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 1r1z_1_D DATA FIRST_RESID 25 DATA SEQUENCE HHHHSSGLVP RGSHMAGTQA XXXXXXHRRF EYKYSFKGPH LVQSDGTVPF DATA SEQUENCE WAHAGNAIPS ADQIRIAPSL KSQRGSVWTK TKAAFENWEV EVTFRVTGRG DATA SEQUENCE RIGADGLAIW YTENQGLDGP VFGSADMWNG VGIFFDSFDN DGKKNNPAIV DATA SEQUENCE VVGNNGQINY DHQNDGATQA LAScQRDFRN KPYPVRAKIT YYQKTLTVMI DATA SEQUENCE NNGFTPDKND YEFcAKVENM VIPTQGHFGI SAATGGLADD HDVLSFLTFQ DATA SEQUENCE LTE 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 25 H HA 0.000 nan 4.556 nan 0.000 0.296 25 H C 0.000 175.454 175.328 0.211 0.000 0.993 25 H CA 0.000 56.097 56.048 0.081 0.000 1.023 25 H CB 0.000 29.806 29.762 0.074 0.000 1.292 26 H N 2.286 121.393 119.070 0.060 0.000 4.624 26 H HA -0.150 4.408 4.556 0.003 0.000 0.308 26 H C -1.747 173.596 175.328 0.024 0.000 0.677 26 H CA -0.089 55.977 56.048 0.030 0.000 0.838 26 H CB -1.043 28.742 29.762 0.039 0.000 1.079 26 H HN 0.733 nan 8.280 nan 0.000 0.326 27 H N 3.656 122.599 119.070 -0.213 0.000 2.790 27 H HA 0.060 4.618 4.556 0.003 0.000 0.358 27 H C 0.819 175.975 175.328 -0.286 0.000 1.103 27 H CA 0.421 56.366 56.048 -0.172 0.000 1.426 27 H CB 0.487 30.229 29.762 -0.034 0.000 1.424 27 H HN 0.502 nan 8.280 nan 0.000 0.599 28 H N 1.560 120.627 119.070 -0.005 0.000 2.848 28 H HA -0.020 4.538 4.556 0.003 0.000 0.341 28 H C 0.411 175.746 175.328 0.011 0.000 1.060 28 H CA 0.569 56.595 56.048 -0.037 0.000 1.444 28 H CB 1.023 30.793 29.762 0.013 0.000 1.446 28 H HN 0.525 nan 8.280 nan 0.000 0.583 29 S N 1.621 117.504 115.700 0.305 0.000 2.575 29 S HA -0.035 4.437 4.470 0.003 0.000 0.230 29 S C 0.999 175.722 174.600 0.206 0.000 1.062 29 S CA -0.085 58.230 58.200 0.193 0.000 0.913 29 S CB 0.414 63.697 63.200 0.140 0.000 0.837 29 S HN 0.545 nan 8.310 nan 0.000 0.487 30 S N 1.915 117.812 115.700 0.329 0.000 4.183 30 S HA 0.553 5.025 4.470 0.003 0.000 0.195 30 S C -0.048 174.659 174.600 0.178 0.000 1.421 30 S CA -0.223 58.115 58.200 0.229 0.000 0.920 30 S CB -0.736 62.615 63.200 0.251 0.000 1.525 30 S HN 0.494 nan 8.310 nan 0.000 0.447 31 G N 2.493 111.344 108.800 0.086 0.000 2.753 31 G HA2 0.510 4.472 3.960 0.003 0.000 0.297 31 G HA3 0.510 4.472 3.960 0.003 0.000 0.297 31 G C -0.708 174.188 174.900 -0.006 0.000 1.430 31 G CA -0.998 44.083 45.100 -0.031 0.000 1.040 31 G HN 0.598 nan 8.290 nan 0.000 0.530 32 L N 0.898 122.136 121.223 0.025 0.000 2.475 32 L HA 0.552 4.894 4.340 0.003 0.000 0.253 32 L C 1.658 178.526 176.870 -0.002 0.000 1.198 32 L CA -0.998 53.861 54.840 0.031 0.000 0.814 32 L CB 0.303 42.401 42.059 0.064 0.000 1.134 32 L HN 0.367 nan 8.230 nan 0.000 0.478 33 V N -3.376 116.544 119.914 0.010 0.000 2.427 33 V HA -0.030 4.092 4.120 0.003 0.000 0.248 33 V C -0.494 175.610 176.094 0.017 0.000 1.051 33 V CA 0.883 63.186 62.300 0.005 0.000 1.048 33 V CB -2.329 29.499 31.823 0.007 0.000 0.666 33 V HN 0.781 nan 8.190 nan 0.000 0.456 34 P HA -0.081 nan 4.420 nan 0.000 0.217 34 P C 1.834 179.198 177.300 0.107 0.000 1.150 34 P CA 1.325 64.458 63.100 0.056 0.000 0.832 34 P CB -0.132 31.597 31.700 0.048 0.000 0.787 35 R N -0.763 119.793 120.500 0.094 0.000 2.115 35 R HA 0.040 4.382 4.340 0.003 0.000 0.226 35 R C 2.420 178.708 176.300 -0.020 0.000 1.100 35 R CA 1.371 57.530 56.100 0.098 0.000 0.980 35 R CB -1.276 29.068 30.300 0.073 0.000 0.875 35 R HN 0.235 nan 8.270 nan 0.000 0.445 36 G N 0.190 108.955 108.800 -0.058 0.000 2.446 36 G HA2 -0.311 3.651 3.960 0.003 0.000 0.217 36 G HA3 -0.311 3.651 3.960 0.003 0.000 0.217 36 G C 1.498 176.401 174.900 0.004 0.000 1.168 36 G CA 1.047 46.114 45.100 -0.056 0.000 0.771 36 G HN 0.306 nan 8.290 nan 0.000 0.551 37 S N -0.329 115.394 115.700 0.038 0.000 2.353 37 S HA -0.228 4.244 4.470 0.003 0.000 0.222 37 S C 2.232 176.902 174.600 0.117 0.000 1.035 37 S CA 1.716 59.951 58.200 0.059 0.000 1.025 37 S CB -0.550 62.682 63.200 0.053 0.000 0.902 37 S HN 0.586 nan 8.310 nan 0.000 0.440 38 H N 1.187 120.273 119.070 0.027 0.000 2.357 38 H HA -0.012 4.546 4.556 0.003 0.000 0.296 38 H C 1.233 176.586 175.328 0.041 0.000 1.108 38 H CA 1.893 57.974 56.048 0.055 0.000 1.273 38 H CB -0.293 29.524 29.762 0.092 0.000 1.367 38 H HN 0.355 nan 8.280 nan 0.000 0.498 39 M N -0.160 119.478 119.600 0.063 0.000 2.637 39 M HA 0.273 4.755 4.480 0.003 0.000 0.286 39 M C 1.891 178.137 176.300 -0.090 0.000 1.246 39 M CA 0.368 55.621 55.300 -0.078 0.000 0.978 39 M CB -0.070 32.478 32.600 -0.088 0.000 1.417 39 M HN 0.294 nan 8.290 nan 0.000 0.487 40 A N 0.979 123.791 122.820 -0.013 0.000 1.865 40 A HA -0.062 4.260 4.320 0.003 0.000 0.217 40 A C 2.217 179.782 177.584 -0.031 0.000 1.191 40 A CA 2.252 54.281 52.037 -0.012 0.000 0.623 40 A CB -1.210 17.797 19.000 0.011 0.000 0.826 40 A HN 0.555 nan 8.150 nan 0.000 0.444 41 G N -1.591 107.189 108.800 -0.033 0.000 2.498 41 G HA2 -0.044 3.918 3.960 0.003 0.000 0.219 41 G HA3 -0.044 3.918 3.960 0.003 0.000 0.219 41 G C 1.360 176.224 174.900 -0.059 0.000 1.119 41 G CA 1.627 46.708 45.100 -0.033 0.000 0.766 41 G HN 0.509 nan 8.290 nan 0.000 0.552 42 T N 0.144 114.601 114.554 -0.162 0.000 3.031 42 T HA 0.022 4.374 4.350 0.003 0.000 0.254 42 T C 2.315 176.907 174.700 -0.180 0.000 1.060 42 T CA 0.572 62.495 62.100 -0.294 0.000 1.135 42 T CB 0.053 68.382 68.868 -0.897 0.000 0.896 42 T HN 0.219 nan 8.240 nan 0.000 0.472 43 Q N 1.126 120.864 119.800 -0.104 0.000 2.137 43 Q HA 0.262 4.604 4.340 0.003 0.000 0.198 43 Q C 1.530 177.621 176.000 0.152 0.000 0.960 43 Q CA 0.533 56.407 55.803 0.118 0.000 0.847 43 Q CB -0.231 28.598 28.738 0.151 0.000 0.915 43 Q HN 0.544 nan 8.270 nan 0.000 0.448 52 R N 2.337 122.938 120.500 0.169 0.000 2.234 52 R HA 0.272 4.614 4.340 0.003 0.000 0.324 52 R C 0.001 176.414 176.300 0.189 0.000 1.054 52 R CA -0.266 55.909 56.100 0.126 0.000 0.912 52 R CB 1.312 31.609 30.300 -0.006 0.000 1.030 52 R HN 0.181 nan 8.270 nan 0.000 0.455 53 R N 4.243 124.876 120.500 0.223 0.000 2.451 53 R HA 0.171 4.513 4.340 0.003 0.000 0.307 53 R C -1.112 175.327 176.300 0.231 0.000 0.965 53 R CA -0.800 55.401 56.100 0.168 0.000 0.865 53 R CB 0.769 31.077 30.300 0.013 0.000 1.174 53 R HN 0.368 nan 8.270 nan 0.000 0.455 54 F N 3.809 123.809 119.950 0.083 0.000 2.543 54 F HA 0.115 4.644 4.527 0.003 0.000 0.375 54 F C 0.244 175.990 175.800 -0.090 0.000 1.075 54 F CA 0.007 57.896 58.000 -0.185 0.000 1.225 54 F CB 0.771 39.704 39.000 -0.112 0.000 1.099 54 F HN 0.388 nan 8.300 nan 0.000 0.561 55 E N 7.604 127.337 120.200 -0.779 0.000 2.206 55 E HA -0.055 4.297 4.350 0.003 0.000 0.244 55 E C 0.836 176.992 176.600 -0.739 0.000 1.055 55 E CA -0.199 55.930 56.400 -0.451 0.000 0.970 55 E CB -0.123 29.530 29.700 -0.078 0.000 1.256 55 E HN 0.942 nan 8.360 nan 0.000 0.456 56 Y N 2.943 122.530 120.300 -1.188 0.000 2.133 56 Y HA -0.357 4.195 4.550 0.003 0.000 0.279 56 Y C 1.596 177.197 175.900 -0.498 0.000 1.209 56 Y CA 1.633 59.201 58.100 -0.888 0.000 1.152 56 Y CB 0.383 38.444 38.460 -0.664 0.000 0.961 56 Y HN 0.080 nan 8.280 nan 0.000 0.512 57 K N -0.318 119.628 120.400 -0.756 0.000 2.486 57 K HA -0.088 4.234 4.320 0.003 0.000 0.194 57 K C -0.313 175.757 176.600 -0.883 0.000 1.033 57 K CA 0.862 56.441 56.287 -1.179 0.000 1.004 57 K CB -0.193 31.671 32.500 -1.061 0.000 0.798 57 K HN 0.519 nan 8.250 nan 0.000 0.495 58 Y N -0.240 119.975 120.300 -0.141 0.000 2.713 58 Y HA 0.264 4.816 4.550 0.003 0.000 0.269 58 Y C 0.115 176.222 175.900 0.346 0.000 1.106 58 Y CA -0.447 57.665 58.100 0.020 0.000 1.174 58 Y CB 0.895 39.385 38.460 0.050 0.000 1.186 58 Y HN -0.240 nan 8.280 nan 0.000 0.555 59 S N 0.652 116.696 115.700 0.573 0.000 2.588 59 S HA 0.795 5.267 4.470 0.003 0.000 0.275 59 S C -1.261 173.607 174.600 0.447 0.000 1.130 59 S CA -0.704 57.769 58.200 0.455 0.000 0.855 59 S CB 2.035 65.397 63.200 0.270 0.000 1.116 59 S HN 0.237 nan 8.310 nan 0.000 0.472 60 F N 0.024 120.053 119.950 0.133 0.000 2.654 60 F HA 0.874 5.403 4.527 0.003 0.000 0.308 60 F C -1.088 174.737 175.800 0.042 0.000 1.108 60 F CA -1.009 56.987 58.000 -0.007 0.000 0.957 60 F CB 1.143 39.955 39.000 -0.313 0.000 1.309 60 F HN 0.669 nan 8.300 nan 0.000 0.446 61 K N 0.942 121.544 120.400 0.337 0.000 2.642 61 K HA 0.727 5.049 4.320 0.003 0.000 0.290 61 K C -1.163 175.620 176.600 0.306 0.000 1.006 61 K CA -0.862 55.590 56.287 0.275 0.000 0.869 61 K CB 1.586 34.188 32.500 0.171 0.000 1.499 61 K HN 1.201 nan 8.250 nan 0.000 0.403 62 G N 0.901 109.828 108.800 0.211 0.000 2.528 62 G HA2 0.577 4.539 3.960 0.003 0.000 0.289 62 G HA3 0.577 4.539 3.960 0.003 0.000 0.289 62 G C -2.330 172.640 174.900 0.118 0.000 1.192 62 