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 3h9k_1_D DATA FIRST_RESID 27 DATA SEQUENCE PHGELQYLGQ IQHILRCGVR KDDRTGTGTL SVFGMQARYS LRDEFPLLTT DATA SEQUENCE KRVFWKGVLE ELLWFIKGST NAKELSSKGV KIWDANGSRD FLDSLGFSTR DATA SEQUENCE EEGDLGPVYG FQWRHFGAEY RDMESDYSGQ GVDQLQKVID TIKTNPDDRR DATA SEQUENCE IIMCAWNPRD LPLMALPPCH ALCQFYVVNS ELSCQLYQRS GDMGLGVPFN DATA SEQUENCE IASYALLTYM IAHITGLKPG DFIHTLGDAH IYLNHIEPLK IQLQREPRPF DATA SEQUENCE PKLRILRKVE KIDDFKAEDF QIEGYNPHPT 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 27 P HA 0.000 nan 4.420 nan 0.000 0.216 27 P C 0.000 177.366 177.300 0.110 0.000 1.155 27 P CA 0.000 63.152 63.100 0.087 0.000 0.800 27 P CB 0.000 31.755 31.700 0.092 0.000 0.726 28 H N -0.099 118.993 119.070 0.037 0.000 2.683 28 H HA 0.313 4.870 4.556 0.002 0.000 0.339 28 H C 1.351 176.733 175.328 0.089 0.000 1.081 28 H CA 1.164 57.218 56.048 0.010 0.000 1.432 28 H CB 1.413 31.125 29.762 -0.083 0.000 1.462 28 H HN 0.674 nan 8.280 nan 0.000 0.557 29 G N 3.348 112.267 108.800 0.198 0.000 2.586 29 G HA2 -0.209 3.751 3.960 0.001 0.000 0.215 29 G HA3 -0.209 3.751 3.960 0.001 0.000 0.215 29 G C 1.266 176.580 174.900 0.691 0.000 1.128 29 G CA 0.571 45.981 45.100 0.516 0.000 0.774 29 G HN 0.741 nan 8.290 nan 0.000 0.543 30 E N -0.285 120.307 120.200 0.654 0.000 2.250 30 E HA 0.133 4.484 4.350 0.001 0.000 0.192 30 E C 2.249 179.046 176.600 0.327 0.000 0.986 30 E CA -0.224 56.423 56.400 0.412 0.000 0.849 30 E CB -0.129 29.555 29.700 -0.026 0.000 0.797 30 E HN 0.380 nan 8.360 nan 0.000 0.482 31 L N 0.963 122.334 121.223 0.247 0.000 2.349 31 L HA -0.216 4.125 4.340 0.001 0.000 0.220 31 L C 2.575 179.568 176.870 0.205 0.000 1.130 31 L CA 1.084 56.029 54.840 0.175 0.000 0.791 31 L CB -0.256 41.883 42.059 0.133 0.000 0.918 31 L HN 0.327 nan 8.230 nan 0.000 0.444 32 Q N -0.959 119.014 119.800 0.290 0.000 2.049 32 Q HA -0.230 4.111 4.340 0.001 0.000 0.198 32 Q C 2.126 178.303 176.000 0.295 0.000 0.971 32 Q CA 1.586 57.538 55.803 0.249 0.000 0.833 32 Q CB -0.123 28.766 28.738 0.253 0.000 0.896 32 Q HN 0.492 nan 8.270 nan 0.000 0.434 33 Y N 0.818 121.311 120.300 0.322 0.000 2.070 33 Y HA -0.295 4.256 4.550 0.001 0.000 0.279 33 Y C 1.746 177.749 175.900 0.172 0.000 1.134 33 Y CA 1.601 59.872 58.100 0.286 0.000 1.113 33 Y CB -0.384 38.258 38.460 0.303 0.000 0.981 33 Y HN 0.097 nan 8.280 nan 0.000 0.487 34 L N 1.052 122.433 121.223 0.262 0.000 2.129 34 L HA -0.181 4.160 4.340 0.001 0.000 0.212 34 L C 2.754 179.628 176.870 0.008 0.000 1.087 34 L CA 1.957 56.843 54.840 0.076 0.000 0.757 34 L CB -1.766 40.381 42.059 0.146 0.000 0.896 34 L HN 0.493 nan 8.230 nan 0.000 0.434 35 G N -1.519 107.316 108.800 0.058 0.000 2.432 35 G HA2 -0.250 3.710 3.960 0.001 0.000 0.219 35 G HA3 -0.250 3.710 3.960 0.001 0.000 0.219 35 G C 1.561 176.473 174.900 0.021 0.000 1.135 35 G CA 0.491 45.616 45.100 0.042 0.000 0.767 35 G HN 0.478 nan 8.290 nan 0.000 0.550 36 Q N -0.361 119.427 119.800 -0.019 0.000 2.083 36 Q HA 0.095 4.436 4.340 0.001 0.000 0.198 36 Q C 2.615 178.603 176.000 -0.020 0.000 0.969 36 Q CA 0.681 56.475 55.803 -0.015 0.000 0.838 36 Q CB -0.117 28.588 28.738 -0.055 0.000 0.900 36 Q HN 0.519 nan 8.270 nan 0.000 0.436 37 I N 0.818 121.310 120.570 -0.130 0.000 2.226 37 I HA -0.285 3.886 4.170 0.001 0.000 0.245 37 I C 2.469 178.572 176.117 -0.023 0.000 1.100 37 I CA 0.908 62.147 61.300 -0.102 0.000 1.374 37 I CB -0.315 37.600 38.000 -0.142 0.000 1.057 37 I HN 0.241 nan 8.210 nan 0.000 0.413 38 Q N 0.065 119.866 119.800 0.002 0.000 2.096 38 Q HA -0.281 4.060 4.340 0.001 0.000 0.204 38 Q C 2.180 178.210 176.000 0.051 0.000 0.982 38 Q CA 1.882 57.701 55.803 0.027 0.000 0.850 38 Q CB -0.517 28.244 28.738 0.038 0.000 0.901 38 Q HN 0.592 nan 8.270 nan 0.000 0.422 39 H N 0.316 119.372 119.070 -0.024 0.000 2.357 39 H HA 0.008 4.565 4.556 0.002 0.000 0.301 39 H C 1.949 177.271 175.328 -0.011 0.000 1.082 39 H CA 1.534 57.573 56.048 -0.016 0.000 1.342 39 H CB -0.164 29.586 29.762 -0.021 0.000 1.389 39 H HN 0.144 nan 8.280 nan 0.000 0.511 40 I N -0.220 120.312 120.570 -0.062 0.000 2.315 40 I HA -0.220 3.951 4.170 0.001 0.000 0.248 40 I C 2.035 178.104 176.117 -0.081 0.000 1.117 40 I CA 0.869 62.113 61.300 -0.093 0.000 1.404 40 I CB -0.155 37.831 38.000 -0.023 0.000 1.071 40 I HN 0.252 nan 8.210 nan 0.000 0.419 41 L N 0.132 121.326 121.223 -0.048 0.000 2.217 41 L HA -0.146 4.195 4.340 0.001 0.000 0.211 41 L C 2.607 179.452 176.870 -0.043 0.000 1.107 41 L CA 0.786 55.609 54.840 -0.028 0.000 0.783 41 L CB -0.293 41.762 42.059 -0.008 0.000 0.919 41 L HN 0.189 nan 8.230 nan 0.000 0.442 42 R N -0.789 119.668 120.500 -0.072 0.000 2.074 42 R HA 0.023 4.363 4.340 0.001 0.000 0.218 42 R C 1.942 178.178 176.300 -0.107 0.000 1.137 42 R CA 1.585 57.643 56.100 -0.069 0.000 0.998 42 R CB -0.693 29.582 30.300 -0.042 0.000 0.895 42 R HN 0.196 nan 8.270 nan 0.000 0.442 43 C N 0.495 119.662 119.300 -0.221 0.000 2.912 43 C HA 0.514 4.975 4.460 0.001 0.000 0.274 43 C C 1.179 176.063 174.990 -0.177 0.000 1.248 43 C CA -0.435 58.452 59.018 -0.218 0.000 1.694 43 C CB -0.460 27.088 27.740 -0.319 0.000 2.024 43 C HN 0.589 nan 8.230 nan 0.000 0.605 44 G N 1.176 109.873 108.800 -0.171 0.000 2.614 44 G HA2 0.418 4.378 3.960 0.001 0.000 0.239 44 G HA3 0.418 4.378 3.960 0.001 0.000 0.239 44 G C -0.177 174.699 174.900 -0.040 0.000 1.240 44 G CA 0.665 45.715 45.100 -0.084 0.000 0.842 44 G HN 0.595 nan 8.290 nan 0.000 0.584 45 V N -0.905 119.001 119.914 -0.013 0.000 3.046 45 V HA 0.843 4.964 4.120 0.001 0.000 0.316 45 V C 0.115 176.211 176.094 0.004 0.000 1.104 45 V CA -1.658 60.639 62.300 -0.006 0.000 1.006 45 V CB 1.783 33.603 31.823 -0.006 0.000 1.058 45 V HN 0.818 nan 8.190 nan 0.000 0.440 46 R N 2.398 122.900 120.500 0.003 0.000 2.484 46 R HA 0.425 4.766 4.340 0.001 0.000 0.293 46 R C -0.435 175.865 176.300 0.001 0.000 1.023 46 R CA 0.613 56.718 56.100 0.007 0.000 1.037 46 R CB -0.306 29.997 30.300 0.005 0.000 0.951 46 R HN 0.972 nan 8.270 nan 0.000 0.418 47 K N 3.597 123.999 120.400 0.002 0.000 2.581 47 K HA 0.223 4.544 4.320 0.001 0.000 0.249 47 K C -1.393 175.197 176.600 -0.016 0.000 0.966 47 K CA -0.740 55.538 56.287 -0.016 0.000 0.811 47 K