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 2w9d_1_L DATA FIRST_RESID 2 DATA SEQUENCE IVLTQSPAIM SASPGEKVTM TcSASSSVSY MHWYQQKSGT SPKRWIYDTS DATA SEQUENCE KLASGVPARF SGSGSGTSYS LTISSMEAED AATYFcHQWR SNPYTFGGGT DATA SEQUENCE KLEIKRADAA PTVSIFPPSS EQLTSGGASV VcFLNNFYPK DINVKWKIDG DATA SEQUENCE SERQNGVLNS WTDQDSKDST YSMSSTLTLT KDEYERHNSY TcEATHKTST DATA SEQUENCE SPIVKSFNRN 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.136 176.117 0.031 0.000 1.063 2 I CA 0.000 61.314 61.300 0.024 0.000 1.566 2 I CB 0.000 38.005 38.000 0.007 0.000 1.214 3 V N 6.431 126.366 119.914 0.035 0.000 2.439 3 V HA 0.465 4.596 4.120 0.018 0.000 0.282 3 V C 0.025 176.147 176.094 0.046 0.000 1.039 3 V CA -0.395 61.932 62.300 0.046 0.000 0.913 3 V CB 1.686 33.536 31.823 0.047 0.000 0.983 3 V HN 0.397 nan 8.190 nan 0.000 0.460 4 L N 4.436 125.693 121.223 0.056 0.000 2.296 4 L HA 0.565 4.915 4.340 0.018 0.000 0.286 4 L C -0.016 176.901 176.870 0.078 0.000 1.023 4 L CA -0.185 54.688 54.840 0.054 0.000 0.812 4 L CB 1.831 43.913 42.059 0.037 0.000 1.223 4 L HN 0.575 nan 8.230 nan 0.000 0.421 5 T N 2.694 117.295 114.554 0.078 0.000 2.791 5 T HA 0.365 4.726 4.350 0.018 0.000 0.288 5 T C -0.359 174.404 174.700 0.104 0.000 0.999 5 T CA -0.579 61.573 62.100 0.087 0.000 0.952 5 T CB 1.479 70.392 68.868 0.074 0.000 0.938 5 T HN 0.481 nan 8.240 nan 0.000 0.444 6 Q N 1.471 121.342 119.800 0.118 0.000 2.226 6 Q HA 0.728 5.079 4.340 0.018 0.000 0.256 6 Q C -0.481 175.594 176.000 0.124 0.000 0.962 6 Q CA -0.743 55.148 55.803 0.147 0.000 0.887 6 Q CB 1.918 30.759 28.738 0.171 0.000 1.282 6 Q HN 0.580 nan 8.270 nan 0.000 0.449 7 S N 1.483 117.264 115.700 0.135 0.000 2.546 7 S HA 0.590 5.071 4.470 0.018 0.000 0.272 7 S C -2.718 171.938 174.600 0.094 0.000 1.140 7 S CA -1.366 56.892 58.200 0.097 0.000 0.920 7 S CB 1.495 64.743 63.200 0.080 0.000 1.083 7 S HN 0.356 nan 8.310 nan 0.000 0.476 8 P HA 0.377 nan 4.420 nan 0.000 0.281 8 P C 0.344 177.678 177.300 0.057 0.000 1.264 8 P CA -0.444 62.688 63.100 0.054 0.000 0.824 8 P CB 1.099 32.822 31.700 0.038 0.000 1.092 9 A N 2.236 125.085 122.820 0.047 0.000 1.930 9 A HA 0.012 4.343 4.320 0.018 0.000 0.217 9 A C 1.181 178.784 177.584 0.033 0.000 1.175 9 A CA 1.339 53.401 52.037 0.041 0.000 0.627 9 A CB -0.682 18.340 19.000 0.036 0.000 0.815 9 A HN 0.640 nan 8.150 nan 0.000 0.443 10 I N -0.905 119.684 120.570 0.032 0.000 2.827 10 I HA 0.561 4.742 4.170 0.018 0.000 0.298 10 I C -1.427 174.710 176.117 0.034 0.000 1.235 10 I CA -1.233 60.086 61.300 0.033 0.000 1.021 10 I CB 1.935 39.950 38.000 0.024 0.000 1.259 10 I HN 0.444 nan 8.210 nan 0.000 0.427 11 M N 4.303 123.929 119.600 0.043 0.000 2.471 11 M HA 0.480 4.971 4.480 0.018 0.000 0.284 11 M C -1.815 174.519 176.300 0.056 0.000 1.203 11 M CA -0.569 54.755 55.300 0.040 0.000 0.915 11 M CB 1.944 34.560 32.600 0.028 0.000 1.734 11 M HN 0.409 nan 8.290 nan 0.000 0.485 12 S N 1.653 117.387 115.700 0.057 0.000 2.456 12 S HA 0.882 5.362 4.470 0.018 0.000 0.316 12 S C -0.809 173.826 174.600 0.059 0.000 1.089 12 S CA -0.224 58.026 58.200 0.082 0.000 1.101 12 S CB 1.017 64.280 63.200 0.104 0.000 0.995 12 S HN 0.988 nan 8.310 nan 0.000 0.468 13 A N 4.082 126.933 122.820 0.051 0.000 2.330 13 A HA 0.743 5.074 4.320 0.018 0.000 0.327 13 A C 0.177 177.770 177.584 0.016 0.000 1.155 13 A CA -0.670 51.379 52.037 0.019 0.000 0.803 13 A CB 1.116 20.113 19.000 -0.005 0.000 1.208 13 A HN 0.771 nan 8.150 nan 0.000 0.477 14 S N 3.651 119.353 115.700 0.004 0.000 2.549 14 S HA 0.334 4.815 4.470 0.018 0.000 0.283 14 S C -2.264 172.323 174.600 -0.022 0.000 1.320 14 S CA -0.515 57.682 58.200 -0.005 0.000 1.058 14 S CB 0.112 63.308 63.200 -0.007 0.000 0.882 14 S HN 0.634 nan 8.310 nan 0.000 0.498 15 P HA 0.156 nan 4.420 nan 0.000 0.268 15 P C 0.909 178.187 177.300 -0.037 0.000 1.204 15 P CA 0.541 63.619 63.100 -0.036 0.000 0.768 15 P CB 0.289 31.964 31.700 -0.042 0.000 0.842 16 G N 1.277 110.051 108.800 -0.043 0.000 2.179 16 G HA2 -0.190 3.781 3.960 0.018 0.000 0.260 16 G HA3 -0.190 3.781 3.960 0.018 0.000 0.260 16 G C 0.127 174.996 174.900 -0.051 0.000 0.977 16 G CA -0.061 45.012 45.100 -0.045 0.000 0.641 16 G HN 0.563 nan 8.290 nan 0.000 0.533 17 E N 0.268 120.436 120.200 -0.052 0.000 2.250 17 E HA 0.427 4.787 4.350 0.018 0.000 0.269 17 E C 0.364 176.919 176.600 -0.075 0.000 1.018 17 E CA -0.815 55.553 56.400 -0.054 0.000 0.873 17 E CB 1.221 30.897 29.700 -0.040 0.000 1.134 17 E HN 0.374 nan 8.360 nan 0.000 0.403 18 K N 0.798 121.153 120.400 -0.075 0.000 2.401 18 K HA 0.195 4.525 4.320 0.018 0.000 0.278 18 K C -0.853 175.689 176.600 -0.097 0.000 1.018 18 K CA -0.145 56.085 56.287 -0.095 0.000 0.981 18 K CB 0.512 32.964 32.500 -0.080 0.000 0.933 18 K HN 0.130 nan 8.250 nan 0.000 0.477 19 V N 3.273 123.109 119.914 -0.130 0.000 2.604 19 V HA 0.356 4.487 4.120 0.018 0.000 0.305 19 V C -0.642 175.365 176.094 -0.146 0.000 1.043 19 V CA -0.758 61.465 62.300 -0.128 0.000 0.888 19 V CB 2.113 33.843 31.823 -0.154 0.000 0.995 19 V HN 0.897 nan 8.190 nan 0.000 0.429 20 T N 6.219 120.705 114.554 -0.113 0.000 2.886 20 T HA 0.727 5.088 4.350 0.018 0.000 0.292 20 T C -0.507 174.140 174.700 -0.088 0.000 1.012 20 T CA -0.521 61.511 62.100 -0.114 0.000 0.982 20 T CB 1.468 70.291 68.868 -0.075 0.000 1.018 20 T HN 0.760 nan 8.240 nan 0.000 0.451 21 M N 0.922 120.457 119.600 -0.108 0.000 2.572 21 M HA 0.837 5.328 4.480 0.018 0.000 0.299 21 M C -0.725 175.620 176.300 0.075 0.000 1.205 21 M CA -0.856 54.433 55.300 -0.017 0.000 0.876 21 M CB 2.414 34.997 32.600 -0.027 0.000 1.728 21 M HN 0.586 nan 8.290 nan 0.000 0.458 22 T N -1.140 113.537 114.554 0.204 0.000 2.916 22 T HA 0.716 5.076 4.350 0.018 0.000 0.292 22 T C -1.168 173.771 174.700 0.398 0.000 1.055 22 T CA -0.780 61.502 62.100 0.303 0.000 1.009 22 T CB 1.812 70.784 68.868 0.174 0.000 1.118 22 T HN 0.990 nan 8.240 nan 0.000 0.497 23 c N 2.029 120.871 118.600 0.404 0.000 2.446 23 c HA 0.759 5.340 4.570 0.018 0.000 0.329 23 c C -0.507 173.710 174.090 0.211 0.000 1.166 23 c CA -0.273 56.200 56.329 0.240 0.000 1.341 23 c CB 0.208 42.740 42.510 0.036 0.000 1.970 23 c HN 0.987 nan 8.230 nan 0.000 0.452 24 S N 3.896 119.682 115.700 0.145 0.000 2.451 24 S HA 0.801 5.282 4.470 0.018 0.000 0.301 24 S C -0.057 174.602 174.600 0.098 0.000 1.116 24 S CA -0.392 57.882 58.200 0.123 0.000 1.093 24 S CB 1.563 64.817 63.200 0.091 0.000 1.017 24 S HN 1.145 nan 8.310 nan 0.000 0.482 25 A N 1.837 124.719 122.820 0.104 0.000 2.312 25 A HA 0.616 4.947 4.320 0.018 0.000 0.328 25 A C 1.165 178.782 177.584 0.055 0.000 1.158 25 A CA -0.579 51.500 52.037 0.069 0.000 0.821 25 A CB 0.595 19.637 19.000 0.070 0.000 1.170 25 A HN 0.879 nan 8.150 nan 0.000 0.490 26 S N 0.772 116.496 115.700 0.041 0.000 2.453 26 S HA 0.078 4.559 4.470 0.018 0.000 0.231 26 S C 0.760 175.378 174.600 0.029 0.000 1.005 26 S CA 1.124 59.344 58.200 0.034 0.000 0.949 26 S CB -0.179 63.040 63.200 0.031 0.000 0.774 26 S HN 0.602 nan 8.310 nan 0.000 0.510 27 S N 0.482 116.199 115.700 0.028 0.000 2.595 27 S HA 0.594 5.075 4.470 0.018 0.000 0.281 27 S C -0.573 174.046 174.600 0.031 0.000 1.117 27 S CA -0.670 57.544 58.200 0.024 0.000 0.873 27 S CB 1.908 65.118 63.200 0.016 0.000 1.108 27 S HN 0.376 nan 8.310 nan 0.000 0.477 28 S N 1.250 116.968 115.700 