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 3h7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYREK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG ESKGNKHWII KNSWGENWGM GGYIKMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.635 177.584 0.085 0.000 1.274 1 A CA 0.000 52.083 52.037 0.077 0.000 0.836 1 A CB 0.000 19.059 19.000 0.098 0.000 0.831 2 P HA 0.248 nan 4.420 nan 0.000 0.271 2 P C -0.270 177.101 177.300 0.118 0.000 1.233 2 P CA -0.051 63.083 63.100 0.055 0.000 0.789 2 P CB 0.584 32.276 31.700 -0.014 0.000 0.951 3 D N -0.829 119.598 120.400 0.046 0.000 2.144 3 D HA -0.051 4.589 4.640 0.000 0.000 0.200 3 D C 0.712 177.058 176.300 0.077 0.000 0.978 3 D CA 1.290 55.325 54.000 0.058 0.000 0.833 3 D CB 0.022 40.816 40.800 -0.010 0.000 0.961 3 D HN 0.513 nan 8.370 nan 0.000 0.470 4 S N -0.944 114.690 115.700 -0.110 0.000 2.588 4 S HA 0.645 5.115 4.470 0.000 0.000 0.275 4 S C -0.748 173.506 174.600 -0.578 0.000 1.130 4 S CA -0.960 57.008 58.200 -0.387 0.000 0.855 4 S CB 2.791 65.842 63.200 -0.247 0.000 1.116 4 S HN 0.018 nan 8.310 nan 0.000 0.472 5 V N -0.410 118.984 119.914 -0.866 0.000 3.012 5 V HA 0.825 4.945 4.120 0.000 0.000 0.307 5 V C -2.328 173.449 176.094 -0.530 0.000 1.166 5 V CA -0.518 61.379 62.300 -0.671 0.000 0.974 5 V CB 2.202 33.599 31.823 -0.709 0.000 1.040 5 V HN 1.085 nan 8.190 nan 0.000 0.428 6 D N 3.219 123.338 120.400 -0.467 0.000 2.479 6 D HA 0.371 5.011 4.640 0.000 0.000 0.246 6 D C -0.245 175.862 176.300 -0.322 0.000 1.336 6 D CA -0.217 53.610 54.000 -0.288 0.000 0.967 6 D CB 1.474 42.164 40.800 -0.183 0.000 1.275 6 D HN 0.574 nan 8.370 nan 0.000 0.577 7 Y N 2.194 122.431 120.300 -0.105 0.000 2.439 7 Y HA 0.029 4.579 4.550 0.000 0.000 0.292 7 Y C 2.282 178.164 175.900 -0.030 0.000 1.130 7 Y CA 0.766 58.787 58.100 -0.131 0.000 1.254 7 Y CB 0.152 38.557 38.460 -0.091 0.000 1.000 7 Y HN 0.307 nan 8.280 nan 0.000 0.554 8 R N 0.223 120.786 120.500 0.104 0.000 2.105 8 R HA -0.188 4.152 4.340 0.000 0.000 0.239 8 R C 1.795 178.115 176.300 0.032 0.000 1.135 8 R CA 1.752 57.894 56.100 0.070 0.000 0.967 8 R CB -0.304 29.972 30.300 -0.040 0.000 0.861 8 R HN 0.475 nan 8.270 nan 0.000 0.442 9 E N 0.402 120.581 120.200 -0.034 0.000 2.274 9 E HA -0.121 4.229 4.350 0.000 0.000 0.194 9 E C 1.241 177.831 176.600 -0.017 0.000 0.996 9 E CA 0.793 57.166 56.400 -0.045 0.000 0.840 9 E CB 0.182 29.824 29.700 -0.097 0.000 0.772 9 E HN 0.302 nan 8.360 nan 0.000 0.491 10 K N -0.481 119.915 120.400 -0.008 0.000 2.404 10 K HA 0.111 4.431 4.320 0.000 0.000 0.194 10 K C 0.830 177.597 176.600 0.278 0.000 1.023 10 K CA 0.426 56.750 56.287 0.062 0.000 1.094 10 K CB 0.910 33.325 32.500 -0.142 0.000 0.841 10 K HN 0.163 nan 8.250 nan 0.000 0.523 11 G N 1.258 110.202 108.800 0.241 0.000 2.160 11 G HA2 -0.269 3.691 3.960 0.000 0.000 0.251 11 G HA3 -0.269 3.691 3.960 0.000 0.000 0.251 11 G C 0.128 175.231 174.900 0.338 0.000 1.008 11 G CA 0.009 45.256 45.100 0.245 0.000 0.724 11 G HN 0.305 nan 8.290 nan 0.000 0.514 12 Y N -0.633 119.739 120.300 0.120 0.000 2.466 12 Y HA 0.428 4.978 4.550 0.000 0.000 0.272 12 Y C 1.231 177.183 175.900 0.087 0.000 1.169 12 Y CA -0.331 57.829 58.100 0.100 0.000 1.285 12 Y CB 0.572 39.104 38.460 0.119 0.000 1.078 12 Y HN 0.212 nan 8.280 nan 0.000 0.523 13 V N 0.323 120.388 119.914 0.251 0.000 2.531 13 V HA 0.335 4.455 4.120 0.000 0.000 0.301 13 V C 0.232 176.422 176.094 0.161 0.000 1.034 13 V CA -1.199 61.223 62.300 0.203 0.000 0.865 13 V CB 1.592 33.567 31.823 0.253 0.000 0.995 13 V HN 0.202 nan 8.190 nan 0.000 0.424 14 T N 3.239 117.869 114.554 0.126 0.000 2.788 14 T HA 0.562 4.912 4.350 0.000 0.000 0.280 14 T C -2.452 172.316 174.700 0.114 0.000 0.984 14 T CA -1.634 60.527 62.100 0.101 0.000 0.972 14 T CB 1.124 70.036 68.868 0.074 0.000 1.039 14 T HN 0.466 nan 8.240 nan 0.000 0.530 15 P HA 0.265 nan 4.420 nan 0.000 0.272 15 P C -0.503 176.834 177.300 0.062 0.000 1.240 15 P CA -0.672 62.486 63.100 0.097 0.000 0.791 15 P CB 0.177 31.924 31.700 0.078 0.000 0.978 16 V N 2.664 122.602 119.914 0.041 0.000 2.585 16 V HA 0.035 4.156 4.120 0.000 0.000 0.296 16 V C 0.880 176.946 176.094 -0.047 0.000 1.035 16 V CA 0.431 62.701 62.300 -0.050 0.000 1.084 16 V CB -0.410 31.371 31.823 -0.070 0.000 0.953 16 V HN 0.461 nan 8.190 nan 0.000 0.483 17 K N 3.235 123.569 120.400 -0.110 0.000 2.210 17 K HA 0.447 4.767 4.320 0.000 0.000 0.236 17 K C -0.322 176.109 176.600 -0.281 0.000 1.016 17 K CA -0.934 55.266 56.287 -0.145 0.000 0.913 17 K CB 0.898 33.352 32.500 -0.077 0.000 1.141 17 K HN 0.543 nan 8.250 nan 0.000 0.462 18 N N 1.909 120.438 118.700 -0.284 0.000 2.483 18 N HA 0.027 4.767 4.740 0.000 0.000 0.267 18 N C 0.467 175.754 175.510 -0.372 0.000 0.998 18 N CA -0.068 52.826 53.050 -0.261 0.000 0.918 18 N CB 1.232 39.670 38.487 -0.082 0.000 1.215 18 N HN 0.531 nan 8.380 nan 0.000 0.500 19 Q N 2.494 121.960 119.800 -0.556 0.000 2.369 19 Q HA 0.136 4.476 4.340 0.000 0.000 0.206 19 Q C 0.972 177.024 176.000 0.088 0.000 0.963 19 Q CA 0.716 56.246 55.803 -0.455 0.000 0.894 19 Q CB -0.022 28.457 28.738 -0.432 0.000 0.965 19 Q HN 0.669 nan 8.270 nan 0.000 0.475 20 G N 2.060 110.872 108.800 0.021 0.000 2.569 20 G HA2 -0.444 3.516 3.960 0.000 0.000 0.259 20 G HA3 -0.444 3.516 3.960 0.000 0.000 0.259 20 G C 0.268 175.170 174.900 0.003 0.000 1.263 20 G CA 0.407 45.530 45.100 0.038 0.000 0.928 20 G HN 0.620 nan 8.290 nan 0.000 0.572 21 Q N -0.844 118.959 119.800 0.005 0.000 2.424 21 Q HA 0.221 4.561 4.340 0.000 0.000 0.204 21 Q C 1.701 177.715 176.000 0.024 0.000 0.933 21 Q CA 0.774 56.565 55.803 -0.019 0.000 0.929 21 Q CB -0.029 28.688 28.738 -0.034 0.000 1.037 21 Q HN 1.075 nan 8.270 nan 0.000 0.511 22 c N 1.970 120.611 118.600 0.070 0.000 2.611 22 c HA 0.329 4.899 4.570 0.000 0.000 0.416 22 c C 1.516 175.676 174.090 0.116 0.000 1.366 22 c CA 0.252 56.638 56.329 0.096 0.000 1.761 22 c CB -0.105 42.487 42.510 0.136 0.000 2.619 22 c HN 0.610 nan 8.230 nan 0.000 0.606 23 G N 4.461 113.329 108.800 0.113 0.000 3.401 23 G HA2 0.278 4.238 3.960 0.000 0.000 0.251 23 G HA3 0.278 4.238 3.960 0.000 0.000 0.251 23 G C 0.775 175.775 174.900 0.167 0.000 0.960 23 G CA 0.415 45.599 45.100 0.141 0.000 1.900 23 G HN 1.157 nan 8.290 nan 0.000 0.645 24 S N -1.144 114.600 115.700 0.073 0.000 2.601 24 S HA -0.025 4.445 4.470 0.000 0.000 0.244 24 S C 2.073 176.518 174.600 -0.258 0.000 1.001 24 S CA 0.154 58.210 58.200 -0.240 0.000 0.984 24 S CB -0.845 62.297 63.200 -0.097 0.000 0.842 24 S HN 0.742 nan 8.310 nan 0.000 0.474 25 C N 1.063 120.341 119.300 -0.037 0.000 2.403 25 C HA -0.074 4.386 4.460 0.000 0.000 0.279 25 C C 2.621 177.534 174.990 -0.130 0.000 1.269 25 C CA 0.600 59.580 59.018 -0.064 0.000 1.774 25 C CB -2.036 25.631 27.740 -0.121 0.000 1.993 25 C HN 0.896 nan 8.230 nan 0.000 0.496 26 W N 2.027 123.271 121.300 -0.093 0.000 2.425 26 W HA 0.127 4.787 4.660 0.000 0.000 0.277 26 W C 2.127 178.554 176.519 -0.153 0.000 1.231 26 W CA 1.049 58.300 57.345 -0.157 0.000 1.248 26 W CB -1.269 28.070 29.460 -0.202 0.000 1.117 26 W HN 0.474 nan 8.180 nan 0.000 0.568 27 A N 0.742 122.994 122.820 -0.947 0.000 1.930 27 A HA -0.005 4.315 4.320 0.000 0.000 0.215 27 A C 1.833 179.078 177.584 -0.565 0.000 1.176 27 A CA 1.023 52.492 52.037 -0.946 0.000 0.632 27 A CB -1.288 16.871 19.000 -1.402 0.000 0.819 27 A HN 0.200 nan 8.150 nan 0.000 0.445 28 F N -0.030 119.669 119.950 -0.419 0.000 2.206 28 F HA -0.103 4.425 4.527 0.000 0.000 0.298 28 F C 2.948 