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 1hot_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 TLTHDTRVAN SRFFDNDVNQ VPKYALTVGV 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 0.000 176.387 176.300 0.146 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.651 32.600 0.085 0.000 1.302 2 R N 2.602 123.130 120.500 0.046 0.000 2.604 2 R HA 0.836 5.178 4.340 0.004 0.000 0.287 2 R C -1.479 174.672 176.300 -0.247 0.000 0.970 2 R CA -0.794 55.311 56.100 0.008 0.000 0.946 2 R CB 2.310 32.617 30.300 0.011 0.000 1.127 2 R HN 0.725 nan 8.270 nan 0.000 0.473 3 L N 4.022 124.959 121.223 -0.476 0.000 2.406 3 L HA 0.458 4.800 4.340 0.004 0.000 0.272 3 L C -1.258 175.303 176.870 -0.515 0.000 0.980 3 L CA -0.791 53.623 54.840 -0.710 0.000 0.831 3 L CB 1.440 42.643 42.059 -1.427 0.000 1.253 3 L HN 0.521 nan 8.230 nan 0.000 0.406 4 I N 6.822 127.080 120.570 -0.520 0.000 2.287 4 I HA 0.314 4.486 4.170 0.004 0.000 0.290 4 I C -2.175 173.702 176.117 -0.401 0.000 1.069 4 I CA -2.422 58.544 61.300 -0.556 0.000 1.237 4 I CB 0.638 38.002 38.000 -1.060 0.000 1.418 4 I HN 0.411 nan 8.210 nan 0.000 0.481 5 P HA 0.364 nan 4.420 nan 0.000 0.274 5 P C -0.410 176.808 177.300 -0.138 0.000 1.504 5 P CA -0.102 62.898 63.100 -0.167 0.000 1.011 5 P CB 0.919 32.570 31.700 -0.081 0.000 1.366 6 L N 2.252 123.387 121.223 -0.146 0.000 2.492 6 L HA 0.440 4.782 4.340 0.004 0.000 0.263 6 L C 1.853 178.690 176.870 -0.056 0.000 1.062 6 L CA -0.478 54.306 54.840 -0.093 0.000 0.817 6 L CB 0.398 42.402 42.059 -0.092 0.000 1.441 6 L HN 0.108 nan 8.230 nan 0.000 0.493 7 T N -2.152 112.384 114.554 -0.029 0.000 3.046 7 T HA 0.054 4.407 4.350 0.004 0.000 0.242 7 T C 0.449 175.142 174.700 -0.013 0.000 1.018 7 T CA 0.639 62.728 62.100 -0.018 0.000 1.131 7 T CB 0.184 69.048 68.868 -0.007 0.000 0.904 7 T HN 0.773 nan 8.240 nan 0.000 0.459 8 T N -1.039 113.512 114.554 -0.005 0.000 2.930 8 T HA 0.778 5.130 4.350 0.004 0.000 0.290 8 T C 1.405 176.107 174.700 0.004 0.000 1.052 8 T CA -0.291 61.809 62.100 0.001 0.000 1.017 8 T CB 1.828 70.701 68.868 0.009 0.000 1.137 8 T HN -0.009 nan 8.240 nan 0.000 0.511 9 A N 0.407 123.231 122.820 0.006 0.000 1.978 9 A HA -0.045 4.278 4.320 0.004 0.000 0.220 9 A C 2.169 179.765 177.584 0.019 0.000 1.170 9 A CA 2.006 54.049 52.037 0.009 0.000 0.636 9 A CB -1.121 17.887 19.000 0.014 0.000 0.810 9 A HN 0.948 nan 8.150 nan 0.000 0.448 10 E N 0.047 120.261 120.200 0.023 0.000 2.031 10 E HA -0.208 4.145 4.350 0.004 0.000 0.193 10 E C 2.209 178.834 176.600 0.043 0.000 0.994 10 E CA 1.858 58.276 56.400 0.030 0.000 0.800 10 E CB -0.301 29.415 29.700 0.027 0.000 0.752 10 E HN 0.733 nan 8.360 nan 0.000 0.447 11 Q N -0.609 119.218 119.800 0.045 0.000 2.124 11 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 11 Q C 2.272 178.334 176.000 0.104 0.000 0.977 11 Q CA 1.476 57.321 55.803 0.071 0.000 0.850 11 Q CB -0.050 28.720 28.738 0.053 0.000 0.901 11 Q HN 0.178 nan 8.270 nan 0.000 0.429 12 V N 0.470 120.421 119.914 0.062 0.000 2.287 12 V HA -0.255 3.867 4.120 0.004 0.000 0.248 12 V C 2.212 178.371 176.094 0.107 0.000 1.053 12 V CA 2.123 64.462 62.300 0.064 0.000 1.027 12 V CB -1.146 30.679 31.823 0.004 0.000 0.646 12 V HN 0.573 nan 8.190 nan 0.000 0.447 13 G N -0.880 107.957 108.800 0.062 0.000 2.422 13 G HA2 -0.283 3.680 3.960 0.004 0.000 0.218 13 G HA3 -0.283 3.680 3.960 0.004 0.000 0.218 13 G C 1.623 176.563 174.900 0.067 0.000 1.146 13 G CA 0.988 46.112 45.100 0.042 0.000 0.769 13 G HN 0.426 nan 8.290 nan 0.000 0.547 14 K N -0.451 120.001 120.400 0.086 0.000 2.097 14 K HA -0.027 4.296 4.320 0.004 0.000 0.205 14 K C 1.873 178.526 176.600 0.088 0.000 1.050 14 K CA 0.706 57.038 56.287 0.076 0.000 0.938 14 K CB -0.403 32.141 32.500 0.073 0.000 0.718 14 K HN 0.477 nan 8.250 nan 0.000 0.442 15 W N 0.385 121.687 121.300 0.002 0.000 2.407 15 W HA -0.070 4.591 4.660 0.003 0.000 0.305 15 W C 1.966 178.502 176.519 0.029 0.000 1.196 15 W CA 2.106 59.457 57.345 0.010 0.000 1.311 15 W CB -0.396 29.056 29.460 -0.014 0.000 1.135 15 W HN 0.099 nan 8.180 nan 0.000 0.514 16 A N 0.541 123.541 122.820 0.299 0.000 1.858 16 A HA -0.129 4.194 4.320 0.004 0.000 0.216 16 A C 2.054 179.670 177.584 0.054 0.000 1.190 16 A CA 2.698 54.854 52.037 0.199 0.000 0.617 16 A CB -1.601 17.476 19.000 0.128 0.000 0.827 16 A HN 0.358 nan 8.150 nan 0.000 0.443 17 A N -0.317 122.515 122.820 0.021 0.000 1.883 17 A HA -0.222 4.100 4.320 0.004 0.000 0.217 17 A C 2.273 179.838 177.584 -0.032 0.000 1.186 17 A CA 2.015 54.059 52.037 0.012 0.000 0.624 17 A CB -0.570 18.450 19.000 0.033 0.000 0.822 17 A HN 0.583 nan 8.150 nan 0.000 0.444 18 R N -1.451 118.993 120.500 -0.095 0.000 2.091 18 R HA -0.215 4.127 4.340 0.004 0.000 0.238 18 R C 2.283 178.444 176.300 -0.232 0.000 1.136 18 R CA 1.813 57.809 56.100 -0.174 0.000 0.959 18 R CB -0.536 29.616 30.300 -0.248 0.000 0.856 18 R HN 0.795 nan 8.270 nan 0.000 0.437 19 H N 0.270 119.097 119.070 -0.404 0.000 2.389 19 H HA -0.075 4.483 4.556 0.003 0.000 0.299 19 H C 2.053 177.279 175.328 -0.170 0.000 1.081 19 H CA 1.923 57.745 56.048 -0.377 0.000 1.345 19 H CB 0.070 29.547 29.762 -0.474 0.000 1.393 19 H HN 0.254 nan 8.280 nan 0.000 0.520 20 I N 0.164 120.682 120.570 -0.087 0.000 2.202 20 I HA -0.243 3.929 4.170 0.004 0.000 0.242 20 I C 2.672 178.668 176.117 -0.201 0.000 1.091 20 I CA 0.801 62.051 61.300 -0.083 0.000 1.368 20 I CB -0.240 37.783 38.000 0.037 0.000 1.058 20 I HN 0.062 nan 8.210 nan 0.000 0.410 21 V N 1.277 121.096 119.914 -0.158 0.000 2.332 21 V HA -0.315 3.807 4.120 0.004 0.000 0.248 21 V C 1.948 177.895 176.094 -0.244 0.000 1.055 21 V CA 2.423 64.607 62.300 -0.192 0.000 1.038 21 V CB -1.065 30.687 31.823 -0.119 0.000 0.651 21 V HN 0.479 nan 8.190 nan 0.000 0.450 22 N N -0.506 118.045 118.700 -0.248 0.000 2.188 22 N HA -0.130 4.613 4.740 0.004 0.000 0.184 22 N C 2.036 177.393 175.510 -0.255 0.000 1.018 22 N CA 0.802 53.709 53.050 -0.237 0.000 0.858 22 N CB -0.107 38.236 38.487 -0.240 0.000 0.989 22 N HN 0.307 nan 8.380 nan 0.000 0.426 23 R N 0.929 121.227 120.500 -0.337 0.000 2.066 23 R HA -0.006 4.337 4.340 0.004 0.000 0.232 23 R C 2.158 178.204 176.300 -0.422 0.000 1.131 23 R CA 0.872 56.809 56.100 -0.273 0.000 0.955 23 R CB -0.955 29.237 30.300 -0.180 0.000 0.851 23 R HN 0.339 nan 8.270 nan 0.000 0.432 24 I N 1.588 121.708 120.570 -0.750 0.000 2.127 24 I HA -0.314 3.859 4.170 0.004 0.000 0.241 24 I C 1.854 177.768 176.117 -0.338 0.000 1.075 24 I CA 1.362 62.141 61.300 -0.869 0.000 1.334 24 I CB -0.442 37.104 38.000 -0.757 0.000 1.040 24 I HN 0.125 nan 8.210 nan 0.000 0.405 25 N N 1.075 119.621 118.700 -0.257 0.000 2.166 25 N HA -0.132 4.610 4.740 0.004 0.000 0.186 25 N C 1.813 177.272 175.510 -0.085 0.000 1.019 25 N CA 1.645 54.607 53.050 -0.147 0.000 0.856 25 N CB -0.423 37.980 38.487 -0.140 0.000 0.993 25 N HN 0.380 nan 8.380 nan 0.000 0.426 26 A N -0.267 122.507 122.820 -0.077 0.000 2.014 26 A HA -0.038 4.284 4.320 0.004 0.000 0.218 26 A C 1.999 179.596 177.584 0.022 0.000 1.163 26 A CA 0.539 52.558 52.037 -0.030 0.000 0.652 26 A CB -0.673 18.312 19.000 -0.024 0.000 0.808 26 A HN 0.280 nan 8.150 nan 0.000 0.449 27 F N 0.050 119.935 119.950 -0.107 0.000 2.234 27 F HA 0.075 4.602 4.527 0.001 0.000 0.296 27 F C 0.486 176.254 175.800 -0.053 0.000 1.089 27 F CA 1.226 59.194 58.000 -0.052 0.000 1.343 27 F CB -0.026 38.985 39.000 0.018 0.000 1.040 27 F HN 0.180 nan 8.300 nan 0.000 0.498 28 K N 0.906 121.338 120.400 0.054 0.000 3.939 28 K HA -0.154 4.168 4.320 0.004 0.000 0.281 28 K C -2.552 174.066 176.600 0.030 0.000 0.981 28 K CA 0.250 56.530 56.287 -0.012 0.000 0.833 28 K CB -1.953 30.492 32.500 -0.091 0.000 1.501 28 K HN 0.248 nan 8.250 nan 0.000 0.445 29 P HA 0.020 nan 4.420 nan 0.000 0.271 29 P C 0.017 177.339 177.300 0.036 0.000 1.218 29 P CA 0.072 63.352 63.100 0.300 0.000 0.780 29 P CB 1.278 33.215 31.700 0.395 0.000 0.901 30 T N -2.024 112.477 114.554 -0.087 0.000 2.883 30 T HA 0.599 4.951 4.350 0.004 0.000 0.284 30 T C 1.173 175.572 174.700 -0.502 0.000 1.041 30 T CA -0.299 61.549 62.100 -0.419 0.000 1.007 30 T CB 0.991 69.734 68.868 -0.208 0.000 1.220 30 T HN 0.249 nan 8.240 nan 0.000 0.552 31 A N -0.016 122.468 122.820 -0.560 0.000 2.066 31 A HA 0.069 4.392 4.320 0.004 0.000 0.218 31 A C 1.630 179.226 177.584 0.020 0.000 1.157 31 A CA 1.098 53.065 52.037 -0.117 0.000 0.670 31 A CB -0.710 18.317 19.000 0.045 0.000 0.804 31 A HN 0.864 nan 8.150 nan 0.000 0.453 32 D N -1.339 119.053 120.400 -0.013 0.000 2.346 32 D HA 0.039 4.681 4.640 0.004 0.000 0.206 32 D C 0.915 177.264 176.300 0.082 0.000 1.001 32 D CA 0.356 54.378 54.000 0.038 0.000 0.871 32 D CB 0.204 41.010 40.800 0.011 0.000 0.943 32 D HN 0.424 nan 8.370 nan 0.000 0.518 33 R N 1.419 121.973 120.500 0.090 0.000 2.855 33 R HA 0.206 4.549 4.340 0.004 0.000 0.261 33 R C -3.036 173.443 176.300 0.298 0.000 1.826 33 R CA -1.174 55.038 56.100 0.186 0.000 1.435 33 R CB 1.818 32.182 30.300 0.105 0.000 1.383 33 R HN -0.133 nan 8.270 nan 0.000 0.583 34 P HA 0.133 nan 4.420 nan 0.000 0.279 34 P C -0.987 176.480 177.300 0.278 0.000 1.252 34 P CA -0.447 62.830 63.100 0.295 0.000 0.811 34 P CB 0.901 32.724 31.700 0.206 0.000 1.035 35 F N 1.821 121.762 119.950 -0.014 0.000 2.411 35 F HA 0.269 4.801 4.527 0.007 0.000 0.350 35 F C -0.393 175.392 175.800 -0.026 0.000 1.114 35 F CA -0.251 57.580 58.000 -0.281 0.000 1.135 35 F CB 0.736 39.508 39.000 -0.381 0.000 1.120 35 F HN -0.033 nan 8.300 nan 0.000 0.495 36 V N 8.042 127.836 119.914 -0.200 0.000 2.350 36 V HA 0.313 4.435 4.120 0.004 0.000 0.276 36 V C -0.191 175.712 176.094 -0.319 0.000 1.028 36 V CA -0.754 61.395 62.300 -0.251 0.000 0.860 36 V CB 1.154 32.770 31.823 -0.345 0.000 0.990 36 V HN 0.645 nan 8.190 nan 0.000 0.453 37 L N 4.132 125.298 121.223 -0.096 0.000 2.341 37 L HA 0.790 5.133 4.340 0.004 0.000 0.278 37 L C 0.562 177.289 176.870 -0.237 0.000 1.005 37 L CA -0.319 54.480 54.840 -0.068 0.000 0.818 37 L CB 1.789 43.955 42.059 0.178 0.000 1.259 37 L HN 0.783 nan 8.230 nan 0.000 0.418 38 G N 5.100 113.541 108.800 -0.598 0.000 2.348 38 G HA2 0.641 4.604 3.960 0.004 0.000 0.312 38 G HA3 0.641 4.604 3.960 0.004 0.000 0.312 38 G C -1.048 173.556 174.900 -0.493 0.000 1.126 38 G CA -0.416 43.909 45.100 -1.291 0.000 0.865 38 G HN 0.468 nan 8.290 nan 0.000 0.474 39 L N 3.278 124.441 121.223 -0.101 0.000 2.371 39 L HA 0.631 4.973 4.340 0.004 0.000 0.262 39 L C -2.240 174.712 176.870 0.137 0.000 1.006 39 L CA -1.985 52.897 54.840 0.069 0.000 0.818 39 L CB 3.443 45.535 42.059 0.055 0.000 1.354 39 L HN 0.386 nan 8.230 nan 0.000 0.415 40 P HA 0.531 nan 4.420 nan 0.000 0.291 40 P C -1.395 175.735 177.300 -0.283 0.000 1.304 40 P CA -0.412 62.607 63.100 -0.135 0.000 0.929 40 P CB 2.591 34.210 31.700 -0.134 0.000 1.317 41 T N -4.596 109.577 114.554 -0.636 0.000 2.693 41 T HA 0.798 5.151 4.350 0.004 0.000 0.278 41 T C 0.226 174.383 174.700 -0.905 0.000 0.994 41 T CA -0.255 61.110 62.100 -1.225 0.000 1.033 41 T CB 0.800 68.515 68.868 -1.921 0.000 1.342 41 T HN 0.854 nan 8.240 nan 0.000 0.538 42 G N -1.099 107.088 108.800 -1.021 0.000 2.525 42 G HA2 0.318 4.280 3.960 0.004 0.000 0.685 42 G HA3 0.318 4.280 3.960 0.004 0.000 0.685 42 G C 0.640 175.524 174.900 -0.027 0.000 1.290 42 G CA -0.016 44.857 45.100 -0.379 0.000 0.915 42 G HN 1.518 nan 8.290 nan 0.000 0.548 43 G N -1.274 107.642 108.800 0.193 0.000 2.421 43 G HA2 0.127 4.090 3.960 0.004 0.000 0.217 43 G HA3 0.127 4.090 3.960 0.004 0.000 0.217 43 G C 1.867 176.856 174.900 0.148 0.000 1.143 43 G CA 2.452 47.711 45.100 0.264 0.000 0.784 43 G HN 1.286 nan 8.290 nan 0.000 0.541 44 T N 2.084 116.682 114.554 0.072 0.000 2.624 44 T HA -0.117 4.236 4.350 0.004 0.000 0.268 44 T C 0.161 174.850 174.700 -0.017 0.000 1.041 44 T CA 1.692 63.801 62.100 0.013 0.000 1.159 44 T CB -0.876 67.973 68.868 -0.032 0.000 0.863 44 T HN 0.370 nan 8.240 nan 0.000 0.434 45 P HA 0.146 nan 4.420 nan 0.000 0.245 45 P C 1.271 178.517 177.300 -0.090 0.000 1.212 45 P CA 0.363 63.359 63.100 -0.173 0.000 0.774 45 P CB -0.129 31.364 31.700 -0.344 0.000 0.999 46 M N 0.759 120.424 119.600 0.108 0.000 2.073 46 M HA -0.110 4.373 4.480 0.004 0.000 0.258 46 M C 2.158 178.502 176.300 0.075 0.000 1.070 46 M CA 2.536 57.928 55.300 0.153 0.000 1.103 46 M CB -2.254 30.431 32.600 0.142 0.000 1.321 46 M HN 0.119 nan 8.290 nan 0.000 0.405 47 T N -2.725 111.848 114.554 0.030 0.000 2.788 47 T HA -0.111 4.242 4.350 0.004 0.000 0.268 47 T C 1.791 176.491 174.700 -0.000 0.000 1.044 47 T CA 1.985 64.097 62.100 0.021 0.000 1.139 47 T CB -0.965 67.915 68.868 0.019 0.000 0.867 47 T HN 0.299 nan 8.240 nan 0.000 0.454 48 T N 0.866 115.377 114.554 -0.072 0.000 2.777 48 T HA -0.013 4.339 4.350 0.004 0.000 0.266 48 T C 1.561 176.193 174.700 -0.114 0.000 1.040 48 T CA 1.147 63.170 62.100 -0.128 0.000 1.141 48 T CB -0.500 68.218 68.868 -0.249 0.000 0.868 48 T HN 0.408 nan 8.240 nan 0.000 0.444 49 Y N 1.446 121.715 120.300 -0.051 0.000 2.200 49 Y HA -0.003 4.549 4.550 0.003 0.000 0.290 49 Y C 2.445 178.356 175.900 0.018 0.000 1.137 49 Y CA 0.627 58.689 58.100 -0.064 0.000 1.163 49 Y CB -0.478 37.931 38.460 -0.085 0.000 0.988 49 Y HN 0.021 nan 8.280 nan 0.000 0.518 50 K N 0.152 120.642 120.400 0.150 0.000 2.009 50 K HA -0.161 4.161 4.320 0.004 0.000 0.210 50 K C 2.343 178.992 176.600 0.081 0.000 1.049 50 K CA 1.552 57.886 56.287 0.078 0.000 0.929 50 K CB -0.791 31.734 32.500 0.043 0.000 0.714 50 K HN 0.245 nan 8.250 nan 0.000 0.440 51 A N 0.207 123.072 122.820 0.076 0.000 1.969 51 A HA -0.094 4.229 4.320 0.004 0.000 0.218 51 A C 2.174 179.831 177.584 0.122 0.000 1.169 51 A CA 1.196 53.278 52.037 0.076 0.000 0.635 51 A CB -0.551 18.480 19.000 0.053 0.000 0.810 51 A HN 0.231 nan 8.150 nan 0.000 0.445 52 L N -0.616 120.710 121.223 0.171 0.000 2.027 52 L HA -0.154 4.188 4.340 0.004 0.000 0.206 52 L C 2.553 179.633 176.870 0.350 0.000 1.074 52 L CA 1.103 56.117 54.840 0.289 0.000 0.745 52 L CB -0.425 41.844 42.059 0.349 0.000 0.898 52 L HN 0.260 nan 8.230 nan 0.000 0.433 53 V N -0.221 119.867 119.914 0.290 0.000 2.287 53 V HA -0.301 3.821 4.120 0.004 0.000 0.248 53 V C 2.320 178.527 176.094 0.189 0.000 1.053 53 V CA 1.818 64.257 62.300 0.233 0.000 1.027 53 V CB -0.546 31.336 31.823 0.099 0.000 0.646 53 V HN 0.458 nan 8.190 nan 0.000 0.447 54 E N -0.130 120.143 120.200 0.123 0.000 2.021 54 E HA -0.294 4.058 4.350 0.004 0.000 0.200 54 E C 2.251 178.906 176.600 0.092 0.000 1.015 54 E CA 2.028 58.475 56.400 0.078 0.000 0.824 54 E CB -0.319 29.414 29.700 0.056 0.000 0.762 54 E HN 0.509 nan 8.360 nan 0.000 0.454 55 M N 0.040 119.709 119.600 0.115 0.000 2.143 55 M HA -0.239 4.243 4.480 0.004 0.000 0.258 55 M C 2.451 178.827 176.300 0.127 0.000 1.071 55 M CA 1.527 56.888 55.300 0.101 0.000 1.088 55 M CB -0.612 32.050 32.600 0.104 0.000 1.360 55 M HN 0.305 nan 8.290 nan 0.000 0.404 56 H N 0.955 120.107 119.070 0.137 0.000 2.326 56 H HA -0.110 4.449 4.556 0.004 0.000 0.301 56 H C 1.807 177.181 175.328 0.078 0.000 1.081 56 H CA 1.577 57.712 56.048 0.145 0.000 1.334 56 H CB 0.122 30.056 29.762 0.287 0.000 1.385 56 H HN 0.347 nan 8.280 nan 0.000 0.504 57 K N 0.275 120.630 120.400 -0.075 0.000 2.147 57 K HA -0.047 4.275 4.320 0.004 0.000 0.205 57 K C 2.021 178.551 176.600 -0.118 0.000 1.049 57 K CA 0.883 57.087 56.287 -0.137 0.000 0.936 57 K CB 0.035 32.521 32.500 -0.023 0.000 0.722 57 K HN 0.241 nan 8.250 nan 0.000 0.446 58 A N 0.584 123.366 122.820 -0.064 0.000 2.259 58 A HA 0.187 4.509 4.320 0.004 0.000 0.208 58 A C 1.222 178.767 177.584 -0.065 0.000 1.201 58 A CA 0.664 52.672 52.037 -0.049 0.000 0.824 58 A CB -0.457 18.531 19.000 -0.020 0.000 0.838 58 A HN 0.403 nan 8.150 nan 0.000 0.485 59 G N -0.874 107.861 108.800 -0.108 0.000 2.176 59 G HA2 -0.317 3.645 3.960 0.004 0.000 0.252 59 G HA3 -0.317 3.645 3.960 0.004 0.000 0.252 59 G C 0.542 175.406 174.900 -0.060 0.000 1.024 59 G CA 0.699 45.739 45.100 -0.100 0.000 0.755 59 G HN 0.590 nan 8.290 nan 0.000 0.507 60 Q N -1.451 118.325 119.800 -0.039 0.000 2.376 60 Q HA 0.389 4.731 4.340 0.004 0.000 0.206 60 Q C 0.881 176.846 176.000 -0.059 0.000 0.921 60 Q CA 1.314 57.094 55.803 -0.037 0.000 0.911 60 Q CB 0.838 29.562 28.738 -0.022 0.000 1.032 60 Q HN 0.704 nan 8.270 nan 0.000 0.510 61 V N -1.662 118.229 119.914 -0.038 0.000 3.147 61 V HA 0.554 4.676 4.120 0.004 0.000 0.306 61 V C -0.944 175.099 176.094 -0.086 0.000 1.209 61 V CA -1.123 61.079 62.300 -0.164 0.000 1.023 61 V CB 2.033 33.644 31.823 -0.354 0.000 1.059 61 V HN -0.143 nan 8.190 nan 0.000 0.435 62 S N 0.408 115.936 115.700 -0.286 0.000 2.614 62 S HA 0.715 5.188 4.470 0.004 0.000 0.288 62 S C -0.747 173.620 174.600 -0.389 0.000 1.137 62 S CA -0.413 57.699 58.200 -0.146 0.000 0.992 62 S CB 0.963 64.140 63.200 -0.038 0.000 1.026 62 S HN 0.538 nan 8.310 nan 0.000 0.486 63 F N 3.340 123.241 119.950 -0.082 0.000 2.645 63 F HA 0.322 4.851 4.527 0.003 0.000 0.300 63 F C 1.931 177.671 175.800 -0.101 0.000 1.115 63 F CA -0.430 57.523 58.000 -0.078 0.000 1.355 63 F CB 0.217 39.143 39.000 -0.122 0.000 1.026 63 F HN 0.568 nan 8.300 nan 0.000 0.536 64 K N 0.755 121.134 120.400 -0.034 0.000 2.103 64 K HA -0.189 4.133 4.320 0.004 0.000 0.207 64 K C 0.439 176.867 176.600 -0.287 0.000 1.048 64 K CA 1.965 58.136 56.287 -0.194 0.000 0.930 64 K CB -0.480 31.843 32.500 -0.295 0.000 0.716 64 K HN 0.417 nan 8.250 nan 0.000 0.444 65 H N -0.789 118.312 119.070 0.051 0.000 2.481 65 H HA 0.349 4.908 4.556 0.004 0.000 0.273 65 H C -1.351 174.038 175.328 0.102 0.000 1.145 65 H CA -0.736 55.356 56.048 0.073 0.000 0.964 65 H CB 0.870 30.680 29.762 0.080 0.000 1.722 65 H HN -0.135 nan 8.280 nan 0.000 0.573 66 V N 1.728 121.756 119.914 0.190 0.000 2.495 66 V HA 0.240 4.362 4.120 0.004 0.000 0.298 66 V C -0.206 175.941 176.094 0.089 0.000 1.031 66 V CA -0.875 61.551 62.300 0.210 0.000 0.871 66 V CB 2.272 34.297 31.823 0.336 0.000 0.988 66 V HN 0.045 nan 8.190 nan 0.000 0.432 67 V N 4.387 124.290 119.914 -0.018 0.000 2.394 67 V HA 0.564 4.686 4.120 0.004 0.000 0.282 67 V C 0.428 176.399 176.094 -0.205 0.000 1.031 67 V CA -0.312 61.849 62.300 -0.232 0.000 0.881 67 V CB 2.007 33.490 31.823 -0.566 0.000 0.982 67 V HN 1.039 nan 8.190 nan 0.000 0.451 68 T N 1.723 116.127 114.554 -0.250 0.000 2.918 68 T HA 0.798 5.151 4.350 0.004 0.000 0.286 68 T C -0.998 173.493 174.700 -0.348 0.000 1.026 68 T CA -0.518 61.495 62.100 -0.145 0.000 1.031 68 T CB 1.482 70.398 68.868 0.079 0.000 1.046 68 T