0.031 0.000 2.563 28 S HA 0.379 4.860 4.470 0.018 0.000 0.284 28 S C -0.208 174.410 174.600 0.029 0.000 1.331 28 S CA -0.310 57.917 58.200 0.045 0.000 1.047 28 S CB -0.308 62.912 63.200 0.032 0.000 0.859 28 S HN 0.798 nan 8.310 nan 0.000 0.514 29 V N 2.166 122.113 119.914 0.055 0.000 2.962 29 V HA 0.610 4.741 4.120 0.018 0.000 0.313 29 V C 0.723 176.810 176.094 -0.012 0.000 1.099 29 V CA -0.648 61.621 62.300 -0.051 0.000 0.971 29 V CB 1.400 33.117 31.823 -0.177 0.000 1.028 29 V HN 0.762 nan 8.190 nan 0.000 0.430 30 S N 1.350 116.972 115.700 -0.130 0.000 2.406 30 S HA 0.176 4.657 4.470 0.018 0.000 0.228 30 S C 0.138 174.784 174.600 0.077 0.000 1.020 30 S CA 1.823 60.017 58.200 -0.010 0.000 0.965 30 S CB -0.463 62.751 63.200 0.022 0.000 0.798 30 S HN 1.073 nan 8.310 nan 0.000 0.488 31 Y N -1.643 118.586 120.300 -0.119 0.000 2.670 31 Y HA 0.785 5.346 4.550 0.018 0.000 0.334 31 Y C -1.002 174.500 175.900 -0.663 0.000 1.185 31 Y CA -1.784 56.137 58.100 -0.298 0.000 1.053 31 Y CB 0.916 39.201 38.460 -0.291 0.000 1.298 31 Y HN -0.084 nan 8.280 nan 0.000 0.459 32 M N 1.805 121.036 119.600 -0.615 0.000 2.395 32 M HA 0.509 4.999 4.480 0.018 0.000 0.307 32 M C -1.994 173.944 176.300 -0.604 0.000 1.091 32 M CA -0.581 54.255 55.300 -0.772 0.000 0.919 32 M CB 1.487 33.443 32.600 -1.073 0.000 1.662 32 M HN 0.823 nan 8.290 nan 0.000 0.440 33 H N 1.936 120.799 119.070 -0.344 0.000 2.499 33 H HA 0.656 5.223 4.556 0.018 0.000 0.340 33 H C -1.675 173.578 175.328 -0.124 0.000 1.148 33 H CA -0.022 55.933 56.048 -0.154 0.000 1.215 33 H CB 1.007 30.654 29.762 -0.192 0.000 1.529 33 H HN 0.670 nan 8.280 nan 0.000 0.510 34 W N 1.463 122.895 121.300 0.220 0.000 2.736 34 W HA 0.479 5.149 4.660 0.018 0.000 0.335 34 W C -1.254 175.384 176.519 0.197 0.000 1.059 34 W CA -0.614 56.931 57.345 0.332 0.000 1.226 34 W CB 1.111 30.748 29.460 0.294 0.000 1.416 34 W HN 0.447 nan 8.180 nan 0.000 0.505 35 Y N 1.153 121.827 120.300 0.622 0.000 2.462 35 Y HA 0.377 4.937 4.550 0.018 0.000 0.346 35 Y C -0.065 176.004 175.900 0.281 0.000 0.976 35 Y CA -1.390 56.984 58.100 0.457 0.000 1.044 35 Y CB 2.212 40.914 38.460 0.403 0.000 1.230 35 Y HN 0.289 nan 8.280 nan 0.000 0.455 36 Q N 2.709 122.562 119.800 0.088 0.000 2.316 36 Q HA 0.380 4.731 4.340 0.018 0.000 0.264 36 Q C -1.454 174.408 176.000 -0.229 0.000 0.987 36 Q CA -0.852 54.665 55.803 -0.476 0.000 0.852 36 Q CB 1.730 29.735 28.738 -1.221 0.000 1.287 36 Q HN 0.800 nan 8.270 nan 0.000 0.448 37 Q N 3.791 123.448 119.800 -0.238 0.000 2.320 37 Q HA 0.336 4.686 4.340 0.018 0.000 0.268 37 Q C -1.309 174.588 176.000 -0.172 0.000 1.023 37 Q CA -0.498 55.252 55.803 -0.088 0.000 0.744 37 Q CB 1.285 30.095 28.738 0.120 0.000 1.246 37 Q HN 0.482 nan 8.270 nan 0.000 0.462 38 K N 1.246 121.552 120.400 -0.157 0.000 2.090 38 K HA 0.374 4.705 4.320 0.018 0.000 0.250 38 K C -0.237 176.325 176.600 -0.063 0.000 1.004 38 K CA -0.639 55.571 56.287 -0.128 0.000 0.919 38 K CB 1.086 33.514 32.500 -0.120 0.000 1.045 38 K HN 0.540 nan 8.250 nan 0.000 0.471 39 S N 0.704 116.376 115.700 -0.047 0.000 2.575 39 S HA 0.093 4.573 4.470 0.018 0.000 0.295 39 S C 1.103 175.694 174.600 -0.014 0.000 1.267 39 S CA 0.667 58.855 58.200 -0.020 0.000 1.074 39 S CB 0.005 63.196 63.200 -0.015 0.000 0.829 39 S HN 0.923 nan 8.310 nan 0.000 0.497 40 G N 2.508 111.306 108.800 -0.004 0.000 2.168 40 G HA2 -0.269 3.701 3.960 0.018 0.000 0.257 40 G HA3 -0.269 3.701 3.960 0.018 0.000 0.257 40 G C 0.224 175.120 174.900 -0.007 0.000 0.997 40 G CA 0.493 45.591 45.100 -0.003 0.000 0.708 40 G HN 1.153 nan 8.290 nan 0.000 0.520 41 T N -2.672 111.876 114.554 -0.011 0.000 2.930 41 T HA 0.763 5.124 4.350 0.018 0.000 0.290 41 T C 0.408 175.103 174.700 -0.008 0.000 1.052 41 T CA 0.285 62.380 62.100 -0.008 0.000 1.017 41 T CB 1.971 70.832 68.868 -0.012 0.000 1.137 41 T HN 0.503 nan 8.240 nan 0.000 0.511 42 S N 2.606 118.306 115.700 0.001 0.000 2.585 42 S HA 0.415 4.896 4.470 0.018 0.000 0.273 42 S C -2.256 172.357 174.600 0.021 0.000 1.339 42 S CA -0.677 57.523 58.200 -0.000 0.000 1.028 42 S CB -0.076 63.132 63.200 0.013 0.000 0.906 42 S HN 0.666 nan 8.310 nan 0.000 0.528 43 P HA 0.195 nan 4.420 nan 0.000 0.268 43 P C -0.666 176.757 177.300 0.205 0.000 1.208 43 P CA -0.154 63.006 63.100 0.101 0.000 0.777 43 P CB 0.392 32.097 31.700 0.009 0.000 0.875 44 K N 1.615 122.188 120.400 0.289 0.000 2.482 44 K HA 0.328 4.659 4.320 0.018 0.000 0.251 44 K C -0.507 176.273 176.600 0.300 0.000 0.936 44 K CA -0.917 55.546 56.287 0.293 0.000 0.791 44 K CB 1.568 34.213 32.500 0.242 0.000 1.213 44 K HN 0.247 nan 8.250 nan 0.000 0.428 45 R N 3.464 124.037 120.500 0.121 0.000 2.522 45 R HA -0.020 4.331 4.340 0.018 0.000 0.284 45 R C 0.084 176.436 176.300 0.087 0.000 1.032 45 R CA 0.316 56.224 56.100 -0.319 0.000 1.049 45 R CB 0.431 30.548 30.300 -0.306 0.000 0.956 45 R HN 0.799 nan 8.270 nan 0.000 0.422 46 W N 4.836 126.041 121.300 -0.160 0.000 3.298 46 W HA 0.248 4.919 4.660 0.018 0.000 0.239 46 W C -0.356 176.163 176.519 -0.000 0.000 1.082 46 W CA 0.095 57.405 57.345 -0.060 0.000 1.711 46 W CB 0.708 30.159 29.460 -0.015 0.000 0.944 46 W HN 0.365 nan 8.180 nan 0.000 0.712 47 I N 1.596 122.306 120.570 0.232 0.000 2.498 47 I HA 0.224 4.405 4.170 0.018 0.000 0.290 47 I C -0.983 175.255 176.117 0.201 0.000 1.032 47 I CA -1.183 60.203 61.300 0.144 0.000 1.073 47 I CB 1.901 40.011 38.000 0.183 0.000 1.251 47 I HN -0.137 nan 8.210 nan 0.000 0.426 48 Y N 2.267 122.559 120.300 -0.013 0.000 2.570 48 Y HA 0.552 5.113 4.550 0.018 0.000 0.345 48 Y C -0.225 175.556 175.900 -0.199 0.000 1.014 48 Y CA -1.568 56.497 58.100 -0.059 0.000 1.063 48 Y CB 0.890 39.340 38.460 -0.018 0.000 1.272 48 Y HN 0.573 nan 8.280 nan 0.000 0.477 49 D N 1.880 122.015 120.400 -0.442 0.000 2.689 49 D HA -0.209 4.442 4.640 0.018 0.000 0.237 49 D C 0.696 176.816 176.300 -0.300 0.000 1.148 49 D CA 1.666 55.335 54.000 -0.551 0.000 0.656 49 D CB -1.508 38.996 40.800 -0.493 0.000 1.050 49 D HN 0.978 nan 8.370 nan 0.000 0.426 50 T N -3.029 111.419 114.554 -0.178 0.000 12.380 50 T HA -0.336 4.025 4.350 0.018 0.000 0.415 50 T C 1.148 175.879 174.700 0.052 0.000 1.471 50 T CA 2.885 65.013 62.100 0.047 0.000 2.420 50 T CB -1.334 67.628 68.868 0.156 0.000 2.818 50 T HN 0.687 nan 8.240 nan 0.000 0.798 51 S N -0.453 115.190 115.700 -0.095 0.000 2.817 51 S HA 0.333 4.813 4.470 0.018 0.000 0.262 51 S C -0.029 174.443 174.600 -0.213 0.000 1.051 51 S CA -0.630 57.507 58.200 -0.105 0.000 1.185 51 S CB 0.668 63.825 63.200 -0.072 0.000 1.152 51 S HN 0.351 nan 8.310 nan 0.000 0.653 52 K N 2.279 122.425 120.400 -0.423 0.000 2.234 52 K HA 0.454 4.785 4.320 0.018 0.000 0.282 52 K C -0.430 175.898 176.600 -0.454 0.000 1.039 52 K CA -0.332 55.590 56.287 -0.607 0.000 0.928 52 K CB 1.175 32.878 32.500 -1.329 0.000 1.039 52 K HN 0.351 nan 8.250 nan 0.000 0.470 53 L N 2.263 123.350 121.223 -0.226 0.000 2.349 53 L HA 0.255 4.606 4.340 0.018 0.000 0.275 53 L C 0.845 177.715 176.870 0.001 0.000 1.115 53 L CA -0.662 54.087 54.840 -0.153 0.000 0.820 53 L CB 1.122 43.080 42.059 -0.168 0.000 1.135 53 L HN 0.661 nan 8.230 nan 0.000 0.445 54 A N 2.720 125.509 122.820 -0.052 0.000 2.386 54 A HA 0.179 4.510 4.320 0.018 0.000 0.246 54 A C 0.519 178.023 177.584 -0.133 0.000 1.089 54 A CA -0.175 51.845 52.037 -0.029 