178.629 175.800 -0.198 0.000 1.090 28 F CA 1.476 59.295 58.000 -0.301 0.000 1.323 28 F CB -0.245 38.560 39.000 -0.326 0.000 1.028 28 F HN 0.269 nan 8.300 nan 0.000 0.492 29 S N -0.634 115.054 115.700 -0.020 0.000 2.368 29 S HA -0.180 4.290 4.470 0.000 0.000 0.225 29 S C 2.311 176.941 174.600 0.051 0.000 1.030 29 S CA 1.838 60.030 58.200 -0.013 0.000 0.999 29 S CB -0.467 62.705 63.200 -0.048 0.000 0.844 29 S HN 0.294 nan 8.310 nan 0.000 0.459 30 S N 1.058 116.767 115.700 0.015 0.000 2.355 30 S HA -0.097 4.373 4.470 0.000 0.000 0.222 30 S C 2.046 176.769 174.600 0.204 0.000 1.031 30 S CA 1.478 59.746 58.200 0.113 0.000 0.993 30 S CB -0.633 62.531 63.200 -0.060 0.000 0.859 30 S HN 0.693 nan 8.310 nan 0.000 0.453 31 V N 0.794 120.729 119.914 0.035 0.000 2.515 31 V HA 0.060 4.180 4.120 0.000 0.000 0.250 31 V C 2.291 178.417 176.094 0.054 0.000 1.058 31 V CA 1.719 64.033 62.300 0.024 0.000 1.064 31 V CB -1.751 30.015 31.823 -0.094 0.000 0.675 31 V HN 0.414 nan 8.190 nan 0.000 0.461 32 G N 0.420 109.254 108.800 0.057 0.000 2.446 32 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 32 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 32 G C 1.723 176.676 174.900 0.087 0.000 1.168 32 G CA 1.492 46.634 45.100 0.070 0.000 0.771 32 G HN 0.877 nan 8.290 nan 0.000 0.551 33 A N 0.296 123.195 122.820 0.133 0.000 1.930 33 A HA 0.192 4.512 4.320 0.000 0.000 0.217 33 A C 2.442 180.059 177.584 0.054 0.000 1.175 33 A CA 1.159 53.265 52.037 0.115 0.000 0.627 33 A CB -0.345 18.783 19.000 0.213 0.000 0.815 33 A HN 0.346 nan 8.150 nan 0.000 0.443 34 L N -0.714 120.562 121.223 0.089 0.000 2.083 34 L HA -0.191 4.149 4.340 0.000 0.000 0.209 34 L C 2.513 179.394 176.870 0.018 0.000 1.083 34 L CA 1.531 56.395 54.840 0.040 0.000 0.752 34 L CB -0.494 41.621 42.059 0.093 0.000 0.899 34 L HN 0.440 nan 8.230 nan 0.000 0.433 35 E N -0.091 120.127 120.200 0.030 0.000 2.110 35 E HA -0.165 4.185 4.350 0.000 0.000 0.193 35 E C 2.238 178.830 176.600 -0.014 0.000 0.988 35 E CA 1.004 57.411 56.400 0.012 0.000 0.804 35 E CB -0.282 29.436 29.700 0.030 0.000 0.745 35 E HN 0.545 nan 8.360 nan 0.000 0.458 36 G N 0.903 109.705 108.800 0.004 0.000 2.433 36 G HA2 -0.277 3.684 3.960 0.000 0.000 0.216 36 G HA3 -0.277 3.684 3.960 0.000 0.000 0.216 36 G C 1.514 176.376 174.900 -0.063 0.000 1.186 36 G CA 0.449 45.549 45.100 -0.000 0.000 0.779 36 G HN 0.089 nan 8.290 nan 0.000 0.543 37 Q N -0.213 119.558 119.800 -0.049 0.000 2.124 37 Q HA -0.023 4.317 4.340 0.000 0.000 0.202 37 Q C 2.578 178.532 176.000 -0.076 0.000 0.977 37 Q CA 0.706 56.476 55.803 -0.053 0.000 0.850 37 Q CB -0.712 28.005 28.738 -0.036 0.000 0.901 37 Q HN 0.451 nan 8.270 nan 0.000 0.429 38 L N 1.362 122.543 121.223 -0.069 0.000 2.012 38 L HA -0.213 4.127 4.340 0.000 0.000 0.210 38 L C 2.301 179.098 176.870 -0.122 0.000 1.073 38 L CA 2.033 56.831 54.840 -0.069 0.000 0.748 38 L CB -0.566 41.469 42.059 -0.040 0.000 0.891 38 L HN 0.047 nan 8.230 nan 0.000 0.431 39 K N 0.177 120.457 120.400 -0.199 0.000 2.057 39 K HA -0.243 4.077 4.320 0.000 0.000 0.207 39 K C 2.256 178.608 176.600 -0.414 0.000 1.049 39 K CA 1.963 58.056 56.287 -0.324 0.000 0.931 39 K CB -0.394 31.826 32.500 -0.466 0.000 0.714 39 K HN 0.333 nan 8.250 nan 0.000 0.440 40 K N -0.336 119.791 120.400 -0.455 0.000 2.209 40 K HA -0.108 4.212 4.320 0.000 0.000 0.204 40 K C 1.071 177.616 176.600 -0.092 0.000 1.048 40 K CA 1.158 57.291 56.287 -0.256 0.000 0.940 40 K CB 0.165 32.656 32.500 -0.015 0.000 0.729 40 K HN -0.012 nan 8.250 nan 0.000 0.451 41 K N -0.758 119.589 120.400 -0.088 0.000 2.348 41 K HA 0.037 4.357 4.320 0.000 0.000 0.194 41 K C 1.716 178.292 176.600 -0.040 0.000 1.052 41 K CA 1.189 57.451 56.287 -0.042 0.000 1.004 41 K CB 1.044 33.526 32.500 -0.030 0.000 0.873 41 K HN 0.359 nan 8.250 nan 0.000 0.523 42 T N -4.508 110.010 114.554 -0.060 0.000 2.954 42 T HA 0.236 4.586 4.350 0.000 0.000 0.252 42 T C 1.390 176.061 174.700 -0.048 0.000 0.983 42 T CA 0.845 62.919 62.100 -0.043 0.000 0.941 42 T CB 0.695 69.541 68.868 -0.037 0.000 1.141 42 T HN 0.189 nan 8.240 nan 0.000 0.500 43 G N 2.082 110.835 108.800 -0.080 0.000 2.176 43 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 43 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 43 G C -0.115 174.748 174.900 -0.062 0.000 0.979 43 G CA 0.197 45.254 45.100 -0.070 0.000 0.641 43 G HN 0.745 nan 8.290 nan 0.000 0.530 44 K N -0.066 120.297 120.400 -0.061 0.000 2.156 44 K HA 0.676 4.996 4.320 0.000 0.000 0.271 44 K C -0.729 175.838 176.600 -0.054 0.000 0.995 44 K CA -0.889 55.373 56.287 -0.041 0.000 0.890 44 K CB 2.440 34.926 32.500 -0.024 0.000 1.073 44 K HN 0.147 nan 8.250 nan 0.000 0.454 45 L N 4.647 125.852 121.223 -0.030 0.000 2.280 45 L HA 0.464 4.804 4.340 0.000 0.000 0.287 45 L C -1.407 175.465 176.870 0.005 0.000 1.023 45 L CA -0.332 54.498 54.840 -0.017 0.000 0.819 45 L CB 0.639 42.702 42.059 0.006 0.000 1.212 45 L HN 0.620 nan 8.230 nan 0.000 0.420 46 L N 4.661 125.888 121.223 0.007 0.000 2.445 46 L HA 0.475 4.815 4.340 0.000 0.000 0.262 46 L C -0.584 176.300 176.870 0.023 0.000 0.974 46 L CA -0.675 54.175 54.840 0.017 0.000 0.822 46 L CB 2.458 44.524 42.059 0.012 0.000 1.339 46 L HN 0.621 nan 8.230 nan 0.000 0.409 47 N N 3.711 122.428 118.700 0.029 0.000 2.452 47 N HA 0.351 5.091 4.740 0.000 0.000 0.266 47 N C -0.943 174.579 175.510 0.020 0.000 1.175 47 N CA -0.249 52.817 53.050 0.027 0.000 0.945 47 N CB 0.712 39.220 38.487 0.035 0.000 1.063 47 N HN 0.296 nan 8.380 nan 0.000 0.472 48 L N 1.075 122.302 121.223 0.005 0.000 2.375 48 L HA 0.393 4.733 4.340 0.000 0.000 0.268 48 L C 0.634 177.476 176.870 -0.047 0.000 1.058 48 L CA -0.865 53.976 54.840 0.002 0.000 0.803 48 L CB 1.280 43.346 42.059 0.012 0.000 1.212 48 L HN 0.488 nan 8.230 nan 0.000 0.451 49 S N 1.012 116.683 115.700 -0.050 0.000 2.422 49 S HA 0.340 4.810 4.470 0.000 0.000 0.298 49 S C -1.767 172.674 174.600 -0.264 0.000 1.118 49 S CA -1.229 56.898 58.200 -0.122 0.000 1.083 49 S CB 1.242 64.409 63.200 -0.054 0.000 0.971 49 S HN 0.427 nan 8.310 nan 0.000 0.478 50 P HA -0.095 nan 4.420 nan 0.000 0.225 50 P C 1.266 178.300 177.300 -0.444 0.000 1.156 50 P CA 0.769 63.500 63.100 -0.615 0.000 0.787 50 P CB 0.251 31.174 31.700 -1.295 0.000 0.802 51 Q N 1.149 120.780 119.800 -0.281 0.000 2.084 51 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 51 Q C 2.220 177.843 176.000 -0.628 0.000 0.978 51 Q CA 1.834 57.460 55.803 -0.295 0.000 0.844 51 Q CB -1.224 27.425 28.738 -0.148 0.000 0.898 51 Q HN 0.257 nan 8.270 nan 0.000 0.426 52 N N -1.136 116.992 118.700 -0.953 0.000 2.094 52 N HA -0.196 4.544 4.740 0.000 0.000 0.191 52 N C 1.550 176.832 175.510 -0.379 0.000 1.023 52 N CA 1.342 53.878 53.050 -0.857 0.000 0.857 52 N CB -0.081 38.168 38.487 -0.397 0.000 1.013 52 N HN 0.289 nan 8.380 nan 0.000 0.426 53 L N 0.049 121.089 121.223 -0.306 0.000 2.072 53 L HA -0.086 4.254 4.340 0.000 0.000 0.205 53 L C 2.400 179.214 176.870 -0.092 0.000 1.079 53 L CA 0.526 55.241 54.840 -0.208 0.000 0.752 53 L CB -0.483 41.480 42.059 -0.160 0.000 0.906 53 L HN 0.088 nan 8.230 nan 0.000 0.436 54 V N 0.311 120.104 119.914 -0.203 0.000 2.282 54 V HA -0.323 3.797 4.120 0.000 0.000 0.249 54 V C 2.039 178.142 176.094 0.015 0.000 1.057 54 V CA 2.140 64.416 62.300 -0.039 0.000 1.032 54 V CB -0.489 31.262 31.823 -0.120 0.000 0.645 54 V HN 0.468 nan 8.190 nan 0.000 0.447 55 D N -1.241 119.119 120.400 -0.066 0.000 2.249 55 D HA -0.052 4.588 4.640 0.000 0.000 0.205 55 D C 