HN 0.198 nan 8.240 nan 0.000 0.479 69 F N 1.089 120.986 119.950 -0.089 0.000 2.561 69 F HA 0.500 5.032 4.527 0.007 0.000 0.313 69 F C 0.118 175.969 175.800 0.085 0.000 1.126 69 F CA -0.927 57.065 58.000 -0.014 0.000 0.918 69 F CB 2.282 41.188 39.000 -0.156 0.000 1.199 69 F HN 0.579 nan 8.300 nan 0.000 0.444 70 N N 2.183 121.156 118.700 0.454 0.000 2.492 70 N HA 0.435 5.177 4.740 0.004 0.000 0.289 70 N C 0.862 176.660 175.510 0.481 0.000 1.133 70 N CA -0.485 52.788 53.050 0.371 0.000 0.961 70 N CB 1.272 39.924 38.487 0.275 0.000 1.186 70 N HN 0.629 nan 8.380 nan 0.000 0.493 71 M N 0.044 119.868 119.600 0.374 0.000 2.099 71 M HA -0.068 4.414 4.480 0.004 0.000 0.262 71 M C -0.362 176.032 176.300 0.157 0.000 1.067 71 M CA 1.553 57.016 55.300 0.271 0.000 1.124 71 M CB -0.276 32.352 32.600 0.047 0.000 1.353 71 M HN 0.655 nan 8.290 nan 0.000 0.410 72 D N -1.986 118.492 120.400 0.130 0.000 2.677 72 D HA 0.588 5.230 4.640 0.004 0.000 0.298 72 D C -1.075 175.397 176.300 0.287 0.000 1.250 72 D CA -0.776 53.328 54.000 0.173 0.000 0.888 72 D CB 1.121 42.037 40.800 0.193 0.000 1.397 72 D HN -0.107 nan 8.370 nan 0.000 0.461 73 E N -1.591 118.722 120.200 0.190 0.000 2.380 73 E HA 0.349 4.701 4.350 0.004 0.000 0.281 73 E C -1.974 174.551 176.600 -0.124 0.000 0.999 73 E CA -0.645 55.770 56.400 0.025 0.000 0.800 73 E CB 0.769 30.520 29.700 0.085 0.000 1.228 73 E HN 0.374 nan 8.360 nan 0.000 0.436 74 Y N 1.221 121.371 120.300 -0.250 0.000 2.411 74 Y HA 0.306 4.859 4.550 0.005 0.000 0.333 74 Y C 0.397 176.230 175.900 -0.112 0.000 1.186 74 Y CA -0.247 57.715 58.100 -0.229 0.000 1.381 74 Y CB 0.848 39.139 38.460 -0.282 0.000 1.273 74 Y HN 0.267 nan 8.280 nan 0.000 0.546 75 V N 2.637 122.615 119.914 0.108 0.000 2.498 75 V HA 0.406 4.528 4.120 0.004 0.000 0.279 75 V C 0.796 176.917 176.094 0.046 0.000 1.048 75 V CA 0.280 62.623 62.300 0.071 0.000 0.967 75 V CB 0.717 32.600 31.823 0.100 0.000 0.988 75 V HN 1.033 nan 8.190 nan 0.000 0.473 76 G N 4.520 113.335 108.800 0.025 0.000 2.143 76 G HA2 -0.205 3.757 3.960 0.004 0.000 0.248 76 G HA3 -0.205 3.757 3.960 0.004 0.000 0.248 76 G C -0.081 174.807 174.900 -0.021 0.000 0.991 76 G CA 0.199 45.301 45.100 0.003 0.000 0.689 76 G HN 0.570 nan 8.290 nan 0.000 0.522 77 L N 0.794 122.010 121.223 -0.011 0.000 2.282 77 L HA 0.449 4.791 4.340 0.004 0.000 0.288 77 L C -1.906 174.982 176.870 0.029 0.000 1.033 77 L CA -1.921 52.900 54.840 -0.031 0.000 0.807 77 L CB 1.697 43.733 42.059 -0.039 0.000 1.209 77 L HN -0.141 nan 8.230 nan 0.000 0.423 78 P HA 0.059 nan 4.420 nan 0.000 0.265 78 P C 0.092 177.448 177.300 0.094 0.000 1.193 78 P CA 0.061 63.201 63.100 0.067 0.000 0.765 78 P CB 0.663 32.418 31.700 0.092 0.000 0.823 79 K N 2.440 122.853 120.400 0.021 0.000 2.160 79 K HA -0.192 4.131 4.320 0.004 0.000 0.206 79 K C 1.548 178.183 176.600 0.058 0.000 1.047 79 K CA 1.335 57.604 56.287 -0.031 0.000 0.930 79 K CB 0.079 32.416 32.500 -0.272 0.000 0.720 79 K HN 0.572 nan 8.250 nan 0.000 0.450 80 E N 0.128 120.366 120.200 0.063 0.000 2.502 80 E HA -0.118 4.235 4.350 0.004 0.000 0.194 80 E C 0.163 176.841 176.600 0.130 0.000 1.062 80 E CA 0.306 56.760 56.400 0.090 0.000 0.867 80 E CB -0.367 29.356 29.700 0.039 0.000 0.888 80 E HN 0.317 nan 8.360 nan 0.000 0.510 81 H N 3.734 122.853 119.070 0.081 0.000 2.964 81 H HA 0.029 4.587 4.556 0.004 0.000 0.328 81 H C -1.371 174.015 175.328 0.097 0.000 1.030 81 H CA -1.193 54.904 56.048 0.083 0.000 1.445 81 H CB 1.410 31.233 29.762 0.101 0.000 1.449 81 H HN -0.128 nan 8.280 nan 0.000 0.581 82 P HA -0.191 nan 4.420 nan 0.000 0.217 82 P C 0.677 178.080 177.300 0.173 0.000 1.151 82 P CA 1.224 64.315 63.100 -0.015 0.000 0.849 82 P CB 0.454 32.069 31.700 -0.143 0.000 0.787 83 E N 0.162 120.595 120.200 0.388 0.000 2.489 83 E HA 0.028 4.380 4.350 0.004 0.000 0.193 83 E C 0.933 177.794 176.600 0.435 0.000 1.057 83 E CA 0.103 56.701 56.400 0.330 0.000 0.866 83 E CB -0.380 29.265 29.700 -0.090 0.000 0.916 83 E HN 0.362 nan 8.360 nan 0.000 0.500 84 S N -0.029 115.947 115.700 0.460 0.000 2.585 84 S HA 0.066 4.538 4.470 0.004 0.000 0.273 84 S C 0.957 175.860 174.600 0.505 0.000 1.339 84 S CA -0.531 57.913 58.200 0.406 0.000 1.028 84 S CB 0.564 63.971 63.200 0.344 0.000 0.906 84 S HN 0.002 nan 8.310 nan 0.000 0.528 85 Y N 0.910 121.371 120.300 0.268 0.000 2.333 85 Y HA -0.080 4.472 4.550 0.003 0.000 0.290 85 Y C 2.099 178.154 175.900 0.259 0.000 1.144 85 Y CA 0.787 58.983 58.100 0.160 0.000 1.228 85 Y CB -1.432 37.037 38.460 0.014 0.000 0.985 85 Y HN 0.947 nan 8.280 nan 0.000 0.542 86 Y N 0.340 120.857 120.300 0.361 0.000 2.181 86 Y HA -0.244 4.308 4.550 0.003 0.000 0.288 86 Y C 2.484 178.628 175.900 0.407 0.000 1.146 86 Y CA 1.818 60.136 58.100 0.364 0.000 1.164 86 Y CB -0.352 38.283 38.460 0.291 0.000 0.982 86 Y HN -0.028 nan 8.280 nan 0.000 0.515 87 S N 0.396 116.404 115.700 0.512 0.000 2.356 87 S HA -0.199 4.273 4.470 0.004 0.000 0.223 87 S C 1.745 176.472 174.600 0.211 0.000 1.032 87 S CA 1.339 59.743 58.200 0.340 0.000 1.005 87 S CB -0.951 62.429 63.200 0.300 0.000 0.867 87 S HN 0.592 nan 8.310 nan 0.000 0.449 88 F N 2.587 122.589 119.950 0.086 0.000 2.065 88 F HA -0.193 4.336 4.527 0.004 0.000 0.298 88 F C 2.159 177.830 175.800 -0.215 0.000 1.112 88 F CA 1.543 59.514 58.000 -0.050 0.000 1.212 88 F CB -0.343 38.622 39.000 -0.058 0.000 0.975 88 F HN 0.087 nan 8.300 nan 0.000 0.476 89 M N -0.587 119.054 119.600 0.068 0.000 2.213 89 M HA -0.193 4.290 4.480 0.004 0.000 0.263 89 M C 2.106 177.951 176.300 -0.759 0.000 1.062 89 M CA 1.685 56.704 55.300 -0.469 0.000 1.105 89 M CB -1.747 30.529 32.600 -0.541 0.000 1.385 89 M HN 0.311 nan 8.290 nan 0.000 0.417 90 H N -1.160 117.718 119.070 -0.321 0.000 2.384 90 H HA 0.062 4.621 4.556 0.004 0.000 0.300 90 H C 2.313 177.473 175.328 -0.279 0.000 1.057 90 H CA 1.320 57.231 56.048 -0.228 0.000 1.370 90 H CB 0.091 29.745 29.762 -0.181 0.000 1.417 90 H HN 0.233 nan 8.280 nan 0.000 0.527 91 R N 0.602 121.031 120.500 -0.119 0.000 2.073 91 R HA -0.093 4.249 4.340 0.004 0.000 0.234 91 R C 1.007 177.233 176.300 -0.123 0.000 1.134 91 R CA 1.695 57.715 56.100 -0.132 0.000 0.952 91 R CB 0.126 30.347 30.300 -0.132 0.000 0.850 91 R HN 0.347 nan 8.270 nan 0.000 0.433 92 N N -1.246 117.252 118.700 -0.336 0.000 2.353 92 N HA -0.032 4.710 4.740 0.004 0.000 0.185 92 N C 0.502 175.895 175.510 -0.195 0.000 1.098 92 N CA 0.637 53.489 53.050 -0.330 0.000 0.872 92 N CB 0.579 38.627 38.487 -0.732 0.000 0.970 92 N HN 0.195 nan 8.380 nan 0.000 0.467 93 F N -0.672 118.972 119.950 -0.510 0.000 1.793 93 F HA 0.212 4.741 4.527 0.004 0.000 0.236 93 F C 1.069 176.658 175.800 -0.352 0.000 1.208 93 F CA -0.290 57.407 58.000 -0.505 0.000 1.311 93 F CB -0.475 37.916 39.000 -1.015 0.000 1.820 93 F HN -0.328 nan 8.300 nan 0.000 0.373 94 F N 2.217 121.833 119.950 -0.557 0.000 2.087 94 F HA -0.211 4.318 4.527 0.003 0.000 0.299 94 F C 2.240 177.729 175.800 -0.518 0.000 1.100 94 F CA 1.844 59.460 58.000 -0.639 0.000 1.226 94 F CB -1.484 37.137 39.000 -0.632 0.000 0.983 94 F HN 0.074 nan 8.300 nan 0.000 0.479 95 D N -1.234 118.966 120.400 -0.332 0.000 2.265 95 D HA -0.148 4.495 4.640 0.004 0.000 0.208 95 D C 1.897 177.891 176.300 -0.510 0.000 0.977 95 D CA 1.210 54.950 54.000 -0.434 0.000 0.871 95 D CB -0.391 40.068 40.800 -0.568 0.000 0.925 95 D HN 0.455 nan 8.370 nan 0.000 0.485 96 H N -0.987 117.980 119.070 -0.170 0.000 2.622 96 H HA 0.185 4.743 4.556 0.004 0.000 0.269 96 H C 0.863 176.108 175.328 -0.138 0.000 0.977 96 H CA 0.062 56.036 56.048 -0.123 0.000 1.179 96 H CB 0.509 30.213 29.762 -0.097 0.000 1.458 96 H HN 0.024 nan 8.280 nan 0.000 0.531 97 V N -0.192 119.556 119.914 -0.277 0.000 3.103 97 V HA 0.254 4.377 4.120 0.004 0.000 0.318 97 V C 0.421 176.340 176.094 -0.291 0.000 1.114 97 V CA -1.102 60.930 62.300 -0.446 0.000 1.020 97 V CB 2.278 33.539 31.823 -0.936 0.000 1.085 97 V HN 0.043 nan 8.190 nan 0.000 0.446 98 D N 0.910 121.151 120.400 -0.265 0.000 3.038 98 D HA 0.185 4.827 4.640 0.004 0.000 0.243 98 D C 0.095 176.347 176.300 -0.080 0.000 1.245 98 D CA -0.032 53.930 54.000 -0.062 0.000 0.871 98 D CB 0.054 40.920 40.800 0.111 0.000 1.089 98 D HN 0.691 nan 8.370 nan 0.000 0.464 99 I N 0.138 120.617 120.570 -0.152 0.000 2.385 99 I HA 0.328 4.500 4.170 0.004 0.000 0.294 99 I C -2.418 173.604 176.117 -0.159 0.000 0.988 99 I CA -2.461 58.759 61.300 -0.133 0.000 1.265 99 I CB 1.443 39.323 38.000 -0.200 0.000 1.388 99 I HN -0.202 nan 8.210 nan 0.000 0.480 100 P HA 0.150 nan 4.420 nan 0.000 0.271 100 P C 0.030 177.243 177.300 -0.146 0.000 1.216 100 P CA -0.190 62.845 63.100 -0.108 0.000 0.776 100 P CB 1.179 32.837 31.700 -0.070 0.000 0.881 101 A N 3.699 126.448 122.820 -0.118 0.000 1.978 101 A HA -0.193 4.129 4.320 0.004 0.000 0.220 101 A C 1.702 179.224 177.584 -0.103 0.000 1.170 101 A CA 1.430 53.395 52.037 -0.121 0.000 0.636 101 A CB -0.831 18.135 19.000 -0.056 0.000 0.810 101 A HN 0.690 nan 8.150 nan 0.000 0.448 102 E N -0.316 119.845 120.200 -0.065 0.000 2.482 102 E HA -0.102 4.250 4.350 0.004 0.000 0.196 102 E C 0.341 176.910 176.600 -0.051 0.000 1.047 102 E CA 0.851 57.231 56.400 -0.034 0.000 0.869 102 E CB -0.424 29.278 29.700 0.002 0.000 0.836 102 E HN 0.490 nan 8.360 