nan 0.000 0.489 24 W N 0.754 122.063 121.300 0.014 0.000 3.018 24 W HA 0.712 5.378 4.660 0.011 0.000 0.352 24 W C -1.178 175.364 176.519 0.038 0.000 1.230 24 W CA -0.747 56.637 57.345 0.065 0.000 1.162 24 W CB 0.869 30.370 29.460 0.068 0.000 1.483 24 W HN 0.570 nan 8.180 nan 0.000 0.584 25 E N 2.262 122.648 120.200 0.309 0.000 2.102 25 E HA 0.187 4.543 4.350 0.009 0.000 0.263 25 E C 0.329 177.055 176.600 0.210 0.000 0.894 25 E CA -0.197 56.293 56.400 0.150 0.000 0.746 25 E CB 0.832 30.601 29.700 0.115 0.000 1.129 25 E HN 0.675 nan 8.360 nan 0.000 0.416 26 K N 0.931 121.415 120.400 0.140 0.000 3.557 26 K HA -0.222 4.104 4.320 0.009 0.000 0.292 26 K C 0.197 176.943 176.600 0.245 0.000 1.167 26 K CA 2.034 58.415 56.287 0.156 0.000 1.048 26 K CB -1.283 31.286 32.500 0.116 0.000 1.368 26 K HN 0.741 nan 8.250 nan 0.000 0.425 27 T N -3.463 111.306 114.554 0.359 0.000 2.786 27 T HA 0.359 4.715 4.350 0.009 0.000 0.316 27 T C 0.442 175.241 174.700 0.164 0.000 1.503 27 T CA -0.834 61.446 62.100 0.300 0.000 1.019 27 T CB 1.324 70.263 68.868 0.118 0.000 1.415 27 T HN -0.039 nan 8.240 nan 0.000 0.496 28 L N 0.435 121.425 121.223 -0.388 0.000 2.456 28 L HA 0.055 4.401 4.340 0.009 0.000 0.224 28 L C 2.194 178.993 176.870 -0.118 0.000 1.148 28 L CA 1.550 56.019 54.840 -0.619 0.000 0.825 28 L CB -0.329 41.243 42.059 -0.811 0.000 0.937 28 L HN 0.897 nan 8.230 nan 0.000 0.450 29 E N -0.557 119.631 120.200 -0.019 0.000 2.190 29 E HA -0.152 4.203 4.350 0.009 0.000 0.191 29 E C 2.131 178.795 176.600 0.105 0.000 0.978 29 E CA 0.940 57.373 56.400 0.054 0.000 0.839 29 E CB 0.299 30.024 29.700 0.042 0.000 0.787 29 E HN 0.509 nan 8.360 nan 0.000 0.473 30 S N -0.099 115.677 115.700 0.126 0.000 2.440 30 S HA -0.032 4.444 4.470 0.009 0.000 0.240 30 S C 1.082 175.771 174.600 0.149 0.000 1.014 30 S CA 1.092 59.372 58.200 0.134 0.000 0.980 30 S CB -0.456 62.833 63.200 0.147 0.000 0.775 30 S HN 0.494 nan 8.310 nan 0.000 0.499 31 G N 0.353 109.278 108.800 0.209 0.000 2.610 31 G HA2 0.252 4.217 3.960 0.009 0.000 0.304 31 G HA3 0.252 4.217 3.960 0.009 0.000 0.304 31 G C -0.680 174.454 174.900 0.389 0.000 1.309 31 G CA -0.391 44.861 45.100 0.253 0.000 0.906 31 G HN 1.693 nan 8.290 nan 0.000 0.521 32 F N -3.468 116.551 119.950 0.114 0.000 2.769 32 F HA 0.663 5.194 4.527 0.008 0.000 0.313 32 F C -0.710 175.136 175.800 0.076 0.000 1.146 32 F CA -1.330 56.752 58.000 0.137 0.000 0.934 32 F CB 0.696 39.795 39.000 0.166 0.000 1.283 32 F HN 0.772 nan 8.300 nan 0.000 0.443 33 V N 3.927 123.996 119.914 0.258 0.000 2.539 33 V HA 0.604 4.730 4.120 0.009 0.000 0.292 33 V C -0.372 175.839 176.094 0.194 0.000 1.045 33 V CA -0.705 61.652 62.300 0.096 0.000 0.945 33 V CB 1.578 33.425 31.823 0.040 0.000 0.993 33 V HN 0.759 nan 8.190 nan 0.000 0.464 34 I N 3.270 123.838 120.570 -0.004 0.000 2.619 34 I HA 0.636 4.812 4.170 0.009 0.000 0.292 34 I C -0.851 175.147 176.117 -0.199 0.000 1.100 34 I CA 0.110 61.355 61.300 -0.091 0.000 1.043 34 I CB 2.378 40.248 38.000 -0.216 0.000 1.239 34 I HN 0.690 nan 8.210 nan 0.000 0.420 35 T N 7.816 122.253 114.554 -0.195 0.000 2.912 35 T HA 0.629 4.985 4.350 0.009 0.000 0.299 35 T C -1.081 173.502 174.700 -0.196 0.000 1.052 35 T CA -0.444 61.561 62.100 -0.159 0.000 0.996 35 T CB 2.173 70.979 68.868 -0.102 0.000 1.070 35 T HN 0.558 nan 8.240 nan 0.000 0.465 36 L N 1.925 123.064 121.223 -0.140 0.000 2.422 36 L HA 0.936 5.282 4.340 0.009 0.000 0.264 36 L C -0.801 176.205 176.870 0.226 0.000 0.984 36 L CA 0.021 54.788 54.840 -0.122 0.000 0.819 36 L CB 2.563 44.329 42.059 -0.489 0.000 1.330 36 L HN 0.711 nan 8.230 nan 0.000 0.410 37 T N 0.558 115.253 114.554 0.235 0.000 2.889 37 T HA 0.426 4.782 4.350 0.009 0.000 0.315 37 T C -0.710 174.101 174.700 0.184 0.000 1.291 37 T CA 0.032 62.330 62.100 0.329 0.000 1.028 37 T CB 1.236 70.180 68.868 0.127 0.000 1.235 37 T HN 0.807 nan 8.240 nan 0.000 0.491 38 D N 1.037 121.532 120.400 0.158 0.000 2.349 38 D HA 0.295 4.941 4.640 0.009 0.000 0.214 38 D C 1.542 177.796 176.300 -0.077 0.000 1.063 38 D CA 0.736 54.573 54.000 -0.271 0.000 0.847 38 D CB -0.038 40.704 40.800 -0.096 0.000 0.933 38 D HN 1.135 nan 8.370 nan 0.000 0.513 39 G N -0.218 108.633 108.800 0.084 0.000 2.194 39 G HA2 -0.321 3.645 3.960 0.009 0.000 0.236 39 G HA3 -0.321 3.645 3.960 0.009 0.000 0.236 39 G C 0.764 175.716 174.900 0.087 0.000 0.987 39 G CA 0.429 45.594 45.100 0.108 0.000 0.635 39 G HN 0.534 nan 8.290 nan 0.000 0.520 40 H N -0.039 119.018 119.070 -0.022 0.000 2.176 40 H HA 0.374 4.935 4.556 0.009 0.000 0.228 40 H C 0.821 176.068 175.328 -0.135 0.000 0.879 40 H CA 1.444 57.464 56.048 -0.048 0.000 1.027 40 H CB 0.844 30.600 29.762 -0.009 0.000 1.356 40 H HN 0.452 nan 8.280 nan 0.000 0.425 41 S N 0.197 115.787 115.700 -0.183 0.000 2.607 41 S HA 0.711 5.187 4.470 0.009 0.000 0.303 41 S C -0.574 173.429 174.600 -0.995 0.000 1.086 41 S CA -0.549 57.291 58.200 -0.600 0.000 0.995 41 S CB 2.369 65.212 63.200 -0.595 0.000 1.084 41 S HN 0.480 nan 8.310 nan 0.000 0.507 42 A N 2.107 124.317 122.820 -1.017 0.000 2.322 42 A HA 0.579 4.905 4.320 0.009 0.000 0.327 42 A C -0.932 176.217 177.584 -0.726 0.000 1.394 42 A CA -0.655 50.981 52.037 -0.668 0.000 0.921 42 A CB 0.072 18.842 19.000 -0.383 0.000 1.153 42 A HN 0.717 nan 8.150 nan 0.000 0.523 43 W N 2.102 123.351 121.300 -0.086 0.000 2.600 43 W HA 0.553 5.218 4.660 0.009 0.000 0.325 43 W C -0.611 175.816 176.519 -0.153 0.000 1.034 43 W CA -0.384 56.896 57.345 -0.109 0.000 1.226 43 W CB 2.233 31.547 29.460 -0.243 0.000 1.379 43 W HN 0.570 nan 8.180 nan 0.000 0.466 44 T N 0.955 115.574 114.554 0.108 0.000 2.865 44 T HA 0.836 5.191 4.350 0.009 0.000 0.294 44 T C -0.466 174.239 174.700 0.009 0.000 1.119 44 T CA -0.778 61.324 62.100 0.004 0.000 1.007 44 T CB 2.597 71.458 68.868 -0.011 0.000 1.225 44 T HN 0.580 nan 8.240 nan 0.000 0.515 45 G N 0.518 109.286 108.800 -0.054 0.000 2.617 45 G HA2 0.482 4.448 3.960 0.009 0.000 0.305 45 G HA3 0.482 4.448 3.960 0.009 0.000 0.305 45 G C -1.120 173.702 