1.869 178.141 176.300 -0.046 0.000 0.962 55 D CA 1.367 55.361 54.000 -0.010 0.000 0.860 55 D CB -0.113 40.734 40.800 0.079 0.000 0.955 55 D HN 0.514 nan 8.370 nan 0.000 0.505 56 c N 0.054 118.551 118.600 -0.171 0.000 2.935 56 c HA 0.220 4.790 4.570 0.000 0.000 0.308 56 c C 1.081 174.856 174.090 -0.525 0.000 1.263 56 c CA -0.457 55.697 56.329 -0.291 0.000 1.738 56 c CB 0.341 42.674 42.510 -0.295 0.000 2.237 56 c HN -0.041 nan 8.230 nan 0.000 0.600 57 V N 3.611 123.207 119.914 -0.530 0.000 2.341 57 V HA 0.077 4.197 4.120 0.000 0.000 0.248 57 V C 1.446 177.413 176.094 -0.212 0.000 1.107 57 V CA 0.915 62.954 62.300 -0.435 0.000 1.069 57 V CB -0.017 31.653 31.823 -0.255 0.000 1.177 57 V HN 0.688 nan 8.190 nan 0.000 0.492 58 S N 2.004 117.618 115.700 -0.144 0.000 2.527 58 S HA -0.063 4.407 4.470 0.000 0.000 0.222 58 S C 1.476 176.020 174.600 -0.094 0.000 0.985 58 S CA 0.662 58.809 58.200 -0.089 0.000 0.921 58 S CB -0.079 63.095 63.200 -0.042 0.000 0.772 58 S HN 0.768 nan 8.310 nan 0.000 0.529 59 E N 1.142 121.276 120.200 -0.110 0.000 2.347 59 E HA 0.001 4.351 4.350 0.000 0.000 0.196 59 E C 0.057 176.549 176.600 -0.180 0.000 1.008 59 E CA 0.221 56.550 56.400 -0.118 0.000 0.852 59 E CB 0.138 29.775 29.700 -0.105 0.000 0.783 59 E HN 0.487 nan 8.360 nan 0.000 0.505 60 N N 0.015 118.552 118.700 -0.272 0.000 2.643 60 N HA 0.055 4.795 4.740 0.000 0.000 0.305 60 N C -0.473 174.893 175.510 -0.241 0.000 1.283 60 N CA -0.232 52.572 53.050 -0.411 0.000 0.946 60 N CB 0.802 38.747 38.487 -0.903 0.000 1.149 60 N HN -0.097 nan 8.380 nan 0.000 0.600 61 D N -0.939 119.328 120.400 -0.222 0.000 2.788 61 D HA 0.321 4.961 4.640 0.000 0.000 0.289 61 D C 0.856 177.183 176.300 0.044 0.000 1.340 61 D CA -0.018 53.938 54.000 -0.073 0.000 0.831 61 D CB -0.374 40.382 40.800 -0.074 0.000 1.103 61 D HN 0.720 nan 8.370 nan 0.000 0.476 62 G N 0.232 109.122 108.800 0.150 0.000 2.629 62 G HA2 -0.421 3.539 3.960 0.000 0.000 0.313 62 G HA3 -0.421 3.539 3.960 0.000 0.000 0.313 62 G C 1.460 176.539 174.900 0.298 0.000 1.217 62 G CA 0.415 45.660 45.100 0.242 0.000 0.994 62 G HN 0.426 nan 8.290 nan 0.000 0.549 63 c N 1.990 120.686 118.600 0.159 0.000 2.522 63 c HA 0.405 4.976 4.570 0.000 0.000 0.271 63 c C 2.673 176.841 174.090 0.130 0.000 1.425 63 c CA 1.011 57.423 56.329 0.138 0.000 1.751 63 c CB -1.168 41.386 42.510 0.073 0.000 1.775 63 c HN 1.080 nan 8.230 nan 0.000 0.557 64 G N -0.313 108.553 108.800 0.110 0.000 3.141 64 G HA2 0.475 4.435 3.960 0.000 0.000 0.218 64 G HA3 0.475 4.435 3.960 0.000 0.000 0.218 64 G C 0.674 175.603 174.900 0.049 0.000 1.170 64 G CA 0.839 45.975 45.100 0.061 0.000 0.769 64 G HN 0.845 nan 8.290 nan 0.000 0.546 65 G N -2.142 106.745 108.800 0.146 0.000 2.479 65 G HA2 0.510 4.470 3.960 0.000 0.000 0.686 65 G HA3 0.510 4.470 3.960 0.000 0.000 0.686 65 G C -0.104 174.562 174.900 -0.389 0.000 1.295 65 G CA -0.316 44.822 45.100 0.063 0.000 0.922 65 G HN 1.648 nan 8.290 nan 0.000 0.582 66 G N -1.848 106.432 108.800 -0.867 0.000 2.320 66 G HA2 0.694 4.654 3.960 0.000 0.000 0.296 66 G HA3 0.694 4.654 3.960 0.000 0.000 0.296 66 G C -1.793 172.396 174.900 -1.186 0.000 1.306 66 G CA -0.311 43.913 45.100 -1.461 0.000 0.836 66 G HN 1.285 nan 8.290 nan 0.000 0.517 67 Y N -0.528 119.344 120.300 -0.714 0.000 2.485 67 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 67 Y C 1.508 177.188 175.900 -0.367 0.000 0.998 67 Y CA -0.941 56.926 58.100 -0.388 0.000 1.059 67 Y CB 2.240 40.511 38.460 -0.317 0.000 1.234 67 Y HN 0.418 nan 8.280 nan 0.000 0.461 68 M N -0.028 119.488 119.600 -0.141 0.000 2.175 68 M HA -0.134 4.346 4.480 0.000 0.000 0.264 68 M C 2.102 177.914 176.300 -0.814 0.000 1.063 68 M CA 2.083 57.120 55.300 -0.439 0.000 1.119 68 M CB -0.831 31.547 32.600 -0.370 0.000 1.377 68 M HN 0.882 nan 8.290 nan 0.000 0.415 69 T N -1.199 113.035 114.554 -0.533 0.000 2.684 69 T HA -0.148 4.203 4.350 0.000 0.000 0.267 69 T C 1.789 176.166 174.700 -0.539 0.000 1.036 69 T CA 1.744 63.434 62.100 -0.683 0.000 1.148 69 T CB -0.748 67.697 68.868 -0.704 0.000 0.863 69 T HN 0.258 nan 8.240 nan 0.000 0.436 70 N N 2.595 121.080 118.700 -0.359 0.000 2.094 70 N HA 0.001 4.741 4.740 0.000 0.000 0.191 70 N C 2.220 177.627 175.510 -0.171 0.000 1.023 70 N CA 1.611 54.518 53.050 -0.239 0.000 0.857 70 N CB -0.953 37.392 38.487 -0.237 0.000 1.013 70 N HN 0.663 nan 8.380 nan 0.000 0.426 71 A N 0.506 123.187 122.820 -0.232 0.000 1.902 71 A HA -0.078 4.243 4.320 0.000 0.000 0.217 71 A C 1.829 179.439 177.584 0.045 0.000 1.181 71 A CA 1.031 53.035 52.037 -0.057 0.000 0.623 71 A CB -0.786 18.193 19.000 -0.035 0.000 0.818 71 A HN 0.164 nan 8.150 nan 0.000 0.443 72 F N 0.217 120.171 119.950 0.007 0.000 2.171 72 F HA -0.140 4.388 4.527 0.000 0.000 0.300 72 F C 2.613 178.427 175.800 0.023 0.000 1.090 72 F CA 1.217 59.224 58.000 0.012 0.000 1.293 72 F CB -1.127 37.865 39.000 -0.013 0.000 1.013 72 F HN 0.309 nan 8.300 nan 0.000 0.486 73 Q N -1.149 118.734 119.800 0.138 0.000 2.079 73 Q HA -0.238 4.102 4.340 0.000 0.000 0.200 73 Q C 2.129 178.181 176.000 0.087 0.000 0.974 73 Q CA 1.777 57.647 55.803 0.112 0.000 0.840 73 Q CB -0.621 28.149 28.738 0.055 0.000 0.898 73 Q HN 0.533 nan 8.270 nan 0.000 0.430 74 Y N 0.904 121.200 120.300 -0.007 0.000 2.097 74 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 74 Y C 2.004 177.891 175.900 -0.021 0.000 1.152 74 Y CA 1.562 59.647 58.100 -0.024 0.000 1.136 74 Y CB -0.478 37.962 38.460 -0.033 0.000 0.975 74 Y HN -0.147 nan 8.280 nan 0.000 0.498 75 V N 1.280 121.078 119.914 -0.193 0.000 2.392 75 V HA -0.353 3.767 4.120 0.000 0.000 0.249 75 V C 2.483 178.439 176.094 -0.229 0.000 1.059 75 V CA 2.294 64.421 62.300 -0.289 0.000 1.051 75 V CB -0.955 30.875 31.823 0.012 0.000 0.658 75 V HN 0.570 nan 8.190 nan 0.000 0.455 76 Q N 0.386 120.129 119.800 -0.095 0.000 2.020 76 Q HA -0.266 4.074 4.340 0.000 0.000 0.202 76 Q C 2.456 178.388 176.000 -0.113 0.000 0.982 76 Q CA 2.103 57.868 55.803 -0.063 0.000 0.838 76 Q CB -0.175 28.571 28.738 0.013 0.000 0.899 76 Q HN 0.604 nan 8.270 nan 0.000 0.423 77 K N 0.111 120.433 120.400 -0.129 0.000 2.063 77 K HA -0.208 4.112 4.320 0.000 0.000 0.208 77 K C 1.744 178.224 176.600 -0.200 0.000 1.048 77 K CA 1.692 57.904 56.287 -0.125 0.000 0.928 77 K CB -0.136 32.316 32.500 -0.080 0.000 0.713 77 K HN 0.148 nan 8.250 nan 0.000 0.442 78 N N 0.485 118.945 118.700 -0.401 0.000 2.512 78 N HA -0.071 4.669 4.740 0.000 0.000 0.183 78 N C -0.454 174.865 175.510 -0.318 0.000 1.073 78 N CA 0.582 53.342 53.050 -0.484 0.000 0.911 78 N CB 0.153 38.011 38.487 -1.049 0.000 0.964 78 N HN 0.161 nan 8.380 nan 0.000 0.447 79 R N -2.246 118.119 120.500 -0.225 0.000 3.776 79 R HA -0.133 4.208 4.340 0.000 0.000 0.312 79 R C -0.016 176.244 176.300 -0.066 0.000 1.181 79 R CA 0.451 56.488 56.100 -0.106 0.000 0.836 79 R CB -2.073 28.199 30.300 -0.046 0.000 1.324 79 R HN 0.391 nan 8.270 nan 0.000 0.501 80 G N -0.370 108.347 108.800 -0.138 0.000 2.339 80 G HA2 0.417 4.377 3.960 0.000 0.000 0.302 80 G HA3 0.417 4.377 3.960 0.000 0.000 0.302 80 G C -1.627 173.247 174.900 -0.043 0.000 1.425 80 G CA -0.455 44.638 45.100 -0.012 0.000 0.899 80 G HN 0.105 nan 8.290 nan 0.000 0.619 81 I N 0.162 120.814 120.570 0.136 0.000 2.686 81 I HA 0.470 4.640 4.170 0.000 0.000 0.295 81 I C -1.021 175.277 176.117 0.301 0.000 1.114 81 I CA -0.991 60.445 61.300 0.226 0.000 1.038 81 I CB 2.026 40.112 38.000 0.144 0.000 1.238 81 I HN 0.492 nan 8.210 nan 0.000 0.420 82 D N 4.180 124.806 