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 1cd5_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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 3.879 124.353 120.500 -0.043 0.000 2.540 2 R HA 0.389 nan 4.340 nan 0.000 0.287 2 R C -2.298 173.815 176.300 -0.311 0.000 0.980 2 R CA -1.151 54.888 56.100 -0.102 0.000 0.966 2 R CB 2.483 32.741 30.300 -0.070 0.000 1.106 2 R HN 0.066 8.309 8.270 -0.044 0.000 0.480 3 L N 2.854 123.773 121.223 -0.507 0.000 2.376 3 L HA 0.593 nan 4.340 nan 0.000 0.275 3 L C -1.506 175.087 176.870 -0.462 0.000 0.987 3 L CA -1.009 53.454 54.840 -0.629 0.000 0.828 3 L CB 2.631 44.017 42.059 -1.121 0.000 1.249 3 L HN 0.122 8.111 8.230 -0.402 0.000 0.409 4 I N 6.448 126.727 120.570 -0.484 0.000 2.337 4 I HA 0.428 nan 4.170 nan 0.000 0.285 4 I C -2.186 173.697 176.117 -0.391 0.000 1.041 4 I CA -4.400 56.571 61.300 -0.547 0.000 1.199 4 I CB 0.629 38.006 38.000 -1.038 0.000 1.370 4 I HN 0.861 8.784 8.210 -0.478 0.000 0.470 5 P HA 0.501 nan 4.420 nan 0.000 0.286 5 P C -1.883 175.333 177.300 -0.140 0.000 1.321 5 P CA -0.758 62.243 63.100 -0.164 0.000 0.790 5 P CB 0.029 31.677 31.700 -0.086 0.000 0.897 6 L N 4.889 126.036 121.223 -0.127 0.000 2.235 6 L HA 0.673 nan 4.340 nan 0.000 0.260 6 L C -0.189 176.650 176.870 -0.052 0.000 1.025 6 L CA -1.749 53.041 54.840 -0.083 0.000 0.836 6 L CB 3.156 45.169 42.059 -0.078 0.000 1.395 6 L HN 0.102 8.251 8.230 -0.134 0.000 0.443 7 T N -0.626 113.911 114.554 -0.028 0.000 2.988 7 T HA 0.248 nan 4.350 nan 0.000 0.240 7 T C 0.360 175.051 174.700 -0.015 0.000 1.014 7 T CA 2.190 64.278 62.100 -0.019 0.000 1.155 7 T CB 1.107 69.970 68.868 -0.009 0.000 0.872 7 T HN 0.349 8.851 8.240 -0.019 -0.273 0.440 8 T N -0.098 114.451 114.554 -0.007 0.000 2.950 8 T HA 0.499 nan 4.350 nan 0.000 0.288 8 T C -0.107 174.592 174.700 -0.002 0.000 1.035 8 T CA -2.101 59.998 62.100 -0.003 0.000 1.028 8 T CB 2.520 71.391 68.868 0.005 0.000 1.109 8 T HN -0.162 8.409 8.240 -0.002 -0.333 0.514 9 A N 1.256 124.075 122.820 -0.002 0.000 1.940 9 A HA -0.291 nan 4.320 nan 0.000 0.219 9 A C 1.991 179.579 177.584 0.007 0.000 1.176 9 A CA 3.533 55.569 52.037 -0.002 0.000 0.631 9 A CB -0.750 18.250 19.000 0.001 0.000 0.814 9 A HN 0.686 8.835 8.150 -0.001 0.000 0.446 10 E N -2.038 118.169 120.200 0.013 0.000 2.085 10 E HA -0.324 nan 4.350 nan 0.000 0.194 10 E C 2.768 179.387 176.600 0.032 0.000 0.994 10 E CA 3.474 59.886 56.400 0.019 0.000 0.801 10 E CB -0.738 28.973 29.700 0.018 0.000 0.743 10 E HN 0.532 8.890 8.360 0.010 0.009 0.453 11 Q N -0.494 119.328 119.800 0.036 0.000 2.123 11 Q HA -0.232 nan 4.340 nan 0.000 0.199 11 Q C 2.516 178.574 176.000 0.097 0.000 0.966 11 Q CA 3.040 58.881 55.803 0.063 0.000 0.845 11 Q CB 0.135 28.902 28.738 0.048 0.000 0.907 11 Q HN -0.550 7.620 8.270 0.025 0.115 0.439 12 V N 0.418 120.366 119.914 0.057 0.000 2.287 12 V HA -0.442 nan 4.120 nan 0.000 0.248 12 V C 1.887 178.040 176.094 0.099 0.000 1.053 12 V CA 4.937 67.275 62.300 0.064 0.000 1.027 12 V CB -0.815 31.008 31.823 0.001 0.000 0.646 12 V HN 0.195 8.327 8.190 0.028 0.074 0.447 13 G N -2.282 106.546 108.800 0.046 0.000 2.440 13 G HA2 -0.388 nan 3.960 nan 0.000 0.218 13 G HA3 -0.388 nan 3.960 nan 0.000 0.218 13 G C 1.019 175.946 174.900 0.045 0.000 1.154 13 G CA 2.253 47.365 45.100 0.020 0.000 0.767 13 G HN 0.312 8.620 8.290 0.029 0.000 0.552 14 K N 2.216 122.656 120.400 0.067 0.000 2.057 14 K HA -0.319 nan 4.320 nan 0.000 0.206 14 K C 1.963 178.601 176.600 0.064 0.000 1.050 14 K CA 2.968 59.289 56.287 0.058 0.000 0.935 14 K CB -0.106 32.429 32.500 0.059 0.000 0.715 14 K HN -0.525 7.695 8.250 0.068 0.070 0.439 15 W N 0.225 121.523 121.300 -0.004 0.000 2.355 15 W HA -0.438 nan 4.660 nan 0.000 0.309 15 W C 1.525 178.059 176.519 0.024 0.000 1.206 15 W CA 4.186 61.533 57.345 0.004 0.000 1.284 15 W CB 0.189 29.638 29.460 -0.018 0.000 1.145 15 W HN 0.168 8.515 8.180 0.279 0.000 0.502 16 A N -2.209 120.777 122.820 0.277 0.000 1.877 16 A HA -0.454 nan 4.320 nan 0.000 0.216 16 A C 1.802 179.398 177.584 0.020 0.000 1.186 16 A CA 3.074 55.222 52.037 0.186 0.000 0.620 16 A CB -1.226 17.860 19.000 0.143 0.000 0.822 16 A HN 0.302 8.645 8.150 0.321 0.000 0.443 17 A N -1.623 121.192 122.820 -0.008 0.000 1.908 17 A HA -0.350 nan 4.320 nan 0.000 0.218 17 A C 1.797 179.342 177.584 -0.064 0.000 1.181 17 A CA 3.157 55.185 52.037 -0.015 0.000 0.627 17 A CB -0.881 18.124 19.000 0.008 0.000 0.818 17 A HN 0.057 8.214 8.150 0.013 0.000 0.445 18 R N -1.537 118.881 120.500 -0.136 0.000 2.096 18 R HA -0.382 nan 4.340 nan 0.000 0.235 18 R C 1.873 178.011 176.300 -0.271 0.000 1.127 18 R CA 3.240 59.215 56.100 -0.207 0.000 0.968 18 R CB -0.175 29.960 30.300 -0.274 0.000 0.861 18 R HN -0.274 7.919 8.270 -0.128 0.000 0.440 19 H N 0.315 119.108 119.070 -0.461 0.000 2.357 19 H HA -0.164 nan 4.556 nan 0.000 0.301 19 H C 2.523 177.734 175.328 -0.195 0.000 1.082 19 H CA 3.657 59.451 56.048 -0.425 0.000 1.342 19 H CB 0.633 30.073 29.762 -0.538 0.000 1.389 19 H HN -0.343 7.632 8.280 -0.326 0.110 0.511 20 I N -0.558 119.931 120.570 -0.135 0.000 2.179 20 I HA -0.506 nan 4.170 nan 0.000 0.242 20 I C 1.754 177.724 176.117 -0.245 0.000 1.088 20 I CA 4.387 65.613 61.300 -0.123 0.000 1.357 20 I CB 0.006 38.019 38.000 0.022 0.000 1.051 20 I HN -0.034 8.146 8.210 -0.049 0.000 0.409 21 V N -0.221 119.575 119.914 -0.196 0.000 2.295 21 V HA -0.576 nan 4.120 nan 0.000 0.246 21 V C 1.683 177.618 176.094 -0.266 0.000 1.049 21 V CA 5.089 67.254 62.300 -0.225 0.000 1.024 21 V CB -0.981 30.758 31.823 -0.140 0.000 0.648 21 V HN 0.236 8.342 8.190 -0.140 0.000 0.447 22 N N -1.040 117.505 118.700 -0.258 0.000 2.166 22 N HA -0.346 nan 4.740 nan 0.000 0.186 22 N C 2.301 177.658 175.510 -0.255 0.000 1.019 22 N CA 3.106 56.017 53.050 -0.231 0.000 0.856 22 N CB -0.197 38.160 38.487 -0.217 0.000 0.993 22 N HN -0.215 8.008 8.380 -0.262 0.000 0.426 23 R N 0.222 120.511 120.500 -0.351 0.000 2.081 23 R HA -0.223 nan 4.340 nan 0.000 0.235 23 R C 2.411 178.453 176.300 -0.430 0.000 1.131 23 R CA 2.444 58.357 56.100 -0.311 0.000 0.960 23 R CB -0.619 29.506 30.300 -0.292 0.000 0.856 23 R HN -0.457 7.554 8.270 -0.410 0.013 0.436 24 I N 0.437 120.568 120.570 -0.731 0.000 2.163 24 I HA -0.592 nan 4.170 nan 0.000 0.240 24 I C 1.692 177.622 176.117 -0.312 0.000 1.081 24 I CA 4.306 65.105 61.300 -0.835 0.000 1.353 24 I CB -0.327 37.205 38.000 -0.780 0.000 1.054 24 I HN 0.086 7.903 8.210 -0.655 0.000 0.407 25 N N -0.784 117.765 118.700 -0.251 0.000 2.205 25 N HA -0.316 nan 4.740 nan 0.000 0.186 25 N C 2.206 177.671 175.510 -0.074 0.000 1.015 25 N CA 3.015 55.982 53.050 -0.138 0.000 0.862 25 N CB -0.582 37.825 38.487 -0.134 0.000 0.986 25 N HN 0.116 8.314 8.380 -0.304 0.000 0.429 26 A N -1.212 121.569 122.820 -0.065 0.000 2.016 26 A HA -0.104 nan 4.320 nan 0.000 0.217 26 A C 1.072 178.682 177.584 0.043 0.000 1.162 26 A CA 2.207 54.235 52.037 -0.015 0.000 0.662 26 A CB -0.343 18.650 19.000 -0.012 0.000 0.812 26 A HN -0.162 7.905 8.150 -0.110 0.018 0.450 27 F N -1.598 118.293 119.950 -0.098 0.000 2.259 27 F HA -0.324 nan 4.527 nan 0.000 0.298 27 F C -0.966 174.807 175.800 -0.045 0.000 1.088 27 F CA 1.296 59.268 58.000 -0.047 0.000 1.358 27 F CB 0.901 39.908 39.000 0.010 0.000 1.040 27 F HN -0.902 7.342 8.300 0.118 0.127 0.505 28 K N -4.202 116.244 120.400 0.077 0.000 3.939 28 K HA -0.322 nan 4.320 nan 0.000 0.281 28 K C -2.750 173.869 176.600 0.031 0.000 0.981 28 K CA -0.573 55.714 56.287 0.000 0.000 0.833 28 K CB -2.292 30.157 32.500 -0.084 0.000 1.501 28 K HN -0.332 7.977 8.250 0.099 0.000 0.445 29 P HA 0.202 nan 4.420 nan 0.000 0.274 29 P C -1.132 176.218 177.300 0.083 0.000 1.231 29 P CA -0.484 62.823 63.100 0.345 0.000 0.790 29 P CB 0.754 32.740 31.700 0.476 0.000 0.951 30 T N -4.989 109.538 114.554 -0.045 0.000 2.804 30 T HA 0.223 nan 4.350 nan 0.000 0.290 30 T C -0.634 173.799 174.700 -0.446 0.000 1.099 30 T CA -1.504 60.347 62.100 -0.415 0.000 1.011 30 T CB 2.764 71.497 68.868 -0.225 0.000 1.291 30 T HN -0.116 8.048 8.240 0.083 0.126 0.523 31 A N -0.377 122.100 122.820 -0.572 0.000 1.972 31 A HA -0.117 nan 4.320 nan 0.000 0.219 31 A C 0.506 178.106 177.584 0.027 0.000 1.169 31 A CA 2.465 54.441 52.037 -0.101 0.000 0.635 31 A CB -0.389 18.610 19.000 -0.002 0.000 0.810 31 A HN 0.503 8.265 8.150 -0.647 0.000 0.446 32 D N -3.490 116.903 120.400 -0.012 0.000 2.249 32 D HA -0.058 nan 4.640 nan 0.000 0.205 32 D C 0.090 176.443 176.300 0.089 0.000 0.962 32 D CA 1.354 55.377 54.000 0.038 0.000 0.860 32 D CB 0.402 41.207 40.800 0.008 0.000 0.955 32 D HN -0.186 8.130 8.370 -0.076 0.008 0.505 33 R N -0.101 120.456 120.500 0.094 0.000 2.547 33 R HA 0.551 nan 4.340 nan 0.000 0.280 33 R C -2.407 174.091 176.300 0.329 0.000 1.630 33 R CA -2.920 53.295 56.100 0.192 0.000 1.470 33 R CB 1.873 32.225 30.300 0.086 0.000 1.178 33 R HN -0.370 7.811 8.270 0.035 0.110 0.591 34 P HA 0.377 nan 4.420 nan 0.000 0.276 34 P C -1.992 175.490 177.300 0.303 0.000 1.252 34 P CA -0.759 62.546 63.100 0.341 0.000 0.802 34 P CB 0.913 32.766 31.700 0.255 0.000 1.035 35 F N 0.661 120.592 119.950 -0.032 0.000 2.405 35 F HA 0.224 nan 4.527 nan 0.000 0.355 35 F C -1.371 174.384 175.800 -0.076 0.000 1.121 35 F CA -1.171 56.574 58.000 -0.426 0.000 1.112 35 F CB 1.613 40.303 39.000 -0.516 0.000 1.126 35 F HN -0.242 8.246 8.300 0.314 0.000 0.481 36 V N 9.198 128.947 119.914 -0.276 0.000 2.432 36 V HA 0.455 nan 4.120 nan 0.000 0.275 36 V C -1.591 174.288 176.094 -0.359 0.000 1.043 36 V CA -0.807 61.339 62.300 -0.257 0.000 0.925 36 V CB -0.142 31.520 31.823 -0.268 0.000 0.985 36 V HN 0.145 8.388 8.190 0.088 0.000 0.466 37 L N 7.492 128.652 121.223 -0.106 0.000 2.341 37 L HA 0.724 nan 4.340 nan 0.000 0.278 37 L C -1.367 175.407 176.870 -0.159 0.000 1.005 37 L CA -1.540 53.283 54.840 -0.028 0.000 0.818 37 L CB 3.910 46.102 42.059 0.222 0.000 1.259 37 L HN 0.939 9.148 8.230 -0.035 0.000 0.418 38 G N 2.865 111.413 108.800 -0.420 0.000 2.367 38 G HA2 0.769 nan 3.960 nan 0.000 0.314 38 G HA3 0.769 nan 3.960 nan 0.000 0.314 38 G C -2.144 172.550 174.900 -0.343 0.000 1.130 38 G CA -1.332 43.164 45.100 -1.007 0.000 0.864 38 G HN 0.848 8.841 8.290 -0.315 0.108 0.486 39 L N 0.788 121.969 121.223 -0.070 0.000 2.393 39 L HA 0.605 nan 4.340 nan 0.000 0.260 39 L C -2.475 174.508 176.870 0.189 0.000 1.002 39 L CA -3.357 51.560 54.840 0.128 0.000 0.818 39 L CB 3.875 46.022 42.059 0.148 0.000 1.369 39 L HN 0.605 8.791 8.230 -0.075 0.000 0.412 40 P HA 0.543 nan 4.420 nan 0.000 0.291 40 P C -1.826 175.410 177.300 -0.106 0.000 1.304 40 P CA -1.718 61.370 63.100 -0.020 0.000 0.929 40 P CB 2.401 34.060 31.700 -0.068 0.000 1.317 41 T N -4.575 109.716 114.554 -0.438 0.000 2.762 41 T HA 0.349 nan 4.350 nan 0.000 0.272 41 T C -0.762 173.414 174.700 -0.873 0.000 0.982 41 T CA -2.243 59.310 62.100 -0.911 0.000 1.013 41 T CB 2.163 70.172 68.868 -1.432 0.000 1.309 41 T HN 0.246 8.178 8.240 -0.512 0.000 0.572 42 G N -0.872 107.202 108.800 -1.210 0.000 2.655 42 G HA2 -0.205 nan 3.960 nan 0.000 0.680 42 G HA3 -0.205 nan 3.960 nan 0.000 0.680 42 G C -0.013 174.815 174.900 -0.121 0.000 1.302 42 G CA -0.685 44.104 45.100 -0.517 0.000 0.872 42 G HN -0.346 6.532 8.290 -2.354 0.000 0.540 43 G N -3.114 105.709 108.800 0.038 0.000 2.422 43 G HA2 -0.214 nan 3.960 nan 0.000 0.218 43 G HA3 -0.214 nan 3.960 nan 0.000 0.218 43 G C 1.630 176.563 174.900 0.055 0.000 1.140 43 G CA 1.283 46.457 45.100 0.123 0.000 0.775 43 G HN 0.324 8.635 8.290 0.037 0.000 0.545 44 T N 3.232 117.778 114.554 -0.015 0.000 2.635 44 T HA -0.184 nan 4.350 nan 0.000 0.267 44 T C -0.098 174.555 174.700 -0.079 0.000 1.040 44 T CA 5.386 67.455 62.100 -0.051 0.000 1.156 44 T CB -1.742 67.073 68.868 -0.088 0.000 0.863 44 T HN 0.331 8.526 8.240 -0.035 0.025 0.430 45 P HA 0.191 nan 4.420 nan 0.000 0.245 45 P C 0.604 177.767 177.300 -0.228 0.000 1.212 45 P CA 1.200 64.135 63.100 -0.274 0.000 0.774 45 P CB -0.311 31.120 31.700 -0.449 0.000 0.999 46 M N -1.355 118.263 119.600 0.028 0.000 2.088 46 M HA -0.416 nan 4.480 nan 0.000 0.256 46 M C 1.883 178.197 176.300 0.023 0.000 1.071 46 M CA 3.250 58.615 55.300 0.108 0.000 1.097 46 M CB -1.422 31.259 32.600 0.134 0.000 1.315 46 M HN -0.091 8.056 8.290 0.063 0.180 0.406 47 T N -4.864 109.682 114.554 -0.013 0.000 2.915 47 T HA -0.208 nan 4.350 nan 0.000 0.269 47 T C 2.045 176.719 174.700 -0.042 0.000 1.071 47 T CA 3.722 65.814 62.100 -0.013 0.000 1.132 47 T CB -0.638 68.227 68.868 -0.005 0.000 0.878 47 T HN 0.374 8.603 8.240 -0.019 0.000 0.479 48 T N 5.204 119.682 114.554 -0.127 0.000 2.812 48 T HA -0.166 nan 4.350 nan 0.000 0.264 48 T C 1.787 176.390 174.700 -0.163 0.000 1.042 48 T CA 4.637 66.632 62.100 -0.176 0.000 1.140 48 T CB -0.658 68.029 68.868 -0.300 0.000 0.870 48 T HN -0.527 7.495 8.240 -0.163 0.121 0.445 49 Y N 0.997 121.221 120.300 -0.128 0.000 2.181 49 Y HA -0.383 nan 4.550 nan 0.000 0.288 49 Y C 1.733 177.595 175.900 -0.063 0.000 1.146 49 Y CA 2.023 60.010 58.100 -0.190 0.000 1.164 49 Y CB -1.008 37.325 38.460 -0.212 0.000 0.982 49 Y HN -0.024 8.057 8.280 -0.332 0.000 0.515 50 K N -0.758 119.699 120.400 0.095 0.000 2.032 50 K HA -0.444 nan 4.320 nan 0.000 0.209 50 K C 2.283 178.916 176.600 0.055 0.000 1.048 50 K CA 3.478 59.790 56.287 0.043 0.000 0.927 50 K CB -0.405 32.105 32.500 0.016 0.000 0.712 50 K HN -0.127 8.171 8.250 0.080 0.000 0.441 51 A N -0.920 121.929 122.820 0.047 0.000 1.930 51 A HA -0.184 nan 4.320 nan 0.000 0.217 51 A C 2.380 180.023 177.584 0.098 0.000 1.175 51 A CA 2.881 54.950 52.037 0.053 0.000 0.627 51 A CB -0.774 18.244 19.000 0.030 0.000 0.815 51 A HN -0.452 7.714 8.150 0.028 0.000 0.443 52 L N -1.335 119.970 121.223 0.136 0.000 2.017 52 L HA -0.440 nan 4.340 nan 0.000 0.208 52 L C 2.174 179.249 176.870 0.341 0.000 1.073 52 L CA 3.281 58.275 54.840 0.258 0.000 0.745 52 L CB -0.111 42.122 42.059 0.289 0.000 0.894 52 L HN 0.086 8.374 8.230 0.097 0.000 0.432 53 V N -1.178 118.914 119.914 0.296 0.000 2.332 53 V HA -0.590 nan 4.120 nan 0.000 0.248 53 V C 2.186 178.404 176.094 0.207 0.000 1.055 53 V CA 4.623 67.081 62.300 0.263 0.000 1.038 53 V CB -0.913 30.987 31.823 0.129 0.000 0.651 53 V HN 0.130 8.475 8.190 0.258 0.000 0.450 54 E N -1.298 118.980 120.200 0.129 0.000 2.110 54 E HA -0.399 nan 4.350 nan 0.000 0.193 54 E C 2.658 179.313 176.600 0.092 0.000 0.988 54 E CA 3.069 59.518 56.400 0.082 0.000 0.804 54 E CB -0.235 29.495 29.700 0.049 0.000 0.745 54 E HN -0.486 7.942 8.360 0.113 0.000 0.458 55 M N -1.513 118.163 119.600 0.126 0.000 2.175 55 M HA -0.392 nan 4.480 nan 0.000 0.264 55 M C 1.704 178.087 176.300 0.139 0.000 1.063 55 M CA 4.208 59.572 55.300 0.106 0.000 1.119 55 M CB -0.148 32.511 32.600 0.099 0.000 1.377 55 M HN -0.467 7.832 8.290 0.146 0.079 0.415 56 H N 0.974 120.128 119.070 0.141 0.000 2.326 56 H HA -0.333 nan 4.556 nan 0.000 0.301 56 H C 2.757 178.139 175.328 0.089 0.000 1.081 56 H CA 4.137 60.277 56.048 0.154 0.000 1.334 56 H CB 0.507 30.448 29.762 0.297 0.000 1.385 56 H HN 0.039 8.529 8.280 0.364 0.009 0.504 57 K N -0.546 119.818 120.400 -0.059 0.000 2.209 57 K HA -0.233 nan 4.320 nan 0.000 0.204 57 K C 1.318 177.859 176.600 -0.098 0.000 1.048 57 K CA 2.349 58.553 56.287 -0.139 0.000 0.940 57 K CB -0.056 32.429 32.500 -0.024 0.000 0.729 57 K HN 0.286 8.609 8.250 0.120 0.000 0.451 58 A N -3.408 119.386 122.820 -0.042 0.000 2.238 58 A HA 0.065 nan 4.320 nan 0.000 0.208 58 A C 0.057 177.613 177.584 -0.046 0.000 1.177 58 A CA -0.058 51.960 52.037 -0.033 0.000 0.804 58 A CB -0.257 18.737 19.000 -0.009 0.000 0.823 58 A HN -0.119 7.807 8.150 -0.003 0.222 0.482 59 G N -1.659 107.096 108.800 -0.076 0.000 2.147 59 G HA2 -0.367 nan 3.960 nan 0.000 0.244 59 G HA3 -0.367 nan 3.960 nan 0.000 0.244 59 G C 0.630 175.510 174.900 -0.034 0.000 1.005 59 G CA 0.543 45.602 45.100 -0.069 0.000 0.713 59 G HN -0.126 7.872 8.290 -0.113 0.224 0.515 60 Q N -2.046 117.746 119.800 -0.014 0.000 2.376 60 Q HA -0.094 nan 4.340 nan 0.000 0.206 60 Q C -0.684 175.290 176.000 -0.044 0.000 0.921 60 Q CA 0.944 56.733 55.803 -0.023 0.000 0.911 60 Q CB 1.094 29.821 28.738 -0.017 0.000 1.032 60 Q HN 0.435 8.705 8.270 -0.001 0.000 0.510 61 V N -7.406 112.497 119.914 -0.018 0.000 3.188 61 V HA 0.332 nan 4.120 nan 0.000 0.305 61 V C -2.009 174.053 176.094 -0.055 0.000 1.232 61 V CA -3.255 58.963 62.300 -0.138 0.000 1.043 61 V CB 3.068 34.689 31.823 -0.338 0.000 1.068 61 V HN -0.783 7.441 8.190 0.057 0.000 0.439 62 S N 0.167 115.721 115.700 -0.243 0.000 2.571 62 S HA 0.246 nan 4.470 nan 0.000 0.284 62 S C 0.070 174.449 174.600 -0.368 0.000 1.128 62 S CA -1.734 56.388 58.200 -0.130 0.000 0.970 62 S CB 1.777 64.963 63.200 -0.023 0.000 1.039 62 S HN 0.054 8.159 8.310 -0.340 0.000 0.485 63 F N 4.989 124.863 119.950 -0.125 0.000 2.645 63 F HA 0.181 nan 4.527 nan 0.000 0.300 63 F C 0.852 176.571 175.800 -0.136 0.000 1.115 63 F CA -0.329 57.605 58.000 -0.110 0.000 1.355 63 F CB -0.233 38.674 39.000 -0.154 0.000 1.026 63 F HN 0.897 9.582 8.300 0.064 -0.346 0.536 64 K N 0.914 121.263 120.400 -0.085 0.000 2.103 64 K HA -0.275 nan 4.320 nan 0.000 0.207 64 K C 0.035 176.391 176.600 -0.406 0.000 1.048 64 K CA 2.338 58.457 56.287 -0.279 0.000 0.930 64 K CB -0.148 32.093 32.500 -0.432 0.000 0.716 64 K HN -0.592 7.509 8.250 -0.092 0.094 0.444 65 H N -3.593 115.515 119.070 0.062 0.000 2.502 65 H HA 0.216 nan 4.556 nan 0.000 0.268 65 H C -2.122 173.276 175.328 0.117 0.000 1.177 65 H CA -1.145 54.955 56.048 0.088 0.000 0.961 65 H CB 0.343 30.163 29.762 0.098 0.000 1.737 65 H HN -0.087 8.117 8.280 -0.092 0.021 0.569 66 V N 0.005 120.024 119.914 0.176 0.000 2.495 66 V HA 0.442 nan 4.120 nan 0.000 0.298 66 V C -1.284 174.869 176.094 0.098 0.000 1.031 66 V CA -1.019 61.407 62.300 0.210 0.000 0.871 66 V CB 1.931 33.952 31.823 0.329 0.000 0.988 66 V HN -0.709 7.493 8.190 0.117 0.058 0.432 67 V N 8.042 127.952 119.914 -0.006 0.000 2.483 67 V HA 0.519 nan 4.120 nan 0.000 0.295 67 V C -1.120 174.869 176.094 -0.175 0.000 1.035 67 V CA -1.481 60.695 62.300 -0.208 0.000 0.896 67 V CB 2.389 33.897 31.823 -0.525 0.000 0.986 67 V HN 0.910 9.113 8.190 0.022 0.000 0.447 68 T N 2.414 116.828 114.554 -0.233 0.000 2.908 68 T HA 0.889 nan 4.350 nan 0.000 0.290 68 T C -1.545 172.955 174.700 -0.333 0.000 1.034 68 T CA -2.842 59.188 62.100 -0.116 0.000 1.010 68 T CB 2.524 71.460 68.868 0.113 0.000 1.068 68 T HN 0.571 8.626 8.240 -0.309 0.000 0.481 69 F N 0.638 120.535 119.950 -0.089 0.000 2.539 69 F HA 0.410 nan 4.527 nan 0.000 