G CA -1.354 43.823 45.100 0.128 0.000 0.921 62 G HN 0.539 nan 8.290 nan 0.000 0.512 63 P HA 0.178 nan 4.420 nan 0.000 0.276 63 P C -0.567 176.642 177.300 -0.152 0.000 1.261 63 P CA -0.232 62.760 63.100 -0.180 0.000 0.800 63 P CB 0.447 31.951 31.700 -0.326 0.000 1.066 64 H N -1.321 117.728 119.070 -0.035 0.000 2.756 64 H HA -0.131 4.427 4.556 0.003 0.000 0.315 64 H C 1.124 176.483 175.328 0.050 0.000 1.210 64 H CA 0.371 56.410 56.048 -0.015 0.000 1.150 64 H CB -1.950 27.784 29.762 -0.048 0.000 1.463 64 H HN 0.383 nan 8.280 nan 0.000 0.427 65 L N -0.691 120.598 121.223 0.111 0.000 2.127 65 L HA -0.051 4.291 4.340 0.003 0.000 0.211 65 L C 1.033 177.929 176.870 0.043 0.000 1.089 65 L CA 1.345 56.251 54.840 0.110 0.000 0.757 65 L CB 0.291 42.375 42.059 0.042 0.000 0.899 65 L HN 0.209 nan 8.230 nan 0.000 0.434 66 V N -0.482 119.442 119.914 0.017 0.000 2.769 66 V HA 0.258 4.380 4.120 0.003 0.000 0.312 66 V C -0.184 175.914 176.094 0.008 0.000 1.058 66 V CA -0.800 61.484 62.300 -0.028 0.000 0.952 66 V CB 1.982 33.766 31.823 -0.065 0.000 1.019 66 V HN 0.195 nan 8.190 nan 0.000 0.445 67 Q N 1.052 120.843 119.800 -0.016 0.000 2.256 67 Q HA 0.230 4.572 4.340 0.003 0.000 0.232 67 Q C 1.282 177.279 176.000 -0.004 0.000 0.965 67 Q CA 0.293 56.090 55.803 -0.011 0.000 0.908 67 Q CB 1.231 29.950 28.738 -0.032 0.000 1.209 67 Q HN 0.965 nan 8.270 nan 0.000 0.489 68 S N 0.034 115.732 115.700 -0.003 0.000 2.493 68 S HA -0.161 4.311 4.470 0.003 0.000 0.243 68 S C 0.883 175.483 174.600 -0.001 0.000 0.991 68 S CA 1.620 59.819 58.200 -0.001 0.000 0.957 68 S CB -0.115 63.083 63.200 -0.004 0.000 0.756 68 S HN 0.773 nan 8.310 nan 0.000 0.521 69 D N -0.096 120.303 120.400 -0.002 0.000 2.363 69 D HA 0.243 4.885 4.640 0.003 0.000 0.214 69 D C 1.335 177.640 176.300 0.008 0.000 1.093 69 D CA 0.512 54.513 54.000 0.002 0.000 0.837 69 D CB -0.350 40.452 40.800 0.002 0.000 0.948 69 D HN 0.553 nan 8.370 nan 0.000 0.507 70 G N 0.446 109.246 108.800 0.000 0.000 2.175 70 G HA2 -0.253 3.709 3.960 0.003 0.000 0.244 70 G HA3 -0.253 3.709 3.960 0.003 0.000 0.244 70 G C 0.449 175.349 174.900 0.000 0.000 0.982 70 G CA 0.502 45.599 45.100 -0.005 0.000 0.641 70 G HN 0.787 nan 8.290 nan 0.000 0.527 71 T N -1.634 112.927 114.554 0.013 0.000 2.928 71 T HA 0.683 5.035 4.350 0.003 0.000 0.284 71 T C 0.150 174.829 174.700 -0.036 0.000 1.008 71 T CA -0.324 61.797 62.100 0.035 0.000 1.057 71 T CB 2.546 71.444 68.868 0.049 0.000 1.018 71 T HN 0.792 nan 8.240 nan 0.000 0.493 72 V N 3.974 123.866 119.914 -0.037 0.000 2.432 72 V HA 0.310 4.432 4.120 0.003 0.000 0.271 72 V C -2.135 173.919 176.094 -0.067 0.000 1.046 72 V CA -1.898 60.341 62.300 -0.101 0.000 0.945 72 V CB 0.412 32.099 31.823 -0.226 0.000 0.992 72 V HN 0.815 nan 8.190 nan 0.000 0.471 73 P HA 0.140 nan 4.420 nan 0.000 0.262 73 P C -0.022 176.985 177.300 -0.488 0.000 1.182 73 P CA 0.324 63.056 63.100 -0.615 0.000 0.761 73 P CB -0.046 31.049 31.700 -1.009 0.000 0.795 74 F N -1.034 118.964 119.950 0.080 0.000 2.656 74 F HA -0.179 4.349 4.527 0.003 0.000 0.381 74 F C -0.222 175.566 175.800 -0.019 0.000 0.603 74 F CA 0.461 58.450 58.000 -0.019 0.000 1.335 74 F CB -2.820 36.089 39.000 -0.151 0.000 1.836 74 F HN 0.304 nan 8.300 nan 0.000 0.290 75 W N 0.404 121.745 121.300 0.068 0.000 2.915 75 W HA 0.809 5.471 4.660 0.003 0.000 0.337 75 W C -0.249 176.306 176.519 0.060 0.000 1.102 75 W CA -1.093 56.300 57.345 0.080 0.000 1.224 75 W CB 1.646 31.134 29.460 0.048 0.000 1.416 75 W HN 0.171 nan 8.180 nan 0.000 0.503 76 A N 1.971 124.972 122.820 0.302 0.000 2.317 76 A HA 0.800 5.122 4.320 0.003 0.000 0.327 76 A C -1.098 176.634 177.584 0.246 0.000 1.178 76 A CA -0.538 51.605 52.037 0.177 0.000 0.817 76 A CB 0.262 19.303 19.000 0.070 0.000 1.189 76 A HN 0.775 nan 8.150 nan 0.000 0.489 77 H N -0.525 118.608 119.070 0.106 0.000 2.621 77 H HA 0.901 5.458 4.556 0.003 0.000 0.360 77 H C -0.378 174.993 175.328 0.072 0.000 1.163 77 H CA -0.439 55.662 56.048 0.088 0.000 1.194 77 H CB 1.734 31.504 29.762 0.013 0.000 1.649 77 H HN 0.852 nan 8.280 nan 0.000 0.532 78 A N 0.990 123.894 122.820 0.140 0.000 2.593 78 A HA 0.788 5.110 4.320 0.003 0.000 0.290 78 A C 0.650 178.289 177.584 0.092 0.000 1.126 78 A CA -0.352 51.720 52.037 0.059 0.000 0.695 78 A CB 0.764 19.788 19.000 0.039 0.000 1.290 78 A HN 1.712 nan 8.150 nan 0.000 0.414 79 G N 0.634 109.464 108.800 0.049 0.000 2.550 79 G HA2 -0.305 3.657 3.960 0.003 0.000 0.277 79 G HA3 -0.305 3.657 3.960 0.003 0.000 0.277 79 G C 0.314 175.247 174.900 0.055 0.000 1.190 79 G CA 0.814 45.941 45.100 0.044 0.000 0.971 79 G HN 1.248 nan 8.290 nan 0.000 0.559 80 N N 1.860 120.590 118.700 0.049 0.000 2.383 80 N HA 0.479 5.221 4.740 0.003 0.000 0.192 80 N C 0.778 176.319 175.510 0.051 0.000 1.141 80 N CA 0.460 53.537 53.050 0.045 0.000 0.851 80 N CB 0.385 38.892 38.487 0.032 0.000 0.976 80 N HN 0.905 nan 8.380 nan 0.000 0.465 81 A N 1.106 123.970 122.820 0.073 0.000 2.488 81 A HA 0.300 4.622 4.320 0.003 0.000 0.249 81 A C -0.087 177.497 177.584 0.000 0.000 1.083 81 A CA 0.147 52.212 52.037 0.047 0.000 0.768 81 A CB -0.030 19.016 19.000 0.078 0.000 1.017 81 A HN 0.234 nan 8.150 nan 0.000 0.496 82 I N 5.176 125.701 120.570 -0.075 0.000 2.439 82 I HA 0.294 4.466 4.170 0.003 0.000 0.283 82 I C -2.402 173.592 176.117 -0.205 0.000 1.023 82 I CA -2.041 59.175 61.300 -0.141 0.000 1.100 82 I CB 2.275 40.237 38.000 -0.063 0.000 1.238 82 I HN 0.454 nan 8.210 nan 0.000 0.445 83 P HA 0.297 nan 4.420 nan 0.000 0.282 83 P C -0.611 176.576 177.300 -0.188 0.000 1.249 83 P CA -0.124 62.795 63.100 -0.301 0.000 0.806 83 P CB 1.653 33.096 31.700 -0.430 0.000 0.984 84 S N 0.701 116.319 115.700 -0.136 0.000 2.903 84 S HA 0.661 5.133 4.470 0.003 0.000 0.314 84 S C 1.241 175.801 174.600 -0.066 0.000 1.177 84 S CA -0.134 58.014 58.200 -0.085 0.000 0.859 84 S CB 0.588 63.751 63.200 -0.062 0.000 1.265 84 S HN 0.309 nan 8.310 nan 0.000 0.584 85 A N 0.535 123.327 122.820 -0.046 0.000 1.940 85 A HA -0.034 4.288 4.320 0.003 0.000 0.219 85 A C 1.418 178.969 177.584 -0.056 0.000 1.176 85 A CA 1.991 54.002 52.037 -0.044 0.000 0.631 85 A CB -0.961 18.003 19.000 -0.060 0.000 0.814 85 A HN 0.782 nan 8.150 nan 0.000 0.446 86 D N -1.558 118.813 120.400 -0.049 0.000 2.388 86 D HA 0.099 4.741 4.640 0.003 0.000 0.208 86 D C 0.859 177.159 176.300 -0.000 0.000 1.035 86 D CA 0.806 54.786 54.000 -0.033 0.000 0.875 86 D CB 0.280 41.057 40.800 -0.038 0.000 0.984 86 D HN 0.833 nan 8.370 nan 0.000 0.508 87 Q N -0.358 119.434 119.800 -0.013 0.000 2.687 87 Q HA 0.405 4.747 4.340 0.003 0.000 0.295 87 Q C -1.615 174.349 176.000 -0.059 0.000 0.920 87 Q CA -0.730 55.074 55.803 0.002 0.000 0.766 87 Q CB 1.109 29.858 28.738 0.018 0.000 1.467 87 Q HN -0.114 nan 8.270 nan 0.000 0.415 88 I N 1.345 121.875 120.570 -0.068 0.000 2.330 88 I HA 0.415 4.587 4.170 0.003 0.000 0.289 88 I C -0.157 175.935 176.117 -0.041 0.000 1.001 88 I CA -0.652 60.572 61.300 -0.126 0.000 1.193 88 I CB 1.488 39.341 38.000 -0.246 0.000 1.345 88 I HN 0.533 nan 8.210 nan 0.000 0.461 89 R N 6.509 126.987 120.500 -0.037 0.000 2.325 89 R HA 0.253 4.595 4.340 0.003 0.000 0.323 89 R C 0.867 177.175 176.300 0.014 0.000 1.177 89 R CA -0.247 55.859 56.100 0.010 0.000 1.018 89 R CB 0.310 30.616 30.300 0.009 0.000 1.070 89 R HN 0.643 nan 8.270 nan 0.000 0.495 90 I N 2.142 122.736 120.570 0.041 0.000 2.202 90 I HA -0.052 4.120 4.170 0.003 0.000 0.242 90 I C 0.826 176.969 176.117 0.045 0.000 1.091 90 I CA 0.992 62.313 61.300 0.036 0.000 1.368 90 I CB -0.784 37.238 38.000 0.037 0.000 1.058 90 I HN 0.559 nan 8.210 nan 0.000 0.410 91 A N 2.724 125.591 122.820 0.079 0.000 2.446 91 A HA 0.627 4.949 4.320 0.003 0.000 0.282 91 A C -2.608 175.071 177.584 0.158 0.000 1.102 91 A CA -1.080 51.005 52.037 0.080 0.000 0.737 91 A CB 1.081 20.073 19.000 -0.013 0.000 1.212 91 A HN -0.074 nan 8.150 nan 0.000 0.434 92 P HA 0.177 nan 4.420 nan 0.000 0.276 92 P C 0.457 177.820 177.300 0.105 0.000 1.261 92 P CA -0.245 62.911 63.100 0.093 0.000 0.800 92 P CB 0.857 32.590 31.700 0.054 0.000 1.066 93 S N -0.294 115.454 115.700 0.080 0.000 3.227 93 S HA 0.191 4.663 4.470 0.003 0.000 0.249 93 S C 0.535 175.167 174.600 0.054 0.000 1.322 93 S CA -0.324 57.920 58.200 0.073 0.000 1.253 93 S CB -1.482 61.747 63.200 0.048 0.000 1.076 93 S HN 0.249 nan 8.310 nan 0.000 0.471 94 L N 0.622 121.876 121.223 0.052 0.000 2.358 94 L HA 0.497 4.839 4.340 0.003 0.000 0.268 94 L C 0.457 177.348 176.870 0.035 0.000 1.032 94 L CA -1.149 53.712 54.840 0.035 0.000 0.805 94 L CB 1.095 43.170 42.059 0.027 0.000 