0.000 0.790 54 A CB 0.447 19.393 19.000 -0.089 0.000 1.042 54 A HN 0.698 nan 8.150 nan 0.000 0.497 55 S N -0.358 115.291 115.700 -0.086 0.000 2.563 55 S HA 0.365 4.845 4.470 0.018 0.000 0.294 55 S C 1.506 176.025 174.600 -0.136 0.000 1.279 55 S CA 1.284 59.433 58.200 -0.085 0.000 1.069 55 S CB -0.410 62.761 63.200 -0.049 0.000 0.828 55 S HN 2.475 nan 8.310 nan 0.000 0.497 56 G N 2.837 111.563 108.800 -0.123 0.000 2.205 56 G HA2 -0.242 3.728 3.960 0.018 0.000 0.261 56 G HA3 -0.242 3.728 3.960 0.018 0.000 0.261 56 G C 0.159 174.928 174.900 -0.217 0.000 0.980 56 G CA 0.153 45.180 45.100 -0.120 0.000 0.632 56 G HN 1.061 nan 8.290 nan 0.000 0.533 57 V N 3.628 123.302 119.914 -0.401 0.000 2.508 57 V HA 0.428 4.559 4.120 0.018 0.000 0.281 57 V C -0.723 175.228 176.094 -0.238 0.000 1.041 57 V CA -0.910 61.009 62.300 -0.635 0.000 1.016 57 V CB 1.067 32.248 31.823 -1.070 0.000 0.984 57 V HN 0.311 nan 8.190 nan 0.000 0.478 58 P HA 0.247 nan 4.420 nan 0.000 0.274 58 P C 0.481 177.861 177.300 0.134 0.000 1.246 58 P CA -0.431 62.728 63.100 0.099 0.000 0.795 58 P CB 1.059 32.878 31.700 0.198 0.000 1.006 59 A N 2.269 125.128 122.820 0.066 0.000 2.070 59 A HA -0.190 4.141 4.320 0.018 0.000 0.220 59 A C 2.015 179.614 177.584 0.026 0.000 1.159 59 A CA 1.273 53.329 52.037 0.031 0.000 0.656 59 A CB -0.915 18.088 19.000 0.004 0.000 0.800 59 A HN 0.684 nan 8.150 nan 0.000 0.453 60 R N -1.862 118.650 120.500 0.019 0.000 2.237 60 R HA 0.051 4.401 4.340 0.018 0.000 0.219 60 R C -0.439 175.742 176.300 -0.198 0.000 1.080 60 R CA 0.327 56.364 56.100 -0.106 0.000 0.995 60 R CB -0.463 29.732 30.300 -0.175 0.000 0.875 60 R HN 0.339 nan 8.270 nan 0.000 0.462 61 F N 1.911 121.850 119.950 -0.018 0.000 2.396 61 F HA 0.290 4.828 4.527 0.018 0.000 0.343 61 F C 0.589 176.341 175.800 -0.081 0.000 1.104 61 F CA -0.124 57.859 58.000 -0.028 0.000 1.161 61 F CB 1.616 40.638 39.000 0.037 0.000 1.146 61 F HN 0.104 nan 8.300 nan 0.000 0.522 62 S N 1.081 116.819 115.700 0.064 0.000 2.607 62 S HA 0.922 5.402 4.470 0.018 0.000 0.273 62 S C -0.765 173.795 174.600 -0.066 0.000 1.148 62 S CA -0.832 57.360 58.200 -0.014 0.000 0.833 62 S CB 1.720 64.894 63.200 -0.044 0.000 1.130 62 S HN 0.939 nan 8.310 nan 0.000 0.470 63 G N 0.128 108.891 108.800 -0.061 0.000 2.571 63 G HA2 0.749 4.720 3.960 0.018 0.000 0.304 63 G HA3 0.749 4.720 3.960 0.018 0.000 0.304 63 G C -0.748 174.167 174.900 0.026 0.000 1.314 63 G CA -0.370 44.698 45.100 -0.052 0.000 0.975 63 G HN 1.592 nan 8.290 nan 0.000 0.485 64 S N -0.656 115.097 115.700 0.088 0.000 2.671 64 S HA 0.976 5.457 4.470 0.018 0.000 0.277 64 S C -0.028 174.659 174.600 0.145 0.000 1.165 64 S CA 0.022 58.273 58.200 0.085 0.000 0.822 64 S CB 1.738 64.945 63.200 0.012 0.000 1.150 64 S HN 2.637 nan 8.310 nan 0.000 0.479 65 G N -0.126 108.673 108.800 -0.001 0.000 2.354 65 G HA2 0.478 4.449 3.960 0.018 0.000 0.582 65 G HA3 0.478 4.449 3.960 0.018 0.000 0.582 65 G C -0.632 174.006 174.900 -0.436 0.000 1.316 65 G CA 0.162 45.089 45.100 -0.288 0.000 0.995 65 G HN 2.402 nan 8.290 nan 0.000 0.573 66 S N -1.538 113.696 115.700 -0.776 0.000 2.615 66 S HA 0.922 5.403 4.470 0.018 0.000 0.268 66 S C 1.116 175.474 174.600 -0.404 0.000 1.146 66 S CA 0.696 58.633 58.200 -0.438 0.000 0.818 66 S CB 1.159 64.272 63.200 -0.145 0.000 1.111 66 S HN 3.094 nan 8.310 nan 0.000 0.465 67 G N 1.649 110.395 108.800 -0.090 0.000 2.602 67 G HA2 -0.351 3.619 3.960 0.018 0.000 0.310 67 G HA3 -0.351 3.619 3.960 0.018 0.000 0.310 67 G C 0.912 175.850 174.900 0.062 0.000 1.183 67 G CA 1.732 46.824 45.100 -0.013 0.000 0.979 67 G HN 2.332 nan 8.290 nan 0.000 0.545 68 T N -2.604 111.956 114.554 0.009 0.000 3.069 68 T HA 0.599 4.960 4.350 0.018 0.000 0.252 68 T C 0.685 175.430 174.700 0.076 0.000 1.053 68 T CA 1.292 63.441 62.100 0.081 0.000 0.964 68 T CB 0.506 69.402 68.868 0.047 0.000 1.005 68 T HN 1.399 nan 8.240 nan 0.000 0.532 69 S N 0.450 116.081 115.700 -0.116 0.000 2.605 69 S HA 0.693 5.174 4.470 0.018 0.000 0.308 69 S C -1.802 172.604 174.600 -0.323 0.000 1.113 69 S CA -0.702 57.445 58.200 -0.088 0.000 1.049 69 S CB 0.610 63.765 63.200 -0.074 0.000 1.001 69 S HN 0.383 nan 8.310 nan 0.000 0.480 70 Y N 1.540 121.924 120.300 0.139 0.000 2.545 70 Y HA 0.656 5.216 4.550 0.018 0.000 0.348 70 Y C 0.321 176.426 175.900 0.342 0.000 1.002 70 Y CA -0.705 57.536 58.100 0.234 0.000 1.039 70 Y CB 2.530 41.150 38.460 0.268 0.000 1.271 70 Y HN 0.549 nan 8.280 nan 0.000 0.467 71 S N 2.117 118.078 115.700 0.435 0.000 2.549 71 S HA 0.620 5.101 4.470 0.018 0.000 0.280 71 S C -1.727 172.781 174.600 -0.153 0.000 1.109 71 S CA -0.758 57.547 58.200 0.175 0.000 0.905 71 S CB 1.888 65.113 63.200 0.042 0.000 1.081 71 S HN 0.584 nan 8.310 nan 0.000 0.477 72 L N 2.257 123.110 121.223 -0.617 0.000 2.341 72 L HA 0.762 5.112 4.340 0.018 0.000 0.278 72 L C -1.005 175.611 176.870 -0.423 0.000 1.005 72 L CA 0.116 54.466 54.840 -0.816 0.000 0.818 72 L CB 1.684 42.845 42.059 -1.497 0.000 1.259 72 L HN 0.647 nan 8.230 nan 0.000 0.418 73 T N 5.657 120.044 114.554 -0.278 0.000 2.876 73 T HA 0.589 4.950 4.350 0.018 0.000 0.289 73 T C -0.521 174.027 174.700 -0.254 0.000 1.014 73 T CA -0.311 61.656 62.100 -0.222 0.000 0.986 73 T CB 1.541 70.315 68.868 -0.156 0.000 1.021 73 T HN 0.399 nan 8.240 nan 0.000 0.458 74 I N 2.352 122.730 120.570 -0.320 0.000 2.389 74 I HA 0.238 4.419 4.170 0.018 0.000 0.288 74 I C 1.482 177.425 176.117 -0.290 0.000 0.999 74 I CA -0.728 60.294 61.300 -0.463 0.000 1.129 74 I CB 1.952 39.595 38.000 -0.596 0.000 1.288 74 I HN 0.778 nan 8.210 nan 0.000 0.444 75 S N 2.847 118.399 115.700 -0.247 0.000 2.423 75 S HA -0.060 4.421 4.470 0.018 0.000 0.231 75 S C 0.871 175.388 174.600 -0.138 0.000 1.014 75 S CA 0.411 58.517 58.200 -0.157 0.000 0.965 75 S CB 0.055 63.183 63.200 -0.120 0.000 0.785 75 S HN 0.625 nan 8.310 nan 0.000 0.495 76 S N 0.551 116.154 115.700 -0.162 0.000 2.680 76 S HA 0.516 4.996 4.470 0.018 0.000 0.262 76 S C -0.783 173.737 174.600 -0.134 0.000 1.138 76 S CA -0.698 57.430 58.200 -0.120 0.000 1.072 76 S CB 0.715 63.863 63.200 -0.086 0.000 1.097 76 S HN 0.404 nan 8.310 nan 0.000 0.468 77 M N 4.676 124.206 119.600 -0.117 0.000 2.269 77 M HA 0.321 4.812 4.480 0.018 0.000 0.350 77 M C -0.214 176.051 176.300 -0.058 0.000 1.429 77 M CA 1.069 56.309 55.300 -0.101 0.000 1.063 77 M CB -0.015 32.542 32.600 -0.072 0.000 1.841 77 M HN 0.635 nan 8.290 nan 0.000 0.455 78 E N 3.276 123.457 120.200 -0.032 0.000 2.263 78 E HA 0.565 4.926 4.350 0.018 0.000 0.264 78 E C 0.452 177.064 176.600 0.020 0.000 0.923 78 E CA -0.332 56.068 56.400 0.000 0.000 0.802 78 E CB 1.332 31.047 29.700 0.024 0.000 1.228 78 E HN 0.822 nan 8.360 nan 0.000 0.417 79 A N 1.689 124.514 122.820 0.008 0.000 1.948 79 A HA -0.261 4.070 4.320 0.018 0.000 0.220 79 A C 1.836 179.433 177.584 0.022 0.000 1.177 79 A CA 2.136 54.172 52.037 -0.001 0.000 0.636 79 A CB -0.746 18.240 19.000 -0.022 0.000 0.815 79 A HN 0.775 nan 8.150 nan 0.000 0.449 80 E N -0.618 119.613 120.200 0.051 0.000 2.478 80 E HA -0.150 4.211 4.350 0.018 0.000 0.198 80 E C 0.203 176.872 176.600 0.115 0.000 1.046 80 E CA 0.990 57.433 56.400 0.071 0.000 0.870 80 E CB -0.263 29.494 29.700 0.095 0.000 0.818 80 E HN 0.496 nan 8.360 nan 0.000 0.527 81 D N 1.513 122.007 120.400 0.157 0.000 2.347 81 