nan 0.000 0.520 103 N N 0.520 119.154 118.700 -0.110 0.000 2.280 103 N HA 0.234 4.976 4.740 0.004 0.000 0.192 103 N C -0.209 175.136 175.510 -0.276 0.000 1.109 103 N CA 0.126 53.086 53.050 -0.150 0.000 0.855 103 N CB 0.501 38.918 38.487 -0.116 0.000 0.974 103 N HN 0.231 nan 8.380 nan 0.000 0.482 104 I N 0.791 121.174 120.570 -0.311 0.000 2.354 104 I HA 0.239 4.411 4.170 0.004 0.000 0.292 104 I C -0.416 175.548 176.117 -0.255 0.000 0.989 104 I CA -0.578 60.475 61.300 -0.412 0.000 1.188 104 I CB 1.119 38.717 38.000 -0.671 0.000 1.342 104 I HN -0.102 nan 8.210 nan 0.000 0.457 105 N N 7.971 126.515 118.700 -0.260 0.000 2.354 105 N HA 0.658 5.401 4.740 0.004 0.000 0.287 105 N C -1.212 174.435 175.510 0.228 0.000 1.016 105 N CA -0.510 52.479 53.050 -0.102 0.000 0.871 105 N CB 2.860 41.008 38.487 -0.564 0.000 1.299 105 N HN 0.351 nan 8.380 nan 0.000 0.482 106 L N 1.660 123.100 121.223 0.362 0.000 2.409 106 L HA 0.506 4.849 4.340 0.004 0.000 0.262 106 L C -0.515 176.505 176.870 0.250 0.000 0.992 106 L CA -0.731 54.329 54.840 0.366 0.000 0.817 106 L CB 2.473 44.763 42.059 0.385 0.000 1.350 106 L HN 0.260 nan 8.230 nan 0.000 0.411 107 L N 2.136 123.355 121.223 -0.007 0.000 2.397 107 L HA 0.273 4.615 4.340 0.004 0.000 0.271 107 L C 0.222 177.094 176.870 0.003 0.000 1.148 107 L CA -0.074 54.648 54.840 -0.198 0.000 0.825 107 L CB 0.508 42.348 42.059 -0.364 0.000 1.117 107 L HN 0.497 nan 8.230 nan 0.000 0.456 108 N N 1.776 120.481 118.700 0.008 0.000 2.521 108 N HA 0.137 4.879 4.740 0.004 0.000 0.236 108 N C 0.869 176.386 175.510 0.012 0.000 1.067 108 N CA -0.100 52.967 53.050 0.028 0.000 0.939 108 N CB 1.548 40.054 38.487 0.032 0.000 1.201 108 N HN 0.701 nan 8.380 nan 0.000 0.511 109 G N 2.423 111.236 108.800 0.023 0.000 2.625 109 G HA2 -0.164 3.799 3.960 0.004 0.000 0.214 109 G HA3 -0.164 3.799 3.960 0.004 0.000 0.214 109 G C 0.784 175.692 174.900 0.014 0.000 1.132 109 G CA 0.165 45.278 45.100 0.021 0.000 0.782 109 G HN 0.576 nan 8.290 nan 0.000 0.538 110 N N 0.564 119.269 118.700 0.008 0.000 2.234 110 N HA 0.231 4.973 4.740 0.004 0.000 0.227 110 N C 0.583 176.091 175.510 -0.002 0.000 1.151 110 N CA -0.055 52.995 53.050 0.000 0.000 0.865 110 N CB 1.000 39.484 38.487 -0.004 0.000 1.066 110 N HN 0.232 nan 8.380 nan 0.000 0.515 111 A N 2.336 125.156 122.820 0.000 0.000 2.488 111 A HA 0.201 4.523 4.320 0.004 0.000 0.249 111 A C -0.593 176.988 177.584 -0.004 0.000 1.083 111 A CA -0.767 51.272 52.037 0.003 0.000 0.768 111 A CB 0.435 19.440 19.000 0.009 0.000 1.017 111 A HN 0.056 nan 8.150 nan 0.000 0.496 112 P HA -0.090 nan 4.420 nan 0.000 0.218 112 P C -0.005 177.289 177.300 -0.010 0.000 1.149 112 P CA 1.078 64.173 63.100 -0.008 0.000 0.817 112 P CB 0.220 31.918 31.700 -0.004 0.000 0.785 113 D N -0.407 119.991 120.400 -0.003 0.000 2.477 113 D HA 0.206 4.849 4.640 0.004 0.000 0.239 113 D C 1.417 177.716 176.300 -0.002 0.000 1.102 113 D CA -0.613 53.384 54.000 -0.004 0.000 0.901 113 D CB 0.259 41.062 40.800 0.004 0.000 1.026 113 D HN -0.090 nan 8.370 nan 0.000 0.515 114 I N 1.648 122.209 120.570 -0.015 0.000 2.145 114 I HA -0.324 3.848 4.170 0.004 0.000 0.244 114 I C 1.560 177.676 176.117 -0.002 0.000 1.075 114 I CA 1.132 62.422 61.300 -0.016 0.000 1.332 114 I CB 0.163 38.139 38.000 -0.040 0.000 1.033 114 I HN 0.292 nan 8.210 nan 0.000 0.410 115 D N 0.791 121.190 120.400 -0.002 0.000 2.117 115 D HA -0.152 4.491 4.640 0.004 0.000 0.197 115 D C 2.229 178.545 176.300 0.026 0.000 0.987 115 D CA 1.566 55.572 54.000 0.010 0.000 0.829 115 D CB -0.246 40.556 40.800 0.004 0.000 0.961 115 D HN 0.390 nan 8.370 nan 0.000 0.460 116 A N 0.809 123.644 122.820 0.025 0.000 1.902 116 A HA -0.212 4.110 4.320 0.004 0.000 0.217 116 A C 2.137 179.756 177.584 0.057 0.000 1.181 116 A CA 1.904 53.964 52.037 0.037 0.000 0.623 116 A CB -0.527 18.491 19.000 0.030 0.000 0.818 116 A HN 0.151 nan 8.150 nan 0.000 0.443 117 E N 0.068 120.299 120.200 0.051 0.000 2.038 117 E HA -0.195 4.158 4.350 0.004 0.000 0.195 117 E C 1.928 178.589 176.600 0.101 0.000 1.000 117 E CA 2.052 58.493 56.400 0.067 0.000 0.803 117 E CB -0.952 28.767 29.700 0.031 0.000 0.750 117 E HN 0.562 nan 8.360 nan 0.000 0.448 118 C N 0.678 120.022 119.300 0.073 0.000 2.429 118 C HA -0.051 4.411 4.460 0.004 0.000 0.277 118 C C 2.778 177.856 174.990 0.148 0.000 1.262 118 C CA 1.100 60.179 59.018 0.102 0.000 1.733 118 C CB -1.109 26.667 27.740 0.059 0.000 2.010 118 C HN 0.505 nan 8.230 nan 0.000 0.483 119 R N 0.912 121.475 120.500 0.105 0.000 2.073 119 R HA -0.175 4.167 4.340 0.004 0.000 0.234 119 R C 2.188 178.557 176.300 0.116 0.000 1.134 119 R CA 1.729 57.885 56.100 0.093 0.000 0.952 119 R CB -0.402 29.935 30.300 0.062 0.000 0.850 119 R HN 0.597 nan 8.270 nan 0.000 0.433 120 Q N -0.818 119.061 119.800 0.131 0.000 2.124 120 Q HA -0.224 4.119 4.340 0.004 0.000 0.202 120 Q C 1.840 177.967 176.000 0.212 0.000 0.977 120 Q CA 1.804 57.693 55.803 0.144 0.000 0.850 120 Q CB -0.234 28.588 28.738 0.139 0.000 0.901 120 Q HN 0.395 nan 8.270 nan 0.000 0.429 121 Y N 1.599 121.967 120.300 0.113 0.000 2.181 121 Y HA -0.223 4.330 4.550 0.005 0.000 0.288 121 Y C 2.099 178.069 175.900 0.116 0.000 1.146 121 Y CA 1.394 59.592 58.100 0.163 0.000 1.164 121 Y CB 0.191 38.747 38.460 0.160 0.000 0.982 121 Y HN 0.064 nan 8.280 nan 0.000 0.515 122 E N 0.076 120.373 120.200 0.161 0.000 2.106 122 E HA -0.190 4.163 4.350 0.004 0.000 0.192 122 E C 1.991 178.583 176.600 -0.012 0.000 0.984 122 E CA 1.357 57.775 56.400 0.031 0.000 0.806 122 E CB -0.143 29.593 29.700 0.060 0.000 0.750 122 E HN 0.675 nan 8.360 nan 0.000 0.458 123 E N 0.588 120.809 120.200 0.034 0.000 2.150 123 E HA -0.138 4.215 4.350 0.004 0.000 0.193 123 E C 2.087 178.697 176.600 0.016 0.000 0.985 123 E CA 0.547 56.960 56.400 0.021 0.000 0.814 123 E CB 0.092 29.814 29.700 0.037 0.000 0.752 123 E HN -0.057 nan 8.360 nan 0.000 0.466 124 K N 1.038 121.472 120.400 0.056 0.000 2.057 124 K HA -0.089 4.233 4.320 0.004 0.000 0.206 124 K C 1.991 178.712 176.600 0.201 0.000 1.050 124 K CA 0.859 57.235 56.287 0.147 0.000 0.935 124 K CB -0.187 32.474 32.500 0.267 0.000 0.715 124 K HN 0.178 nan 8.250 nan 0.000 0.439 125 I N 0.483 120.973 120.570 -0.133 0.000 2.202 125 I HA -0.273 3.899 4.170 0.004 0.000 0.242 125 I C 2.521 178.577 176.117 -0.102 0.000 1.091 125 I CA 1.023 62.073 61.300 -0.417 0.000 1.368 125 I CB -0.261 37.321 38.000 -0.697 0.000 1.058 125 I HN 0.081 nan 8.210 nan 0.000 0.410 126 R N 1.934 122.385 120.500 -0.082 0.000 2.091 126 R HA -0.185 4.157 4.340 0.004 0.000 0.238 126 R C 2.323 178.608 176.300 -0.025 0.000 1.136 126 R CA 2.314 58.388 56.100 -0.044 0.000 0.959 126 R CB -0.951 29.328 30.300 -0.036 0.000 0.856 126 R HN 0.467 nan 8.270 nan 0.000 0.437 127 S N -1.159 114.511 115.700 -0.050 0.000 2.419 127 S HA -0.162 4.311 4.470 0.004 0.000 0.235 127 S C 1.651 176.152 174.600 -0.165 0.000 1.019 127 S CA 1.056 59.176 58.200 -0.133 0.000 0.982 127 S CB -0.540 62.527 63.200 -0.221 0.000 0.789 127 S HN 0.480 nan 8.310 nan 0.000 0.490 128 Y N 1.926 122.240 120.300 0.023 0.000 2.510 128 Y HA 0.403 4.954 4.550 0.003 0.000 0.273 128 Y C 2.197 178.090 175.900 -0.011 0.000 1.119 128 Y CA -0.017 58.103 58.100 0.033 0.000 1.286 128 Y CB 0.033 38.539 38.460 0.077 0.000 1.061 128 Y HN 0.495 nan 8.280 nan 0.000 0.542 129 G N 0.493 109.345 108.800 0.087 0.000 4.240 129 G HA2 -0.210 3.752 3.960 0.004 0.000 0.254 129 G HA3 -0.210 3.752 3.960 0.004 0.000 0.254 129 G C -0.037 174.833 174.900 -0.049 0.000 1.712 129 G CA -0.048 45.066 45.100 0.023 0.000 1.374 129 G HN 0.346 nan 8.290 nan 0.000 0.631 130 K N -0.422 119.894 120.400 -0.139 0.000 2.555 130 K HA 0.748 5.070 4.320 0.004 0.000 0.279 130 K C -0.990 175.342 176.600 -0.447 0.000 0.986 130 K CA -1.149 55.001 56.287 -0.229 0.000 0.880 130 K CB 1.649 34.052 32.500 -0.161 0.000 1.474 130 K HN 0.381 nan 8.250 nan 0.000 0.433 131 I N 3.434 123.791 120.570 -0.356 0.000 2.352 131 I HA 0.074 4.246 4.170 0.004 0.000 0.290 131 I C 1.149 177.012 176.117 -0.422 0.000 1.036 131 I CA -0.707 60.347 61.300 -0.410 0.000 1.336 131 I CB 0.640 38.488 38.000 -0.253 0.000 1.407 131 I HN 0.652 nan 8.210 nan 0.000 0.497 132 H N 5.728 124.539 119.070 -0.433 0.000 2.395 132 H HA 0.080 4.638 4.556 0.004 0.000 0.299 132 H C 0.071 175.242 175.328 -0.263 0.000 1.070 132 H CA 0.966 56.719 56.048 -0.492 0.000 1.356 132 H CB 0.333 29.386 29.762 -1.182 0.000 1.401 132 H HN 0.342 nan 8.280 nan 0.000 0.524 133 L N -0.220 120.920 121.223 -0.138 0.000 2.562 133 L HA 0.315 4.657 4.340 0.004 0.000 0.266 133 L C -1.969 174.912 176.870 0.019 0.000 0.949 133 L CA -0.681 54.194 54.840 0.057 0.000 0.879 133 L CB 1.748 43.934 42.059 0.211 0.000 1.278 133 L HN -0.215 nan 8.230 nan 0.000 0.404 134 F N 5.872 125.825 119.950 0.004 0.000 2.402 134 F HA 0.601 5.129 4.527 0.001 0.000 0.355 134 F C -0.038 175.753 175.800 -0.015 0.000 1.123 134 F CA -0.563 57.431 58.000 -0.010 0.000 1.021 134 F CB 1.582 40.557 39.000 -0.040 0.000 1.160 134 F HN 0.598 nan 8.300 nan 0.000 0.451 135 M N 4.785 124.569 119.600 0.306 0.000 2.277 135 M HA 0.697 5.179 4.480 0.004 0.000 0.350 135 M C -0.199 176.208 176.300 0.178 0.000 1.180 135 M CA 0.118 55.517 55.300 0.165 0.000 1.103 135 M CB 0.998 