CB 1.175 33.657 32.500 -0.030 0.000 1.223 47 K HN 0.634 nan 8.250 nan 0.000 0.438 48 D N 2.508 122.898 120.400 -0.017 0.000 2.339 48 D HA 0.035 4.676 4.640 0.001 0.000 0.245 48 D C 0.111 176.397 176.300 -0.023 0.000 1.115 48 D CA 0.277 54.273 54.000 -0.007 0.000 0.917 48 D CB 1.186 41.983 40.800 -0.006 0.000 1.192 48 D HN 0.584 nan 8.370 nan 0.000 0.428 49 D N -0.475 119.925 120.400 0.000 0.000 2.539 49 D HA 0.132 4.773 4.640 0.001 0.000 0.280 49 D C 1.012 177.315 176.300 0.006 0.000 1.208 49 D CA -0.491 53.503 54.000 -0.009 0.000 1.088 49 D CB 0.609 41.432 40.800 0.038 0.000 1.149 49 D HN 0.145 nan 8.370 nan 0.000 0.596 50 R N -1.113 119.398 120.500 0.018 0.000 2.152 50 R HA -0.044 4.297 4.340 0.001 0.000 0.232 50 R C 1.492 177.804 176.300 0.019 0.000 1.117 50 R CA 1.324 57.436 56.100 0.020 0.000 0.981 50 R CB -0.771 29.550 30.300 0.034 0.000 0.870 50 R HN 0.473 nan 8.270 nan 0.000 0.451 51 T N -0.530 114.040 114.554 0.027 0.000 3.081 51 T HA 0.153 4.503 4.350 0.001 0.000 0.250 51 T C 1.182 175.885 174.700 0.005 0.000 1.100 51 T CA 0.720 62.829 62.100 0.016 0.000 1.038 51 T CB 0.591 69.469 68.868 0.015 0.000 0.962 51 T HN 0.582 nan 8.240 nan 0.000 0.516 52 G N 1.439 110.244 108.800 0.008 0.000 2.148 52 G HA2 -0.325 3.636 3.960 0.001 0.000 0.254 52 G HA3 -0.325 3.636 3.960 0.001 0.000 0.254 52 G C 0.897 175.798 174.900 0.002 0.000 0.981 52 G CA 0.702 45.803 45.100 0.002 0.000 0.670 52 G HN 0.450 nan 8.290 nan 0.000 0.528 53 T N -0.065 114.495 114.554 0.011 0.000 2.411 53 T HA 0.339 4.690 4.350 0.001 0.000 0.240 53 T C 1.442 176.152 174.700 0.016 0.000 1.311 53 T CA 2.417 64.516 62.100 -0.001 0.000 1.306 53 T CB -0.325 68.538 68.868 -0.008 0.000 0.872 53 T HN 2.075 nan 8.240 nan 0.000 0.390 54 G N 0.512 109.354 108.800 0.069 0.000 2.026 54 G HA2 0.424 4.385 3.960 0.001 0.000 0.208 54 G HA3 0.424 4.385 3.960 0.001 0.000 0.208 54 G C -0.520 174.462 174.900 0.137 0.000 1.640 54 G CA -0.229 44.911 45.100 0.067 0.000 0.946 54 G HN 0.744 nan 8.290 nan 0.000 0.709 55 T N -1.159 113.459 114.554 0.106 0.000 2.778 55 T HA 0.821 5.172 4.350 0.001 0.000 0.293 55 T C -1.466 173.280 174.700 0.077 0.000 1.144 55 T CA -0.993 61.182 62.100 0.126 0.000 1.010 55 T CB 2.216 71.144 68.868 0.100 0.000 1.325 55 T HN 1.126 nan 8.240 nan 0.000 0.515 56 L N 2.600 123.874 121.223 0.086 0.000 2.325 56 L HA 0.767 5.108 4.340 0.001 0.000 0.281 56 L C -0.133 176.784 176.870 0.079 0.000 1.004 56 L CA 0.089 54.964 54.840 0.058 0.000 0.823 56 L CB 1.382 43.468 42.059 0.045 0.000 1.236 56 L HN 1.145 nan 8.230 nan 0.000 0.415 57 S N 3.289 119.027 115.700 0.063 0.000 2.627 57 S HA 0.951 5.422 4.470 0.001 0.000 0.283 57 S C -1.098 173.545 174.600 0.071 0.000 1.127 57 S CA -0.748 57.509 58.200 0.094 0.000 0.863 57 S CB 2.134 65.405 63.200 0.119 0.000 1.121 57 S HN 0.256 nan 8.310 nan 0.000 0.479 58 V N 1.484 121.462 119.914 0.106 0.000 2.841 58 V HA 0.528 4.649 4.120 0.001 0.000 0.310 58 V C -1.425 174.787 176.094 0.198 0.000 1.090 58 V CA -0.724 61.647 62.300 0.119 0.000 0.930 58 V CB 1.882 33.764 31.823 0.098 0.000 1.014 58 V HN 0.941 nan 8.190 nan 0.000 0.425 59 F N 3.407 123.374 119.950 0.028 0.000 2.404 59 F HA 0.694 5.222 4.527 0.002 0.000 0.354 59 F C 0.626 176.434 175.800 0.013 0.000 1.122 59 F CA 0.626 58.637 58.000 0.018 0.000 1.080 59 F CB 1.171 40.179 39.000 0.014 0.000 1.131 59 F HN 0.837 nan 8.300 nan 0.000 0.471 60 G N 7.180 115.665 108.800 -0.525 0.000 3.292 60 G HA2 -0.117 3.844 3.960 0.001 0.000 0.636 60 G HA3 -0.117 3.844 3.960 0.001 0.000 0.636 60 G C -1.277 173.487 174.900 -0.228 0.000 1.069 60 G CA -0.550 44.275 45.100 -0.458 0.000 0.890 60 G HN 0.697 nan 8.290 nan 0.000 0.427 61 M N 1.295 120.749 119.600 -0.244 0.000 2.520 61 M HA 0.626 5.107 4.480 0.001 0.000 0.283 61 M C -0.436 175.730 176.300 -0.223 0.000 1.237 61 M CA -0.782 54.411 55.300 -0.179 0.000 0.885 61 M CB 2.910 35.442 32.600 -0.112 0.000 1.727 61 M HN 0.600 nan 8.290 nan 0.000 0.468 62 Q N 1.036 120.725 119.800 -0.185 0.000 2.309 62 Q HA 0.836 5.177 4.340 0.001 0.000 0.273 62 Q C -2.115 173.779 176.000 -0.178 0.000 1.040 62 Q CA -0.514 55.168 55.803 -0.202 0.000 0.834 62 Q CB 3.074 31.695 28.738 -0.195 0.000 1.345 62 Q HN 0.866 nan 8.270 nan 0.000 0.414 63 A N 3.078 125.770 122.820 -0.214 0.000 2.475 63 A HA 0.761 5.082 4.320 0.001 0.000 0.301 63 A C -1.608 175.687 177.584 -0.483 0.000 1.059 63 A CA -0.681 51.160 52.037 -0.327 0.000 0.710 63 A CB 1.915 20.708 19.000 -0.346 0.000 1.288 63 A HN 0.692 nan 8.150 nan 0.000 0.408 64 R N 1.757 121.974 120.500 -0.473 0.000 2.371 64 R HA 0.529 4.870 4.340 0.001 0.000 0.312 64 R C -1.948 174.203 176.300 -0.248 0.000 0.980 64 R CA -0.295 55.610 56.100 -0.325 0.000 0.867 64 R CB 0.597 30.801 30.300 -0.159 0.000 1.163 64 R HN 0.675 nan 8.270 nan 0.000 0.492 65 Y N 1.678 122.056 120.300 0.129 0.000 2.331 65 Y HA 0.228 4.779 4.550 0.001 0.000 0.338 65 Y C 0.695 176.652 175.900 0.095 0.000 0.976 65 Y CA -0.579 57.602 58.100 0.136 0.000 1.137 65 Y CB 1.935 40.484 38.460 0.148 0.000 1.172 65 Y HN 0.454 nan 8.280 nan 0.000 0.478 66 S N 3.698 119.531 115.700 0.222 0.000 2.562 66 S HA 0.285 4.756 4.470 0.001 0.000 0.281 66 S C 0.440 175.083 174.600 0.071 0.000 1.333 66 S CA -0.276 58.001 58.200 0.129 0.000 1.052 66 S CB 0.211 63.480 63.200 0.114 0.000 0.884 66 S HN 0.743 nan 8.310 nan 0.000 0.506 67 L N 3.594 124.848 121.223 0.053 0.000 3.016 67 L HA 0.327 4.667 4.340 0.001 0.000 0.267 67 L C 1.910 178.813 176.870 0.055 0.000 1.182 67 L CA -0.463 54.399 54.840 0.036 0.000 0.997 67 L CB -0.200 41.847 42.059 -0.021 0.000 1.354 67 L HN 0.466 nan 8.230 nan 0.000 0.569 68 R N 2.359 122.887 120.500 0.048 0.000 2.221 68 R HA -0.190 4.151 4.340 0.001 0.000 0.215 68 R C 1.595 177.956 176.300 0.101 0.000 1.092 68 R CA 2.639 58.767 56.100 0.048 0.000 0.858 68 R CB -0.516 29.813 30.300 0.048 0.000 0.791 68 R HN 0.513 nan 8.270 nan 0.000 0.442 69 D N -0.069 120.392 120.400 0.102 0.000 2.354 69 D HA -0.020 4.620 4.640 0.001 0.000 0.209 69 D C 0.132 176.513 176.300 0.134 0.000 1.015 69 D CA 0.080 54.148 54.000 0.113 0.000 0.867 69 D CB 0.041 40.890 40.800 0.081 0.000 0.933 69 D HN 0.351 nan 8.370 nan 0.000 0.520 70 E N -0.084 120.201 