1.253 94 L HN 0.145 nan 8.230 nan 0.000 0.452 95 K N 0.026 120.438 120.400 0.020 0.000 2.202 95 K HA 0.172 4.494 4.320 0.003 0.000 0.264 95 K C 0.428 177.028 176.600 0.001 0.000 1.010 95 K CA 0.120 56.412 56.287 0.009 0.000 0.940 95 K CB 0.769 33.268 32.500 -0.001 0.000 0.983 95 K HN 0.724 nan 8.250 nan 0.000 0.475 96 S N 0.916 116.609 115.700 -0.011 0.000 3.378 96 S HA -0.198 4.274 4.470 0.003 0.000 0.365 96 S C -0.240 174.351 174.600 -0.014 0.000 0.951 96 S CA 0.609 58.796 58.200 -0.022 0.000 1.274 96 S CB -1.406 61.777 63.200 -0.030 0.000 0.915 96 S HN 0.533 nan 8.310 nan 0.000 0.513 97 Q N 0.753 120.550 119.800 -0.004 0.000 2.226 97 Q HA 0.639 4.981 4.340 0.003 0.000 0.256 97 Q C 0.381 176.374 176.000 -0.012 0.000 0.962 97 Q CA -0.411 55.393 55.803 0.001 0.000 0.887 97 Q CB 1.330 30.081 28.738 0.021 0.000 1.282 97 Q HN 0.667 nan 8.270 nan 0.000 0.449 98 R N -0.298 120.201 120.500 -0.003 0.000 2.621 98 R HA 0.772 5.114 4.340 0.003 0.000 0.284 98 R C -0.591 175.725 176.300 0.026 0.000 0.998 98 R CA -0.581 55.520 56.100 0.002 0.000 0.895 98 R CB 2.205 32.505 30.300 0.001 0.000 1.195 98 R HN 0.795 nan 8.270 nan 0.000 0.450 99 G N 0.147 108.972 108.800 0.041 0.000 2.695 99 G HA2 0.612 4.574 3.960 0.003 0.000 0.290 99 G HA3 0.612 4.574 3.960 0.003 0.000 0.290 99 G C -1.336 173.628 174.900 0.107 0.000 1.410 99 G CA -0.534 44.608 45.100 0.070 0.000 0.844 99 G HN 0.578 nan 8.290 nan 0.000 0.478 100 S N -1.822 113.965 115.700 0.146 0.000 2.567 100 S HA 0.767 5.239 4.470 0.003 0.000 0.270 100 S C -1.576 173.146 174.600 0.203 0.000 1.152 100 S CA -0.737 57.576 58.200 0.189 0.000 0.835 100 S CB 1.835 65.255 63.200 0.367 0.000 1.115 100 S HN 1.301 nan 8.310 nan 0.000 0.459 101 V N 1.021 120.989 119.914 0.091 0.000 2.623 101 V HA 0.673 4.795 4.120 0.003 0.000 0.304 101 V C -1.613 174.550 176.094 0.115 0.000 1.054 101 V CA -0.400 62.012 62.300 0.187 0.000 0.882 101 V CB 1.275 33.136 31.823 0.063 0.000 1.002 101 V HN 0.972 nan 8.190 nan 0.000 0.424 102 W N 1.413 122.937 121.300 0.373 0.000 2.915 102 W HA 0.610 5.272 4.660 0.003 0.000 0.337 102 W C 0.475 176.930 176.519 -0.107 0.000 1.102 102 W CA -0.711 56.727 57.345 0.154 0.000 1.224 102 W CB 1.878 31.308 29.460 -0.049 0.000 1.416 102 W HN 0.673 nan 8.180 nan 0.000 0.503 103 T N -0.774 113.548 114.554 -0.387 0.000 2.940 103 T HA 0.096 4.448 4.350 0.003 0.000 0.309 103 T C 0.829 175.508 174.700 -0.033 0.000 1.056 103 T CA -0.147 61.584 62.100 -0.616 0.000 1.137 103 T CB 1.113 69.689 68.868 -0.486 0.000 0.976 103 T HN 0.548 nan 8.240 nan 0.000 0.547 104 K N 1.038 121.389 120.400 -0.083 0.000 2.148 104 K HA 0.007 4.329 4.320 0.003 0.000 0.204 104 K C 1.349 178.007 176.600 0.096 0.000 1.050 104 K CA 1.196 57.500 56.287 0.029 0.000 0.942 104 K CB -0.083 32.423 32.500 0.011 0.000 0.724 104 K HN 0.913 nan 8.250 nan 0.000 0.446 105 T N -1.663 112.897 114.554 0.010 0.000 2.907 105 T HA 0.354 4.706 4.350 0.003 0.000 0.290 105 T C -0.572 173.962 174.700 -0.276 0.000 1.066 105 T CA -1.137 60.923 62.100 -0.066 0.000 1.012 105 T CB 2.133 70.961 68.868 -0.067 0.000 1.184 105 T HN -0.178 nan 8.240 nan 0.000 0.522 106 K N 0.605 120.714 120.400 -0.485 0.000 2.237 106 K HA 0.623 4.945 4.320 0.003 0.000 0.270 106 K C -0.054 176.342 176.600 -0.342 0.000 1.015 106 K CA -0.674 55.261 56.287 -0.588 0.000 0.949 106 K CB 1.053 33.242 32.500 -0.518 0.000 0.976 106 K HN 0.806 nan 8.250 nan 0.000 0.472 107 A N 1.044 123.519 122.820 -0.576 0.000 2.312 107 A HA 0.613 4.935 4.320 0.003 0.000 0.328 107 A C -0.554 176.571 177.584 -0.765 0.000 1.158 107 A CA -0.615 50.815 52.037 -1.012 0.000 0.821 107 A CB 1.080 19.216 19.000 -1.441 0.000 1.170 107 A HN 0.717 nan 8.150 nan 0.000 0.490 108 A N 2.153 124.473 122.820 -0.833 0.000 2.938 108 A HA 0.646 4.968 4.320 0.003 0.000 0.344 108 A C -1.164 176.306 177.584 -0.189 0.000 1.142 108 A CA -0.303 51.515 52.037 -0.365 0.000 0.841 108 A CB -0.379 18.525 19.000 -0.161 0.000 1.083 108 A HN 0.529 nan 8.150 nan 0.000 0.479 109 F N 0.196 120.206 119.950 0.100 0.000 2.482 109 F HA 0.588 5.117 4.527 0.003 0.000 0.331 109 F C 1.361 177.308 175.800 0.245 0.000 1.115 109 F CA -0.594 57.514 58.000 0.180 0.000 0.955 109 F CB 1.000 40.159 39.000 0.266 0.000 1.136 109 F HN 0.540 nan 8.300 nan 0.000 0.452 110 E N 2.250 122.662 120.200 0.354 0.000 2.051 110 E HA -0.096 4.256 4.350 0.003 0.000 0.192 110 E C 0.186 176.958 176.600 0.288 0.000 0.991 110 E CA 1.483 58.035 56.400 0.253 0.000 0.799 110 E CB -0.322 nan 29.700 nan 0.000 0.748 110 E HN 0.577 nan 8.360 nan 0.000 0.449 111 N N -0.440 118.414 118.700 0.256 0.000 2.258 111 N HA 0.501 5.243 4.740 0.003 0.000 0.299 111 N C -0.739 174.933 175.510 0.271 0.000 1.047 111 N CA -0.386 52.767 53.050 0.172 0.000 0.814 111 N CB 1.710 40.297 38.487 0.167 0.000 1.413 111 N HN 0.673 nan 8.380 nan 0.000 0.478 112 W N 0.064 121.520 121.300 0.259 0.000 3.025 112 W HA 0.597 5.259 4.660 0.003 0.000 0.343 112 W C -1.408 175.208 176.519 0.161 0.000 1.246 112 W CA -0.665 56.795 57.345 0.192 0.000 1.178 112 W CB 1.429 31.078 29.460 0.314 0.000 1.463 112 W HN 0.399 nan 8.180 nan 0.000 0.578 113 E N 1.708 122.259 120.200 0.585 0.000 2.291 113 E HA 0.419 4.771 4.350 0.003 0.000 0.276 113 E C -1.484 175.342 176.600 0.377 0.000 0.896 113 E CA -0.636 56.009 56.400 0.408 0.000 0.774 113 E CB 2.832 32.627 29.700 0.158 0.000 1.227 113 E HN 0.498 nan 8.360 nan 0.000 0.413 114 V N 0.937 121.008 119.914 0.262 0.000 2.547 114 V HA 0.642 4.764 4.120 0.003 0.000 0.299 114 V C -0.527 175.529 176.094 -0.063 0.000 1.040 114 V CA -0.565 61.723 62.300 -0.020 0.000 0.913 114 V CB 1.701 33.314 31.823 -0.350 0.000 0.992 114 V HN 0.695 nan 8.190 nan 0.000 0.449 115 E N 3.204 123.352 120.200 -0.086 0.000 2.186 115 E HA 0.572 4.924 4.350 0.003 0.000 0.255 115 E C -1.386 175.101 176.600 -0.188 0.000 0.881 115 E CA -0.571 55.798 56.400 -0.051 0.000 0.752 115 E CB 2.239 32.000 29.700 0.102 0.000 1.176 115 E HN 0.711 nan 8.360 nan 0.000 0.421 116 V N 2.771 122.568 119.914 -0.195 0.000 2.417 116 V HA 0.343 4.465 4.120 0.003 0.000 0.291 116 V C 0.097 176.195 176.094 0.008 0.000 1.024 116 V CA -0.636 61.542 62.300 -0.203 0.000 0.861 116 V CB 1.712 33.370 31.823 -0.275 0.000 0.985 116 V HN 0.594 nan 8.190 nan 0.000 0.436 117 T N 6.645 121.205 114.554 0.010 0.000 2.779 117 T HA 0.772 5.124 4.350 0.003 0.000 0.280 117 T C -0.605 174.146 174.700 0.085 0.000 0.987 117 T CA -0.151 61.938 62.100 -0.018 0.000 0.966 117 T CB 0.555 69.403 68.868 -0.033 0.000 0.933 117 T HN 0.616 nan 8.240 nan 0.000 0.442 118 F N 0.492 120.385 119.950 -0.094 0.000 2.715 118 F HA 0.823 5.352 4.527 0.003 0.000 0.318 118 F C -1.103 174.662 175.800 -0.058 0.000 1.141 118 F CA -1.555 56.397 58.000 -0.080 0.000 0.950 118 F CB 1.591 40.507 39.000 -0.139 0.000 1.374 118 F HN 0.214 nan 8.300 nan 0.000 0.477 119 R N 1.123 121.756 120.500 0.222 0.000 2.621 119 R HA 0.711 5.053 4.340 0.003 0.000 0.284 119 R C -2.085 174.346 176.300 0.217 0.000 0.998 119 R CA -1.154 55.017 56.100 0.120 0.000 0.895 119 R CB 2.734 33.058 30.300 0.041 0.000 1.195 119 R HN 0.617 nan 8.270 nan 0.000 0.450 120 V N 2.358 122.388 119.914 0.193 0.000 2.376 120 V HA 0.415 4.537 4.120 0.003 0.000 0.287 120 V C -0.461 175.637 176.094 0.006 0.000 1.015 120 V CA -0.519 61.829 62.300 0.080 0.000 0.834 120 V CB 1.867 33.840 31.823 0.250 0.000 1.001 120 V HN 0.766 nan 8.190 nan 0.000 0.428 121 T N 3.369 117.891 114.554 -0.053 0.000 2.879 121 T HA 0.806 5.158 4.350 0.003 0.000 0.290 121 T C 0.122 174.801 174.700 -0.036 0.000 0.993 121 T CA -0.548 61.532 62.100 -0.033 0.000 0.975 121 T CB 1.839 70.695 68.868 -0.020 0.000 0.981 121 T HN 0.996 nan 8.240 nan 0.000 0.439 122 G N 0.862 109.651 108.800 -0.019 0.000 2.704 122 G HA2 0.668 4.630 3.960 0.003 0.000 0.293 122 G HA3 0.668 4.630 3.960 0.003 0.000 0.293 122 G C -0.741 174.161 174.900 0.003 0.000 1.421 122 G CA -0.935 44.163 45.100 -0.003 0.000 0.870 122 G HN 0.875 nan 8.290 nan 0.000 0.492 123 R N -0.477 120.029 120.500 0.010 0.000 2.491 123 R HA 0.768 5.110 4.340 0.003 0.000 0.283 123 R C 1.043 177.354 176.300 0.017 0.000 1.072 123 R CA 0.992 57.098 56.100 0.011 0.000 1.048 123 R CB 0.089 30.396 30.300 0.012 0.000 0.983 123 R HN 2.828 nan 8.270 nan 0.000 0.450 124 G N -1.006 107.803 108.800 0.014 0.000 2.733 124 G HA2 0.269 4.231 3.960 0.003 0.000 0.686 124 G HA3 0.269 4.231 3.960 0.003 0.000 0.686 124 G C 0.770 175.682 174.900 0.020 0.000 1.373 124 G CA 0.537 45.649 45.100 0.020 0.000 0.838 124 G HN 1.806 nan 8.290 nan 0.000 0.588 125 R N -0.721 119.791 120.500 0.020 0.000 