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 1jt9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLIPLTTAE QVGKWAARHI VNRINAFKPT ADRPFVLGLP TGGTPMTTYK DATA SEQUENCE ALVEMHKAGQ VSFKHVVTFN MDEYVGLPKE HPESYYSFMH RNFFDHVDIP DATA SEQUENCE AENINLLNGN APDIDAECRQ YEEKIRSYGK IHLFMGGVGN DGHIAFNEPA DATA SEQUENCE SSLASRTRIK TLXXXXXXXX XXXXXXXXXX XPKYALTVGV GTLLDAEEVM DATA SEQUENCE ILVLGSQKAL ALQAAVEGCV NHMWTISCLQ LHPKAIMVCD EPSTMELKVK DATA SEQUENCE TLRYFNELEA ENIKGL 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 0.000 176.346 176.300 0.076 0.000 1.140 1 M CA 0.000 55.345 55.300 0.075 0.000 0.988 1 M CB 0.000 32.624 32.600 0.039 0.000 1.302 2 R N 2.090 122.581 120.500 -0.016 0.000 2.664 2 R HA 0.825 5.165 4.340 0.000 0.000 0.286 2 R C -1.620 174.501 176.300 -0.299 0.000 0.967 2 R CA -0.948 55.112 56.100 -0.067 0.000 0.933 2 R CB 2.233 32.508 30.300 -0.041 0.000 1.146 2 R HN 0.569 nan 8.270 nan 0.000 0.468 3 L N 3.735 124.665 121.223 -0.488 0.000 2.404 3 L HA 0.427 4.767 4.340 0.000 0.000 0.272 3 L C -1.333 175.260 176.870 -0.462 0.000 0.980 3 L CA -0.483 53.962 54.840 -0.658 0.000 0.836 3 L CB 1.607 42.902 42.059 -1.273 0.000 1.238 3 L HN 0.503 nan 8.230 nan 0.000 0.408 4 I N 7.002 127.275 120.570 -0.494 0.000 2.307 4 I HA 0.361 4.531 4.170 0.000 0.000 0.287 4 I C -2.264 173.611 176.117 -0.404 0.000 1.054 4 I CA -2.214 58.748 61.300 -0.564 0.000 1.218 4 I CB 0.803 38.134 38.000 -1.115 0.000 1.398 4 I HN 0.431 nan 8.210 nan 0.000 0.475 5 P HA 0.472 nan 4.420 nan 0.000 0.291 5 P C -0.516 176.700 177.300 -0.140 0.000 1.340 5 P CA -0.166 62.835 63.100 -0.165 0.000 0.799 5 P CB 0.946 32.599 31.700 -0.079 0.000 0.917 6 L N 1.803 122.947 121.223 -0.132 0.000 2.271 6 L HA 0.519 4.859 4.340 0.000 0.000 0.265 6 L C 1.472 178.312 176.870 -0.051 0.000 1.013 6 L CA -0.579 54.212 54.840 -0.083 0.000 0.820 6 L CB 1.168 43.178 42.059 -0.081 0.000 1.352 6 L HN 0.131 nan 8.230 nan 0.000 0.443 7 T N -1.688 112.850 114.554 -0.026 0.000 2.866 7 T HA 0.023 4.373 4.350 0.000 0.000 0.250 7 T C 0.573 175.265 174.700 -0.014 0.000 1.033 7 T CA 0.975 63.065 62.100 -0.017 0.000 1.145 7 T CB 0.063 68.927 68.868 -0.006 0.000 0.866 7 T HN 0.786 nan 8.240 nan 0.000 0.434 8 T N -0.951 113.599 114.554 -0.006 0.000 2.950 8 T HA 0.771 5.121 4.350 0.000 0.000 0.288 8 T C 1.452 176.152 174.700 -0.000 0.000 1.035 8 T CA -0.306 61.793 62.100 -0.002 0.000 1.028 8 T CB 1.751 70.623 68.868 0.006 0.000 1.109 8 T HN 0.033 nan 8.240 nan 0.000 0.514 9 A N 0.425 123.245 122.820 0.000 0.000 1.933 9 A HA -0.045 4.275 4.320 0.000 0.000 0.218 9 A C 2.174 179.765 177.584 0.012 0.000 1.175 9 A CA 1.930 53.968 52.037 0.002 0.000 0.628 9 A CB -1.151 17.851 19.000 0.004 0.000 0.814 9 A HN 0.921 nan 8.150 nan 0.000 0.444 10 E N -0.025 120.185 120.200 0.016 0.000 2.150 10 E HA -0.158 4.192 4.350 0.000 0.000 0.193 10 E C 2.154 178.776 176.600 0.036 0.000 0.985 10 E CA 1.461 57.874 56.400 0.023 0.000 0.814 10 E CB -0.244 29.468 29.700 0.020 0.000 0.752 10 E HN 0.745 nan 8.360 nan 0.000 0.466 11 Q N -0.767 119.056 119.800 0.040 0.000 2.083 11 Q HA -0.070 4.270 4.340 0.000 0.000 0.198 11 Q C 2.219 178.279 176.000 0.099 0.000 0.969 11 Q CA 1.306 57.149 55.803 0.066 0.000 0.838 11 Q CB 0.089 28.857 28.738 0.051 0.000 0.900 11 Q HN 0.182 nan 8.270 nan 0.000 0.436 12 V N 0.626 120.574 119.914 0.058 0.000 2.287 12 V HA -0.239 3.881 4.120 0.000 0.000 0.248 12 V C 2.241 178.397 176.094 0.103 0.000 1.053 12 V CA 2.113 64.451 62.300 0.063 0.000 1.027 12 V CB -1.167 30.656 31.823 -0.001 0.000 0.646 12 V HN 0.551 nan 8.190 nan 0.000 0.447 13 G N -0.517 108.316 108.800 0.055 0.000 2.418 13 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 13 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 13 G C 1.667 176.601 174.900 0.057 0.000 1.158 13 G CA 0.895 46.013 45.100 0.031 0.000 0.771 13 G HN 0.483 nan 8.290 nan 0.000 0.545 14 K N -1.029 119.417 120.400 0.077 0.000 2.097 14 K HA -0.085 4.235 4.320 0.000 0.000 0.205 14 K C 2.114 178.762 176.600 0.081 0.000 1.050 14 K CA 0.963 57.290 56.287 0.067 0.000 0.938 14 K CB -0.215 32.323 32.500 0.064 0.000 0.718 14 K HN 0.476 nan 8.250 nan 0.000 0.442 15 W N 1.279 122.577 121.300 -0.002 0.000 2.379 15 W HA -0.161 4.499 4.660 -0.000 0.000 0.307 15 W C 2.243 178.776 176.519 0.023 0.000 1.200 15 W CA 1.940 59.288 57.345 0.006 0.000 1.297 15 W CB -0.165 29.286 29.460 -0.016 0.000 1.140 15 W HN 0.063 nan 8.180 nan 0.000 0.507 16 A N 0.489 123.522 122.820 0.354 0.000 1.902 16 A HA -0.111 4.209 4.320 0.000 0.000 0.217 16 A C 2.032 179.659 177.584 0.071 0.000 1.181 16 A CA 2.506 54.694 52.037 0.251 0.000 0.623 16 A CB -1.534 17.557 19.000 0.152 0.000 0.818 16 A HN 0.362 nan 8.150 nan 0.000 0.443 17 A N -0.327 122.505 122.820 0.020 0.000 1.877 17 A HA -0.195 4.125 4.320 0.000 0.000 0.216 17 A C 2.270 179.829 177.584 -0.042 0.000 1.186 17 A CA 1.852 53.888 52.037 -0.001 0.000 0.620 17 A CB -0.541 18.468 19.000 0.015 0.000 0.822 17 A HN 0.555 nan 8.150 nan 0.000 0.443 18 R N -1.567 118.866 120.500 -0.113 0.000 2.096 18 R HA -0.229 4.111 4.340 0.000 0.000 0.235 18 R C 2.157 178.310 176.300 -0.244 0.000 1.127 18 R CA 1.970 57.956 56.100 -0.189 0.000 0.968 18 R CB -0.444 29.695 30.300 -0.269 0.000 0.861 18 R HN 0.737 nan 8.270 nan 0.000 0.440 19 H N 0.202 119.022 119.070 -0.416 0.000 2.353 19 H HA -0.041 4.515 4.556 0.000 0.000 0.300 19 H C 1.873 177.103 175.328 -0.162 0.000 1.090 19 H CA 2.165 57.991 56.048 -0.370 0.000 1.327 19 H CB -0.086 29.437 29.762 -0.398 0.000 1.383 19 H HN 0.186 nan 8.280 nan 0.000 0.508 20 I N -0.855 119.663 120.570 -0.086 0.000 2.179 20 I HA -0.254 3.916 4.170 0.000 0.000 0.242 20 I C 2.286 178.269 176.117 -0.223 0.000 1.088 20 I CA 0.973 62.219 61.300 -0.091 0.000 1.357 20 I CB -0.189 37.835 38.000 0.041 0.000 1.051 20 I HN 0.152 nan 8.210 nan 0.000 0.409 21 V N 1.171 120.980 119.914 -0.174 0.000 2.287 21 V HA -0.328 3.792 4.120 0.000 0.000 0.248 21 V C 1.988 177.929 176.094 -0.256 0.000 1.053 21 V CA 2.401 64.577 62.300 -0.207 0.000 1.027 21 V CB -0.929 30.816 31.823 -0.130 0.000 0.646 21 V HN 0.492 nan 8.190 nan 0.000 0.447 22 N N -0.485 118.063 118.700 -0.253 0.000 2.120 22 N HA -0.163 4.577 4.740 0.000 0.000 0.188 22 N C 2.022 177.378 175.510 -0.257 0.000 1.024 22 N CA 0.869 53.778 53.050 -0.235 0.000 0.852 22 N CB -0.128 38.219 38.487 -0.233 0.000 1.003 22 N HN 0.310 nan 8.380 nan 0.000 0.424 23 R N 1.117 121.410 120.500 -0.346 0.000 2.081 23 R HA -0.022 4.318 4.340 0.000 0.000 0.235 23 R C 2.145 178.188 176.300 -0.428 0.000 1.131 23 R CA 0.778 56.708 56.100 -0.283 0.000 0.960 23 R CB -0.843 29.332 30.300 -0.209 0.000 0.856 23 R HN 0.370 nan 8.270 nan 0.000 0.436 24 I N 1.392 121.526 120.570 -0.727 0.000 2.133 24 I HA -0.277 3.893 4.170 0.000 0.000 0.238 24 I C 1.676 177.615 176.117 -0.297 0.000 1.074 24 I CA 1.229 62.047 61.300 -0.804 0.000 1.342 24 I CB -0.405 37.153 38.000 -0.737 0.000 1.053 24 I HN 0.103 nan 8.210 nan 0.000 0.404 25 N N 1.065 119.623 118.700 -0.238 0.000 2.272 25 N HA -0.132 4.608 4.740 0.000 0.000 0.185 25 N C 1.671 177.138 175.510 -0.071 0.000 1.014 25 N CA 1.469 54.440 53.050 -0.132 0.000 0.870 25 N CB -0.304 38.106 38.487 -0.129 0.000 0.975 25 N HN 0.391 nan 8.380 nan 0.000 0.433 26 A N -0.469 122.316 122.820 -0.060 0.000 1.975 26 A HA 0.046 4.366 4.320 0.000 0.000 0.215 26 A C 1.958 179.568 177.584 0.042 0.000 1.170 26 A CA 0.236 52.265 52.037 -0.012 0.000 0.656 26 A CB -0.571 18.424 19.000 -0.007 0.000 0.821 26 A HN 0.244 nan 8.150 nan 0.000 0.449 27 F N 0.402 120.306 119.950 -0.076 0.000 2.259 27 F HA 0.058 4.585 4.527 0.000 0.000 0.298 27 F C 0.412 176.195 175.800 -0.029 0.000 1.088 27 F CA 1.275 59.262 58.000 -0.021 0.000 1.358 27 F CB -0.006 39.041 39.000 0.079 0.000 1.040 27 F HN 0.160 nan 8.300 nan 0.000 0.505 28 K N 1.046 121.513 120.400 0.113 0.000 4.387 28 K HA -0.155 4.165 4.320 0.000 0.000 0.290 28 K C -2.546 174.110 176.600 0.093 0.000 0.936 28 K CA 0.252 56.563 56.287 0.039 0.000 0.890 28 K CB -1.971 30.499 32.500 -0.049 0.000 1.617 28 K HN 0.252 nan 8.250 nan 0.000 0.437 29 P HA 0.044 nan 4.420 nan 0.000 0.275 29 P C -0.009 177.364 177.300 0.122 0.000 1.228 29 P CA 0.138 63.445 63.100 0.345 0.000 0.786 29 P CB 1.291 33.243 31.700 0.420 0.000 0.927 30 T N -2.617 111.928 114.554 -0.015 0.000 2.838 30 T HA 0.579 4.929 4.350 0.000 0.000 0.292 30 T C 1.222 175.636 174.700 -0.476 0.000 1.113 30 T CA -0.201 61.666 62.100 -0.389 0.000 1.008 30 T CB 1.024 69.766 68.868 -0.210 0.000 1.259 30 T HN 0.245 nan 8.240 nan 0.000 0.520 31 A