120.400 0.377 0.000 2.360 82 D HA 0.206 4.846 4.640 0.000 0.000 0.242 82 D C -0.040 176.348 176.300 0.147 0.000 1.184 82 D CA 0.171 54.319 54.000 0.247 0.000 0.930 82 D CB 1.366 42.355 40.800 0.314 0.000 1.161 82 D HN 0.582 nan 8.370 nan 0.000 0.447 83 S N 0.028 115.793 115.700 0.109 0.000 2.632 83 S HA 0.078 4.548 4.470 0.000 0.000 0.267 83 S C 1.106 175.759 174.600 0.089 0.000 1.276 83 S CA -0.567 57.678 58.200 0.076 0.000 0.998 83 S CB 1.662 64.897 63.200 0.057 0.000 0.953 83 S HN 0.427 nan 8.310 nan 0.000 0.547 84 E N 0.830 121.068 120.200 0.062 0.000 2.118 84 E HA -0.191 4.160 4.350 0.000 0.000 0.195 84 E C 1.115 177.770 176.600 0.092 0.000 0.992 84 E CA 1.893 58.336 56.400 0.072 0.000 0.804 84 E CB -0.440 29.290 29.700 0.050 0.000 0.741 84 E HN 0.707 nan 8.360 nan 0.000 0.458 85 D N -0.294 120.149 120.400 0.072 0.000 2.117 85 D HA -0.100 4.540 4.640 0.000 0.000 0.197 85 D C 1.569 177.907 176.300 0.063 0.000 0.987 85 D CA 1.642 55.678 54.000 0.060 0.000 0.829 85 D CB -0.342 40.483 40.800 0.042 0.000 0.961 85 D HN 0.344 nan 8.370 nan 0.000 0.460 86 A N -1.119 121.745 122.820 0.073 0.000 2.206 86 A HA -0.070 4.251 4.320 0.000 0.000 0.211 86 A C 0.178 177.826 177.584 0.107 0.000 1.158 86 A CA 0.433 52.504 52.037 0.057 0.000 0.761 86 A CB -0.005 19.017 19.000 0.037 0.000 0.801 86 A HN 0.240 nan 8.150 nan 0.000 0.473 87 Y N -0.500 119.809 120.300 0.016 0.000 2.555 87 Y HA 0.329 4.879 4.550 0.000 0.000 0.307 87 Y C -3.215 172.706 175.900 0.034 0.000 1.138 87 Y CA -3.251 54.864 58.100 0.024 0.000 1.335 87 Y CB 0.784 39.271 38.460 0.045 0.000 1.115 87 Y HN 0.023 nan 8.280 nan 0.000 0.565 88 P HA 0.089 nan 4.420 nan 0.000 0.275 88 P C -0.789 176.631 177.300 0.199 0.000 1.227 88 P CA 0.133 63.347 63.100 0.191 0.000 0.781 88 P CB 0.541 32.315 31.700 0.123 0.000 0.906 89 Y N 3.502 123.829 120.300 0.045 0.000 2.544 89 Y HA 0.172 4.723 4.550 0.000 0.000 0.330 89 Y C 1.191 177.122 175.900 0.051 0.000 1.136 89 Y CA 0.286 58.399 58.100 0.021 0.000 1.417 89 Y CB 0.434 38.914 38.460 0.033 0.000 1.229 89 Y HN 0.206 nan 8.280 nan 0.000 0.532 90 V N 2.347 121.951 119.914 -0.517 0.000 3.556 90 V HA 0.388 4.508 4.120 0.000 0.000 0.287 90 V C 1.122 176.873 176.094 -0.572 0.000 1.422 90 V CA 0.336 62.409 62.300 -0.378 0.000 1.038 90 V CB 0.033 31.753 31.823 -0.172 0.000 0.850 90 V HN 1.266 nan 8.190 nan 0.000 0.437 91 G N 1.082 109.141 108.800 -1.234 0.000 2.160 91 G HA2 -0.264 3.696 3.960 0.000 0.000 0.251 91 G HA3 -0.264 3.696 3.960 0.000 0.000 0.251 91 G C 0.005 174.735 174.900 -0.283 0.000 1.008 91 G CA 0.888 45.536 45.100 -0.752 0.000 0.724 91 G HN 1.290 nan 8.290 nan 0.000 0.514 92 Q N -1.111 118.536 119.800 -0.254 0.000 2.482 92 Q HA 0.588 4.928 4.340 0.000 0.000 0.286 92 Q C -0.809 175.143 176.000 -0.081 0.000 1.007 92 Q CA -1.067 54.669 55.803 -0.112 0.000 0.801 92 Q CB 1.238 29.928 28.738 -0.079 0.000 1.455 92 Q HN 0.327 nan 8.270 nan 0.000 0.398 93 E N 1.327 121.509 120.200 -0.031 0.000 2.384 93 E HA 0.118 4.468 4.350 0.000 0.000 0.266 93 E C -0.773 175.826 176.600 -0.001 0.000 1.012 93 E CA 0.423 56.819 56.400 -0.007 0.000 0.901 93 E CB 0.661 30.369 29.700 0.012 0.000 0.967 93 E HN 0.439 nan 8.360 nan 0.000 0.435 94 E N 1.157 121.368 120.200 0.019 0.000 2.423 94 E HA 0.354 4.704 4.350 0.000 0.000 0.269 94 E C -0.925 175.706 176.600 0.051 0.000 0.948 94 E CA -0.894 55.527 56.400 0.034 0.000 0.802 94 E CB 1.378 31.110 29.700 0.053 0.000 1.339 94 E HN 0.254 nan 8.360 nan 0.000 0.445 95 S N 0.280 116.008 115.700 0.047 0.000 2.576 95 S HA -0.005 4.465 4.470 0.000 0.000 0.272 95 S C 0.029 174.688 174.600 0.098 0.000 1.352 95 S CA -0.658 57.575 58.200 0.054 0.000 1.021 95 S CB 0.565 63.788 63.200 0.037 0.000 0.887 95 S HN 0.574 nan 8.310 nan 0.000 0.542 96 c N 3.174 121.837 118.600 0.106 0.000 2.648 96 c HA 0.260 4.830 4.570 0.000 0.000 0.415 96 c C 0.836 175.027 174.090 0.168 0.000 1.366 96 c CA 0.018 56.452 56.329 0.175 0.000 1.756 96 c CB -1.693 40.908 42.510 0.151 0.000 2.549 96 c HN 0.830 nan 8.230 nan 0.000 0.597 97 M N 6.095 125.823 119.600 0.213 0.000 2.875 97 M HA 0.140 4.620 4.480 0.000 0.000 0.403 97 M C -0.403 175.884 176.300 -0.021 0.000 1.304 97 M CA -0.369 54.919 55.300 -0.020 0.000 0.854 97 M CB 0.068 32.515 32.600 -0.255 0.000 1.415 97 M HN 0.788 nan 8.290 nan 0.000 0.505 98 Y N 2.200 122.626 120.300 0.211 0.000 2.810 98 Y HA 0.043 4.593 4.550 0.000 0.000 0.332 98 Y C -0.103 175.854 175.900 0.094 0.000 1.243 98 Y CA 0.760 59.015 58.100 0.258 0.000 1.537 98 Y CB 0.325 38.960 38.460 0.292 0.000 1.265 98 Y HN 0.240 nan 8.280 nan 0.000 0.572 99 N N 8.374 126.665 118.700 -0.682 0.000 2.491 99 N HA 0.317 5.057 4.740 0.000 0.000 0.274 99 N C -2.283 172.744 175.510 -0.805 0.000 1.023 99 N CA -2.482 50.230 53.050 -0.563 0.000 0.902 99 N CB 1.933 40.245 38.487 -0.291 0.000 1.267 99 N HN 0.340 nan 8.380 nan 0.000 0.503 100 P HA -0.092 nan 4.420 nan 0.000 0.219 100 P C 0.912 178.117 177.300 -0.159 0.000 1.146 100 P CA 1.168 64.081 63.100 -0.310 0.000 0.808 100 P CB 0.263 31.952 31.700 -0.019 0.000 0.779 101 T N -0.409 114.053 114.554 -0.152 0.000 2.849 101 T HA -0.071 4.279 4.350 0.000 0.000 0.270 101 T C 1.805 176.461 174.700 -0.074 0.000 1.066 101 T CA 1.736 63.784 62.100 -0.086 0.000 1.130 101 T CB -0.798 68.025 68.868 -0.076 0.000 0.864 101 T HN 0.254 nan 8.240 nan 0.000 0.481 102 G N 0.853 109.586 108.800 -0.111 0.000 3.371 102 G HA2 0.138 4.099 3.960 0.000 0.000 0.248 102 G HA3 0.138 4.099 3.960 0.000 0.000 0.248 102 G C 0.246 175.145 174.900 -0.003 0.000 1.161 102 G CA -0.459 44.610 45.100 -0.052 0.000 0.796 102 G HN 0.346 nan 8.290 nan 0.000 0.539 103 K N 0.682 121.084 120.400 0.003 0.000 2.412 103 K HA 0.384 4.704 4.320 0.000 0.000 0.281 103 K C 0.801 177.444 176.600 0.073 0.000 1.027 103 K CA 0.281 56.622 56.287 0.091 0.000 0.989 103 K CB 0.899 33.471 32.500 0.120 0.000 0.935 103 K HN 0.019 nan 8.250 nan 0.000 0.475 104 A N 3.290 126.161 122.820 0.086 0.000 2.390 104 A HA 0.410 4.730 4.320 0.000 0.000 0.225 104 A C -0.151 177.461 177.584 0.047 0.000 1.232 104 A CA 0.457 52.527 52.037 0.056 0.000 0.964 104 A CB 0.585 19.616 19.000 0.050 0.000 1.064 104 A HN 0.718 nan 8.150 nan 0.000 0.525 105 A N -0.256 122.600 122.820 0.060 0.000 2.609 105 A HA 0.714 5.034 4.320 0.000 0.000 0.291 105 A C -0.995 176.613 177.584 0.040 0.000 1.096 105 A CA -0.664 51.398 52.037 0.040 0.000 0.684 105 A CB 1.076 20.097 19.000 0.035 0.000 1.282 105 A HN 0.153 nan 8.150 nan 0.000 0.412 106 K N -0.800 119.613 120.400 0.021 0.000 2.378 106 K HA 0.786 5.107 4.320 0.000 0.000 0.244 106 K C -1.291 175.310 176.600 0.001 0.000 1.039 106 K CA -0.662 55.629 56.287 0.007 0.000 0.863 106 K CB 2.139 34.641 32.500 0.003 0.000 1.326 106 K HN 0.817 nan 8.250 nan 0.000 0.460 107 C N 0.888 120.184 119.300 -0.006 0.000 2.811 107 C HA 0.413 4.873 4.460 0.000 0.000 0.352 107 C C -0.454 174.533 174.990 -0.004 0.000 1.098 107 C CA -0.624 58.392 59.018 -0.003 0.000 1.295 107 C CB 0.828 28.585 27.740 0.028 0.000 1.758 107 C HN 0.988 nan 8.230 nan 0.000 0.488 108 R N 3.897 124.392 120.500 -0.009 0.000 2.586 108 R HA 0.590 4.931 4.340 0.000 0.000 0.336 108 R C 0.745 177.039 176.300 -0.010 0.000 1.060 108 R CA 0.366 56.460 56.100 -0.010 0.000 1.079 108 R CB 0.404 30.694 30.300 -0.016 0.000 1.317 108 R HN 1.262 nan 8.270 nan 0.000 0.568 109 G N 1.063 109.874 108.800 0.018 0.000 2.278 109 G HA2 0.048 4.008 3.960 0.000 0.000 0.265 109 G HA3 0.048 4.008 3.960 0.000 0.000 0.265 109 G C -1.816 