2.276 125 R HA 0.675 5.017 4.340 0.003 0.000 0.203 125 R C 1.953 178.264 176.300 0.019 0.000 1.017 125 R CA 2.727 58.835 56.100 0.013 0.000 1.010 125 R CB -0.699 29.607 30.300 0.010 0.000 0.900 125 R HN 2.542 nan 8.270 nan 0.000 0.469 126 I N -0.789 119.810 120.570 0.048 0.000 2.509 126 I HA 0.873 5.045 4.170 0.003 0.000 0.293 126 I C 0.541 176.734 176.117 0.128 0.000 1.020 126 I CA -0.917 60.438 61.300 0.091 0.000 1.088 126 I CB 1.512 39.586 38.000 0.123 0.000 1.267 126 I HN 0.501 nan 8.210 nan 0.000 0.430 127 G N 2.366 111.268 108.800 0.171 0.000 2.766 127 G HA2 1.096 5.058 3.960 0.003 0.000 0.288 127 G HA3 1.096 5.058 3.960 0.003 0.000 0.288 127 G C -0.732 174.338 174.900 0.284 0.000 1.408 127 G CA -0.173 45.034 45.100 0.179 0.000 0.852 127 G HN 2.400 nan 8.290 nan 0.000 0.487 128 A N -0.845 122.125 122.820 0.251 0.000 2.612 128 A HA 0.701 5.023 4.320 0.003 0.000 0.293 128 A C -0.309 177.479 177.584 0.339 0.000 1.075 128 A CA -0.304 51.898 52.037 0.274 0.000 0.680 128 A CB 1.450 20.467 19.000 0.028 0.000 1.279 128 A HN 0.424 nan 8.150 nan 0.000 0.411 129 D N -0.221 120.375 120.400 0.326 0.000 2.338 129 D HA 0.405 5.046 4.640 0.003 0.000 0.224 129 D C 0.980 177.642 176.300 0.604 0.000 0.967 129 D CA 2.100 56.306 54.000 0.343 0.000 0.896 129 D CB 0.957 41.847 40.800 0.150 0.000 1.028 129 D HN 1.295 nan 8.370 nan 0.000 0.493 130 G N -0.005 109.175 108.800 0.633 0.000 2.362 130 G HA2 0.223 4.185 3.960 0.003 0.000 0.288 130 G HA3 0.223 4.185 3.960 0.003 0.000 0.288 130 G C -2.096 172.988 174.900 0.306 0.000 1.305 130 G CA -0.543 44.945 45.100 0.646 0.000 0.910 130 G HN 0.182 nan 8.290 nan 0.000 0.518 131 L N -0.250 120.974 121.223 0.001 0.000 2.354 131 L HA 0.960 5.301 4.340 0.003 0.000 0.264 131 L C -0.059 176.583 176.870 -0.380 0.000 1.008 131 L CA -0.345 54.371 54.840 -0.206 0.000 0.819 131 L CB 2.011 43.835 42.059 -0.393 0.000 1.339 131 L HN 1.840 nan 8.230 nan 0.000 0.420 132 A N 4.742 127.384 122.820 -0.297 0.000 2.393 132 A HA 0.779 5.101 4.320 0.003 0.000 0.306 132 A C -1.244 176.128 177.584 -0.354 0.000 1.050 132 A CA -0.490 51.328 52.037 -0.366 0.000 0.724 132 A CB 1.167 19.863 19.000 -0.507 0.000 1.248 132 A HN 0.635 nan 8.150 nan 0.000 0.424 133 I N 1.141 121.506 120.570 -0.342 0.000 2.377 133 I HA 0.474 4.646 4.170 0.003 0.000 0.293 133 I C -1.109 174.870 176.117 -0.230 0.000 0.987 133 I CA -0.215 61.005 61.300 -0.132 0.000 1.185 133 I CB 1.499 39.529 38.000 0.051 0.000 1.341 133 I HN 0.733 nan 8.210 nan 0.000 0.455 134 W N 5.742 127.109 121.300 0.111 0.000 2.819 134 W HA 0.437 5.099 4.660 0.003 0.000 0.337 134 W C -1.073 175.587 176.519 0.235 0.000 1.077 134 W CA -0.736 56.669 57.345 0.099 0.000 1.226 134 W CB 1.336 30.796 29.460 0.000 0.000 1.419 134 W HN 0.258 nan 8.180 nan 0.000 0.502 135 Y N 3.712 124.211 120.300 0.333 0.000 2.426 135 Y HA 0.578 5.130 4.550 0.003 0.000 0.325 135 Y C -0.327 175.675 175.900 0.171 0.000 0.989 135 Y CA -0.725 57.402 58.100 0.045 0.000 1.284 135 Y CB 0.765 39.129 38.460 -0.159 0.000 1.104 135 Y HN 0.387 nan 8.280 nan 0.000 0.481 136 T N 0.950 115.378 114.554 -0.210 0.000 2.906 136 T HA 0.256 4.608 4.350 0.003 0.000 0.295 136 T C 0.576 175.110 174.700 -0.277 0.000 1.075 136 T CA -0.749 61.283 62.100 -0.114 0.000 1.005 136 T CB 1.897 70.865 68.868 0.166 0.000 1.136 136 T HN 0.620 nan 8.240 nan 0.000 0.498 137 E N 1.059 121.147 120.200 -0.186 0.000 2.077 137 E HA -0.109 4.243 4.350 0.003 0.000 0.193 137 E C 0.144 176.701 176.600 -0.071 0.000 0.989 137 E CA 0.984 57.288 56.400 -0.160 0.000 0.800 137 E CB 0.079 29.718 29.700 -0.103 0.000 0.746 137 E HN 0.582 nan 8.360 nan 0.000 0.452 138 N N 0.529 119.148 118.700 -0.135 0.000 2.483 138 N HA 0.147 4.889 4.740 0.003 0.000 0.285 138 N C -0.698 174.445 175.510 -0.613 0.000 1.210 138 N CA -0.409 52.480 53.050 -0.268 0.000 0.931 138 N CB 1.128 39.450 38.487 -0.276 0.000 1.220 138 N HN 0.051 nan 8.380 nan 0.000 0.542 139 Q N 0.019 119.249 119.800 -0.950 0.000 2.293 139 Q HA 0.283 4.625 4.340 0.003 0.000 0.263 139 Q C 0.390 175.528 176.000 -1.437 0.000 1.002 139 Q CA -0.203 54.696 55.803 -1.508 0.000 0.910 139 Q CB 0.638 28.671 28.738 -1.176 0.000 1.185 139 Q HN 0.625 nan 8.270 nan 0.000 0.401 140 G N 3.807 111.363 108.800 -2.075 0.000 3.343 140 G HA2 0.197 4.159 3.960 0.003 0.000 0.279 140 G HA3 0.197 4.159 3.960 0.003 0.000 0.279 140 G C 0.728 175.227 174.900 -0.668 0.000 0.919 140 G CA -0.231 44.246 45.100 -1.039 0.000 1.812 140 G HN 0.651 nan 8.290 nan 0.000 0.584 141 L N 0.130 121.004 121.223 -0.581 0.000 1.970 141 L HA 0.008 4.350 4.340 0.003 0.000 0.212 141 L C 1.009 177.844 176.870 -0.059 0.000 1.071 141 L CA 1.350 56.038 54.840 -0.253 0.000 0.751 141 L CB 0.001 41.919 42.059 -0.234 0.000 0.889 141 L HN 0.380 nan 8.230 nan 0.000 0.432 142 D N -1.977 118.364 120.400 -0.098 0.000 2.738 142 D HA 0.585 5.227 4.640 0.003 0.000 0.237 142 D C -0.474 175.793 176.300 -0.054 0.000 1.123 142 D CA 0.079 54.053 54.000 -0.044 0.000 0.856 142 D CB 2.134 42.908 40.800 -0.043 0.000 1.552 142 D HN 0.186 nan 8.370 nan 0.000 0.480 143 G N 1.518 110.303 108.800 -0.023 0.000 2.342 143 G HA2 0.252 4.214 3.960 0.003 0.000 0.297 143 G HA3 0.252 4.214 3.960 0.003 0.000 0.297 143 G C -2.550 172.346 174.900 -0.007 0.000 1.313 143 G CA -0.848 44.242 45.100 -0.017 0.000 0.830 143 G HN 0.289 nan 8.290 nan 0.000 0.506 144 P HA 0.189 nan 4.420 nan 0.000 0.249 144 P C 0.222 177.492 177.300 -0.051 0.000 1.229 144 P CA 0.214 63.290 63.100 -0.041 0.000 0.788 144 P CB 0.479 32.166 31.700 -0.023 0.000 1.072 145 V N 1.637 121.570 119.914 0.032 0.000 2.270 145 V HA 0.240 4.362 4.120 0.003 0.000 0.263 145 V C 0.215 176.373 176.094 0.106 0.000 1.066 145 V CA -0.553 61.761 62.300 0.024 0.000 0.857 145 V CB -1.479 30.455 31.823 0.184 0.000 1.099 145 V HN 0.018 nan 8.190 nan 0.000 0.476 146 F N 3.470 123.363 119.950 -0.096 0.000 3.079 146 F HA -0.236 4.293 4.527 0.003 0.000 0.274 146 F C 1.665 177.477 175.800 0.019 0.000 0.940 146 F CA 1.244 59.199 58.000 -0.075 0.000 0.932 146 F CB -1.505 37.381 39.000 -0.190 0.000 0.891 146 F HN 0.809 nan 8.300 nan 0.000 0.722 147 G N -1.165 107.696 108.800 0.102 0.000 2.175 147 G HA2 -0.158 3.804 3.960 0.003 0.000 0.244 147 G HA3 -0.158 3.804 3.960 0.003 0.000 0.244 147 G C 0.232 175.200 174.900 0.114 0.000 0.982 147 G CA 0.312 45.467 45.100 0.092 0.000 0.641 147 G HN 0.969 nan 8.290 nan 0.000 0.527 148 S N -0.723 115.056 115.700 0.131 0.000 2.715 148 S HA 0.854 5.326 4.470 0.003 0.000 0.307 148 S C 0.536 175.093 174.600 -0.073 0.000 1.119 148 S CA 0.644 58.852 58.200 0.013 0.000 0.937 148 S CB 1.388 64.532 63.200 -0.093 0.000 1.150 148 S HN 1.810 nan 8.310 nan 0.000 0.521 149 A N 1.888 124.593 122.820 -0.192 0.000 2.462 149 A HA 0.359 4.681 4.320 0.003 0.000 0.243 149 A C 0.128 177.767 177.584 0.091 0.000 1.076 149 A CA -0.091 51.892 52.037 -0.089 0.000 0.773 149 A CB -0.189 18.715 19.000 -0.160 0.000 1.010 149 A HN 0.828 nan 8.150 nan 0.000 0.493 150 D N 1.123 121.641 120.400 0.197 0.000 2.377 150 D HA 0.305 4.947 4.640 0.003 0.000 0.245 150 D C 0.792 177.290 176.300 0.329 0.000 1.196 150 D CA 0.248 54.481 54.000 0.389 0.000 0.962 150 D CB 0.315 41.274 40.800 0.264 0.000 1.127 150 D HN 0.564 nan 8.370 nan 0.000 0.471 151 M N -0.370 119.384 119.600 0.256 0.000 2.249 151 M HA -0.234 4.248 4.480 0.003 0.000 0.198 151 M C -0.816 175.507 176.300 0.038 0.000 0.394 151 M CA 0.225 55.534 55.300 0.014 0.000 0.427 151 M CB -1.949 30.659 32.600 0.013 0.000 1.307 151 M HN 0.362 nan 8.290 nan 0.000 0.924 152 W N 0.122 121.470 121.300 0.080 0.000 2.183 152 W HA 0.607 5.269 4.660 0.003 0.000 0.348 152 W C 0.139 176.696 176.519 0.063 0.000 1.257 152 W CA -0.760 56.607 57.345 0.037 0.000 1.324 152 W CB 0.245 29.748 29.460 0.071 0.000 1.144 152 W HN 0.248 nan 8.180 nan 0.000 0.622 153 N N 1.430 120.242 118.700 0.187 0.000 2.621 153 N HA 0.525 5.267 4.740 0.003 0.000 0.237 153 N C -0.039 175.597 175.510 0.210 0.000 0.997 153 N CA 0.564 53.671 53.050 0.094 0.000 0.918 153 N CB 0.817 39.314 38.487 0.017 0.000 1.122 153 N HN 0.987 nan 8.380 nan 0.000 0.510 154 G N 0.416 109.405 108.800 0.315 0.000 2.292 154 G HA2 0.099 4.061 3.960 0.003 0.000 0.194 154 G HA3 0.099 4.061 3.960 0.003 0.000 0.194 154 G C -1.906 173.339 174.900 0.574 0.000 1.329 154 G CA -0.109 45.217 45.100 0.376 0.000 1.100 154 G HN 0.572 nan 8.290 nan 0.000 0.470 155 V N 0.965 121.213 119.914 0.557 0.000 2.588 155 V HA 0.836 4.958 4.120 0.003 0.000 0.304 155 V C 0.325 176.559 176.094 0.233 0.000 1.042 155 V CA 0.564 63.130 62.300 0.443 0.000 0.877 