N 0.495 122.897 122.820 -0.696 0.000 1.940 31 A HA -0.071 4.249 4.320 0.000 0.000 0.219 31 A C 1.815 179.405 177.584 0.009 0.000 1.176 31 A CA 1.943 53.874 52.037 -0.176 0.000 0.631 31 A CB -1.039 17.935 19.000 -0.043 0.000 0.814 31 A HN 0.887 nan 8.150 nan 0.000 0.446 32 D N -1.685 118.705 120.400 -0.018 0.000 2.289 32 D HA 0.018 4.658 4.640 0.000 0.000 0.207 32 D C 1.016 177.374 176.300 0.096 0.000 0.966 32 D CA 0.600 54.626 54.000 0.043 0.000 0.868 32 D CB 0.115 40.925 40.800 0.015 0.000 0.943 32 D HN 0.367 nan 8.370 nan 0.000 0.514 33 R N 1.170 121.732 120.500 0.104 0.000 2.629 33 R HA 0.210 4.550 4.340 0.000 0.000 0.275 33 R C -2.838 173.654 176.300 0.320 0.000 1.719 33 R CA -1.378 54.845 56.100 0.205 0.000 1.472 33 R CB 1.963 32.335 30.300 0.120 0.000 1.237 33 R HN -0.082 nan 8.270 nan 0.000 0.589 34 P HA 0.090 nan 4.420 nan 0.000 0.279 34 P C -0.951 176.489 177.300 0.234 0.000 1.252 34 P CA -0.425 62.851 63.100 0.294 0.000 0.811 34 P CB 0.887 32.708 31.700 0.202 0.000 1.035 35 F N 2.394 122.315 119.950 -0.050 0.000 2.424 35 F HA 0.261 4.788 4.527 0.000 0.000 0.356 35 F C -0.465 175.296 175.800 -0.065 0.000 1.110 35 F CA -0.312 57.441 58.000 -0.413 0.000 1.161 35 F CB 0.605 39.352 39.000 -0.420 0.000 1.115 35 F HN -0.028 nan 8.300 nan 0.000 0.507 36 V N 8.106 127.845 119.914 -0.292 0.000 2.364 36 V HA 0.281 4.401 4.120 0.000 0.000 0.272 36 V C -0.519 175.364 176.094 -0.351 0.000 1.036 36 V CA -0.669 61.461 62.300 -0.283 0.000 0.880 36 V CB 0.979 32.605 31.823 -0.329 0.000 0.991 36 V HN 0.615 nan 8.190 nan 0.000 0.460 37 L N 5.240 126.415 121.223 -0.080 0.000 2.313 37 L HA 0.863 5.203 4.340 0.000 0.000 0.283 37 L C 0.494 177.285 176.870 -0.131 0.000 1.013 37 L CA 0.167 55.011 54.840 0.007 0.000 0.816 37 L CB 1.447 43.668 42.059 0.271 0.000 1.236 37 L HN 0.658 nan 8.230 nan 0.000 0.419 38 G N 5.849 114.409 108.800 -0.400 0.000 2.356 38 G HA2 0.604 4.564 3.960 0.000 0.000 0.298 38 G HA3 0.604 4.564 3.960 0.000 0.000 0.298 38 G C -1.153 173.542 174.900 -0.341 0.000 1.145 38 G CA -0.439 44.055 45.100 -1.011 0.000 0.850 38 G HN 0.601 nan 8.290 nan 0.000 0.487 39 L N 3.463 124.648 121.223 -0.063 0.000 2.409 39 L HA 0.611 4.951 4.340 0.000 0.000 0.262 39 L C -2.290 174.740 176.870 0.267 0.000 0.992 39 L CA -1.955 52.986 54.840 0.168 0.000 0.817 39 L CB 3.487 45.654 42.059 0.180 0.000 1.350 39 L HN 0.394 nan 8.230 nan 0.000 0.411 40 P HA 0.536 nan 4.420 nan 0.000 0.291 40 P C -1.429 175.972 177.300 0.170 0.000 1.304 40 P CA -0.448 62.752 63.100 0.166 0.000 0.929 40 P CB 2.553 34.307 31.700 0.090 0.000 1.317 41 T N -4.579 109.979 114.554 0.005 0.000 2.742 41 T HA 0.797 5.147 4.350 0.000 0.000 0.282 41 T C 0.245 174.688 174.700 -0.429 0.000 1.025 41 T CA -0.228 61.645 62.100 -0.379 0.000 1.020 41 T CB 0.871 69.390 68.868 -0.582 0.000 1.317 41 T HN 0.865 nan 8.240 nan 0.000 0.538 42 G N -0.864 107.411 108.800 -0.875 0.000 2.566 42 G HA2 0.284 4.245 3.960 0.000 0.000 0.599 42 G HA3 0.284 4.245 3.960 0.000 0.000 0.599 42 G C 0.692 175.620 174.900 0.046 0.000 1.292 42 G CA -0.013 44.911 45.100 -0.293 0.000 0.922 42 G HN 1.528 nan 8.290 nan 0.000 0.514 43 G N -1.258 107.583 108.800 0.067 0.000 2.408 43 G HA2 0.094 4.054 3.960 0.000 0.000 0.217 43 G HA3 0.094 4.054 3.960 0.000 0.000 0.217 43 G C 1.873 176.823 174.900 0.084 0.000 1.150 43 G CA 2.534 47.700 45.100 0.109 0.000 0.776 43 G HN 1.282 nan 8.290 nan 0.000 0.542 44 T N 2.014 116.589 114.554 0.034 0.000 2.635 44 T HA -0.103 4.247 4.350 0.000 0.000 0.267 44 T C 0.092 174.795 174.700 0.006 0.000 1.040 44 T CA 1.670 63.774 62.100 0.006 0.000 1.156 44 T CB -0.853 67.996 68.868 -0.031 0.000 0.863 44 T HN 0.359 nan 8.240 nan 0.000 0.430 45 P HA 0.151 nan 4.420 nan 0.000 0.253 45 P C 1.279 178.573 177.300 -0.010 0.000 1.260 45 P CA 0.333 63.384 63.100 -0.080 0.000 0.800 45 P CB -0.135 31.463 31.700 -0.170 0.000 1.162 46 M N 0.964 120.654 119.600 0.150 0.000 2.073 46 M HA -0.125 4.355 4.480 0.000 0.000 0.258 46 M C 2.188 178.536 176.300 0.079 0.000 1.070 46 M CA 2.679 58.085 55.300 0.177 0.000 1.103 46 M CB -2.329 30.358 32.600 0.144 0.000 1.321 46 M HN 0.134 nan 8.290 nan 0.000 0.405 47 T N -3.202 111.370 114.554 0.030 0.000 2.962 47 T HA -0.080 4.270 4.350 0.000 0.000 0.270 47 T C 1.699 176.390 174.700 -0.015 0.000 1.088 47 T CA 1.797 63.905 62.100 0.013 0.000 1.127 47 T CB -0.730 68.145 68.868 0.013 0.000 0.883 47 T HN 0.313 nan 8.240 nan 0.000 0.493 48 T N 0.815 115.315 114.554 -0.089 0.000 2.812 48 T HA 0.032 4.382 4.350 0.000 0.000 0.264 48 T C 1.455 176.047 174.700 -0.180 0.000 1.042 48 T CA 1.079 63.082 62.100 -0.162 0.000 1.140 48 T CB -0.477 68.219 68.868 -0.285 0.000 0.870 48 T HN 0.421 nan 8.240 nan 0.000 0.445 49 Y N 1.710 121.957 120.300 -0.088 0.000 2.181 49 Y HA -0.016 4.534 4.550 0.000 0.000 0.288 49 Y C 2.481 178.366 175.900 -0.025 0.000 1.146 49 Y CA 0.551 58.567 58.100 -0.140 0.000 1.164 49 Y CB -0.412 37.954 38.460 -0.158 0.000 0.982 49 Y HN 0.106 nan 8.280 nan 0.000 0.515 50 K N 0.240 120.713 120.400 0.121 0.000 2.063 50 K HA -0.215 4.105 4.320 0.000 0.000 0.208 50 K C 2.242 178.881 176.600 0.066 0.000 1.048 50 K CA 1.414 57.739 56.287 0.062 0.000 0.928 50 K CB -0.298 32.219 32.500 0.029 0.000 0.713 50 K HN 0.263 nan 8.250 nan 0.000 0.442 51 A N 1.262 124.115 122.820 0.056 0.000 1.930 51 A HA -0.080 4.240 4.320 0.000 0.000 0.217 51 A C 2.140 179.786 177.584 0.104 0.000 1.175 51 A CA 1.023 53.095 52.037 0.058 0.000 0.627 51 A CB -0.488 18.533 19.000 0.035 0.000 0.815 51 A HN 0.329 nan 8.150 nan 0.000 0.443 52 L N -0.521 120.783 121.223 0.135 0.000 2.046 52 L HA -0.166 4.174 4.340 0.000 0.000 0.208 52 L C 2.539 179.625 176.870 0.359 0.000 1.077 52 L CA 1.082 56.076 54.840 0.258 0.000 0.747 52 L CB -0.420 41.800 42.059 0.267 0.000 0.896 52 L HN 0.263 nan 8.230 nan 0.000 0.432 53 V N -0.201 119.894 119.914 0.303 0.000 2.307 53 V HA -0.268 3.852 4.120 0.000 0.000 0.245 53 V C 2.322 178.545 176.094 0.214 0.000 1.045 53 V CA 1.785 64.252 62.300 0.279 0.000 1.024 53 V CB -0.466 31.452 31.823 0.157 0.000 0.651 53 V HN 0.470 nan 8.190 nan 0.000 0.449 54 E N -0.247 120.033 120.200 0.133 0.000 2.085 54 E HA -0.250 4.100 4.350 0.000 0.000 0.194 54 E C 2.235 178.892 176.600 0.095 0.000 0.994 54 E CA 1.598 58.048 56.400 0.084 0.000 0.801 54 E CB -0.260 29.470 29.700 0.051 0.000 0.743 54 E HN 0.532 nan 8.360 nan 0.000 0.453 55 M N 0.046 119.721 119.600 0.125 0.000 2.159 55 M HA -0.176 4.304 4.480 0.000 0.000 0.263 55 M C 2.480 178.859 176.300 0.132 0.000 1.063 55 M CA 1.317 56.679 55.300 0.104 0.000 1.110 55 M CB -0.470 32.191 32.600 0.101 0.000 1.374 55 M HN 0.270 nan 8.290 nan 0.000 0.411 56 H N 1.079 120.236 119.070 0.144 0.000 2.326 56 H HA -0.105 4.451 4.556 0.000 0.000 0.301 56 H C 1.647 177.028 175.328 0.088 0.000 1.081 56 H CA 1.470 57.609 56.048 0.151 0.000 1.334 56 H CB 0.143 30.087 29.762 0.304 0.000 1.385 56 H HN 0.313 nan 8.280 nan 0.000 0.504 57 K N 0.191 120.570 120.400 -0.036 0.000 2.280 57 K HA -0.021 4.299 4.320 0.000 0.000 0.202 57 K C 1.893 178.436 176.600 -0.094 0.000 1.047 57 K CA 0.691 56.913 56.287 -0.109 0.000 0.942 57 K CB 0.132 32.632 32.500 0.001 0.000 0.739 57 K HN 0.255 nan 8.250 nan 0.000 0.457 58 A N 0.393 123.181 122.820 -0.053 0.000 2.251 58 A HA 0.227 4.547 4.320 0.000 0.000 0.209 58 A C 1.294 178.842 177.584 -0.060 0.000 1.187 58 A CA 0.656 52.668 52.037 -0.042 0.000 0.823 58 A CB -0.131 18.860 19.000 -0.016 0.000 0.846 58 A HN 0.367 nan 8.150 nan 0.000 0.486 59 G N -0.808 107.933 108.800 -0.099 0.000 2.136 59 G HA2 -0.310 3.650 3.960 0.000 0.000 0.242 59 G HA3 -0.310 3.650 3.960 0.000 0.000 0.242 59 G C 0.613 175.478 174.900 -0.058 0.000 0.989 59 G CA 0.604 45.648 45.100 -0.094 0.000 0.682 59 G HN 0.566 nan 8.290 nan 0.000 0.522 60 Q N -1.290 118.487 119.800 -0.040 0.000 2.389 60 Q HA 0.497 4.837 4.340 0.000 0.000 0.204 60 Q C 0.876 176.839 176.000 -0.061 0.000 0.944 60 Q CA 1.143 56.921 55.803 -0.041 0.000 0.908 60 Q CB 1.004 29.725 28.738 -0.029 0.000 1.002 60 Q HN 0.746 nan 8.270 nan 0.000 0.493 61 V N -1.004 118.883 119.914 -0.045 0.000 3.147 61 V HA 0.501 4.621 4.120 0.000 0.000 0.299 61 V C -1.925 174.129 176.094 -0.067 0.000 1.302 61 V CA -0.658 61.556 62.300 -0.143 0.000 1.015 61 V CB 2.485 34.134 31.823 -0.290 0.000 1.086 61 V HN -0.045 nan 8.190 nan 0.000 0.437 62 S N 3.705 119.273 115.700 -0.220 0.000 2.526 62 S HA 0.708 5.179 4.470 0.000 0.000 0.293 62 S C -0.631 173.740 174.600 -0.382 0.000 1.092 62 S CA -0.391 57.741 58.200 -0.113 0.000 0.980 62 S CB 1.460 64.650 63.200 -0.018 0.000 1.048 62 S HN 0.612 nan 8.310 nan 0.000 0.483 63 F N 2.881 122.794 119.950 -0.062 0.000 2.647 63 F HA 0.440 4.967 4.527 0.000 0.000 0.300 63 F C 1.875 177.614 175.800 -0.101 0.000 1.106 63 F CA -0.395 57.565 58.000 -0.067 0.000 1.313 63 F CB 0.230 39.156 39.000 -0.123 0.000 1.007 63 F HN 0.592 nan 8.300 nan 0.000 0.536 64 K N 0.082 120.456 120.400 -0.044 0.000 2.103 64 K HA -0.172 4.148 4.320 0.000 0.000 0.207 64 K C 0.323 176.691 176.600 -0.387 0.000 1.048 64 K CA 1.626 57.769 56.287 -0.240 0.000 0.930 64 K CB -0.117 32.174 32.500 -0.348 0.000 0.716 64 K HN 0.408 nan 8.250 nan 0.000 0.444 65 H N -0.966 118.149 119.070 0.075 0.000 2.505 65 H HA 0.238 4.794 4.556 0.000 0.000 0.260 65 H C -1.366 174.036 175.328 0.124 0.000 1.168 65 H CA -0.750 55.355 56.048 0.094 0.000 0.945 65 H CB 1.013 30.835 29.762 0.100 0.000 1.800 65 H HN -0.147 nan 8.280 nan 0.000 0.586 66 V N 1.773 121.803 119.914 0.195 0.000 2.459 66 V HA 0.246 4.366 4.120 0.000 0.000 0.295 66 V C -0.120 176.046 176.094 0.120 0.000 1.029 66 V CA -0.807 61.636 62.300 0.238 0.000 0.874 66 V CB 2.106 34.163 31.823 0.391 0.000 0.985 66 V HN 0.064 nan 8.190 nan 0.000 0.438 67 V N 4.475 124.397 119.914 0.014 0.000 2.435 67 V HA 0.615 4.735 4.120 0.000 0.000 0.290 67 V C 0.330 176.329 176.094 -0.158 0.000 1.030 67 V CA -0.326 61.861 62.300 -0.189 0.000 0.881 67 V CB 2.200 33.716 31.823 -0.513 0.000 0.983 67 V HN 1.039 nan 8.190 nan 0.000 0.445 68 T N 1.548 115.976 114.554 -0.210 0.000 2.912 68 T HA 0.790 5.140 4.350 0.000 0.000 0.288 68 T C -1.036 173.453 174.700 -0.352 0.000 1.030 68 T CA -0.530 61.506 62.100 -0.107 0.000 1.020 68 T CB 1.553 70.512 68.868 0.151 0.000 1.056 68 T HN 0.205 nan 8.240 nan 0.000 0.480 69 F N 1.339 121.234 119.950 -0.091 0.000 2.536 69 F HA 0.486 5.013 4.527 0.000 0.000 0.322 69 F C 0.201 176.034 175.800 0.055 0.000 1.144 69 F CA -0.894 57.071 58.000 -0.059 0.000 0.924 69 F CB 2.139 40.986 39.000 -0.256 0.000 1.181 69 F HN 0.572 nan 8.300 nan 0.000 0.438 70 N N 2.372 121.316 118.700 0.407 0.000 2.508 70 N HA 0.393 5.133 4.740 0.000 0.000 0.285 70 N C 0.943 176.682 175.510 0.382 0.000 1.144 70 N CA -0.421 52.831 53.050 0.336 0.000 0.978 70 N CB 1.167 39.822 38.487 0.281 0.000 1.180 70 N HN 0.613 nan 8.380 nan 0.000 0.484 71 M N 0.063 119.845 119.600 0.305 0.000 2.175 71 M HA -0.050 4.430 4.480 0.000 0.000 0.264 71 M C -0.475 175.856 176.300 0.052 0.000 1.063 71 M CA 1.523 56.974 55.300 0.251 0.000 1.119 71 M CB -0.416 32.285 32.600 0.168 0.000 1.377 71 M HN 0.617 nan 8.290 nan 0.000 0.415 72 D N -1.981 118.333 120.400 -0.144 0.000 2.768 72 D HA 0.585 5.225 4.640 0.000 0.000 0.327 72 D C -1.053 174.857 176.300 -0.650 0.000 1.302 72 D CA -0.777 53.009 54.000 -0.356 0.000 0.897 72 D CB 1.011 41.643 40.800 -0.280 0.000 1.420 72 D HN -0.142 nan 8.370 nan 0.000 0.494 73 E N -1.558 118.266 120.200 -0.627 0.000 2.388 73 E HA 0.366 4.716 4.350 0.000 0.000 0.281 73 E C -2.016 174.466 176.600 -0.196 0.000 1.046 73 E CA -0.666 55.525 56.400 -0.348 0.000 0.825 73 E CB 0.789 30.464 29.700 -0.042 0.000 1.243 73 E HN 0.394 nan 8.360 nan 0.000 0.438 74 Y N 0.783 121.208 120.300 0.208 0.000 2.336 74 Y HA 0.376 4.926 4.550 0.000 0.000 0.331 74 Y C 0.402 176.322 175.900 0.032 0.000 1.211 74 Y CA -0.358 57.805 58.100 0.105 0.000 1.346 74 Y CB 0.939 39.486 38.460 0.144 0.000 1.271 74 Y HN 0.247 nan 8.280 nan 0.000 0.538 75 V N 2.097 122.126 119.914 0.192 0.000 2.607 75 V HA 0.395 4.515 4.120 0.000 0.000 0.289 75 V C 0.921 177.061 176.094 0.078 0.000 1.053 75 V CA 0.259 62.614 62.300 0.092 0.000 0.996 75 V CB 0.762 32.620 31.823 0.058 0.000 0.995 75 V HN 1.049 nan 8.190 nan 0.000 0.476 76 G N 3.833 112.655 108.800 0.036 0.000 2.196 76 G HA2 -0.210 3.750 3.960 0.000 0.000 0.268 76 G HA3 -0.210 3.750 3.960 0.000 0.000 0.268 76 G C 0.134 175.039 174.900 0.009 0.000 0.975 76 G CA 0.386 45.495 45.100 0.016 0.000 0.648 76 G HN 0.588 nan 8.290 nan 0.000 0.538 77 L N 1.274 122.515 121.223 0.029 0.000 2.276 77 L HA 0.496 4.836 4.340 0.000 0.000 0.286 77 L C -1.867 175.023 176.870 0.034 0.000 1.061 77 L CA -1.611 53.223 54.840 -0.009 0.000 0.807 77 L CB 0.821 42.878 42.059 -0.003 0.000 1.177 77 L HN -0.143 nan 8.230 nan 0.000 0.429 78 P HA 0.010 nan 4.420 nan 0.000 0.260 78 P C 0.480 177.829 177.300 0.081 0.000 1.185 78 P CA 0.239 63.374 63.100 0.059 0.000 0.763 78 P CB 0.460 32.214 31.700 0.090 0.000 0.776 79 K N 3.275 123.673 120.400 -0.003 0.000 2.107 79 K HA -0.264 4.056 4.320 0.000 0.000 0.211 79 K C 0.812 177.379 176.600 -0.055 0.000 1.049 79 K CA 1.870 58.099 56.287 -0.097 0.000 0.927 79 K CB 0.019 32.315 32.500 -0.340 0.000 0.714 79 K HN 0.368 nan 8.250 nan 0.000 0.452 80 E N -0.507 119.677 120.200 -0.026 0.000 2.502 80 E HA -0.025 4.325 4.350 0.000 0.000 0.194 80 E C -0.259 176.435 176.600 0.156 0.000 1.062 80 E CA 0.071 56.520 56.400 0.081 0.000 0.867 80 E CB -0.061 29.656 29.700 0.028 0.000 0.888 80 E HN 0.366 nan 8.360 nan 0.000 0.510 81 H N 1.343 120.465 119.070 0.085 0.000 2.897 81 H HA -0.012 4.544 4.556 0.000 0.000 0.347 81 H C -1.283 174.118 175.328 0.121 0.000 1.068 81 H CA -1.122 54.976 56.048 0.084 0.000 1.426 81 H CB 1.023 30.828 29.762 0.073 0.000 1.410 81 H HN -0.099 nan 8.280 nan 0.000 0.597 82 P HA -0.159 nan 4.420 nan 0.000 0.225 82 P C 0.209 177.629 177.300 0.200 0.000 1.148 82 P CA 1.143 64.265 63.100 0.037 0.000 0.779 82 P CB 0.481 32.128 31.700 -0.089 0.000 0.780 83 E N 0.015 120.480 120.200 0.442 0.000 2.481 83 E HA 0.062 4.412 4.350 0.000 0.000 0.198 83 E C 1.018 177.789 176.600 0.286 0.000 1.027 83 E CA 0.087 56.688 56.400 0.336 0.000 0.900 83 E CB 0.030 29.908 29.700 0.297 0.000 0.993 83 E HN 0.336 nan 8.360 nan 0.000 0.482 84 S N -0.579 115.327 115.700 0.344 0.000 2.600 84 S HA 0.145 4.615 4.470 0.000 0.000 0.265 84 S C 1.010 175.751 174.600 0.236 0.000 1.325 84 S CA -0.438 57.974 58.200 0.353 0.000 1.002 84 S CB 0.480 63.916 63.200 0.394 0.000 0.921 84 S HN 0.053 nan 8.310 nan 0.000 0.554 85 Y N -0.053 120.410 120.300 0.271 0.000 2.314 85 Y HA -0.049 4.501 4.550 0.000 0.000 0.293 85 Y C 2.246 178.329 175.900 0.305 0.000 1.129 85 Y CA 1.639 59.858 58.100 0.199 0.000 1.201 85 Y CB -0.704 37.801 38.460 0.074 0.000 0.999 85 Y HN 0.905 nan 8.280 nan 0.000 0.541 86 Y N 0.246 120.764 120.300 0.363 0.000 2.097 86 Y HA -0.311 4.239 4.550 0.000 0.000 0.282 86 Y C 2.514 178.647 175.900 0.388 0.000 1.152 86 Y CA 1.993 60.315 58.100 0.369 0.000 1.136 86 Y CB -0.576 38.075 38.460 0.318 0.000 0.975 86 Y HN -0.042 nan 8.280 nan 0.000 0.498 87 S N 0.416 116.397 115.700 0.469 0.000 2.368 87 S HA -0.194 4.276 4.470 0.000 0.000 0.225 87 S C 1.714 176.401 174.600 0.145 0.000 1.030 87 S CA 1.348 59.716 58.200 0.280 0.000 0.999 87 S CB -0.850 62.530 63.200 0.300 0.000 0.844 87 S HN 0.613 nan 8.310 nan 0.000 0.459 88 F N 2.288 122.258 119.950 0.032 0.000 2.102 88 F HA -0.122 4.405 4.527 0.000 0.000 0.298 88 F C 2.125 177.822 175.800 -0.172 0.000 1.105 88 F CA 1.399 59.368 58.000 -0.051 0.000 1.239 88 F CB -0.316 38.648 39.000 -0.061 0.000 0.991 88 F HN 0.084 nan 8.300 nan 0.000 0.474 89 M N -0.199 119.450 119.600 0.082 0.000 2.117 89 M HA -0.202 4.278 4.480 0.000 0.000 0.262 89 M C 2.350 178.225 176.300 -0.709 0.000 1.065 89 M CA 1.608 56.672 55.300 -0.394 0.000 1.114 89 M CB -1.682 30.713 32.600 -0.341 0.000 1.361 89 M HN 0.280 nan 8.290 nan 0.000 0.408 90 H N -0.836 118.064 119.070 -0.283 0.000 2.326 90 H HA -0.059 4.497 4.556 0.000 0.000 0.301 90 H C 2.264 177.424 175.328 -0.281 0.000 1.081 90 H CA 1.580 57.501 56.048 -0.211 0.000 1.334 90 H CB -0.263 29.344 29.762 -0.258 0.000 1.385 90 H HN 0.338 nan 8.280 nan 0.000 0.504 91 R N 0.735 121.151 120.500 -0.140 0.000 2.105 91 R HA -0.098 4.242 4.340 0.000 0.000 0.239 91 R C 1.452 177.675 176.300 -0.127 0.000 1.135 91 R CA 1.454 57.471 56.100 -0.138 0.000 0.967 91 R CB 0.156 30.376 30.300 -0.133 0.000 0.861 91 R HN 0.257 nan 8.270 nan 0.000 0.442 92 N N -1.376 117.111 118.700 -0.354 0.000 2.325 92 N HA -0.021 4.719 4.740 0.000 0.000 0.182 92 N C 0.443 175.861 175.510 -0.152 0.000 1.088 92 N CA 0.612 53.459 53.050 -0.337 0.000 0.879 92 N CB 0.564 38.594 38.487 -0.761 0.000 0.983 92 N HN 0.185 nan 8.380 nan 0.000 0.471 93 F N -0.615 119.039 119.950 -0.495 0.000 1.868 93 F HA 0.222 4.749 4.527 0.000 0.000 0.245 93 F C 0.988 176.565 175.800 -0.371 0.000 1.114 93 F CA -0.269 57.430 58.000 -0.502 0.000 1.261 93 F CB -0.556 37.845 39.000 -0.998 0.000 1.620 93 F HN -0.315 nan 8.300 nan 0.000 0.567 94 F N 2.004 121.627 119.950 -0.545 0.000 2.161 94 F