174.900 -0.130 0.000 1.436 45 G CA -0.593 44.468 45.100 -0.064 0.000 1.036 45 G HN 0.647 nan 8.290 nan 0.000 0.589 46 T N 1.790 116.294 114.554 -0.083 0.000 2.874 46 T HA 0.467 4.822 4.350 0.009 0.000 0.321 46 T C 0.242 174.858 174.700 -0.139 0.000 1.075 46 T CA -0.396 61.631 62.100 -0.121 0.000 0.966 46 T CB 1.051 69.888 68.868 -0.052 0.000 1.001 46 T HN 1.162 nan 8.240 nan 0.000 0.476 47 V N 1.938 121.659 119.914 -0.322 0.000 2.250 47 V HA 0.606 4.731 4.120 0.009 0.000 0.268 47 V C 0.579 176.527 176.094 -0.242 0.000 1.043 47 V CA -0.939 61.207 62.300 -0.256 0.000 0.814 47 V CB -0.086 31.650 31.823 -0.145 0.000 1.072 47 V HN 0.797 nan 8.190 nan 0.000 0.451 48 S N 2.325 117.978 115.700 -0.077 0.000 2.590 48 S HA 0.508 4.984 4.470 0.009 0.000 0.282 48 S C 0.336 174.968 174.600 0.053 0.000 1.136 48 S CA -0.259 57.940 58.200 -0.003 0.000 1.030 48 S CB 1.039 64.246 63.200 0.012 0.000 1.195 48 S HN 0.788 nan 8.310 nan 0.000 0.506 49 E N 0.014 120.253 120.200 0.065 0.000 1.802 49 E HA 0.422 4.778 4.350 0.009 0.000 0.265 49 E C 0.136 176.768 176.600 0.054 0.000 1.168 49 E CA 0.256 56.698 56.400 0.070 0.000 1.033 49 E CB -0.428 29.315 29.700 0.071 0.000 1.095 49 E HN 0.656 nan 8.360 nan 0.000 0.436 50 S N 2.881 118.613 115.700 0.053 0.000 1.574 50 S HA -0.107 4.368 4.470 0.009 0.000 0.114 50 S C 0.410 175.032 174.600 0.038 0.000 0.516 50 S CA 0.415 58.639 58.200 0.040 0.000 1.633 50 S CB -0.742 62.478 63.200 0.033 0.000 0.859 50 S HN 0.531 nan 8.310 nan 0.000 0.309 51 E N 0.724 120.951 120.200 0.045 0.000 2.490 51 E HA 0.440 4.795 4.350 0.009 0.000 0.209 51 E C 1.475 178.116 176.600 0.069 0.000 0.971 51 E CA 0.183 56.611 56.400 0.046 0.000 0.988 51 E CB 0.088 29.814 29.700 0.044 0.000 1.029 51 E HN 0.479 nan 8.360 nan 0.000 0.496 52 I N 2.088 122.714 120.570 0.092 0.000 2.099 52 I HA -0.289 3.886 4.170 0.009 0.000 0.239 52 I C 1.835 178.023 176.117 0.118 0.000 1.066 52 I CA 1.910 63.295 61.300 0.143 0.000 1.324 52 I CB 0.072 38.165 38.000 0.155 0.000 1.037 52 I HN 0.176 nan 8.210 nan 0.000 0.401 53 S N -0.794 114.955 115.700 0.081 0.000 2.593 53 S HA -0.045 4.431 4.470 0.009 0.000 0.217 53 S C 1.521 176.134 174.600 0.022 0.000 0.966 53 S CA 0.215 58.449 58.200 0.056 0.000 0.914 53 S CB 0.158 63.389 63.200 0.053 0.000 0.776 53 S HN 0.506 nan 8.310 nan 0.000 0.523 54 Q N 1.503 121.313 119.800 0.016 0.000 2.424 54 Q HA 0.152 4.497 4.340 0.009 0.000 0.204 54 Q C 1.659 177.632 176.000 -0.045 0.000 0.933 54 Q CA 0.795 56.593 55.803 -0.008 0.000 0.929 54 Q CB -0.182 28.558 28.738 0.004 0.000 1.037 54 Q HN 0.381 nan 8.270 nan 0.000 0.511 55 E N 0.197 120.361 120.200 -0.061 0.000 2.047 55 E HA -0.034 4.322 4.350 0.009 0.000 0.191 55 E C 1.376 177.812 176.600 -0.273 0.000 0.987 55 E CA 1.336 57.625 56.400 -0.185 0.000 0.799 55 E CB -0.334 29.239 29.700 -0.210 0.000 0.752 55 E HN 0.434 nan 8.360 nan 0.000 0.449 56 A N 0.830 123.538 122.820 -0.187 0.000 2.235 56 A HA -0.081 4.244 4.320 0.009 0.000 0.208 56 A C 1.495 179.026 177.584 -0.089 0.000 1.172 56 A CA 0.875 52.826 52.037 -0.142 0.000 0.786 56 A CB 0.010 18.992 19.000 -0.031 0.000 0.804 56 A HN 0.010 nan 8.150 nan 0.000 0.479 57 D N -0.603 119.746 120.400 -0.084 0.000 2.615 57 D HA -0.065 4.581 4.640 0.009 0.000 0.259 57 D C 1.363 177.623 176.300 -0.067 0.000 0.999 57 D CA 1.061 55.026 54.000 -0.057 0.000 0.938 57 D CB 0.008 40.787 40.800 -0.036 0.000 1.121 57 D HN 0.428 nan 8.370 nan 0.000 0.487 58 D N -0.407 119.946 120.400 -0.080 0.000 2.350 58 D HA -0.121 4.524 4.640 0.009 0.000 0.216 58 D C 1.438 177.674 176.300 -0.107 0.000 0.968 58 D CA 0.794 54.745 54.000 -0.082 0.000 0.894 58 D CB 0.078 40.834 40.800 -0.073 0.000 0.909 58 D HN 0.019 nan 8.370 nan 0.000 0.520 59 M N -0.398 119.120 119.600 -0.137 0.000 2.333 59 M HA 0.264 4.750 4.480 0.009 0.000 0.257 59 M C 0.397 176.633 176.300 -0.107 0.000 1.078 59 M CA -0.035 55.179 55.300 -0.143 0.000 1.005 59 M CB -0.214 32.260 32.600 -0.210 0.000 1.444 59 M HN -0.029 nan 8.290 nan 0.000 0.496 60 E N -1.048 119.101 120.200 -0.085 0.000 3.170 60 E HA -0.242 4.113 4.350 0.009 0.000 0.284 60 E C -0.243 176.329 176.600 -0.046 0.000 0.967 60 E CA 0.566 56.931 56.400 -0.057 0.000 0.919 60 E CB -0.487 29.183 29.700 -0.051 0.000 1.469 60 E HN 0.249 nan 8.360 nan 0.000 0.444 61 M N 0.679 120.248 119.600 -0.051 0.000 2.654 61 M HA 0.244 4.730 4.480 0.009 0.000 0.310 61 M C -0.602 175.700 176.300 0.004 0.000 1.211 61 M CA -0.834 54.450 55.300 -0.025 0.000 0.947 61 M CB 1.293 33.875 32.600 -0.030 0.000 1.647 61 M HN -0.035 nan 8.290 nan 0.000 0.481 62 E N 2.100 122.315 120.200 0.025 0.000 2.905 62 E HA -0.160 4.196 4.350 0.009 0.000 0.240 62 E C 0.272 176.921 176.600 0.080 0.000 0.990 62 E CA 0.331 56.759 56.400 0.047 0.000 0.954 62 E CB -0.268 29.464 29.700 0.053 0.000 0.908 62 E HN 0.520 nan 8.360 nan 0.000 0.532 63 K N 2.208 122.657 120.400 0.081 0.000 2.318 63 K HA -0.246 4.079 4.320 0.009 0.000 0.204 63 K C 1.973 178.659 176.600 0.143 0.000 1.044 63 K CA 1.429 57.797 56.287 0.135 0.000 0.932 63 K CB -0.238 32.323 32.500 0.102 0.000 0.734 63 K HN 0.666 nan 8.250 nan 0.000 0.473 64 G N 2.010 110.868 108.800 0.097 0.000 2.511 64 G HA2 -0.295 3.670 3.960 0.009 0.000 0.216 64 G HA3 -0.295 3.670 3.960 0.009 0.000 0.216 64 G C 1.175 176.123 174.900 0.079 0.000 1.218 64 G CA 0.952 46.095 45.100 0.073 0.000 0.788 64 G HN 0.288 nan 8.290 nan 0.000 0.560 65 K N -0.703 119.759 120.400 0.103 0.000 2.493 65 K HA 0.179 4.505 4.320 0.009 0.000 0.207 65 K C 0.866 177.575 176.600 0.181 0.000 1.033 65 K CA -0.537 55.819 56.287 0.115 0.000 1.161 65 K CB 0.049 32.615 32.500 0.111 0.000 0.873 65 K HN 0.401 nan 8.250 nan 0.000 0.491 66 Y N 0.616 120.952 120.300 0.060 0.000 2.254 66 Y HA -0.032 4.521 4.550 0.006 0.000 0.274 66 Y C 2.077 178.012 175.900 0.058 0.000 1.093 66 Y CA 0.980 59.121 58.100 0.069 0.000 1.105 66 Y CB -0.562 37.931 38.460 0.055 0.000 1.041 66 Y HN -0.162 nan 8.280 nan 0.000 0.489 67 V N 0.815 120.742 119.914 0.022 0.000 2.251 67 V HA -0.459 