D HA 0.079 4.730 4.640 0.018 0.000 0.213 81 D C 0.352 176.782 176.300 0.216 0.000 0.985 81 D CA 0.523 54.684 54.000 0.269 0.000 0.879 81 D CB 0.156 41.117 40.800 0.267 0.000 0.919 81 D HN 0.283 nan 8.370 nan 0.000 0.526 82 A N 0.800 123.682 122.820 0.104 0.000 2.515 82 A HA 0.477 4.807 4.320 0.018 0.000 0.263 82 A C 0.435 178.023 177.584 0.006 0.000 1.096 82 A CA 0.516 52.595 52.037 0.070 0.000 0.769 82 A CB -0.123 18.890 19.000 0.020 0.000 1.040 82 A HN 0.217 nan 8.150 nan 0.000 0.505 83 A N 2.350 125.167 122.820 -0.004 0.000 2.456 83 A HA 0.702 5.033 4.320 0.018 0.000 0.294 83 A C -0.317 177.136 177.584 -0.219 0.000 1.057 83 A CA -0.372 51.545 52.037 -0.199 0.000 0.623 83 A CB 0.160 18.876 19.000 -0.473 0.000 1.338 83 A HN 0.909 nan 8.150 nan 0.000 0.464 84 T N 0.942 115.289 114.554 -0.345 0.000 2.824 84 T HA 0.644 5.005 4.350 0.018 0.000 0.280 84 T C -1.448 172.903 174.700 -0.582 0.000 0.995 84 T CA 0.288 62.181 62.100 -0.345 0.000 1.009 84 T CB 0.380 69.066 68.868 -0.303 0.000 0.955 84 T HN 0.362 nan 8.240 nan 0.000 0.452 85 Y N 1.792 121.912 120.300 -0.300 0.000 2.341 85 Y HA 0.603 5.164 4.550 0.018 0.000 0.338 85 Y C -0.547 175.277 175.900 -0.127 0.000 0.965 85 Y CA -1.229 56.827 58.100 -0.073 0.000 1.108 85 Y CB 1.116 39.638 38.460 0.103 0.000 1.180 85 Y HN 0.544 nan 8.280 nan 0.000 0.458 86 F N 2.281 122.503 119.950 0.453 0.000 2.495 86 F HA 0.576 5.113 4.527 0.018 0.000 0.327 86 F C 0.145 176.151 175.800 0.344 0.000 1.103 86 F CA -1.236 56.974 58.000 0.349 0.000 0.949 86 F CB 1.096 40.233 39.000 0.228 0.000 1.142 86 F HN 0.538 nan 8.300 nan 0.000 0.457 87 c N 1.322 120.033 118.600 0.184 0.000 2.382 87 c HA 0.727 5.308 4.570 0.018 0.000 0.363 87 c C -0.458 173.675 174.090 0.073 0.000 1.213 87 c CA -0.555 55.591 56.329 -0.306 0.000 2.363 87 c CB 0.962 42.918 42.510 -0.924 0.000 2.397 87 c HN 0.998 nan 8.230 nan 0.000 0.573 88 H N 1.177 120.129 119.070 -0.197 0.000 3.026 88 H HA 0.464 5.031 4.556 0.018 0.000 0.352 88 H C -1.462 173.705 175.328 -0.269 0.000 1.090 88 H CA -0.220 55.659 56.048 -0.283 0.000 1.268 88 H CB 1.742 31.355 29.762 -0.249 0.000 1.816 88 H HN 0.932 nan 8.280 nan 0.000 0.518 89 Q N 3.112 122.670 119.800 -0.403 0.000 2.377 89 Q HA 0.260 4.611 4.340 0.018 0.000 0.271 89 Q C -1.200 174.561 176.000 -0.399 0.000 1.077 89 Q CA -0.786 54.775 55.803 -0.404 0.000 0.820 89 Q CB 1.673 30.244 28.738 -0.279 0.000 1.347 89 Q HN 0.539 nan 8.270 nan 0.000 0.444 90 W N 1.238 122.111 121.300 -0.713 0.000 2.818 90 W HA 0.425 5.095 4.660 0.018 0.000 0.403 90 W C 1.170 177.418 176.519 -0.452 0.000 0.991 90 W CA -0.785 55.942 57.345 -1.031 0.000 1.925 90 W CB 0.193 29.100 29.460 -0.922 0.000 1.166 90 W HN 0.890 nan 8.180 nan 0.000 0.605 91 R N 1.207 121.631 120.500 -0.126 0.000 2.055 91 R HA -0.043 4.308 4.340 0.018 0.000 0.226 91 R C 1.303 177.631 176.300 0.047 0.000 1.135 91 R CA 1.671 57.737 56.100 -0.057 0.000 0.959 91 R CB -0.305 29.933 30.300 -0.104 0.000 0.854 91 R HN 0.020 nan 8.270 nan 0.000 0.431 92 S N 0.217 115.955 115.700 0.063 0.000 2.601 92 S HA 0.114 4.595 4.470 0.018 0.000 0.271 92 S C -0.243 174.439 174.600 0.137 0.000 1.305 92 S CA -0.906 57.341 58.200 0.079 0.000 1.022 92 S CB 1.183 64.414 63.200 0.051 0.000 0.940 92 S HN 0.353 nan 8.310 nan 0.000 0.525 93 N N 2.818 121.554 118.700 0.060 0.000 2.426 93 N HA 0.343 5.094 4.740 0.018 0.000 0.257 93 N C -2.343 173.166 175.510 -0.002 0.000 1.002 93 N CA -1.180 51.868 53.050 -0.002 0.000 0.942 93 N CB 0.677 39.136 38.487 -0.047 0.000 1.112 93 N HN 0.630 nan 8.380 nan 0.000 0.499 94 P HA 0.297 nan 4.420 nan 0.000 0.281 94 P C -0.640 176.729 177.300 0.115 0.000 1.264 94 P CA -0.327 62.757 63.100 -0.027 0.000 0.824 94 P CB 0.775 32.462 31.700 -0.021 0.000 1.092 95 Y N 0.281 120.554 120.300 -0.045 0.000 2.550 95 Y HA 0.328 4.889 4.550 0.018 0.000 0.343 95 Y C 1.583 177.482 175.900 -0.003 0.000 1.245 95 Y CA -0.299 57.776 58.100 -0.041 0.000 1.462 95 Y CB -0.233 38.193 38.460 -0.057 0.000 1.340 95 Y HN 0.421 nan 8.280 nan 0.000 0.604 96 T N -0.854 113.777 114.554 0.128 0.000 2.883 96 T HA 0.795 5.156 4.350 0.018 0.000 0.296 96 T C -1.167 173.529 174.700 -0.007 0.000 1.117 96 T CA -0.918 61.238 62.100 0.093 0.000 1.006 96 T CB 1.552 70.475 68.868 0.092 0.000 1.191 96 T HN 0.205 nan 8.240 nan 0.000 0.508 97 F N -0.147 119.885 119.950 0.137 0.000 2.561 97 F HA 0.712 5.250 4.527 0.018 0.000 0.321 97 F C 1.142 176.992 175.800 0.084 0.000 1.065 97 F CA -0.627 57.416 58.000 0.072 0.000 0.934 97 F CB 2.020 40.951 39.000 -0.116 0.000 1.215 97 F HN 1.037 nan 8.300 nan 0.000 0.471 98 G N 0.022 109.011 108.800 0.315 0.000 2.616 98 G HA2 0.389 4.360 3.960 0.018 0.000 0.268 98 G HA3 0.389 4.360 3.960 0.018 0.000 0.268 98 G C 0.895 176.001 174.900 0.342 0.000 1.213 98 G CA -0.253 44.997 45.100 0.249 0.000 0.926 98 G HN 0.931 nan 8.290 nan 0.000 0.523 99 G N -1.430 107.521 108.800 0.252 0.000 2.744 99 G HA2 0.481 4.452 3.960 0.018 0.000 0.211 99 G HA3 0.481 4.452 3.960 0.018 0.000 0.211 99 G C 0.946 175.999 174.900 0.254 0.000 1.143 99 G CA 0.920 46.171 45.100 0.252 0.000 0.788 99 G HN 1.945 nan 8.290 nan 0.000 0.534 100 G N -1.677 107.214 108.800 0.151 0.000 2.712 100 G HA2 0.116 4.086 3.960 0.018 0.000 0.686 100 G HA3 0.116 4.086 3.960 0.018 0.000 0.686 100 G C -0.595 174.252 174.900 -0.088 0.000 1.181 100 G CA -0.399 44.544 45.100 -0.261 0.000 0.762 100 G HN 0.523 nan 8.290 nan 0.000 0.641 101 T N 1.843 116.352 114.554 -0.075 0.000 2.791 101 T HA 0.512 4.873 4.350 0.018 0.000 0.288 101 T C 0.313 175.026 174.700 0.022 0.000 0.999 101 T CA -0.502 61.617 62.100 0.032 0.000 0.952 101 T CB 1.407 70.347 68.868 0.119 0.000 0.938 101 T HN 0.694 nan 8.240 nan 0.000 0.444 102 K N 3.895 124.302 120.400 0.013 0.000 2.262 102 K HA 0.460 4.791 4.320 0.018 0.000 0.282 102 K C -0.918 175.728 176.600 0.077 0.000 1.066 102 K CA -0.725 55.578 56.287 0.026 0.000 0.901 102 K CB 0.397 32.906 32.500 0.014 0.000 1.089 102 K HN 0.312 nan 8.250 nan 0.000 0.476 103 L N 4.262 125.559 121.223 0.123 0.000 2.296 103 L HA 0.387 4.738 4.340 0.018 0.000 0.286 103 L C -1.021 175.918 176.870 0.115 0.000 1.023 103 L CA 0.159 55.077 54.840 0.129 0.000 0.812 103 L CB 1.405 43.580 42.059 0.193 0.000 1.223 103 L HN 0.708 nan 8.230 nan 0.000 0.421 104 E N 4.271 124.536 120.200 0.108 0.000 2.299 104 E HA 0.503 4.864 4.350 0.018 0.000 0.265 104 E C -1.216 175.450 176.600 0.110 0.000 0.911 104 E CA -0.858 55.618 56.400 0.127 0.000 0.789 104 E CB 3.023 32.841 29.700 0.197 0.000 1.246 104 E HN 0.574 nan 8.360 nan 0.000 0.427 105 I N 1.010 121.641 120.570 0.101 0.000 2.648 105 I HA 0.313 4.494 4.170 0.018 0.000 0.304 105 I C -0.721 175.440 176.117 0.073 0.000 1.009 105 I CA -0.685 60.650 61.300 0.058 0.000 1.114 105 I CB 1.153 39.156 38.000 0.006 0.000 1.293 105 I HN 0.345 nan 8.210 nan 0.000 0.449 106 K N 5.664 126.082 120.400 0.030 0.000 2.154 106 K HA 0.520 4.851 4.320 0.018 0.000 0.264 106 K C -0.816 175.636 176.600 -0.247 0.000 1.008 106 K CA -0.464 55.808 56.287 -0.025 0.000 0.937 106 K CB 1.284 33.812 32.500 0.046 0.000 1.002 106 K HN 0.587 nan 8.250 nan 0.000 0.469 107 R N -0.804 119.360 120.500 -0.561 0.000 2.762 107 R HA 0.578 4.929 4.340 0.018 0.000 0.271 107 R C -1.482 174.580 176.300 -0.398 0.000 1.038 107 R CA -1.095 54.724 56.100 -0.467 0.000 0.906 107 R CB 0.622 30.628 30.300 -0.490 0.000 1.259 107 R HN 0.531 nan 8.270 nan 0.000 0.457 108 A N 1.024 123.735 122.820 -0.183 0.000 2.445 108 A HA 0.213 4.544 4.320 0.018 0.000 0.242 108 A C -0.573 177.056 177.584 0.075 0.000 1.075 108 A CA -0.110 51.909 52.037 -0.030 0.000 0.777 108 A CB -0.155 18.844 19.000 -0.002 0.000 1.013 108 A HN 0.624 nan 8.150 nan 0.000 0.493 109 D N 0.583 121.110 120.400 0.211 0.000 2.488 109 D HA 0.414 5.064 4.640 0.018 0.000 0.238 109 D C 0.157 176.621 176.300 0.273 0.000 1.138 109 D CA 1.506 55.713 54.000 0.345 0.000 0.873 109 D CB 0.834 41.785 40.800 0.251 0.000 1.183 109 D HN 0.745 nan 8.370 nan 0.000 0.458 110 A N 1.193 124.227 122.820 0.356 0.000 2.398 110 A HA 0.689 5.020 4.320 0.018 0.000 0.301 110 A C -0.395 177.348 177.584 0.265 0.000 1.041 110 A CA -0.710 51.480 52.037 0.255 0.000 0.711 110 A CB 1.496 20.620 19.000 0.207 0.000 1.240 110 A HN 0.547 nan 8.150 nan 0.000 0.420 111 A N 3.643 126.570 122.820 0.178 0.000 2.371 111 A HA 0.706 5.036 4.320 0.018 0.000 0.257 111 A C -2.261 175.362 177.584 0.066 0.000 1.089 111 A CA -1.297 50.806 52.037 0.109 0.000 0.794 111 A CB -0.346 18.712 19.000 0.097 0.000 1.029 111 A HN 0.600 nan 8.150 nan 0.000 0.488 112 P HA 0.167 nan 4.420 nan 0.000 0.271 112 P C -0.445 176.894 177.300 0.065 0.000 1.218 112 P CA 0.105 63.244 63.100 0.066 0.000 0.780 112 P CB 0.526 32.157 31.700 -0.115 0.000 0.901 113 T N 2.192 116.811 114.554 0.108 0.000 2.728 113 T HA 0.288 4.649 4.350 0.018 0.000 0.296 113 T C 0.154 174.914 174.700 0.100 0.000 0.940 113 T CA -0.250 61.901 62.100 0.085 0.000 1.013 113 T CB 0.190 69.109 68.868 0.085 0.000 0.912 113 T HN 0.083 nan 8.240 nan 0.000 0.484 114 V N 3.733 123.684 119.914 0.061 0.000 2.435 114 V HA 0.570 4.700 4.120 0.018 0.000 0.290 114 V C 0.060 176.182 176.094 0.047 0.000 1.030 114 V CA -0.619 61.712 62.300 0.052 0.000 0.881 114 V CB 1.774 33.588 31.823 -0.015 0.000 0.983 114 V HN 0.914 nan 8.190 nan 0.000 0.445 115 S N 5.012 120.766 115.700 0.089 0.000 2.557 115 S HA 0.654 5.135 4.470 0.018 0.000 0.291 115 S C -0.651 173.875 174.600 -0.124 0.000 1.116 115 S CA -0.377 57.810 58.200 -0.022 0.000 0.992 115 S CB 1.803 65.096 63.200 0.156 0.000 1.028 115 S HN 0.671 nan 8.310 nan 0.000 0.484 116 I N 2.924 123.304 120.570 -0.317 0.000 2.493 116 I HA 0.655 4.835 4.170 0.018 0.000 0.298 116 I C -1.814 173.988 176.117 -0.525 0.000 0.998 116 I CA -1.057 60.137 61.300 -0.176 0.000 1.137 116 I CB 0.907 38.964 38.000 0.094 0.000 1.310 116 I HN 0.553 nan 8.210 nan 0.000 0.445 117 F N 6.831 126.809 119.950 0.047 0.000 2.536 117 F HA 0.514 5.048 4.527 0.012 0.000 0.322 117 F C -2.283 173.397 175.800 -0.200 0.000 1.144 117 F CA -2.157 55.785 58.000 -0.098 0.000 0.924 117 F CB 1.315 40.270 39.000 -0.076 0.000 1.181 117 F HN 0.259 nan 8.300 nan 0.000 0.438 118 P HA 0.181 nan 4.420 nan 0.000 0.272 118 P C -2.570 174.593 177.300 -0.229 0.000 1.240 118 P CA -1.154 61.636 63.100 -0.517 0.000 0.791 118 P CB -0.049 31.177 31.700 -0.790 0.000 0.978 119 P HA 0.015 nan 4.420 nan 0.000 0.266 119 P C -0.024 177.159 177.300 -0.196 0.000 1.195 119 P CA 0.165 63.080 63.100 -0.307 0.000 0.768 119 P CB 0.081 31.446 31.700 -0.559 0.000 0.838 120 S N 1.056 116.672 115.700 -0.140 0.000 2.585 120 S HA 0.074 4.555 4.470 0.018 0.000 0.273 120 S C 1.475 176.025 174.600 -0.084 0.000 1.339 120 S CA 0.250 58.395 58.200 -0.092 0.000 1.028 120 S CB 0.276 63.432 63.200 -0.073 0.000 0.906 120 S HN 0.470 nan 8.310 nan 0.000 0.528 121 S N 1.919 117.589 115.700 -0.051 0.000 2.400 121 S HA -0.191 4.290 4.470 0.018 0.000 0.232 121 S C 1.340 175.919 174.600 -0.035 0.000 1.025 121 S CA 1.349 59.530 58.200 -0.032 0.000 0.993 121 S CB -0.829 62.363 63.200 -0.014 0.000 0.808 121 S HN 0.838 nan 8.310 nan 0.000 0.478 122 E N 1.517 121.693 120.200 -0.039 0.000 2.051 122 E HA -0.146 4.215 4.350 0.018 0.000 0.192 122 E C 2.276 178.849 176.600 -0.046 0.000 0.991 122 E CA 1.427 57.805 56.400 -0.037 0.000 0.799 122 E CB -0.381 29.297 29.700 -0.036 0.000 0.748 122 E HN 0.739 nan 8.360 nan 0.000 0.449 123 Q N 0.290 120.051 119.800 -0.065 0.000 2.079 123 Q HA -0.135 4.216 4.340 0.018 0.000 0.200 123 Q C 2.161 178.116 176.000 -0.074 0.000 0.974 123 Q CA 1.002 56.759 55.803 -0.077 0.000 0.840 123 Q CB -0.088 28.585 28.738 -0.108 0.000 0.898 123 Q HN 0.301 nan 8.270 nan 0.000 0.430 124 L N 0.164 121.339 121.223 -0.081 0.000 2.081 124 L HA -0.217 4.134 4.340 0.018 0.000 0.212 124 L C 2.343 179.199 176.870 -0.023 0.000 1.080 124 L CA 1.570 56.376 54.840 -0.058 0.000 0.754 124 L CB -0.539 41.498 42.059 -0.036 0.000 0.893 124 L HN 0.289 nan 8.230 nan 0.000 0.433 125 T N -1.275 113.267 114.554 -0.020 0.000 2.915 125 T HA -0.128 4.233 4.350 0.018 0.000 0.269 125 T C 1.964 176.656 174.700 -0.013 0.000 1.071 125 T CA 1.372 63.465 62.100 -0.010 0.000 1.132 125 T CB -0.186 68.675 68.868 -0.010 0.000 0.878 125 T HN 0.539 nan 8.240 nan 0.000 0.479 126 S N 0.406 116.093 115.700 -0.022 0.000 2.561 126 S HA 0.315 4.796 4.470 0.018 0.000 0.225 126 S C 1.867 176.456 174.600 -0.018 0.000 0.977 126 S CA 0.604 58.791 58.200 -0.022 0.000 0.926 126 S CB -0.298 62.884 63.200 -0.029 0.000 0.769 126 S HN 0.696 nan 8.310 nan 0.000 0.533 127 G N -0.261 108.530 108.800 -0.016 0.000 2.157 127 G HA2 -0.031 3.940 3.960 0.018 0.000 0.239 127 G HA3 -0.031 3.940 3.960 0.018 0.000 0.239 127 G C 0.270 175.160 174.900 -0.016 0.000 0.982 127 G CA -0.239 44.857 45.100 -0.008 0.000 0.650 127 G HN 1.149 nan 8.290 nan 0.000 0.527 128 G N -0.922 107.855 108.800 -0.039 0.000 2.473 128 G HA2 0.888 4.859 3.960 0.018 0.000 0.321 128 G HA3 0.888 4.859 3.960 0.018 0.000 0.321 128 G C -0.429 174.405 174.900 -0.110 0.000 1.200 128 G CA -0.105 44.958 45.100 -0.061 0.000 0.963 128 G HN 1.665 nan 8.290 nan 0.000 0.483 129 A N 0.661 123.391 122.820 -0.150 0.000 2.530 129 A HA 0.683 5.013 4.320 0.018 0.000 0.279 129 A C -0.310 177.104 177.584 -0.283 0.000 1.109 129 A CA -0.455 51.405 52.037 -0.296 0.000 0.763 129 A CB 1.106 19.858 19.000 -0.413 0.000 1.257 129 A HN 0.686 nan 8.150 nan 0.000 0.424 130 S N 1.078 116.618 115.700 -0.266 0.000 2.442 130 S HA 0.556 5.037 4.470 0.018 0.000 0.297 130 S C -0.041 174.419 174.600 -0.233 0.000 1.131 130 S CA -0.458 57.605 58.200 -0.229 0.000 1.092 130 S CB 1.324 64.422 63.200 -0.170 0.000 0.998 130 S HN 0.616 nan 8.310 nan 0.000 0.478 131 V N 4.203 123.978 119.914 -0.232 0.000 2.398 131 V HA 0.469 4.600 4.120 0.018 0.000 0.286 131 V C -0.175 175.930 176.094 0.018 0.000 1.026 131 V CA -0.645 61.612 62.300 -0.072 0.000 0.868 131 V CB 1.460 33.272 31.823 -0.019 0.000 0.982 131 V HN 0.643 nan 8.190 nan 0.000 0.443 132 V N 3.874 123.879 119.914 0.151 0.000 2.513 132 V HA 0.452 4.582 4.120 0.018 0.000 0.299 132 V C -0.262 175.952 176.094 0.199 0.000 1.035 132 V CA -0.475 61.869 62.300 0.073 0.000 0.889 132 V CB 1.814 33.513 31.823 -0.207 0.000 0.988 132 V HN 1.014 nan 8.190 nan 0.000 0.440 133 c N 6.370 125.040 118.600 0.116 0.000 2.364 133 c HA 0.735 5.316 4.570 0.018 0.000 0.324 133 c C -0.749 173.280 174.090 -0.102 0.000 1.234 133 c CA -0.691 55.650 56.329 0.020 0.000 1.417 133 c CB -0.295 42.144 42.510 -0.118 0.000 2.101 133 c HN 0.673 nan 8.230 nan 0.000 0.466 134 F N 5.754 125.834 119.950 0.217 0.000 2.404 134 F HA 0.676 5.213 