120.200 0.141 0.000 2.355 70 E HA 0.388 4.739 4.350 0.001 0.000 0.261 70 E C -1.417 175.255 176.600 0.120 0.000 0.943 70 E CA -1.096 55.388 56.400 0.140 0.000 0.806 70 E CB 1.411 31.211 29.700 0.168 0.000 1.286 70 E HN 0.071 nan 8.360 nan 0.000 0.424 71 F N 1.740 121.598 119.950 -0.154 0.000 2.493 71 F HA 0.366 4.893 4.527 0.001 0.000 0.329 71 F C -2.322 173.092 175.800 -0.644 0.000 1.126 71 F CA -2.792 55.014 58.000 -0.325 0.000 0.937 71 F CB 2.126 40.875 39.000 -0.418 0.000 1.146 71 F HN 0.138 nan 8.300 nan 0.000 0.442 72 P HA 0.075 nan 4.420 nan 0.000 0.259 72 P C -0.979 175.906 177.300 -0.692 0.000 1.635 72 P CA 0.138 62.397 63.100 -1.402 0.000 1.199 72 P CB 0.493 31.558 31.700 -1.059 0.000 1.850 73 L N 5.397 126.437 121.223 -0.305 0.000 2.353 73 L HA 0.254 4.595 4.340 0.001 0.000 0.270 73 L C -0.128 176.918 176.870 0.294 0.000 1.003 73 L CA -1.054 53.800 54.840 0.024 0.000 0.862 73 L CB 0.931 42.902 42.059 -0.147 0.000 1.221 73 L HN 0.064 nan 8.230 nan 0.000 0.430 74 L N 3.741 125.072 121.223 0.179 0.000 2.693 74 L HA -0.057 4.283 4.340 0.001 0.000 0.292 74 L C 1.468 178.502 176.870 0.273 0.000 1.243 74 L CA 1.316 56.260 54.840 0.173 0.000 0.903 74 L CB -0.052 41.962 42.059 -0.074 0.000 1.160 74 L HN 0.862 nan 8.230 nan 0.000 0.496 75 T N -3.591 111.072 114.554 0.181 0.000 2.971 75 T HA -0.024 4.327 4.350 0.001 0.000 0.252 75 T C 1.246 176.008 174.700 0.104 0.000 1.022 75 T CA 0.418 62.594 62.100 0.127 0.000 0.980 75 T CB -0.050 68.853 68.868 0.058 0.000 1.044 75 T HN 0.616 nan 8.240 nan 0.000 0.501 76 T N 0.102 114.704 114.554 0.080 0.000 3.215 76 T HA 0.265 4.616 4.350 0.001 0.000 0.254 76 T C 0.373 175.113 174.700 0.066 0.000 1.149 76 T CA -0.080 62.063 62.100 0.071 0.000 1.042 76 T CB -0.174 68.718 68.868 0.040 0.000 0.966 76 T HN 0.300 nan 8.240 nan 0.000 0.534 77 K N 0.891 121.341 120.400 0.082 0.000 2.609 77 K HA 0.168 4.489 4.320 0.001 0.000 0.261 77 K C -1.238 175.423 176.600 0.102 0.000 0.945 77 K CA -0.400 55.932 56.287 0.076 0.000 0.898 77 K CB 1.686 34.229 32.500 0.073 0.000 1.349 77 K HN 0.154 nan 8.250 nan 0.000 0.420 78 R N 1.177 121.729 120.500 0.087 0.000 2.679 78 R HA 0.252 4.593 4.340 0.001 0.000 0.268 78 R C -0.108 176.336 176.300 0.239 0.000 1.044 78 R CA -0.191 55.998 56.100 0.149 0.000 1.105 78 R CB 0.515 30.871 30.300 0.094 0.000 0.989 78 R HN 0.203 nan 8.270 nan 0.000 0.447 79 V N 4.039 124.170 119.914 0.362 0.000 2.487 79 V HA 0.106 4.226 4.120 0.001 0.000 0.298 79 V C -0.318 176.003 176.094 0.379 0.000 1.028 79 V CA -0.705 61.785 62.300 0.317 0.000 0.860 79 V CB 1.381 33.335 31.823 0.219 0.000 0.991 79 V HN 0.571 nan 8.190 nan 0.000 0.427 80 F N 5.949 126.022 119.950 0.205 0.000 2.636 80 F HA 0.018 4.546 4.527 0.002 0.000 0.338 80 F C 1.124 176.973 175.800 0.082 0.000 1.305 80 F CA -0.462 57.643 58.000 0.176 0.000 1.138 80 F CB -0.298 38.826 39.000 0.205 0.000 1.579 80 F HN 0.830 nan 8.300 nan 0.000 0.679 81 W N 4.838 126.047 121.300 -0.152 0.000 2.321 81 W HA -0.284 4.377 4.660 0.002 0.000 0.306 81 W C 1.883 178.060 176.519 -0.570 0.000 1.217 81 W CA 1.928 59.033 57.345 -0.399 0.000 1.257 81 W CB -0.151 29.110 29.460 -0.332 0.000 1.145 81 W HN 0.511 nan 8.180 nan 0.000 0.509 82 K N 0.277 120.280 120.400 -0.662 0.000 2.113 82 K HA -0.175 4.146 4.320 0.001 0.000 0.208 82 K C 2.179 178.161 176.600 -1.031 0.000 1.047 82 K CA 2.082 57.924 56.287 -0.742 0.000 0.928 82 K CB -0.770 31.499 32.500 -0.384 0.000 0.716 82 K HN 0.199 nan 8.250 nan 0.000 0.446 83 G N 0.335 108.184 108.800 -1.583 0.000 2.394 83 G HA2 -0.168 3.793 3.960 0.001 0.000 0.214 83 G HA3 -0.168 3.793 3.960 0.001 0.000 0.214 83 G C 1.488 176.034 174.900 -0.589 0.000 1.176 83 G CA 0.644 45.234 45.100 -0.851 0.000 0.786 83 G HN 0.184 nan 8.290 nan 0.000 0.533 84 V N 0.653 119.994 119.914 -0.955 0.000 2.324 84 V HA -0.177 3.944 4.120 0.001 0.000 0.250 84 V C 2.697 178.198 176.094 -0.989 0.000 1.060 84 V CA 1.842 63.443 62.300 -1.165 0.000 1.042 84 V CB -0.402 30.647 31.823 -1.290 0.000 0.650 84 V HN 0.333 nan 8.190 nan 0.000 0.450 85 L N -0.076 120.407 121.223 -1.232 0.000 2.049 85 L HA -0.017 4.324 4.340 0.001 0.000 0.203 85 L C 2.391 178.911 176.870 -0.583 0.000 1.074 85 L CA 1.988 56.204 54.840 -1.040 0.000 0.749 85 L CB -0.657 40.681 42.059 -1.200 0.000 0.907 85 L HN 0.286 nan 8.230 nan 0.000 0.439 86 E N -0.210 119.688 120.200 -0.503 0.000 2.153 86 E HA -0.253 4.098 4.350 0.001 0.000 0.194 86 E C 2.102 178.558 176.600 -0.240 0.000 0.988 86 E CA 1.427 57.648 56.400 -0.299 0.000 0.811 86 E CB -0.086 29.452 29.700 -0.271 0.000 0.746 86 E HN 0.619 nan 8.360 nan 0.000 0.466 87 E N -0.644 119.371 120.200 -0.308 0.000 2.051 87 E HA -0.137 4.214 4.350 0.001 0.000 0.189 87 E C 1.997 178.305 176.600 -0.486 0.000 0.979 87 E CA 0.703 56.906 56.400 -0.329 0.000 0.803 87 E CB -0.141 29.395 29.700 -0.273 0.000 0.761 87 E HN 0.273 nan 8.360 nan 0.000 0.451 88 L N 1.308 122.304 121.223 -0.378 0.000 2.081 88 L HA -0.186 4.154 4.340 0.001 0.000 0.212 88 L C 2.138 178.982 176.870 -0.043 0.000 1.080 88 L CA 1.564 56.305 54.840 -0.164 0.000 0.754 88 L CB -0.457 41.486 42.059 -0.193 0.000 0.893 88 L HN 0.216 nan 8.230 nan 0.000 0.433 89 L N -2.450 118.727 121.223 -0.077 0.000 2.141 89 L HA -0.203 4.138 4.340 0.001 0.000 0.209 89 L C 2.287 179.214 176.870 0.094 0.000 1.094 89 L CA 1.247 56.111 54.840 0.041 0.000 0.763 89 L CB -0.727 41.354 42.059 0.037 0.000 0.908 89 L HN 0.500 nan 8.230 nan 0.000 0.437 90 W N 0.088 121.271 121.300 -0.194 0.000 2.519 90 W HA -0.136 4.525 4.660 0.001 0.000 0.266 90 W C 1.989 178.437 176.519 -0.119 0.000 1.253 90 W CA 0.812 58.043 57.345 -0.190 0.000 1.274 90 W CB -0.083 29.187 29.460 -0.317 0.000 1.114 90 W HN -0.023 nan 8.180 nan 0.000 0.596 91 F N 0.577 120.407 119.950 -0.201 0.000 2.098 91 F HA -0.089 4.439 4.527 0.001 0.000 0.294 91 F C 2.304 178.001 175.800 -0.171 0.000 1.107 91 F CA 1.351 59.084 58.000 -0.446 0.000 1.234 91 F CB -1.383 37.257 39.000 -0.599 0.000 1.002 91 F HN -0.230 nan 8.300 nan 0.000 0.472 92 I N 0.072 120.806 120.570 0.274 0.000 2.248 92 I HA -0.345 3.825 4.170 0.001 0.000 0.248 92 I C 1.998 178.210 176.117 0.158 0.000 1.107 92 I CA 1.458 62.934 61.300 0.293 0.000 