3.667 4.120 0.009 0.000 0.259 67 V C 2.333 178.341 176.094 -0.142 0.000 1.078 67 V CA 2.554 64.807 62.300 -0.078 0.000 1.072 67 V CB -1.551 30.288 31.823 0.027 0.000 0.681 67 V HN 0.756 nan 8.190 nan 0.000 0.454 68 G N -2.214 106.551 108.800 -0.057 0.000 2.598 68 G HA2 -0.137 3.828 3.960 0.009 0.000 0.215 68 G HA3 -0.137 3.828 3.960 0.009 0.000 0.215 68 G C 1.452 176.329 174.900 -0.039 0.000 1.131 68 G CA 0.489 45.561 45.100 -0.047 0.000 0.785 68 G HN 0.501 nan 8.290 nan 0.000 0.539 69 E N -0.056 120.115 120.200 -0.048 0.000 2.166 69 E HA 0.156 4.512 4.350 0.009 0.000 0.192 69 E C 2.574 179.093 176.600 -0.135 0.000 0.967 69 E CA -0.113 56.292 56.400 0.009 0.000 0.840 69 E CB -0.023 29.732 29.700 0.092 0.000 0.795 69 E HN 0.345 nan 8.360 nan 0.000 0.470 70 L N 1.118 122.189 121.223 -0.255 0.000 1.973 70 L HA -0.172 4.174 4.340 0.009 0.000 0.208 70 L C 2.791 179.492 176.870 -0.282 0.000 1.073 70 L CA 1.738 56.410 54.840 -0.280 0.000 0.746 70 L CB -0.591 41.258 42.059 -0.350 0.000 0.891 70 L HN 0.139 nan 8.230 nan 0.000 0.433 71 R N 0.324 120.662 120.500 -0.270 0.000 2.185 71 R HA -0.238 4.107 4.340 0.009 0.000 0.247 71 R C 2.029 178.233 176.300 -0.159 0.000 1.159 71 R CA 1.648 57.601 56.100 -0.246 0.000 0.988 71 R CB -0.384 29.767 30.300 -0.249 0.000 0.871 71 R HN 0.342 nan 8.270 nan 0.000 0.458 72 K N 0.545 120.869 120.400 -0.128 0.000 2.021 72 K HA 0.043 4.369 4.320 0.009 0.000 0.205 72 K C 2.185 178.694 176.600 -0.152 0.000 1.047 72 K CA 1.144 57.409 56.287 -0.036 0.000 0.943 72 K CB -0.123 32.436 32.500 0.098 0.000 0.725 72 K HN 0.296 nan 8.250 nan 0.000 0.439 73 A N 0.607 123.072 122.820 -0.592 0.000 2.172 73 A HA -0.047 4.279 4.320 0.009 0.000 0.216 73 A C 1.717 179.047 177.584 -0.423 0.000 1.154 73 A CA 1.138 52.424 52.037 -1.252 0.000 0.701 73 A CB -0.141 17.868 19.000 -1.652 0.000 0.789 73 A HN 0.207 nan 8.150 nan 0.000 0.465 74 L N -2.233 118.832 121.223 -0.263 0.000 2.638 74 L HA 0.219 4.564 4.340 0.009 0.000 0.195 74 L C 0.887 177.673 176.870 -0.139 0.000 1.065 74 L CA 0.149 54.875 54.840 -0.189 0.000 0.859 74 L CB -0.039 41.878 42.059 -0.237 0.000 1.269 74 L HN 0.214 nan 8.230 nan 0.000 0.484 75 L N 0.400 121.546 121.223 -0.129 0.000 2.777 75 L HA 0.246 4.591 4.340 0.009 0.000 0.244 75 L C 0.053 176.912 176.870 -0.019 0.000 1.235 75 L CA -0.137 54.666 54.840 -0.062 0.000 1.062 75 L CB -0.844 41.186 42.059 -0.049 0.000 1.340 75 L HN 0.232 nan 8.230 nan 0.000 0.439 83 V N 1.671 121.515 119.914 -0.117 0.000 2.724 83 V HA 0.341 4.467 4.120 0.009 0.000 0.341 83 V C -0.617 175.176 176.094 -0.502 0.000 1.254 83 V CA -0.315 61.835 62.300 -0.250 0.000 1.261 83 V CB -0.342 31.311 31.823 -0.284 0.000 1.445 83 V HN 0.108 nan 8.190 nan 0.000 0.652 84 Y N -0.402 119.837 120.300 -0.102 0.000 2.730 84 Y HA 0.813 5.367 4.550 0.008 0.000 0.325 84 Y C 0.649 176.372 175.900 -0.295 0.000 1.132 84 Y CA -1.002 56.958 58.100 -0.233 0.000 1.206 84 Y CB 2.121 40.404 38.460 -0.295 0.000 1.390 84 Y HN 0.043 nan 8.280 nan 0.000 0.555 85 T N 1.476 115.807 114.554 -0.372 0.000 3.395 85 T HA 0.493 4.848 4.350 0.009 0.000 0.330 85 T C -1.873 172.544 174.700 -0.471 0.000 1.076 85 T CA -0.678 61.262 62.100 -0.266 0.000 1.070 85 T CB 0.013 68.816 68.868 -0.109 0.000 1.119 85 T HN 0.304 nan 8.240 nan 0.000 0.462 86 F N 3.281 123.187 119.950 -0.074 0.000 2.469 86 F HA 0.616 5.148 4.527 0.009 0.000 0.332 86 F C 0.850 176.383 175.800 -0.445 0.000 1.103 86 F CA -0.780 57.056 58.000 -0.272 0.000 0.979 86 F CB 1.698 40.661 39.000 -0.062 0.000 1.137 86 F HN 0.394 nan 8.300 nan 0.000 0.463 87 N N 2.524 120.768 118.700 -0.760 0.000 2.324 87 N HA 0.528 5.273 4.740 0.009 0.000 0.285 87 N C -2.025 173.063 175.510 -0.704 0.000 1.076 87 N CA -0.633 51.937 53.050 -0.800 0.000 0.864 87 N CB 2.982 40.685 38.487 -1.306 0.000 1.632 87 N HN 0.479 nan 8.380 nan 0.000 0.478 88 F N 0.781 120.535 119.950 -0.328 0.000 2.608 88 F HA 0.503 5.036 4.527 0.009 0.000 0.309 88 F C -1.385 174.375 175.800 -0.066 0.000 1.103 88 F CA -0.267 57.697 58.000 -0.060 0.000 0.954 88 F CB 2.025 41.085 39.000 0.101 0.000 1.267 88 F HN 0.253 nan 8.300 nan 0.000 0.444 89 S N 4.829 120.085 115.700 -0.741 0.000 2.532 89 S HA 0.341 4.817 4.470 0.009 0.000 0.299 89 S C 0.500 174.496 174.600 -1.006 0.000 1.105 89 S CA -0.828 56.970 58.200 -0.670 0.000 1.018 89 S CB 1.970 65.040 63.200 -0.215 0.000 1.021 89 S HN 0.767 nan 8.310 nan 0.000 0.483 90 K N 1.710 121.768 120.400 -0.570 0.000 2.147 90 K HA -0.156 4.169 4.320 0.009 0.000 0.205 90 K C 1.132 177.737 176.600 0.009 0.000 1.049 90 K CA 1.469 57.663 56.287 -0.154 0.000 0.936 90 K CB 0.026 32.642 32.500 0.192 0.000 0.722 90 K HN 0.483 nan 8.250 nan 0.000 0.446 91 E N 0.496 120.675 120.200 -0.035 0.000 2.046 91 E HA -0.134 4.221 4.350 0.009 0.000 0.190 91 E C 2.093 178.698 176.600 0.008 0.000 0.982 91 E CA 1.721 58.132 56.400 0.018 0.000 0.800 91 E CB -0.321 29.387 29.700 0.013 0.000 0.756 91 E HN 0.293 nan 8.360 nan 0.000 0.449 92 S N -1.136 114.538 115.700 -0.043 0.000 2.387 92 S HA 0.032 4.507 4.470 0.009 0.000 0.221 92 S C 1.533 176.149 174.600 0.027 0.000 1.041 92 S CA 0.459 58.658 58.200 -0.001 0.000 0.959 92 S CB 0.041 63.246 63.200 0.009 0.000 0.843 92 S HN 0.378 nan 8.310 nan 0.000 0.488 93 C N -1.538 117.686 119.300 -0.126 0.000 5.593 93 C HA -0.134 4.332 4.460 0.009 0.000 0.210 93 C C -0.004 175.082 174.990 0.160 0.000 1.133 93 C CA -0.152 58.830 59.018 -0.061 0.000 1.158 93 C CB -2.724 25.161 27.740 0.242 0.000 2.048 93 C HN 0.772 nan 8.230 nan 0.000 0.649 94 Y N 1.520 121.822 120.300 0.003 0.000 2.802 94 Y HA 0.378 4.933 4.550 0.009 0.000 0.333 94 Y C -0.143 175.952 175.900 0.325 0.000 1.244 94 Y CA 0.753 58.962 58.100 0.181 0.000 1.558 94 Y CB -0.047 38.492 38.460 0.132 0.000 1.233 94 Y HN 0.397 nan 8.280 nan 0.000 0.547 95 F N 9.636 129.630 119.950 0.073 0.000 2.460 95 F HA 0.488 5.020 4.527 0.008 0.000 0.341 95 F C -1.605 174.161 175.800 -0.057 0.000 1.130 95 F CA -1.150 56.953 58.000 0.172 0.000 0.962 95 F CB 0.444 39.776 