33.620 32.600 0.037 0.000 1.577 135 M HN 0.711 nan 8.290 nan 0.000 0.459 136 G N 1.775 110.598 108.800 0.039 0.000 2.645 136 G HA2 0.696 4.658 3.960 0.004 0.000 0.292 136 G HA3 0.696 4.658 3.960 0.004 0.000 0.292 136 G C -1.395 173.460 174.900 -0.075 0.000 1.415 136 G CA -0.457 44.625 45.100 -0.030 0.000 0.785 136 G HN 0.958 nan 8.290 nan 0.000 0.483 137 G N -2.121 106.618 108.800 -0.101 0.000 3.175 137 G HA2 0.790 4.752 3.960 0.004 0.000 0.255 137 G HA3 0.790 4.752 3.960 0.004 0.000 0.255 137 G C -1.389 173.453 174.900 -0.096 0.000 1.352 137 G CA -0.314 44.728 45.100 -0.097 0.000 1.037 137 G HN 1.606 nan 8.290 nan 0.000 0.556 138 V N -0.677 119.177 119.914 -0.100 0.000 2.808 138 V HA 0.771 4.893 4.120 0.004 0.000 0.308 138 V C 0.436 176.407 176.094 -0.205 0.000 1.099 138 V CA 0.150 62.377 62.300 -0.122 0.000 0.920 138 V CB 1.600 33.380 31.823 -0.073 0.000 1.014 138 V HN 1.268 nan 8.190 nan 0.000 0.425 139 G N 3.411 111.929 108.800 -0.469 0.000 2.537 139 G HA2 0.249 4.211 3.960 0.004 0.000 0.273 139 G HA3 0.249 4.211 3.960 0.004 0.000 0.273 139 G C 0.533 175.251 174.900 -0.303 0.000 1.189 139 G CA -0.246 44.448 45.100 -0.677 0.000 0.881 139 G HN 0.807 nan 8.290 nan 0.000 0.535 140 N N 0.589 119.189 118.700 -0.165 0.000 2.149 140 N HA -0.129 4.613 4.740 0.004 0.000 0.188 140 N C 1.575 177.077 175.510 -0.013 0.000 1.019 140 N CA 1.594 54.624 53.050 -0.033 0.000 0.857 140 N CB -0.036 38.451 38.487 0.001 0.000 0.997 140 N HN 0.703 nan 8.380 nan 0.000 0.426 141 D N -1.280 119.038 120.400 -0.137 0.000 2.328 141 D HA 0.145 4.788 4.640 0.004 0.000 0.226 141 D C 1.089 177.148 176.300 -0.403 0.000 1.066 141 D CA 0.445 54.251 54.000 -0.323 0.000 0.861 141 D CB -0.469 40.187 40.800 -0.241 0.000 0.912 141 D HN 0.255 nan 8.370 nan 0.000 0.521 142 G N 0.931 109.695 108.800 -0.060 0.000 2.157 142 G HA2 -0.276 3.686 3.960 0.004 0.000 0.248 142 G HA3 -0.276 3.686 3.960 0.004 0.000 0.248 142 G C 0.246 175.174 174.900 0.047 0.000 0.979 142 G CA 0.184 45.382 45.100 0.164 0.000 0.650 142 G HN 0.847 nan 8.290 nan 0.000 0.529 143 H N -0.716 118.356 119.070 0.003 0.000 2.732 143 H HA 0.565 5.123 4.556 0.003 0.000 0.351 143 H C -0.099 175.211 175.328 -0.029 0.000 1.090 143 H CA -0.082 55.961 56.048 -0.008 0.000 1.431 143 H CB 1.610 31.375 29.762 0.004 0.000 1.447 143 H HN 0.297 nan 8.280 nan 0.000 0.582 144 I N 3.270 123.924 120.570 0.140 0.000 2.354 144 I HA 0.424 4.596 4.170 0.004 0.000 0.292 144 I C 0.527 176.638 176.117 -0.011 0.000 0.989 144 I CA 0.367 61.680 61.300 0.022 0.000 1.188 144 I CB 0.683 38.663 38.000 -0.035 0.000 1.342 144 I HN 1.153 nan 8.210 nan 0.000 0.457 145 A N 5.490 128.248 122.820 -0.104 0.000 5.821 145 A HA -0.320 4.002 4.320 0.004 0.000 0.282 145 A C -0.026 177.364 177.584 -0.324 0.000 2.032 145 A CA 1.323 53.209 52.037 -0.252 0.000 0.715 145 A CB -1.286 17.605 19.000 -0.182 0.000 1.178 145 A HN 0.715 nan 8.150 nan 0.000 0.370 146 F N 1.675 121.557 119.950 -0.113 0.000 2.819 146 F HA 0.258 4.787 4.527 0.004 0.000 0.294 146 F C 0.994 176.686 175.800 -0.179 0.000 1.166 146 F CA -0.560 57.290 58.000 -0.249 0.000 1.374 146 F CB -0.094 38.801 39.000 -0.175 0.000 0.956 146 F HN 0.344 nan 8.300 nan 0.000 0.509 147 N N 2.262 120.980 118.700 0.030 0.000 2.739 147 N HA 0.008 4.750 4.740 0.004 0.000 0.266 147 N C 0.330 175.860 175.510 0.032 0.000 1.168 147 N CA 0.104 53.171 53.050 0.030 0.000 1.055 147 N CB 0.334 38.835 38.487 0.024 0.000 1.393 147 N HN 0.258 nan 8.380 nan 0.000 0.514 148 E N 1.232 121.430 120.200 -0.002 0.000 2.425 148 E HA 0.119 4.471 4.350 0.004 0.000 0.258 148 E C -2.084 174.481 176.600 -0.058 0.000 1.151 148 E CA -1.414 54.977 56.400 -0.015 0.000 0.958 148 E CB -0.064 29.608 29.700 -0.045 0.000 0.968 148 E HN 0.204 nan 8.360 nan 0.000 0.451 149 P HA -0.092 nan 4.420 nan 0.000 0.263 149 P C -0.250 176.900 177.300 -0.249 0.000 1.175 149 P CA 1.615 64.605 63.100 -0.183 0.000 0.761 149 P CB 0.323 31.896 31.700 -0.212 0.000 0.794 150 A N 1.539 124.074 122.820 -0.475 0.000 3.157 150 A HA -0.153 4.170 4.320 0.004 0.000 0.237 150 A C 0.603 177.911 177.584 -0.461 0.000 1.330 150 A CA 0.622 52.156 52.037 -0.839 0.000 0.992 150 A CB -2.399 16.341 19.000 -0.433 0.000 1.131 150 A HN 0.417 nan 8.150 nan 0.000 0.781 151 S N 0.369 115.925 115.700 -0.240 0.000 2.554 151 S HA 0.545 5.018 4.470 0.004 0.000 0.278 151 S C 0.546 175.171 174.600 0.041 0.000 1.242 151 S CA 0.454 58.617 58.200 -0.061 0.000 1.051 151 S CB 1.494 64.683 63.200 -0.019 0.000 0.986 151 S HN 1.264 nan 8.310 nan 0.000 0.502 152 S N 2.041 117.783 115.700 0.070 0.000 2.549 152 S HA 0.127 4.599 4.470 0.004 0.000 0.286 152 S C 1.026 175.679 174.600 0.088 0.000 1.314 152 S CA -0.561 57.704 58.200 0.107 0.000 1.062 152 S CB -0.156 63.087 63.200 0.073 0.000 0.865 152 S HN 0.622 nan 8.310 nan 0.000 0.498 153 L N 3.736 125.018 121.223 0.098 0.000 2.622 153 L HA 0.108 4.450 4.340 0.004 0.000 0.233 153 L C 1.651 178.552 176.870 0.051 0.000 1.156 153 L CA 0.577 55.462 54.840 0.075 0.000 0.866 153 L CB -0.494 41.609 42.059 0.074 0.000 0.980 153 L HN 0.799 nan 8.230 nan 0.000 0.448 154 A N -0.920 121.928 122.820 0.047 0.000 2.609 154 A HA 0.238 4.561 4.320 0.004 0.000 0.286 154 A C 0.857 178.460 177.584 0.032 0.000 1.138 154 A CA -0.254 51.804 52.037 0.035 0.000 0.960 154 A CB 0.120 19.138 19.000 0.030 0.000 1.208 154 A HN 0.258 nan 8.150 nan 0.000 0.541 155 S N 0.278 115.998 115.700 0.034 0.000 2.585 155 S HA 0.601 5.073 4.470 0.004 0.000 0.273 155 S C 0.334 174.950 174.600 0.027 0.000 1.339 155 S CA -0.410 57.809 58.200 0.031 0.000 1.028 155 S CB 1.358 64.576 63.200 0.031 0.000 0.906 155 S HN 0.389 nan 8.310 nan 0.000 0.528 156 R N 0.253 120.771 120.500 0.031 0.000 2.867 156 R HA 0.501 4.844 4.340 0.004 0.000 0.227 156 R C -0.070 176.260 176.300 0.050 0.000 1.372 156 R CA -0.797 55.325 56.100 0.038 0.000 1.083 156 R CB 0.028 30.351 30.300 0.038 0.000 1.596 156 R HN 0.743 nan 8.270 nan 0.000 0.522 157 T N 3.116 117.715 114.554 0.075 0.000 2.853 157 T HA 0.240 4.592 4.350 0.004 0.000 0.298 157 T C 0.457 175.196 174.700 0.065 0.000 0.978 157 T CA 0.193 62.350 62.100 0.094 0.000 1.152 157 T CB 0.188 69.161 68.868 0.174 0.000 0.914 157 T HN 0.453 nan 8.240 nan 0.000 0.539 158 R N 2.256 122.784 120.500 0.048 0.000 2.764 158 R HA 0.480 4.822 4.340 0.004 0.000 0.276 158 R C -1.479 174.834 176.300 0.022 0.000 1.021 158 R CA -1.013 55.105 56.100 0.029 0.000 0.870 158 R CB 0.967 31.281 30.300 0.024 0.000 1.293 158 R HN 0.548 nan 8.270 nan 0.000 0.469 159 I N 1.029 121.602 120.570 0.005 0.000 2.472 159 I HA 0.375 4.548 4.170 0.004 0.000 0.290 159 I C -0.845 175.278 176.117 0.010 0.000 1.016 159 I CA -0.550 60.750 61.300 -0.000 0.000 1.348 159 I CB 0.816 38.791 38.000 -0.041 0.000 1.417 159 I HN 0.448 nan 8.210 nan 0.000 0.521 160 K N 4.645 125.063 120.400 0.030 0.000 2.469 160 K HA 0.388 4.710 4.320 0.004 0.000 0.254 160 K C -1.136 175.503 176.600 0.066 0.000 0.939 160 K CA -0.712 55.594 56.287 0.031 0.000 0.812 160 K CB 2.204 34.718 32.500 0.023 0.000 1.301 160 K HN 0.527 nan 8.250 nan 0.000 0.433 161 T N 2.727 117.330 114.554 0.083 0.000 2.743 161 T HA 0.345 4.697 4.350 0.004 0.000 0.293 161 T C 0.616 175.269 174.700 -0.078 0.000 0.945 161 T CA -0.566 61.597 62.100 0.105 0.000 1.030 161 T CB 0.270 69.231 68.868 0.154 0.000 0.912 161 T HN 0.224 nan 8.240 nan 0.000 0.483 162 L N 3.037 124.137 121.223 -0.205 0.000 2.453 162 L HA 0.158 4.501 4.340 0.004 0.000 0.272 162 L C 1.371 178.152 176.870 -0.148 0.000 1.182 162 L CA -0.279 54.417 54.840 -0.239 0.000 0.858 162 L CB 0.129 41.978 42.059 -0.350 0.000 1.120 162 L HN 0.586 nan 8.230 nan 0.000 0.474 163 T N 1.341 115.839 114.554 -0.093 0.000 2.903 163 T HA -0.071 4.281 4.350 0.004 0.000 0.314 163 T C 1.300 175.986 174.700 -0.022 0.000 1.078 163 T CA -0.064 62.014 62.100 -0.035 0.000 1.114 163 T CB 0.397 69.258 68.868 -0.010 0.000 0.987 163 T HN 0.582 nan 8.240 nan 0.000 0.548 164 H N 2.253 121.282 119.070 -0.069 0.000 2.353 164 H HA -0.110 4.448 4.556 0.004 0.000 0.300 164 H C 1.312 176.618 175.328 -0.037 0.000 1.090 164 H CA 1.933 57.942 56.048 -0.066 0.000 1.327 164 H CB 0.283 30.010 29.762 -0.058 0.000 1.383 164 H HN 0.641 nan 8.280 nan 0.000 0.508 165 D N -0.271 120.100 120.400 -0.048 0.000 2.117 165 D HA -0.108 4.534 4.640 0.004 0.000 0.197 165 D C 1.964 178.239 176.300 -0.043 0.000 0.987 165 D CA 1.361 55.325 54.000 -0.060 0.000 0.829 165 D CB -0.397 40.411 40.800 0.014 0.000 0.961 165 D HN 0.371 nan 8.370 nan 0.000 0.460 166 T N 1.303 115.867 114.554 0.015 0.000 2.746 166 T HA -0.119 4.233 4.350 0.004 0.000 0.267 166 T C 2.025 176.755 174.700 0.050 0.000 1.039 166 T CA 0.868 63.036 62.100 0.113 0.000 1.142 166 T CB 0.027 68.982 68.868 0.146 0.000 0.866 166 T HN 0.163 nan 8.240 nan 0.000 0.444 167 R N 0.405 120.853 120.500 -0.087 0.000 2.073 167 R HA -0.036 4.307 4.340 0.004 0.000 0.234 167 R C 2.518 178.731 176.300 -0.145 0.000 1.134 167 R CA 1.071 57.083 56.100 -0.147 0.000 0.952 167 R CB -0.934 29.216 30.300 -0.251 0.000 0.850 167 R HN 0.267 nan 8.270 nan 0.000 0.433 168 V N 1.351 121.121 119.914 -0.241 0.000 2.332 168 V HA -0.258 3.864 4.120 0.004 0.000 0.248 168 V C 2.540 178.600 176.094 -0.057 0.000 1.055 