173.126 174.900 0.071 0.000 1.329 109 G CA -0.518 44.604 45.100 0.037 0.000 1.017 109 G HN 0.275 nan 8.290 nan 0.000 0.472 110 Y N -1.620 118.600 120.300 -0.133 0.000 2.713 110 Y HA 0.882 5.432 4.550 0.000 0.000 0.335 110 Y C -1.000 174.706 175.900 -0.322 0.000 1.222 110 Y CA -1.540 56.412 58.100 -0.247 0.000 1.061 110 Y CB 1.006 39.460 38.460 -0.010 0.000 1.314 110 Y HN 0.733 nan 8.280 nan 0.000 0.453 111 R N 1.576 121.730 120.500 -0.576 0.000 2.673 111 R HA 0.380 4.720 4.340 0.000 0.000 0.281 111 R C -1.362 174.747 176.300 -0.318 0.000 0.991 111 R CA -0.915 54.820 56.100 -0.609 0.000 0.896 111 R CB 2.763 32.576 30.300 -0.813 0.000 1.201 111 R HN 0.890 nan 8.270 nan 0.000 0.457 112 E N 2.555 122.692 120.200 -0.104 0.000 2.242 112 E HA 0.324 4.674 4.350 0.000 0.000 0.275 112 E C 0.114 176.740 176.600 0.043 0.000 1.002 112 E CA -0.851 55.571 56.400 0.036 0.000 0.841 112 E CB 1.585 31.334 29.700 0.081 0.000 1.109 112 E HN 0.231 nan 8.360 nan 0.000 0.394 113 I N 3.030 123.656 120.570 0.094 0.000 2.441 113 I HA 0.152 4.322 4.170 0.000 0.000 0.287 113 I C -2.038 174.116 176.117 0.063 0.000 1.049 113 I CA -2.757 58.605 61.300 0.103 0.000 1.381 113 I CB -0.227 37.837 38.000 0.107 0.000 1.409 113 I HN 0.145 nan 8.210 nan 0.000 0.523 114 P HA -0.027 nan 4.420 nan 0.000 0.260 114 P C 0.134 177.456 177.300 0.037 0.000 1.172 114 P CA 0.082 63.206 63.100 0.039 0.000 0.760 114 P CB 0.279 32.002 31.700 0.039 0.000 0.773 115 E N 2.521 122.738 120.200 0.029 0.000 2.652 115 E HA 0.025 4.375 4.350 0.000 0.000 0.255 115 E C 1.315 177.933 176.600 0.031 0.000 0.952 115 E CA 1.081 57.497 56.400 0.026 0.000 0.947 115 E CB -0.404 29.307 29.700 0.019 0.000 0.912 115 E HN 0.786 nan 8.360 nan 0.000 0.489 116 G N 4.134 112.953 108.800 0.033 0.000 2.212 116 G HA2 -0.326 3.634 3.960 0.000 0.000 0.266 116 G HA3 -0.326 3.634 3.960 0.000 0.000 0.266 116 G C 0.319 175.252 174.900 0.056 0.000 0.978 116 G CA 0.350 45.475 45.100 0.043 0.000 0.632 116 G HN 0.615 nan 8.290 nan 0.000 0.537 117 N N 1.167 119.899 118.700 0.054 0.000 2.439 117 N HA 0.302 5.042 4.740 0.000 0.000 0.243 117 N C 1.195 176.760 175.510 0.091 0.000 1.088 117 N CA 0.101 53.190 53.050 0.066 0.000 0.940 117 N CB 0.466 38.987 38.487 0.056 0.000 1.180 117 N HN 0.555 nan 8.380 nan 0.000 0.505 118 E N 1.987 122.267 120.200 0.134 0.000 2.274 118 E HA -0.131 4.219 4.350 0.000 0.000 0.194 118 E C 1.279 178.027 176.600 0.246 0.000 0.996 118 E CA 0.621 57.170 56.400 0.249 0.000 0.840 118 E CB 0.402 30.305 29.700 0.339 0.000 0.772 118 E HN 0.561 nan 8.360 nan 0.000 0.491 119 K N 0.758 121.233 120.400 0.126 0.000 2.076 119 K HA -0.028 4.292 4.320 0.000 0.000 0.204 119 K C 2.079 178.725 176.600 0.076 0.000 1.051 119 K CA 0.948 57.277 56.287 0.070 0.000 0.949 119 K CB 0.004 32.524 32.500 0.034 0.000 0.726 119 K HN 0.039 nan 8.250 nan 0.000 0.443 120 A N 1.496 124.364 122.820 0.080 0.000 1.902 120 A HA -0.136 4.184 4.320 0.000 0.000 0.217 120 A C 2.032 179.673 177.584 0.096 0.000 1.181 120 A CA 1.217 53.302 52.037 0.080 0.000 0.623 120 A CB -0.640 18.406 19.000 0.075 0.000 0.818 120 A HN 0.379 nan 8.150 nan 0.000 0.443 121 L N 0.310 121.594 121.223 0.102 0.000 1.989 121 L HA -0.196 4.144 4.340 0.000 0.000 0.211 121 L C 2.329 179.302 176.870 0.171 0.000 1.071 121 L CA 2.746 57.627 54.840 0.068 0.000 0.749 121 L CB -0.691 41.309 42.059 -0.099 0.000 0.890 121 L HN 0.500 nan 8.230 nan 0.000 0.431 122 K N -0.695 119.890 120.400 0.309 0.000 2.044 122 K HA -0.226 4.094 4.320 0.000 0.000 0.210 122 K C 2.258 178.900 176.600 0.071 0.000 1.049 122 K CA 1.794 58.154 56.287 0.121 0.000 0.927 122 K CB -0.157 32.198 32.500 -0.243 0.000 0.713 122 K HN 0.344 nan 8.250 nan 0.000 0.443 123 R N -0.185 120.352 120.500 0.061 0.000 2.092 123 R HA -0.080 4.261 4.340 0.000 0.000 0.231 123 R C 2.407 178.747 176.300 0.066 0.000 1.119 123 R CA 1.047 57.187 56.100 0.065 0.000 0.970 123 R CB -0.286 30.043 30.300 0.048 0.000 0.864 123 R HN 0.275 nan 8.270 nan 0.000 0.440 124 A N 0.769 123.621 122.820 0.054 0.000 1.902 124 A HA -0.106 4.214 4.320 0.000 0.000 0.217 124 A C 2.353 179.897 177.584 -0.066 0.000 1.181 124 A CA 1.289 53.294 52.037 -0.052 0.000 0.623 124 A CB -0.517 18.478 19.000 -0.009 0.000 0.818 124 A HN 0.101 nan 8.150 nan 0.000 0.443 125 V N -0.114 119.862 119.914 0.104 0.000 2.343 125 V HA -0.253 3.867 4.120 0.000 0.000 0.247 125 V C 3.053 179.349 176.094 0.337 0.000 1.051 125 V CA 1.966 64.409 62.300 0.240 0.000 1.036 125 V CB -1.212 30.892 31.823 0.467 0.000 0.654 125 V HN 0.623 nan 8.190 nan 0.000 0.451 126 A N -0.174 122.845 122.820 0.332 0.000 1.877 126 A HA -0.210 4.110 4.320 0.000 0.000 0.216 126 A C 2.323 180.007 177.584 0.167 0.000 1.186 126 A CA 1.969 54.170 52.037 0.273 0.000 0.620 126 A CB -0.422 18.726 19.000 0.247 0.000 0.822 126 A HN 0.441 nan 8.150 nan 0.000 0.443 127 R N -0.940 119.610 120.500 0.083 0.000 2.062 127 R HA 0.066 4.407 4.340 0.000 0.000 0.226 127 R C 2.007 178.294 176.300 -0.021 0.000 1.125 127 R CA 1.549 57.665 56.100 0.026 0.000 0.966 127 R CB -0.714 29.583 30.300 -0.006 0.000 0.861 127 R HN 0.380 nan 8.270 nan 0.000 0.433 128 V N -1.444 118.384 119.914 -0.143 0.000 2.492 128 V HA 0.381 4.502 4.120 0.000 0.000 0.241 128 V C 1.160 177.113 176.094 -0.236 0.000 1.041 128 V CA 1.214 63.347 62.300 -0.278 0.000 1.057 128 V CB -0.346 31.023 31.823 -0.757 0.000 0.711 128 V HN 0.572 nan 8.190 nan 0.000 0.468 129 G N -0.384 108.230 108.800 -0.310 0.000 2.316 129 G HA2 0.031 3.991 3.960 0.000 0.000 0.349 129 G HA3 0.031 3.991 3.960 0.000 0.000 0.349 129 G C -3.262 171.345 174.900 -0.489 0.000 1.274 129 G CA -0.788 43.884 45.100 -0.713 0.000 1.018 129 G HN 0.136 nan 8.290 nan 0.000 0.486 130 P HA 0.376 nan 4.420 nan 0.000 0.264 130 P C -0.213 177.069 177.300 -0.030 0.000 1.183 130 P CA -0.019 63.010 63.100 -0.119 0.000 0.763 130 P CB 0.951 32.627 31.700 -0.039 0.000 0.807 131 V N 3.539 123.477 119.914 0.041 0.000 2.540 131 V HA 0.209 4.329 4.120 0.000 0.000 0.302 131 V C 0.238 176.400 176.094 0.114 0.000 1.035 131 V CA -0.519 61.840 62.300 0.099 0.000 0.873 131 V CB 1.883 33.753 31.823 0.077 0.000 0.992 131 V HN 0.415 nan 8.190 nan 0.000 0.428 132 S N 3.802 119.617 115.700 0.191 0.000 2.516 132 S HA 0.434 4.904 4.470 0.000 0.000 0.282 132 S C -0.026 174.620 174.600 0.078 0.000 1.286 132 S CA -0.284 58.007 58.200 0.150 0.000 1.066 132 S CB 0.768 64.118 63.200 0.250 0.000 0.884 132 S HN 0.905 nan 8.310 nan 0.000 0.491 133 V N 0.146 120.060 119.914 -0.001 0.000 3.160 133 V HA 1.051 5.171 4.120 0.000 0.000 0.310 133 V C -0.528 175.524 176.094 -0.069 0.000 1.181 133 V CA -1.243 61.031 62.300 -0.043 0.000 1.047 133 V CB 1.651 33.407 31.823 -0.111 0.000 1.068 133 V HN 0.885 nan 8.190 nan 0.000 0.441 134 A N 2.421 125.203 122.820 -0.065 0.000 2.401 134 A HA 0.997 5.317 4.320 0.000 0.000 0.310 134 A C -0.601 176.941 177.584 -0.070 0.000 1.075 134 A CA -0.486 51.506 52.037 -0.075 0.000 0.746 134 A CB 1.491 20.468 19.000 -0.038 0.000 1.277 134 A HN 1.982 nan 8.150 nan 0.000 0.425 135 I N -1.919 118.599 120.570 -0.087 0.000 3.279 135 I HA 0.640 4.810 4.170 0.000 0.000 0.315 135 I C -1.294 174.760 176.117 -0.106 0.000 1.187 135 I CA -0.940 60.307 61.300 -0.088 0.000 0.953 135 I CB 2.141 40.066 38.000 -0.124 0.000 1.279 135 I HN 0.476 nan 8.210 nan 0.000 0.465 136 D N 2.293 122.629 120.400 -0.108 0.000 2.365 136 D HA 0.536 5.176 4.640 0.000 0.000 0.237 136 D C 0.206 176.333 176.300 -0.288 0.000 1.190 136 D CA -0.192 53.736 