39.000 0.554 0.000 1.171 95 F HN 0.312 nan 8.300 nan 0.000 0.436 96 F N 5.199 124.740 119.950 -0.682 0.000 2.577 96 F HA 0.891 5.423 4.527 0.008 0.000 0.318 96 F C -2.022 173.499 175.800 -0.464 0.000 1.065 96 F CA -1.765 55.850 58.000 -0.641 0.000 0.929 96 F CB 1.414 40.052 39.000 -0.604 0.000 1.237 96 F HN 0.272 nan 8.300 nan 0.000 0.468 97 F N -0.121 119.675 119.950 -0.257 0.000 2.601 97 F HA 0.725 5.257 4.527 0.008 0.000 0.309 97 F C -1.146 174.602 175.800 -0.087 0.000 1.089 97 F CA -1.318 56.481 58.000 -0.335 0.000 0.940 97 F CB 1.817 40.460 39.000 -0.596 0.000 1.273 97 F HN 0.772 nan 8.300 nan 0.000 0.450 98 E N 1.732 121.937 120.200 0.009 0.000 2.292 98 E HA 0.273 4.628 4.350 0.009 0.000 0.272 98 E C -1.801 174.780 176.600 -0.032 0.000 0.881 98 E CA -1.022 55.374 56.400 -0.006 0.000 0.754 98 E CB 2.526 32.223 29.700 -0.005 0.000 1.201 98 E HN 0.830 nan 8.360 nan 0.000 0.425 99 K N 3.375 123.706 120.400 -0.114 0.000 2.336 99 K HA 0.100 4.426 4.320 0.009 0.000 0.290 99 K C -0.603 175.709 176.600 -0.479 0.000 1.067 99 K CA -0.187 55.901 56.287 -0.332 0.000 0.962 99 K CB 0.166 32.415 32.500 -0.419 0.000 1.008 99 K HN 0.326 nan 8.250 nan 0.000 0.467 100 N N 5.658 124.127 118.700 -0.386 0.000 2.401 100 N HA 0.138 4.883 4.740 0.009 0.000 0.255 100 N C -0.391 174.948 175.510 -0.285 0.000 1.110 100 N CA -0.043 52.833 53.050 -0.289 0.000 0.949 100 N CB 0.670 39.036 38.487 -0.203 0.000 1.110 100 N HN 0.458 nan 8.380 nan 0.000 0.490 101 L N 0.717 121.793 121.223 -0.246 0.000 2.397 101 L HA 0.417 4.762 4.340 0.009 0.000 0.266 101 L C 1.045 177.847 176.870 -0.114 0.000 1.040 101 L CA -0.943 53.787 54.840 -0.183 0.000 0.800 101 L CB 0.831 42.791 42.059 -0.164 0.000 1.324 101 L HN 0.245 nan 8.230 nan 0.000 0.469 102 K N 0.974 121.324 120.400 -0.082 0.000 2.351 102 K HA -0.032 4.294 4.320 0.009 0.000 0.287 102 K C -0.499 176.078 176.600 -0.039 0.000 1.068 102 K CA 0.165 56.419 56.287 -0.055 0.000 0.998 102 K CB -0.024 32.451 32.500 -0.042 0.000 0.968 102 K HN 0.560 nan 8.250 nan 0.000 0.464 103 D N 0.309 120.686 120.400 -0.038 0.000 3.006 103 D HA -0.205 4.440 4.640 0.009 0.000 0.208 103 D C 0.348 176.639 176.300 -0.015 0.000 1.116 103 D CA 1.599 55.584 54.000 -0.025 0.000 0.998 103 D CB -1.204 39.586 40.800 -0.017 0.000 1.124 103 D HN 0.382 nan 8.370 nan 0.000 0.413 104 V N -4.582 115.323 119.914 -0.015 0.000 3.369 104 V HA 0.908 5.033 4.120 0.009 0.000 0.301 104 V C 0.454 176.532 176.094 -0.026 0.000 1.184 104 V CA -0.196 62.107 62.300 0.006 0.000 1.013 104 V CB 2.221 34.075 31.823 0.052 0.000 1.230 104 V HN 0.068 nan 8.190 nan 0.000 0.464 105 S N -0.277 115.422 115.700 -0.003 0.000 2.558 105 S HA 0.771 5.247 4.470 0.009 0.000 0.277 105 S C -1.453 173.177 174.600 0.050 0.000 1.143 105 S CA -0.355 57.805 58.200 -0.067 0.000 0.865 105 S CB 1.344 64.511 63.200 -0.056 0.000 1.102 105 S HN 1.788 nan 8.310 nan 0.000 0.454 106 F N 1.059 120.990 119.950 -0.031 0.000 2.831 106 F HA 0.881 5.413 4.527 0.009 0.000 0.318 106 F C -1.161 174.619 175.800 -0.033 0.000 1.174 106 F CA -1.227 56.753 58.000 -0.033 0.000 0.918 106 F CB 0.626 39.612 39.000 -0.024 0.000 1.364 106 F HN 0.536 nan 8.300 nan 0.000 0.475 107 R N 1.362 122.169 120.500 0.512 0.000 2.368 107 R HA 0.674 5.019 4.340 0.009 0.000 0.302 107 R C -0.848 175.620 176.300 0.279 0.000 1.002 107 R CA -0.478 55.761 56.100 0.231 0.000 0.929 107 R CB 1.172 31.501 30.300 0.047 0.000 1.073 107 R HN 0.916 nan 8.270 nan 0.000 0.464 108 L N 1.568 122.835 121.223 0.073 0.000 2.600 108 L HA 0.614 4.959 4.340 0.009 0.000 0.213 108 L C 0.311 177.082 176.870 -0.165 0.000 1.045 108 L CA 1.082 55.967 54.840 0.076 0.000 0.863 108 L CB 0.732 42.852 42.059 0.103 0.000 1.189 108 L HN 0.842 nan 8.230 nan 0.000 0.484 109 G N -1.444 106.928 108.800 -0.713 0.000 2.547 109 G HA2 0.482 4.448 3.960 0.009 0.000 0.291 109 G HA3 0.482 4.448 3.960 0.009 0.000 0.291 109 G C -1.538 172.692 174.900 -1.116 0.000 1.471 109 G CA 0.200 44.705 45.100 -0.992 0.000 0.798 109 G HN 0.223 nan 8.290 nan 0.000 0.504 110 S N -0.407 114.852 115.700 -0.734 0.000 2.317 110 S HA 0.435 4.910 4.470 0.009 0.000 0.208 110 S C -0.936 173.492 174.600 -0.286 0.000 0.849 110 S CA -0.875 57.011 58.200 -0.524 0.000 1.042 110 S CB -0.767 62.196 63.200 -0.395 0.000 1.316 110 S HN 1.051 nan 8.310 nan 0.000 0.386 111 F N 2.494 122.627 119.950 0.304 0.000 2.495 111 F HA 0.387 4.919 4.527 0.009 0.000 0.365 111 F C 1.144 177.150 175.800 0.343 0.000 1.090 111 F CA -0.884 57.307 58.000 0.318 0.000 1.235 111 F CB 0.434 39.631 39.000 0.327 0.000 1.119 111 F HN 0.479 nan 8.300 nan 0.000 0.562 112 N N 5.498 124.518 118.700 0.534 0.000 2.739 112 N HA 0.156 4.902 4.740 0.009 0.000 0.266 112 N C -0.076 175.674 175.510 0.401 0.000 1.168 112 N CA -0.111 53.234 53.050 0.493 0.000 1.055 112 N CB 0.390 39.098 38.487 0.367 0.000 1.393 112 N HN 0.525 nan 8.380 nan 0.000 0.514 113 L N 0.939 122.432 121.223 0.451 0.000 2.461 113 L HA 0.052 4.397 4.340 0.009 0.000 0.259 113 L C 0.707 177.757 176.870 0.301 0.000 1.248 113 L CA 0.535 55.588 54.840 0.355 0.000 0.823 113 L CB 0.235 42.544 42.059 0.417 0.000 1.111 113 L HN 0.343 nan 8.230 nan 0.000 0.516 114 E N 0.504 120.852 120.200 0.248 0.000 2.642 114 E HA 0.118 4.474 4.350 0.009 0.000 0.284 114 E C -1.021 175.699 176.600 0.201 0.000 1.039 114 E CA -0.442 56.087 56.400 0.215 0.000 0.777 114 E CB 1.354 31.141 29.700 0.145 0.000 1.473 114 E HN 0.368 nan 8.360 nan 0.000 0.388 115 K N 0.688 121.262 120.400 0.289 0.000 2.229 115 K HA 0.298 4.624 4.320 0.009 0.000 0.250 115 K C -0.164 176.462 176.600 0.044 0.000 1.016 115 K CA -0.197 56.209 56.287 0.199 0.000 0.866 115 K CB 0.574 33.207 32.500 0.222 0.000 1.028 115 K HN 0.109 nan 8.250 nan 0.000 0.514 116 V N 0.008 119.883 119.914 -0.064 0.000 3.164 116 V HA 0.162 4.287 4.120 0.009 0.000 0.313 116 V C 0.688 176.711 176.094 -0.118 0.000 1.188 116 V CA -0.869 61.388 62.300 -0.072 0.000 1.058 116 V CB 1.735 33.516 31.823 -0.069 0.000 1.110 116 V HN 0.888 nan 8.190 nan 