0.318 69 F C -1.675 174.165 175.800 0.068 0.000 1.135 69 F CA -0.905 57.075 58.000 -0.033 0.000 0.915 69 F CB 4.082 42.954 39.000 -0.212 0.000 1.176 69 F HN 0.483 8.812 8.300 0.048 0.000 0.440 70 N N 3.007 121.964 118.700 0.429 0.000 2.508 70 N HA 0.563 nan 4.740 nan 0.000 0.285 70 N C 1.017 176.786 175.510 0.432 0.000 1.144 70 N CA -0.095 53.162 53.050 0.345 0.000 0.978 70 N CB 1.766 40.419 38.487 0.277 0.000 1.180 70 N HN 0.096 8.784 8.380 0.514 0.000 0.484 71 M N 0.930 120.753 119.600 0.372 0.000 2.175 71 M HA -0.402 nan 4.480 nan 0.000 0.264 71 M C -1.369 175.085 176.300 0.257 0.000 1.063 71 M CA 4.856 60.374 55.300 0.364 0.000 1.119 71 M CB 0.444 33.178 32.600 0.223 0.000 1.377 71 M HN 0.312 8.779 8.290 0.296 0.000 0.415 72 D N -8.032 112.506 120.400 0.231 0.000 2.692 72 D HA 0.420 nan 4.640 nan 0.000 0.303 72 D C -1.431 175.088 176.300 0.364 0.000 1.278 72 D CA -1.306 52.864 54.000 0.284 0.000 0.852 72 D CB 3.001 44.089 40.800 0.480 0.000 1.375 72 D HN -0.672 7.817 8.370 0.199 0.000 0.453 73 E N -1.685 118.649 120.200 0.223 0.000 2.388 73 E HA 0.205 nan 4.350 nan 0.000 0.281 73 E C -2.097 174.379 176.600 -0.208 0.000 1.046 73 E CA -0.734 55.682 56.400 0.027 0.000 0.825 73 E CB 4.007 33.754 29.700 0.078 0.000 1.243 73 E HN 0.096 8.539 8.360 0.140 0.000 0.438 74 Y N 0.733 120.846 120.300 -0.311 0.000 2.425 74 Y HA 0.196 nan 4.550 nan 0.000 0.331 74 Y C 0.121 175.930 175.900 -0.152 0.000 1.157 74 Y CA 0.041 57.978 58.100 -0.273 0.000 1.372 74 Y CB 0.382 38.663 38.460 -0.298 0.000 1.253 74 Y HN 0.043 8.030 8.280 -0.489 0.000 0.536 75 V N 2.336 122.293 119.914 0.071 0.000 2.583 75 V HA -0.108 nan 4.120 nan 0.000 0.287 75 V C 0.482 176.584 176.094 0.014 0.000 1.051 75 V CA 0.219 62.537 62.300 0.030 0.000 1.010 75 V CB -0.291 31.556 31.823 0.041 0.000 0.988 75 V HN 0.150 8.296 8.190 0.089 0.098 0.478 76 G N 8.655 117.452 108.800 -0.005 0.000 2.333 76 G HA2 -0.380 nan 3.960 nan 0.000 0.296 76 G HA3 -0.380 nan 3.960 nan 0.000 0.296 76 G C -1.146 173.742 174.900 -0.020 0.000 1.059 76 G CA 0.822 45.913 45.100 -0.016 0.000 1.050 76 G HN 0.489 8.658 8.290 -0.008 0.116 0.508 77 L N 0.145 121.364 121.223 -0.006 0.000 2.438 77 L HA 0.377 nan 4.340 nan 0.000 0.270 77 L C -2.456 174.429 176.870 0.026 0.000 0.972 77 L CA -2.946 51.888 54.840 -0.010 0.000 0.831 77 L CB 2.848 44.889 42.059 -0.028 0.000 1.273 77 L HN -0.753 7.567 8.230 0.004 -0.088 0.405 78 P HA 0.095 nan 4.420 nan 0.000 0.267 78 P C 0.522 177.860 177.300 0.063 0.000 1.209 78 P CA -0.394 62.736 63.100 0.051 0.000 0.763 78 P CB 0.699 32.447 31.700 0.080 0.000 0.816 79 K N 4.658 125.028 120.400 -0.049 0.000 2.127 79 K HA -0.409 nan 4.320 nan 0.000 0.208 79 K C 1.915 178.540 176.600 0.041 0.000 1.047 79 K CA 3.752 59.941 56.287 -0.163 0.000 0.927 79 K CB -0.784 31.287 32.500 -0.716 0.000 0.716 79 K HN 0.625 8.823 8.250 -0.086 0.000 0.450 80 E N -4.576 115.639 120.200 0.026 0.000 2.268 80 E HA -0.256 nan 4.350 nan 0.000 0.195 80 E C 0.395 177.095 176.600 0.167 0.000 0.995 80 E CA 1.076 57.543 56.400 0.111 0.000 0.836 80 E CB -0.866 28.858 29.700 0.041 0.000 0.763 80 E HN 0.172 8.471 8.360 -0.030 0.042 0.491 81 H N 5.046 124.165 119.070 0.081 0.000 3.107 81 H HA 0.087 nan 4.556 nan 0.000 0.301 81 H C 0.368 175.755 175.328 0.097 0.000 0.981 81 H CA -0.903 55.189 56.048 0.072 0.000 1.443 81 H CB 1.069 30.872 29.762 0.068 0.000 1.479 81 H HN -0.138 8.113 8.280 0.245 0.176 0.564 82 P HA -0.339 nan 4.420 nan 0.000 0.218 82 P C 0.893 178.346 177.300 0.255 0.000 1.152 82 P CA 2.746 65.917 63.100 0.117 0.000 0.857 82 P CB 0.253 31.931 31.700 -0.036 0.000 0.787 83 E N -4.598 115.858 120.200 0.426 0.000 2.476 83 E HA -0.008 nan 4.350 nan 0.000 0.191 83 E C -0.007 176.737 176.600 0.240 0.000 1.064 83 E CA -1.200 55.320 56.400 0.200 0.000 0.866 83 E CB -0.808 28.770 29.700 -0.202 0.000 0.952 83 E HN -0.313 8.491 8.360 0.767 0.017 0.492 84 S N -1.700 114.184 115.700 0.306 0.000 2.600 84 S HA -0.013 nan 4.470 nan 0.000 0.265 84 S C 1.092 175.923 174.600 0.384 0.000 1.325 84 S CA 0.189 58.548 58.200 0.265 0.000 1.002 84 S CB 2.055 65.431 63.200 0.294 0.000 0.921 84 S HN -0.098 8.281 8.310 0.384 0.161 0.554 85 Y N 1.384 121.819 120.300 0.225 0.000 2.439 85 Y HA -0.148 nan 4.550 nan 0.000 0.292 85 Y C 1.865 177.910 175.900 0.241 0.000 1.130 85 Y CA 0.345 58.538 58.100 0.154 0.000 1.254 85 Y CB -0.820 37.658 38.460 0.030 0.000 1.000 85 Y HN 0.556 9.324 8.280 0.072 -0.445 0.554 86 Y N 1.727 122.235 120.300 0.346 0.000 2.114 86 Y HA -0.534 nan 4.550 nan 0.000 0.284 86 Y C 1.867 178.005 175.900 0.397 0.000 1.143 86 Y CA 3.732 62.040 58.100 0.347 0.000 1.135 86 Y CB -0.008 38.622 38.460 0.284 0.000 0.980 86 Y HN -0.611 8.083 8.280 0.522 -0.101 0.499 87 S N -0.069 115.841 115.700 0.351 0.000 2.368 87 S HA -0.391 nan 4.470 nan 0.000 0.224 87 S C 1.918 176.590 174.600 0.119 0.000 1.029 87 S CA 3.775 62.104 58.200 0.215 0.000 0.988 87 S CB -0.466 62.908 63.200 0.290 0.000 0.838 87 S HN -0.261 8.372 8.310 0.538 0.000 0.462 88 F N 4.153 124.140 119.950 0.062 0.000 2.069 88 F HA -0.367 nan 4.527 nan 0.000 0.298 88 F C 1.237 176.930 175.800 -0.179 0.000 1.113 88 F CA 3.765 61.752 58.000 -0.021 0.000 1.214 88 F CB 0.186 39.192 39.000 0.011 0.000 0.978 88 F HN -0.542 8.009 8.300 0.418 0.000 0.474 89 M N -3.023 116.559 119.600 -0.030 0.000 2.117 89 M HA -0.450 nan 4.480 nan 0.000 0.262 89 M C 2.582 178.407 176.300 -0.792 0.000 1.065 89 M CA 2.293 57.287 55.300 -0.510 0.000 1.114 89 M CB -1.686 30.631 32.600 -0.471 0.000 1.361 89 M HN -0.086 8.305 8.290 0.168 0.000 0.408 90 H N -0.697 118.184 119.070 -0.316 0.000 2.307 90 H HA -0.268 nan 4.556 nan 0.000 0.303 90 H C 2.395 177.571 175.328 -0.254 0.000 1.073 90 H CA 4.684 60.609 56.048 -0.206 0.000 1.338 90 H CB -0.004 29.618 29.762 -0.234 0.000 1.389 90 H HN -0.360 7.752 8.280 -0.281 0.000 0.503 91 R N -0.661 119.770 120.500 -0.115 0.000 2.105 91 R HA -0.408 nan 4.340 nan 0.000 0.239 91 R C 2.074 178.333 176.300 -0.067 0.000 1.135 91 R CA 3.556 59.598 56.100 -0.097 0.000 0.967 91 R CB -0.170 30.069 30.300 -0.102 0.000 0.861 91 R HN 0.171 8.384 8.270 -0.096 0.000 0.442 92 N N -3.819 114.687 118.700 -0.325 0.000 2.392 92 N HA -0.126 nan 4.740 nan 0.000 0.177 92 N C 0.092 175.480 175.510 -0.204 0.000 1.066 92 N CA 2.381 55.215 53.050 -0.360 0.000 0.895 92 N CB 1.080 39.082 38.487 -0.808 0.000 0.988 92 N HN 0.026 8.105 8.380 -0.481 0.012 0.457 93 F N -2.263 117.389 119.950 -0.497 0.000 1.868 93 F HA 0.217 nan 4.527 nan 0.000 0.245 93 F C -0.068 175.537 175.800 -0.324 0.000 1.114 93 F CA 1.004 58.694 58.000 -0.516 0.000 1.261 93 F CB 1.572 39.909 39.000 -1.104 0.000 1.620 93 F HN -0.519 7.564 8.300 -0.362 0.000 0.567 94 F N 0.041 119.669 119.950 -0.538 0.000 2.154 94 F HA -0.359 nan 4.527 nan 0.000 0.301 94 F C 2.652 178.193 175.800 -0.432 0.000 1.087 94 F CA 1.990 59.634 58.000 -0.593 0.000 1.274 94 F CB -1.175 37.534 39.000 -0.486 0.000 1.009 94 F HN 0.225 7.932 8.300 -0.989 0.000 0.485 95 D N -1.601 118.636 120.400 -0.272 0.000 2.351 95 D HA -0.162 nan 4.640 nan 0.000 0.216 95 D C 1.112 177.036 176.300 -0.627 0.000 0.968 95 D CA 2.657 56.375 54.000 -0.469 0.000 0.899 95 D CB -0.303 40.108 40.800 -0.648 0.000 0.907 95 D HN 0.187 8.285 8.370 -0.257 0.118 0.514 96 H N -4.922 114.070 119.070 -0.129 0.000 2.755 96 H HA 0.318 nan 4.556 nan 0.000 0.273 96 H C -1.027 174.272 175.328 -0.048 0.000 1.055 96 H CA -0.061 55.948 56.048 -0.066 0.000 1.191 96 H CB 0.901 30.642 29.762 -0.035 0.000 1.536 96 H HN -0.126 7.756 8.280 -0.354 0.186 0.529 97 V N -5.662 114.140 119.914 -0.186 0.000 3.126 97 V HA 0.321 nan 4.120 nan 0.000 0.314 97 V C -0.604 175.355 176.094 -0.225 0.000 1.138 97 V CA -2.977 59.098 62.300 -0.375 0.000 1.034 97 V CB 2.858 34.139 31.823 -0.904 0.000 1.075 97 V HN -0.757 7.266 8.190 -0.277 0.000 0.442 98 D N -0.810 119.474 120.400 -0.194 0.000 2.690 98 D HA -0.066 nan 4.640 nan 0.000 0.236 98 D C -0.914 175.336 176.300 -0.084 0.000 1.218 98 D CA -0.936 53.037 54.000 -0.046 0.000 0.829 98 D CB -2.099 38.750 40.800 0.081 0.000 1.009 98 D HN 0.204 8.302 8.370 -0.454 0.000 0.482 99 I N -0.699 119.778 120.570 -0.155 0.000 2.395 99 I HA 0.181 nan 4.170 nan 0.000 0.289 99 I C -2.200 173.816 176.117 -0.168 0.000 1.023 99 I CA -3.329 57.882 61.300 -0.149 0.000 1.350 99 I CB 0.891 38.759 38.000 -0.221 0.000 1.409 99 I HN -0.896 7.101 8.210 -0.230 0.075 0.507 100 P HA 0.092 nan 4.420 nan 0.000 0.271 100 P C -0.962 176.252 177.300 -0.143 0.000 1.218 100 P CA -0.383 62.653 63.100 -0.107 0.000 0.780 100 P CB 0.922 32.581 31.700 -0.068 0.000 0.901 101 A N 5.388 128.140 122.820 -0.114 0.000 2.019 101 A HA -0.233 nan 4.320 nan 0.000 0.219 101 A C 2.003 179.530 177.584 -0.095 0.000 1.164 101 A CA 2.672 54.641 52.037 -0.112 0.000 0.644 101 A CB -0.723 18.243 19.000 -0.056 0.000 0.805 101 A HN 0.454 8.552 8.150 -0.086 0.000 0.449 102 E N -3.874 116.289 120.200 -0.061 0.000 2.268 102 E HA -0.239 nan 4.350 nan 0.000 0.195 102 E C 0.759 177.331 176.600 -0.047 0.000 0.995 102 E CA 2.184 58.566 56.400 -0.030 0.000 0.836 102 E CB -0.883 28.821 29.700 0.006 0.000 0.763 102 E HN 0.398 8.695 8.360 -0.054 0.030 0.491 103 N N -2.010 116.632 118.700 -0.096 0.000 2.398 103 N HA 0.094 nan 4.740 nan 