HA -0.142 4.385 4.527 0.000 0.000 0.300 94 F C 2.125 177.667 175.800 -0.430 0.000 1.089 94 F CA 1.561 59.200 58.000 -0.602 0.000 1.282 94 F CB -1.360 37.312 39.000 -0.546 0.000 1.010 94 F HN 0.045 nan 8.300 nan 0.000 0.485 95 D N -1.259 118.977 120.400 -0.272 0.000 2.263 95 D HA -0.135 4.505 4.640 0.000 0.000 0.208 95 D C 1.767 177.723 176.300 -0.574 0.000 0.971 95 D CA 1.179 54.914 54.000 -0.443 0.000 0.867 95 D CB -0.369 40.051 40.800 -0.633 0.000 0.929 95 D HN 0.435 nan 8.370 nan 0.000 0.492 96 H N -1.060 117.939 119.070 -0.118 0.000 2.652 96 H HA 0.218 4.774 4.556 0.000 0.000 0.274 96 H C 0.843 176.129 175.328 -0.068 0.000 1.021 96 H CA 0.012 56.022 56.048 -0.064 0.000 1.187 96 H CB 0.626 30.371 29.762 -0.028 0.000 1.505 96 H HN 0.023 nan 8.280 nan 0.000 0.530 97 V N -0.780 119.007 119.914 -0.211 0.000 3.155 97 V HA 0.298 4.418 4.120 0.000 0.000 0.313 97 V C 0.307 176.246 176.094 -0.258 0.000 1.162 97 V CA -1.014 61.039 62.300 -0.411 0.000 1.048 97 V CB 2.412 33.742 31.823 -0.822 0.000 1.092 97 V HN 0.039 nan 8.190 nan 0.000 0.447 98 D N 0.614 120.875 120.400 -0.231 0.000 2.690 98 D HA 0.188 4.829 4.640 0.000 0.000 0.236 98 D C 0.276 176.534 176.300 -0.070 0.000 1.218 98 D CA -0.093 53.877 54.000 -0.050 0.000 0.829 98 D CB -0.044 40.809 40.800 0.088 0.000 1.009 98 D HN 0.697 nan 8.370 nan 0.000 0.482 99 I N 1.288 121.779 120.570 -0.133 0.000 2.428 99 I HA 0.233 4.403 4.170 0.000 0.000 0.289 99 I C -2.187 173.840 176.117 -0.150 0.000 1.019 99 I CA -2.047 59.180 61.300 -0.120 0.000 1.351 99 I CB 1.299 39.192 38.000 -0.179 0.000 1.412 99 I HN -0.120 nan 8.210 nan 0.000 0.513 100 P HA 0.182 nan 4.420 nan 0.000 0.282 100 P C 0.008 177.225 177.300 -0.138 0.000 1.249 100 P CA -0.421 62.616 63.100 -0.105 0.000 0.806 100 P CB 1.593 33.253 31.700 -0.067 0.000 0.984 101 A N 3.099 125.851 122.820 -0.112 0.000 1.948 101 A HA -0.232 4.088 4.320 0.000 0.000 0.220 101 A C 1.898 179.425 177.584 -0.095 0.000 1.177 101 A CA 1.979 53.950 52.037 -0.111 0.000 0.636 101 A CB -1.206 17.763 19.000 -0.052 0.000 0.815 101 A HN 0.754 nan 8.150 nan 0.000 0.449 102 E N -0.731 119.435 120.200 -0.056 0.000 2.409 102 E HA -0.159 4.191 4.350 0.000 0.000 0.198 102 E C 0.740 177.318 176.600 -0.037 0.000 1.024 102 E CA 1.143 57.529 56.400 -0.024 0.000 0.861 102 E CB -0.358 29.349 29.700 0.012 0.000 0.788 102 E HN 0.498 nan 8.360 nan 0.000 0.521 103 N N 0.480 119.127 118.700 -0.089 0.000 2.336 103 N HA 0.197 4.937 4.740 0.000 0.000 0.189 103 N C -0.144 175.218 175.510 -0.247 0.000 1.113 103 N CA 0.262 53.237 53.050 -0.125 0.000 0.858 103 N CB 0.409 38.841 38.487 -0.092 0.000 0.970 103 N HN 0.238 nan 8.380 nan 0.000 0.471 104 I N 1.109 121.510 120.570 -0.281 0.000 2.331 104 I HA 0.177 4.347 4.170 0.000 0.000 0.292 104 I C -0.326 175.645 176.117 -0.243 0.000 0.998 104 I CA -0.419 60.660 61.300 -0.368 0.000 1.267 104 I CB 0.821 38.467 38.000 -0.590 0.000 1.386 104 I HN -0.115 nan 8.210 nan 0.000 0.476 105 N N 8.243 126.781 118.700 -0.270 0.000 2.442 105 N HA 0.586 5.326 4.740 0.000 0.000 0.274 105 N C -1.183 174.442 175.510 0.191 0.000 1.002 105 N CA -0.454 52.508 53.050 -0.147 0.000 0.910 105 N CB 2.661 40.708 38.487 -0.734 0.000 1.244 105 N HN 0.380 nan 8.380 nan 0.000 0.492 106 L N 1.962 123.370 121.223 0.308 0.000 2.401 106 L HA 0.498 4.838 4.340 0.000 0.000 0.266 106 L C -0.193 176.783 176.870 0.177 0.000 0.991 106 L CA -0.789 54.229 54.840 0.297 0.000 0.818 106 L CB 2.498 44.741 42.059 0.306 0.000 1.321 106 L HN 0.259 nan 8.230 nan 0.000 0.413 107 L N 2.539 123.698 121.223 -0.106 0.000 2.453 107 L HA 0.102 4.442 4.340 0.000 0.000 0.272 107 L C 0.373 177.209 176.870 -0.056 0.000 1.182 107 L CA 0.050 54.720 54.840 -0.283 0.000 0.858 107 L CB 0.228 42.012 42.059 -0.457 0.000 1.120 107 L HN 0.520 nan 8.230 nan 0.000 0.474 108 N N 2.067 120.751 118.700 -0.027 0.000 2.521 108 N HA 0.116 4.856 4.740 0.000 0.000 0.236 108 N C 0.907 176.412 175.510 -0.008 0.000 1.067 108 N CA -0.095 52.961 53.050 0.009 0.000 0.939 108 N CB 1.413 39.913 38.487 0.022 0.000 1.201 108 N HN 0.665 nan 8.380 nan 0.000 0.511 109 G N 2.404 111.210 108.800 0.010 0.000 2.708 109 G HA2 -0.164 3.796 3.960 0.000 0.000 0.210 109 G HA3 -0.164 3.796 3.960 0.000 0.000 0.210 109 G C 0.763 175.667 174.900 0.008 0.000 1.141 109 G CA 0.149 45.257 45.100 0.013 0.000 0.788 109 G HN 0.585 nan 8.290 nan 0.000 0.531 110 N N 0.269 118.971 118.700 0.002 0.000 2.204 110 N HA 0.217 4.957 4.740 0.000 0.000 0.219 110 N C 0.750 176.253 175.510 -0.012 0.000 1.151 110 N CA -0.031 53.015 53.050 -0.006 0.000 0.867 110 N CB 1.003 39.486 38.487 -0.005 0.000 1.043 110 N HN 0.241 nan 8.380 nan 0.000 0.516 111 A N 2.415 125.227 122.820 -0.013 0.000 2.498 111 A HA 0.196 4.516 4.320 0.000 0.000 0.239 111 A C -0.576 176.997 177.584 -0.020 0.000 1.068 111 A CA -0.688 51.342 52.037 -0.011 0.000 0.766 111 A CB 0.390 19.386 19.000 -0.006 0.000 1.003 111 A HN 0.037 nan 8.150 nan 0.000 0.497 112 P HA -0.092 nan 4.420 nan 0.000 0.216 112 P C 0.043 177.328 177.300 -0.026 0.000 1.153 112 P CA 1.096 64.184 63.100 -0.021 0.000 0.848 112 P CB 0.152 31.844 31.700 -0.014 0.000 0.787 113 D N 0.059 120.447 120.400 -0.020 0.000 2.485 113 D HA 0.115 4.755 4.640 0.000 0.000 0.229 113 D C 1.471 177.757 176.300 -0.024 0.000 1.101 113 D CA -0.575 53.413 54.000 -0.021 0.000 0.906 113 D CB 0.415 41.209 40.800 -0.010 0.000 1.019 113 D HN -0.247 nan 8.370 nan 0.000 0.516 114 I N 2.410 122.955 120.570 -0.042 0.000 2.087 114 I HA -0.295 3.875 4.170 0.000 0.000 0.240 114 I C 1.476 177.575 176.117 -0.030 0.000 1.054 114 I CA 1.384 62.655 61.300 -0.048 0.000 1.311 114 I CB -0.644 37.307 38.000 -0.081 0.000 1.024 114 I HN 0.356 nan 8.210 nan 0.000 0.402 115 D N 0.735 121.119 120.400 -0.027 0.000 2.149 115 D HA -0.125 4.515 4.640 0.000 0.000 0.198 115 D C 2.220 178.523 176.300 0.006 0.000 0.990 115 D CA 1.525 55.518 54.000 -0.011 0.000 0.839 115 D CB -0.085 40.708 40.800 -0.012 0.000 0.948 115 D HN 0.380 nan 8.370 nan 0.000 0.460 116 A N 0.474 123.298 122.820 0.006 0.000 1.898 116 A HA -0.162 4.158 4.320 0.000 0.000 0.216 116 A C 2.104 179.710 177.584 0.036 0.000 1.181 116 A CA 1.670 53.719 52.037 0.019 0.000 0.620 116 A CB -0.511 18.497 19.000 0.014 0.000 0.819 116 A HN 0.150 nan 8.150 nan 0.000 0.442 117 E N 0.139 120.355 120.200 0.027 0.000 2.038 117 E HA -0.196 4.154 4.350 0.000 0.000 0.195 117 E C 1.880 178.521 176.600 0.069 0.000 1.000 117 E CA 2.090 58.515 56.400 0.042 0.000 0.803 117 E CB -0.955 28.749 29.700 0.006 0.000 0.750 117 E HN 0.547 nan 8.360 nan 0.000 0.448 118 C N 0.557 119.881 119.300 0.039 0.000 2.429 118 C HA -0.024 4.436 4.460 0.000 0.000 0.277 118 C C 2.752 177.812 174.990 0.117 0.000 1.262 118 C CA 1.019 60.075 59.018 0.063 0.000 1.733 118 C CB -1.079 26.676 27.740 0.025 0.000 2.010 118 C HN 0.491 nan 8.230 nan 0.000 0.483 119 R N 0.821 121.370 120.500 0.081 0.000 2.073 119 R HA -0.184 4.156 4.340 0.000 0.000 0.234 119 R C 2.250 178.609 176.300 0.098 0.000 1.134 119 R CA 1.716 57.861 56.100 0.075 0.000 0.952 119 R CB -0.320 30.009 30.300 0.047 0.000 0.850 119 R HN 0.638 nan 8.270 nan 0.000 0.433 120 Q N -1.040 118.829 119.800 0.115 0.000 2.167 120 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 120 Q C 1.805 177.925 176.000 0.200 0.000 0.970 120 Q CA 1.464 57.345 55.803 0.130 0.000 0.855 120 Q CB -0.206 28.606 28.738 0.124 0.000 0.911 120 Q HN 0.392 nan 8.270 nan 0.000 0.438 121 Y N 1.979 122.334 120.300 0.093 0.000 2.145 121 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 121 Y C 2.185 178.131 175.900 0.077 0.000 1.145 121 Y CA 1.450 59.635 58.100 0.142 0.000 1.148 121 Y CB 0.127 38.667 38.460 0.134 0.000 0.981 121 Y HN 0.049 nan 8.280 nan 0.000 0.507 122 E N -0.045 120.240 120.200 0.142 0.000 2.110 122 E HA -0.217 4.133 4.350 0.000 0.000 0.193 122 E C 2.064 178.645 176.600 -0.033 0.000 0.988 122 E CA 1.372 57.777 56.400 0.009 0.000 0.804 122 E CB -0.180 29.547 29.700 0.044 0.000 0.745 122 E HN 0.511 nan 8.360 nan 0.000 0.458 123 E N 0.910 121.122 120.200 0.020 0.000 2.051 123 E HA -0.145 4.205 4.350 0.000 0.000 0.192 123 E C 1.976 178.577 176.600 0.001 0.000 0.991 123 E CA 0.964 57.370 56.400 0.010 0.000 0.799 123 E CB 0.008 29.728 29.700 0.033 0.000 0.748 123 E HN -0.070 nan 8.360 nan 0.000 0.449 124 K N 0.303 120.729 120.400 0.043 0.000 2.063 124 K HA -0.135 4.185 4.320 0.000 0.000 0.208 124 K C 2.112 178.799 176.600 0.144 0.000 1.048 124 K CA 1.163 57.529 56.287 0.132 0.000 0.928 124 K CB -0.454 32.224 32.500 0.297 0.000 0.713 124 K HN 0.232 nan 8.250 nan 