4.527 0.018 0.000 0.339 134 F C -0.011 175.857 175.800 0.113 0.000 1.105 134 F CA -0.861 57.236 58.000 0.161 0.000 1.087 134 F CB 1.291 40.412 39.000 0.201 0.000 1.143 134 F HN 0.284 nan 8.300 nan 0.000 0.491 135 L N 4.638 126.053 121.223 0.320 0.000 2.353 135 L HA 0.424 4.775 4.340 0.018 0.000 0.270 135 L C -0.688 176.424 176.870 0.403 0.000 1.003 135 L CA -0.350 54.638 54.840 0.247 0.000 0.862 135 L CB 0.576 42.693 42.059 0.096 0.000 1.221 135 L HN 0.426 nan 8.230 nan 0.000 0.430 136 N N 2.060 120.946 118.700 0.310 0.000 2.361 136 N HA 0.385 5.136 4.740 0.018 0.000 0.302 136 N C -0.312 175.316 175.510 0.196 0.000 1.074 136 N CA -0.829 52.354 53.050 0.223 0.000 0.850 136 N CB 1.392 39.946 38.487 0.110 0.000 1.228 136 N HN 0.441 nan 8.380 nan 0.000 0.491 137 N N -0.224 118.509 118.700 0.055 0.000 2.708 137 N HA -0.206 4.544 4.740 0.018 0.000 0.255 137 N C -1.286 174.281 175.510 0.095 0.000 1.046 137 N CA 0.521 53.575 53.050 0.007 0.000 0.715 137 N CB -1.560 36.943 38.487 0.026 0.000 0.895 137 N HN 0.485 nan 8.380 nan 0.000 0.545 138 F N -1.812 118.198 119.950 0.101 0.000 2.523 138 F HA 0.841 5.378 4.527 0.017 0.000 0.329 138 F C -0.229 175.751 175.800 0.300 0.000 1.061 138 F CA -1.395 56.648 58.000 0.071 0.000 0.967 138 F CB 1.198 40.066 39.000 -0.220 0.000 1.218 138 F HN 0.016 nan 8.300 nan 0.000 0.480 139 Y N 2.351 122.908 120.300 0.428 0.000 2.482 139 Y HA 0.510 5.071 4.550 0.018 0.000 0.334 139 Y C -2.955 173.246 175.900 0.502 0.000 1.091 139 Y CA -2.399 55.966 58.100 0.442 0.000 1.027 139 Y CB 2.457 41.078 38.460 0.268 0.000 1.306 139 Y HN 0.515 nan 8.280 nan 0.000 0.446 140 P HA 0.148 nan 4.420 nan 0.000 0.279 140 P C -0.433 176.796 177.300 -0.118 0.000 1.282 140 P CA -0.174 62.441 63.100 -0.810 0.000 0.788 140 P CB 1.047 32.372 31.700 -0.624 0.000 1.139 141 K N -0.985 119.143 120.400 -0.453 0.000 2.365 141 K HA -0.038 4.293 4.320 0.018 0.000 0.199 141 K C 0.314 176.913 176.600 -0.002 0.000 1.045 141 K CA 0.618 56.625 56.287 -0.467 0.000 0.962 141 K CB -0.471 31.249 32.500 -1.300 0.000 0.759 141 K HN 0.162 nan 8.250 nan 0.000 0.469 142 D N 1.504 121.865 120.400 -0.064 0.000 2.358 142 D HA 0.222 4.872 4.640 0.018 0.000 0.258 142 D C -0.953 175.376 176.300 0.048 0.000 1.223 142 D CA 0.048 54.020 54.000 -0.046 0.000 0.886 142 D CB 0.379 41.113 40.800 -0.110 0.000 1.120 142 D HN 0.334 nan 8.370 nan 0.000 0.482 143 I N 2.952 123.544 120.570 0.037 0.000 2.918 143 I HA 0.379 4.559 4.170 0.018 0.000 0.301 143 I C -1.478 174.649 176.117 0.017 0.000 1.312 143 I CA -0.837 60.453 61.300 -0.017 0.000 1.007 143 I CB 1.811 39.616 38.000 -0.325 0.000 1.281 143 I HN 0.264 nan 8.210 nan 0.000 0.440 144 N N 3.808 122.500 118.700 -0.014 0.000 2.249 144 N HA 0.656 5.406 4.740 0.018 0.000 0.296 144 N C -1.752 173.740 175.510 -0.029 0.000 1.051 144 N CA -0.468 52.590 53.050 0.014 0.000 0.815 144 N CB 2.738 41.227 38.487 0.005 0.000 1.487 144 N HN 0.157 nan 8.380 nan 0.000 0.475 145 V N 1.487 121.394 119.914 -0.012 0.000 2.540 145 V HA 0.470 4.601 4.120 0.018 0.000 0.302 145 V C -0.338 175.702 176.094 -0.090 0.000 1.035 145 V CA -0.695 61.544 62.300 -0.101 0.000 0.873 145 V CB 1.585 33.332 31.823 -0.127 0.000 0.992 145 V HN 0.572 nan 8.190 nan 0.000 0.428 146 K N 3.493 123.796 120.400 -0.160 0.000 2.292 146 K HA 0.501 4.832 4.320 0.018 0.000 0.257 146 K C -1.601 174.883 176.600 -0.194 0.000 0.940 146 K CA -0.521 55.713 56.287 -0.089 0.000 0.811 146 K CB 1.396 33.866 32.500 -0.050 0.000 1.120 146 K HN 0.595 nan 8.250 nan 0.000 0.428 147 W N 3.200 124.494 121.300 -0.009 0.000 2.449 147 W HA 0.417 5.087 4.660 0.017 0.000 0.331 147 W C -0.252 176.243 176.519 -0.040 0.000 1.119 147 W CA -0.431 56.906 57.345 -0.013 0.000 1.240 147 W CB 1.423 30.885 29.460 0.002 0.000 1.251 147 W HN 0.274 nan 8.180 nan 0.000 0.576 148 K N 3.707 124.232 120.400 0.208 0.000 2.482 148 K HA 0.544 4.875 4.320 0.018 0.000 0.251 148 K C -1.134 175.447 176.600 -0.032 0.000 0.936 148 K CA -0.832 55.484 56.287 0.049 0.000 0.791 148 K CB 2.232 34.719 32.500 -0.021 0.000 1.213 148 K HN 0.331 nan 8.250 nan 0.000 0.428 149 I N 2.775 123.238 120.570 -0.177 0.000 2.382 149 I HA 0.120 4.301 4.170 0.018 0.000 0.285 149 I C -0.600 175.280 176.117 -0.396 0.000 1.007 149 I CA -0.484 60.545 61.300 -0.451 0.000 1.142 149 I CB 1.454 39.087 38.000 -0.611 0.000 1.289 149 I HN 0.685 nan 8.210 nan 0.000 0.453 150 D N 5.400 125.589 120.400 -0.353 0.000 2.723 150 D HA -0.190 4.461 4.640 0.018 0.000 0.236 150 D C 1.167 177.390 176.300 -0.129 0.000 1.138 150 D CA 1.689 55.573 54.000 -0.193 0.000 0.676 150 D CB -0.902 39.838 40.800 -0.101 0.000 1.069 150 D HN 1.142 nan 8.370 nan 0.000 0.430 151 G N -1.614 107.112 108.800 -0.124 0.000 2.205 151 G HA2 -0.310 3.661 3.960 0.018 0.000 0.261 151 G HA3 -0.310 3.661 3.960 0.018 0.000 0.261 151 G C 0.398 175.258 174.900 -0.067 0.000 0.980 151 G CA 0.516 45.567 45.100 -0.080 0.000 0.632 151 G HN 0.606 nan 8.290 nan 0.000 0.533 152 S N 0.405 116.054 115.700 -0.085 0.000 2.462 152 S HA 0.516 4.996 4.470 0.018 0.000 0.294 152 S C 0.057 174.627 174.600 -0.050 0.000 1.144 152 S CA -0.456 57.706 58.200 -0.063 0.000 1.088 152 S CB 2.069 65.227 63.200 -0.071 0.000 1.009 152 S HN 0.523 nan 8.310 nan 0.000 0.484 153 E N 1.621 121.810 120.200 -0.019 0.000 2.384 153 E HA 0.122 4.482 4.350 0.018 0.000 0.266 153 E C -0.212 176.399 176.600 0.018 0.000 1.012 153 E CA -0.234 56.174 56.400 0.014 0.000 0.901 153 E CB 0.492 30.204 29.700 0.019 0.000 0.967 153 E HN 0.320 nan 8.360 nan 0.000 0.435 154 R N 3.166 123.702 120.500 0.061 0.000 2.360 154 R HA 0.147 4.498 4.340 0.018 0.000 0.318 154 R C 0.095 176.446 176.300 0.086 0.000 0.950 154 R CA -0.039 56.088 56.100 0.045 0.000 0.837 154 R CB 0.974 31.283 30.300 0.016 0.000 1.165 154 R HN 0.672 nan 8.270 nan 0.000 0.458 155 Q N 1.521 121.354 119.800 0.055 0.000 2.387 155 Q HA 0.239 4.590 4.340 0.018 0.000 0.212 155 Q C -0.118 175.910 176.000 0.045 0.000 0.925 155 Q CA 0.313 56.157 55.803 0.068 0.000 0.901 155 Q CB 0.433 29.203 28.738 0.054 0.000 1.020 155 Q HN 0.593 nan 8.270 nan 0.000 0.545 156 N N -0.092 118.619 118.700 0.018 0.000 2.513 156 N HA 0.171 4.921 4.740 0.018 0.000 0.274 156 N C 0.278 175.770 175.510 -0.030 0.000 1.189 156 N CA 0.920 53.971 53.050 0.003 0.000 0.975 156 N CB 1.157 39.645 38.487 0.002 0.000 1.157 156 N HN 0.393 nan 8.380 nan 0.000 0.465 157 G N -0.223 108.556 108.800 -0.035 0.000 2.137 157 G HA2 -0.226 3.745 3.960 0.018 0.000 0.237 157 G HA3 -0.226 3.745 3.960 0.018 0.000 0.237 157 G C -0.353 174.479 174.900 -0.114 0.000 1.002 157 G CA -0.215 44.843 45.100 -0.071 0.000 0.702 157 G HN 0.413 nan 8.290 nan 0.000 0.515 158 V N 0.671 120.542 119.914 -0.071 0.000 2.459 158 V HA 0.731 4.862 4.120 0.018 0.000 0.295 158 V C 0.396 176.478 176.094 -0.020 0.000 1.029 158 V CA -0.786 61.474 62.300 -0.067 0.000 0.874 158 V CB 1.999 33.841 31.823 0.032 0.000 0.985 158 V HN 0.460 nan 8.190 nan 0.000 0.438 159 L N 5.412 126.612 121.223 -0.038 0.000 2.298 159 L HA 0.582 4.933 4.340 0.018 0.000 0.284 159 L C -0.324 176.498 176.870 -0.080 0.000 1.013 159 L CA -0.066 54.750 54.840 -0.041 0.000 0.824 159 L CB 0.906 42.935 42.059 -0.050 0.000 1.221 159 L HN 0.709 nan 8.230 nan 0.000 0.418 160 N N 2.756 121.362 118.700 -0.157 0.000 2.405 160 N HA 0.555 