0.000 0.188 103 N C -1.429 173.929 175.510 -0.254 0.000 1.122 103 N CA 0.218 53.186 53.050 -0.135 0.000 0.866 103 N CB 0.916 39.344 38.487 -0.098 0.000 0.970 103 N HN -0.353 7.793 8.380 -0.110 0.168 0.462 104 I N -0.105 120.294 120.570 -0.285 0.000 2.336 104 I HA 0.098 nan 4.170 nan 0.000 0.292 104 I C -1.390 174.581 176.117 -0.242 0.000 0.991 104 I CA -0.132 60.952 61.300 -0.359 0.000 1.227 104 I CB 0.733 38.399 38.000 -0.556 0.000 1.366 104 I HN -0.864 7.048 8.210 -0.226 0.163 0.466 105 N N 7.893 126.432 118.700 -0.268 0.000 2.354 105 N HA 0.319 nan 4.740 nan 0.000 0.287 105 N C -2.123 173.498 175.510 0.185 0.000 1.016 105 N CA -0.831 52.126 53.050 -0.155 0.000 0.871 105 N CB 2.707 40.744 38.487 -0.749 0.000 1.299 105 N HN -0.016 8.191 8.380 -0.289 0.000 0.482 106 L N 1.608 123.028 121.223 0.329 0.000 2.445 106 L HA 0.241 nan 4.340 nan 0.000 0.262 106 L C -1.077 175.934 176.870 0.234 0.000 0.974 106 L CA -1.074 53.965 54.840 0.331 0.000 0.822 106 L CB 3.614 45.863 42.059 0.317 0.000 1.339 106 L HN 0.196 8.606 8.230 0.300 0.000 0.409 107 L N 1.448 122.665 121.223 -0.011 0.000 2.455 107 L HA -0.092 nan 4.340 nan 0.000 0.272 107 L C -0.580 176.288 176.870 -0.003 0.000 1.174 107 L CA -0.087 54.634 54.840 -0.198 0.000 0.869 107 L CB 0.524 42.373 42.059 -0.351 0.000 1.130 107 L HN 0.156 8.398 8.230 0.020 0.000 0.474 108 N N 4.074 122.781 118.700 0.012 0.000 2.448 108 N HA -0.006 nan 4.740 nan 0.000 0.250 108 N C 1.069 176.582 175.510 0.005 0.000 1.136 108 N CA -0.808 52.260 53.050 0.029 0.000 0.953 108 N CB 0.070 38.578 38.487 0.035 0.000 1.251 108 N HN 0.076 8.819 8.380 0.004 -0.360 0.502 109 G N 3.680 112.487 108.800 0.012 0.000 2.535 109 G HA2 -0.223 nan 3.960 nan 0.000 0.218 109 G HA3 -0.223 nan 3.960 nan 0.000 0.218 109 G C -0.006 174.889 174.900 -0.007 0.000 1.122 109 G CA 1.444 46.546 45.100 0.002 0.000 0.769 109 G HN 0.244 8.553 8.290 0.032 0.000 0.549 110 N N 0.093 118.788 118.700 -0.008 0.000 2.401 110 N HA 0.136 nan 4.740 nan 0.000 0.264 110 N C -1.135 174.366 175.510 -0.014 0.000 1.238 110 N CA -0.974 52.067 53.050 -0.016 0.000 0.889 110 N CB 0.588 39.064 38.487 -0.018 0.000 1.196 110 N HN -0.017 8.590 8.380 -0.003 -0.229 0.511 111 A N 2.196 125.010 122.820 -0.011 0.000 2.462 111 A HA 0.197 nan 4.320 nan 0.000 0.243 111 A C -0.829 176.747 177.584 -0.014 0.000 1.076 111 A CA -1.997 50.037 52.037 -0.004 0.000 0.773 111 A CB -0.275 18.727 19.000 0.004 0.000 1.010 111 A HN -0.511 7.570 8.150 -0.012 0.062 0.493 112 P HA -0.123 nan 4.420 nan 0.000 0.216 112 P C -1.057 176.232 177.300 -0.019 0.000 1.153 112 P CA 1.169 64.260 63.100 -0.015 0.000 0.848 112 P CB 0.465 32.160 31.700 -0.008 0.000 0.787 113 D N -2.081 118.312 120.400 -0.012 0.000 2.461 113 D HA 0.135 nan 4.640 nan 0.000 0.240 113 D C -0.072 176.221 176.300 -0.011 0.000 1.094 113 D CA -1.845 52.147 54.000 -0.013 0.000 0.868 113 D CB 0.718 41.515 40.800 -0.004 0.000 1.062 113 D HN -0.428 7.939 8.370 -0.004 0.000 0.530 114 I N 4.410 124.965 120.570 -0.026 0.000 2.208 114 I HA -0.556 nan 4.170 nan 0.000 0.245 114 I C 1.005 177.117 176.117 -0.008 0.000 1.097 114 I CA 3.028 64.312 61.300 -0.026 0.000 1.363 114 I CB 0.345 38.313 38.000 -0.055 0.000 1.051 114 I HN 0.477 8.664 8.210 -0.039 0.000 0.413 115 D N -0.628 119.768 120.400 -0.007 0.000 2.144 115 D HA -0.237 nan 4.640 nan 0.000 0.200 115 D C 1.786 178.100 176.300 0.025 0.000 0.978 115 D CA 3.801 57.806 54.000 0.008 0.000 0.833 115 D CB -0.905 39.897 40.800 0.003 0.000 0.961 115 D HN -0.433 8.047 8.370 -0.017 -0.120 0.470 116 A N -0.905 121.929 122.820 0.023 0.000 1.930 116 A HA -0.174 nan 4.320 nan 0.000 0.217 116 A C 2.024 179.643 177.584 0.058 0.000 1.175 116 A CA 2.805 54.864 52.037 0.037 0.000 0.627 116 A CB -0.686 18.331 19.000 0.029 0.000 0.815 116 A HN -0.560 7.747 8.150 0.013 -0.149 0.443 117 E N -0.588 119.642 120.200 0.051 0.000 2.038 117 E HA -0.287 nan 4.350 nan 0.000 0.195 117 E C 2.156 178.819 176.600 0.105 0.000 1.000 117 E CA 2.635 59.077 56.400 0.070 0.000 0.803 117 E CB -0.358 29.360 29.700 0.031 0.000 0.750 117 E HN -0.376 7.910 8.360 0.031 0.093 0.448 118 C N -0.384 118.961 119.300 0.075 0.000 2.432 118 C HA -0.247 nan 4.460 nan 0.000 0.277 118 C C 2.172 177.252 174.990 0.150 0.000 1.249 118 C CA 3.820 62.899 59.018 0.103 0.000 1.725 118 C CB -1.642 26.135 27.740 0.061 0.000 2.028 118 C HN -0.261 7.997 8.230 0.046 0.000 0.477 119 R N -0.348 120.215 120.500 0.106 0.000 2.083 119 R HA -0.462 nan 4.340 nan 0.000 0.237 119 R C 2.176 178.546 176.300 0.116 0.000 1.137 119 R CA 3.760 59.917 56.100 0.094 0.000 0.951 119 R CB -0.237 30.101 30.300 0.063 0.000 0.851 119 R HN -0.063 8.256 8.270 0.081 0.000 0.434 120 Q N -2.014 117.865 119.800 0.132 0.000 2.167 120 Q HA -0.322 nan 4.340 nan 0.000 0.202 120 Q C 2.520 178.645 176.000 0.209 0.000 0.970 120 Q CA 2.932 58.822 55.803 0.144 0.000 0.855 120 Q CB -0.133 28.687 28.738 0.137 0.000 0.911 120 Q HN -0.004 8.339 8.270 0.122 0.000 0.438 121 Y N 1.153 121.523 120.300 0.116 0.000 2.181 121 Y HA -0.489 nan 4.550 nan 0.000 0.288 121 Y C 1.885 177.846 175.900 0.102 0.000 1.146 121 Y CA 3.607 61.807 58.100 0.167 0.000 1.164 121 Y CB -0.031 38.527 38.460 0.164 0.000 0.982 121 Y HN -0.192 8.193 8.280 0.347 0.104 0.515 122 E N -2.601 117.691 120.200 0.154 0.000 2.072 122 E HA -0.401 nan 4.350 nan 0.000 0.191 122 E C 2.644 179.233 176.600 -0.019 0.000 0.985 122 E CA 3.382 59.799 56.400 0.027 0.000 0.801 122 E CB -0.587 29.151 29.700 0.063 0.000 0.750 122 E HN -0.439 8.057 8.360 0.226 0.000 0.452 123 E N -0.397 119.821 120.200 0.030 0.000 2.085 123 E HA -0.319 nan 4.350 nan 0.000 0.194 123 E C 2.911 179.522 176.600 0.019 0.000 0.994 123 E CA 2.847 59.260 56.400 0.021 0.000 0.801 123 E CB -0.256 29.468 29.700 0.039 0.000 0.743 123 E HN -0.385 8.016 8.360 0.067 0.000 0.453 124 K N -0.485 119.950 120.400 0.058 0.000 2.063 124 K HA -0.259 nan 4.320 nan 0.000 0.208 124 K C 2.510 179.225 176.600 0.191 0.000 1.048 124 K CA 2.701 59.083 56.287 0.157 0.000 0.928 124 K CB -0.260 32.407 32.500 0.278 0.000 0.713 124 K HN -0.047 8.142 8.250 0.074 0.105 0.442 125 I N -1.528 118.954 120.570 -0.147 0.000 2.179 125 I HA -0.478 nan 4.170 nan 0.000 0.242 125 I C 2.029 178.098 176.117 -0.081 0.000 1.088 125 I CA 3.557 64.626 61.300 -0.384 0.000 1.357 125 I CB 0.003 37.591 38.000 -0.686 0.000 1.051 125 I HN -0.419 7.575 8.210 -0.226 0.079 0.409 126 R N -0.670 119.788 120.500 -0.070 0.000 2.127 126 R HA -0.309 nan 4.340 nan 0.000 0.238 126 R C 2.635 178.929 176.300 -0.010 0.000 1.134 126 R CA 2.445 58.526 56.100 -0.032 0.000 0.975 126 R CB -0.801 29.483 30.300 -0.028 0.000 0.865 126 R HN -0.178 8.039 8.270 -0.089 0.000 0.447 127 S N 2.454 118.141 115.700 -0.021 0.000 2.359 127 S HA -0.276 nan 4.470 nan 0.000 0.223 127 S C 1.302 175.827 174.600 -0.125 0.000 1.039 127 S CA 3.487 61.620 58.200 -0.111 0.000 1.042 127 S CB -0.434 62.625 63.200 -0.234 0.000 0.915 127 S HN 0.130 8.325 8.310 -0.005 0.112 0.439 128 Y N -1.493 118.825 120.300 0.031 0.000 2.583 128 Y HA -0.139 nan 4.550 nan 0.000 0.293 128 Y C 0.819 176.722 175.900 0.005 0.000 1.157 128 Y CA 1.066 59.192 58.100 0.044 0.000 1.315 128 Y CB 0.253 38.761 38.460 0.080 0.000 1.021 128 Y HN -0.617 7.791 8.280 0.213 0.000 0.536 129 G N -1.423 107.435 108.800 0.096 0.000 4.391 129 G HA2 -0.350 nan 3.960 nan 0.000 0.210 129 G HA3 -0.350 nan 3.960 nan 0.000 0.210 129 G C -1.501 173.379 174.900 -0.034 0.000 1.547 129 G CA 0.098 45.217 45.100 0.031 0.000 1.103 129 G HN 0.001 8.118 8.290 0.075 0.218 0.637 130 K N -0.299 120.035 120.400 -0.109 0.000 2.579 130 K HA 0.205 nan 4.320 nan 0.000 0.284 130 K C -1.726 174.629 176.600 -0.409 0.000 0.990 130 K CA -1.384 54.776 56.287 -0.211 0.000 0.880 130 K CB 2.761 35.159 32.500 -0.171 0.000 1.488 130 K HN -0.616 7.533 8.250 -0.102 0.039 0.425 131 I N 0.180 120.545 120.570 -0.341 0.000 2.416 131 I HA -0.005 nan 4.170 nan 0.000 0.288 131 I C 0.741 176.591 176.117 -0.446 0.000 1.051 131 I CA -0.093 60.974 61.300 -0.389 0.000 1.375 131 I CB 0.568 38.426 38.000 -0.238 0.000 1.407 131 I HN 0.428 8.507 8.210 -0.219 0.000 0.516 132 H N 6.835 125.664 119.070 -0.401 0.000 2.403 132 H HA 0.028 nan 4.556 nan 0.000 0.298 132 H C -0.338 174.873 175.328 -0.196 0.000 1.059 132 H CA 2.884 58.683 56.048 -0.416 0.000 1.363 132 H CB 1.099 30.266 29.762 -0.991 0.000 1.410 132 H HN 0.300 8.166 8.280 -0.690 0.000 0.528 133 L N -3.360 117.810 121.223 -0.088 0.000 2.528 133 L HA 0.257 nan 4.340 nan 0.000 0.267 133 L C -2.812 174.111 176.870 0.089 0.000 0.961 133 L CA 0.024 54.928 54.840 0.107 0.000 0.866 133 L CB 2.836 45.054 42.059 0.265 0.000 1.248 133 L HN -0.798 7.285 8.230 -0.245 0.000 0.404 134 F N 8.797 128.764 119.950 0.029 0.000 2.402 134 F HA 0.671 nan 4.527 nan 0.000 0.355 134 F C -2.273 173.535 175.800 0.013 0.000 1.123 134 F CA -2.290 55.721 58.000 0.017 0.000 1.021 134 F CB 2.978 41.968 39.000 -0.017 0.000 1.160 134 F HN 0.674 9.126 8.300 0.253 0.000 0.451 135 M N 8.480 128.316 119.600 0.393 0.000 2.363 135 M HA 0.667 nan 4.480 nan 0.000 0.343 135 M C -1.611 174.811 176.300 0.203 0.000 1.165 135 M CA -0.814 54.611 55.300 0.207 0.000 1.046 135 M CB 2.929 35.584 32.600 0.093 0.000 1.648 135 M HN 0.183 8.563 8.290 0.327 0.106 