0.000 0.442 125 I N 0.365 120.819 120.570 -0.192 0.000 2.179 125 I HA -0.293 3.877 4.170 0.000 0.000 0.242 125 I C 2.427 178.479 176.117 -0.109 0.000 1.088 125 I CA 1.271 62.321 61.300 -0.418 0.000 1.357 125 I CB -0.202 37.372 38.000 -0.709 0.000 1.051 125 I HN 0.123 nan 8.210 nan 0.000 0.409 126 R N 0.613 121.059 120.500 -0.091 0.000 2.115 126 R HA -0.130 4.210 4.340 0.000 0.000 0.230 126 R C 2.555 178.839 176.300 -0.028 0.000 1.111 126 R CA 1.616 57.687 56.100 -0.048 0.000 0.976 126 R CB -0.436 29.839 30.300 -0.041 0.000 0.870 126 R HN 0.486 nan 8.270 nan 0.000 0.445 127 S N -0.031 115.639 115.700 -0.050 0.000 2.400 127 S HA -0.182 4.288 4.470 0.000 0.000 0.232 127 S C 1.677 176.182 174.600 -0.159 0.000 1.025 127 S CA 0.991 59.116 58.200 -0.125 0.000 0.993 127 S CB -0.363 62.714 63.200 -0.205 0.000 0.808 127 S HN 0.337 nan 8.310 nan 0.000 0.478 128 Y N 1.966 122.280 120.300 0.023 0.000 2.420 128 Y HA 0.368 4.918 4.550 0.000 0.000 0.292 128 Y C 2.352 178.255 175.900 0.006 0.000 1.119 128 Y CA 0.262 58.386 58.100 0.040 0.000 1.229 128 Y CB -0.177 38.325 38.460 0.071 0.000 1.026 128 Y HN 0.533 nan 8.280 nan 0.000 0.554 129 G N 0.146 109.004 108.800 0.097 0.000 3.102 129 G HA2 -0.193 3.767 3.960 0.000 0.000 0.200 129 G HA3 -0.193 3.767 3.960 0.000 0.000 0.200 129 G C -0.029 174.848 174.900 -0.039 0.000 1.685 129 G CA -0.065 45.054 45.100 0.032 0.000 1.299 129 G HN 0.354 nan 8.290 nan 0.000 0.576 130 K N -0.362 119.967 120.400 -0.119 0.000 2.575 130 K HA 0.728 5.048 4.320 0.000 0.000 0.279 130 K C -1.054 175.276 176.600 -0.450 0.000 0.969 130 K CA -1.138 55.013 56.287 -0.226 0.000 0.868 130 K CB 1.583 33.980 32.500 -0.172 0.000 1.457 130 K HN 0.321 nan 8.250 nan 0.000 0.426 131 I N 3.494 123.847 120.570 -0.362 0.000 2.416 131 I HA 0.072 4.242 4.170 0.000 0.000 0.288 131 I C 1.133 176.974 176.117 -0.460 0.000 1.051 131 I CA -0.680 60.374 61.300 -0.411 0.000 1.375 131 I CB 0.642 38.498 38.000 -0.240 0.000 1.407 131 I HN 0.654 nan 8.210 nan 0.000 0.516 132 H N 5.686 124.506 119.070 -0.416 0.000 2.436 132 H HA 0.145 4.701 4.556 0.000 0.000 0.294 132 H C -0.056 175.142 175.328 -0.216 0.000 1.048 132 H CA 0.789 56.566 56.048 -0.453 0.000 1.353 132 H CB 0.467 29.560 29.762 -1.114 0.000 1.414 132 H HN 0.309 nan 8.280 nan 0.000 0.536 133 L N -0.013 121.149 121.223 -0.102 0.000 2.562 133 L HA 0.318 4.658 4.340 0.000 0.000 0.266 133 L C -2.007 174.929 176.870 0.110 0.000 0.949 133 L CA -0.729 54.182 54.840 0.120 0.000 0.879 133 L CB 1.847 44.086 42.059 0.300 0.000 1.278 133 L HN -0.202 nan 8.230 nan 0.000 0.404 134 F N 5.900 125.874 119.950 0.040 0.000 2.427 134 F HA 0.621 5.148 4.527 0.000 0.000 0.348 134 F C -0.226 175.588 175.800 0.024 0.000 1.125 134 F CA -0.674 57.342 58.000 0.026 0.000 0.989 134 F CB 1.648 40.641 39.000 -0.012 0.000 1.165 134 F HN 0.592 nan 8.300 nan 0.000 0.442 135 M N 5.111 124.962 119.600 0.419 0.000 2.264 135 M HA 0.710 5.190 4.480 0.000 0.000 0.352 135 M C -0.290 176.151 176.300 0.235 0.000 1.173 135 M CA 0.054 55.493 55.300 0.231 0.000 1.075 135 M CB 1.048 33.712 32.600 0.106 0.000 1.621 135 M HN 0.717 nan 8.290 nan 0.000 0.457 136 G N 1.987 110.831 108.800 0.074 0.000 2.721 136 G HA2 0.744 4.704 3.960 0.000 0.000 0.296 136 G HA3 0.744 4.704 3.960 0.000 0.000 0.296 136 G C -1.302 173.565 174.900 -0.055 0.000 1.383 136 G CA -0.543 44.558 45.100 0.001 0.000 0.788 136 G HN 0.930 nan 8.290 nan 0.000 0.500 137 G N -2.131 106.614 108.800 -0.093 0.000 3.075 137 G HA2 0.745 4.705 3.960 0.000 0.000 0.253 137 G HA3 0.745 4.705 3.960 0.000 0.000 0.253 137 G C -1.452 173.354 174.900 -0.157 0.000 1.353 137 G CA -0.449 44.584 45.100 -0.113 0.000 1.051 137 G HN 1.510 nan 8.290 nan 0.000 0.553 138 V N -0.786 119.023 119.914 -0.174 0.000 2.888 138 V HA 0.755 4.875 4.120 0.000 0.000 0.309 138 V C 0.543 176.464 176.094 -0.288 0.000 1.114 138 V CA 0.107 62.275 62.300 -0.220 0.000 0.940 138 V CB 1.646 33.392 31.823 -0.129 0.000 1.021 138 V HN 1.257 nan 8.190 nan 0.000 0.426 139 G N 3.204 111.686 108.800 -0.529 0.000 2.606 139 G HA2 0.184 4.144 3.960 0.000 0.000 0.252 139 G HA3 0.184 4.144 3.960 0.000 0.000 0.252 139 G C 0.579 175.380 174.900 -0.165 0.000 1.206 139 G CA -0.186 44.588 45.100 -0.543 0.000 0.861 139 G HN 0.808 nan 8.290 nan 0.000 0.561 140 N N 0.337 119.009 118.700 -0.047 0.000 2.272 140 N HA -0.106 4.635 4.740 0.000 0.000 0.185 140 N C 1.411 176.959 175.510 0.063 0.000 1.014 140 N CA 1.484 54.554 53.050 0.033 0.000 0.870 140 N CB 0.066 38.576 38.487 0.038 0.000 0.975 140 N HN 0.693 nan 8.380 nan 0.000 0.433 141 D N -1.665 118.703 120.400 -0.052 0.000 2.358 141 D HA 0.210 4.850 4.640 0.000 0.000 0.224 141 D C 1.098 177.110 176.300 -0.480 0.000 1.123 141 D CA 0.146 53.913 54.000 -0.389 0.000 0.833 141 D CB -0.392 40.203 40.800 -0.341 0.000 0.946 141 D HN 0.170 nan 8.370 nan 0.000 0.505 142 G N 0.979 109.756 108.800 -0.039 0.000 2.179 142 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 142 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 142 G C 0.384 175.265 174.900 -0.031 0.000 0.977 142 G CA 0.404 45.567 45.100 0.105 0.000 0.641 142 G HN 0.836 nan 8.290 nan 0.000 0.533 143 H N 0.068 119.068 119.070 -0.117 0.000 2.660 143 H HA 0.617 5.173 4.556 0.000 0.000 0.374 143 H C -0.251 175.013 175.328 -0.107 0.000 1.291 143 H CA -0.222 55.757 56.048 -0.116 0.000 1.437 143 H CB 1.007 30.686 29.762 -0.139 0.000 1.509 143 H HN 0.062 nan 8.280 nan 0.000 0.614 144 I N 1.100 121.654 120.570 -0.026 0.000 2.433 144 I HA 0.315 4.485 4.170 0.000 0.000 0.292 144 I C 1.275 177.371 176.117 -0.034 0.000 1.001 144 I CA 0.389 61.621 61.300 -0.114 0.000 1.119 144 I CB 0.574 38.502 38.000 -0.120 0.000 1.289 144 I HN 1.061 nan 8.210 nan 0.000 0.438 145 A N 5.874 128.612 122.820 -0.137 0.000 5.483 145 A HA -0.314 4.006 4.320 0.000 0.000 0.309 145 A C 0.509 177.980 177.584 -0.188 0.000 1.898 145 A CA 1.733 53.661 52.037 -0.181 0.000 0.716 145 A CB -1.590 17.361 19.000 -0.080 0.000 1.309 145 A HN 0.585 nan 8.150 nan 0.000 0.380 146 F N 2.012 121.975 119.950 0.022 0.000 2.641 146 F HA 0.224 4.751 4.527 0.000 0.000 0.302 146 F C 1.084 176.857 175.800 -0.044 0.000 1.098 146 F CA -0.027 57.966 58.000 -0.011 0.000 1.318 146 F CB -0.007 38.963 39.000 -0.050 0.000 1.035 146 F HN 0.294 nan 8.300 nan 0.000 0.551 147 N N 2.579 121.345 118.700 0.111 0.000 2.513 147 N HA 0.003 4.743 4.740 0.000 0.000 0.268 147 N C 0.330 175.821 175.510 -0.031 0.000 1.180 147 N CA 0.075 53.151 53.050 0.044 0.000 0.948 147 N CB 0.778 39.284 38.487 0.033 0.000 1.083 147 N HN 0.302 nan 8.380 nan 0.000 0.455 148 E N 2.213 122.375 120.200 -0.063 0.000 2.374 148 E HA 0.338 4.689 4.350 0.000 0.000 0.260 148 E C -2.610 173.917 176.600 -0.122 0.000 1.101 148 E CA -1.619 54.703 56.400 -0.129 0.000 0.907 148 E CB -0.170 29.468 29.700 -0.103 0.000 1.014 148 E HN 0.197 nan 8.360 nan 0.000 0.427 149 P HA 0.104 nan 4.420 nan 0.000 0.272 149 P C -0.318 176.848 177.300 -0.224 0.000 1.223 149 P CA 1.471 64.450 63.100 -0.201 0.000 0.784 149 P CB 0.614 32.152 31.700 -0.270 0.000 0.923 150 A N 0.734 123.375 122.820 -0.298 0.000 2.952 150 A HA -0.185 4.135 4.320 0.000 0.000 0.252 150 A C 0.773 178.275 177.584 -0.137 0.000 1.323 150 A CA 0.819 52.595 52.037 -0.435 0.000 0.957 150 A CB -2.606 16.093 19.000 -0.502 0.000 1.130 150 A HN 0.431 nan 8.150 nan 0.000 0.799 151 S N 0.256 115.914 115.700 -0.071 0.000 2.579 151 S HA 0.440 4.910 4.470 0.000 0.000 0.275 151 S C 0.742 175.364 174.600 0.036 0.000 1.345 151 S CA 0.499 58.691 58.200 -0.013 0.000 1.031 151 S CB 1.183 64.378 63.200 -0.009 0.000 0.892 151 S HN 1.433 nan 8.310 nan 0.000 0.529 152 S N 1.182 116.907 115.700 0.042 0.000 2.562 152 S HA 0.101 4.571 4.470 0.000 0.000 0.281 152 S C 0.940 175.567 174.600 0.045 0.000 1.333 152 S CA -0.676 57.557 58.200 0.055 0.000 1.052 152 S CB 0.055 63.279 63.200 0.040 0.000 0.884 152 S HN 0.486 nan 8.310 nan 0.000 0.506 153 L N 4.124 125.377 121.223 0.050 0.000 2.551 153 L HA 0.211 4.551 4.340 0.000 0.000 0.228 153 L C 2.048 178.936 176.870 0.030 0.000 1.153 153 L CA 1.429 56.294 54.840 0.041 0.000 0.851 153 L CB -0.905 41.182 42.059 0.046 0.000 0.959 153 L HN 0.841 nan 8.230 nan 0.000 0.451 154 A N -1.660 121.177 122.820 0.027 0.000 2.503 154 A HA 0.279 4.599 4.320 0.000 0.000 0.263 154 A C 1.045 178.641 177.584 0.021 0.000 1.258 154 A CA -0.007 52.043 52.037 0.022 0.000 0.936 154 A CB -0.340 18.672 19.000 0.020 0.000 1.070 154 A HN 0.295 nan 8.150 nan 0.000 0.522 155 S N 0.532 116.245 115.700 0.022 0.000 2.566 155 S HA 0.454 4.924 