54.000 -0.121 0.000 0.867 136 D CB 1.538 42.310 40.800 -0.046 0.000 1.050 136 D HN 0.725 nan 8.370 nan 0.000 0.491 137 A N 2.898 125.489 122.820 -0.382 0.000 2.535 137 A HA 0.140 4.460 4.320 0.000 0.000 0.273 137 A C 1.511 178.927 177.584 -0.280 0.000 1.267 137 A CA 0.132 51.694 52.037 -0.791 0.000 0.940 137 A CB -0.159 18.298 19.000 -0.906 0.000 1.101 137 A HN 0.478 nan 8.150 nan 0.000 0.521 138 S N -0.508 115.131 115.700 -0.101 0.000 2.501 138 S HA 0.240 4.710 4.470 0.000 0.000 0.220 138 S C 0.600 175.261 174.600 0.102 0.000 0.997 138 S CA -0.144 58.065 58.200 0.015 0.000 0.919 138 S CB -0.501 62.704 63.200 0.008 0.000 0.778 138 S HN 0.406 nan 8.310 nan 0.000 0.523 139 L N 2.136 123.451 121.223 0.153 0.000 2.397 139 L HA 0.204 4.544 4.340 0.000 0.000 0.271 139 L C 1.720 178.783 176.870 0.322 0.000 1.148 139 L CA -0.387 54.590 54.840 0.227 0.000 0.825 139 L CB 0.369 42.591 42.059 0.273 0.000 1.117 139 L HN 0.130 nan 8.230 nan 0.000 0.456 140 T N 0.040 114.764 114.554 0.283 0.000 2.699 140 T HA -0.207 4.143 4.350 0.000 0.000 0.268 140 T C 1.912 176.888 174.700 0.460 0.000 1.036 140 T CA 2.003 64.315 62.100 0.354 0.000 1.147 140 T CB -0.110 68.893 68.868 0.224 0.000 0.862 140 T HN 0.880 nan 8.240 nan 0.000 0.446 141 S N 0.953 116.902 115.700 0.415 0.000 2.402 141 S HA -0.079 4.391 4.470 0.000 0.000 0.229 141 S C 1.806 176.762 174.600 0.594 0.000 1.021 141 S CA 0.719 59.212 58.200 0.488 0.000 0.974 141 S CB -0.842 62.633 63.200 0.458 0.000 0.800 141 S HN 0.525 nan 8.310 nan 0.000 0.484 142 F N 2.315 122.479 119.950 0.357 0.000 2.128 142 F HA 0.034 4.561 4.527 0.000 0.000 0.295 142 F C 2.626 178.665 175.800 0.398 0.000 1.100 142 F CA 1.513 59.532 58.000 0.032 0.000 1.260 142 F CB -0.430 38.532 39.000 -0.063 0.000 1.009 142 F HN 0.153 nan 8.300 nan 0.000 0.476 143 Q N -1.017 119.160 119.800 0.628 0.000 2.226 143 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 143 Q C 1.309 177.449 176.000 0.234 0.000 0.975 143 Q CA 1.517 57.634 55.803 0.523 0.000 0.866 143 Q CB -0.186 28.699 28.738 0.245 0.000 0.915 143 Q HN 0.466 nan 8.270 nan 0.000 0.440 144 F N -1.590 118.534 119.950 0.289 0.000 2.653 144 F HA 0.130 4.658 4.527 0.000 0.000 0.304 144 F C 0.186 175.974 175.800 -0.020 0.000 1.092 144 F CA -0.954 57.120 58.000 0.123 0.000 1.279 144 F CB 0.086 39.141 39.000 0.092 0.000 1.044 144 F HN 0.000 nan 8.300 nan 0.000 0.564 145 Y N 1.721 121.980 120.300 -0.068 0.000 2.969 145 Y HA -0.132 4.418 4.550 0.000 0.000 0.339 145 Y C 1.506 177.120 175.900 -0.477 0.000 1.272 145 Y CA 0.408 58.340 58.100 -0.280 0.000 1.577 145 Y CB 0.786 38.920 38.460 -0.543 0.000 1.234 145 Y HN 0.162 nan 8.280 nan 0.000 0.590 146 S N 3.609 118.673 115.700 -1.060 0.000 2.741 146 S HA 0.263 4.733 4.470 0.000 0.000 0.245 146 S C -0.353 173.648 174.600 -0.999 0.000 1.083 146 S CA 0.192 57.878 58.200 -0.856 0.000 0.873 146 S CB 0.259 63.209 63.200 -0.416 0.000 0.814 146 S HN 0.738 nan 8.310 nan 0.000 0.476 147 K N -0.340 119.386 120.400 -1.123 0.000 2.615 147 K HA 0.591 4.911 4.320 0.000 0.000 0.291 147 K C 0.012 176.444 176.600 -0.280 0.000 1.017 147 K CA -0.544 55.389 56.287 -0.590 0.000 0.882 147 K CB 0.755 33.088 32.500 -0.279 0.000 1.522 147 K HN 0.920 nan 8.250 nan 0.000 0.412 148 G N -0.228 108.571 108.800 -0.001 0.000 2.728 148 G HA2 -0.132 3.828 3.960 0.000 0.000 0.294 148 G HA3 -0.132 3.828 3.960 0.000 0.000 0.294 148 G C -1.094 173.963 174.900 0.261 0.000 1.342 148 G CA -0.488 44.679 45.100 0.111 0.000 0.866 148 G HN 0.614 nan 8.290 nan 0.000 0.534 149 V N 1.259 121.298 119.914 0.207 0.000 2.405 149 V HA 0.369 4.490 4.120 0.000 0.000 0.264 149 V C 0.432 176.718 176.094 0.320 0.000 1.048 149 V CA -0.140 62.301 62.300 0.236 0.000 0.966 149 V CB 0.733 32.676 31.823 0.200 0.000 1.015 149 V HN 0.788 nan 8.190 nan 0.000 0.477 150 Y N 6.792 127.227 120.300 0.226 0.000 2.402 150 Y HA 0.420 4.970 4.550 0.000 0.000 0.333 150 Y C -0.655 175.429 175.900 0.307 0.000 1.076 150 Y CA -0.298 57.944 58.100 0.237 0.000 1.299 150 Y CB 0.375 38.871 38.460 0.059 0.000 1.197 150 Y HN 0.632 nan 8.280 nan 0.000 0.517 151 Y N 6.065 126.090 120.300 -0.458 0.000 2.399 151 Y HA 0.367 4.917 4.550 0.000 0.000 0.327 151 Y C -2.035 173.572 175.900 -0.488 0.000 1.111 151 Y CA -1.127 56.740 58.100 -0.388 0.000 1.047 151 Y CB 1.238 39.638 38.460 -0.100 0.000 1.259 151 Y HN 0.676 nan 8.280 nan 0.000 0.434 152 D N 4.490 124.184 120.400 -1.177 0.000 2.788 152 D HA 0.170 4.810 4.640 0.000 0.000 0.247 152 D C 0.224 176.064 176.300 -0.766 0.000 1.236 152 D CA -0.399 53.154 54.000 -0.744 0.000 0.898 152 D CB 1.731 42.313 40.800 -0.363 0.000 1.401 152 D HN 0.771 nan 8.370 nan 0.000 0.549 153 E N 0.869 120.751 120.200 -0.529 0.000 2.338 153 E HA -0.068 4.282 4.350 0.000 0.000 0.197 153 E C 1.094 177.618 176.600 -0.127 0.000 1.007 153 E CA 0.818 57.057 56.400 -0.268 0.000 0.849 153 E CB -0.187 29.510 29.700 -0.005 0.000 0.774 153 E HN 0.153 nan 8.360 nan 0.000 0.506 154 S N -0.372 115.266 115.700 -0.104 0.000 2.562 154 S HA 0.031 4.501 4.470 0.000 0.000 0.221 154 S C 0.657 175.246 174.600 -0.018 0.000 0.975 154 S CA -0.110 58.071 58.200 -0.031 0.000 0.918 154 S CB -0.417 62.784 63.200 0.001 0.000 0.772 154 S HN 0.418 nan 8.310 nan 0.000 0.531 155 c N 3.615 122.184 118.600 -0.051 0.000 2.642 155 c HA 0.235 4.805 4.570 0.000 0.000 0.420 155 c C 0.606 174.701 174.090 0.008 0.000 1.349 155 c CA -0.390 55.938 56.329 -0.001 0.000 1.821 155 c CB -0.769 41.745 42.510 0.007 0.000 2.637 155 c HN 0.404 nan 8.230 nan 0.000 0.605 156 N N 2.337 121.047 118.700 0.017 0.000 2.558 156 N HA 0.223 4.963 4.740 0.000 0.000 0.242 156 N C 0.674 176.197 175.510 0.021 0.000 0.979 156 N CA -0.076 52.986 53.050 0.020 0.000 0.931 156 N CB 1.289 39.786 38.487 0.017 0.000 1.122 156 N HN 0.664 nan 8.380 nan 0.000 0.508 157 S N 1.639 117.358 115.700 0.032 0.000 2.440 157 S HA -0.107 4.363 4.470 0.000 0.000 0.238 157 S C 0.557 175.172 174.600 0.025 0.000 1.010 157 S CA 0.959 59.179 58.200 0.034 0.000 0.972 157 S CB 0.091 63.319 63.200 0.046 0.000 0.774 157 S HN 0.605 nan 8.310 nan 0.000 0.501 158 D N 0.809 121.222 120.400 0.023 0.000 2.349 158 D HA 0.059 4.700 4.640 0.000 0.000 0.214 158 D C 0.472 176.782 176.300 0.016 0.000 1.063 158 D CA 0.162 54.173 54.000 0.020 0.000 0.847 158 D CB -0.195 40.617 40.800 0.020 0.000 0.933 158 D HN 0.423 nan 8.370 nan 0.000 0.513 159 N N 1.316 120.023 118.700 0.012 0.000 2.990 159 N HA 0.114 4.854 4.740 0.000 0.000 0.288 159 N C -0.576 174.933 175.510 -0.001 0.000 1.624 159 N CA -0.218 52.837 53.050 0.007 0.000 0.961 159 N CB 0.311 38.802 38.487 0.006 0.000 1.259 159 N HN -0.048 nan 8.380 nan 0.000 0.489 160 L N 2.255 123.480 121.223 0.003 0.000 2.416 160 L HA 0.154 4.494 4.340 0.000 0.000 0.272 160 L C 0.670 177.534 176.870 -0.010 0.000 1.161 160 L CA -0.138 54.699 54.840 -0.006 0.000 0.845 160 L CB 0.509 42.573 42.059 0.009 0.000 1.119 160 L HN 0.603 nan 8.230 nan 0.000 0.464 161 N N -0.448 118.244 118.700 -0.014 0.000 1.938 161 N HA 0.059 4.799 4.740 0.000 0.000 0.225 161 N C -0.372 175.176 175.510 0.064 0.000 1.400 161 N CA -0.496 52.556 53.050 0.003 0.000 0.772 161 N CB 0.292 38.778 38.487 -0.001 0.000 1.124 161 N HN 0.608 nan 8.380 nan 0.000 0.513 162 H N 0.499 119.502 119.070 -0.112 0.000 3.017 162 H HA 0.752 5.308 4.556 0.000 0.000 0.340 162 H C -1.548 173.696 175.328 -0.140 0.000 1.014 162 H CA -0.721 55.248 56.048 -0.131 0.000 1.341 162 H CB 1.482 31.118 29.762 -0.210 0.000 1.739 162 H HN 0.311 