168 V CA 1.989 64.180 62.300 -0.182 0.000 1.038 168 V CB -0.747 30.945 31.823 -0.219 0.000 0.651 168 V HN 0.405 nan 8.190 nan 0.000 0.450 169 A N 0.370 123.184 122.820 -0.011 0.000 1.902 169 A HA -0.206 4.116 4.320 0.004 0.000 0.217 169 A C 1.938 179.581 177.584 0.097 0.000 1.181 169 A CA 2.080 54.146 52.037 0.048 0.000 0.623 169 A CB -0.617 18.440 19.000 0.095 0.000 0.818 169 A HN 0.591 nan 8.150 nan 0.000 0.443 170 N N 0.365 119.177 118.700 0.187 0.000 2.494 170 N HA -0.065 4.677 4.740 0.004 0.000 0.182 170 N C 1.655 177.365 175.510 0.332 0.000 1.076 170 N CA 1.116 54.392 53.050 0.377 0.000 0.908 170 N CB -0.298 38.507 38.487 0.529 0.000 0.967 170 N HN 0.615 nan 8.380 nan 0.000 0.449 171 S N 0.101 115.885 115.700 0.141 0.000 2.500 171 S HA -0.066 4.406 4.470 0.004 0.000 0.239 171 S C 1.816 176.471 174.600 0.092 0.000 0.989 171 S CA 0.366 58.651 58.200 0.142 0.000 0.951 171 S CB -0.105 63.110 63.200 0.025 0.000 0.759 171 S HN 0.207 nan 8.310 nan 0.000 0.523 172 R N 0.180 120.618 120.500 -0.103 0.000 2.096 172 R HA -0.077 4.265 4.340 0.004 0.000 0.240 172 R C 1.441 177.542 176.300 -0.332 0.000 1.139 172 R CA 2.067 57.959 56.100 -0.347 0.000 0.952 172 R CB -0.489 29.340 30.300 -0.784 0.000 0.854 172 R HN 0.572 nan 8.270 nan 0.000 0.436 173 F N -1.442 118.607 119.950 0.165 0.000 2.748 173 F HA 0.030 4.560 4.527 0.004 0.000 0.299 173 F C 0.726 176.412 175.800 -0.191 0.000 1.154 173 F CA 0.399 58.412 58.000 0.021 0.000 1.446 173 F CB 0.125 39.152 39.000 0.045 0.000 1.112 173 F HN -0.107 nan 8.300 nan 0.000 0.584 174 F N 0.299 120.354 119.950 0.175 0.000 2.942 174 F HA 0.257 4.786 4.527 0.004 0.000 0.324 174 F C 0.169 176.007 175.800 0.063 0.000 1.265 174 F CA -1.060 57.015 58.000 0.124 0.000 1.255 174 F CB -0.603 38.434 39.000 0.062 0.000 1.048 174 F HN -0.129 nan 8.300 nan 0.000 0.512 175 D N 1.190 121.669 120.400 0.132 0.000 2.701 175 D HA -0.297 4.346 4.640 0.004 0.000 0.235 175 D C 0.049 176.392 176.300 0.072 0.000 1.155 175 D CA 1.090 55.137 54.000 0.080 0.000 0.649 175 D CB -1.179 39.665 40.800 0.074 0.000 1.050 175 D HN 0.624 nan 8.370 nan 0.000 0.425 176 N N -0.712 118.029 118.700 0.067 0.000 2.714 176 N HA -0.225 4.517 4.740 0.004 0.000 0.250 176 N C -0.703 174.833 175.510 0.042 0.000 1.117 176 N CA 1.290 54.364 53.050 0.039 0.000 0.719 176 N CB -0.415 38.079 38.487 0.011 0.000 1.081 176 N HN 0.386 nan 8.380 nan 0.000 0.557 177 D N -0.058 120.386 120.400 0.073 0.000 2.454 177 D HA 0.339 4.981 4.640 0.004 0.000 0.225 177 D C 1.013 177.303 176.300 -0.016 0.000 1.081 177 D CA -0.508 53.513 54.000 0.035 0.000 0.864 177 D CB 1.022 41.853 40.800 0.051 0.000 1.040 177 D HN -0.076 nan 8.370 nan 0.000 0.517 178 V N 3.970 123.854 119.914 -0.050 0.000 2.469 178 V HA -0.243 3.879 4.120 0.004 0.000 0.251 178 V C 1.803 177.802 176.094 -0.159 0.000 1.064 178 V CA 1.339 63.570 62.300 -0.116 0.000 1.066 178 V CB -0.430 31.330 31.823 -0.105 0.000 0.667 178 V HN 0.572 nan 8.190 nan 0.000 0.461 179 N N 0.149 118.786 118.700 -0.106 0.000 2.443 179 N HA -0.152 4.591 4.740 0.004 0.000 0.184 179 N C 1.694 177.099 175.510 -0.175 0.000 1.037 179 N CA 0.939 53.919 53.050 -0.116 0.000 0.896 179 N CB -0.210 38.240 38.487 -0.062 0.000 0.959 179 N HN 0.624 nan 8.380 nan 0.000 0.442 180 Q N -0.000 119.674 119.800 -0.210 0.000 2.384 180 Q HA 0.149 4.492 4.340 0.004 0.000 0.207 180 Q C -0.099 175.421 176.000 -0.799 0.000 0.904 180 Q CA 0.069 55.695 55.803 -0.295 0.000 0.933 180 Q CB 0.889 29.608 28.738 -0.033 0.000 1.077 180 Q HN 0.092 nan 8.270 nan 0.000 0.522 181 V N 3.699 123.097 119.914 -0.859 0.000 2.508 181 V HA 0.122 4.244 4.120 0.004 0.000 0.281 181 V C -2.123 173.475 176.094 -0.825 0.000 1.041 181 V CA -1.442 60.151 62.300 -1.179 0.000 1.016 181 V CB 0.474 31.891 31.823 -0.676 0.000 0.984 181 V HN 0.048 nan 8.190 nan 0.000 0.478 182 P HA 0.091 nan 4.420 nan 0.000 0.265 182 P C 0.408 177.402 177.300 -0.510 0.000 1.193 182 P CA 0.092 62.822 63.100 -0.616 0.000 0.765 182 P CB 0.463 31.789 31.700 -0.623 0.000 0.823 183 K N 1.518 121.583 120.400 -0.557 0.000 2.366 183 K HA 0.009 4.331 4.320 0.004 0.000 0.198 183 K C -0.053 175.982 176.600 -0.941 0.000 1.044 183 K CA 0.915 56.723 56.287 -0.799 0.000 0.973 183 K CB -0.053 31.804 32.500 -1.071 0.000 0.767 183 K HN 0.497 nan 8.250 nan 0.000 0.475 184 Y N -0.605 119.592 120.300 -0.171 0.000 2.609 184 Y HA 0.644 5.196 4.550 0.004 0.000 0.342 184 Y C -0.474 175.333 175.900 -0.155 0.000 1.058 184 Y CA -1.615 56.389 58.100 -0.159 0.000 1.055 184 Y CB 1.905 40.300 38.460 -0.108 0.000 1.292 184 Y HN -0.200 nan 8.280 nan 0.000 0.476 185 A N 1.003 123.827 122.820 0.006 0.000 2.589 185 A HA 0.707 5.030 4.320 0.004 0.000 0.296 185 A C -2.355 175.250 177.584 0.035 0.000 1.062 185 A CA -0.635 51.383 52.037 -0.033 0.000 0.686 185 A CB 1.223 20.071 19.000 -0.254 0.000 1.282 185 A HN 0.504 nan 8.150 nan 0.000 0.404 186 L N 1.270 122.521 121.223 0.046 0.000 2.292 186 L HA 0.786 5.128 4.340 0.004 0.000 0.284 186 L C 0.661 177.577 176.870 0.076 0.000 1.065 186 L CA 0.544 55.402 54.840 0.031 0.000 0.806 186 L CB 1.210 43.257 42.059 -0.020 0.000 1.175 186 L HN 0.853 nan 8.230 nan 0.000 0.431 187 T N 2.444 117.045 114.554 0.078 0.000 2.923 187 T HA 0.573 4.925 4.350 0.004 0.000 0.311 187 T C -0.809 173.937 174.700 0.075 0.000 1.183 187 T CA -0.568 61.592 62.100 0.100 0.000 1.020 187 T CB 1.243 70.204 68.868 0.155 0.000 1.165 187 T HN 0.426 nan 8.240 nan 0.000 0.482 188 V N 2.421 122.385 119.914 0.083 0.000 2.811 188 V HA 0.826 4.948 4.120 0.004 0.000 0.302 188 V C 0.963 177.068 176.094 0.018 0.000 1.063 188 V CA -0.011 62.342 62.300 0.088 0.000 1.088 188 V CB 0.346 32.233 31.823 0.106 0.000 0.982 188 V HN 1.024 nan 8.190 nan 0.000 0.485 189 G N 1.911 110.725 108.800 0.022 0.000 2.580 189 G HA2 0.411 4.373 3.960 0.004 0.000 0.278 189 G HA3 0.411 4.373 3.960 0.004 0.000 0.278 189 G C 0.716 175.603 174.900 -0.022 0.000 1.212 189 G CA -0.164 44.940 45.100 0.007 0.000 0.939 189 G HN 0.871 nan 8.290 nan 0.000 0.513 190 V N 1.284 121.193 119.914 -0.008 0.000 2.343 190 V HA -0.127 3.995 4.120 0.004 0.000 0.247 190 V C 3.035 179.129 176.094 -0.000 0.000 1.051 190 V CA 2.511 64.805 62.300 -0.010 0.000 1.036 190 V CB -0.961 30.874 31.823 0.021 0.000 0.654 190 V HN 0.842 nan 8.190 nan 0.000 0.451 191 G N -0.566 108.243 108.800 0.014 0.000 2.432 191 G HA2 -0.212 3.751 3.960 0.004 0.000 0.219 191 G HA3 -0.212 3.751 3.960 0.004 0.000 0.219 191 G C 1.648 176.557 174.900 0.015 0.000 1.135 191 G CA 1.428 46.540 45.100 0.020 0.000 0.767 191 G HN 0.494 nan 8.290 nan 0.000 0.550 192 T N 1.327 115.882 114.554 0.003 0.000 2.777 192 T HA -0.029 4.323 4.350 0.004 0.000 0.266 192 T C 2.401 177.096 174.700 -0.009 0.000 1.040 192 T CA 0.863 62.965 62.100 0.002 0.000 1.141 192 T CB -0.159 68.717 68.868 0.013 0.000 0.868 192 T HN 0.164 nan 8.240 nan 0.000 0.444 193 L N 0.347 121.523 121.223 -0.078 0.000 2.072 193 L HA 0.064 4.407 4.340 0.004 0.000 0.205 193 L C 2.414 179.298 176.870 0.023 0.000 1.079 193 L CA 0.900 55.655 54.840 -0.142 0.000 0.752 193 L CB -0.535 41.364 42.059 -0.267 0.000 0.906 193 L HN 0.214 nan 8.230 nan 0.000 0.436 194 L N -0.416 120.853 121.223 0.077 0.000 2.265 194 L HA -0.217 4.125 4.340 0.004 0.000 0.215 194 L C 1.708 178.696 176.870 0.198 0.000 1.117 194 L CA 0.763 55.734 54.840 0.220 0.000 0.782 194 L CB -0.516 41.617 42.059 0.123 0.000 0.914 194 L HN 0.295 nan 8.230 nan 0.000 0.441 195 D N 0.335 120.801 120.400 0.110 0.000 2.347 195 D HA 0.051 4.693 4.640 0.004 0.000 0.215 195 D C 1.054 177.418 176.300 0.107 0.000 0.976 195 D CA 0.395 54.438 54.000 0.073 0.000 0.884 195 D CB 0.063 40.879 40.800 0.026 0.000 0.915 195 D HN 0.232 nan 8.370 nan 0.000 0.526 196 A N 0.615 123.547 122.820 0.188 0.000 2.425 196 A HA 0.035 4.357 4.320 0.004 0.000 0.242 196 A C 1.435 179.180 177.584 0.268 0.000 1.077 196 A CA -0.185 51.962 52.037 0.184 0.000 0.781 196 A CB 0.581 19.721 19.000 0.234 0.000 1.020 196 A HN 0.049 nan 8.150 nan 0.000 0.494 197 E N 0.089 120.382 120.200 0.154 0.000 2.072 197 E HA -0.109 4.243 4.350 0.004 0.000 0.191 197 E C 0.485 177.268 176.600 0.306 0.000 0.985 197 E CA 1.303 57.814 56.400 0.185 0.000 0.801 197 E CB 0.147 29.928 29.700 0.135 0.000 0.750 197 E HN 0.745 nan 8.360 nan 0.000 0.452 198 E N -0.532 119.807 120.200 0.233 0.000 2.314 198 E HA 0.362 4.714 4.350 0.004 0.000 0.272 198 E C -1.824 174.808 176.600 0.053 0.000 0.884 198 E CA -0.654 55.864 56.400 0.198 0.000 0.753 198 E CB 2.282 32.119 29.700 0.227 0.000 1.213 198 E HN -0.110 nan 8.360 nan 0.000 0.432 199 V N 4.731 124.582 119.914 -0.105 0.000 2.531 199 V HA 0.435 4.558 4.120 0.004 0.000 0.301 199 V C -0.376 175.694 176.094 -0.041 0.000 1.034 199 V CA -0.662 61.565 62.300 -0.121 0.000 0.865 199 V CB 1.662 33.268 31.823 -0.362 0.000 0.995 199 V HN 0.790 nan 8.190 nan 0.000 0.424 200 M N 6.378 125.992 119.600 0.024 0.000 2.085 200 M HA 0.569 5.051 4.480 0.004 0.000 0.309 200 M C -1.779 174.516 176.300 -0.009 0.000 0.947 200 M CA -0.495 54.816 55.300 0.020 0.000 0.918 200 M CB 0.956 33.611 32.600 0.092 0.000 1.504 200 M HN 0.424 nan 8.290 nan 0.000 0.420 201 I N 5.451 125.990 120.570 -0.053 0.000 2.359 201 I HA 0.350 4.522 4.170 0.004 0.000 