4.470 0.000 0.000 0.280 155 S C 0.245 174.859 174.600 0.024 0.000 1.343 155 S CA -0.185 58.028 58.200 0.021 0.000 1.036 155 S CB 1.037 64.249 63.200 0.020 0.000 0.866 155 S HN 0.417 nan 8.310 nan 0.000 0.526 156 R N 0.189 120.706 120.500 0.029 0.000 2.960 156 R HA 0.496 4.836 4.340 0.000 0.000 0.249 156 R C -0.239 176.091 176.300 0.050 0.000 1.192 156 R CA -0.859 55.265 56.100 0.040 0.000 1.035 156 R CB 0.395 30.717 30.300 0.037 0.000 1.234 156 R HN 0.755 nan 8.270 nan 0.000 0.493 157 T N 3.165 117.764 114.554 0.076 0.000 2.905 157 T HA 0.131 4.481 4.350 0.000 0.000 0.299 157 T C 0.524 175.250 174.700 0.043 0.000 1.024 157 T CA 0.544 62.693 62.100 0.081 0.000 1.151 157 T CB 0.046 69.004 68.868 0.148 0.000 0.987 157 T HN 0.499 nan 8.240 nan 0.000 0.535 158 R N 2.063 122.575 120.500 0.020 0.000 2.741 158 R HA 0.544 4.884 4.340 0.000 0.000 0.274 158 R C -1.392 174.900 176.300 -0.013 0.000 1.029 158 R CA -1.070 55.033 56.100 0.005 0.000 0.880 158 R CB 1.041 31.349 30.300 0.013 0.000 1.264 158 R HN 0.534 nan 8.270 nan 0.000 0.465 159 I N 0.968 121.528 120.570 -0.016 0.000 2.532 159 I HA 0.370 4.540 4.170 0.000 0.000 0.292 159 I C -0.842 175.288 176.117 0.021 0.000 1.014 159 I CA -0.565 60.725 61.300 -0.016 0.000 1.340 159 I CB 0.862 38.840 38.000 -0.037 0.000 1.422 159 I HN 0.482 nan 8.210 nan 0.000 0.528 160 K N 4.504 124.915 120.400 0.018 0.000 2.464 160 K HA 0.371 4.691 4.320 0.000 0.000 0.253 160 K C -1.143 175.456 176.600 -0.002 0.000 0.933 160 K CA -0.695 55.597 56.287 0.008 0.000 0.801 160 K CB 2.142 34.622 32.500 -0.034 0.000 1.271 160 K HN 0.518 nan 8.250 nan 0.000 0.430 161 T N 3.193 117.722 114.554 -0.041 0.000 2.749 161 T HA 0.327 4.677 4.350 0.000 0.000 0.295 161 T C 1.009 175.590 174.700 -0.198 0.000 0.936 161 T CA -0.494 61.460 62.100 -0.243 0.000 1.060 161 T CB 0.205 68.936 68.868 -0.229 0.000 0.904 161 T HN 0.247 nan 8.240 nan 0.000 0.500 183 K N -1.043 119.332 120.400 -0.042 0.000 2.313 183 K HA 0.320 4.640 4.320 0.000 0.000 0.197 183 K C -0.182 176.202 176.600 -0.360 0.000 1.061 183 K CA 1.013 57.190 56.287 -0.183 0.000 0.980 183 K CB 0.129 32.542 32.500 -0.145 0.000 0.888 183 K HN 0.373 nan 8.250 nan 0.000 0.502 184 Y N -1.121 119.148 120.300 -0.051 0.000 2.633 184 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 184 Y C -0.550 175.289 175.900 -0.103 0.000 1.045 184 Y CA -1.486 56.560 58.100 -0.089 0.000 1.098 184 Y CB 2.042 40.455 38.460 -0.078 0.000 1.296 184 Y HN -0.142 nan 8.280 nan 0.000 0.494 185 A N 0.897 123.673 122.820 -0.072 0.000 2.572 185 A HA 0.757 5.077 4.320 0.000 0.000 0.295 185 A C -2.304 175.138 177.584 -0.237 0.000 1.072 185 A CA -0.629 51.243 52.037 -0.274 0.000 0.691 185 A CB 1.281 19.755 19.000 -0.877 0.000 1.291 185 A HN 0.497 nan 8.150 nan 0.000 0.404 186 L N 0.991 122.089 121.223 -0.208 0.000 2.295 186 L HA 0.802 5.142 4.340 0.000 0.000 0.285 186 L C 0.530 177.318 176.870 -0.137 0.000 1.035 186 L CA 0.305 55.055 54.840 -0.150 0.000 0.806 186 L CB 1.487 43.454 42.059 -0.153 0.000 1.214 186 L HN 0.819 nan 8.230 nan 0.000 0.426 187 T N 2.527 117.053 114.554 -0.047 0.000 2.933 187 T HA 0.590 4.940 4.350 0.000 0.000 0.305 187 T C -0.571 174.162 174.700 0.054 0.000 1.092 187 T CA -0.568 61.559 62.100 0.045 0.000 1.008 187 T CB 1.138 70.123 68.868 0.196 0.000 1.102 187 T HN 0.428 nan 8.240 nan 0.000 0.469 188 V N 2.758 122.728 119.914 0.095 0.000 3.096 188 V HA 0.782 4.902 4.120 0.000 0.000 0.306 188 V C 1.029 177.163 176.094 0.066 0.000 1.088 188 V CA -0.023 62.359 62.300 0.136 0.000 1.129 188 V CB 0.093 32.057 31.823 0.235 0.000 1.014 188 V HN 1.012 nan 8.190 nan 0.000 0.486 189 G N 0.879 109.712 108.800 0.055 0.000 2.522 189 G HA2 0.440 4.400 3.960 0.000 0.000 0.304 189 G HA3 0.440 4.400 3.960 0.000 0.000 0.304 189 G C 0.656 175.546 174.900 -0.017 0.000 1.210 189 G CA -0.201 44.913 45.100 0.022 0.000 0.960 189 G HN 0.861 nan 8.290 nan 0.000 0.497 190 V N 1.019 120.923 119.914 -0.017 0.000 2.427 190 V HA -0.076 4.044 4.120 0.000 0.000 0.248 190 V C 2.995 179.074 176.094 -0.026 0.000 1.051 190 V CA 2.329 64.606 62.300 -0.037 0.000 1.048 190 V CB -0.917 30.899 31.823 -0.010 0.000 0.666 190 V HN 0.823 nan 8.190 nan 0.000 0.456 191 G N -0.021 108.779 108.800 0.000 0.000 2.402 191 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 191 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 191 G C 1.672 176.580 174.900 0.013 0.000 1.162 191 G CA 1.467 46.575 45.100 0.013 0.000 0.777 191 G HN 0.477 nan 8.290 nan 0.000 0.539 192 T N 1.523 116.084 114.554 0.012 0.000 2.684 192 T HA -0.120 4.230 4.350 0.000 0.000 0.267 192 T C 2.175 176.893 174.700 0.031 0.000 1.036 192 T CA 1.033 63.154 62.100 0.037 0.000 1.148 192 T CB -0.235 68.681 68.868 0.080 0.000 0.863 192 T HN 0.104 nan 8.240 nan 0.000 0.436 193 L N 0.909 122.065 121.223 -0.113 0.000 2.027 193 L HA 0.029 4.369 4.340 0.000 0.000 0.206 193 L C 2.275 179.092 176.870 -0.088 0.000 1.074 193 L CA 1.722 56.377 54.840 -0.309 0.000 0.745 193 L CB -0.901 40.870 42.059 -0.480 0.000 0.898 193 L HN 0.329 nan 8.230 nan 0.000 0.433 194 L N -0.118 121.098 121.223 -0.010 0.000 2.191 194 L HA -0.214 4.126 4.340 0.000 0.000 0.212 194 L C 1.947 178.943 176.870 0.209 0.000 1.103 194 L CA 0.902 55.828 54.840 0.143 0.000 0.769 194 L CB -0.610 41.527 42.059 0.129 0.000 0.908 194 L HN 0.254 nan 8.230 nan 0.000 0.438 195 D N 0.551 121.018 120.400 0.112 0.000 2.348 195 D HA 0.026 4.666 4.640 0.000 0.000 0.216 195 D C 1.050 177.416 176.300 0.111 0.000 0.970 195 D CA 0.455 54.505 54.000 0.084 0.000 0.889 195 D CB -0.012 40.807 40.800 0.032 0.000 0.912 195 D HN 0.251 nan 8.370 nan 0.000 0.524 196 A N 0.682 123.609 122.820 0.178 0.000 2.445 196 A HA 0.025 4.345 4.320 0.000 0.000 0.242 196 A C 1.454 179.172 177.584 0.224 0.000 1.075 196 A CA -0.185 51.952 52.037 0.167 0.000 0.777 196 A CB 0.477 19.623 19.000 0.244 0.000 1.013 196 A HN 0.097 nan 8.150 nan 0.000 0.493 197 E N 0.407 120.685 120.200 0.130 0.000 2.150 197 E HA -0.125 4.225 4.350 0.000 0.000 0.193 197 E C 0.473 177.245 176.600 0.287 0.000 0.985 197 E CA 1.353 57.854 56.400 0.168 0.000 0.814 197 E CB 0.140 29.917 29.700 0.128 0.000 0.752 197 E HN 0.737 nan 8.360 nan 0.000 0.466 198 E N -0.488 119.863 120.200 0.251 0.000 2.308 198 E HA 0.340 4.690 4.350 0.000 0.000 0.275 198 E C -1.861 174.810 176.600 0.118 0.000 0.890 198 E CA -0.687 55.855 56.400 0.237 0.000 0.754 198 E CB 2.256 32.108 29.700 0.252 0.000 1.207 198 E HN -0.071 nan 8.360 nan 0.000 0.426 199 V N 5.004 124.897 119.914 -0.036 0.000 2.487 199 V HA 0.446 4.566 4.120 0.000 0.000 0.298 199 V C -0.308 175.772 176.094 -0.023 0.000 1.028 199 V CA -0.634 61.612 62.300 -0.090 0.000 0.860 199 V CB 1.613 33.218 31.823 -0.365 0.000 0.991 199 V HN 0.790 nan 8.190 nan 0.000 0.427 200 M N 6.454 126.079 119.600 0.041 0.000 2.134 200 M HA 0.586 5.066 4.480 0.000 0.000 0.310 200 M C -1.784 174.515 176.300 -0.002 0.000 0.966 200 M CA -0.493 54.826 55.300 0.032 0.000 0.922 200 M CB 1.065 33.733 32.600 0.113 0.000 1.537 200 M HN 0.416 nan 8.290 nan 0.000 0.424 201 I N 6.263 126.801 120.570 -0.053 0.000 2.354 201 I HA 0.346 4.516 4.170 0.000 0.000 0.292 201 I C -0.461 175.609 176.117 -0.078 0.000 0.989 201 I CA -0.637 60.620 61.300 -0.072 0.000 1.188 201 I CB 1.379 39.321 38.000 -0.097 0.000 1.342 201 I HN 0.765 nan 8.210 nan 0.000 0.457 202 L N 6.617 127.799 121.223 -0.067 0.000 2.290 202 L HA 0.411 4.751 4.340 0.000 0.000 0.284 202 L C -0.329 176.494 176.870 -0.078 0.000 1.078 202 L CA -0.575 54.223 54.840 -0.069 0.000 0.815 202 L CB 1.215 43.239 42.059 -0.058 0.000 1.162 202 L HN 0.252 nan 8.230 nan 0.000 0.435 203 V N 5.993 125.856 119.914 -0.085 0.000 2.376 203 V HA 0.467 4.587 4.120 0.000 0.000 0.287 203 V C -0.116 175.939 176.094 -0.065 0.000 1.015 203 V CA -0.368 61.885 62.300 -0.079 0.000 0.834 203 V CB 1.633 33.401 31.823 -0.092 0.000 1.001 203 V HN 0.530 nan 8.190 nan 0.000 0.428 204 L N 4.122 125.315 121.223 -0.050 0.000 2.385 204 L HA 0.963 5.303 4.340 0.000 0.000 0.273 204 L C 0.425 177.279 176.870 -0.027 0.000 0.990 204 L CA -0.498 54.321 54.840 -0.036 0.000 0.821 204 L CB 2.067 44.110 42.059 -0.027 0.000 1.279 204 L HN 0.885 nan 8.230 nan 0.000 0.412 205 G N 1.018 109.805 108.800 -0.022 0.000 2.712 205 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 205 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 205 G C 0.452 175.345 174.900 -0.012 0.000 1.181 205 G CA -0.167 44.925 45.100 -0.013 0.000 0.762 205 G HN 0.858 nan 8.290 nan 0.000 0.641 206 S N -0.038 115.658 115.700 -0.006 0.000 