0.452 136 G N 2.125 110.951 108.800 0.043 0.000 2.663 136 G HA2 0.580 nan 3.960 nan 0.000 0.299 136 G HA3 0.580 nan 3.960 nan 0.000 0.299 136 G C -2.985 171.859 174.900 -0.094 0.000 1.372 136 G CA -0.162 44.917 45.100 -0.035 0.000 0.781 136 G HN 0.229 8.526 8.290 0.011 0.000 0.491 137 G N -2.922 105.797 108.800 -0.134 0.000 3.016 137 G HA2 0.829 nan 3.960 nan 0.000 0.270 137 G HA3 0.829 nan 3.960 nan 0.000 0.270 137 G C -2.552 172.244 174.900 -0.173 0.000 1.352 137 G CA -1.989 43.024 45.100 -0.146 0.000 1.060 137 G HN 0.168 8.368 8.290 -0.150 0.000 0.538 138 V N -1.925 117.880 119.914 -0.182 0.000 2.888 138 V HA 0.570 nan 4.120 nan 0.000 0.309 138 V C -0.971 174.958 176.094 -0.275 0.000 1.114 138 V CA -1.744 60.425 62.300 -0.219 0.000 0.940 138 V CB 4.086 35.828 31.823 -0.134 0.000 1.021 138 V HN 0.167 8.261 8.190 -0.160 0.000 0.426 139 G N 3.914 112.417 108.800 -0.495 0.000 2.599 139 G HA2 0.233 nan 3.960 nan 0.000 0.264 139 G HA3 0.233 nan 3.960 nan 0.000 0.264 139 G C 0.317 175.102 174.900 -0.192 0.000 1.200 139 G CA -0.774 44.025 45.100 -0.502 0.000 0.896 139 G HN 0.430 8.355 8.290 -0.609 0.000 0.536 140 N N 0.063 118.716 118.700 -0.079 0.000 2.364 140 N HA -0.258 nan 4.740 nan 0.000 0.183 140 N C 0.058 175.599 175.510 0.052 0.000 1.022 140 N CA 2.463 55.524 53.050 0.018 0.000 0.883 140 N CB -0.415 38.091 38.487 0.031 0.000 0.965 140 N HN 0.504 8.843 8.380 -0.068 0.000 0.438 141 D N -6.300 114.046 120.400 -0.090 0.000 2.388 141 D HA 0.033 nan 4.640 nan 0.000 0.221 141 D C 0.661 176.660 176.300 -0.502 0.000 1.133 141 D CA -1.495 52.245 54.000 -0.433 0.000 0.831 141 D CB -1.037 39.541 40.800 -0.371 0.000 0.962 141 D HN -0.527 7.762 8.370 -0.071 0.039 0.502 142 G N -0.946 107.830 108.800 -0.041 0.000 2.184 142 G HA2 -0.468 nan 3.960 nan 0.000 0.264 142 G HA3 -0.468 nan 3.960 nan 0.000 0.264 142 G C -0.578 174.295 174.900 -0.046 0.000 0.975 142 G CA 0.557 45.721 45.100 0.108 0.000 0.642 142 G HN -0.039 8.078 8.290 0.020 0.184 0.536 143 H N -0.372 118.639 119.070 -0.098 0.000 2.607 143 H HA 0.272 nan 4.556 nan 0.000 0.367 143 H C -1.362 173.909 175.328 -0.095 0.000 1.181 143 H CA -0.811 55.177 56.048 -0.100 0.000 1.402 143 H CB 1.148 30.839 29.762 -0.118 0.000 1.474 143 H HN -0.399 7.982 8.280 -0.184 -0.211 0.596 144 I N 0.296 120.883 120.570 0.030 0.000 2.412 144 I HA 0.092 nan 4.170 nan 0.000 0.296 144 I C -0.140 175.997 176.117 0.034 0.000 0.987 144 I CA -1.514 59.750 61.300 -0.059 0.000 1.180 144 I CB 0.553 38.502 38.000 -0.086 0.000 1.340 144 I HN 0.223 8.507 8.210 0.123 0.000 0.455 145 A N 7.753 130.517 122.820 -0.093 0.000 5.476 145 A HA -0.458 nan 4.320 nan 0.000 0.327 145 A C 0.088 177.583 177.584 -0.148 0.000 1.778 145 A CA 2.546 54.493 52.037 -0.149 0.000 0.721 145 A CB -0.629 18.340 19.000 -0.051 0.000 1.388 145 A HN 0.641 8.692 8.150 -0.164 0.000 0.397 146 F N -1.700 118.287 119.950 0.062 0.000 2.641 146 F HA 0.096 nan 4.527 nan 0.000 0.302 146 F C -1.065 174.690 175.800 -0.075 0.000 1.098 146 F CA -0.535 57.457 58.000 -0.012 0.000 1.318 146 F CB -0.083 38.912 39.000 -0.009 0.000 1.035 146 F HN -0.593 7.805 8.300 0.163 0.000 0.551 147 N N 0.622 119.380 118.700 0.097 0.000 2.497 147 N HA -0.164 nan 4.740 nan 0.000 0.268 147 N C -0.385 175.088 175.510 -0.062 0.000 1.171 147 N CA 0.936 54.007 53.050 0.035 0.000 0.948 147 N CB 0.558 39.071 38.487 0.043 0.000 1.069 147 N HN -0.452 7.923 8.380 0.114 0.073 0.460 148 E N 2.968 123.121 120.200 -0.078 0.000 2.371 148 E HA 0.216 nan 4.350 nan 0.000 0.257 148 E C -1.812 174.729 176.600 -0.099 0.000 1.134 148 E CA -1.778 54.542 56.400 -0.133 0.000 0.919 148 E CB 0.462 30.102 29.700 -0.100 0.000 1.025 148 E HN 0.014 8.350 8.360 -0.039 0.000 0.438 149 P HA -0.203 nan 4.420 nan 0.000 0.272 149 P C -1.028 176.161 177.300 -0.185 0.000 1.223 149 P CA 0.707 63.707 63.100 -0.166 0.000 0.784 149 P CB 0.366 31.922 31.700 -0.241 0.000 0.923 150 A N 1.353 124.026 122.820 -0.245 0.000 3.021 150 A HA -0.390 nan 4.320 nan 0.000 0.257 150 A C -0.263 177.299 177.584 -0.037 0.000 1.277 150 A CA 0.689 52.542 52.037 -0.306 0.000 1.012 150 A CB -1.210 17.576 19.000 -0.357 0.000 1.147 150 A HN 0.315 8.327 8.150 -0.231 0.000 0.861 151 S N -0.445 115.243 115.700 -0.020 0.000 2.585 151 S HA -0.001 nan 4.470 nan 0.000 0.273 151 S C -0.145 174.490 174.600 0.060 0.000 1.339 151 S CA -0.489 57.723 58.200 0.020 0.000 1.028 151 S CB 0.879 64.083 63.200 0.008 0.000 0.906 151 S HN -0.517 7.711 8.310 -0.047 0.054 0.528 152 S N 2.621 118.356 115.700 0.058 0.000 2.560 152 S HA -0.004 nan 4.470 nan 0.000 0.284 152 S C 0.478 175.109 174.600 0.051 0.000 1.327 152 S CA -0.056 58.180 58.200 0.061 0.000 1.055 152 S CB 0.561 63.788 63.200 0.045 0.000 0.868 152 S HN 0.278 8.615 8.310 0.046 0.000 0.506 153 L N 4.412 125.667 121.223 0.052 0.000 2.622 153 L HA -0.150 nan 4.340 nan 0.000 0.233 153 L C -0.531 176.360 176.870 0.036 0.000 1.156 153 L CA 1.191 56.058 54.840 0.045 0.000 0.866 153 L CB -0.620 41.468 42.059 0.048 0.000 0.980 153 L HN 0.525 8.788 8.230 0.056 0.000 0.448 154 A N -3.952 118.888 122.820 0.033 0.000 2.508 154 A HA 0.337 nan 4.320 nan 0.000 0.257 154 A C -0.826 176.776 177.584 0.030 0.000 1.226 154 A CA -1.276 50.778 52.037 0.029 0.000 0.947 154 A CB 1.404 20.420 19.000 0.026 0.000 1.079 154 A HN -0.458 7.636 8.150 0.036 0.078 0.531 155 S N -0.226 115.493 115.700 0.032 0.000 2.563 155 S HA -0.135 nan 4.470 nan 0.000 0.284 155 S C -0.721 173.901 174.600 0.038 0.000 1.331 155 S CA 0.567 58.787 58.200 0.034 0.000 1.047 155 S CB 0.598 63.818 63.200 0.034 0.000 0.859 155 S HN -0.407 7.760 8.310 0.032 0.163 0.514 156 R N -0.407 120.120 120.500 0.045 0.000 2.960 156 R HA 0.535 nan 4.340 nan 0.000 0.249 156 R C 0.264 176.608 176.300 0.073 0.000 1.192 156 R CA -1.937 54.198 56.100 0.058 0.000 1.035 156 R CB 2.344 32.676 30.300 0.054 0.000 1.234 156 R HN 0.060 8.355 8.270 0.043 0.000 0.493 157 T N 3.934 118.550 114.554 0.103 0.000 2.905 157 T HA -0.038 nan 4.350 nan 0.000 0.299 157 T C -0.621 174.126 174.700 0.079 0.000 1.024 157 T CA 2.103 64.273 62.100 0.117 0.000 1.151 157 T CB -0.958 68.023 68.868 0.188 0.000 0.987 157 T HN -0.050 8.605 8.240 0.113 -0.347 0.535 158 R N 3.166 123.703 120.500 0.061 0.000 2.764 158 R HA 0.364 nan 4.340 nan 0.000 0.276 158 R C -2.348 173.970 176.300 0.031 0.000 1.021 158 R CA -1.551 54.574 56.100 0.042 0.000 0.870 158 R CB 1.997 32.322 30.300 0.042 0.000 1.293 158 R HN 0.672 8.982 8.270 0.067 0.000 0.469 159 I N -0.522 120.062 120.570 0.023 0.000 2.440 159 I HA 0.415 nan 4.170 nan 0.000 0.294 159 I C -0.975 175.172 176.117 0.050 0.000 0.995 159 I CA -0.689 60.627 61.300 0.026 0.000 1.306 159 I CB 0.916 38.923 38.000 0.011 0.000 1.407 159 I HN 0.185 8.408 8.210 0.021 0.000 0.501 160 K N 6.695 127.118 120.400 0.039 0.000 2.426 160 K HA 0.426 nan 4.320 nan 0.000 0.251 160 K C -1.593 174.989 176.600 -0.030 0.000 0.941 160 K CA -2.446 53.849 56.287 0.014 0.000 0.808 160 K CB 4.063 36.554 32.500 -0.014 0.000 1.265 160 K HN 0.841 8.995 8.250 0.008 0.102 0.432 161 T N 3.745 118.254 114.554 -0.076 0.000 2.749 161 T HA 0.328 nan 4.350 nan 0.000 0.295 161 T C 0.234 174.777 174.700 -0.261 0.000 0.936 161 T CA 0.051 61.959 62.100 -0.319 0.000 1.060 161 T CB -0.436 68.279 68.868 -0.255 0.000 0.904 161 T HN 0.323 8.545 8.240 -0.031 0.000 0.500 162 L N 7.646 128.674 121.223 -0.324 0.000 2.483 162 L HA 0.095 nan 4.340 nan 0.000 0.275 162 L C 0.199 176.992 176.870 -0.128 0.000 1.220 162 L CA 0.364 55.093 54.840 -0.185 0.000 0.833 162 L CB 0.342 42.296 42.059 -0.175 0.000 1.102 162 L HN 0.139 7.985 8.230 -0.461 0.107 0.490 163 T N -3.748 110.781 114.554 -0.042 0.000 2.837 163 T HA 0.191 nan 4.350 nan 0.000 0.285 163 T C 1.160 175.877 174.700 0.028 0.000 0.984 163 T CA -1.566 60.526 62.100 -0.013 0.000 1.049 163 T CB 2.046 70.910 68.868 -0.007 0.000 0.947 163 T HN 0.146 8.390 8.240 0.006 0.000 0.472 164 H N 6.244 125.287 119.070 -0.046 0.000 2.431 164 H HA -0.438 nan 4.556 nan 0.000 0.297 164 H C 1.060 176.384 175.328 -0.006 0.000 1.115 164 H CA 4.415 60.443 56.048 -0.034 0.000 1.277 164 H CB -0.191 29.549 29.762 -0.037 0.000 1.372 164 H HN 0.646 8.992 8.280 0.110 0.000 0.516 165 D N -2.554 117.961 120.400 0.192 0.000 2.087 165 D HA -0.301 nan 4.640 nan 0.000 0.192 165 D C 2.415 178.788 176.300 0.122 0.000 0.993 165 D CA 4.414 58.502 54.000 0.147 0.000 0.828 165 D CB -0.637 40.212 40.800 0.083 0.000 0.968 165 D HN 0.301 8.728 8.370 0.143 0.029 0.448 166 T N 2.104 116.722 114.554 0.107 0.000 2.746 166 T HA -0.264 nan 4.350 nan 0.000 0.267 166 T C 2.120 176.888 174.700 0.113 0.000 1.039 166 T CA 4.098 66.286 62.100 0.146 0.000 1.142 166 T CB -0.411 68.585 68.868 0.214 0.000 0.866 166 T HN -0.543 7.682 8.240 0.092 0.070 0.444 167 R N 1.088 121.586 120.500 -0.003 0.000 2.103 167 R HA -0.360 nan 4.340 nan 0.000 0.234 167 R C 2.160 178.407 176.300 -0.088 0.000 1.132 167 R CA 3.639 59.666 56.100 -0.122 0.000 0.925 167 R CB -0.501 29.610 30.300 -0.316 0.000 0.842 167 R HN -0.163 8.032 8.270 -0.014 0.067 0.430 168 V N -1.822 118.023 119.914 -0.115 0.000 2.407 168 V HA -0.282 nan 4.120 nan 0.000 0.248 168 V C 2.276 178.411 176.094 0.067 0.000 1.055 168 V CA 3.265 65.558 62.300 -0.011 0.000 1.049 168 V CB -0.669 