0.294 201 I C -0.654 175.417 176.117 -0.078 0.000 0.987 201 I CA -0.798 60.462 61.300 -0.068 0.000 1.225 201 I CB 1.318 39.269 38.000 -0.082 0.000 1.366 201 I HN 0.599 nan 8.210 nan 0.000 0.466 202 L N 7.166 128.345 121.223 -0.072 0.000 2.275 202 L HA 0.436 4.778 4.340 0.004 0.000 0.288 202 L C -0.055 176.769 176.870 -0.076 0.000 1.046 202 L CA -0.362 54.434 54.840 -0.074 0.000 0.805 202 L CB 1.501 43.519 42.059 -0.068 0.000 1.193 202 L HN 0.222 nan 8.230 nan 0.000 0.426 203 V N 5.689 125.554 119.914 -0.082 0.000 2.407 203 V HA 0.544 4.667 4.120 0.004 0.000 0.291 203 V C -0.248 175.812 176.094 -0.057 0.000 1.018 203 V CA -0.579 61.679 62.300 -0.071 0.000 0.842 203 V CB 1.612 33.385 31.823 -0.084 0.000 0.996 203 V HN 0.478 nan 8.190 nan 0.000 0.426 204 L N 4.153 125.354 121.223 -0.037 0.000 2.410 204 L HA 0.940 5.283 4.340 0.004 0.000 0.270 204 L C 0.425 177.289 176.870 -0.010 0.000 0.983 204 L CA -0.457 54.369 54.840 -0.023 0.000 0.822 204 L CB 2.021 44.073 42.059 -0.011 0.000 1.285 204 L HN 0.921 nan 8.230 nan 0.000 0.409 205 G N 1.158 109.952 108.800 -0.009 0.000 2.692 205 G HA2 -0.194 3.769 3.960 0.004 0.000 0.686 205 G HA3 -0.194 3.769 3.960 0.004 0.000 0.686 205 G C 0.520 175.419 174.900 -0.002 0.000 1.243 205 G CA -0.176 44.923 45.100 -0.001 0.000 0.782 205 G HN 0.852 nan 8.290 nan 0.000 0.625 206 S N -0.174 115.527 115.700 0.001 0.000 2.419 206 S HA -0.166 4.306 4.470 0.004 0.000 0.235 206 S C 1.884 176.490 174.600 0.010 0.000 1.019 206 S CA 1.922 60.124 58.200 0.003 0.000 0.982 206 S CB -0.200 63.003 63.200 0.005 0.000 0.789 206 S HN 0.793 nan 8.310 nan 0.000 0.490 207 Q N 0.640 120.449 119.800 0.014 0.000 2.291 207 Q HA -0.003 4.339 4.340 0.004 0.000 0.206 207 Q C 1.259 177.275 176.000 0.028 0.000 0.976 207 Q CA 0.826 56.642 55.803 0.022 0.000 0.875 207 Q CB -0.064 28.687 28.738 0.021 0.000 0.927 207 Q HN 0.507 nan 8.270 nan 0.000 0.450 208 K N -0.636 119.773 120.400 0.015 0.000 2.374 208 K HA 0.206 4.528 4.320 0.004 0.000 0.196 208 K C 1.562 178.168 176.600 0.010 0.000 1.023 208 K CA 0.447 56.742 56.287 0.014 0.000 1.103 208 K CB 0.393 32.887 32.500 -0.010 0.000 0.848 208 K HN 0.063 nan 8.250 nan 0.000 0.528 209 A N 1.869 124.692 122.820 0.005 0.000 1.917 209 A HA -0.151 4.171 4.320 0.004 0.000 0.219 209 A C 2.171 179.741 177.584 -0.024 0.000 1.182 209 A CA 1.334 53.364 52.037 -0.012 0.000 0.633 209 A CB -0.632 18.364 19.000 -0.008 0.000 0.819 209 A HN 0.215 nan 8.150 nan 0.000 0.448 210 L N -1.181 120.045 121.223 0.005 0.000 2.141 210 L HA -0.150 4.193 4.340 0.004 0.000 0.209 210 L C 3.042 179.842 176.870 -0.117 0.000 1.094 210 L CA 0.892 55.709 54.840 -0.038 0.000 0.763 210 L CB -0.502 41.607 42.059 0.083 0.000 0.908 210 L HN 0.464 nan 8.230 nan 0.000 0.437 211 A N -0.261 122.598 122.820 0.065 0.000 1.929 211 A HA -0.145 4.177 4.320 0.004 0.000 0.216 211 A C 2.274 179.842 177.584 -0.027 0.000 1.176 211 A CA 1.002 53.115 52.037 0.126 0.000 0.628 211 A CB -0.486 18.620 19.000 0.177 0.000 0.816 211 A HN 0.331 nan 8.150 nan 0.000 0.444 212 L N -0.490 120.702 121.223 -0.052 0.000 2.056 212 L HA -0.199 4.144 4.340 0.004 0.000 0.207 212 L C 2.755 179.561 176.870 -0.106 0.000 1.078 212 L CA 2.228 57.022 54.840 -0.077 0.000 0.749 212 L CB -0.515 41.500 42.059 -0.074 0.000 0.901 212 L HN 0.668 nan 8.230 nan 0.000 0.433 213 Q N -0.417 119.302 119.800 -0.135 0.000 2.079 213 Q HA -0.201 4.141 4.340 0.004 0.000 0.200 213 Q C 2.098 177.963 176.000 -0.226 0.000 0.974 213 Q CA 1.685 57.395 55.803 -0.155 0.000 0.840 213 Q CB 0.018 28.658 28.738 -0.162 0.000 0.898 213 Q HN 0.570 nan 8.270 nan 0.000 0.430 214 A N 0.806 123.404 122.820 -0.369 0.000 1.902 214 A HA -0.114 4.208 4.320 0.004 0.000 0.217 214 A C 2.257 179.709 177.584 -0.219 0.000 1.181 214 A CA 1.715 53.460 52.037 -0.487 0.000 0.623 214 A CB -0.871 17.574 19.000 -0.926 0.000 0.818 214 A HN 0.557 nan 8.150 nan 0.000 0.443 215 A N -0.740 122.004 122.820 -0.127 0.000 1.873 215 A HA 0.072 4.394 4.320 0.004 0.000 0.215 215 A C 2.223 179.777 177.584 -0.050 0.000 1.186 215 A CA 1.848 53.852 52.037 -0.055 0.000 0.616 215 A CB -0.773 18.202 19.000 -0.041 0.000 0.823 215 A HN 0.396 nan 8.150 nan 0.000 0.442 216 V N -0.310 119.568 119.914 -0.059 0.000 2.379 216 V HA -0.106 4.016 4.120 0.004 0.000 0.243 216 V C 2.001 178.092 176.094 -0.006 0.000 1.035 216 V CA 1.909 64.201 62.300 -0.013 0.000 1.035 216 V CB -0.692 31.135 31.823 0.006 0.000 0.673 216 V HN 0.613 nan 8.190 nan 0.000 0.457 217 E N 0.122 120.295 120.200 -0.045 0.000 2.476 217 E HA 0.234 4.586 4.350 0.004 0.000 0.199 217 E C 1.123 177.675 176.600 -0.080 0.000 1.021 217 E CA 0.257 56.626 56.400 -0.052 0.000 0.907 217 E CB 0.481 30.150 29.700 -0.052 0.000 0.974 217 E HN 0.590 nan 8.360 nan 0.000 0.489 218 G N 0.384 109.117 108.800 -0.113 0.000 2.557 218 G HA2 0.262 4.224 3.960 0.004 0.000 0.292 218 G HA3 0.262 4.224 3.960 0.004 0.000 0.292 218 G C -0.147 174.711 174.900 -0.070 0.000 1.237 218 G CA -0.570 44.453 45.100 -0.129 0.000 0.978 218 G HN 0.124 nan 8.290 nan 0.000 0.498 219 C N -1.335 117.934 119.300 -0.053 0.000 2.335 219 C HA 0.493 4.956 4.460 0.004 0.000 0.363 219 C C 0.703 175.700 174.990 0.011 0.000 1.198 219 C CA -0.592 58.416 59.018 -0.016 0.000 2.279 219 C CB 1.210 28.945 27.740 -0.008 0.000 2.334 219 C HN 0.439 nan 8.230 nan 0.000 0.559 220 V N 3.642 123.569 119.914 0.022 0.000 2.479 220 V HA 0.248 4.371 4.120 0.004 0.000 0.281 220 V C 0.084 176.212 176.094 0.057 0.000 1.031 220 V CA 0.583 62.909 62.300 0.043 0.000 1.038 220 V CB -0.277 31.565 31.823 0.032 0.000 0.981 220 V HN 1.095 nan 8.190 nan 0.000 0.478 221 N N 1.461 120.225 118.700 0.106 0.000 2.710 221 N HA 0.303 5.046 4.740 0.004 0.000 0.257 221 N C 0.148 175.793 175.510 0.225 0.000 1.327 221 N CA -0.662 52.468 53.050 0.134 0.000 0.861 221 N CB 0.968 39.568 38.487 0.187 0.000 1.532 221 N HN 0.667 nan 8.380 nan 0.000 0.499 222 H N -0.289 118.837 119.070 0.093 0.000 2.539 222 H HA 0.262 4.820 4.556 0.003 0.000 0.269 222 H C 0.453 175.812 175.328 0.050 0.000 0.980 222 H CA -0.424 55.666 56.048 0.070 0.000 1.152 222 H CB 0.199 29.987 29.762 0.044 0.000 1.407 222 H HN 0.303 nan 8.280 nan 0.000 0.564 223 M N 0.288 120.062 119.600 0.289 0.000 2.236 223 M HA -0.023 4.459 4.480 0.004 0.000 0.266 223 M C -0.311 175.869 176.300 -0.199 0.000 1.070 223 M CA 0.783 56.080 55.300 -0.006 0.000 1.137 223 M CB -0.364 32.256 32.600 0.033 0.000 1.378 223 M HN 0.410 nan 8.290 nan 0.000 0.426 224 W N 1.160 122.504 121.300 0.073 0.000 2.406 224 W HA 0.271 4.933 4.660 0.003 0.000 0.308 224 W C 1.368 177.916 176.519 0.048 0.000 0.965 224 W CA -0.434 56.939 57.345 0.046 0.000 1.589 224 W CB -0.198 29.280 29.460 0.029 0.000 1.417 224 W HN 0.198 nan 8.180 nan 0.000 0.415 225 T N -1.895 112.767 114.554 0.180 0.000 2.897 225 T HA -0.267 4.085 4.350 0.004 0.000 0.271 225 T C 1.669 176.438 174.700 0.115 0.000 1.084 225 T CA 0.958 63.139 62.100 0.135 0.000 1.123 225 T CB -0.029 68.892 68.868 0.089 0.000 0.865 225 T HN 0.264 nan 8.240 nan 0.000 0.496 226 I N 2.949 123.597 120.570 0.130 0.000 2.700 226 I HA -0.090 4.082 4.170 0.004 0.000 0.261 226 I C 2.305 178.463 176.117 0.069 0.000 1.219 226 I CA 0.806 62.152 61.300 0.076 0.000 1.463 226 I CB -0.464 37.579 38.000 0.073 0.000 1.092 226 I HN 0.462 nan 8.210 nan 0.000 0.452 227 S N -0.751 115.012 115.700 0.106 0.000 2.555 227 S HA -0.176 4.296 4.470 0.004 0.000 0.230 227 S C 2.287 176.926 174.600 0.065 0.000 0.978 227 S CA 0.558 58.804 58.200 0.076 0.000 0.934 227 S CB -1.833 61.426 63.200 0.098 0.000 0.766 227 S HN 0.703 nan 8.310 nan 0.000 0.533 228 C N 0.948 120.289 119.300 0.068 0.000 2.432 228 C HA 0.205 4.667 4.460 0.004 0.000 0.282 228 C C 2.280 177.312 174.990 0.069 0.000 1.388 228 C CA -0.136 58.921 59.018 0.064 0.000 1.777 228 C CB -1.884 25.890 27.740 0.057 0.000 1.882 228 C HN 0.596 nan 8.230 nan 0.000 0.520 229 L N 0.729 121.984 121.223 0.053 0.000 2.353 229 L HA -0.134 4.208 4.340 0.004 0.000 0.220 229 L C 2.921 179.844 176.870 0.088 0.000 1.133 229 L CA 1.279 56.158 54.840 0.064 0.000 0.798 229 L CB -0.820 41.244 42.059 0.008 0.000 0.922 229 L HN 0.488 nan 8.230 nan 0.000 0.445 230 Q N 0.053 119.891 119.800 0.064 0.000 2.364 230 Q HA -0.099 4.243 4.340 0.004 0.000 0.207 230 Q C 1.987 178.024 176.000 0.062 0.000 0.970 230 Q CA 0.966 56.803 55.803 0.057 0.000 0.888 230 Q CB 0.054 28.814 28.738 0.038 0.000 0.951 230 Q HN 0.591 nan 8.270 nan 0.000 0.469 231 L N -0.703 120.564 121.223 0.073 0.000 2.585 231 L HA 0.106 4.449 4.340 0.004 0.000 0.226 231 L C 0.986 177.895 176.870 0.064 0.000 1.113 231 L CA -0.142 54.732 54.840 0.057 0.000 0.876 231 L CB 0.070 42.159 42.059 0.049 0.000 1.072 231 L HN 0.217 nan 8.230 nan 0.000 0.468 232 H N 2.776 121.860 119.070 0.024 0.000 2.580 232 H HA 0.157 4.717 4.556 0.007 0.000 0.322 232 H C -1.554 173.796 175.328 0.037 0.000 1.082 232 H CA -1.551 54.514 56.048 0.029 0.000 1.383 232 H CB 1.984 31.762 29.762 0.027 0.000 1.450 232 H HN -0.077 nan 8.280 nan 0.000 0.505 233 P HA -0.021 nan 4.420 nan 0.000 0.230 233 P C -0.068 177.315 177.300 0.138 0.000 1.158 233 P CA 0.799 63.891 63.100 -0.012 0.000 0.769 233 P CB 0.639 32.285 31.700 -0.091 0.000 0.807 234 K N 0.041 120.676 120.400 