2.442 206 S HA -0.172 4.298 4.470 0.000 0.000 0.236 206 S C 2.112 176.715 174.600 0.004 0.000 1.007 206 S CA 1.865 60.062 58.200 -0.004 0.000 0.965 206 S CB -0.327 62.873 63.200 -0.001 0.000 0.773 206 S HN 1.040 nan 8.310 nan 0.000 0.504 207 Q N 1.274 121.078 119.800 0.006 0.000 2.197 207 Q HA -0.065 4.275 4.340 0.000 0.000 0.207 207 Q C 1.359 177.373 176.000 0.023 0.000 0.984 207 Q CA 1.123 56.935 55.803 0.014 0.000 0.869 207 Q CB -0.357 28.385 28.738 0.008 0.000 0.906 207 Q HN 0.370 nan 8.270 nan 0.000 0.426 208 K N -0.078 120.328 120.400 0.009 0.000 2.358 208 K HA 0.310 4.630 4.320 0.000 0.000 0.197 208 K C 1.550 178.154 176.600 0.007 0.000 1.025 208 K CA 0.575 56.869 56.287 0.011 0.000 1.104 208 K CB 0.442 32.931 32.500 -0.019 0.000 0.855 208 K HN 0.228 nan 8.250 nan 0.000 0.531 209 A N 1.495 124.316 122.820 0.001 0.000 1.883 209 A HA -0.131 4.189 4.320 0.000 0.000 0.217 209 A C 2.143 179.705 177.584 -0.036 0.000 1.186 209 A CA 1.270 53.296 52.037 -0.019 0.000 0.624 209 A CB -0.570 18.421 19.000 -0.016 0.000 0.822 209 A HN 0.218 nan 8.150 nan 0.000 0.444 210 L N -0.953 120.265 121.223 -0.008 0.000 2.093 210 L HA -0.175 4.165 4.340 0.000 0.000 0.208 210 L C 3.066 179.833 176.870 -0.173 0.000 1.085 210 L CA 0.949 55.741 54.840 -0.081 0.000 0.755 210 L CB -0.496 41.592 42.059 0.047 0.000 0.904 210 L HN 0.451 nan 8.230 nan 0.000 0.435 211 A N -0.107 122.755 122.820 0.070 0.000 1.930 211 A HA -0.199 4.121 4.320 0.000 0.000 0.217 211 A C 2.195 179.763 177.584 -0.027 0.000 1.175 211 A CA 1.425 53.548 52.037 0.144 0.000 0.627 211 A CB -0.583 18.538 19.000 0.202 0.000 0.815 211 A HN 0.311 nan 8.150 nan 0.000 0.443 212 L N -0.546 120.644 121.223 -0.055 0.000 2.046 212 L HA -0.182 4.158 4.340 0.000 0.000 0.208 212 L C 2.467 179.267 176.870 -0.117 0.000 1.077 212 L CA 2.377 57.165 54.840 -0.087 0.000 0.747 212 L CB -0.604 41.404 42.059 -0.085 0.000 0.896 212 L HN 0.472 nan 8.230 nan 0.000 0.432 213 Q N -0.138 119.577 119.800 -0.143 0.000 2.061 213 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 213 Q C 2.139 178.007 176.000 -0.220 0.000 0.984 213 Q CA 2.079 57.783 55.803 -0.165 0.000 0.846 213 Q CB -0.294 28.335 28.738 -0.181 0.000 0.902 213 Q HN 0.642 nan 8.270 nan 0.000 0.421 214 A N 0.521 123.132 122.820 -0.348 0.000 1.933 214 A HA -0.063 4.257 4.320 0.000 0.000 0.218 214 A C 2.286 179.769 177.584 -0.170 0.000 1.175 214 A CA 1.949 53.747 52.037 -0.399 0.000 0.628 214 A CB -0.732 17.822 19.000 -0.743 0.000 0.814 214 A HN 0.483 nan 8.150 nan 0.000 0.444 215 A N -0.857 121.899 122.820 -0.106 0.000 1.898 215 A HA 0.095 4.415 4.320 0.000 0.000 0.216 215 A C 2.183 179.731 177.584 -0.059 0.000 1.181 215 A CA 1.840 53.844 52.037 -0.056 0.000 0.620 215 A CB -0.600 18.366 19.000 -0.057 0.000 0.819 215 A HN 0.374 nan 8.150 nan 0.000 0.442 216 V N -0.728 119.140 119.914 -0.075 0.000 2.492 216 V HA -0.059 4.061 4.120 0.000 0.000 0.241 216 V C 2.138 178.234 176.094 0.004 0.000 1.041 216 V CA 1.753 64.028 62.300 -0.040 0.000 1.057 216 V CB -0.502 31.279 31.823 -0.069 0.000 0.711 216 V HN 0.582 nan 8.190 nan 0.000 0.468 217 E N 0.159 120.341 120.200 -0.030 0.000 2.364 217 E HA 0.189 4.539 4.350 0.000 0.000 0.196 217 E C 1.318 177.883 176.600 -0.059 0.000 0.990 217 E CA 0.396 56.778 56.400 -0.031 0.000 0.886 217 E CB 0.199 29.875 29.700 -0.040 0.000 0.866 217 E HN 0.584 nan 8.360 nan 0.000 0.493 218 G N 0.959 109.702 108.800 -0.095 0.000 2.621 218 G HA2 0.213 4.173 3.960 0.000 0.000 0.271 218 G HA3 0.213 4.173 3.960 0.000 0.000 0.271 218 G C 0.251 175.117 174.900 -0.057 0.000 1.236 218 G CA -0.463 44.574 45.100 -0.107 0.000 0.958 218 G HN 0.335 nan 8.290 nan 0.000 0.512 219 C N -1.486 117.788 119.300 -0.043 0.000 2.362 219 C HA 0.690 5.150 4.460 0.000 0.000 0.363 219 C C 0.666 175.665 174.990 0.016 0.000 1.220 219 C CA -1.221 57.792 59.018 -0.009 0.000 2.379 219 C CB 0.593 28.331 27.740 -0.004 0.000 2.351 219 C HN 0.518 nan 8.230 nan 0.000 0.582 220 V N 3.935 123.866 119.914 0.028 0.000 2.540 220 V HA 0.266 4.386 4.120 0.000 0.000 0.297 220 V C 0.185 176.323 176.094 0.074 0.000 1.024 220 V CA 1.007 63.337 62.300 0.051 0.000 1.105 220 V CB -0.416 31.430 31.823 0.040 0.000 0.938 220 V HN 1.158 nan 8.190 nan 0.000 0.482 221 N N 1.198 119.974 118.700 0.125 0.000 2.516 221 N HA 0.225 4.965 4.740 0.000 0.000 0.268 221 N C 0.196 175.868 175.510 0.270 0.000 1.096 221 N CA -0.535 52.624 53.050 0.182 0.000 0.954 221 N CB 0.759 39.374 38.487 0.214 0.000 1.676 221 N HN 0.704 nan 8.380 nan 0.000 0.490 222 H N 0.850 119.964 119.070 0.074 0.000 2.545 222 H HA 0.088 4.644 4.556 0.000 0.000 0.282 222 H C 0.674 176.025 175.328 0.038 0.000 1.020 222 H CA 0.203 56.282 56.048 0.052 0.000 1.243 222 H CB 0.145 29.924 29.762 0.029 0.000 1.377 222 H HN 0.352 nan 8.280 nan 0.000 0.581 223 M N 0.266 119.910 119.600 0.074 0.000 2.254 223 M HA -0.054 4.427 4.480 0.000 0.000 0.265 223 M C -0.218 175.943 176.300 -0.232 0.000 1.066 223 M CA 0.732 55.933 55.300 -0.166 0.000 1.123 223 M CB -0.589 31.973 32.600 -0.064 0.000 1.388 223 M HN 0.404 nan 8.290 nan 0.000 0.425 224 W N 0.706 122.010 121.300 0.007 0.000 2.296 224 W HA 0.284 4.944 4.660 0.000 0.000 0.333 224 W C 1.267 177.790 176.519 0.007 0.000 0.931 224 W CA -0.366 56.981 57.345 0.003 0.000 1.538 224 W CB 0.034 29.496 29.460 0.003 0.000 1.417 224 W HN 0.061 nan 8.180 nan 0.000 0.380 225 T N 1.465 116.080 114.554 0.101 0.000 2.721 225 T HA -0.306 4.044 4.350 0.000 0.000 0.268 225 T C 1.849 176.597 174.700 0.080 0.000 1.038 225 T CA 1.436 63.581 62.100 0.076 0.000 1.145 225 T CB -0.170 68.714 68.868 0.026 0.000 0.858 225 T HN 0.344 nan 8.240 nan 0.000 0.459 226 I N 2.009 122.632 120.570 0.088 0.000 2.399 226 I HA -0.200 3.970 4.170 0.000 0.000 0.254 226 I C 2.449 178.602 176.117 0.060 0.000 1.146 226 I CA 1.383 62.714 61.300 0.051 0.000 1.412 226 I CB -0.428 37.604 38.000 0.054 0.000 1.076 226 I HN 0.304 nan 8.210 nan 0.000 0.432 227 S N -1.289 114.477 115.700 0.111 0.000 2.442 227 S HA -0.188 4.282 4.470 0.000 0.000 0.236 227 S C 1.999 176.639 174.600 0.066 0.000 1.007 227 S CA 1.125 59.373 58.200 0.078 0.000 0.965 227 S CB -1.527 61.736 63.200 0.103 0.000 0.773 227 S HN 0.549 nan 8.310 nan 0.000 0.504 228 C N 1.348 120.692 119.300 0.074 0.000 2.491 228 C HA 0.324 4.784 4.460 0.000 0.000 0.277 228 C C 2.265 177.294 174.990 0.066 0.000 1.455 228 C CA -0.171 58.888 59.018 0.068 0.000 1.758 228 C CB -1.798 25.985 27.740 0.072 0.000 1.745 228 C HN 0.602 nan 8.230 nan 0.000 0.558 229 L N 0.449 121.701 121.223 0.048 0.000 2.456 229 L HA -0.155 4.185 4.340 0.000 0.000 0.224 229 L C 2.575 179.494 176.870 0.083 0.000 1.148 229 L CA 1.044 55.916 54.840 0.055 0.000 0.825 229 L CB -0.553 41.498 42.059 -0.013 0.000 0.937 229 L HN 0.490 nan 8.230 nan 0.000 0.450 230 Q N -0.111 119.725 119.800 0.060 0.000 2.291 230 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 230 Q C 1.981 178.022 176.000 0.069 0.000 0.976 230 Q CA 1.041 56.879 55.803 0.058 0.000 0.875 230 Q CB 0.070 28.834 28.738 0.042 0.000 0.927 230 Q HN 0.583 nan 8.270 nan 0.000 0.450 231 L N -0.625 120.643 121.223 0.076 0.000 2.567 231 L HA 0.081 4.421 4.340 0.000 0.000 0.225 231 L C 1.089 177.998 176.870 0.064 0.000 1.119 231 L CA -0.210 54.666 54.840 0.059 0.000 0.871 231 L CB -0.104 41.983 42.059 0.046 0.000 1.036 231 L HN 0.257 nan 8.230 nan 0.000 0.459 232 H N 2.870 121.954 119.070 0.023 0.000 2.683 232 H HA 0.083 4.639 4.556 0.000 0.000 0.339 232 H C -1.421 173.929 175.328 0.036 0.000 1.081 232 H CA -1.275 54.789 56.048 0.026 0.000 1.432 232 H CB 1.807 31.582 29.762 0.021 0.000 1.462 232 H HN -0.072 nan 8.280 nan 0.000 0.557 233 P HA -0.081 nan 4.420 nan 0.000 0.220 233 P C -0.129 177.241 177.300 0.117 0.000 1.148 233 P CA 1.197 64.255 63.100 -0.071 0.000 0.803 233 P CB 0.665 32.277 31.700 -0.148 0.000 0.782 234 K N -0.261 120.351 120.400 0.353 0.000 2.896 234 K HA 0.541 4.861 4.320 0.000 0.000 0.228 234 K C -1.497 175.270 176.600 0.280 0.000 1.151 234 K CA -0.395 56.070 56.287 0.297 0.000 1.035 234 K CB 1.084 33.733 32.500 0.249 0.000 1.263 234 K HN -0.085 nan 8.250 nan 0.000 0.574 235 A N 4.006 126.931 122.820 0.174 0.000 2.337 235 A HA 0.794 5.114 4.320 0.000 0.000 0.329 235 A C -0.722 176.863 177.584 0.002 0.000 1.146 235 A CA -0.707 51.349 52.037 0.032 0.000 0.800 235 A CB 0.618 19.620 19.000 0.004 0.000 1.220 235 A HN 0.596 nan 8.150 nan 0.000 0.472 236 I N 2.634 123.178 120.570 -0.042 0.000 2.533 236 I HA 0.364 4.534 4.170 0.000 0.000 0.290 236 I C -0.828 175.204 176.117 -0.141 0.000 1.056 