1.373 92 I CB -0.641 37.525 38.000 0.276 0.000 1.055 92 I HN 0.113 nan 8.210 nan 0.000 0.418 93 K N 1.006 121.458 120.400 0.086 0.000 2.442 93 K HA -0.025 4.296 4.320 0.001 0.000 0.198 93 K C 1.359 177.978 176.600 0.031 0.000 1.044 93 K CA 0.750 57.075 56.287 0.062 0.000 0.948 93 K CB -0.301 32.232 32.500 0.056 0.000 0.762 93 K HN 0.540 nan 8.250 nan 0.000 0.472 94 G N 1.816 110.608 108.800 -0.015 0.000 2.198 94 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 94 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 94 G C 0.020 174.905 174.900 -0.026 0.000 1.025 94 G CA 0.538 45.639 45.100 0.002 0.000 0.769 94 G HN 0.346 nan 8.290 nan 0.000 0.507 95 S N -0.188 115.357 115.700 -0.259 0.000 2.523 95 S HA 0.565 5.035 4.470 0.001 0.000 0.275 95 S C 1.414 175.779 174.600 -0.392 0.000 1.281 95 S CA 0.865 58.915 58.200 -0.250 0.000 1.050 95 S CB 0.845 63.904 63.200 -0.235 0.000 0.937 95 S HN 1.165 nan 8.310 nan 0.000 0.492 96 T N 1.456 115.989 114.554 -0.035 0.000 3.215 96 T HA 0.294 4.644 4.350 0.001 0.000 0.271 96 T C -0.061 174.750 174.700 0.185 0.000 1.012 96 T CA -0.616 61.488 62.100 0.006 0.000 0.899 96 T CB -0.605 68.321 68.868 0.097 0.000 1.089 96 T HN 0.505 nan 8.240 nan 0.000 0.552 97 N N 0.542 119.420 118.700 0.297 0.000 2.424 97 N HA 0.660 5.400 4.740 0.001 0.000 0.271 97 N C 1.118 176.861 175.510 0.388 0.000 0.985 97 N CA -0.119 53.114 53.050 0.306 0.000 0.921 97 N CB 1.420 40.046 38.487 0.232 0.000 1.149 97 N HN 0.154 nan 8.380 nan 0.000 0.492 98 A N 3.978 126.931 122.820 0.221 0.000 1.873 98 A HA -0.087 4.234 4.320 0.001 0.000 0.215 98 A C 1.757 179.317 177.584 -0.040 0.000 1.186 98 A CA 1.240 53.311 52.037 0.057 0.000 0.616 98 A CB -0.312 18.748 19.000 0.100 0.000 0.823 98 A HN 0.774 nan 8.150 nan 0.000 0.442 99 K N -0.287 120.131 120.400 0.029 0.000 2.211 99 K HA -0.126 4.195 4.320 0.001 0.000 0.204 99 K C 1.635 178.229 176.600 -0.010 0.000 1.047 99 K CA 1.124 57.415 56.287 0.006 0.000 0.935 99 K CB -0.055 32.466 32.500 0.036 0.000 0.728 99 K HN 0.386 nan 8.250 nan 0.000 0.452 100 E N 0.583 120.806 120.200 0.038 0.000 2.516 100 E HA -0.117 4.234 4.350 0.001 0.000 0.199 100 E C 1.363 177.908 176.600 -0.090 0.000 1.069 100 E CA 0.575 57.012 56.400 0.061 0.000 0.876 100 E CB 0.284 30.120 29.700 0.227 0.000 0.843 100 E HN 0.161 nan 8.360 nan 0.000 0.530 101 L N -0.654 120.384 121.223 -0.309 0.000 2.600 101 L HA 0.041 4.382 4.340 0.001 0.000 0.213 101 L C 1.953 178.651 176.870 -0.287 0.000 1.045 101 L CA 0.922 55.446 54.840 -0.527 0.000 0.863 101 L CB -0.250 41.068 42.059 -1.236 0.000 1.189 101 L HN -0.065 nan 8.230 nan 0.000 0.484 102 S N -0.967 114.610 115.700 -0.206 0.000 2.537 102 S HA -0.061 4.410 4.470 0.001 0.000 0.240 102 S C 1.182 175.743 174.600 -0.065 0.000 0.981 102 S CA 0.629 58.765 58.200 -0.107 0.000 0.948 102 S CB -0.963 62.196 63.200 -0.069 0.000 0.759 102 S HN 0.552 nan 8.310 nan 0.000 0.531 103 S N -0.273 115.387 115.700 -0.068 0.000 2.457 103 S HA 0.549 5.020 4.470 0.001 0.000 0.237 103 S C 0.272 174.851 174.600 -0.034 0.000 1.213 103 S CA -0.838 57.341 58.200 -0.034 0.000 1.218 103 S CB 0.311 63.500 63.200 -0.017 0.000 0.922 103 S HN 0.182 nan 8.310 nan 0.000 0.488 104 K N 0.096 120.469 120.400 -0.044 0.000 2.618 104 K HA 0.284 4.605 4.320 0.001 0.000 0.205 104 K C 0.940 177.528 176.600 -0.018 0.000 1.445 104 K CA 0.665 56.929 56.287 -0.038 0.000 1.034 104 K CB 0.907 33.365 32.500 -0.071 0.000 1.209 104 K HN 0.665 nan 8.250 nan 0.000 0.627 105 G N 0.968 109.771 108.800 0.004 0.000 2.192 105 G HA2 -0.186 3.775 3.960 0.001 0.000 0.193 105 G HA3 -0.186 3.775 3.960 0.001 0.000 0.193 105 G C -0.296 174.694 174.900 0.149 0.000 0.999 105 G CA 0.063 45.205 45.100 0.070 0.000 0.659 105 G HN 0.004 nan 8.290 nan 0.000 0.503 106 V N 0.700 120.649 119.914 0.059 0.000 2.483 106 V HA 0.567 4.688 4.120 0.001 0.000 0.297 106 V C 0.379 176.478 176.094 0.008 0.000 1.027 106 V CA -0.630 61.733 62.300 0.107 0.000 0.855 106 V CB 1.746 33.561 31.823 -0.013 0.000 0.995 106 V HN 0.205 nan 8.190 nan 0.000 0.424 107 K N 3.711 124.130 120.400 0.033 0.000 2.618 107 K HA 0.339 4.660 4.320 0.001 0.000 0.207 107 K C 1.044 177.617 176.600 -0.045 0.000 1.058 107 K CA -0.295 55.977 56.287 -0.026 0.000 1.086 107 K CB 0.570 33.050 32.500 -0.033 0.000 0.827 107 K HN 0.526 nan 8.250 nan 0.000 0.481 108 I N 0.135 120.680 120.570 -0.041 0.000 2.127 108 I HA -0.207 3.964 4.170 0.001 0.000 0.241 108 I C 0.635 176.608 176.117 -0.239 0.000 1.075 108 I CA 1.431 62.626 61.300 -0.176 0.000 1.334 108 I CB -0.706 37.147 38.000 -0.244 0.000 1.040 108 I HN 0.210 nan 8.210 nan 0.000 0.405 109 W N 2.431 123.620 121.300 -0.185 0.000 2.367 109 W HA 0.333 4.993 4.660 0.001 0.000 0.329 109 W C 0.719 177.155 176.519 -0.138 0.000 1.066 109 W CA -0.472 56.790 57.345 -0.137 0.000 1.435 109 W CB 0.531 29.927 29.460 -0.108 0.000 1.296 109 W HN 0.068 nan 8.180 nan 0.000 0.401 110 D N 1.030 121.446 120.400 0.028 0.000 1.863 110 D HA -0.012 4.629 4.640 0.001 0.000 0.459 110 D C 1.865 178.114 176.300 -0.084 0.000 0.993 110 D CA 0.311 54.304 54.000 -0.011 0.000 0.982 110 D CB -0.184 40.598 40.800 -0.030 0.000 1.764 110 D HN 0.304 nan 8.370 nan 0.000 0.538 111 A N 1.114 123.831 122.820 -0.173 0.000 2.019 111 A HA -0.132 4.189 4.320 0.001 0.000 0.219 111 A C 1.747 178.933 177.584 -0.665 0.000 1.164 111 A CA 1.536 53.386 52.037 -0.312 0.000 0.644 111 A CB -0.705 18.110 19.000 -0.308 0.000 0.805 111 A HN 0.228 nan 8.150 nan 0.000 0.449 112 N N -0.755 117.647 118.700 -0.497 0.000 2.333 112 N HA 0.039 4.780 4.740 0.001 0.000 0.178 112 N C 1.585 177.064 175.510 -0.052 0.000 1.018 112 N CA 0.619 53.376 53.050 -0.488 0.000 0.882 112 N CB -0.102 38.345 38.487 -0.066 0.000 0.984 112 N HN 0.445 nan 8.380 nan 0.000 0.434 113 G N 0.029 108.846 108.800 0.028 0.000 2.985 113 G HA2 0.019 3.979 3.960 0.001 0.000 0.209 113 G HA3 0.019 3.979 3.960 0.001 0.000 0.209 113 G C 0.346 175.310 174.900 0.106 0.000 1.165 113 G CA -0.205 44.964 45.100 0.115 0.000 0.776 113 G HN 0.099 nan 8.290 nan 0.000 0.541 114 S N -0.001 115.742 115.700 0.071 0.000 2.572 114 S HA 0.137 4.608 4.470 0.001 0.000 0.262 114 S C 1.382 176.080 174.600 0.162 0.000 1.375 114 S CA -0.288 57.975 58.200 0.106 0.000 0.996 114 S CB 1.038 64.307 63.200 0.115 0.000 0.892 114 S HN 0.206 nan 8.310 nan 0.000 0.562 115 R N 0.810 121.388 120.500 0.131 0.000 2.156 115 R HA 0.093 4.434 4.340 0.001 0.000 0.207 115 R C 1.014 177.389 176.300 0.125 0.000 1.040 115 R CA 0.577 56.750 56.100 0.121 0.000 1.013 115 R CB -0.411 29.940 30.300 0.085 0.000 0.931 115 R HN 0.633 nan 8.270 nan 0.000 0.465 116 D N -0.426 120.052 120.400 0.130 0.000 2.339 116 D HA -0.015 4.626 4.640 0.001 0.000 0.217 116 D C 0.870 177.249 176.300 0.132 0.000 1.050 116 D CA 0.072 54.135 54.000 0.105 0.000 0.856 116 D CB 0.260 41.110 40.800 0.083 0.000 0.922 116 D HN 0.047 nan 8.370 nan 0.000 0.518 117 F N 0.177 120.145 119.950 0.029 0.000 2.419 117 F HA 0.144 4.672 4.527 0.002 0.000 0.283 117 F C 2.082 177.889 175.800 0.011 0.000 1.044 117 F CA 0.243 58.254 58.000 0.018 0.000 1.376 117 F CB -0.050 38.971 39.000 0.035 0.000 1.131 117 F HN -0.187 nan 8.300 nan 0.000 0.585 118 L N 0.323 121.720 121.223 0.289 0.000 2.042 118 L HA -0.242 4.099 4.340 0.001 0.000 0.210 118 L C 2.042 178.951 176.870 0.065 0.000 1.076 118 L CA 1.867 56.842 54.840 0.226 0.000 0.749 118 L CB -0.879 41.361 42.059 0.301 0.000 0.893 118 L HN 0.215 nan 8.230 nan 0.000 0.432 119 D N 0.177 120.608 120.400 0.052 0.000 2.087 119 D HA -0.214 4.427 4.640 0.001 0.000 0.192 119 D C 2.290 178.546 176.300 -0.074 0.000 0.993 119 D CA 1.905 55.911 54.000 0.010 0.000 0.828 119 D CB -0.009 40.803 40.800 0.020 0.000 0.968 119 D HN 0.306 nan 8.370 nan 0.000 0.448 120 S N -0.461 115.157 115.700 -0.137 0.000 2.399 120 S HA -0.174 4.297 4.470 0.001 0.000 0.231 120 S C 1.980 176.416 174.600 -0.272 0.000 1.022 120 S CA 0.755 58.837 58.200 -0.196 0.000 0.983 120 S CB -0.607 62.448 63.200 -0.243 0.000 0.803 120 S HN 0.309 nan 8.310 nan 0.000 0.480 121 L N 1.663 122.657 121.223 -0.382 0.000 2.465 121 L HA 0.301 4.642 4.340 0.001 0.000 0.224 121 L C 1.841 178.426 176.870 -0.475 0.000 1.145 121 L CA 1.177 55.719 54.840 -0.497 0.000 0.834 121 L CB -0.679 40.993 42.059 -0.644 0.000 0.944 121 L HN 0.642 nan 8.230 nan 0.000 0.451 122 G N -1.681 106.962 108.800 -0.262 0.000 2.232 122 G HA2 -0.293 3.668 3.960 0.001 0.000 0.226 122 G HA3 -0.293 3.668 3.960 0.001 0.000 0.226 122 G C 0.702 175.670 174.900 0.113 0.000 0.996 122 G CA 0.055 45.095 45.100 -0.100 0.000 0.626 122 G HN 0.297 nan 8.290 nan 0.000 0.509 123 F N 2.968 122.923 119.950 0.009 0.000 2.727 123 F HA 0.208 4.736 4.527 0.001 0.000 0.349 123 F C 2.095 177.917 175.800 0.036 0.000 1.172 123 F CA -0.042 57.977 58.000 0.032 0.000 1.355 123 F CB 0.023 39.057 39.000 0.056 0.000 1.546 123 F HN 0.156 nan 8.300 nan 0.000 0.596 124 S N 0.326 116.142 115.700 0.193 0.000 2.392 124 S HA -0.264 4.207 4.470 0.001 0.000 0.225 124 S C 2.109 176.773 174.600 0.107 0.000 1.041 124 S CA 2.241 60.511 58.200 0.117 0.000 1.100 124 S CB -0.627 62.619 63.200 0.077 0.000 1.029 124 S HN 0.654 nan 8.310 nan 0.000 0.424 125 T N 1.302 115.910 114.554 0.090 0.000 3.745 125 T HA 0.114 4.465 4.350 0.001 0.000 0.253 125 T C 0.249 174.985 174.700 0.060 0.000 1.088 125 T CA 0.159 62.296 62.100 0.061 0.000 0.969 125 T CB -0.633 68.259 68.868 0.040 0.000 1.075 125 T HN 0.148 nan 8.240 nan 0.000 0.608 126 R N 0.799 121.354 120.500 0.093 0.000 2.589 126 R HA 0.455 4.796 4.340 0.001 0.000 0.293 126 R C -0.094 176.262 176.300 0.094 0.000 0.963 126 R CA -0.730 55.425 56.100 0.092 0.000 0.905 126 R CB 1.608 31.991 30.300 0.138 0.000 1.144 126 R HN 0.454 nan 8.270 nan 0.000 0.459 127 E N 1.871 122.118 120.200 0.078 0.000 2.283 127 E HA 0.023 4.373 4.350 0.001 0.000 0.271 127 E C -0.810 175.846 176.600 0.094 0.000 1.031 127 E CA -0.406 56.039 56.400 0.075 0.000 0.868 127 E CB 1.234 30.966 29.700 0.054 0.000 1.094 127 E HN 0.462 nan 8.360 nan 0.000 0.401 128 E N 1.142 121.395 120.200 0.088 0.000 2.558 128 E HA 0.022 4.373 4.350 0.001 0.000 0.255 128 E C 0.418 177.075 176.600 0.095 0.000 0.968 128 E CA 1.261 57.717 56.400 0.094 0.000 0.939 128 E CB -0.008 29.736 29.700 0.074 0.000 0.921 128 E HN 0.770 nan 8.360 nan 0.000 0.477 129 G N 4.265 113.133 108.800 0.115 0.000 2.253 129 G HA2 -0.239 3.722 3.960 0.001 0.000 0.209 129 G HA3 -0.239 3.722 3.960 0.001 0.000 0.209 129 G C 0.013 175.006 174.900 0.155 0.000 0.997 129 G CA -0.024 45.151 45.100 0.124 0.000 0.640 129 G HN 0.665 nan 8.290 nan 0.000 0.496 130 D N 1.438 121.928 120.400 0.151 0.000 2.416 130 D HA 0.365 5.006 4.640 0.001 0.000 0.240 130 D C 1.737 178.137 176.300 0.167 0.000 1.250 130 D CA -0.223 53.870 54.000 0.154 0.000 0.967 130 D CB -0.208 40.669 40.800 0.129 0.000 1.059 130 D HN 0.305 nan 8.370 nan 0.000 0.512 131 L N 2.621 123.942 121.223 0.164 0.000 2.627 131 L HA 0.210 4.551 4.340 0.001 0.000 0.233 131 L C 1.506 178.400 176.870 0.041 0.000 1.144 131 L CA 0.101 55.046 54.840 0.175 0.000 0.892 131 L CB -0.921 41.256 42.059 0.196 0.000 1.039 131 L HN 0.566 nan 8.230 nan 0.000 0.442 132 G N 1.388 110.123 108.800 -0.109 0.000 2.804 132 G HA2 -0.231 3.730 3.960 0.001 0.000 0.230 132 G HA3 -0.231 3.730 3.960 0.001 0.000 0.230 132 G C -2.396 171.999 174.900 -0.842 0.000 1.386 132 G CA -0.640 44.123 45.100 -0.561 0.000 0.875 132 G HN 0.133 nan 8.290 nan 0.000 0.557 133 P HA 0.285 nan 4.420 nan 0.000 0.244 133 P C 0.843 177.991 177.300 -0.254 0.000 1.723 133 P CA 0.711 63.306 63.100 -0.840 0.000 1.110 133 P CB -0.437 30.819 31.700 -0.741 0.000 1.972 134 V N -0.391 119.421 119.914 -0.170 0.000 3.553 134 V HA 0.241 4.362 4.120 0.001 0.000 0.287 134 V C 1.565 177.591 176.094 -0.112 0.000 1.111 134 V CA -0.514 61.724 62.300 -0.104 0.000 0.950 134 V CB -0.760 31.049 31.823 -0.023 0.000 1.243 134 V HN 0.110 nan 8.190 nan 0.000 0.443 135 Y N 1.360 121.519 120.300 -0.235 0.000 2.150 135 Y HA -0.316 4.235 4.550 0.001 0.000 0.264 135 Y C 2.652 178.196 175.900 -0.594 0.000 1.278 135 Y CA 3.173 60.945 58.100 -0.547 0.000 1.089 135 Y CB -1.351 36.474 38.460 -1.059 0.000 0.903 135 Y HN 0.831 nan 8.280 nan 0.000 0.513 136 G N -1.183 107.441 108.800 -0.293 0.000 2.484 136 G HA2 -0.319 3.641 3.960 0.001 0.000 0.215 136 G HA3 -0.319 3.641 3.960 0.001 0.000 0.215 136 G C 1.524 176.459 174.900 0.059 0.000 1.219 136 G CA 0.909 