155 V CB 1.413 33.430 31.823 0.324 0.000 0.996 155 V HN 1.952 nan 8.190 nan 0.000 0.425 156 G N 5.932 114.648 108.800 -0.140 0.000 2.470 156 G HA2 0.675 4.637 3.960 0.003 0.000 0.320 156 G HA3 0.675 4.637 3.960 0.003 0.000 0.320 156 G C -1.296 173.023 174.900 -0.969 0.000 1.245 156 G CA -0.581 43.962 45.100 -0.927 0.000 0.935 156 G HN 0.656 nan 8.290 nan 0.000 0.476 157 I N 2.255 122.394 120.570 -0.718 0.000 2.328 157 I HA 0.335 4.507 4.170 0.003 0.000 0.287 157 I C -0.958 174.876 176.117 -0.471 0.000 1.012 157 I CA -0.479 60.494 61.300 -0.546 0.000 1.195 157 I CB 1.130 38.993 38.000 -0.228 0.000 1.350 157 I HN 0.173 nan 8.210 nan 0.000 0.464 158 F N 6.313 125.933 119.950 -0.549 0.000 2.385 158 F HA 0.407 4.936 4.527 0.003 0.000 0.360 158 F C -0.171 175.249 175.800 -0.632 0.000 1.122 158 F CA -1.308 56.287 58.000 -0.674 0.000 1.090 158 F CB 0.445 39.081 39.000 -0.606 0.000 1.150 158 F HN 0.201 nan 8.300 nan 0.000 0.472 159 F N 2.267 121.947 119.950 -0.449 0.000 2.451 159 F HA 0.182 4.711 4.527 0.003 0.000 0.356 159 F C 0.547 176.297 175.800 -0.084 0.000 1.178 159 F CA -0.866 56.856 58.000 -0.464 0.000 1.210 159 F CB 0.041 38.426 39.000 -1.025 0.000 1.504 159 F HN 0.275 nan 8.300 nan 0.000 0.598 160 D N 1.188 121.767 120.400 0.297 0.000 2.396 160 D HA 0.100 4.742 4.640 0.003 0.000 0.225 160 D C 1.023 177.658 176.300 0.558 0.000 1.121 160 D CA -0.038 54.248 54.000 0.476 0.000 0.853 160 D CB 1.241 42.312 40.800 0.452 0.000 1.043 160 D HN 0.407 nan 8.370 nan 0.000 0.500 161 S N 3.329 119.392 115.700 0.605 0.000 2.470 161 S HA 0.050 4.522 4.470 0.003 0.000 0.225 161 S C 0.686 175.462 174.600 0.293 0.000 1.006 161 S CA -0.241 58.185 58.200 0.376 0.000 0.934 161 S CB -0.040 63.351 63.200 0.319 0.000 0.778 161 S HN 0.386 nan 8.310 nan 0.000 0.517 162 F N 2.869 122.944 119.950 0.207 0.000 2.436 162 F HA 0.503 5.032 4.527 0.003 0.000 0.340 162 F C -0.417 175.436 175.800 0.088 0.000 1.113 162 F CA -1.359 56.717 58.000 0.127 0.000 1.022 162 F CB 1.460 40.534 39.000 0.124 0.000 1.128 162 F HN -0.072 nan 8.300 nan 0.000 0.466 163 D N 4.258 124.204 120.400 -0.756 0.000 2.517 163 D HA 0.119 4.761 4.640 0.003 0.000 0.220 163 D C 0.431 176.495 176.300 -0.393 0.000 1.158 163 D CA 0.227 53.959 54.000 -0.448 0.000 0.992 163 D CB -0.128 40.442 40.800 -0.382 0.000 1.058 163 D HN 0.597 nan 8.370 nan 0.000 0.516 164 N N 1.207 119.871 118.700 -0.060 0.000 2.331 164 N HA -0.103 4.639 4.740 0.003 0.000 0.180 164 N C 0.711 176.238 175.510 0.028 0.000 1.019 164 N CA 0.965 54.072 53.050 0.094 0.000 0.881 164 N CB 0.243 38.758 38.487 0.046 0.000 0.972 164 N HN 0.434 nan 8.380 nan 0.000 0.435 165 D N -1.167 119.223 120.400 -0.016 0.000 2.339 165 D HA 0.152 4.794 4.640 0.003 0.000 0.217 165 D C 1.128 177.417 176.300 -0.019 0.000 1.050 165 D CA 0.164 54.159 54.000 -0.008 0.000 0.856 165 D CB -0.428 40.370 40.800 -0.003 0.000 0.922 165 D HN 0.112 nan 8.370 nan 0.000 0.518 166 G N -0.039 108.729 108.800 -0.052 0.000 2.179 166 G HA2 -0.339 3.623 3.960 0.003 0.000 0.257 166 G HA3 -0.339 3.623 3.960 0.003 0.000 0.257 166 G C 1.043 175.918 174.900 -0.042 0.000 1.010 166 G CA 0.735 45.802 45.100 -0.055 0.000 0.736 166 G HN 0.821 nan 8.290 nan 0.000 0.513 167 K N 0.080 120.456 120.400 -0.039 0.000 2.458 167 K HA 0.437 4.759 4.320 0.003 0.000 0.194 167 K C 1.485 178.069 176.600 -0.027 0.000 1.024 167 K CA 1.113 57.386 56.287 -0.023 0.000 1.108 167 K CB -0.374 32.121 32.500 -0.009 0.000 0.846 167 K HN 0.828 nan 8.250 nan 0.000 0.518 168 K N 0.825 121.196 120.400 -0.049 0.000 3.096 168 K HA -0.133 4.189 4.320 0.003 0.000 0.266 168 K C -0.666 175.915 176.600 -0.032 0.000 1.043 168 K CA 1.150 57.408 56.287 -0.048 0.000 0.758 168 K CB -2.362 30.118 32.500 -0.032 0.000 1.260 168 K HN 0.880 nan 8.250 nan 0.000 0.481 169 N N -0.152 118.530 118.700 -0.031 0.000 2.588 169 N HA 0.152 4.894 4.740 0.003 0.000 0.298 169 N C -0.771 174.742 175.510 0.005 0.000 1.718 169 N CA -0.589 52.458 53.050 -0.006 0.000 0.888 169 N CB 0.280 38.772 38.487 0.008 0.000 1.389 169 N HN 0.104 nan 8.380 nan 0.000 0.491 170 N N 0.141 118.831 118.700 -0.017 0.000 2.380 170 N HA 0.615 5.357 4.740 0.003 0.000 0.290 170 N C -2.820 172.673 175.510 -0.029 0.000 1.236 170 N CA -1.372 51.679 53.050 0.002 0.000 0.780 170 N CB 1.272 39.753 38.487 -0.010 0.000 1.438 170 N HN -0.016 nan 8.380 nan 0.000 0.491 171 P HA 0.335 nan 4.420 nan 0.000 0.269 171 P C -1.381 175.998 177.300 0.131 0.000 1.215 171 P CA -0.260 62.837 63.100 -0.005 0.000 0.780 171 P CB 0.631 32.096 31.700 -0.392 0.000 0.898 172 A N 2.163 125.136 122.820 0.255 0.000 2.498 172 A HA 0.726 5.048 4.320 0.003 0.000 0.298 172 A C -1.064 176.608 177.584 0.147 0.000 1.075 172 A CA -0.676 51.471 52.037 0.183 0.000 0.714 172 A CB 1.010 20.079 19.000 0.116 0.000 1.299 172 A HN 0.438 nan 8.150 nan 0.000 0.407 173 I N 1.500 122.057 120.570 -0.022 0.000 2.362 173 I HA 0.523 4.695 4.170 0.003 0.000 0.289 173 I C -0.483 175.507 176.117 -0.211 0.000 0.994 173 I CA -0.815 60.309 61.300 -0.293 0.000 1.158 173 I CB 1.731 39.444 38.000 -0.478 0.000 1.315 173 I HN 0.439 nan 8.210 nan 0.000 0.451 174 V N 7.546 127.336 119.914 -0.207 0.000 2.588 174 V HA 0.552 4.674 4.120 0.003 0.000 0.304 174 V C -0.823 175.126 176.094 -0.242 0.000 1.042 174 V CA -0.432 61.800 62.300 -0.113 0.000 0.877 174 V CB 2.210 34.074 31.823 0.069 0.000 0.996 174 V HN 0.385 nan 8.190 nan 0.000 0.425 175 V N 7.055 126.859 119.914 -0.183 0.000 2.364 175 V HA 0.487 4.609 4.120 0.003 0.000 0.272 175 V C -0.132 175.884 176.094 -0.130 0.000 1.036 175 V CA -0.346 61.829 62.300 -0.209 0.000 0.880 175 V CB 1.349 33.107 31.823 -0.108 0.000 0.991 175 V HN 0.727 nan 8.190 nan 0.000 0.460 176 V N 4.489 124.271 119.914 -0.221 0.000 2.407 176 V HA 0.668 4.790 4.120 0.003 0.000 0.291 176 V C 0.748 176.983 176.094 0.235 0.000 1.018 176 V CA -0.417 61.910 62.300 0.045 0.000 0.842 176 V CB 1.518 33.461 31.823 0.199 0.000 0.996 176 V HN 0.895 nan 8.190 nan 0.000 0.426 177 G N 2.878 111.800 108.800 0.204 0.000 2.448 177 G HA2 0.566 4.528 3.960 0.003 0.000 0.285 177 G HA3 0.566 4.528 3.960 0.003 0.000 0.285 177 G C -0.695 174.265 174.900 0.100 0.000 1.176 177 G CA -0.292 44.938 45.100 0.216 0.000 0.852 177 G HN 0.571 nan 8.290 nan 0.000 0.530 178 N N -0.644 118.049 118.700 -0.012 0.000 2.484 178 N HA 0.176 4.918 4.740 0.003 0.000 0.269 178 N C -0.532 174.860 175.510 -0.196 0.000 1.237 178 N CA -0.720 52.124 53.050 -0.344 0.000 0.838 178 N CB 1.917 39.646 38.487 -1.264 0.000 1.593 178 N HN 0.463 nan 8.380 nan 0.000 0.485 179 N N 0.901 119.494 118.700 -0.178 0.000 2.291 179 N HA 0.245 4.987 4.740 0.003 0.000 0.244 179 N C 0.749 176.200 175.510 -0.099 0.000 1.216 179 N CA 0.411 53.407 53.050 -0.092 0.000 0.879 179 N CB 0.289 38.748 38.487 -0.047 0.000 1.167 179 N HN 0.788 nan 8.380 nan 0.000 0.515 180 G N 0.186 108.891 108.800 -0.158 0.000 2.175 180 G HA2 -0.286 3.676 3.960 0.003 0.000 0.244 180 G HA3 -0.286 3.676 3.960 0.003 0.000 0.244 180 G C 0.770 175.612 174.900 -0.098 0.000 0.982 180 G CA 0.366 45.399 45.100 -0.111 0.000 0.641 180 G HN 0.333 nan 8.290 nan 0.000 0.527 181 Q N -0.424 119.309 119.800 -0.112 0.000 2.349 181 Q HA 0.359 4.701 4.340 0.003 0.000 0.209 181 Q C 1.413 177.369 176.000 -0.074 0.000 0.920 181 Q CA 0.582 56.340 55.803 -0.075 0.000 0.901 181 Q CB 0.582 29.287 28.738 -0.056 0.000 1.021 181 Q HN 0.669 nan 8.270 nan 0.000 0.519 182 I N 2.307 122.803 120.570 -0.124 0.000 2.396 182 I HA 0.105 4.277 4.170 0.003 0.000 0.292 182 I C 0.091 176.181 176.117 -0.046 0.000 0.999 182 I CA -0.400 60.849 61.300 -0.086 0.000 1.310 182 I CB 0.806 38.742 38.000 -0.107 0.000 1.404 182 I HN -0.143 nan 8.210 nan 0.000 0.496 183 N N 5.328 124.052 118.700 0.040 0.000 2.419 183 N HA 0.066 4.808 4.740 0.003 0.000 0.264 183 N C -0.662 174.977 175.510 0.216 0.000 1.031 183 N CA -0.463 52.663 53.050 0.127 0.000 0.951 183 N CB 0.968 39.513 38.487 0.096 0.000 1.101 183 N HN 0.449 nan 8.380 nan 0.000 0.488 184 Y N 1.937 122.390 120.300 0.255 0.000 2.721 184 Y HA -0.119 4.433 4.550 0.003 0.000 0.329 184 Y C 0.428 176.490 175.900 0.270 0.000 1.211 184 Y CA 0.044 58.367 58.100 0.372 0.000 1.512 184 Y CB 0.210 39.034 38.460 0.607 0.000 1.249 184 Y HN 0.402 nan 8.280 nan 0.000 0.549 185 D N 4.921 125.130 120.400 -0.318 0.000 2.508 185 D HA 0.018 4.660 4.640 0.003 0.000 0.224 185 D C 0.935 176.857 176.300 -0.630 0.000 1.171 185 D CA 0.254 54.059 54.000 -0.326 0.000 1.006 185 D CB -0.303 40.420 40.800 -0.128 0.000 1.073 185 D HN 0.832 nan 8.370 nan 0.000 0.513 186 H N 1.903 120.600 119.070 -0.620 0.000 2.387 186 H HA -0.099 4.459 4.556 0.003 0.000 0.299 186 H C 1.410 176.663 175.328 -0.124 0.000 1.099 186 H CA 1.679 57.508 56.048 -0.366 0.000 1.315 186 H CB 0.563 30.282 29.762 -0.072 0.000 1.380 186 H HN 0.264 nan 8.280 nan 0.000 0.513 187 Q N -0.037 119.732 119.800 -0.052 0.000 2.297 187 Q HA -0.013 4.329 4.340 0.003 0.000 0.204 187 Q C 0.934 176.908 176.000 -0.043 0.000 0.962 187 Q CA 0.763 56.553 55.803 -0.021 0.000 0.879 187 Q CB 0.099 28.854 28.738 0.029 0.000 0.947 187 Q HN 0.586 nan 8.270 nan 0.000 0.462 188 N N 0.915 119.574 118.700 -0.067 0.000 2.235 188 N HA -0.016 4.726 4.740 0.003 0.000 0.209 188 N C -0.730 174.775 175.510 -0.009 0.000 1.122 188 N CA 0.083 53.115 53.050 -0.030 0.000 0.845 188 N CB 0.700 39.179 38.487 -0.014 0.000 1.004 188 N HN 0.053 nan 8.380 nan 0.000 0.499 189 D N 0.194 120.574 120.400 -0.032 0.000 2.837 189 D HA -0.175 4.467 4.640 0.003 0.000 0.230 189 D C 0.988 177.422 176.300 0.222 0.000 1.152 189 D CA 1.203 55.265 54.000 0.103 0.000 0.736 189 D CB -1.571 39.301 40.800 0.120 0.000 1.084 189 D HN 0.497 nan 8.370 nan 0.000 0.429 190 G N -0.751 108.102 108.800 0.090 0.000 2.212 190 G HA2 -0.295 3.666 3.960 0.003 0.000 0.267 190 G HA3 -0.295 3.666 3.960 0.003 0.000 0.267 190 G C 1.369 176.389 174.900 0.201 0.000 1.002 190 G CA 1.167 46.407 45.100 0.233 0.000 0.729 190 G HN 1.019 nan 8.290 nan 0.000 0.517 191 A N -0.299 122.594 122.820 0.122 0.000 1.972 191 A HA 0.105 4.427 4.320 0.003 0.000 0.219 191 A C 2.566 180.199 177.584 0.082 0.000 1.169 191 A CA 2.663 54.758 52.037 0.096 0.000 0.635 191 A CB -0.702 18.338 19.000 0.065 0.000 0.810 191 A HN 1.428 nan 8.150 nan 0.000 0.446 192 T N -3.056 111.542 114.554 0.072 0.000 3.088 192 T HA 0.055 4.407 4.350 0.003 0.000 0.259 192 T C 1.391 176.137 174.700 0.077 0.000 1.122 192 T CA 1.183 63.320 62.100 0.061 0.000 1.095 192 T CB -0.010 68.884 68.868 0.043 0.000 0.930 192 T HN 0.609 nan 8.240 nan 0.000 0.508 193 Q N 0.342 120.210 119.800 0.113 0.000 2.214 193 Q HA 0.517 4.859 4.340 0.003 0.000 0.229 193 Q C 0.637 176.725 176.000 0.145 0.000 0.835 193 Q CA -0.284 55.600 55.803 0.135 0.000 0.953 193 Q CB 0.761 29.613 28.738 0.189 0.000 1.131 193 Q HN 0.567 nan 8.270 nan 0.000 0.501 194 A N 0.849 123.751 122.820 0.137 0.000 2.450 194 A HA 0.205 4.527 4.320 0.003 0.000 0.255 194 A C 0.716 178.344 177.584 0.074 0.000 1.096 194 A CA -0.089 52.015 52.037 0.111 0.000 0.778 194 A CB 0.235 19.297 19.000 0.102 0.000 1.031 194 A HN 0.370 nan 8.150 nan 0.000 0.494 195 L N 1.383 122.641 121.223 0.058 0.000 2.209 195 L HA 0.256 4.598 4.340 0.003 0.000 0.207 195 L C 1.182 178.074 176.870 0.036 0.000 1.094 195 L CA 1.246 56.115 54.840 0.049 0.000 0.790 195 L CB -0.312 41.779 42.059 0.054 0.000 0.932 195 L HN 0.820 nan 8.230 nan 0.000 0.447 196 A N -0.971 121.859 122.820 0.017 0.000 2.612 196 A HA 0.693 5.015 4.320 0.003 0.000 0.293 196 A C -0.921 176.648 177.584 -0.026 0.000 1.075 196 A CA -0.015 52.024 52.037 0.003 0.000 0.680 196 A CB 1.625 20.625 19.000 -0.002 0.000 1.279 196 A HN 0.022 nan 8.150 nan 0.000 0.411 197 S N -1.093 114.588 115.700 -0.032 0.000 2.567 197 S HA 0.770 5.242 4.470 0.003 0.000 0.270 197 S C -0.626 173.943 174.600 -0.052 0.000 1.152 197 S CA -0.198 57.974 58.200 -0.046 0.000 0.835 197 S CB 0.831 64.031 63.200 -0.000 0.000 1.115 197 S HN 2.632 nan 8.310 nan 0.000 0.459 198 c N 0.512 119.076 118.600 -0.060 0.000 3.086 198 c HA 0.731 5.303 4.570 0.003 0.000 0.311 198 c C -0.987 173.106 174.090 0.006 0.000 1.260 198 c CA -0.469 55.838 56.329 -0.035 0.000 1.426 198 c CB 0.842 43.304 42.510 -0.080 0.000 1.826 198 c HN 1.065 nan 8.230 nan 0.000 0.474 199 Q N 2.079 121.898 119.800 0.032 0.000 2.349 199 Q HA 0.551 4.893 4.340 0.003 0.000 0.254 199 Q C -0.686 175.363 176.000 0.081 0.000 0.980 199 Q CA 0.044 55.882 55.803 0.058 0.000 0.924 199 Q CB 0.493 29.258 28.738 0.046 0.000 1.209 199 Q HN 0.654 nan 8.270 nan 0.000 0.445 200 R N 2.483 123.061 120.500 0.129 0.000 2.564 200 R HA 0.212 4.554 4.340 0.003 0.000 0.284 200 R C -1.409 174.996 176.300 0.175 0.000 1.031 200 R CA -0.816 55.386 56.100 0.169 0.000 0.904 200 R CB 1.555 31.982 30.300 0.212 0.000 1.199 200 R HN 0.598 nan 8.270 nan 0.000 0.443 201 D N 3.447 123.899 120.400 0.087 0.000 2.365 201 D HA 0.083 4.725 4.640 0.003 0.000 0.237 201 D C 0.461 176.740 176.300 -0.035 0.000 1.190 201 D CA -0.341 53.618 54.000 -0.069 0.000 0.867 201 D CB 0.299 41.083 40.800 -0.027 0.000 1.050 201 D HN 0.468 nan 8.370 nan 0.000 0.491 202 F N 1.647 121.667 119.950 0.116 0.000 2.664 202 F HA 0.406 4.935 4.527 0.003 0.000 0.303 202 F C 0.645 176.475 175.800 0.050 0.000 1.092 202 F CA -0.878 57.175 58.000 0.089 0.000 1.305 202 F CB -0.038 39.129 39.000 0.279 0.000 1.054 202 F HN -0.106 nan 8.300 nan 0.000 0.565 203 R N 1.297 121.690 120.500 -0.177 0.000 2.486 203 R HA 0.250 4.592 4.340 0.003 0.000 0.286 203 R C -0.079 176.187 176.300 -0.056 0.000 0.999 203 R CA -0.746 55.304 56.100 -0.084 0.000 0.993 203 R CB 0.432 30.633 30.300 -0.165 0.000 1.084 203 R HN 0.109 nan 8.270 nan 0.000 0.487 204 N N 1.592 120.272 118.700 -0.033 0.000 2.738 204 N HA -0.160 4.582 4.740 0.003 0.000 0.249 204 N C -1.168 174.307 175.510 -0.059 0.000 1.047 204 N CA 1.137 54.163 53.050 -0.040 0.000 0.707 204 N CB -0.552 37.918 38.487 -0.029 0.000 0.937 204 N HN 0.414 nan 8.380 nan 0.000 0.545 205 K N 0.293 120.637 120.400 -0.094 0.000 2.123 205 K HA 0.370 4.692 4.320 0.003 0.000 0.259 205 K C -1.054 175.454 176.600 -0.153 0.000 0.960 205 K CA -1.653 54.545 56.287 -0.147 0.000 0.872 205 K CB 0.978 33.327 32.500 -0.251 0.000 1.079 205 K HN -0.079 nan 8.250 nan 0.000 0.440 206 P HA -0.133 nan 4.420 nan 0.000 0.215 206 P C -0.175 176.820 177.300 -0.507 0.000 1.153 206 P CA 1.520 64.409 63.100 -0.351 0.000 0.853 206 P CB 0.154 31.615 31.700 -0.398 0.000 0.788 207 Y N -1.403 118.834 120.300 -0.106 0.000 2.587 207 Y HA 0.478 5.030 4.550 0.003 0.000 0.337 207 Y C -2.092 173.707 175.900 -0.167 0.000 1.065 207 Y CA -3.118 54.912 58.100 -0.117 0.000 1.126 207 Y CB -0.001 38.393 38.460 -0.110 0.000 1.279 207 Y HN -0.275 nan 8.280 nan 0.000 0.489 208 P HA 0.028 nan 4.420 nan 0.000 0.266 208 P C -0.747 176.406 177.300 -0.244 0.000 1.195 208 P CA 0.009 63.033 63.100 -0.127 0.000 0.768 208 P CB 0.467 32.112 31.700 -0.092 0.000 0.838 209 V N 5.031 124.679 119.914 -0.443 0.000 2.732 209 V HA 0.282 4.404 4.120 0.003 0.000 0.297 209 V C 0.833 176.536 176.094 -0.653 0.000 1.060 209 V CA -0.071 61.876 62.300 -0.588 0.000 1.038 209 V CB 0.525 31.883 31.823 -0.775 0.000 1.003 209 V HN 0.483 nan 8.190 nan 0.000 0.481 210 R N 2.617 122.884 120.500 -0.388 0.000 2.561 210 R HA 0.774 5.116 4.340 0.003 0.000 0.297 210 R C -0.900 175.454 176.300 0.089 0.000 0.969 210 R CA -0.583 55.416 56.100 -0.170 0.000 0.879 210 R CB 2.147 32.370 30.300 -0.129 0.000 1.178 210 R HN 0.761 nan 8.270 nan 0.000 0.445 211 A N 2.701 125.635 122.820 0.190 0.000 2.318 211 A HA 0.425 4.747 4.320 0.003 0.000 0.317 211 A C -0.744 176.942 177.584 0.170 0.000 1.159 211 A CA -0.681 51.527 52.037 0.285 0.000 0.799 211 A CB 1.009 20.246 19.000 0.395 0.000 1.194 211 A HN 0.675 nan 8.150 nan 0.000 0.479 212 K N 3.357 123.790 120.400 0.055 0.000 2.293 212 K HA 0.652 4.974 4.320 0.003 0.000 0.267 212 K C -1.480 175.087 176.600 -0.055 0.000 1.010 212 K CA -0.311 55.888 56.287 -0.147 0.000 0.875 212 K CB 0.594 32.723 32.500 -0.619 0.000 1.106 212 K HN 0.663 nan 8.250 nan 0.000 0.450 213 I N 3.860 124.453 120.570 0.038 0.000 2.382 213 I HA 0.232 4.404 4.170 0.003 0.000 0.286 213 I C -0.623 175.598 176.117 0.175 0.000 1.002 213 I CA -0.748 60.631 61.300 0.132 0.000 1.135 213 I CB 2.134 40.282 38.000 0.246 0.000 1.288 213 I HN 0.536 nan 8.210 nan 0.000 0.448 214 T N 4.999 119.577 114.554 0.040 0.000 2.792 214 T HA 0.326 4.678 4.350 0.003 0.000 0.280 214 T C -1.038 173.531 174.700 -0.219 0.000 0.990 214 T CA -0.455 61.609 62.100 -0.060 0.000 0.960 214 T CB 1.002 69.828 68.868 -0.070 0.000 0.939 214 T HN 0.307 nan 8.240 nan 0.000 0.439 215 Y N 3.982 123.846 120.300 -0.726 0.000 2.356 215 Y HA 0.578 5.129 4.550 0.003 0.000 0.334 215 Y C -1.531 174.135 175.900 -0.390 0.000 0.958 215 Y CA -1.342 56.282 58.100 -0.794 0.000 1.196 215 Y CB 0.585 38.080 38.460 -1.608 0.000 1.137 215 Y HN 0.685 nan 8.280 nan 0.000 0.485 216 Y N 5.094 124.934 120.300 -0.768 0.000 2.362 216 Y HA 0.255 4.807 4.550 0.003 0.000 0.326 216 Y C -0.455 175.148 175.900 -0.495 0.000 1.083 216 Y CA -1.374 56.421 58.100 -0.508 0.000 1.073 216 Y CB 1.230 39.528 38.460 -0.270 0.000 1.211 216 Y