nan 8.280 nan 0.000 0.506 163 A N 4.388 126.940 122.820 -0.446 0.000 2.301 163 A HA 0.676 4.996 4.320 0.000 0.000 0.298 163 A C -0.301 176.976 177.584 -0.510 0.000 1.185 163 A CA 0.190 52.021 52.037 -0.344 0.000 0.830 163 A CB 0.079 18.987 19.000 -0.153 0.000 1.112 163 A HN 0.713 nan 8.150 nan 0.000 0.508 164 V N 0.177 119.901 119.914 -0.317 0.000 3.105 164 V HA 0.866 4.987 4.120 0.000 0.000 0.311 164 V C -0.916 175.109 176.094 -0.115 0.000 1.282 164 V CA -0.964 61.178 62.300 -0.263 0.000 1.065 164 V CB 1.440 33.127 31.823 -0.228 0.000 1.136 164 V HN 0.966 nan 8.190 nan 0.000 0.469 165 L N 1.317 122.500 121.223 -0.066 0.000 2.376 165 L HA 0.902 5.243 4.340 0.000 0.000 0.275 165 L C 0.063 176.972 176.870 0.065 0.000 0.987 165 L CA -0.405 54.442 54.840 0.012 0.000 0.828 165 L CB 1.177 43.256 42.059 0.033 0.000 1.249 165 L HN 1.134 nan 8.230 nan 0.000 0.409 166 A N 4.496 127.358 122.820 0.070 0.000 2.343 166 A HA 0.500 4.820 4.320 0.000 0.000 0.305 166 A C 0.671 178.383 177.584 0.213 0.000 1.308 166 A CA 0.096 52.215 52.037 0.138 0.000 0.949 166 A CB 0.171 19.186 19.000 0.026 0.000 1.148 166 A HN 1.225 nan 8.150 nan 0.000 0.545 167 V N 0.798 120.884 119.914 0.287 0.000 3.483 167 V HA 0.655 4.775 4.120 0.000 0.000 0.301 167 V C 0.576 176.907 176.094 0.395 0.000 1.389 167 V CA 0.516 63.012 62.300 0.328 0.000 1.101 167 V CB -0.816 31.202 31.823 0.326 0.000 0.971 167 V HN 1.569 nan 8.190 nan 0.000 0.434 168 G N -0.014 109.017 108.800 0.385 0.000 2.315 168 G HA2 0.503 4.463 3.960 0.000 0.000 0.294 168 G HA3 0.503 4.463 3.960 0.000 0.000 0.294 168 G C -1.613 173.538 174.900 0.419 0.000 1.300 168 G CA -0.140 45.114 45.100 0.257 0.000 0.843 168 G HN 1.108 nan 8.290 nan 0.000 0.527 169 Y N -2.275 118.127 120.300 0.170 0.000 2.624 169 Y HA 0.898 5.448 4.550 0.000 0.000 0.334 169 Y C 0.333 176.141 175.900 -0.153 0.000 1.155 169 Y CA -0.481 57.631 58.100 0.020 0.000 1.046 169 Y CB 1.243 39.583 38.460 -0.199 0.000 1.316 169 Y HN 1.800 nan 8.280 nan 0.000 0.457 170 G N 0.210 108.820 108.800 -0.317 0.000 2.562 170 G HA2 0.494 4.454 3.960 0.000 0.000 0.190 170 G HA3 0.494 4.454 3.960 0.000 0.000 0.190 170 G C -1.958 172.481 174.900 -0.767 0.000 1.196 170 G CA -0.577 44.244 45.100 -0.465 0.000 0.986 170 G HN 0.911 nan 8.290 nan 0.000 0.512 171 E N -0.598 119.266 120.200 -0.560 0.000 2.397 171 E HA 0.556 4.906 4.350 0.000 0.000 0.293 171 E C -1.782 174.827 176.600 0.014 0.000 0.930 171 E CA -0.486 55.745 56.400 -0.283 0.000 0.793 171 E CB 1.785 31.387 29.700 -0.163 0.000 1.259 171 E HN 0.377 nan 8.360 nan 0.000 0.406 172 S N 3.178 118.976 115.700 0.163 0.000 2.532 172 S HA 0.319 4.789 4.470 0.000 0.000 0.299 172 S C -0.824 173.827 174.600 0.085 0.000 1.105 172 S CA -0.810 57.479 58.200 0.149 0.000 1.018 172 S CB 1.440 64.755 63.200 0.192 0.000 1.021 172 S HN 0.581 nan 8.310 nan 0.000 0.483 173 K N 1.669 122.097 120.400 0.046 0.000 3.077 173 K HA -0.244 4.076 4.320 0.000 0.000 0.264 173 K C 0.911 177.521 176.600 0.016 0.000 1.008 173 K CA 0.559 56.862 56.287 0.027 0.000 0.740 173 K CB -1.995 30.524 32.500 0.032 0.000 1.273 173 K HN 1.339 nan 8.250 nan 0.000 0.477 174 G N -0.141 108.662 108.800 0.005 0.000 2.196 174 G HA2 -0.325 3.635 3.960 0.000 0.000 0.268 174 G HA3 -0.325 3.635 3.960 0.000 0.000 0.268 174 G C -0.171 174.719 174.900 -0.017 0.000 0.975 174 G CA 0.504 45.597 45.100 -0.012 0.000 0.648 174 G HN 0.450 nan 8.290 nan 0.000 0.538 175 N N 1.090 119.794 118.700 0.007 0.000 2.437 175 N HA 0.322 5.062 4.740 0.000 0.000 0.259 175 N C 0.196 175.709 175.510 0.005 0.000 0.983 175 N CA -0.165 52.892 53.050 0.011 0.000 0.937 175 N CB 1.153 39.671 38.487 0.052 0.000 1.122 175 N HN 0.370 nan 8.380 nan 0.000 0.499 176 K N 1.634 121.993 120.400 -0.068 0.000 2.355 176 K HA 0.085 4.405 4.320 0.000 0.000 0.270 176 K C -0.059 176.477 176.600 -0.108 0.000 1.003 176 K CA 0.047 56.231 56.287 -0.173 0.000 0.957 176 K CB 0.358 32.732 32.500 -0.210 0.000 0.939 176 K HN 0.706 nan 8.250 nan 0.000 0.482 177 H N -1.489 117.496 119.070 -0.141 0.000 2.990 177 H HA 0.459 5.015 4.556 0.000 0.000 0.343 177 H C -1.748 173.462 175.328 -0.195 0.000 1.270 177 H CA -1.144 54.848 56.048 -0.094 0.000 1.118 177 H CB 0.310 30.105 29.762 0.056 0.000 1.861 177 H HN 0.483 nan 8.280 nan 0.000 0.544 178 W N 0.674 122.221 121.300 0.411 0.000 2.551 178 W HA 0.601 5.262 4.660 0.000 0.000 0.330 178 W C -0.504 176.223 176.519 0.348 0.000 1.063 178 W CA -0.916 56.646 57.345 0.362 0.000 1.222 178 W CB 1.406 31.013 29.460 0.244 0.000 1.349 178 W HN 0.402 nan 8.180 nan 0.000 0.536 179 I N 5.156 126.058 120.570 0.553 0.000 2.312 179 I HA 0.182 4.352 4.170 0.000 0.000 0.291 179 I C -0.363 175.977 176.117 0.371 0.000 1.031 179 I CA -0.442 61.071 61.300 0.356 0.000 1.293 179 I CB 0.115 38.265 38.000 0.250 0.000 1.403 179 I HN 0.100 nan 8.210 nan 0.000 0.484 180 I N 6.919 127.691 120.570 0.336 0.000 2.406 180 I HA 0.283 4.453 4.170 0.000 0.000 0.290 180 I C 0.033 176.287 176.117 0.227 0.000 0.999 180 I CA -0.786 60.663 61.300 0.249 0.000 1.124 180 I CB 1.682 39.788 38.000 0.178 0.000 1.289 180 I HN 0.558 nan 8.210 nan 0.000 0.441 181 K N 5.415 125.872 120.400 0.095 0.000 2.248 181 K HA 0.267 4.587 4.320 0.000 0.000 0.281 181 K C -0.280 176.160 176.600 -0.267 0.000 1.054 181 K CA -0.336 55.793 56.287 -0.264 0.000 0.903 181 K CB 0.925 33.301 32.500 -0.206 0.000 1.077 181 K HN 0.519 nan 8.250 nan 0.000 0.474 182 N N 0.818 119.309 118.700 -0.350 0.000 2.491 182 N HA 0.217 4.958 4.740 0.000 0.000 0.279 182 N C -0.701 174.535 175.510 -0.456 0.000 1.236 182 N CA -0.492 52.283 53.050 -0.457 0.000 0.982 182 N CB 1.388 39.465 38.487 -0.683 0.000 1.194 182 N HN 0.553 nan 8.380 nan 0.000 0.582 183 S N -0.518 114.848 115.700 -0.556 0.000 2.668 183 S HA 0.280 4.751 4.470 0.000 0.000 0.244 183 S C -0.489 173.956 174.600 -0.257 0.000 1.140 183 S CA -0.669 57.239 58.200 -0.486 0.000 1.134 183 S CB -0.518 62.270 63.200 -0.687 0.000 0.954 183 S HN 0.526 nan 8.310 nan 0.000 0.490 184 W N 2.237 123.302 121.300 -0.392 0.000 2.926 184 W HA 0.614 5.274 4.660 0.000 0.000 0.419 184 W C 1.087 177.497 176.519 -0.181 0.000 0.993 184 W CA -0.431 56.699 57.345 -0.360 0.000 2.025 184 W CB -0.353 28.741 29.460 -0.611 0.000 1.152 184 W HN 0.752 nan 8.180 nan 0.000 0.659 185 G N 1.523 110.342 108.800 0.032 0.000 2.730 185 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 185 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 185 G C 0.808 175.774 174.900 0.110 0.000 1.343 185 G CA -0.138 44.991 45.100 0.047 0.000 0.826 185 G HN 0.270 nan 8.290 nan 0.000 0.582 186 E N -0.174 120.078 120.200 0.088 0.000 2.358 186 E HA -0.066 4.285 4.350 0.000 0.000 0.195 186 E C 1.656 178.330 176.600 0.124 0.000 1.010 186 E CA 1.003 57.468 56.400 0.108 0.000 0.856 186 E CB -0.059 29.694 29.700 0.087 0.000 0.795 186 E HN 0.636 nan 8.360 nan 0.000 0.504 187 N N 0.298 119.070 118.700 0.120 0.000 2.270 187 N HA -0.096 4.644 4.740 0.000 0.000 0.181 187 N C 0.201 175.790 175.510 0.131 0.000 1.016 187 N CA 0.292 53.403 53.050 0.101 0.000 0.870 187 N CB -0.093 38.441 38.487 0.078 0.000 0.979 187 N HN 0.180 nan 8.380 nan 0.000 0.431 188 W N 2.359 123.674 121.300 0.024 0.000 2.210 188 W HA 0.219 4.879 4.660 0.000 0.000 0.330 188 W C 1.187 177.738 176.519 0.053 0.000 1.334 188 W CA 1.193 58.562 57.345 0.040 0.000 1.227 188 W CB 0.062 29.590 29.460 0.112 0.000 1.178 188 W HN 0.316 nan 8.180 nan 0.000 0.560 189 G N 4.781 113.036 108.800 -0.908 0.000 2.582 189 G