0.000 0.453 117 E N 0.573 120.718 120.200 -0.092 0.000 2.340 117 E HA 0.103 4.458 4.350 0.009 0.000 0.194 117 E C 0.038 176.567 176.600 -0.118 0.000 0.996 117 E CA 0.313 56.656 56.400 -0.095 0.000 0.869 117 E CB 0.115 29.779 29.700 -0.059 0.000 0.835 117 E HN 0.709 nan 8.360 nan 0.000 0.493 118 N N 2.900 121.527 118.700 -0.122 0.000 2.546 118 N HA 0.168 4.913 4.740 0.009 0.000 0.238 118 N C -2.294 173.114 175.510 -0.170 0.000 0.984 118 N CA -1.328 51.643 53.050 -0.133 0.000 0.935 118 N CB 1.509 39.935 38.487 -0.102 0.000 1.122 118 N HN -0.129 nan 8.380 nan 0.000 0.510 119 P HA 0.034 nan 4.420 nan 0.000 0.241 119 P C 0.757 177.940 177.300 -0.195 0.000 1.191 119 P CA 0.419 63.364 63.100 -0.258 0.000 0.771 119 P CB 0.440 31.924 31.700 -0.360 0.000 0.929 120 A N 0.042 122.768 122.820 -0.157 0.000 1.938 120 A HA 0.010 4.336 4.320 0.009 0.000 0.207 120 A C 2.237 179.763 177.584 -0.096 0.000 1.292 120 A CA 0.582 52.547 52.037 -0.119 0.000 0.700 120 A CB -1.019 17.917 19.000 -0.107 0.000 0.947 120 A HN 0.095 nan 8.150 nan 0.000 0.476 121 E N -0.057 120.088 120.200 -0.091 0.000 2.284 121 E HA -0.163 4.192 4.350 0.009 0.000 0.200 121 E C 1.508 178.061 176.600 -0.078 0.000 1.008 121 E CA 1.590 57.944 56.400 -0.076 0.000 0.829 121 E CB -0.062 29.595 29.700 -0.072 0.000 0.744 121 E HN 0.340 nan 8.360 nan 0.000 0.491 122 V N -0.221 119.637 119.914 -0.093 0.000 2.575 122 V HA -0.083 4.042 4.120 0.009 0.000 0.242 122 V C 2.017 178.058 176.094 -0.088 0.000 1.045 122 V CA 0.959 63.203 62.300 -0.093 0.000 1.065 122 V CB -0.126 31.631 31.823 -0.110 0.000 0.717 122 V HN 0.249 nan 8.190 nan 0.000 0.467 123 I N -0.133 120.383 120.570 -0.090 0.000 2.394 123 I HA -0.173 4.003 4.170 0.009 0.000 0.251 123 I C 2.638 178.708 176.117 -0.079 0.000 1.136 123 I CA 1.340 62.589 61.300 -0.085 0.000 1.425 123 I CB -0.300 37.652 38.000 -0.080 0.000 1.079 123 I HN 0.174 nan 8.210 nan 0.000 0.425 124 R N 0.511 120.968 120.500 -0.071 0.000 2.070 124 R HA -0.200 4.145 4.340 0.009 0.000 0.233 124 R C 2.173 178.443 176.300 -0.050 0.000 1.137 124 R CA 1.580 57.644 56.100 -0.059 0.000 0.945 124 R CB -0.292 29.975 30.300 -0.055 0.000 0.845 124 R HN 0.210 nan 8.270 nan 0.000 0.430 125 E N 0.268 120.438 120.200 -0.051 0.000 2.333 125 E HA -0.159 4.196 4.350 0.009 0.000 0.198 125 E C 1.638 178.227 176.600 -0.019 0.000 1.007 125 E CA 0.721 57.100 56.400 -0.035 0.000 0.845 125 E CB 0.131 29.799 29.700 -0.053 0.000 0.766 125 E HN 0.265 nan 8.360 nan 0.000 0.507 126 L N -0.938 120.256 121.223 -0.048 0.000 2.388 126 L HA 0.158 4.504 4.340 0.009 0.000 0.209 126 L C 1.733 178.576 176.870 -0.045 0.000 1.061 126 L CA 0.381 55.186 54.840 -0.059 0.000 0.834 126 L CB 0.102 42.091 42.059 -0.117 0.000 1.029 126 L HN 0.061 nan 8.230 nan 0.000 0.473 127 I N -0.264 120.264 120.570 -0.071 0.000 2.226 127 I HA -0.331 3.844 4.170 0.009 0.000 0.245 127 I C 2.570 178.664 176.117 -0.038 0.000 1.100 127 I CA 1.148 62.405 61.300 -0.072 0.000 1.374 127 I CB -0.496 37.456 38.000 -0.081 0.000 1.057 127 I HN 0.400 nan 8.210 nan 0.000 0.413 128 C N -0.112 119.175 119.300 -0.022 0.000 2.413 128 C HA -0.255 4.210 4.460 0.009 0.000 0.277 128 C C 2.789 177.768 174.990 -0.019 0.000 1.228 128 C CA 0.972 59.977 59.018 -0.022 0.000 1.731 128 C CB -0.982 26.751 27.740 -0.012 0.000 2.042 128 C HN 0.531 nan 8.230 nan 0.000 0.468 129 Y N 0.898 121.144 120.300 -0.090 0.000 2.069 129 Y HA -0.356 4.199 4.550 0.009 0.000 0.278 129 Y C 2.647 178.493 175.900 -0.090 0.000 1.175 129 Y CA 2.001 60.046 58.100 -0.092 0.000 1.134 129 Y CB -0.866 37.533 38.460 -0.102 0.000 0.965 129 Y HN 0.413 nan 8.280 nan 0.000 0.498 130 C N 0.204 119.503 119.300 -0.001 0.000 2.388 130 C HA -0.244 4.222 4.460 0.009 0.000 0.277 130 C C 2.806 177.710 174.990 -0.143 0.000 1.210 130 C CA 1.509 60.481 59.018 -0.077 0.000 1.743 130 C CB -1.587 26.128 27.740 -0.042 0.000 2.047 130 C HN 0.628 nan 8.230 nan 0.000 0.458 131 L N 0.659 121.816 121.223 -0.110 0.000 2.042 131 L HA -0.178 4.168 4.340 0.009 0.000 0.210 131 L C 2.251 179.043 176.870 -0.130 0.000 1.076 131 L CA 1.632 56.410 54.840 -0.103 0.000 0.749 131 L CB -0.905 41.108 42.059 -0.077 0.000 0.893 131 L HN 0.323 nan 8.230 nan 0.000 0.432 132 D N -0.488 119.815 120.400 -0.162 0.000 2.097 132 D HA -0.133 4.512 4.640 0.009 0.000 0.197 132 D C 2.261 178.430 176.300 -0.218 0.000 0.984 132 D CA 1.705 55.602 54.000 -0.173 0.000 0.826 132 D CB -0.265 40.424 40.800 -0.186 0.000 0.973 132 D HN 0.235 nan 8.370 nan 0.000 0.460 133 T N -0.661 113.695 114.554 -0.329 0.000 2.812 133 T HA -0.137 4.218 4.350 0.009 0.000 0.264 133 T C 2.014 176.587 174.700 -0.211 0.000 1.042 133 T CA 1.707 63.600 62.100 -0.345 0.000 1.140 133 T CB -0.528 67.994 68.868 -0.577 0.000 0.870 133 T HN 0.188 nan 8.240 nan 0.000 0.445 134 T N 1.532 115.980 114.554 -0.177 0.000 2.746 134 T HA -0.028 4.328 4.350 0.009 0.000 0.267 134 T C 2.178 176.816 174.700 -0.103 0.000 1.039 134 T CA 1.511 63.539 62.100 -0.119 0.000 1.142 134 T CB -0.506 68.306 68.868 -0.093 0.000 0.866 134 T HN 0.343 nan 8.240 nan 0.000 0.444 135 A N 0.621 123.378 122.820 -0.105 0.000 1.968 135 A HA 0.034 4.360 4.320 0.009 0.000 0.217 135 A C 2.241 179.769 177.584 -0.094 0.000 1.169 135 A CA 1.696 53.681 52.037 -0.086 0.000 0.638 135 A CB -0.692 18.261 19.000 -0.078 0.000 0.812 135 A HN 0.742 nan 8.150 nan 0.000 0.446 136 E N 0.130 120.261 120.200 -0.114 0.000 2.077 136 E HA -0.217 4.138 4.350 0.009 0.000 0.193 136 E C 1.511 178.039 176.600 -0.120 0.000 0.989 136 E CA 1.298 57.626 56.400 -0.120 0.000 0.800 136 E CB -0.130 29.491 29.700 -0.132 0.000 0.746 136 E HN 0.553 nan 8.360 nan 0.000 0.452 137 N N 0.501 119.135 118.700 -0.109 0.000 2.270 137 N HA -0.118 4.628 4.740 0.009 0.000 0.181 137 N C 1.806 177.267 175.510 -0.083 0.000 1.016 137 N CA 0.847 53.840 53.050 -0.094 0.000 0.870 137 N CB -0.082 38.357 38.487 -0.081 0.000 0.979 137 N HN 0.345 nan 8.380 nan 0.000 0.431 138 Q N 0.606 120.361 119.800 -0.075 0.000 2.084 138 Q HA -0.010 4.335 4.340 0.009 