HN 0.741 nan 8.280 nan 0.000 0.433 217 Q N 5.939 125.210 119.800 -0.882 0.000 2.423 217 Q HA -0.305 4.037 4.340 0.003 0.000 0.332 217 Q C 0.054 175.755 176.000 -0.500 0.000 1.355 217 Q CA 1.030 56.430 55.803 -0.672 0.000 0.947 217 Q CB -0.641 27.663 28.738 -0.723 0.000 1.189 217 Q HN 0.766 nan 8.270 nan 0.000 0.418 218 K N -3.722 116.299 120.400 -0.631 0.000 3.547 218 K HA -0.131 4.191 4.320 0.003 0.000 0.309 218 K C -0.315 176.059 176.600 -0.376 0.000 1.324 218 K CA 1.682 57.708 56.287 -0.435 0.000 0.988 218 K CB -2.057 30.352 32.500 -0.152 0.000 1.261 218 K HN 0.514 nan 8.250 nan 0.000 0.444 219 T N 1.428 115.699 114.554 -0.472 0.000 2.771 219 T HA 0.544 4.896 4.350 0.003 0.000 0.281 219 T C -0.122 174.461 174.700 -0.195 0.000 0.982 219 T CA -0.649 61.317 62.100 -0.224 0.000 0.978 219 T CB 1.446 70.235 68.868 -0.133 0.000 0.930 219 T HN 0.141 nan 8.240 nan 0.000 0.447 220 L N 4.208 125.426 121.223 -0.009 0.000 2.272 220 L HA 0.562 4.904 4.340 0.003 0.000 0.289 220 L C -0.257 176.638 176.870 0.042 0.000 1.032 220 L CA 0.187 55.058 54.840 0.052 0.000 0.810 220 L CB 1.073 43.222 42.059 0.150 0.000 1.205 220 L HN 0.592 nan 8.230 nan 0.000 0.422 221 T N 4.250 118.820 114.554 0.027 0.000 2.824 221 T HA 0.594 4.946 4.350 0.003 0.000 0.282 221 T C -0.833 173.871 174.700 0.007 0.000 0.993 221 T CA -0.458 61.673 62.100 0.051 0.000 0.967 221 T CB 1.682 70.596 68.868 0.076 0.000 0.960 221 T HN 0.270 nan 8.240 nan 0.000 0.441 222 V N 4.994 124.875 119.914 -0.054 0.000 2.384 222 V HA 0.541 4.663 4.120 0.003 0.000 0.287 222 V C -0.310 175.714 176.094 -0.117 0.000 1.020 222 V CA -0.740 61.511 62.300 -0.082 0.000 0.850 222 V CB 1.362 33.109 31.823 -0.127 0.000 0.987 222 V HN 0.792 nan 8.190 nan 0.000 0.436 223 M N 5.899 125.474 119.600 -0.042 0.000 2.456 223 M HA 0.629 5.111 4.480 0.003 0.000 0.324 223 M C -1.134 175.279 176.300 0.188 0.000 1.124 223 M CA -0.522 54.796 55.300 0.030 0.000 0.959 223 M CB 2.309 34.881 32.600 -0.046 0.000 1.692 223 M HN 0.318 nan 8.290 nan 0.000 0.444 224 I N 2.646 123.368 120.570 0.252 0.000 2.465 224 I HA 0.309 4.481 4.170 0.003 0.000 0.291 224 I C -0.193 176.046 176.117 0.204 0.000 1.014 224 I CA -0.546 60.915 61.300 0.268 0.000 1.093 224 I CB 1.649 39.762 38.000 0.190 0.000 1.267 224 I HN 0.626 nan 8.210 nan 0.000 0.431 225 N N 5.209 123.923 118.700 0.023 0.000 2.462 225 N HA 0.148 4.890 4.740 0.003 0.000 0.242 225 N C 0.396 175.803 175.510 -0.171 0.000 1.010 225 N CA 0.163 53.077 53.050 -0.226 0.000 0.939 225 N CB 0.480 38.603 38.487 -0.607 0.000 1.127 225 N HN 0.572 nan 8.380 nan 0.000 0.509 226 N N 2.241 120.867 118.700 -0.123 0.000 2.521 226 N HA -0.003 4.739 4.740 0.003 0.000 0.188 226 N C 0.546 175.744 175.510 -0.520 0.000 1.146 226 N CA 0.448 53.352 53.050 -0.244 0.000 0.893 226 N CB 0.024 38.429 38.487 -0.136 0.000 0.975 226 N HN 0.798 nan 8.380 nan 0.000 0.451 227 G N 0.197 108.785 108.800 -0.352 0.000 2.176 227 G HA2 -0.258 3.704 3.960 0.003 0.000 0.252 227 G HA3 -0.258 3.704 3.960 0.003 0.000 0.252 227 G C 0.255 175.039 174.900 -0.193 0.000 1.024 227 G CA -0.011 44.936 45.100 -0.255 0.000 0.755 227 G HN 0.344 nan 8.290 nan 0.000 0.507 228 F N 0.140 120.143 119.950 0.087 0.000 2.664 228 F HA 0.343 4.872 4.527 0.003 0.000 0.296 228 F C 1.791 177.709 175.800 0.196 0.000 1.125 228 F CA 1.087 59.164 58.000 0.129 0.000 1.444 228 F CB 0.430 39.463 39.000 0.054 0.000 1.114 228 F HN 0.247 nan 8.300 nan 0.000 0.576 229 T N 0.810 115.473 114.554 0.182 0.000 2.908 229 T HA 0.296 4.648 4.350 0.003 0.000 0.290 229 T C -1.800 172.562 174.700 -0.563 0.000 1.034 229 T CA -2.199 59.856 62.100 -0.075 0.000 1.010 229 T CB 1.726 70.570 68.868 -0.040 0.000 1.068 229 T HN -0.252 nan 8.240 nan 0.000 0.481 230 P HA 0.017 nan 4.420 nan 0.000 0.226 230 P C 0.156 177.210 177.300 -0.411 0.000 1.153 230 P CA 0.416 63.032 63.100 -0.807 0.000 0.777 230 P CB 0.082 31.482 31.700 -0.500 0.000 0.794 231 D N 1.306 121.536 120.400 -0.284 0.000 2.358 231 D HA -0.005 4.637 4.640 0.003 0.000 0.258 231 D C 1.255 177.424 176.300 -0.218 0.000 1.223 231 D CA 0.077 53.959 54.000 -0.198 0.000 0.886 231 D CB 1.063 41.778 40.800 -0.140 0.000 1.120 231 D HN 0.174 nan 8.370 nan 0.000 0.482 232 K N 2.280 122.564 120.400 -0.193 0.000 2.432 232 K HA 0.025 4.347 4.320 0.003 0.000 0.196 232 K C 0.605 177.043 176.600 -0.271 0.000 1.038 232 K CA 0.677 56.836 56.287 -0.213 0.000 0.986 232 K CB 0.374 32.792 32.500 -0.136 0.000 0.782 232 K HN 0.066 nan 8.250 nan 0.000 0.485 233 N N 1.242 119.822 118.700 -0.200 0.000 2.234 233 N HA -0.009 4.733 4.740 0.003 0.000 0.227 233 N C -0.802 174.625 175.510 -0.140 0.000 1.151 233 N CA 0.099 53.073 53.050 -0.127 0.000 0.865 233 N CB 0.542 39.031 38.487 0.003 0.000 1.066 233 N HN 0.240 nan 8.380 nan 0.000 0.515 234 D N 0.873 121.122 120.400 -0.251 0.000 2.608 234 D HA -0.000 4.642 4.640 0.003 0.000 0.224 234 D C -0.644 175.551 176.300 -0.174 0.000 1.123 234 D CA -0.072 53.840 54.000 -0.147 0.000 1.030 234 D CB -0.205 40.527 40.800 -0.113 0.000 1.093 234 D HN 0.084 nan 8.370 nan 0.000 0.497 235 Y N 0.716 121.019 120.300 0.004 0.000 2.308 235 Y HA 0.397 4.949 4.550 0.003 0.000 0.329 235 Y C 1.145 177.075 175.900 0.049 0.000 1.111 235 Y CA -0.372 57.740 58.100 0.020 0.000 1.179 235 Y CB 1.083 39.550 38.460 0.011 0.000 1.201 235 Y HN 0.213 nan 8.280 nan 0.000 0.483 236 E N 3.516 123.861 120.200 0.241 0.000 2.238 236 E HA 0.456 4.808 4.350 0.003 0.000 0.267 236 E C -1.383 175.343 176.600 0.210 0.000 0.887 236 E CA -1.057 55.462 56.400 0.199 0.000 0.769 236 E CB 1.315 31.108 29.700 0.156 0.000 1.187 236 E HN 0.532 nan 8.360 nan 0.000 0.416 237 F N 1.879 121.874 119.950 0.075 0.000 2.607 237 F HA 0.301 4.830 4.527 0.003 0.000 0.374 237 F C 1.288 177.122 175.800 0.056 0.000 1.104 237 F CA 0.475 58.505 58.000 0.050 0.000 1.296 237 F CB 0.937 39.954 39.000 0.028 0.000 1.085 237 F HN 0.641 nan 8.300 nan 0.000 0.584 238 c N 5.026 123.135 118.600 -0.819 0.000 2.403 238 c HA 0.850 5.422 4.570 0.003 0.000 0.380 238 c C 0.463 173.984 174.090 -0.948 0.000 1.490 238 c CA 0.696 56.646 56.329 -0.632 0.000 2.457 238 c CB -0.555 41.780 42.510 -0.292 0.000 2.341 238 c HN 1.085 nan 8.230 nan 0.000 0.626 239 A N 0.501 122.707 122.820 -1.023 0.000 2.609 239 A HA 0.748 5.070 4.320 0.003 0.000 0.291 239 A C -1.438 175.992 177.584 -0.257 0.000 1.096 239 A CA -0.434 51.262 52.037 -0.569 0.000 0.684 239 A CB 1.063 19.910 19.000 -0.254 0.000 1.282 239 A HN 0.545 nan 8.150 nan 0.000 0.412 240 K N 0.569 121.012 120.400 0.072 0.000 2.525 240 K HA 0.631 4.953 4.320 0.003 0.000 0.254 240 K C -2.120 174.543 176.600 0.105 0.000 0.934 240 K CA -0.488 55.902 56.287 0.172 0.000 0.802 240 K CB 2.259 34.976 32.500 0.362 0.000 1.295 240 K HN 0.570 nan 8.250 nan 0.000 0.433 241 V N 2.080 122.040 119.914 0.076 0.000 2.376 241 V HA 0.398 4.520 4.120 0.003 0.000 0.287 241 V C 0.069 176.195 176.094 0.053 0.000 1.015 241 V CA -0.697 61.642 62.300 0.066 0.000 0.834 241 V CB 0.756 32.620 31.823 0.069 0.000 1.001 241 V HN 0.925 nan 8.190 nan 0.000 0.428 242 E N 3.202 123.425 120.200 0.039 0.000 2.354 242 E HA 0.329 4.680 4.350 0.003 0.000 0.269 242 E C 0.745 177.354 176.600 0.016 0.000 1.036 242 E CA -0.318 56.089 56.400 0.011 0.000 0.876 242 E CB 0.092 29.795 29.700 0.005 0.000 1.009 242 E HN 0.822 nan 8.360 nan 0.000 0.416 243 N N 0.073 118.768 118.700 -0.008 0.000 2.727 243 N HA -0.171 4.571 4.740 0.003 0.000 0.249 243 N C 0.039 175.584 175.510 0.058 0.000 1.048 243 N CA 1.093 54.147 53.050 0.007 0.000 0.714 243 N CB -1.170 37.319 38.487 0.003 0.000 0.959 243 N HN 0.805 nan 8.380 nan 0.000 0.544 244 M N 0.951 120.614 119.600 0.104 0.000 2.211 244 M HA 0.207 4.689 4.480 0.003 0.000 0.356 244 M C 0.432 176.860 176.300 0.213 0.000 1.216 244 M CA -0.406 54.988 55.300 0.158 0.000 1.134 244 M CB 1.117 33.832 32.600 0.191 0.000 1.564 244 M HN 0.058 nan 8.290 nan 0.000 0.463 245 V N 6.886 126.891 119.914 0.151 0.000 2.472 245 V HA 0.769 4.891 4.120 0.003 0.000 0.290 245 V C -0.710 175.452 176.094 0.113 0.000 1.037 245 V CA -0.490 61.893 62.300 0.138 0.000 0.908 245 V CB 1.271 33.152 31.823 0.096 0.000 0.985 245 V HN 0.908 nan 8.190 nan 0.000 0.454 246 I N 2.257 122.876 120.570 0.082 0.000 2.994 246 I HA 0.794 4.966 4.170 0.003 0.000 0.306 246 I C -2.742 173.450 176.117 0.126 0.000 1.195 246 I CA -2.555 58.809 61.300 0.107 0.000 1.001 246 I CB 1.740 39.786 38.000 0.078 0.000 1.244 246 I HN 0.408 nan 8.210 nan 0.000 0.437 247 P HA 0.139 nan 4.420 nan 0.000 0.268 247 P C 0.788 178.173 177.300 0.143 0.000 1.208 247 P CA -0.214 