HA2 -0.343 3.617 3.960 0.000 0.000 0.288 189 G HA3 -0.343 3.617 3.960 0.000 0.000 0.288 189 G C -0.163 174.582 174.900 -0.259 0.000 1.247 189 G CA 0.427 45.067 45.100 -0.766 0.000 0.972 189 G HN 0.677 nan 8.290 nan 0.000 0.557 190 M N 2.222 121.798 119.600 -0.039 0.000 2.923 190 M HA 0.418 4.898 4.480 0.000 0.000 0.311 190 M C 1.328 177.723 176.300 0.158 0.000 1.376 190 M CA 0.955 56.275 55.300 0.033 0.000 1.468 190 M CB 0.135 32.776 32.600 0.069 0.000 1.151 190 M HN 2.078 nan 8.290 nan 0.000 0.517 191 G N 1.293 110.169 108.800 0.126 0.000 2.249 191 G HA2 -0.213 3.747 3.960 0.000 0.000 0.273 191 G HA3 -0.213 3.747 3.960 0.000 0.000 0.273 191 G C 0.744 175.810 174.900 0.276 0.000 1.036 191 G CA 0.488 45.705 45.100 0.194 0.000 0.824 191 G HN 1.145 nan 8.290 nan 0.000 0.504 192 G N -2.878 106.069 108.800 0.246 0.000 2.175 192 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 192 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 192 G C 0.278 175.251 174.900 0.121 0.000 0.982 192 G CA 0.746 45.977 45.100 0.218 0.000 0.641 192 G HN 1.262 nan 8.290 nan 0.000 0.527 193 Y N -0.603 119.828 120.300 0.219 0.000 2.534 193 Y HA 0.808 5.358 4.550 0.000 0.000 0.329 193 Y C 0.474 176.461 175.900 0.146 0.000 1.154 193 Y CA -0.819 57.387 58.100 0.177 0.000 1.192 193 Y CB 1.740 40.263 38.460 0.105 0.000 1.275 193 Y HN 0.272 nan 8.280 nan 0.000 0.491 194 I N 1.128 121.842 120.570 0.239 0.000 2.644 194 I HA 0.363 4.534 4.170 0.000 0.000 0.291 194 I C -1.660 174.456 176.117 -0.001 0.000 1.180 194 I CA -0.804 60.432 61.300 -0.107 0.000 1.040 194 I CB 1.448 39.156 38.000 -0.485 0.000 1.255 194 I HN 0.538 nan 8.210 nan 0.000 0.422 195 K N 8.398 128.781 120.400 -0.028 0.000 2.276 195 K HA 0.518 4.838 4.320 0.000 0.000 0.285 195 K C -0.971 175.702 176.600 0.121 0.000 1.062 195 K CA -0.236 56.039 56.287 -0.021 0.000 0.918 195 K CB 1.169 33.494 32.500 -0.292 0.000 1.055 195 K HN 0.552 nan 8.250 nan 0.000 0.477 196 M N 2.259 122.031 119.600 0.288 0.000 2.294 196 M HA 0.300 4.780 4.480 0.000 0.000 0.335 196 M C -0.108 176.457 176.300 0.443 0.000 1.079 196 M CA -0.895 54.643 55.300 0.397 0.000 0.982 196 M CB 1.979 34.834 32.600 0.426 0.000 1.651 196 M HN 0.676 nan 8.290 nan 0.000 0.437 197 A N 3.394 126.451 122.820 0.395 0.000 2.591 197 A HA 0.044 4.364 4.320 0.000 0.000 0.244 197 A C 0.055 177.812 177.584 0.288 0.000 1.031 197 A CA 0.675 52.891 52.037 0.298 0.000 0.767 197 A CB -0.074 19.108 19.000 0.302 0.000 0.942 197 A HN 0.915 nan 8.150 nan 0.000 0.514 198 R N 2.352 122.894 120.500 0.069 0.000 2.664 198 R HA 0.426 4.766 4.340 0.000 0.000 0.286 198 R C 0.350 176.626 176.300 -0.040 0.000 0.967 198 R CA -0.089 55.955 56.100 -0.094 0.000 0.933 198 R CB 0.397 30.234 30.300 -0.771 0.000 1.146 198 R HN 0.937 nan 8.270 nan 0.000 0.468 199 N N 1.484 120.211 118.700 0.045 0.000 2.741 199 N HA -0.183 4.558 4.740 0.000 0.000 0.250 199 N C -1.026 174.503 175.510 0.030 0.000 1.115 199 N CA 0.748 53.813 53.050 0.025 0.000 0.724 199 N CB -0.386 38.069 38.487 -0.054 0.000 1.090 199 N HN 0.564 nan 8.380 nan 0.000 0.558 200 K N 0.922 121.367 120.400 0.076 0.000 2.805 200 K HA 0.179 4.500 4.320 0.000 0.000 0.227 200 K C -0.312 176.360 176.600 0.121 0.000 1.207 200 K CA -0.265 56.054 56.287 0.053 0.000 1.153 200 K CB -0.206 32.291 32.500 -0.005 0.000 1.688 200 K HN 0.277 nan 8.250 nan 0.000 0.467 201 N N 2.195 120.954 118.700 0.099 0.000 2.714 201 N HA -0.246 4.494 4.740 0.000 0.000 0.253 201 N C -0.722 174.868 175.510 0.133 0.000 1.024 201 N CA 0.229 53.342 53.050 0.105 0.000 0.726 201 N CB -0.890 37.653 38.487 0.093 0.000 0.908 201 N HN 0.538 nan 8.380 nan 0.000 0.542 202 N N -1.501 117.292 118.700 0.155 0.000 2.714 202 N HA -0.231 4.509 4.740 0.000 0.000 0.253 202 N C -0.174 175.435 175.510 0.165 0.000 1.024 202 N CA 0.971 54.115 53.050 0.158 0.000 0.726 202 N CB -0.961 37.591 38.487 0.108 0.000 0.908 202 N HN 0.670 nan 8.380 nan 0.000 0.542 203 A N 0.271 123.226 122.820 0.224 0.000 2.520 203 A HA 0.385 4.705 4.320 0.000 0.000 0.245 203 A C 1.793 179.488 177.584 0.186 0.000 1.072 203 A CA 0.571 52.749 52.037 0.235 0.000 0.761 203 A CB -0.123 19.096 19.000 0.365 0.000 1.004 203 A HN 1.288 nan 8.150 nan 0.000 0.499 204 c N 0.502 119.178 118.600 0.126 0.000 4.784 204 c HA -0.176 4.394 4.570 0.000 0.000 0.261 204 c C 1.722 175.842 174.090 0.050 0.000 1.492 204 c CA 0.834 57.216 56.329 0.088 0.000 1.622 204 c CB -1.982 40.606 42.510 0.129 0.000 1.855 204 c HN 2.893 nan 8.230 nan 0.000 0.662 205 G N -0.450 108.388 108.800 0.063 0.000 2.160 205 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 205 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 205 G C 0.452 175.357 174.900 0.009 0.000 1.022 205 G CA 0.482 45.604 45.100 0.036 0.000 0.741 205 G HN 1.065 nan 8.290 nan 0.000 0.508 206 I N -0.264 120.312 120.570 0.010 0.000 2.530 206 I HA 0.098 4.269 4.170 0.000 0.000 0.257 206 I C 2.314 178.347 176.117 -0.140 0.000 1.179 206 I CA 2.115 63.366 61.300 -0.081 0.000 1.440 206 I CB 0.060 37.982 38.000 -0.129 0.000 1.087 206 I HN 0.445 nan 8.210 nan 0.000 0.440 207 A N -0.456 122.323 122.820 -0.068 0.000 2.465 207 A HA 0.169 4.489 4.320 0.000 0.000 0.255 207 A C 1.363 178.941 177.584 -0.011 0.000 1.274 207 A CA -0.142 51.861 52.037 -0.058 0.000 0.920 207 A CB -0.347 18.649 19.000 -0.006 0.000 1.033 207 A HN 0.362 nan 8.150 nan 0.000 0.516 208 N N -0.614 118.084 118.700 -0.005 0.000 2.415 208 N HA 0.097 4.837 4.740 0.000 0.000 0.176 208 N C -0.094 175.424 175.510 0.013 0.000 1.042 208 N CA 0.710 53.766 53.050 0.011 0.000 0.902 208 N CB 0.383 38.879 38.487 0.016 0.000 0.986 208 N HN 0.368 nan 8.380 nan 0.000 0.447 209 L N 0.232 121.460 121.223 0.008 0.000 2.527 209 L HA 0.517 4.857 4.340 0.000 0.000 0.261 209 L C -1.068 175.819 176.870 0.028 0.000 1.534 209 L CA -0.338 54.516 54.840 0.023 0.000 0.757 209 L CB 0.414 42.497 42.059 0.040 0.000 0.999 209 L HN -0.131 nan 8.230 nan 0.000 0.517 210 A N 0.824 123.665 122.820 0.035 0.000 2.312 210 A HA 0.964 5.284 4.320 0.000 0.000 0.328 210 A C -0.204 177.460 177.584 0.133 0.000 1.158 210 A CA 0.251 52.326 52.037 0.063 0.000 0.821 210 A CB 1.178 20.192 19.000 0.022 0.000 1.170 210 A HN 0.629 nan 8.150 nan 0.000 0.490 211 S N -0.058 115.768 115.700 0.210 0.000 2.587 211 S HA 0.829 5.299 4.470 0.000 0.000 0.269 211 S C -0.907 173.928 174.600 0.391 0.000 1.154 211 S CA -0.638 57.720 58.200 0.262 0.000 0.824 211 S CB 0.884 64.249 63.200 0.276 0.000 1.118 211 S HN 1.825 nan 8.310 nan 0.000 0.462 212 F N -1.441 118.604 119.950 0.158 0.000 2.619 212 F HA 0.900 5.427 4.527 0.000 0.000 0.308 212 F C -3.254 172.333 175.800 -0.355 0.000 1.097 212 F CA -2.247 55.697 58.000 -0.093 0.000 0.953 212 F CB 1.477 40.441 39.000 -0.059 0.000 1.287 212 F HN 0.486 nan 8.300 nan 0.000 0.446 213 P HA 0.257 nan 4.420 nan 0.000 0.282 213 P C -1.449 175.752 177.300 -0.164 0.000 1.249 213 P CA -0.408 62.286 63.100 -0.677 0.000 0.806 213 P CB 1.885 33.027 31.700 -0.929 0.000 0.984 214 K N 2.489 122.818 120.400 -0.118 0.000 2.172 214 K HA 0.532 4.852 4.320 0.000 0.000 0.276 214 K C 0.247 176.831 176.600 -0.026 0.000 1.013 214 K CA -0.389 55.885 56.287 -0.021 0.000 0.913 214 K CB 1.083 33.558 32.500 -0.042 0.000 1.055 214 K HN 0.522 nan 8.250 nan 0.000 0.461 215 M N 0.000 119.599 119.600 -0.002 0.000 2.572 215 M HA 0.000 4.480 4.480 0.000 0.000 0.227 215 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 215 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411