5.306 4.740 0.018 0.000 0.299 160 N C -1.354 173.731 175.510 -0.708 0.000 1.075 160 N CA -0.561 52.210 53.050 -0.464 0.000 0.884 160 N CB 1.956 40.094 38.487 -0.581 0.000 1.194 160 N HN 0.436 nan 8.380 nan 0.000 0.491 161 S N 1.049 116.260 115.700 -0.815 0.000 2.546 161 S HA 0.560 5.041 4.470 0.018 0.000 0.274 161 S C -1.926 172.364 174.600 -0.517 0.000 1.121 161 S CA -0.664 57.224 58.200 -0.521 0.000 0.887 161 S CB 0.863 63.982 63.200 -0.137 0.000 1.094 161 S HN 0.488 nan 8.310 nan 0.000 0.474 162 W N 2.831 124.209 121.300 0.129 0.000 2.883 162 W HA 0.339 5.011 4.660 0.021 0.000 0.335 162 W C 0.191 176.784 176.519 0.123 0.000 1.083 162 W CA -0.818 56.617 57.345 0.150 0.000 1.233 162 W CB 1.467 31.016 29.460 0.148 0.000 1.412 162 W HN 0.777 nan 8.180 nan 0.000 0.490 163 T N -1.137 113.605 114.554 0.313 0.000 2.849 163 T HA 0.214 4.575 4.350 0.018 0.000 0.284 163 T C 0.068 174.907 174.700 0.232 0.000 1.004 163 T CA -0.486 61.733 62.100 0.198 0.000 1.021 163 T CB 1.460 70.384 68.868 0.095 0.000 1.013 163 T HN 0.130 nan 8.240 nan 0.000 0.527 164 D N 0.413 120.897 120.400 0.138 0.000 2.398 164 D HA 0.149 4.800 4.640 0.018 0.000 0.247 164 D C 0.352 176.624 176.300 -0.046 0.000 1.227 164 D CA -0.375 53.696 54.000 0.119 0.000 0.980 164 D CB 0.294 41.131 40.800 0.060 0.000 1.106 164 D HN 0.707 nan 8.370 nan 0.000 0.493 165 Q N 0.556 120.253 119.800 -0.171 0.000 2.300 165 Q HA -0.003 4.348 4.340 0.018 0.000 0.280 165 Q C -0.697 175.123 176.000 -0.300 0.000 1.033 165 Q CA -0.075 55.389 55.803 -0.565 0.000 0.903 165 Q CB 0.499 28.984 28.738 -0.421 0.000 1.195 165 Q HN 0.287 nan 8.270 nan 0.000 0.386 166 D N 1.346 121.555 120.400 -0.318 0.000 2.424 166 D HA 0.006 4.656 4.640 0.018 0.000 0.244 166 D C 0.278 176.500 176.300 -0.130 0.000 1.134 166 D CA 0.282 54.176 54.000 -0.177 0.000 0.881 166 D CB 0.944 41.648 40.800 -0.159 0.000 1.191 166 D HN 0.519 nan 8.370 nan 0.000 0.445 167 S N 2.316 117.967 115.700 -0.083 0.000 2.453 167 S HA -0.074 4.406 4.470 0.018 0.000 0.231 167 S C 1.383 175.958 174.600 -0.042 0.000 1.005 167 S CA 0.751 58.920 58.200 -0.052 0.000 0.949 167 S CB 0.060 63.241 63.200 -0.032 0.000 0.774 167 S HN 0.482 nan 8.310 nan 0.000 0.510 168 K N 0.896 121.266 120.400 -0.050 0.000 2.172 168 K HA 0.029 4.359 4.320 0.018 0.000 0.203 168 K C 1.179 177.750 176.600 -0.048 0.000 1.040 168 K CA 1.218 57.483 56.287 -0.038 0.000 0.974 168 K CB -0.013 32.468 32.500 -0.032 0.000 0.857 168 K HN 0.304 nan 8.250 nan 0.000 0.464 169 D N -0.706 119.655 120.400 -0.065 0.000 2.398 169 D HA 0.051 4.702 4.640 0.018 0.000 0.210 169 D C -0.143 176.098 176.300 -0.099 0.000 1.094 169 D CA 0.030 53.989 54.000 -0.069 0.000 0.839 169 D CB 0.522 41.290 40.800 -0.054 0.000 0.963 169 D HN -0.081 nan 8.370 nan 0.000 0.506 170 S N -0.856 114.768 115.700 -0.127 0.000 3.476 170 S HA -0.185 4.295 4.470 0.018 0.000 0.309 170 S C 0.601 175.088 174.600 -0.188 0.000 1.222 170 S CA 1.081 59.182 58.200 -0.165 0.000 0.922 170 S CB -2.703 60.408 63.200 -0.148 0.000 1.023 170 S HN 0.858 nan 8.310 nan 0.000 0.591 171 T N -1.553 112.878 114.554 -0.205 0.000 2.910 171 T HA 0.766 5.127 4.350 0.018 0.000 0.279 171 T C -0.313 174.088 174.700 -0.499 0.000 0.989 171 T CA -0.644 61.352 62.100 -0.172 0.000 0.968 171 T CB 1.026 69.846 68.868 -0.082 0.000 1.135 171 T HN 0.178 nan 8.240 nan 0.000 0.562 172 Y N -0.863 119.220 120.300 -0.362 0.000 2.562 172 Y HA 0.672 5.232 4.550 0.017 0.000 0.343 172 Y C 0.420 175.820 175.900 -0.832 0.000 1.025 172 Y CA -0.824 56.947 58.100 -0.547 0.000 1.082 172 Y CB 2.694 40.772 38.460 -0.636 0.000 1.264 172 Y HN 0.794 nan 8.280 nan 0.000 0.478 173 S N 2.177 117.746 115.700 -0.219 0.000 2.627 173 S HA 0.717 5.198 4.470 0.018 0.000 0.283 173 S C -1.377 173.405 174.600 0.302 0.000 1.127 173 S CA -0.922 57.294 58.200 0.026 0.000 0.863 173 S CB 2.166 65.392 63.200 0.044 0.000 1.121 173 S HN 0.650 nan 8.310 nan 0.000 0.479 174 M N 2.240 122.085 119.600 0.409 0.000 2.484 174 M HA 0.559 5.050 4.480 0.018 0.000 0.289 174 M C -1.620 174.789 176.300 0.182 0.000 1.206 174 M CA -0.396 55.046 55.300 0.235 0.000 0.892 174 M CB 2.048 34.822 32.600 0.289 0.000 1.712 174 M HN 0.776 nan 8.290 nan 0.000 0.462 175 S N 1.907 117.622 115.700 0.025 0.000 2.500 175 S HA 0.750 5.231 4.470 0.018 0.000 0.301 175 S C -1.080 173.471 174.600 -0.082 0.000 1.092 175 S CA -0.625 57.620 58.200 0.075 0.000 1.030 175 S CB 1.937 65.236 63.200 0.165 0.000 1.031 175 S HN 0.671 nan 8.310 nan 0.000 0.483 176 S N 1.683 117.379 115.700 -0.007 0.000 2.532 176 S HA 0.725 5.206 4.470 0.018 0.000 0.299 176 S C -1.107 173.630 174.600 0.229 0.000 1.105 176 S CA -0.415 57.854 58.200 0.115 0.000 1.018 176 S CB 1.283 64.619 63.200 0.228 0.000 1.021 176 S HN 0.830 nan 8.310 nan 0.000 0.483 177 T N 4.907 119.521 114.554 0.099 0.000 2.847 177 T HA 0.421 4.782 4.350 0.018 0.000 0.291 177 T C -1.084 173.470 174.700 -0.244 0.000 0.998 177 T CA -0.408 61.663 62.100 -0.048 0.000 0.967 177 T CB 1.052 69.865 68.868 -0.092 0.000 0.954 177 T HN 0.498 nan 8.240 nan 0.000 0.441 178 L N 4.094 124.956 121.223 -0.602 0.000 2.265 178 L HA 0.585 4.936 4.340 0.018 0.000 0.289 178 L C -0.291 176.321 176.870 -0.430 0.000 1.033 178 L CA 0.219 54.605 54.840 -0.757 0.000 0.814 178 L CB 0.867 42.022 42.059 -1.507 0.000 1.203 178 L HN 0.562 nan 8.230 nan 0.000 0.423 179 T N 6.733 121.125 114.554 -0.270 0.000 2.772 179 T HA 0.590 4.951 4.350 0.018 0.000 0.288 179 T C -0.117 174.510 174.700 -0.122 0.000 0.994 179 T CA -0.337 61.654 62.100 -0.180 0.000 0.951 179 T CB 0.570 69.358 68.868 -0.133 0.000 0.933 179 T HN 0.437 nan 8.240 nan 0.000 0.447 180 L N 2.144 123.314 121.223 -0.089 0.000 2.304 180 L HA 0.644 4.994 4.340 0.018 0.000 0.268 180 L C 1.139 178.008 176.870 -0.001 0.000 1.010 180 L CA -1.368 53.466 54.840 -0.010 0.000 0.813 180 L CB 1.363 43.474 42.059 0.085 0.000 1.315 180 L HN 0.599 nan 8.230 nan 0.000 0.445 181 T N -2.988 111.587 114.554 0.035 0.000 2.898 181 T HA 0.069 4.430 4.350 0.018 0.000 0.301 181 T C 0.863 175.610 174.700 0.077 0.000 1.049 181 T CA -0.472 61.650 62.100 0.036 0.000 1.095 181 T CB 1.342 70.233 68.868 0.039 0.000 0.976 181 T HN 0.714 nan 8.240 nan 0.000 0.539 182 K N 0.679 121.114 120.400 0.059 0.000 2.057 182 K HA -0.181 4.149 4.320 0.018 0.000 0.207 182 K C 1.355 178.048 176.600 0.155 0.000 1.049 182 K CA 1.842 58.191 56.287 0.104 0.000 0.931 182 K CB -0.328 32.207 32.500 0.058 0.000 0.714 182 K HN 0.655 nan 8.250 nan 0.000 0.440 183 D N 0.773 121.231 120.400 0.097 0.000 2.117 183 D HA -0.163 4.487 4.640 0.018 0.000 0.197 183 D C 1.827 178.182 176.300 0.092 0.000 0.987 183 D CA 0.998 55.045 54.000 0.077 0.000 0.829 183 D CB -0.060 40.767 40.800 0.045 0.000 0.961 183 D HN 0.369 nan 8.370 nan 0.000 0.460 184 E N -0.523 119.750 120.200 0.121 0.000 2.106 184 E HA -0.171 4.190 4.350 0.018 0.000 0.192 184 E C 2.005 178.767 176.600 0.270 0.000 0.984 184 E CA 0.314 56.809 56.400 0.159 0.000 0.806 184 E CB -0.059 29.741 29.700 0.166 0.000 0.750 184 E HN 0.298 nan 8.360 nan 0.000 0.458 185 Y N 1.956 122.353 120.300 0.161 0.000 2.165 185 Y HA -0.204 4.347 4.550 0.002 0.000 0.286 185 Y C 1.684 177.724 175.900 0.232 0.000 1.155 185 Y CA 1.924 60.152 58.100 0.213 0.000 1.164 185 Y CB -0.030 38.462 38.460 0.054 0.000 0.978 185 Y HN 