236 I CA -0.561 60.681 61.300 -0.097 0.000 1.057 236 I CB 2.138 40.083 38.000 -0.092 0.000 1.240 236 I HN 0.478 nan 8.210 nan 0.000 0.423 237 M N 6.110 125.582 119.600 -0.214 0.000 2.227 237 M HA 0.477 4.957 4.480 0.000 0.000 0.335 237 M C -0.763 175.363 176.300 -0.290 0.000 1.053 237 M CA -0.816 54.352 55.300 -0.219 0.000 0.973 237 M CB 1.742 34.201 32.600 -0.236 0.000 1.623 237 M HN 0.172 nan 8.290 nan 0.000 0.434 238 V N 3.843 123.611 119.914 -0.243 0.000 2.350 238 V HA 0.585 4.705 4.120 0.000 0.000 0.285 238 V C -0.209 175.765 176.094 -0.201 0.000 1.014 238 V CA -0.599 61.526 62.300 -0.292 0.000 0.831 238 V CB 1.196 32.899 31.823 -0.200 0.000 1.000 238 V HN 1.076 nan 8.190 nan 0.000 0.433 239 C N 2.312 121.486 119.300 -0.210 0.000 3.044 239 C HA 0.895 5.355 4.460 0.000 0.000 0.315 239 C C -0.342 174.579 174.990 -0.115 0.000 1.320 239 C CA -0.913 58.020 59.018 -0.142 0.000 1.582 239 C CB 1.716 29.375 27.740 -0.136 0.000 2.039 239 C HN 0.833 nan 8.230 nan 0.000 0.466 240 D N -0.152 120.201 120.400 -0.078 0.000 2.487 240 D HA 0.312 4.952 4.640 0.000 0.000 0.262 240 D C 0.788 177.058 176.300 -0.050 0.000 1.130 240 D CA -0.389 53.578 54.000 -0.056 0.000 1.038 240 D CB 0.448 41.226 40.800 -0.036 0.000 1.142 240 D HN 0.763 nan 8.370 nan 0.000 0.575 241 E N -0.326 119.853 120.200 -0.036 0.000 2.051 241 E HA -0.095 4.255 4.350 0.000 0.000 0.192 241 E C -1.062 175.523 176.600 -0.025 0.000 0.991 241 E CA 1.436 57.819 56.400 -0.029 0.000 0.799 241 E CB -1.503 28.186 29.700 -0.019 0.000 0.748 241 E HN 0.332 nan 8.360 nan 0.000 0.449 242 P HA -0.133 nan 4.420 nan 0.000 0.219 242 P C 1.262 178.550 177.300 -0.021 0.000 1.146 242 P CA 1.923 65.013 63.100 -0.017 0.000 0.808 242 P CB -0.181 31.511 31.700 -0.012 0.000 0.779 243 S N -1.757 113.925 115.700 -0.030 0.000 2.522 243 S HA -0.062 4.408 4.470 0.000 0.000 0.227 243 S C 1.601 176.176 174.600 -0.041 0.000 0.986 243 S CA 1.216 59.395 58.200 -0.036 0.000 0.929 243 S CB -1.636 61.535 63.200 -0.049 0.000 0.769 243 S HN 0.257 nan 8.310 nan 0.000 0.529 244 T N -1.066 113.465 114.554 -0.038 0.000 3.129 244 T HA 0.273 4.623 4.350 0.000 0.000 0.251 244 T C 1.595 176.280 174.700 -0.024 0.000 1.117 244 T CA -0.198 61.881 62.100 -0.034 0.000 1.034 244 T CB -0.386 68.465 68.868 -0.027 0.000 0.968 244 T HN 0.114 nan 8.240 nan 0.000 0.526 245 M N 1.654 121.241 119.600 -0.022 0.000 2.195 245 M HA -0.035 4.445 4.480 0.000 0.000 0.260 245 M C 1.732 178.019 176.300 -0.021 0.000 1.066 245 M CA 1.398 56.688 55.300 -0.017 0.000 1.089 245 M CB -0.804 31.788 32.600 -0.013 0.000 1.377 245 M HN 0.365 nan 8.290 nan 0.000 0.411 246 E N -0.016 120.166 120.200 -0.031 0.000 2.474 246 E HA 0.232 4.582 4.350 0.000 0.000 0.195 246 E C 0.571 177.145 176.600 -0.043 0.000 1.039 246 E CA -0.009 56.366 56.400 -0.041 0.000 0.881 246 E CB 0.304 29.968 29.700 -0.060 0.000 0.970 246 E HN 0.454 nan 8.360 nan 0.000 0.486 247 L N 1.164 122.369 121.223 -0.029 0.000 2.439 247 L HA 0.205 4.545 4.340 0.000 0.000 0.261 247 L C 0.800 177.667 176.870 -0.005 0.000 1.153 247 L CA -0.319 54.513 54.840 -0.014 0.000 0.808 247 L CB 0.639 42.703 42.059 0.008 0.000 1.126 247 L HN -0.297 nan 8.230 nan 0.000 0.460 248 K N 0.429 120.830 120.400 0.001 0.000 2.237 248 K HA 0.097 4.417 4.320 0.000 0.000 0.270 248 K C 0.958 177.566 176.600 0.014 0.000 1.015 248 K CA -0.462 55.825 56.287 -0.000 0.000 0.949 248 K CB 1.543 34.038 32.500 -0.007 0.000 0.976 248 K HN 0.341 nan 8.250 nan 0.000 0.472 249 V N 3.580 123.499 119.914 0.008 0.000 2.324 249 V HA -0.340 3.780 4.120 0.000 0.000 0.250 249 V C 2.218 178.326 176.094 0.023 0.000 1.060 249 V CA 2.207 64.515 62.300 0.014 0.000 1.042 249 V CB -0.680 31.146 31.823 0.006 0.000 0.650 249 V HN 0.839 nan 8.190 nan 0.000 0.450 250 K N -0.403 120.006 120.400 0.014 0.000 2.211 250 K HA -0.142 4.178 4.320 0.000 0.000 0.203 250 K C 1.907 178.530 176.600 0.038 0.000 1.050 250 K CA 1.827 58.124 56.287 0.016 0.000 0.945 250 K CB -0.639 31.854 32.500 -0.011 0.000 0.732 250 K HN 0.419 nan 8.250 nan 0.000 0.451 251 T N 1.783 116.367 114.554 0.050 0.000 2.737 251 T HA -0.095 4.255 4.350 0.000 0.000 0.265 251 T C 1.673 176.510 174.700 0.228 0.000 1.038 251 T CA 1.165 63.333 62.100 0.113 0.000 1.144 251 T CB -0.209 68.738 68.868 0.131 0.000 0.866 251 T HN 0.143 nan 8.240 nan 0.000 0.434 252 L N 1.442 122.765 121.223 0.167 0.000 2.046 252 L HA 0.061 4.401 4.340 0.000 0.000 0.208 252 L C 2.511 179.456 176.870 0.125 0.000 1.077 252 L CA 1.700 56.637 54.840 0.163 0.000 0.747 252 L CB -0.594 41.512 42.059 0.077 0.000 0.896 252 L HN 0.081 nan 8.230 nan 0.000 0.432 253 R N -1.866 118.682 120.500 0.080 0.000 2.091 253 R HA -0.272 4.068 4.340 0.000 0.000 0.238 253 R C 2.417 178.735 176.300 0.030 0.000 1.136 253 R CA 1.987 58.114 56.100 0.045 0.000 0.959 253 R CB -0.686 29.635 30.300 0.034 0.000 0.856 253 R HN 0.507 nan 8.270 nan 0.000 0.437 254 Y N 0.302 120.539 120.300 -0.104 0.000 2.128 254 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 254 Y C 1.587 177.329 175.900 -0.263 0.000 1.154 254 Y CA 1.866 59.827 58.100 -0.232 0.000 1.149 254 Y CB -0.454 37.770 38.460 -0.395 0.000 0.976 254 Y HN 0.020 nan 8.280 nan 0.000 0.505 255 F N 0.347 120.226 119.950 -0.119 0.000 2.259 255 F HA -0.131 4.396 4.527 0.000 0.000 0.298 255 F C 2.281 177.965 175.800 -0.194 0.000 1.088 255 F CA 1.184 59.052 58.000 -0.219 0.000 1.358 255 F CB -0.757 38.201 39.000 -0.070 0.000 1.040 255 F HN 0.093 nan 8.300 nan 0.000 0.505 256 N N 0.772 119.491 118.700 0.032 0.000 2.120 256 N HA -0.192 4.548 4.740 0.000 0.000 0.188 256 N C 1.896 177.374 175.510 -0.054 0.000 1.024 256 N CA 1.709 54.753 53.050 -0.010 0.000 0.852 256 N CB -0.396 38.090 38.487 -0.000 0.000 1.003 256 N HN 0.552 nan 8.380 nan 0.000 0.424 257 E N 0.339 120.479 120.200 -0.100 0.000 2.072 257 E HA -0.131 4.219 4.350 0.000 0.000 0.190 257 E C 2.030 178.547 176.600 -0.138 0.000 0.982 257 E CA 0.669 57.005 56.400 -0.107 0.000 0.803 257 E CB -0.531 29.102 29.700 -0.111 0.000 0.755 257 E HN 0.139 nan 8.360 nan 0.000 0.453 258 L N 1.152 122.225 121.223 -0.251 0.000 2.201 258 L HA -0.064 4.276 4.340 0.000 0.000 0.212 258 L C 1.569 178.383 176.870 -0.094 0.000 1.105 258 L CA 1.691 56.392 54.840 -0.232 0.000 0.775 258 L CB -0.009 41.782 42.059 -0.448 0.000 0.913 258 L HN 0.030 nan 8.230 nan 0.000 0.440 259 E N -0.828 119.336 120.200 -0.060 0.000 2.498 259 E HA 0.229 4.579 4.350 0.000 0.000 0.203 259 E C 2.019 178.623 176.600 0.007 0.000 1.013 259 E CA 0.637 57.031 56.400 -0.010 0.000 0.927 259 E CB 0.255 29.935 29.700 -0.034 0.000 1.012 259 E HN 0.508 nan 8.360 nan 0.000 0.482 260 A N 1.643 124.457 122.820 -0.009 0.000 1.927 260 A HA -0.223 4.097 4.320 0.000 0.000 0.220 260 A C 1.908 179.512 177.584 0.032 0.000 1.185 260 A CA 1.414 53.455 52.037 0.005 0.000 0.639 260 A CB -0.163 18.832 19.000 -0.008 0.000 0.820 260 A HN 0.023 nan 8.150 nan 0.000 0.451 261 E N 0.101 120.323 120.200 0.036 0.000 2.358 261 E HA -0.045 4.305 4.350 0.000 0.000 0.195 261 E C 0.743 177.395 176.600 0.087 0.000 1.010 261 E CA 0.426 56.856 56.400 0.050 0.000 0.856 261 E CB -0.273 29.451 29.700 0.039 0.000 0.795 261 E HN 0.620 nan 8.360 nan 0.000 0.504 262 N N 0.602 119.378 118.700 0.126 0.000 2.280 262 N HA 0.055 4.795 4.740 0.000 0.000 0.192 262 N C 1.534 177.261 175.510 0.362 0.000 1.109 262 N CA 0.178 53.364 53.050 0.227 0.000 0.855 262 N CB 0.670 39.328 38.487 0.285 0.000 0.974 262 N HN 0.351 nan 8.380 nan 0.000 0.482 263 I N -2.780 117.932 120.570 0.237 0.000 4.081 263 I HA 0.278 4.448 4.170 0.000 0.000 0.333 263 I C -0.513 175.705 176.117 0.168 0.000 1.413 263 I CA -0.422 61.034 61.300 0.261 0.000 1.110 263 I CB 0.177 38.242 38.000 0.110 0.000 1.082 263 I HN -0.282 nan 8.210 nan 0.000 0.402 264 K N 2.658 123.129 120.400 0.119 0.000 2.383 264 K HA 0.414 4.734 4.320 0.000 0.000 0.286 264 K C 1.066 177.706 176.600 0.068 0.000 1.051 264 K CA 0.585 56.917 56.287 0.075 0.000 0.974 264 K CB 0.669 33.201 32.500 0.053 0.000 0.968 264 K HN 0.469 nan 8.250 nan 0.000 0.475 265 G N 2.257 111.092 108.800 0.058 0.000 2.225 265 G HA2 -0.261 3.699 3.960 0.000 0.000 0.254 265 G HA3 -0.261 3.699 3.960 0.000 0.000 0.254 265 G C 0.192 175.126 174.900 0.057 0.000 0.988 265 G CA -0.190 44.935 45.100 0.043 0.000 0.625 265 G HN 0.487 nan 8.290 nan 0.000 0.527 266 L N 0.000 121.286 121.223 0.105 0.000 2.949 266 L HA 0.000 4.340 4.340 0.000 0.000 0.249 266 L CA 0.000 54.938 54.840 0.163 0.000 0.813 266 L CB 0.000 42.131 42.059 0.120 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502