0.391 0.000 3.050 234 K HA 0.530 4.852 4.320 0.004 0.000 0.185 234 K C -1.373 175.394 176.600 0.278 0.000 1.147 234 K CA -0.381 56.105 56.287 0.331 0.000 0.916 234 K CB 0.798 33.469 32.500 0.285 0.000 1.119 234 K HN -0.108 nan 8.250 nan 0.000 0.605 235 A N 3.242 126.163 122.820 0.168 0.000 2.337 235 A HA 0.821 5.143 4.320 0.004 0.000 0.329 235 A C -0.748 176.840 177.584 0.006 0.000 1.146 235 A CA -0.731 51.318 52.037 0.020 0.000 0.800 235 A CB 0.665 19.664 19.000 -0.001 0.000 1.220 235 A HN 0.539 nan 8.150 nan 0.000 0.472 236 I N 1.656 122.200 120.570 -0.042 0.000 2.619 236 I HA 0.392 4.564 4.170 0.004 0.000 0.292 236 I C -0.698 175.335 176.117 -0.139 0.000 1.100 236 I CA -0.300 60.944 61.300 -0.094 0.000 1.043 236 I CB 2.261 40.208 38.000 -0.088 0.000 1.239 236 I HN 0.568 nan 8.210 nan 0.000 0.420 237 M N 5.754 125.224 119.600 -0.217 0.000 2.190 237 M HA 0.493 4.975 4.480 0.004 0.000 0.312 237 M C -1.094 175.029 176.300 -0.296 0.000 0.990 237 M CA -0.860 54.308 55.300 -0.219 0.000 0.927 237 M CB 2.414 34.880 32.600 -0.223 0.000 1.571 237 M HN 0.202 nan 8.290 nan 0.000 0.427 238 V N 3.009 122.774 119.914 -0.248 0.000 2.370 238 V HA 0.447 4.570 4.120 0.004 0.000 0.283 238 V C -0.294 175.674 176.094 -0.210 0.000 1.023 238 V CA -0.522 61.597 62.300 -0.302 0.000 0.857 238 V CB 1.117 32.813 31.823 -0.211 0.000 0.985 238 V HN 1.002 nan 8.190 nan 0.000 0.443 239 C N 3.660 122.825 119.300 -0.225 0.000 2.719 239 C HA 0.777 5.239 4.460 0.004 0.000 0.327 239 C C -0.026 174.891 174.990 -0.122 0.000 1.238 239 C CA -0.813 58.112 59.018 -0.155 0.000 1.727 239 C CB 1.772 29.417 27.740 -0.159 0.000 2.256 239 C HN 0.944 nan 8.230 nan 0.000 0.489 240 D N -0.036 120.315 120.400 -0.081 0.000 2.595 240 D HA 0.213 4.856 4.640 0.004 0.000 0.268 240 D C 0.664 176.934 176.300 -0.050 0.000 1.181 240 D CA -0.559 53.408 54.000 -0.056 0.000 1.085 240 D CB 0.231 41.011 40.800 -0.034 0.000 1.186 240 D HN 0.722 nan 8.370 nan 0.000 0.621 241 E N -0.626 119.554 120.200 -0.033 0.000 2.028 241 E HA -0.048 4.304 4.350 0.004 0.000 0.190 241 E C -0.896 175.691 176.600 -0.022 0.000 0.984 241 E CA 0.608 56.992 56.400 -0.026 0.000 0.800 241 E CB -0.859 28.831 29.700 -0.016 0.000 0.758 241 E HN 0.264 nan 8.360 nan 0.000 0.448 242 P HA -0.142 nan 4.420 nan 0.000 0.219 242 P C 1.232 178.522 177.300 -0.017 0.000 1.146 242 P CA 1.805 64.898 63.100 -0.013 0.000 0.808 242 P CB -0.040 31.656 31.700 -0.007 0.000 0.779 243 S N -2.116 113.568 115.700 -0.026 0.000 2.561 243 S HA -0.054 4.418 4.470 0.004 0.000 0.225 243 S C 1.557 176.133 174.600 -0.040 0.000 0.977 243 S CA 1.262 59.442 58.200 -0.033 0.000 0.926 243 S CB -1.534 61.639 63.200 -0.045 0.000 0.769 243 S HN 0.257 nan 8.310 nan 0.000 0.533 244 T N -1.504 113.028 114.554 -0.037 0.000 3.069 244 T HA 0.320 4.672 4.350 0.004 0.000 0.252 244 T C 1.548 176.238 174.700 -0.018 0.000 1.053 244 T CA -0.295 61.786 62.100 -0.032 0.000 0.964 244 T CB -0.254 68.595 68.868 -0.031 0.000 1.005 244 T HN 0.103 nan 8.240 nan 0.000 0.532 245 M N 1.580 121.170 119.600 -0.017 0.000 2.346 245 M HA 0.043 4.525 4.480 0.004 0.000 0.263 245 M C 1.589 177.881 176.300 -0.013 0.000 1.064 245 M CA 1.155 56.449 55.300 -0.011 0.000 1.083 245 M CB -0.819 31.776 32.600 -0.008 0.000 1.399 245 M HN 0.298 nan 8.290 nan 0.000 0.435 246 E N 0.188 120.375 120.200 -0.021 0.000 2.479 246 E HA 0.228 4.581 4.350 0.004 0.000 0.193 246 E C 0.656 177.239 176.600 -0.030 0.000 1.049 246 E CA 0.022 56.405 56.400 -0.028 0.000 0.870 246 E CB 0.230 29.904 29.700 -0.042 0.000 0.944 246 E HN 0.459 nan 8.360 nan 0.000 0.492 247 L N 1.030 122.243 121.223 -0.017 0.000 2.439 247 L HA 0.190 4.533 4.340 0.004 0.000 0.261 247 L C 0.795 177.667 176.870 0.002 0.000 1.153 247 L CA -0.295 54.543 54.840 -0.003 0.000 0.808 247 L CB 0.519 42.593 42.059 0.025 0.000 1.126 247 L HN -0.295 nan 8.230 nan 0.000 0.460 248 K N 0.188 120.591 120.400 0.005 0.000 2.237 248 K HA 0.114 4.436 4.320 0.004 0.000 0.270 248 K C 0.960 177.567 176.600 0.012 0.000 1.015 248 K CA -0.526 55.761 56.287 -0.000 0.000 0.949 248 K CB 1.497 33.990 32.500 -0.011 0.000 0.976 248 K HN 0.322 nan 8.250 nan 0.000 0.472 249 V N 3.363 123.280 119.914 0.006 0.000 2.282 249 V HA -0.347 3.776 4.120 0.004 0.000 0.249 249 V C 2.247 178.350 176.094 0.015 0.000 1.057 249 V CA 2.112 64.418 62.300 0.011 0.000 1.032 249 V CB -0.769 31.057 31.823 0.004 0.000 0.645 249 V HN 0.856 nan 8.190 nan 0.000 0.447 250 K N 0.103 120.504 120.400 0.002 0.000 2.063 250 K HA -0.197 4.125 4.320 0.004 0.000 0.208 250 K C 1.991 178.588 176.600 -0.005 0.000 1.048 250 K CA 2.079 58.363 56.287 -0.006 0.000 0.928 250 K CB -0.987 31.497 32.500 -0.027 0.000 0.713 250 K HN 0.449 nan 8.250 nan 0.000 0.442 251 T N 1.951 116.503 114.554 -0.003 0.000 2.708 251 T HA -0.128 4.225 4.350 0.004 0.000 0.266 251 T C 1.777 176.549 174.700 0.121 0.000 1.037 251 T CA 1.341 63.447 62.100 0.011 0.000 1.146 251 T CB -0.255 68.660 68.868 0.079 0.000 0.865 251 T HN 0.123 nan 8.240 nan 0.000 0.435 252 L N 1.148 122.459 121.223 0.148 0.000 2.093 252 L HA 0.102 4.445 4.340 0.004 0.000 0.208 252 L C 2.532 179.475 176.870 0.123 0.000 1.085 252 L CA 1.592 56.542 54.840 0.184 0.000 0.755 252 L CB -0.586 41.533 42.059 0.101 0.000 0.904 252 L HN 0.083 nan 8.230 nan 0.000 0.435 253 R N -1.950 118.589 120.500 0.065 0.000 2.091 253 R HA -0.267 4.075 4.340 0.004 0.000 0.238 253 R C 2.385 178.694 176.300 0.015 0.000 1.136 253 R CA 2.004 58.124 56.100 0.034 0.000 0.959 253 R CB -0.634 29.680 30.300 0.024 0.000 0.856 253 R HN 0.465 nan 8.270 nan 0.000 0.437 254 Y N 0.286 120.500 120.300 -0.144 0.000 2.097 254 Y HA -0.250 4.302 4.550 0.003 0.000 0.282 254 Y C 1.728 177.488 175.900 -0.233 0.000 1.152 254 Y CA 2.015 59.965 58.100 -0.250 0.000 1.136 254 Y CB -0.478 37.721 38.460 -0.434 0.000 0.975 254 Y HN 0.012 nan 8.280 nan 0.000 0.498 255 F N 0.536 120.521 119.950 0.058 0.000 2.216 255 F HA -0.216 4.313 4.527 0.003 0.000 0.300 255 F C 2.335 178.069 175.800 -0.110 0.000 1.085 255 F CA 1.401 59.373 58.000 -0.047 0.000 1.326 255 F CB -0.885 38.119 39.000 0.007 0.000 1.027 255 F HN 0.166 nan 8.300 nan 0.000 0.497 256 N N 0.378 119.126 118.700 0.080 0.000 2.142 256 N HA -0.151 4.592 4.740 0.004 0.000 0.186 256 N C 1.797 177.284 175.510 -0.038 0.000 1.023 256 N CA 1.274 54.334 53.050 0.016 0.000 0.852 256 N CB -0.269 38.227 38.487 0.015 0.000 0.998 256 N HN 0.419 nan 8.380 nan 0.000 0.424 257 E N 0.431 120.576 120.200 -0.092 0.000 2.072 257 E HA -0.136 4.216 4.350 0.004 0.000 0.191 257 E C 1.928 178.444 176.600 -0.140 0.000 0.985 257 E CA 0.510 56.839 56.400 -0.119 0.000 0.801 257 E CB -0.041 29.563 29.700 -0.159 0.000 0.750 257 E HN 0.099 nan 8.360 nan 0.000 0.452 258 L N 1.285 122.379 121.223 -0.216 0.000 2.012 258 L HA -0.186 4.156 4.340 0.004 0.000 0.210 258 L C 1.795 178.634 176.870 -0.053 0.000 1.073 258 L CA 1.731 56.465 54.840 -0.178 0.000 0.748 258 L CB -0.061 41.867 42.059 -0.217 0.000 0.891 258 L HN 0.029 nan 8.230 nan 0.000 0.431 259 E N -0.962 119.226 120.200 -0.021 0.000 2.444 259 E HA 0.174 4.527 4.350 0.004 0.000 0.191 259 E C 1.919 178.526 176.600 0.012 0.000 1.041 259 E CA 0.604 57.007 56.400 0.005 0.000 0.883 259 E CB -0.018 29.663 29.700 -0.032 0.000 1.024 259 E HN 0.427 nan 8.360 nan 0.000 0.470 260 A N 2.031 124.849 122.820 -0.002 0.000 1.859 260 A HA -0.269 4.053 4.320 0.004 0.000 0.218 260 A C 2.037 179.637 177.584 0.028 0.000 1.209 260 A CA 1.596 53.636 52.037 0.006 0.000 0.639 260 A CB -0.240 18.756 19.000 -0.007 0.000 0.835 260 A HN 0.090 nan 8.150 nan 0.000 0.450 261 E N -0.568 119.650 120.200 0.031 0.000 2.047 261 E HA -0.188 4.164 4.350 0.004 0.000 0.191 261 E C 1.834 178.481 176.600 0.079 0.000 0.987 261 E CA 1.427 57.855 56.400 0.045 0.000 0.799 261 E CB -0.767 28.955 29.700 0.037 0.000 0.752 261 E HN 0.765 nan 8.360 nan 0.000 0.449 262 N N 1.174 119.936 118.700 0.104 0.000 2.430 262 N HA -0.138 4.605 4.740 0.004 0.000 0.186 262 N C 1.723 177.398 175.510 0.276 0.000 1.032 262 N CA 0.996 54.157 53.050 0.185 0.000 0.893 262 N CB -0.104 38.514 38.487 0.219 0.000 0.957 262 N HN 0.321 nan 8.380 nan 0.000 0.442 263 I N -4.146 116.533 120.570 0.183 0.000 4.018 263 I HA 0.268 4.441 4.170 0.004 0.000 0.337 263 I C -0.236 175.965 176.117 0.140 0.000 1.327 263 I CA -0.237 61.181 61.300 0.197 0.000 1.100 263 I CB 0.241 38.275 38.000 0.056 0.000 1.025 263 I HN -0.124 nan 8.210 nan 0.000 0.396 264 K N 2.315 122.777 120.400 0.102 0.000 3.001 264 K HA 0.327 4.649 4.320 0.004 0.000 0.257 264 K C 1.457 178.096 176.600 0.065 0.000 1.290 264 K CA 0.028 56.357 56.287 0.070 0.000 1.252 264 K CB 0.669 33.197 32.500 0.047 0.000 1.656 264 K HN 0.446 nan 8.250 nan 0.000 0.351 265 G N 1.244 110.091 108.800 0.079 0.000 2.433 265 G HA2 -0.148 3.815 3.960 0.004 0.000 0.216 265 G HA3 -0.148 3.815 3.960 0.004 0.000 0.216 265 G C 0.523 175.446 174.900 0.039 0.000 1.186 265 G CA 0.288 45.421 45.100 0.055 0.000 0.779 265 G HN 0.468 nan 8.290 nan 0.000 0.543 266 L N 0.000 121.248 121.223 0.042 0.000 2.949 266 L HA 0.000 4.342 4.340 0.004 0.000 0.249 266 L CA 0.000 54.858 54.840 0.031 0.000 0.813 266 L CB 0.000 42.074 42.059 0.026 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502