31.210 31.823 0.094 0.000 0.662 168 V HN -0.234 7.842 8.190 -0.190 0.000 0.455 169 A N 0.195 123.075 122.820 0.101 0.000 1.978 169 A HA -0.347 nan 4.320 nan 0.000 0.220 169 A C 1.099 178.802 177.584 0.200 0.000 1.170 169 A CA 3.089 55.206 52.037 0.133 0.000 0.636 169 A CB -0.319 18.768 19.000 0.146 0.000 0.810 169 A HN 0.348 8.499 8.150 0.097 0.057 0.448 170 N N -4.280 114.575 118.700 0.258 0.000 2.254 170 N HA 0.122 nan 4.740 nan 0.000 0.190 170 N C 2.065 177.849 175.510 0.455 0.000 1.107 170 N CA 1.106 54.440 53.050 0.473 0.000 0.869 170 N CB 0.740 39.540 38.487 0.521 0.000 0.983 170 N HN 0.029 8.297 8.380 0.190 0.226 0.487 171 S N 1.756 117.581 115.700 0.208 0.000 2.400 171 S HA -0.324 nan 4.470 nan 0.000 0.232 171 S C 1.681 176.403 174.600 0.204 0.000 1.025 171 S CA 3.293 61.596 58.200 0.171 0.000 0.993 171 S CB -0.209 63.017 63.200 0.044 0.000 0.808 171 S HN 0.289 8.530 8.310 0.130 0.148 0.478 172 R N 0.765 121.294 120.500 0.049 0.000 2.105 172 R HA -0.304 nan 4.340 nan 0.000 0.239 172 R C 1.626 177.868 176.300 -0.096 0.000 1.135 172 R CA 2.429 58.467 56.100 -0.104 0.000 0.967 172 R CB -0.958 29.167 30.300 -0.292 0.000 0.861 172 R HN -0.296 7.963 8.270 0.026 0.027 0.442 173 F N -3.802 116.255 119.950 0.178 0.000 2.365 173 F HA -0.210 nan 4.527 nan 0.000 0.300 173 F C 0.769 176.502 175.800 -0.112 0.000 1.090 173 F CA 2.374 60.398 58.000 0.039 0.000 1.408 173 F CB 0.125 39.139 39.000 0.024 0.000 1.060 173 F HN -0.802 7.511 8.300 0.049 0.017 0.534 174 F N -0.625 119.458 119.950 0.221 0.000 2.611 174 F HA 0.131 nan 4.527 nan 0.000 0.321 174 F C -0.256 175.591 175.800 0.078 0.000 1.208 174 F CA -0.949 57.137 58.000 0.143 0.000 1.249 174 F CB -1.679 37.366 39.000 0.075 0.000 1.514 174 F HN -0.425 8.043 8.300 0.559 0.168 0.561 175 D N 2.541 123.034 120.400 0.154 0.000 4.018 175 D HA -0.482 nan 4.640 nan 0.000 0.207 175 D C 0.031 176.372 176.300 0.069 0.000 1.219 175 D CA 2.797 56.852 54.000 0.093 0.000 2.366 175 D CB -0.608 40.248 40.800 0.095 0.000 1.202 175 D HN -0.106 8.271 8.370 0.114 0.061 0.414 176 N N -3.106 115.648 118.700 0.090 0.000 3.383 176 N HA -0.121 nan 4.740 nan 0.000 0.149 176 N C -2.497 173.047 175.510 0.057 0.000 1.122 176 N CA 0.199 53.283 53.050 0.057 0.000 2.933 176 N CB 1.703 40.205 38.487 0.025 0.000 1.193 176 N HN 0.033 8.419 8.380 0.128 0.071 0.838 177 D N -0.483 119.964 120.400 0.077 0.000 2.168 177 D HA 0.249 nan 4.640 nan 0.000 0.246 177 D C 0.238 176.536 176.300 -0.002 0.000 1.050 177 D CA -0.851 53.172 54.000 0.038 0.000 0.857 177 D CB 2.049 42.874 40.800 0.041 0.000 1.169 177 D HN -0.270 8.174 8.370 0.123 0.000 0.453 178 V N 2.344 122.227 119.914 -0.052 0.000 2.591 178 V HA -0.044 nan 4.120 nan 0.000 0.249 178 V C 0.574 176.554 176.094 -0.190 0.000 1.053 178 V CA 2.209 64.425 62.300 -0.141 0.000 1.068 178 V CB 0.165 31.884 31.823 -0.173 0.000 0.689 178 V HN 0.529 8.702 8.190 -0.029 0.000 0.462 179 N N -1.495 117.127 118.700 -0.129 0.000 2.461 179 N HA -0.113 nan 4.740 nan 0.000 0.188 179 N C 0.559 175.973 175.510 -0.160 0.000 1.134 179 N CA 1.691 54.658 53.050 -0.137 0.000 0.878 179 N CB -0.556 37.884 38.487 -0.079 0.000 0.972 179 N HN -0.213 8.264 8.380 -0.081 -0.145 0.456 180 Q N -1.841 117.851 119.800 -0.180 0.000 2.204 180 Q HA 0.034 nan 4.340 nan 0.000 0.198 180 Q C 0.100 175.752 176.000 -0.580 0.000 0.946 180 Q CA 0.158 55.858 55.803 -0.173 0.000 0.859 180 Q CB 0.447 29.221 28.738 0.061 0.000 0.946 180 Q HN -0.338 7.739 8.270 -0.168 0.092 0.474 181 V N 2.585 121.958 119.914 -0.903 0.000 2.585 181 V HA 0.042 nan 4.120 nan 0.000 0.296 181 V C -1.291 174.291 176.094 -0.853 0.000 1.035 181 V CA -1.569 59.857 62.300 -1.457 0.000 1.084 181 V CB -1.336 29.930 31.823 -0.928 0.000 0.953 181 V HN -0.670 7.170 8.190 -0.584 0.000 0.483 182 P HA -0.005 nan 4.420 nan 0.000 0.270 182 P C -0.993 176.091 177.300 -0.360 0.000 1.221 182 P CA 0.033 62.832 63.100 -0.502 0.000 0.788 182 P CB 0.574 31.972 31.700 -0.504 0.000 0.904 183 K N -2.334 117.913 120.400 -0.255 0.000 2.334 183 K HA 0.221 nan 4.320 nan 0.000 0.195 183 K C -0.309 175.899 176.600 -0.653 0.000 1.045 183 K CA 1.520 57.564 56.287 -0.405 0.000 1.004 183 K CB 1.471 33.743 32.500 -0.380 0.000 0.837 183 K HN 0.527 8.690 8.250 -0.145 0.000 0.510 184 Y N -3.581 116.630 120.300 -0.148 0.000 2.536 184 Y HA 0.540 nan 4.550 nan 0.000 0.347 184 Y C -2.011 173.779 175.900 -0.183 0.000 1.000 184 Y CA -1.640 56.367 58.100 -0.155 0.000 1.051 184 Y CB 3.983 42.374 38.460 -0.115 0.000 1.259 184 Y HN -0.728 7.552 8.280 -0.000 0.000 0.468 185 A N -0.692 122.047 122.820 -0.135 0.000 2.539 185 A HA 0.806 nan 4.320 nan 0.000 0.296 185 A C -2.847 174.633 177.584 -0.172 0.000 1.073 185 A CA -1.115 50.742 52.037 -0.299 0.000 0.700 185 A CB 3.655 22.070 19.000 -0.975 0.000 1.296 185 A HN 0.842 8.934 8.150 -0.098 0.000 0.405 186 L N 0.292 121.454 121.223 -0.102 0.000 2.309 186 L HA 0.776 nan 4.340 nan 0.000 0.282 186 L C -1.407 175.486 176.870 0.039 0.000 1.036 186 L CA -1.060 53.760 54.840 -0.034 0.000 0.806 186 L CB 1.788 43.814 42.059 -0.054 0.000 1.220 186 L HN 0.419 8.582 8.230 -0.111 0.000 0.429 187 T N 5.647 120.249 114.554 0.081 0.000 2.923 187 T HA 0.597 nan 4.350 nan 0.000 0.311 187 T C -1.502 173.278 174.700 0.134 0.000 1.183 187 T CA -1.187 61.015 62.100 0.170 0.000 1.020 187 T CB 3.442 72.481 68.868 0.286 0.000 1.165 187 T HN 0.703 8.975 8.240 0.054 0.000 0.482 188 V N 0.488 120.501 119.914 0.166 0.000 3.051 188 V HA 0.626 nan 4.120 nan 0.000 0.306 188 V C -0.387 175.764 176.094 0.095 0.000 1.083 188 V CA -2.182 60.223 62.300 0.175 0.000 1.104 188 V CB 0.055 32.031 31.823 0.255 0.000 1.027 188 V HN 0.372 8.676 8.190 0.189 0.000 0.483 189 G N 0.301 109.145 108.800 0.075 0.000 2.535 189 G HA2 0.327 nan 3.960 nan 0.000 0.303 189 G HA3 0.327 nan 3.960 nan 0.000 0.303 189 G C -0.367 174.531 174.900 -0.003 0.000 1.237 189 G CA -1.454 43.670 45.100 0.040 0.000 0.986 189 G HN -0.426 7.920 8.290 0.094 0.000 0.494 190 V N 0.296 120.209 119.914 -0.003 0.000 2.626 190 V HA -0.274 nan 4.120 nan 0.000 0.252 190 V C 2.196 178.283 176.094 -0.012 0.000 1.067 190 V CA 3.686 65.972 62.300 -0.022 0.000 1.081 190 V CB -0.486 31.338 31.823 0.002 0.000 0.686 190 V HN 0.076 8.275 8.190 0.015 0.000 0.468 191 G N -1.226 107.581 108.800 0.011 0.000 2.402 191 G HA2 -0.340 nan 3.960 nan 0.000 0.216 191 G HA3 -0.340 nan 3.960 nan 0.000 0.216 191 G C 0.752 175.665 174.900 0.022 0.000 1.162 191 G CA 2.528 47.641 45.100 0.022 0.000 0.777 191 G HN 0.314 8.499 8.290 0.018 0.116 0.539 192 T N 4.562 119.129 114.554 0.023 0.000 2.684 192 T HA -0.327 nan 4.350 nan 0.000 0.267 192 T C 1.786 176.509 174.700 0.039 0.000 1.036 192 T CA 4.207 66.334 62.100 0.045 0.000 1.148 192 T CB -0.613 68.308 68.868 0.089 0.000 0.863 192 T HN -0.803 7.374 8.240 0.024 0.077 0.436 193 L N 0.201 121.369 121.223 -0.092 0.000 2.027 193 L HA -0.219 nan 4.340 nan 0.000 0.206 193 L C 1.847 178.677 176.870 -0.065 0.000 1.074 193 L CA 2.973 57.655 54.840 -0.262 0.000 0.745 193 L CB -0.480 41.310 42.059 -0.447 0.000 0.898 193 L HN -0.550 7.620 8.230 -0.099 0.000 0.433 194 L N -1.708 119.518 121.223 0.005 0.000 2.201 194 L HA -0.404 nan 4.340 nan 0.000 0.212 194 L C 2.173 179.168 176.870 0.208 0.000 1.105 194 L CA 2.828 57.756 54.840 0.147 0.000 0.775 194 L CB -0.580 41.559 42.059 0.133 0.000 0.913 194 L HN 0.028 8.249 8.230 -0.015 0.000 0.440 195 D N -1.885 118.585 120.400 0.116 0.000 2.348 195 D HA -0.139 nan 4.640 nan 0.000 0.216 195 D C 0.126 176.495 176.300 0.114 0.000 0.970 195 D CA 1.129 55.182 54.000 0.089 0.000 0.889 195 D CB -0.492 40.332 40.800 0.040 0.000 0.912 195 D HN -0.421 7.971 8.370 0.078 0.025 0.524 196 A N -1.078 121.845 122.820 0.172 0.000 2.466 196 A HA -0.031 nan 4.320 nan 0.000 0.238 196 A C -0.101 177.611 177.584 0.214 0.000 1.074 196 A CA -0.144 51.988 52.037 0.159 0.000 0.774 196 A CB 1.146 20.282 19.000 0.226 0.000 1.015 196 A HN -0.518 7.564 8.150 0.175 0.173 0.498 197 E N 1.632 121.908 120.200 0.127 0.000 2.106 197 E HA -0.311 nan 4.350 nan 0.000 0.192 197 E C -0.251 176.517 176.600 0.279 0.000 0.984 197 E CA 2.153 58.652 56.400 0.165 0.000 0.806 197 E CB 0.691 30.461 29.700 0.116 0.000 0.750 197 E HN 0.058 8.438 8.360 0.033 0.000 0.458 198 E N -4.502 115.838 120.200 0.234 0.000 2.292 198 E HA 0.211 nan 4.350 nan 0.000 0.272 198 E C -2.472 174.192 176.600 0.107 0.000 0.881 198 E CA -1.160 55.372 56.400 0.221 0.000 0.754 198 E CB 3.485 33.331 29.700 0.242 0.000 1.201 198 E HN -0.896 7.569 8.360 0.175 0.000 0.425 199 V N 5.591 125.481 119.914 -0.040 0.000 2.487 199 V HA 0.705 nan 4.120 nan 0.000 0.298 199 V C -2.008 174.070 176.094 -0.026 0.000 1.028 199 V CA -1.067 61.178 62.300 -0.091 0.000 0.860 199 V CB 2.562 34.175 31.823 -0.351 0.000 0.991 199 V HN 0.633 8.796 8.190 -0.045 0.000 0.427 200 M N 7.680 127.301 119.600 0.035 0.000 2.134 200 M HA 0.723 nan 4.480 nan 0.000 0.310 200 M C -2.318 173.979 176.300 -0.007 0.000 0.966 200 M CA -1.019 54.298 55.300 0.029 0.000 0.922 200 M CB 3.000 35.667 32.600 0.111 0.000 1.537 200 M HN 0.655 8.992 8.290 0.078 0.000 0.424 201 I N 6.671 127.207 120.570 -0.057 0.000 2.359 201 I HA 0.622 nan 4.170 nan 0.000 0.294 201 I C -1.835 174.231 176.117 -0.084 0.000 0.987 