45.910 45.100 -0.165 0.000 0.791 136 G HN 0.412 nan 8.290 nan 0.000 0.550 137 F N 1.409 121.322 119.950 -0.062 0.000 2.147 137 F HA -0.153 4.375 4.527 0.002 0.000 0.301 137 F C 2.857 178.687 175.800 0.050 0.000 1.084 137 F CA 2.012 60.025 58.000 0.022 0.000 1.268 137 F CB 0.074 39.055 39.000 -0.032 0.000 1.009 137 F HN 0.121 nan 8.300 nan 0.000 0.486 138 Q N -1.630 118.237 119.800 0.113 0.000 2.245 138 Q HA -0.159 4.182 4.340 0.001 0.000 0.201 138 Q C 2.071 178.266 176.000 0.324 0.000 0.955 138 Q CA 0.989 56.887 55.803 0.159 0.000 0.870 138 Q CB -0.757 28.100 28.738 0.199 0.000 0.945 138 Q HN 0.529 nan 8.270 nan 0.000 0.461 139 W N 1.309 122.602 121.300 -0.012 0.000 2.436 139 W HA -0.056 4.605 4.660 0.002 0.000 0.284 139 W C 1.620 178.089 176.519 -0.083 0.000 1.225 139 W CA 0.821 58.156 57.345 -0.017 0.000 1.271 139 W CB 0.287 29.737 29.460 -0.016 0.000 1.114 139 W HN 0.090 nan 8.180 nan 0.000 0.559 140 R N -1.720 118.778 120.500 -0.003 0.000 2.487 140 R HA 0.131 4.472 4.340 0.001 0.000 0.272 140 R C -0.095 175.890 176.300 -0.525 0.000 0.928 140 R CA 0.398 56.329 56.100 -0.282 0.000 1.077 140 R CB -0.227 29.826 30.300 -0.412 0.000 1.265 140 R HN 0.199 nan 8.270 nan 0.000 0.537 141 H N -0.597 118.378 119.070 -0.159 0.000 2.767 141 H HA 0.195 4.752 4.556 0.002 0.000 0.235 141 H C -0.662 174.407 175.328 -0.432 0.000 1.256 141 H CA -1.149 54.684 56.048 -0.358 0.000 0.957 141 H CB -0.411 28.936 29.762 -0.692 0.000 2.117 141 H HN -0.057 nan 8.280 nan 0.000 0.602 142 F N 1.567 121.392 119.950 -0.208 0.000 2.629 142 F HA 0.250 4.778 4.527 0.002 0.000 0.377 142 F C 1.649 177.383 175.800 -0.110 0.000 1.101 142 F CA 2.295 60.205 58.000 -0.150 0.000 1.301 142 F CB 0.641 39.604 39.000 -0.063 0.000 1.062 142 F HN 0.558 nan 8.300 nan 0.000 0.583 143 G N 3.115 111.589 108.800 -0.544 0.000 2.267 143 G HA2 -0.243 3.718 3.960 0.001 0.000 0.257 143 G HA3 -0.243 3.718 3.960 0.001 0.000 0.257 143 G C 0.225 175.053 174.900 -0.121 0.000 0.998 143 G CA 0.063 45.013 45.100 -0.251 0.000 0.620 143 G HN 1.349 nan 8.290 nan 0.000 0.529 144 A N 0.621 123.357 122.820 -0.141 0.000 2.401 144 A HA 0.596 4.917 4.320 0.001 0.000 0.259 144 A C 0.569 178.222 177.584 0.116 0.000 1.103 144 A CA 0.211 52.226 52.037 -0.036 0.000 0.789 144 A CB 0.267 19.206 19.000 -0.102 0.000 1.035 144 A HN 0.536 nan 8.150 nan 0.000 0.491 145 E N -0.109 120.179 120.200 0.147 0.000 2.442 145 E HA 0.100 4.450 4.350 0.001 0.000 0.260 145 E C -1.147 175.630 176.600 0.295 0.000 1.148 145 E CA 0.671 57.179 56.400 0.180 0.000 0.976 145 E CB 0.431 30.201 29.700 0.117 0.000 0.967 145 E HN 0.623 nan 8.360 nan 0.000 0.454 146 Y N -0.012 120.290 120.300 0.003 0.000 2.468 146 Y HA 0.288 4.839 4.550 0.001 0.000 0.342 146 Y C 0.445 176.307 175.900 -0.063 0.000 1.021 146 Y CA -0.396 57.573 58.100 -0.219 0.000 1.079 146 Y CB 1.418 39.553 38.460 -0.541 0.000 1.226 146 Y HN 0.383 nan 8.280 nan 0.000 0.460 147 R N 0.895 121.102 120.500 -0.488 0.000 2.502 147 R HA 0.292 4.633 4.340 0.001 0.000 0.174 147 R C -1.222 174.843 176.300 -0.392 0.000 1.201 147 R CA 0.595 56.529 56.100 -0.278 0.000 1.151 147 R CB 0.451 30.646 30.300 -0.175 0.000 1.202 147 R HN 0.788 nan 8.270 nan 0.000 0.509 148 D N -1.241 118.810 120.400 -0.583 0.000 2.653 148 D HA 0.060 4.700 4.640 0.001 0.000 0.258 148 D C 0.717 176.859 176.300 -0.263 0.000 1.252 148 D CA -0.682 53.130 54.000 -0.314 0.000 0.777 148 D CB 0.323 41.045 40.800 -0.130 0.000 1.339 148 D HN -0.017 nan 8.370 nan 0.000 0.422 149 M N -1.013 118.600 119.600 0.021 0.000 2.143 149 M HA -0.120 4.361 4.480 0.001 0.000 0.258 149 M C 0.231 176.570 176.300 0.065 0.000 1.071 149 M CA 1.897 57.271 55.300 0.123 0.000 1.088 149 M CB -0.906 31.783 32.600 0.148 0.000 1.360 149 M HN 0.428 nan 8.290 nan 0.000 0.404 150 E N 1.863 122.058 120.200 -0.008 0.000 2.373 150 E HA 0.486 4.837 4.350 0.001 0.000 0.233 150 E C -1.458 175.060 176.600 -0.136 0.000 1.035 150 E CA -0.292 56.086 56.400 -0.036 0.000 0.930 150 E CB 0.318 30.011 29.700 -0.013 0.000 1.278 150 E HN 0.422 nan 8.360 nan 0.000 0.452 151 S N 1.953 117.504 115.700 -0.249 0.000 2.651 151 S HA 0.397 4.867 4.470 0.001 0.000 0.279 151 S C -1.665 172.564 174.600 -0.618 0.000 1.148 151 S CA -0.871 57.043 58.200 -0.477 0.000 0.837 151 S CB 1.094 63.875 63.200 -0.699 0.000 1.138 151 S HN 0.323 nan 8.310 nan 0.000 0.478 152 D N 1.009 121.058 120.400 -0.586 0.000 2.313 152 D HA 0.376 5.017 4.640 0.001 0.000 0.239 152 D C -0.529 175.416 176.300 -0.591 0.000 1.142 152 D CA 0.183 53.928 54.000 -0.427 0.000 0.847 152 D CB 0.425 41.089 40.800 -0.227 0.000 1.082 152 D HN 0.563 nan 8.370 nan 0.000 0.480 153 Y N 0.666 120.871 120.300 -0.158 0.000 2.500 153 Y HA 0.085 4.636 4.550 0.001 0.000 0.246 153 Y C 1.163 176.779 175.900 -0.473 0.000 1.146 153 Y CA -0.577 57.298 58.100 -0.374 0.000 1.230 153 Y CB 0.443 38.545 38.460 -0.596 0.000 1.214 153 Y HN 0.266 nan 8.280 nan 0.000 0.526 154 S N 0.410 116.068 115.700 -0.070 0.000 2.575 154 S HA 0.305 4.776 4.470 0.001 0.000 0.295 154 S C 1.454 176.088 174.600 0.057 0.000 1.267 154 S CA 0.483 58.735 58.200 0.087 0.000 1.074 154 S CB 0.741 63.996 63.200 0.092 0.000 0.829 154 S HN 0.802 nan 8.310 nan 0.000 0.497 155 G N 2.438 111.306 108.800 0.113 0.000 2.299 155 G HA2 -0.254 3.707 3.960 0.001 0.000 0.237 155 G HA3 -0.254 3.707 3.960 0.001 0.000 0.237 155 G C -0.086 174.858 174.900 0.073 0.000 1.027 155 G CA 0.116 45.263 45.100 0.079 0.000 0.619 155 G HN 0.815 nan 8.290 nan 0.000 0.513 156 Q N 0.785 120.615 119.800 0.050 0.000 2.288 156 Q HA 0.483 4.824 4.340 0.001 0.000 0.254 156 Q C 0.834 176.876 176.000 0.069 0.000 0.932 156 Q CA 0.256 56.085 55.803 0.044 0.000 0.902 156 Q CB 1.321 30.087 28.738 0.047 0.000 1.203 156 Q HN 1.718 nan 8.270 nan 0.000 0.415 157 G N 0.385 109.218 108.800 0.056 0.000 2.880 157 G HA2 -0.225 3.735 3.960 0.001 0.000 0.617 157 G HA3 -0.225 3.735 3.960 0.001 0.000 0.617 157 G C -0.512 174.448 174.900 0.100 0.000 1.493 157 G CA -0.813 44.322 45.100 0.057 0.000 0.916 157 G HN 0.492 nan 8.290 nan 0.000 0.553 158 V N 1.378 121.359 119.914 0.112 0.000 2.530 158 V HA 0.285 4.406 4.120 0.001 0.000 0.282 158 V C 0.763 176.891 176.094 0.056 0.000 1.048 158 V CA 