0.000 0.202 138 Q C 2.098 178.066 176.000 -0.053 0.000 0.978 138 Q CA 1.374 57.145 55.803 -0.053 0.000 0.844 138 Q CB -0.214 28.499 28.738 -0.043 0.000 0.898 138 Q HN 0.326 nan 8.270 nan 0.000 0.426 139 A N 2.110 124.877 122.820 -0.089 0.000 1.865 139 A HA -0.242 4.083 4.320 0.009 0.000 0.217 139 A C 2.062 179.438 177.584 -0.347 0.000 1.191 139 A CA 1.780 53.724 52.037 -0.155 0.000 0.623 139 A CB -0.433 18.452 19.000 -0.191 0.000 0.826 139 A HN 0.213 nan 8.150 nan 0.000 0.444 140 K N -0.580 119.636 120.400 -0.306 0.000 2.057 140 K HA -0.149 4.177 4.320 0.009 0.000 0.207 140 K C 1.803 178.338 176.600 -0.108 0.000 1.049 140 K CA 1.482 57.604 56.287 -0.274 0.000 0.931 140 K CB -0.261 32.138 32.500 -0.168 0.000 0.714 140 K HN 0.404 nan 8.250 nan 0.000 0.440 141 N N 1.204 119.868 118.700 -0.059 0.000 2.166 141 N HA -0.142 4.604 4.740 0.009 0.000 0.186 141 N C 1.462 176.994 175.510 0.037 0.000 1.019 141 N CA 1.154 54.197 53.050 -0.010 0.000 0.856 141 N CB -0.078 38.398 38.487 -0.018 0.000 0.993 141 N HN 0.337 nan 8.380 nan 0.000 0.426 142 E N -0.278 119.969 120.200 0.078 0.000 2.072 142 E HA -0.158 4.198 4.350 0.009 0.000 0.191 142 E C 1.554 178.281 176.600 0.212 0.000 0.985 142 E CA 0.993 57.480 56.400 0.144 0.000 0.801 142 E CB -0.211 29.592 29.700 0.172 0.000 0.750 142 E HN 0.498 nan 8.360 nan 0.000 0.452 143 H N 0.771 119.832 119.070 -0.014 0.000 2.326 143 H HA -0.038 4.523 4.556 0.009 0.000 0.301 143 H C 2.188 177.510 175.328 -0.010 0.000 1.081 143 H CA 0.900 56.941 56.048 -0.012 0.000 1.334 143 H CB -0.490 29.265 29.762 -0.013 0.000 1.385 143 H HN 0.059 nan 8.280 nan 0.000 0.504 144 L N 0.149 121.450 121.223 0.130 0.000 2.127 144 L HA -0.213 4.133 4.340 0.009 0.000 0.211 144 L C 2.447 179.343 176.870 0.043 0.000 1.089 144 L CA 1.339 56.215 54.840 0.060 0.000 0.757 144 L CB -0.244 41.831 42.059 0.026 0.000 0.899 144 L HN 0.258 nan 8.230 nan 0.000 0.434 145 Q N 0.057 119.884 119.800 0.045 0.000 2.187 145 Q HA -0.135 4.211 4.340 0.009 0.000 0.199 145 Q C 2.001 178.012 176.000 0.017 0.000 0.957 145 Q CA 1.342 57.159 55.803 0.024 0.000 0.857 145 Q CB 0.171 28.921 28.738 0.020 0.000 0.929 145 Q HN 0.110 nan 8.270 nan 0.000 0.453 146 K N 0.454 120.865 120.400 0.018 0.000 2.167 146 K HA -0.019 4.306 4.320 0.009 0.000 0.203 146 K C 1.899 178.503 176.600 0.005 0.000 1.052 146 K CA 1.105 57.393 56.287 0.003 0.000 0.956 146 K CB -0.106 32.381 32.500 -0.022 0.000 0.735 146 K HN 0.379 nan 8.250 nan 0.000 0.451 147 E N 0.889 121.099 120.200 0.016 0.000 2.085 147 E HA -0.152 4.203 4.350 0.009 0.000 0.194 147 E C 1.590 178.200 176.600 0.017 0.000 0.994 147 E CA 1.201 57.612 56.400 0.018 0.000 0.801 147 E CB -0.024 29.694 29.700 0.029 0.000 0.743 147 E HN 0.239 nan 8.360 nan 0.000 0.453 148 N N 0.600 119.308 118.700 0.013 0.000 2.207 148 N HA -0.098 4.647 4.740 0.009 0.000 0.182 148 N C 1.411 176.927 175.510 0.009 0.000 1.020 148 N CA 0.844 53.898 53.050 0.006 0.000 0.858 148 N CB -0.086 38.399 38.487 -0.003 0.000 0.991 148 N HN 0.223 nan 8.380 nan 0.000 0.427 149 E N 0.601 120.808 120.200 0.010 0.000 2.130 149 E HA -0.194 4.162 4.350 0.009 0.000 0.196 149 E C 1.992 178.609 176.600 0.028 0.000 0.998 149 E CA 0.875 57.285 56.400 0.017 0.000 0.806 149 E CB 0.020 29.727 29.700 0.013 0.000 0.738 149 E HN 0.303 nan 8.360 nan 0.000 0.459 150 R N 0.918 121.433 120.500 0.024 0.000 2.057 150 R HA -0.092 4.253 4.340 0.009 0.000 0.229 150 R C 2.372 178.703 176.300 0.051 0.000 1.136 150 R CA 0.841 56.960 56.100 0.031 0.000 0.952 150 R CB -0.219 30.093 30.300 0.021 0.000 0.848 150 R HN 0.138 nan 8.270 nan 0.000 0.430 151 L N 0.959 122.213 121.223 0.051 0.000 2.021 151 L HA -0.273 4.073 4.340 0.009 0.000 0.215 151 L C 2.594 179.535 176.870 0.118 0.000 1.074 151 L CA 1.203 56.089 54.840 0.075 0.000 0.760 151 L CB -0.674 41.412 42.059 0.046 0.000 0.889 151 L HN 0.303 nan 8.230 nan 0.000 0.433 152 L N -0.118 121.152 121.223 0.080 0.000 2.046 152 L HA -0.214 4.132 4.340 0.009 0.000 0.208 152 L C 2.741 179.715 176.870 0.173 0.000 1.077 152 L CA 1.655 56.563 54.840 0.113 0.000 0.747 152 L CB -0.622 41.460 42.059 0.038 0.000 0.896 152 L HN 0.107 nan 8.230 nan 0.000 0.432 153 R N -0.510 120.059 120.500 0.114 0.000 2.082 153 R HA -0.192 4.154 4.340 0.009 0.000 0.234 153 R C 1.958 178.331 176.300 0.123 0.000 1.136 153 R CA 2.042 58.204 56.100 0.103 0.000 0.935 153 R CB -0.405 29.933 30.300 0.064 0.000 0.842 153 R HN 0.408 nan 8.270 nan 0.000 0.430 154 D N -0.789 119.680 120.400 0.115 0.000 2.190 154 D HA -0.221 4.424 4.640 0.009 0.000 0.200 154 D C 1.402 177.774 176.300 0.120 0.000 0.992 154 D CA 1.035 55.094 54.000 0.097 0.000 0.854 154 D CB -0.361 40.493 40.800 0.090 0.000 0.936 154 D HN 0.423 nan 8.370 nan 0.000 0.462 155 W N 1.438 122.749 121.300 0.018 0.000 2.436 155 W HA -0.044 4.622 4.660 0.009 0.000 0.284 155 W C 1.863 178.403 176.519 0.034 0.000 1.225 155 W CA 0.758 58.118 57.345 0.026 0.000 1.271 155 W CB -0.042 29.433 29.460 0.025 0.000 1.114 155 W HN -0.157 nan 8.180 nan 0.000 0.559 156 N N 0.335 119.190 118.700 0.258 0.000 2.290 156 N HA -0.114 4.632 4.740 0.009 0.000 0.179 156 N C 1.003 176.501 175.510 -0.020 0.000 1.016 156 N CA 1.758 54.907 53.050 0.166 0.000 0.871 156 N CB -0.500 38.116 38.487 0.215 0.000 0.987 156 N HN 0.206 nan 8.380 nan 0.000 0.431 157 D N -0.152 120.245 120.400 -0.005 0.000 2.097 157 D HA -0.077 4.568 4.640 0.009 0.000 0.195 157 D C 1.971 178.222 176.300 -0.082 0.000 0.989 157 D CA 0.791 54.773 54.000 -0.031 0.000 0.827 157 D CB 0.195 40.990 40.800 -0.010 0.000 0.966 157 D HN -0.057 nan 8.370 nan 0.000 0.456 158 V N 0.569 120.402 119.914 -0.135 0.000 2.343 158 V HA -0.258 3.868 4.120 0.009 0.000 0.247 158 V C 2.377 178.355 176.094 -0.193 0.000 1.051 158 V CA 1.553 63.752 62.300 -0.168 0.000 1.036 158 V CB -0.588 31.108 31.823 -0.212 0.000 0.654 158 V HN 0.278 nan 8.190 nan 0.000 0.451 159 Q N 0.280 119.856 119.800 -0.374 0.000 2.096 159 Q HA -0.208 4.138 4.340 0.009 0.000 0.204 159 Q C 2.226 178.145 176.000 -0.135 