201 I CA -2.513 58.739 61.300 -0.079 0.000 1.225 201 I CB 0.886 38.825 38.000 -0.102 0.000 1.366 201 I HN 0.979 9.146 8.210 -0.072 0.000 0.466 202 L N 7.614 128.788 121.223 -0.082 0.000 2.264 202 L HA 0.524 nan 4.340 nan 0.000 0.289 202 L C -0.662 176.153 176.870 -0.091 0.000 1.044 202 L CA -1.042 53.749 54.840 -0.082 0.000 0.807 202 L CB -0.091 41.918 42.059 -0.082 0.000 1.192 202 L HN 0.229 8.408 8.230 -0.084 0.000 0.425 203 V N 7.782 127.640 119.914 -0.092 0.000 2.349 203 V HA 0.311 nan 4.120 nan 0.000 0.284 203 V C -1.908 174.143 176.094 -0.071 0.000 1.014 203 V CA -0.947 61.302 62.300 -0.085 0.000 0.826 203 V CB 0.834 32.601 31.823 -0.095 0.000 1.009 203 V HN 0.962 9.093 8.190 -0.099 0.000 0.431 204 L N 6.084 127.273 121.223 -0.056 0.000 2.385 204 L HA 0.489 nan 4.340 nan 0.000 0.273 204 L C -0.308 176.545 176.870 -0.028 0.000 0.990 204 L CA -0.886 53.930 54.840 -0.041 0.000 0.821 204 L CB 2.692 44.732 42.059 -0.033 0.000 1.279 204 L HN 0.282 8.478 8.230 -0.057 0.000 0.412 205 G N 3.162 111.949 108.800 -0.023 0.000 2.719 205 G HA2 -0.140 nan 3.960 nan 0.000 0.686 205 G HA3 -0.140 nan 3.960 nan 0.000 0.686 205 G C 1.135 176.028 174.900 -0.012 0.000 1.201 205 G CA -0.538 44.554 45.100 -0.013 0.000 0.768 205 G HN -0.123 8.660 8.290 -0.026 -0.508 0.629 206 S N 2.001 117.697 115.700 -0.006 0.000 2.447 206 S HA -0.388 nan 4.470 nan 0.000 0.233 206 S C 1.516 176.118 174.600 0.004 0.000 1.006 206 S CA 3.085 61.282 58.200 -0.004 0.000 0.957 206 S CB -0.340 62.860 63.200 -0.001 0.000 0.773 206 S HN 0.638 8.945 8.310 -0.004 0.000 0.507 207 Q N 0.171 119.976 119.800 0.008 0.000 2.500 207 Q HA -0.074 nan 4.340 nan 0.000 0.213 207 Q C 0.598 176.613 176.000 0.024 0.000 0.974 207 Q CA 1.914 57.728 55.803 0.019 0.000 0.918 207 Q CB -0.881 27.869 28.738 0.020 0.000 0.980 207 Q HN 0.273 8.507 8.270 0.005 0.039 0.505 208 K N -2.779 117.627 120.400 0.009 0.000 2.373 208 K HA 0.295 nan 4.320 nan 0.000 0.202 208 K C 0.023 176.624 176.600 0.001 0.000 1.025 208 K CA -0.629 55.663 56.287 0.009 0.000 1.115 208 K CB 0.363 32.851 32.500 -0.019 0.000 0.858 208 K HN -0.519 7.566 8.250 -0.001 0.164 0.525 209 A N 1.186 124.005 122.820 -0.003 0.000 1.902 209 A HA -0.237 nan 4.320 nan 0.000 0.217 209 A C 1.512 179.070 177.584 -0.043 0.000 1.181 209 A CA 3.372 55.394 52.037 -0.024 0.000 0.623 209 A CB -0.836 18.153 19.000 -0.019 0.000 0.818 209 A HN -0.127 7.849 8.150 0.005 0.176 0.443 210 L N -2.511 118.704 121.223 -0.014 0.000 2.093 210 L HA -0.373 nan 4.340 nan 0.000 0.208 210 L C 1.777 178.533 176.870 -0.191 0.000 1.085 210 L CA 2.764 57.556 54.840 -0.079 0.000 0.755 210 L CB -0.520 41.580 42.059 0.068 0.000 0.904 210 L HN 0.207 8.452 8.230 0.025 0.000 0.435 211 A N -0.894 121.956 122.820 0.051 0.000 1.898 211 A HA -0.290 nan 4.320 nan 0.000 0.216 211 A C 2.058 179.612 177.584 -0.050 0.000 1.181 211 A CA 2.789 54.899 52.037 0.121 0.000 0.620 211 A CB -0.821 18.297 19.000 0.196 0.000 0.819 211 A HN -0.368 7.851 8.150 0.115 0.000 0.442 212 L N -1.347 119.835 121.223 -0.069 0.000 2.017 212 L HA -0.402 nan 4.340 nan 0.000 0.208 212 L C 1.770 178.561 176.870 -0.131 0.000 1.073 212 L CA 3.175 57.957 54.840 -0.098 0.000 0.745 212 L CB -0.395 41.610 42.059 -0.091 0.000 0.894 212 L HN 0.050 8.252 8.230 -0.046 0.000 0.432 213 Q N -0.953 118.753 119.800 -0.157 0.000 2.050 213 Q HA -0.383 nan 4.340 nan 0.000 0.202 213 Q C 2.305 178.163 176.000 -0.236 0.000 0.980 213 Q CA 3.484 59.181 55.803 -0.176 0.000 0.840 213 Q CB -0.080 28.546 28.738 -0.187 0.000 0.898 213 Q HN -0.135 8.048 8.270 -0.146 0.000 0.424 214 A N -1.695 120.893 122.820 -0.386 0.000 1.972 214 A HA -0.227 nan 4.320 nan 0.000 0.219 214 A C 1.349 178.808 177.584 -0.208 0.000 1.169 214 A CA 2.428 54.192 52.037 -0.456 0.000 0.635 214 A CB -0.685 17.776 19.000 -0.899 0.000 0.810 214 A HN -0.035 7.838 8.150 -0.461 0.000 0.446 215 A N -3.100 119.637 122.820 -0.138 0.000 1.935 215 A HA -0.114 nan 4.320 nan 0.000 0.214 215 A C 1.335 178.877 177.584 -0.070 0.000 1.178 215 A CA 2.236 54.229 52.037 -0.073 0.000 0.640 215 A CB 0.580 19.541 19.000 -0.066 0.000 0.825 215 A HN -0.350 7.583 8.150 -0.156 0.124 0.447 216 V N -2.241 117.621 119.914 -0.087 0.000 2.492 216 V HA -0.158 nan 4.120 nan 0.000 0.241 216 V C 1.750 177.847 176.094 0.004 0.000 1.041 216 V CA 2.744 65.014 62.300 -0.051 0.000 1.057 216 V CB 0.565 32.338 31.823 -0.084 0.000 0.711 216 V HN 0.008 8.133 8.190 -0.109 0.000 0.468 217 E N -1.797 118.384 120.200 -0.031 0.000 2.307 217 E HA 0.040 nan 4.350 nan 0.000 0.195 217 E C 0.967 177.533 176.600 -0.056 0.000 0.975 217 E CA 0.146 56.529 56.400 -0.027 0.000 0.878 217 E CB 1.166 30.844 29.700 -0.037 0.000 0.845 217 E HN 0.097 8.415 8.360 -0.070 0.000 0.488 218 G N 0.231 108.972 108.800 -0.098 0.000 2.631 218 G HA2 -0.151 nan 3.960 nan 0.000 0.271 218 G HA3 -0.151 nan 3.960 nan 0.000 0.271 218 G C -0.882 173.984 174.900 -0.057 0.000 1.302 218 G CA -0.003 45.031 45.100 -0.109 0.000 1.002 218 G HN -0.650 7.567 8.290 -0.121 0.000 0.519 219 C N -1.526 117.750 119.300 -0.041 0.000 2.349 219 C HA 0.216 nan 4.460 nan 0.000 0.361 219 C C -0.265 174.736 174.990 0.020 0.000 1.189 219 C CA -0.461 58.553 59.018 -0.005 0.000 2.155 219 C CB 2.361 30.102 27.740 0.003 0.000 2.336 219 C HN -0.098 8.098 8.230 -0.057 0.000 0.540 220 V N 1.739 121.674 119.914 0.034 0.000 2.485 220 V HA -0.086 nan 4.120 nan 0.000 0.287 220 V C -0.865 175.280 176.094 0.084 0.000 1.022 220 V CA 1.212 63.546 62.300 0.057 0.000 1.067 220 V CB -0.641 31.210 31.823 0.046 0.000 0.967 220 V HN 0.439 8.644 8.190 0.026 0.000 0.479 221 N N 6.530 125.311 118.700 0.135 0.000 2.431 221 N HA 0.218 nan 4.740 nan 0.000 0.275 221 N C -0.948 174.728 175.510 0.277 0.000 1.091 221 N CA -0.662 52.508 53.050 0.201 0.000 0.922 221 N CB 2.515 41.135 38.487 0.223 0.000 1.666 221 N HN -0.202 8.265 8.380 0.144 0.000 0.484 222 H N -0.438 118.680 119.070 0.080 0.000 2.543 222 H HA -0.209 nan 4.556 nan 0.000 0.286 222 H C 0.979 176.335 175.328 0.046 0.000 1.037 222 H CA 2.171 58.254 56.048 0.059 0.000 1.250 222 H CB -0.136 29.648 29.762 0.035 0.000 1.373 222 H HN 0.722 9.251 8.280 0.415 0.000 0.580 223 M N -1.385 118.168 119.600 -0.078 0.000 2.254 223 M HA -0.241 nan 4.480 nan 0.000 0.265 223 M C 0.310 176.458 176.300 -0.252 0.000 1.066 223 M CA 1.308 56.459 55.300 -0.248 0.000 1.123 223 M CB -0.054 32.453 32.600 -0.155 0.000 1.388 223 M HN -0.498 8.046 8.290 0.195 -0.137 0.425 224 W N -0.638 120.651 121.300 -0.018 0.000 2.351 224 W HA 0.149 nan 4.660 nan 0.000 0.320 224 W C -0.057 176.461 176.519 -0.003 0.000 0.947 224 W CA -0.971 56.368 57.345 -0.011 0.000 1.565 224 W CB -1.013 28.442 29.460 -0.008 0.000 1.409 224 W HN -0.586 7.973 8.180 0.337 -0.176 0.399 225 T N 7.475 122.095 114.554 0.110 0.000 2.685 225 T HA -0.503 nan 4.350 nan 0.000 0.268 225 T C 2.032 176.784 174.700 0.087 0.000 1.034 225 T CA 4.528 66.678 62.100 0.084 0.000 1.149 225 T CB -0.691 68.201 68.868 0.039 0.000 0.860 225 T HN 0.501 8.754 8.240 0.021 0.000 0.449 226 I N 0.900 121.525 120.570 0.092 0.000 2.300 226 I HA -0.442 nan 4.170 nan 0.000 0.252 226 I C 1.063 177.214 176.117 0.056 0.000 1.119 226 I CA 1.980 63.312 61.300 0.053 0.000 1.384 226 I CB -0.116 37.920 38.000 0.059 0.000 1.062 226 I HN -0.124 8.144 8.210 0.109 0.007 0.426 227 S N 1.051 116.812 115.700 0.102 0.000 2.447 227 S HA -0.233 nan 4.470 nan 0.000 0.233 227 S C 2.122 176.760 174.600 0.063 0.000 1.006 227 S CA 2.978 61.219 58.200 0.069 0.000 0.957 227 S CB -0.692 62.560 63.200 0.087 0.000 0.773 227 S HN 0.120 8.399 8.310 0.171 0.135 0.507 228 C N -0.844 118.501 119.300 0.075 0.000 2.449 228 C HA 0.044 nan 4.460 nan 0.000 0.283 228 C C 1.769 176.800 174.990 0.069 0.000 1.453 228 C CA 0.653 59.714 59.018 0.071 0.000 1.779 228 C CB -1.748 26.038 27.740 0.075 0.000 1.779 228 C HN 0.033 8.160 8.230 0.085 0.154 0.546 229 L N 0.730 121.983 121.223 0.051 0.000 2.456 229 L HA -0.310 nan 4.340 nan 0.000 0.224 229 L C 2.434 179.354 176.870 0.083 0.000 1.148 229 L CA 2.011 56.884 54.840 0.056 0.000 0.825 229 L CB -0.676 41.377 42.059 -0.010 0.000 0.937 229 L HN -0.345 7.751 8.230 0.037 0.157 0.450 230 Q N -0.319 119.518 119.800 0.062 0.000 2.291 230 Q HA -0.283 nan 4.340 nan 0.000 0.206 230 Q C 1.319 177.362 176.000 0.071 0.000 0.976 230 Q CA 2.623 58.462 55.803 0.060 0.000 0.875 230 Q CB 0.061 28.826 28.738 0.045 0.000 0.927 230 Q HN -0.270 7.872 8.270 0.051 0.159 0.450 231 L N -3.867 117.402 121.223 0.077 0.000 2.592 231 L HA 0.042 nan 4.340 nan 0.000 0.227 231 L C -0.059 176.851 176.870 0.066 0.000 1.127 231 L CA -0.414 54.462 54.840 0.060 0.000 0.884 231 L CB 0.586 42.673 42.059 0.047 0.000 1.065 231 L HN -0.549 7.584 8.230 0.081 0.146 0.457 232 H N 2.572 121.657 119.070 0.024 0.000 2.610 232 H HA 0.147 nan 4.556 nan 0.000 0.336 232 H C -1.141 174.208 175.328 0.036 0.000 1.087 232 H CA -0.757 55.307 56.048 0.027 0.000 1.405 232 H CB 2.015 31.791 29.762 0.023 0.000 1.460 232 H HN -0.512 7.671 8.280 0.188 0.209 0.538 233 P HA -0.140 nan 4.420 nan 0.000 0.218 233 P C -0.592 176.772 177.300 0.107 0.000 1.148 233 P CA 1.123 64.173 63.100 -0.083 0.000 0.822 233 P CB 0.554 32.150 31.700 -0.173 0.000 0.784 234 K N -1.725 118.887 120.400 0.354 0.000 2.803 