0.021 nan 8.280 nan 0.000 0.513 186 E N -0.488 119.744 120.200 0.053 0.000 2.482 186 E HA -0.087 4.274 4.350 0.018 0.000 0.196 186 E C 1.996 178.549 176.600 -0.078 0.000 1.047 186 E CA 0.207 56.572 56.400 -0.058 0.000 0.869 186 E CB 0.014 29.735 29.700 0.035 0.000 0.836 186 E HN 0.524 nan 8.360 nan 0.000 0.520 187 R N -0.102 120.342 120.500 -0.093 0.000 2.200 187 R HA 0.053 4.403 4.340 0.018 0.000 0.208 187 R C 0.757 176.813 176.300 -0.407 0.000 1.033 187 R CA 0.587 56.538 56.100 -0.250 0.000 1.000 187 R CB 0.224 30.327 30.300 -0.329 0.000 0.906 187 R HN 0.162 nan 8.270 nan 0.000 0.462 188 H N -1.398 117.629 119.070 -0.072 0.000 2.651 188 H HA 0.149 4.715 4.556 0.017 0.000 0.353 188 H C 0.153 175.391 175.328 -0.149 0.000 1.178 188 H CA -0.544 55.413 56.048 -0.151 0.000 1.224 188 H CB 1.934 31.533 29.762 -0.272 0.000 1.702 188 H HN -0.099 nan 8.280 nan 0.000 0.550 189 N N -0.185 118.479 118.700 -0.060 0.000 2.571 189 N HA -0.073 4.678 4.740 0.018 0.000 0.195 189 N C -0.039 175.417 175.510 -0.091 0.000 1.040 189 N CA 0.230 53.257 53.050 -0.039 0.000 0.890 189 N CB 0.646 39.113 38.487 -0.034 0.000 1.233 189 N HN 0.310 nan 8.380 nan 0.000 0.435 190 S N -0.264 115.273 115.700 -0.272 0.000 2.457 190 S HA 0.421 4.902 4.470 0.018 0.000 0.289 190 S C -1.621 172.611 174.600 -0.613 0.000 1.163 190 S CA -0.438 57.578 58.200 -0.307 0.000 1.078 190 S CB -0.065 63.013 63.200 -0.202 0.000 0.987 190 S HN 0.238 nan 8.310 nan 0.000 0.482 191 Y N 2.254 122.284 120.300 -0.449 0.000 2.361 191 Y HA 0.470 5.033 4.550 0.021 0.000 0.337 191 Y C 0.414 176.172 175.900 -0.237 0.000 0.965 191 Y CA -0.666 57.213 58.100 -0.368 0.000 1.091 191 Y CB 2.428 40.523 38.460 -0.608 0.000 1.182 191 Y HN 0.461 nan 8.280 nan 0.000 0.450 192 T N 2.528 117.136 114.554 0.090 0.000 2.916 192 T HA 0.443 4.804 4.350 0.018 0.000 0.298 192 T C -1.144 173.488 174.700 -0.114 0.000 1.031 192 T CA -0.753 61.346 62.100 -0.002 0.000 0.993 192 T CB 0.638 69.471 68.868 -0.057 0.000 1.045 192 T HN 0.760 nan 8.240 nan 0.000 0.454 193 c N 2.142 120.538 118.600 -0.341 0.000 2.345 193 c HA 0.807 5.388 4.570 0.018 0.000 0.323 193 c C -0.310 173.549 174.090 -0.384 0.000 1.276 193 c CA -0.867 55.039 56.329 -0.705 0.000 1.543 193 c CB 0.094 41.916 42.510 -1.146 0.000 2.211 193 c HN 0.899 nan 8.230 nan 0.000 0.493 194 E N 2.136 122.131 120.200 -0.341 0.000 2.176 194 E HA 0.588 4.949 4.350 0.018 0.000 0.267 194 E C -0.535 175.952 176.600 -0.188 0.000 0.893 194 E CA -0.331 55.948 56.400 -0.202 0.000 0.761 194 E CB 2.131 31.748 29.700 -0.138 0.000 1.133 194 E HN 0.942 nan 8.360 nan 0.000 0.409 195 A N 2.902 125.633 122.820 -0.149 0.000 2.260 195 A HA 0.410 4.741 4.320 0.018 0.000 0.314 195 A C -0.173 177.361 177.584 -0.084 0.000 1.257 195 A CA -0.510 51.445 52.037 -0.135 0.000 0.871 195 A CB 0.713 19.620 19.000 -0.155 0.000 1.166 195 A HN 0.472 nan 8.150 nan 0.000 0.522 196 T N 3.688 118.203 114.554 -0.065 0.000 2.744 196 T HA 0.480 4.841 4.350 0.018 0.000 0.291 196 T C -0.496 174.212 174.700 0.014 0.000 0.957 196 T CA 0.135 62.218 62.100 -0.028 0.000 1.002 196 T CB -0.048 68.800 68.868 -0.033 0.000 0.919 196 T HN 0.714 nan 8.240 nan 0.000 0.468 197 H N 2.099 121.109 119.070 -0.099 0.000 3.012 197 H HA 0.228 4.796 4.556 0.018 0.000 0.367 197 H C 0.670 175.967 175.328 -0.051 0.000 1.211 197 H CA -0.723 55.265 56.048 -0.101 0.000 1.139 197 H CB 1.811 31.490 29.762 -0.138 0.000 1.838 197 H HN 0.624 nan 8.280 nan 0.000 0.550 198 K N 0.676 120.766 120.400 -0.518 0.000 2.360 198 K HA -0.088 4.243 4.320 0.018 0.000 0.201 198 K C 1.025 177.554 176.600 -0.120 0.000 1.046 198 K CA 1.885 58.005 56.287 -0.278 0.000 0.945 198 K CB -0.098 32.224 32.500 -0.296 0.000 0.750 198 K HN 0.488 nan 8.250 nan 0.000 0.464 199 T N -1.266 113.280 114.554 -0.014 0.000 3.035 199 T HA -0.050 4.311 4.350 0.018 0.000 0.268 199 T C 0.925 175.675 174.700 0.084 0.000 1.109 199 T CA 0.385 62.557 62.100 0.120 0.000 1.119 199 T CB -0.256 68.782 68.868 0.285 0.000 0.900 199 T HN 0.327 nan 8.240 nan 0.000 0.503 200 S N 0.483 116.220 115.700 0.062 0.000 2.541 200 S HA 0.487 4.967 4.470 0.018 0.000 0.280 200 S C 0.890 175.497 174.600 0.011 0.000 1.112 200 S CA -0.245 57.977 58.200 0.036 0.000 0.925 200 S CB 1.841 65.065 63.200 0.039 0.000 1.067 200 S HN 0.286 nan 8.310 nan 0.000 0.479 201 T N -0.777 113.780 114.554 0.005 0.000 2.951 201 T HA 0.098 4.459 4.350 0.018 0.000 0.268 201 T C 0.917 175.613 174.700 -0.007 0.000 1.073 201 T CA 0.859 62.956 62.100 -0.004 0.000 1.134 201 T CB -0.637 68.229 68.868 -0.003 0.000 0.884 201 T HN 1.012 nan 8.240 nan 0.000 0.479 202 S N 1.958 117.656 115.700 -0.004 0.000 2.537 202 S HA 0.667 5.148 4.470 0.018 0.000 0.301 202 S C -3.078 171.515 174.600 -0.011 0.000 1.092 202 S CA -1.842 56.353 58.200 -0.009 0.000 1.048 202 S CB 1.898 65.093 63.200 -0.009 0.000 1.053 202 S HN 0.124 nan 8.310 nan 0.000 0.501 203 P HA 0.248 nan 4.420 nan 0.000 0.272 203 P C -0.561 176.718 177.300 -0.034 0.000 1.223 203 P CA -0.529 62.553 63.100 -0.030 0.000 0.784 203 P CB 0.323 31.996 31.700 -0.045 0.000 0.923 204 I N 2.536 123.081 120.570 -0.041 0.000 2.379 204 I HA 0.095 4.276 4.170 0.018 0.000 0.290 204 I C 0.331 176.409 176.117 -0.065 0.000 1.063 204 I CA -0.338 60.936 61.300 -0.043 0.000 1.351 204 I CB 0.359 38.333 38.000 -0.042 0.000 1.410 204 I HN 0.042 nan 8.210 nan 0.000 0.505 205 V N 7.770 127.651 119.914 -0.055 0.000 2.384 205 V HA 0.429 4.560 4.120 0.018 0.000 0.287 205 V C 0.212 176.273 176.094 -0.055 0.000 1.020 205 V CA -0.856 61.404 62.300 -0.067 0.000 0.850 205 V CB 1.689 33.480 31.823 -0.052 0.000 0.987 205 V HN 0.548 nan 8.190 nan 0.000 0.436 206 K N 2.598 122.955 120.400 -0.071 0.000 2.324 206 K HA 0.793 5.124 4.320 0.018 0.000 0.253 206 K C -0.554 176.037 176.600 -0.015 0.000 0.932 206 K CA -0.346 55.918 56.287 -0.039 0.000 0.799 206 K CB 2.256 34.726 32.500 -0.049 0.000 1.154 206 K HN 0.692 nan 8.250 nan 0.000 0.425 207 S N 1.928 117.651 115.700 0.038 0.000 2.607 207 S HA 0.842 5.323 4.470 0.018 0.000 0.273 207 S C -1.752 172.959 174.600 0.185 0.000 1.148 207 S CA -0.757 57.477 58.200 0.057 0.000 0.833 207 S CB 0.742 63.937 63.200 -0.008 0.000 1.130 207 S HN 0.453 nan 8.310 nan 0.000 0.470 208 F N 0.708 120.721 119.950 0.104 0.000 2.645 208 F HA 0.711 5.249 4.527 0.019 0.000 0.310 208 F C -1.183 174.707 175.800 0.150 0.000 1.102 208 F CA -1.049 57.013 58.000 0.103 0.000 0.952 208 F CB 0.871 39.927 39.000 0.094 0.000 1.326 208 F HN 0.373 nan 8.300 nan 0.000 0.456 209 N N 1.740 120.616 118.700 0.293 0.000 2.419 209 N HA 0.255 5.006 4.740 0.018 0.000 0.277 209 N C -0.892 174.843 175.510 0.374 0.000 1.006 209 N CA -0.647 52.523 53.050 0.200 0.000 0.923 209 N CB 1.859 40.416 38.487 0.117 0.000 1.140 209 N HN 0.725 nan 8.380 nan 0.000 0.488 210 R N 2.668 123.367 120.500 0.332 0.000 2.474 210 R HA 0.052 4.403 4.340 0.018 0.000 0.339 210 R C -0.714 175.691 176.300 0.174 0.000 1.033 210 R CA 0.704 56.991 56.100 0.311 0.000 0.997 210 R CB -0.605 29.753 30.300 0.096 0.000 0.963 210 R HN 0.665 nan 8.270 nan 0.000 0.438 211 N N 0.000 118.805 118.700 0.176 0.000 1.763 211 N HA 0.000 4.751 4.740 0.018 0.000 0.220 211 N CA 0.000 53.115 53.050 0.109 0.000 0.885 211 N CB 0.000 38.546 38.487 0.098 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667