0.179 62.531 62.300 0.087 0.000 0.997 158 V CB 1.728 33.601 31.823 0.083 0.000 0.987 158 V HN 0.762 nan 8.190 nan 0.000 0.477 159 D N 4.237 124.648 120.400 0.019 0.000 2.563 159 D HA 0.132 4.773 4.640 0.001 0.000 0.222 159 D C 1.197 177.467 176.300 -0.050 0.000 1.145 159 D CA -0.088 53.894 54.000 -0.030 0.000 1.001 159 D CB 0.764 41.550 40.800 -0.023 0.000 1.049 159 D HN 0.635 nan 8.370 nan 0.000 0.515 160 Q N 1.066 120.826 119.800 -0.067 0.000 2.112 160 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 160 Q C 1.935 177.849 176.000 -0.144 0.000 0.987 160 Q CA 1.123 56.855 55.803 -0.117 0.000 0.858 160 Q CB 0.088 28.727 28.738 -0.165 0.000 0.905 160 Q HN 0.427 nan 8.270 nan 0.000 0.420 161 L N 1.028 122.147 121.223 -0.173 0.000 2.012 161 L HA -0.266 4.075 4.340 0.001 0.000 0.210 161 L C 2.408 179.207 176.870 -0.119 0.000 1.073 161 L CA 2.051 56.774 54.840 -0.196 0.000 0.748 161 L CB -0.675 41.289 42.059 -0.158 0.000 0.891 161 L HN 0.150 nan 8.230 nan 0.000 0.431 162 Q N 0.383 120.140 119.800 -0.073 0.000 1.975 162 Q HA -0.297 4.044 4.340 0.001 0.000 0.205 162 Q C 2.401 178.366 176.000 -0.059 0.000 0.990 162 Q CA 2.503 58.277 55.803 -0.048 0.000 0.845 162 Q CB -0.476 28.247 28.738 -0.025 0.000 0.913 162 Q HN 0.535 nan 8.270 nan 0.000 0.420 163 K N -0.895 119.471 120.400 -0.057 0.000 2.173 163 K HA -0.174 4.147 4.320 0.001 0.000 0.207 163 K C 1.700 178.262 176.600 -0.064 0.000 1.046 163 K CA 1.545 57.800 56.287 -0.052 0.000 0.929 163 K CB -0.116 32.354 32.500 -0.049 0.000 0.720 163 K HN 0.179 nan 8.250 nan 0.000 0.453 164 V N 1.131 120.992 119.914 -0.089 0.000 2.427 164 V HA -0.243 3.878 4.120 0.001 0.000 0.248 164 V C 2.167 178.169 176.094 -0.153 0.000 1.051 164 V CA 1.769 64.000 62.300 -0.115 0.000 1.048 164 V CB -0.392 31.331 31.823 -0.167 0.000 0.666 164 V HN 0.306 nan 8.190 nan 0.000 0.456 165 I N 0.261 120.750 120.570 -0.135 0.000 2.133 165 I HA -0.183 3.988 4.170 0.001 0.000 0.238 165 I C 2.371 178.440 176.117 -0.081 0.000 1.074 165 I CA 1.642 62.873 61.300 -0.115 0.000 1.342 165 I CB -0.738 37.218 38.000 -0.072 0.000 1.053 165 I HN 0.246 nan 8.210 nan 0.000 0.404 166 D N 0.916 121.280 120.400 -0.059 0.000 2.126 166 D HA -0.196 4.445 4.640 0.001 0.000 0.190 166 D C 2.191 178.464 176.300 -0.044 0.000 1.001 166 D CA 2.052 56.025 54.000 -0.044 0.000 0.841 166 D CB -0.832 39.947 40.800 -0.034 0.000 0.949 166 D HN 0.278 nan 8.370 nan 0.000 0.446 167 T N 0.793 115.319 114.554 -0.046 0.000 2.759 167 T HA -0.081 4.270 4.350 0.001 0.000 0.269 167 T C 2.170 176.845 174.700 -0.042 0.000 1.042 167 T CA 0.620 62.697 62.100 -0.037 0.000 1.140 167 T CB -0.190 68.661 68.868 -0.028 0.000 0.864 167 T HN 0.197 nan 8.240 nan 0.000 0.455 168 I N 0.267 120.801 120.570 -0.060 0.000 2.353 168 I HA -0.107 4.064 4.170 0.001 0.000 0.248 168 I C 2.455 178.537 176.117 -0.059 0.000 1.119 168 I CA 1.143 62.403 61.300 -0.066 0.000 1.417 168 I CB -0.202 37.738 38.000 -0.101 0.000 1.078 168 I HN 0.199 nan 8.210 nan 0.000 0.421 169 K N 0.584 120.950 120.400 -0.056 0.000 1.980 169 K HA -0.117 4.204 4.320 0.001 0.000 0.208 169 K C 2.249 178.825 176.600 -0.040 0.000 1.043 169 K CA 2.076 58.335 56.287 -0.048 0.000 0.938 169 K CB -0.628 31.845 32.500 -0.044 0.000 0.724 169 K HN 0.389 nan 8.250 nan 0.000 0.438 170 T N 0.747 115.280 114.554 -0.036 0.000 2.580 170 T HA -0.221 4.130 4.350 0.001 0.000 0.265 170 T C 0.671 175.353 174.700 -0.030 0.000 1.063 170 T CA 1.592 63.674 62.100 -0.030 0.000 1.170 170 T CB -0.699 68.154 68.868 -0.025 0.000 0.863 170 T HN 0.414 nan 8.240 nan 0.000 0.418 171 N N 1.623 120.304 118.700 -0.031 0.000 2.609 171 N HA 0.486 5.227 4.740 0.001 0.000 0.268 171 N C -2.812 172.677 175.510 -0.035 0.000 1.106 171 N CA -1.902 51.129 53.050 -0.030 0.000 0.823 171 N CB 2.296 40.769 38.487 -0.023 0.000 1.263 171 N HN 0.188 nan 8.380 nan 0.000 0.533 172 P HA 0.005 nan 4.420 nan 0.000 0.335 172 P C -0.240 177.024 177.300 -0.061 0.000 1.379 172 P CA 0.337 63.401 63.100 -0.061 0.000 0.794 172 P CB 0.155 31.807 31.700 -0.080 0.000 1.849 173 D N -2.499 117.841 120.400 -0.100 0.000 2.793 173 D HA -0.230 4.411 4.640 0.001 0.000 0.228 173 D C -0.573 175.712 176.300 -0.026 0.000 1.168 173 D CA 0.792 54.737 54.000 -0.092 0.000 0.650 173 D CB -2.053 38.703 40.800 -0.072 0.000 1.052 173 D HN 0.264 nan 8.370 nan 0.000 0.420 174 D N -0.279 120.116 120.400 -0.009 0.000 2.233 174 D HA 0.281 4.921 4.640 0.001 0.000 0.240 174 D C 0.860 177.192 176.300 0.053 0.000 1.074 174 D CA -0.830 53.180 54.000 0.017 0.000 0.838 174 D CB 0.866 41.669 40.800 0.006 0.000 1.124 174 D HN 0.143 nan 8.370 nan 0.000 0.475 175 R N 2.583 123.115 120.500 0.054 0.000 2.391 175 R HA 0.245 4.586 4.340 0.001 0.000 0.249 175 R C 0.688 177.010 176.300 0.036 0.000 0.957 175 R CA 0.156 56.295 56.100 0.065 0.000 1.093 175 R CB 0.493 30.824 30.300 0.051 0.000 1.156 175 R HN 0.163 nan 8.270 nan 0.000 0.526 176 R N 0.569 121.087 120.500 0.030 0.000 2.629 176 R HA 0.275 4.616 4.340 0.001 0.000 0.386 176 R C -0.334 175.978 176.300 0.021 0.000 1.071 176 R CA -0.159 55.948 56.100 0.012 0.000 1.104 176 R CB 0.652 30.952 30.300 -0.000 0.000 1.370 176 R HN 0.099 nan 8.270 nan 0.000 0.574 177 I N 2.435 123.038 120.570 0.056 0.000 2.278 177 I HA 0.255 4.426 4.170 0.001 0.000 0.296 177 I C -0.230 175.957 176.117 0.117 0.000 1.121 177 I CA 0.240 61.598 61.300 0.096 0.000 1.267 177 I CB 0.165 38.258 38.000 0.156 0.000 1.447 177 I HN -0.007 nan 8.210 nan 0.000 0.509 178 I N 5.842 126.446 120.570 0.056 0.000 2.722 178 I HA 0.423 4.594 4.170 0.001 0.000 0.295 178 I C -0.571 175.531 176.117 -0.024 0.000 1.161 178 I CA -0.598 60.710 61.300 0.014 0.000 1.032 178 I CB 2.740 40.719 38.000 -0.035 0.000 1.244 178 I HN 0.399 nan 8.210 nan 0.000 0.421 179 M N 4.971 124.551 119.600 -0.032 0.000 2.125 179 M HA 0.351 4.832 4.480 0.001 0.000 0.321 179 M C -1.368 174.908 176.300 -0.039 0.000 0.983 179 M CA -0.402 54.841 55.300 -0.096 0.000 0.934 179 M CB 1.688 34.192 32.600 -0.159 0.000 1.542 179 M HN 0.666 nan 8.290 nan 0.000 0.424 180 C N 3.310 122.566 119.300 -0.074 0.000 2.303 180 C HA 0.766 5.227 4.460 0.001 0.000 0.326 180 C C 1.171 176.267 174.990 0.175 0.000 1.285 180 C CA -0.121 