0.000 0.982 159 Q CA 2.168 57.756 55.803 -0.358 0.000 0.850 159 Q CB -0.401 27.938 28.738 -0.665 0.000 0.901 159 Q HN 0.677 nan 8.270 nan 0.000 0.422 160 G N -0.030 108.713 108.800 -0.095 0.000 2.430 160 G HA2 -0.174 3.792 3.960 0.009 0.000 0.216 160 G HA3 -0.174 3.792 3.960 0.009 0.000 0.216 160 G C 1.386 176.277 174.900 -0.015 0.000 1.146 160 G CA 0.218 45.291 45.100 -0.044 0.000 0.793 160 G HN 0.257 nan 8.290 nan 0.000 0.537 161 R N -0.787 119.708 120.500 -0.008 0.000 2.115 161 R HA 0.186 4.531 4.340 0.009 0.000 0.226 161 R C 2.171 178.524 176.300 0.089 0.000 1.100 161 R CA 0.500 56.611 56.100 0.018 0.000 0.980 161 R CB -0.392 29.902 30.300 -0.010 0.000 0.875 161 R HN 0.442 nan 8.270 nan 0.000 0.445 162 F N 1.898 121.785 119.950 -0.105 0.000 2.146 162 F HA -0.199 4.334 4.527 0.009 0.000 0.298 162 F C 1.846 177.601 175.800 -0.075 0.000 1.096 162 F CA 1.132 59.075 58.000 -0.095 0.000 1.275 162 F CB 0.232 39.153 39.000 -0.131 0.000 1.008 162 F HN 0.064 nan 8.300 nan 0.000 0.480 163 E N 0.561 120.756 120.200 -0.009 0.000 2.070 163 E HA -0.286 4.069 4.350 0.009 0.000 0.197 163 E C 1.921 178.505 176.600 -0.027 0.000 1.004 163 E CA 1.810 58.157 56.400 -0.088 0.000 0.805 163 E CB -0.121 29.532 29.700 -0.078 0.000 0.744 163 E HN 0.408 nan 8.360 nan 0.000 0.451 164 K N 0.080 120.486 120.400 0.010 0.000 2.148 164 K HA -0.111 4.214 4.320 0.009 0.000 0.204 164 K C 2.327 178.947 176.600 0.033 0.000 1.050 164 K CA 1.137 57.432 56.287 0.013 0.000 0.942 164 K CB -0.262 32.246 32.500 0.012 0.000 0.724 164 K HN 0.223 nan 8.250 nan 0.000 0.446 165 C N 0.219 119.565 119.300 0.076 0.000 2.446 165 C HA 0.024 4.489 4.460 0.009 0.000 0.279 165 C C 2.331 177.375 174.990 0.090 0.000 1.366 165 C CA 0.093 59.168 59.018 0.095 0.000 1.763 165 C CB -0.542 27.286 27.740 0.146 0.000 1.929 165 C HN 0.192 nan 8.230 nan 0.000 0.509 166 V N 0.916 120.871 119.914 0.068 0.000 2.346 166 V HA -0.096 4.029 4.120 0.009 0.000 0.244 166 V C 2.785 178.876 176.094 -0.004 0.000 1.037 166 V CA 2.336 64.643 62.300 0.011 0.000 1.029 166 V CB -0.974 30.790 31.823 -0.099 0.000 0.663 166 V HN 0.580 nan 8.190 nan 0.000 0.454 167 S N 0.622 116.313 115.700 -0.014 0.000 2.374 167 S HA -0.267 4.208 4.470 0.009 0.000 0.227 167 S C 2.202 176.806 174.600 0.007 0.000 1.037 167 S CA 1.700 59.895 58.200 -0.008 0.000 1.024 167 S CB -0.567 62.626 63.200 -0.011 0.000 0.861 167 S HN 0.658 nan 8.310 nan 0.000 0.456 168 A N 1.628 124.457 122.820 0.015 0.000 1.933 168 A HA -0.125 4.200 4.320 0.009 0.000 0.218 168 A C 2.069 179.667 177.584 0.023 0.000 1.175 168 A CA 1.596 53.644 52.037 0.019 0.000 0.628 168 A CB -0.437 18.575 19.000 0.020 0.000 0.814 168 A HN 0.375 nan 8.150 nan 0.000 0.444 169 K N 0.138 120.556 120.400 0.029 0.000 2.062 169 K HA -0.135 4.190 4.320 0.009 0.000 0.205 169 K C 1.772 178.392 176.600 0.033 0.000 1.051 169 K CA 1.684 57.992 56.287 0.034 0.000 0.941 169 K CB -0.270 32.255 32.500 0.043 0.000 0.719 169 K HN 0.616 nan 8.250 nan 0.000 0.440 170 E N 0.204 120.417 120.200 0.021 0.000 2.038 170 E HA -0.182 4.174 4.350 0.009 0.000 0.195 170 E C 2.000 178.616 176.600 0.026 0.000 1.000 170 E CA 1.402 57.812 56.400 0.017 0.000 0.803 170 E CB -0.156 29.545 29.700 0.001 0.000 0.750 170 E HN 0.436 nan 8.360 nan 0.000 0.448 171 A N 1.327 124.161 122.820 0.023 0.000 1.902 171 A HA -0.169 4.156 4.320 0.009 0.000 0.217 171 A C 2.167 179.774 177.584 0.038 0.000 1.181 171 A CA 0.953 53.006 52.037 0.026 0.000 0.623 171 A CB -0.596 18.415 19.000 0.019 0.000 0.818 171 A HN 0.255 nan 8.150 nan 0.000 0.443 172 L N -0.074 121.171 121.223 0.037 0.000 2.056 172 L HA -0.185 4.160 4.340 0.009 0.000 0.207 172 L C 2.572 179.479 176.870 0.061 0.000 1.078 172 L CA 2.265 57.127 54.840 0.038 0.000 0.749 172 L CB -0.653 41.423 42.059 0.028 0.000 0.901 172 L HN 0.620 nan 8.230 nan 0.000 0.433 173 E N -1.036 119.216 120.200 0.086 0.000 2.031 173 E HA -0.200 4.156 4.350 0.009 0.000 0.193 173 E C 1.897 178.633 176.600 0.228 0.000 0.994 173 E CA 1.681 58.187 56.400 0.175 0.000 0.800 173 E CB -0.488 29.337 29.700 0.209 0.000 0.752 173 E HN 0.402 nan 8.360 nan 0.000 0.447 174 T N 1.648 116.287 114.554 0.141 0.000 2.635 174 T HA -0.235 4.120 4.350 0.009 0.000 0.267 174 T C 1.663 176.440 174.700 0.127 0.000 1.040 174 T CA 1.839 64.013 62.100 0.123 0.000 1.156 174 T CB -0.502 68.405 68.868 0.065 0.000 0.863 174 T HN 0.275 nan 8.240 nan 0.000 0.430 175 D N 0.887 121.340 120.400 0.088 0.000 2.087 175 D HA -0.106 4.540 4.640 0.009 0.000 0.192 175 D C 2.230 178.576 176.300 0.078 0.000 0.993 175 D CA 1.204 55.245 54.000 0.069 0.000 0.828 175 D CB -0.288 40.539 40.800 0.045 0.000 0.968 175 D HN 0.332 nan 8.370 nan 0.000 0.448 176 L N -0.534 120.729 121.223 0.066 0.000 2.083 176 L HA -0.196 4.150 4.340 0.009 0.000 0.209 176 L C 2.698 179.588 176.870 0.032 0.000 1.083 176 L CA 0.943 55.793 54.840 0.017 0.000 0.752 176 L CB -0.612 41.421 42.059 -0.044 0.000 0.899 176 L HN 0.124 nan 8.230 nan 0.000 0.433 177 Y N 0.252 120.593 120.300 0.068 0.000 2.352 177 Y HA -0.198 4.357 4.550 0.009 0.000 0.292 177 Y C 2.614 178.607 175.900 0.155 0.000 1.136 177 Y CA 1.252 59.437 58.100 0.143 0.000 1.227 177 Y CB -0.146 38.378 38.460 0.106 0.000 0.991 177 Y HN 0.053 nan 8.280 nan 0.000 0.545 178 K N -0.294 120.236 120.400 0.217 0.000 2.097 178 K HA -0.130 4.195 4.320 0.009 0.000 0.205 178 K C 2.081 178.749 176.600 0.113 0.000 1.050 178 K CA 1.180 57.551 56.287 0.140 0.000 0.938 178 K CB -0.031 32.526 32.500 0.096 0.000 0.718 178 K HN 0.288 nan 8.250 nan 0.000 0.442 179 R N -0.656 119.913 120.500 0.114 0.000 2.112 179 R HA -0.005 4.341 4.340 0.009 0.000 0.216 179 R C 2.071 178.444 176.300 0.122 0.000 1.080 179 R CA 0.494 56.646 56.100 0.087 0.000 0.996 179 R CB -0.271 30.069 30.300 0.067 0.000 0.902 179 R HN 0.064 nan 8.270 nan 0.000 0.449 180 F N 2.394 122.325 119.950 -0.031 0.000 2.045 180 F HA -0.295 4.237 4.527 0.009 0.000 0.297 180 F C 1.974 177.773 175.800 -0.000 0.000 1.114 180 F CA 1.529 59.506 58.000 -0.039 0.000 1.207 