62.937 63.100 0.085 0.000 0.777 247 P CB 0.590 32.280 31.700 -0.017 0.000 0.875 248 T N -1.823 112.780 114.554 0.081 0.000 2.995 248 T HA -0.047 4.305 4.350 0.003 0.000 0.269 248 T C 0.527 175.269 174.700 0.069 0.000 1.091 248 T CA 0.834 62.986 62.100 0.086 0.000 1.128 248 T CB -0.160 68.737 68.868 0.048 0.000 0.891 248 T HN 0.443 nan 8.240 nan 0.000 0.492 249 Q N -0.299 119.505 119.800 0.007 0.000 2.331 249 Q HA 0.647 4.989 4.340 0.003 0.000 0.272 249 Q C -0.739 175.115 176.000 -0.243 0.000 1.062 249 Q CA -0.794 54.952 55.803 -0.096 0.000 0.806 249 Q CB 2.477 31.135 28.738 -0.133 0.000 1.312 249 Q HN 0.509 nan 8.270 nan 0.000 0.431 250 G N 0.798 109.348 108.800 -0.417 0.000 2.623 250 G HA2 0.320 4.282 3.960 0.003 0.000 0.290 250 G HA3 0.320 4.282 3.960 0.003 0.000 0.290 250 G C -1.633 172.860 174.900 -0.679 0.000 1.437 250 G CA -0.591 44.068 45.100 -0.734 0.000 0.798 250 G HN 0.507 nan 8.290 nan 0.000 0.488 251 H N -0.344 118.462 119.070 -0.440 0.000 2.481 251 H HA 0.431 4.989 4.556 0.003 0.000 0.339 251 H C -0.559 174.636 175.328 -0.222 0.000 1.131 251 H CA 0.215 56.143 56.048 -0.200 0.000 1.301 251 H CB 1.513 31.309 29.762 0.057 0.000 1.476 251 H HN 0.195 nan 8.280 nan 0.000 0.529 252 F N 0.212 120.227 119.950 0.108 0.000 2.379 252 F HA 0.470 4.999 4.527 0.003 0.000 0.332 252 F C 1.027 176.744 175.800 -0.139 0.000 1.096 252 F CA -0.056 57.976 58.000 0.052 0.000 1.105 252 F CB 1.733 40.720 39.000 -0.021 0.000 1.189 252 F HN 0.568 nan 8.300 nan 0.000 0.515 253 G N 1.784 110.532 108.800 -0.086 0.000 2.698 253 G HA2 0.643 4.605 3.960 0.003 0.000 0.293 253 G HA3 0.643 4.605 3.960 0.003 0.000 0.293 253 G C -2.240 172.538 174.900 -0.203 0.000 1.437 253 G CA -0.642 43.958 45.100 -0.834 0.000 0.852 253 G HN 0.724 nan 8.290 nan 0.000 0.499 254 I N 0.564 120.997 120.570 -0.228 0.000 2.656 254 I HA 0.746 4.918 4.170 0.003 0.000 0.292 254 I C -0.430 175.701 176.117 0.024 0.000 1.144 254 I CA -0.564 60.765 61.300 0.047 0.000 1.038 254 I CB 2.220 40.315 38.000 0.159 0.000 1.244 254 I HN 0.877 nan 8.210 nan 0.000 0.420 255 S N 5.444 121.223 115.700 0.131 0.000 2.638 255 S HA 1.014 5.486 4.470 0.003 0.000 0.274 255 S C -1.074 173.578 174.600 0.086 0.000 1.157 255 S CA -0.276 58.022 58.200 0.163 0.000 0.826 255 S CB 2.030 65.436 63.200 0.344 0.000 1.139 255 S HN 1.225 nan 8.310 nan 0.000 0.474 256 A N 0.072 122.919 122.820 0.046 0.000 2.610 256 A HA 1.013 5.335 4.320 0.003 0.000 0.291 256 A C -0.856 176.667 177.584 -0.101 0.000 1.086 256 A CA -0.469 51.514 52.037 -0.091 0.000 0.677 256 A CB 0.823 19.646 19.000 -0.295 0.000 1.278 256 A HN 2.290 nan 8.150 nan 0.000 0.414 257 A N -0.185 122.520 122.820 -0.192 0.000 2.606 257 A HA 0.945 5.267 4.320 0.003 0.000 0.293 257 A C -0.267 177.252 177.584 -0.109 0.000 1.082 257 A CA 0.156 52.123 52.037 -0.117 0.000 0.685 257 A CB 1.150 20.103 19.000 -0.077 0.000 1.284 257 A HN 2.247 nan 8.150 nan 0.000 0.408 258 T N -1.249 113.293 114.554 -0.020 0.000 2.942 258 T HA 0.830 5.182 4.350 0.003 0.000 0.289 258 T C 0.469 175.169 174.700 -0.001 0.000 1.044 258 T CA 0.101 62.234 62.100 0.054 0.000 1.023 258 T CB 1.744 70.665 68.868 0.088 0.000 1.123 258 T HN 1.615 nan 8.240 nan 0.000 0.512 259 G N 0.073 108.864 108.800 -0.015 0.000 3.407 259 G HA2 0.553 4.515 3.960 0.003 0.000 0.187 259 G HA3 0.553 4.515 3.960 0.003 0.000 0.187 259 G C 1.081 175.942 174.900 -0.066 0.000 1.262 259 G CA -0.050 45.008 45.100 -0.070 0.000 0.808 259 G HN 0.989 nan 8.290 nan 0.000 0.687 260 G N -0.204 108.528 108.800 -0.112 0.000 2.404 260 G HA2 0.119 4.081 3.960 0.003 0.000 0.215 260 G HA3 0.119 4.081 3.960 0.003 0.000 0.215 260 G C 0.753 175.624 174.900 -0.048 0.000 1.174 260 G CA 0.300 45.352 45.100 -0.080 0.000 0.780 260 G HN 0.328 nan 8.290 nan 0.000 0.537 261 L N 0.645 121.829 121.223 -0.066 0.000 2.399 261 L HA 0.627 4.969 4.340 0.003 0.000 0.266 261 L C 0.067 176.959 176.870 0.036 0.000 1.114 261 L CA -0.607 54.233 54.840 0.001 0.000 0.804 261 L CB 1.823 43.901 42.059 0.031 0.000 1.146 261 L HN 0.154 nan 8.230 nan 0.000 0.451 262 A N 1.662 124.520 122.820 0.063 0.000 2.414 262 A HA 0.561 4.883 4.320 0.003 0.000 0.286 262 A C -1.404 176.236 177.584 0.092 0.000 1.073 262 A CA -0.761 51.334 52.037 0.097 0.000 0.727 262 A CB 0.769 19.812 19.000 0.072 0.000 1.215 262 A HN 0.600 nan 8.150 nan 0.000 0.430 263 D N 1.137 121.607 120.400 0.116 0.000 2.277 263 D HA 0.300 4.942 4.640 0.003 0.000 0.250 263 D C -0.718 175.585 176.300 0.004 0.000 1.032 263 D CA -0.067 53.922 54.000 -0.018 0.000 0.947 263 D CB 1.245 41.919 40.800 -0.210 0.000 1.159 263 D HN 0.483 nan 8.370 nan 0.000 0.460 264 D N 0.771 121.152 120.400 -0.032 0.000 2.348 264 D HA 0.098 4.740 4.640 0.003 0.000 0.253 264 D C -0.147 176.122 176.300 -0.052 0.000 1.161 264 D CA 0.255 54.273 54.000 0.030 0.000 0.876 264 D CB 0.615 41.430 40.800 0.024 0.000 1.160 264 D HN 0.265 nan 8.370 nan 0.000 0.459 265 H N 2.399 121.515 119.070 0.077 0.000 2.638 265 H HA 0.249 4.807 4.556 0.003 0.000 0.303 265 H C -0.729 174.634 175.328 0.059 0.000 1.034 265 H CA -0.675 55.420 56.048 0.079 0.000 1.225 265 H CB 1.271 31.069 29.762 0.060 0.000 1.394 265 H HN 0.269 nan 8.280 nan 0.000 0.477 266 D N 2.745 123.243 120.400 0.163 0.000 2.362 266 D HA 0.169 4.810 4.640 0.003 0.000 0.247 266 D C -0.395 175.999 176.300 0.157 0.000 1.050 266 D CA -0.558 53.515 54.000 0.122 0.000 0.839 266 D CB 3.455 44.306 40.800 0.085 0.000 1.283 266 D HN 0.209 nan 8.370 nan 0.000 0.477 267 V N 3.085 123.083 119.914 0.139 0.000 2.417 267 V HA 0.147 4.269 4.120 0.003 0.000 0.291 267 V C 0.291 176.507 176.094 0.204 0.000 1.024 267 V CA -0.335 62.084 62.300 0.198 0.000 0.861 267 V CB 1.282 33.243 31.823 0.230 0.000 0.985 267 V HN 0.431 nan 8.190 nan 0.000 0.436 268 L N 5.355 126.680 121.223 0.170 0.000 2.249 268 L HA 0.361 4.703 4.340 0.003 0.000 0.207 268 L C 0.903 177.876 176.870 0.171 0.000 1.090 268 L CA 1.385 56.307 54.840 0.137 0.000 0.802 268 L CB 0.007 42.108 42.059 0.070 0.000 0.947 268 L HN 0.916 nan 8.230 nan 0.000 0.453 269 S N -2.281 113.476 115.700 0.095 0.000 2.552 269 S HA 0.543 5.015 4.470 0.003 0.000 0.272 269 S C -1.270 173.124 174.600 -0.344 0.000 1.150 269 S CA -0.717 57.420 58.200 -0.104 0.000 0.849 269 S CB 1.571 64.752 63.200 -0.031 0.000 1.113 269 S HN -0.095 nan 8.310 nan 0.000 0.458 270 F N 1.909 121.283 119.950 -0.960 0.000 2.659 270 F HA 0.646 5.175 4.527 0.003 0.000 0.342 270 F C -1.723 173.839 175.800 -0.398 0.000 1.168 270 F CA -0.938 56.624 58.000 -0.730 0.000 1.003 270 F CB 1.019 39.313 39.000 -1.178 0.000 1.267 270 F HN 0.680 nan 8.300 nan 0.000 0.463 271 L N 5.900 127.103 121.223 -0.033 0.000 2.319 271 L HA 0.529 4.871 4.340 0.003 0.000 0.281 271 L C -0.217 176.711 176.870 0.096 0.000 1.005 271 L CA -0.542 54.380 54.840 0.138 0.000 0.828 271 L CB 1.900 44.063 42.059 0.174 0.000 1.227 271 L HN 0.465 nan 8.230 nan 0.000 0.415 272 T N 2.548 117.125 114.554 0.039 0.000 2.867 272 T HA 0.658 5.010 4.350 0.003 0.000 0.282 272 T C -0.662 173.853 174.700 -0.308 0.000 1.000 272 T CA -0.170 61.893 62.100 -0.062 0.000 1.042 272 T CB 0.895 69.737 68.868 -0.043 0.000 0.973 272 T HN 0.105 nan 8.240 nan 0.000 0.465 273 F N 1.298 121.283 119.950 0.058 0.000 2.556 273 F HA 0.418 4.947 4.527 0.003 0.000 0.314 273 F C 0.366 176.108 175.800 -0.097 0.000 1.106 273 F CA -1.050 56.967 58.000 0.029 0.000 0.911 273 F CB 2.004 41.055 39.000 0.084 0.000 1.190 273 F HN 0.357 nan 8.300 nan 0.000 0.448 274 Q N 3.520 123.252 119.800 -0.113 0.000 2.261 274 Q HA 0.556 4.898 4.340 0.003 0.000 0.252 274 Q C -1.428 174.538 176.000 -0.058 0.000 0.915 274 Q CA -0.454 55.172 55.803 -0.296 0.000 0.915 274 Q CB 1.161 29.552 28.738 -0.578 0.000 1.204 274 Q HN 0.683 nan 8.270 nan 0.000 0.421 275 L N 3.212 124.419 121.223 -0.027 0.000 2.322 275 L HA 0.536 4.878 4.340 0.003 0.000 0.281 275 L C -0.379 176.422 176.870 -0.115 0.000 1.014 275 L CA -0.587 54.200 54.840 -0.089 0.000 0.815 275 L CB 2.025 44.039 42.059 -0.076 0.000 1.247 275 L HN 0.707 nan 8.230 nan 0.000 0.421 276 T N 0.285 114.702 114.554 -0.228 0.000 2.930 276 T HA 0.558 4.910 4.350 0.003 0.000 0.290 276 T C -0.449 174.142 174.700 -0.182 0.000 1.052 276 T CA -0.665 61.298 62.100 -0.228 0.000 1.017 276 T CB 2.493 71.109 68.868 -0.421 0.000 1.137 276 T HN 0.719 nan 8.240 nan 0.000 0.511 277 E N 0.000 120.134 120.200 -0.110 0.000 2.725 277 E HA 0.000 4.352 4.350 0.003 0.000 0.291 277 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 277 E CB 0.000 29.719 29.700 0.032 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440