234 K HA 0.186 nan 4.320 nan 0.000 0.229 234 K C -2.575 174.203 176.600 0.297 0.000 1.084 234 K CA -0.068 56.403 56.287 0.307 0.000 1.063 234 K CB 1.280 33.934 32.500 0.257 0.000 1.254 234 K HN -0.179 8.436 8.250 0.649 0.024 0.551 235 A N 2.590 125.516 122.820 0.176 0.000 2.355 235 A HA 0.979 nan 4.320 nan 0.000 0.324 235 A C -2.037 175.547 177.584 -0.000 0.000 1.117 235 A CA -1.957 50.094 52.037 0.024 0.000 0.785 235 A CB 3.146 22.139 19.000 -0.011 0.000 1.254 235 A HN 0.417 8.665 8.150 0.163 0.000 0.453 236 I N 0.340 120.883 120.570 -0.045 0.000 2.619 236 I HA 0.666 nan 4.170 nan 0.000 0.292 236 I C -1.702 174.333 176.117 -0.137 0.000 1.100 236 I CA -1.036 60.206 61.300 -0.096 0.000 1.043 236 I CB 3.888 41.837 38.000 -0.085 0.000 1.239 236 I HN 0.703 8.882 8.210 -0.052 0.000 0.420 237 M N 4.347 123.822 119.600 -0.208 0.000 2.311 237 M HA 0.764 nan 4.480 nan 0.000 0.325 237 M C -1.700 174.433 176.300 -0.278 0.000 1.061 237 M CA -1.808 53.365 55.300 -0.211 0.000 0.957 237 M CB 1.832 34.294 32.600 -0.230 0.000 1.646 237 M HN 0.673 8.706 8.290 -0.252 0.105 0.434 238 V N 2.662 122.437 119.914 -0.232 0.000 2.444 238 V HA 0.760 nan 4.120 nan 0.000 0.294 238 V C -1.817 174.160 176.094 -0.194 0.000 1.022 238 V CA -1.409 60.725 62.300 -0.277 0.000 0.850 238 V CB 1.286 32.995 31.823 -0.190 0.000 0.992 238 V HN 0.848 8.937 8.190 -0.169 0.000 0.426 239 C N 4.139 123.318 119.300 -0.202 0.000 3.080 239 C HA 0.998 nan 4.460 nan 0.000 0.307 239 C C -1.525 173.399 174.990 -0.110 0.000 1.311 239 C CA -3.033 55.902 59.018 -0.139 0.000 1.533 239 C CB 3.712 31.368 27.740 -0.139 0.000 1.970 239 C HN 0.933 9.013 8.230 -0.251 0.000 0.467 240 D N 0.120 120.474 120.400 -0.076 0.000 2.478 240 D HA 0.222 nan 4.640 nan 0.000 0.263 240 D C 0.608 176.878 176.300 -0.050 0.000 1.153 240 D CA -2.011 51.956 54.000 -0.055 0.000 1.038 240 D CB 1.250 42.028 40.800 -0.036 0.000 1.120 240 D HN -0.145 8.181 8.370 -0.072 0.000 0.564 241 E N -0.602 119.577 120.200 -0.036 0.000 2.077 241 E HA -0.148 nan 4.350 nan 0.000 0.193 241 E C 0.059 176.644 176.600 -0.026 0.000 0.989 241 E CA 4.594 60.977 56.400 -0.029 0.000 0.800 241 E CB -1.027 28.660 29.700 -0.020 0.000 0.746 241 E HN -0.076 8.153 8.360 -0.030 0.112 0.452 242 P HA -0.120 nan 4.420 nan 0.000 0.221 242 P C 1.247 178.534 177.300 -0.022 0.000 1.145 242 P CA 2.244 65.333 63.100 -0.017 0.000 0.795 242 P CB -0.440 31.252 31.700 -0.013 0.000 0.775 243 S N -3.660 112.022 115.700 -0.031 0.000 2.561 243 S HA -0.081 nan 4.470 nan 0.000 0.225 243 S C 1.209 175.783 174.600 -0.043 0.000 0.977 243 S CA 2.343 60.520 58.200 -0.038 0.000 0.926 243 S CB -0.209 62.961 63.200 -0.050 0.000 0.769 243 S HN -0.431 7.970 8.310 -0.036 -0.113 0.533 244 T N -3.087 111.444 114.554 -0.039 0.000 3.107 244 T HA 0.296 nan 4.350 nan 0.000 0.249 244 T C 1.602 176.286 174.700 -0.026 0.000 1.096 244 T CA 0.352 62.431 62.100 -0.036 0.000 1.012 244 T CB -0.198 68.652 68.868 -0.030 0.000 0.977 244 T HN -0.307 7.756 8.240 -0.035 0.157 0.527 245 M N 1.735 121.321 119.600 -0.023 0.000 2.192 245 M HA -0.273 nan 4.480 nan 0.000 0.259 245 M C 1.102 177.390 176.300 -0.021 0.000 1.071 245 M CA 2.194 57.483 55.300 -0.018 0.000 1.082 245 M CB -1.315 31.277 32.600 -0.014 0.000 1.373 245 M HN -0.499 7.710 8.290 -0.024 0.067 0.408 246 E N -4.007 116.174 120.200 -0.031 0.000 2.474 246 E HA 0.056 nan 4.350 nan 0.000 0.195 246 E C 0.049 176.625 176.600 -0.040 0.000 1.039 246 E CA -0.269 56.108 56.400 -0.039 0.000 0.881 246 E CB 0.371 30.037 29.700 -0.058 0.000 0.970 246 E HN 0.026 8.329 8.360 -0.035 0.035 0.486 247 L N -0.271 120.935 121.223 -0.029 0.000 2.439 247 L HA 0.001 nan 4.340 nan 0.000 0.261 247 L C -0.124 176.744 176.870 -0.004 0.000 1.153 247 L CA -0.333 54.498 54.840 -0.014 0.000 0.808 247 L CB 0.814 42.877 42.059 0.006 0.000 1.126 247 L HN -0.476 7.572 8.230 -0.026 0.167 0.460 248 K N 0.244 120.646 120.400 0.003 0.000 2.237 248 K HA 0.030 nan 4.320 nan 0.000 0.270 248 K C 1.399 178.007 176.600 0.013 0.000 1.015 248 K CA -0.289 55.998 56.287 0.000 0.000 0.949 248 K CB 0.801 33.297 32.500 -0.007 0.000 0.976 248 K HN 0.121 8.762 8.250 0.007 -0.386 0.472 249 V N 3.911 123.829 119.914 0.007 0.000 2.324 249 V HA -0.441 nan 4.120 nan 0.000 0.250 249 V C 1.709 177.815 176.094 0.020 0.000 1.060 249 V CA 3.999 66.306 62.300 0.012 0.000 1.042 249 V CB -0.689 31.137 31.823 0.004 0.000 0.650 249 V HN 0.675 8.865 8.190 -0.000 0.000 0.450 250 K N -3.569 116.837 120.400 0.010 0.000 2.211 250 K HA -0.249 nan 4.320 nan 0.000 0.203 250 K C 2.203 178.822 176.600 0.031 0.000 1.050 250 K CA 2.927 59.218 56.287 0.008 0.000 0.945 250 K CB -0.995 31.492 32.500 -0.022 0.000 0.732 250 K HN 0.350 8.601 8.250 -0.000 -0.001 0.451 251 T N 3.786 118.369 114.554 0.049 0.000 2.737 251 T HA -0.174 nan 4.350 nan 0.000 0.265 251 T C 1.835 176.673 174.700 0.229 0.000 1.038 251 T CA 4.261 66.434 62.100 0.122 0.000 1.144 251 T CB -0.407 68.549 68.868 0.147 0.000 0.866 251 T HN -0.496 7.621 8.240 0.035 0.143 0.434 252 L N 1.199 122.518 121.223 0.161 0.000 2.083 252 L HA -0.277 nan 4.340 nan 0.000 0.209 252 L C 1.305 178.241 176.870 0.111 0.000 1.083 252 L CA 2.753 57.681 54.840 0.147 0.000 0.752 252 L CB -0.323 41.778 42.059 0.071 0.000 0.899 252 L HN -0.406 7.887 8.230 0.105 0.000 0.433 253 R N -1.406 119.139 120.500 0.075 0.000 2.092 253 R HA -0.388 nan 4.340 nan 0.000 0.231 253 R C 1.986 178.310 176.300 0.039 0.000 1.119 253 R CA 3.476 59.603 56.100 0.045 0.000 0.970 253 R CB -0.195 30.124 30.300 0.033 0.000 0.864 253 R HN -0.194 8.118 8.270 0.070 0.000 0.440 254 Y N 0.942 121.175 120.300 -0.111 0.000 2.114 254 Y HA -0.398 nan 4.550 nan 0.000 0.284 254 Y C 1.851 177.592 175.900 -0.265 0.000 1.143 254 Y CA 3.351 61.305 58.100 -0.243 0.000 1.135 254 Y CB -0.089 38.118 38.460 -0.422 0.000 0.980 254 Y HN -0.258 8.020 8.280 0.138 0.085 0.499 255 F N -3.068 116.771 119.950 -0.186 0.000 2.234 255 F HA -0.386 nan 4.527 nan 0.000 0.299 255 F C 2.367 178.037 175.800 -0.216 0.000 1.087 255 F CA 4.048 61.881 58.000 -0.279 0.000 1.340 255 F CB -0.608 38.315 39.000 -0.129 0.000 1.031 255 F HN -0.320 7.977 8.300 -0.004 0.000 0.500 256 N N -0.844 117.865 118.700 0.014 0.000 2.120 256 N HA -0.305 nan 4.740 nan 0.000 0.188 256 N C 1.674 177.149 175.510 -0.059 0.000 1.024 256 N CA 3.521 56.559 53.050 -0.020 0.000 0.852 256 N CB -0.090 38.394 38.487 -0.006 0.000 1.003 256 N HN -0.386 8.022 8.380 0.047 0.000 0.424 257 E N -0.724 119.417 120.200 -0.098 0.000 2.047 257 E HA -0.262 nan 4.350 nan 0.000 0.191 257 E C 2.882 179.400 176.600 -0.135 0.000 0.987 257 E CA 2.431 58.770 56.400 -0.102 0.000 0.799 257 E CB 0.158 29.800 29.700 -0.096 0.000 0.752 257 E HN -0.600 7.696 8.360 -0.107 0.000 0.449 258 L N -1.101 119.969 121.223 -0.255 0.000 2.127 258 L HA -0.262 nan 4.340 nan 0.000 0.211 258 L C 1.187 177.995 176.870 -0.103 0.000 1.089 258 L CA 2.757 57.452 54.840 -0.241 0.000 0.757 258 L CB 0.227 42.005 42.059 -0.469 0.000 0.899 258 L HN -0.050 7.954 8.230 -0.377 0.000 0.434 259 E N -4.661 115.495 120.200 -0.073 0.000 2.501 259 E HA 0.149 nan 4.350 nan 0.000 0.201 259 E C 0.991 177.584 176.600 -0.011 0.000 1.016 259 E CA -0.318 56.064 56.400 -0.029 0.000 0.920 259 E CB -0.099 29.565 29.700 -0.061 0.000 1.023 259 E HN -0.233 8.055 8.360 -0.090 0.018 0.474 260 A N 0.915 123.723 122.820 -0.021 0.000 1.948 260 A HA -0.306 nan 4.320 nan 0.000 0.220 260 A C 1.469 179.066 177.584 0.022 0.000 1.177 260 A CA 3.655 55.690 52.037 -0.004 0.000 0.636 260 A CB -0.662 18.331 19.000 -0.012 0.000 0.815 260 A HN -0.508 7.439 8.150 -0.041 0.178 0.449 261 E N -3.623 116.594 120.200 0.028 0.000 2.418 261 E HA -0.178 nan 4.350 nan 0.000 0.197 261 E C 0.892 177.540 176.600 0.080 0.000 1.026 261 E CA 1.416 57.843 56.400 0.045 0.000 0.862 261 E CB -0.172 29.550 29.700 0.037 0.000 0.799 261 E HN 0.478 8.832 8.360 0.016 0.016 0.518 262 N N -2.206 116.561 118.700 0.111 0.000 2.230 262 N HA 0.111 nan 4.740 nan 0.000 0.202 262 N C -0.423 175.281 175.510 0.323 0.000 1.119 262 N CA 0.257 53.436 53.050 0.216 0.000 0.851 262 N CB 1.252 39.901 38.487 0.271 0.000 0.990 262 N HN -0.160 8.075 8.380 0.081 0.194 0.497 263 I N -6.052 114.632 120.570 0.190 0.000 3.569 263 I HA 0.307 nan 4.170 nan 0.000 0.334 263 I C -1.574 174.632 176.117 0.148 0.000 1.570 263 I CA -1.229 60.189 61.300 0.197 0.000 1.082 263 I CB -0.404 37.622 38.000 0.044 0.000 1.323 263 I HN -0.993 7.289 8.210 0.120 0.000 0.489 264 K N 1.690 122.167 120.400 0.128 0.000 2.397 264 K HA 0.268 nan 4.320 nan 0.000 0.253 264 K C -0.291 176.350 176.600 0.068 0.000 0.932 264 K CA -1.083 55.253 56.287 0.083 0.000 0.795 264 K CB 1.378 33.911 32.500 0.054 0.000 1.159 264 K HN -0.411 7.921 8.250 0.137 0.000 0.424 265 G N 3.810 112.644 108.800 0.057 0.000 2.935 265 G HA2 -0.158 nan 3.960 nan 0.000 0.213 265 G HA3 -0.158 nan 3.960 nan 0.000 0.213 265 G C -1.347 173.579 174.900 0.043 0.000 0.984 265 G CA 0.136 45.258 45.100 0.037 0.000 0.790 265 G HN 0.367 8.691 8.290 0.058 0.000 0.538 266 L N 0.000 121.263 121.223 0.067 0.000 2.949 266 L HA 0.000 nan 4.340 nan 0.000 0.249 266 L CA 0.000 54.883 54.840 0.071 0.000 0.813 266 L CB 0.000 42.132 42.059 0.122 0.000 0.961 266 L HN 0.000 8.189 8.230 0.078 0.088 0.502