180 F CB -0.393 38.547 39.000 -0.098 0.000 0.964 180 F HN -0.094 nan 8.300 nan 0.000 0.486 181 I N -0.429 120.086 120.570 -0.092 0.000 2.286 181 I HA -0.320 3.856 4.170 0.009 0.000 0.248 181 I C 2.500 178.523 176.117 -0.157 0.000 1.115 181 I CA 1.203 62.385 61.300 -0.197 0.000 1.392 181 I CB -1.034 36.971 38.000 0.009 0.000 1.065 181 I HN 0.244 nan 8.210 nan 0.000 0.418 182 L N 0.347 121.529 121.223 -0.069 0.000 2.027 182 L HA -0.166 4.179 4.340 0.009 0.000 0.206 182 L C 2.696 179.520 176.870 -0.077 0.000 1.074 182 L CA 1.078 55.887 54.840 -0.052 0.000 0.745 182 L CB -0.617 41.434 42.059 -0.013 0.000 0.898 182 L HN 0.060 nan 8.230 nan 0.000 0.433 183 V N -0.114 119.752 119.914 -0.080 0.000 2.307 183 V HA -0.290 3.835 4.120 0.009 0.000 0.245 183 V C 2.369 178.382 176.094 -0.136 0.000 1.045 183 V CA 1.443 63.701 62.300 -0.070 0.000 1.024 183 V CB -0.346 31.468 31.823 -0.015 0.000 0.651 183 V HN 0.354 nan 8.190 nan 0.000 0.449 184 L N 0.520 121.564 121.223 -0.299 0.000 1.989 184 L HA -0.229 4.116 4.340 0.009 0.000 0.211 184 L C 2.507 179.259 176.870 -0.197 0.000 1.071 184 L CA 2.097 56.735 54.840 -0.337 0.000 0.749 184 L CB -0.672 41.007 42.059 -0.633 0.000 0.890 184 L HN 0.418 nan 8.230 nan 0.000 0.431 185 N N 0.242 118.835 118.700 -0.178 0.000 2.184 185 N HA -0.230 4.516 4.740 0.009 0.000 0.190 185 N C 1.606 177.072 175.510 -0.074 0.000 1.011 185 N CA 1.274 54.260 53.050 -0.107 0.000 0.867 185 N CB -0.279 38.157 38.487 -0.084 0.000 0.993 185 N HN 0.400 nan 8.380 nan 0.000 0.433 186 E N 0.425 120.584 120.200 -0.069 0.000 2.285 186 E HA -0.021 4.334 4.350 0.009 0.000 0.194 186 E C 1.454 178.032 176.600 -0.036 0.000 0.997 186 E CA 0.497 56.871 56.400 -0.043 0.000 0.845 186 E CB 0.117 29.797 29.700 -0.034 0.000 0.782 186 E HN 0.345 nan 8.360 nan 0.000 0.491 187 K N 0.683 121.055 120.400 -0.047 0.000 2.228 187 K HA 0.008 4.334 4.320 0.009 0.000 0.202 187 K C 1.864 178.445 176.600 -0.031 0.000 1.051 187 K CA 0.590 56.857 56.287 -0.033 0.000 0.960 187 K CB 0.115 32.594 32.500 -0.035 0.000 0.743 187 K HN 0.113 nan 8.250 nan 0.000 0.458 188 K N 0.115 120.489 120.400 -0.044 0.000 2.098 188 K HA 0.036 4.361 4.320 0.009 0.000 0.203 188 K C 2.226 178.807 176.600 -0.031 0.000 1.051 188 K CA 0.987 57.249 56.287 -0.041 0.000 0.957 188 K CB -0.206 32.262 32.500 -0.053 0.000 0.738 188 K HN -0.080 nan 8.250 nan 0.000 0.447 189 T N 1.844 116.381 114.554 -0.028 0.000 2.635 189 T HA -0.204 4.151 4.350 0.009 0.000 0.267 189 T C 1.848 176.545 174.700 -0.005 0.000 1.040 189 T CA 1.904 63.995 62.100 -0.016 0.000 1.156 189 T CB -0.167 68.690 68.868 -0.019 0.000 0.863 189 T HN 0.103 nan 8.240 nan 0.000 0.430 190 K N 1.214 121.610 120.400 -0.006 0.000 2.020 190 K HA -0.050 4.275 4.320 0.009 0.000 0.212 190 K C 2.014 178.621 176.600 0.012 0.000 1.050 190 K CA 1.550 57.838 56.287 0.002 0.000 0.929 190 K CB -0.874 31.626 32.500 -0.001 0.000 0.714 190 K HN 0.399 nan 8.250 nan 0.000 0.443 191 I N 0.062 120.635 120.570 0.006 0.000 2.335 191 I HA -0.293 3.882 4.170 0.009 0.000 0.251 191 I C 2.619 178.758 176.117 0.037 0.000 1.129 191 I CA 1.233 62.542 61.300 0.016 0.000 1.402 191 I CB -0.225 37.769 38.000 -0.009 0.000 1.069 191 I HN 0.215 nan 8.210 nan 0.000 0.424 192 R N 0.373 120.886 120.500 0.021 0.000 2.057 192 R HA -0.111 4.234 4.340 0.009 0.000 0.229 192 R C 2.577 178.928 176.300 0.084 0.000 1.136 192 R CA 1.647 57.774 56.100 0.044 0.000 0.952 192 R CB -0.104 30.203 30.300 0.012 0.000 0.848 192 R HN 0.202 nan 8.270 nan 0.000 0.430 193 S N 1.142 116.871 115.700 0.049 0.000 2.369 193 S HA -0.220 4.256 4.470 0.009 0.000 0.225 193 S C 1.882 176.512 174.600 0.050 0.000 1.043 193 S CA 1.630 59.855 58.200 0.041 0.000 1.074 193 S CB -0.441 62.773 63.200 0.023 0.000 0.962 193 S HN 0.260 nan 8.310 nan 0.000 0.433 194 L N 0.192 121.447 121.223 0.054 0.000 2.131 194 L HA -0.158 4.187 4.340 0.009 0.000 0.210 194 L C 2.466 179.370 176.870 0.057 0.000 1.092 194 L CA 1.557 56.424 54.840 0.045 0.000 0.759 194 L CB -0.521 41.563 42.059 0.042 0.000 0.903 194 L HN 0.411 nan 8.230 nan 0.000 0.435 195 H N 0.013 119.081 119.070 -0.003 0.000 2.317 195 H HA -0.080 4.482 4.556 0.009 0.000 0.304 195 H C 2.156 177.483 175.328 -0.002 0.000 1.067 195 H CA 1.649 57.695 56.048 -0.002 0.000 1.352 195 H CB 0.112 29.873 29.762 -0.003 0.000 1.398 195 H HN 0.130 nan 8.280 nan 0.000 0.510 196 N N 0.422 119.145 118.700 0.039 0.000 2.149 196 N HA -0.172 4.573 4.740 0.009 0.000 0.188 196 N C 1.816 177.293 175.510 -0.057 0.000 1.019 196 N CA 1.679 54.717 53.050 -0.020 0.000 0.857 196 N CB -0.253 38.263 38.487 0.048 0.000 0.997 196 N HN 0.523 nan 8.380 nan 0.000 0.426 197 K N 0.664 121.045 120.400 -0.032 0.000 2.186 197 K HA 0.112 4.437 4.320 0.009 0.000 0.202 197 K C 1.985 178.559 176.600 -0.043 0.000 1.052 197 K CA 0.277 56.549 56.287 -0.025 0.000 0.965 197 K CB -0.156 32.340 32.500 -0.006 0.000 0.746 197 K HN 0.032 nan 8.250 nan 0.000 0.457 198 L N 1.003 122.188 121.223 -0.063 0.000 1.956 198 L HA -0.215 4.131 4.340 0.009 0.000 0.216 198 L C 2.345 179.155 176.870 -0.100 0.000 1.073 198 L CA 1.695 56.487 54.840 -0.081 0.000 0.762 198 L CB -0.517 41.478 42.059 -0.106 0.000 0.889 198 L HN 0.399 nan 8.230 nan 0.000 0.433 199 L N -0.071 121.057 121.223 -0.158 0.000 2.129 199 L HA -0.318 4.028 4.340 0.009 0.000 0.212 199 L C 2.065 178.888 176.870 -0.078 0.000 1.087 199 L CA 2.084 56.842 54.840 -0.138 0.000 0.757 199 L CB -0.495 41.467 42.059 -0.162 0.000 0.896 199 L HN 0.521 nan 8.230 nan 0.000 0.434 200 N N -0.793 117.870 118.700 -0.063 0.000 2.250 200 N HA -0.004 4.742 4.740 0.009 0.000 0.181 200 N C 0.856 176.348 175.510 -0.031 0.000 1.017 200 N CA 0.412 53.439 53.050 -0.039 0.000 0.866 200 N CB 0.106 38.576 38.487 -0.029 0.000 0.985 200 N HN 0.304 nan 8.380 nan 0.000 0.429 201 A N 0.000 122.801 122.820 -0.031 0.000 2.254 201 A HA 0.000 4.325 4.320 0.009 0.000 0.244 201 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 201 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486