58.912 59.018 0.025 0.000 1.675 180 C CB 0.488 28.178 27.740 -0.083 0.000 2.289 180 C HN 0.993 nan 8.230 nan 0.000 0.512 181 A N 5.295 128.299 122.820 0.307 0.000 2.252 181 A HA 0.210 4.531 4.320 0.001 0.000 0.213 181 A C 0.712 178.449 177.584 0.254 0.000 1.188 181 A CA -0.209 52.011 52.037 0.305 0.000 0.863 181 A CB -0.062 19.067 19.000 0.215 0.000 0.893 181 A HN 0.900 nan 8.150 nan 0.000 0.495 182 W N 2.083 123.468 121.300 0.141 0.000 2.437 182 W HA 0.316 4.977 4.660 0.001 0.000 0.312 182 W C -0.850 175.792 176.519 0.205 0.000 1.242 182 W CA -0.231 57.185 57.345 0.118 0.000 1.340 182 W CB 0.516 30.029 29.460 0.088 0.000 1.327 182 W HN 0.218 nan 8.180 nan 0.000 0.476 183 N N 7.974 126.594 118.700 -0.134 0.000 2.746 183 N HA 0.201 4.942 4.740 0.001 0.000 0.250 183 N C -1.937 173.440 175.510 -0.221 0.000 1.146 183 N CA -1.832 51.181 53.050 -0.062 0.000 0.828 183 N CB 1.375 39.714 38.487 -0.247 0.000 1.158 183 N HN 0.072 nan 8.380 nan 0.000 0.519 184 P HA -0.182 nan 4.420 nan 0.000 0.219 184 P C 1.257 178.518 177.300 -0.065 0.000 1.145 184 P CA 1.123 64.200 63.100 -0.039 0.000 0.813 184 P CB 0.409 32.195 31.700 0.144 0.000 0.771 185 R N -0.283 120.171 120.500 -0.076 0.000 2.055 185 R HA -0.071 4.270 4.340 0.001 0.000 0.226 185 R C 1.267 177.507 176.300 -0.100 0.000 1.135 185 R CA 1.467 57.524 56.100 -0.072 0.000 0.959 185 R CB -0.420 29.837 30.300 -0.073 0.000 0.854 185 R HN 0.063 nan 8.270 nan 0.000 0.431 186 D N 0.893 121.202 120.400 -0.153 0.000 2.363 186 D HA -0.080 4.560 4.640 0.001 0.000 0.220 186 D C 1.713 177.912 176.300 -0.169 0.000 0.994 186 D CA 0.144 54.051 54.000 -0.156 0.000 0.890 186 D CB 0.126 40.821 40.800 -0.175 0.000 0.906 186 D HN 0.114 nan 8.370 nan 0.000 0.530 187 L N 1.376 122.477 121.223 -0.204 0.000 1.997 187 L HA -0.172 4.169 4.340 0.001 0.000 0.216 187 L C -0.784 176.027 176.870 -0.098 0.000 1.074 187 L CA 2.159 56.860 54.840 -0.232 0.000 0.763 187 L CB -1.416 40.467 42.059 -0.293 0.000 0.890 187 L HN 0.030 nan 8.230 nan 0.000 0.434 188 P HA -0.096 nan 4.420 nan 0.000 0.228 188 P C 1.291 178.694 177.300 0.172 0.000 1.151 188 P CA 1.156 64.281 63.100 0.041 0.000 0.770 188 P CB 0.008 31.728 31.700 0.034 0.000 0.786 189 L N -3.043 118.237 121.223 0.096 0.000 2.667 189 L HA 0.246 4.587 4.340 0.001 0.000 0.232 189 L C 1.016 177.900 176.870 0.023 0.000 1.138 189 L CA -0.136 54.746 54.840 0.070 0.000 0.921 189 L CB -0.277 41.670 42.059 -0.186 0.000 1.180 189 L HN 0.018 nan 8.230 nan 0.000 0.487 190 M N -0.782 118.880 119.600 0.102 0.000 2.359 190 M HA 0.318 4.799 4.480 0.001 0.000 0.322 190 M C 1.369 177.842 176.300 0.288 0.000 1.166 190 M CA -0.151 55.197 55.300 0.080 0.000 1.067 190 M CB 1.846 34.434 32.600 -0.020 0.000 1.523 190 M HN 0.037 nan 8.290 nan 0.000 0.467 191 A N 1.900 124.898 122.820 0.296 0.000 2.015 191 A HA 0.193 4.514 4.320 0.001 0.000 0.219 191 A C 0.256 178.018 177.584 0.296 0.000 1.163 191 A CA 1.208 53.464 52.037 0.365 0.000 0.646 191 A CB 0.131 19.354 19.000 0.372 0.000 0.806 191 A HN 0.559 nan 8.150 nan 0.000 0.448 192 L N -0.695 120.673 121.223 0.243 0.000 2.902 192 L HA 0.306 4.647 4.340 0.001 0.000 0.261 192 L C -2.715 174.242 176.870 0.146 0.000 0.928 192 L CA -1.166 53.786 54.840 0.187 0.000 1.024 192 L CB 1.785 43.955 42.059 0.185 0.000 1.629 192 L HN -0.028 nan 8.230 nan 0.000 0.478 193 P HA 0.144 nan 4.420 nan 0.000 0.262 193 P C -2.568 174.797 177.300 0.109 0.000 1.182 193 P CA -0.616 62.462 63.100 -0.037 0.000 0.761 193 P CB -0.253 31.443 31.700 -0.007 0.000 0.795 194 P HA 0.013 nan 4.420 nan 0.000 0.265 194 P C 0.511 178.018 177.300 0.344 0.000 1.193 194 P CA -0.110 63.063 63.100 0.122 0.000 0.765 194 P CB 0.666 32.183 31.700 -0.305 0.000 0.823 195 C N 1.440 120.884 119.300 0.241 0.000 2.485 195 C HA 0.002 4.462 4.460 0.001 0.000 0.278 195 C C 1.175 176.247 174.990 0.137 0.000 1.356 195 C CA 0.406 59.492 59.018 0.112 0.000 1.747 195 C CB -1.335 26.373 27.740 -0.053 0.000 2.001 195 C HN 0.557 nan 8.230 nan 0.000 0.501 196 H N 0.043 119.434 119.070 0.535 0.000 2.685 196 H HA 0.416 4.973 4.556 0.002 0.000 0.286 196 H C 0.818 176.386 175.328 0.400 0.000 1.102 196 H CA 0.122 56.426 56.048 0.426 0.000 1.254 196 H CB 0.431 30.515 29.762 0.536 0.000 1.397 196 H HN 0.269 nan 8.280 nan 0.000 0.473 197 A N 4.163 127.235 122.820 0.419 0.000 1.855 197 A HA 0.063 4.384 4.320 0.001 0.000 0.215 197 A C 0.748 178.513 177.584 0.302 0.000 1.191 197 A CA 1.444 53.706 52.037 0.375 0.000 0.613 197 A CB -0.014 19.087 19.000 0.169 0.000 0.829 197 A HN 0.589 nan 8.150 nan 0.000 0.442 198 L N -4.760 116.596 121.223 0.221 0.000 2.720 198 L HA 0.700 5.040 4.340 0.001 0.000 0.261 198 L C -0.907 175.983 176.870 0.034 0.000 1.046 198 L CA -1.381 53.535 54.840 0.125 0.000 0.886 198 L CB 1.258 43.342 42.059 0.041 0.000 1.493 198 L HN 0.472 nan 8.230 nan 0.000 0.407 199 C N -0.702 118.571 119.300 -0.045 0.000 2.783 199 C HA 0.853 5.314 4.460 0.001 0.000 0.312 199 C C -0.695 174.138 174.990 -0.261 0.000 1.182 199 C CA -0.460 58.440 59.018 -0.196 0.000 1.432 199 C CB 1.271 28.852 27.740 -0.265 0.000 1.933 199 C HN 1.104 nan 8.230 nan 0.000 0.473 200 Q N 0.840 120.441 119.800 -0.332 0.000 2.337 200 Q HA 0.705 5.045 4.340 0.001 0.000 0.266 200 Q C -1.898 173.881 176.000 -0.367 0.000 1.023 200 Q CA -0.425 55.231 55.803 -0.245 0.000 0.829 200 Q CB 1.558 30.221 28.738 -0.125 0.000 1.306 200 Q HN 0.738 nan 8.270 nan 0.000 0.449 201 F N 2.587 122.566 119.950 0.049 0.000 2.444 201 F HA 0.350 4.878 4.527 0.001 0.000 0.342 201 F C -0.599 175.282 175.800 0.135 0.000 1.121 201 F CA -0.628 57.422 58.000 0.083 0.000 0.997 201 F CB 0.971 40.001 39.000 0.050 0.000 1.130 201 F HN 0.478 nan 8.300 nan 0.000 0.454 202 Y N 2.812 123.208 120.300 0.160 0.000 2.420 202 Y HA 0.758 5.309 4.550 0.001 0.000 0.334 202 Y C -1.196 174.754 175.900 0.084 0.000 1.094 202 Y CA -1.391 56.760 58.100 0.084 0.000 1.126 202 Y CB 1.598 40.077 38.460 0.033 0.000 1.217 202 Y HN 0.292 nan 8.280 nan 0.000 0.462 203 V N 6.505 126.131 119.914 -0.478 0.000 2.482 203 V HA 0.591 4.712 4.120 0.001 0.000 0.295 203 V C -1.282 174.462 176.094 -0.583 0.000 1.026 203 V CA -0.810 61.264 62.300 -0.376 0.000 0.856 203 V CB 1.270 32.981 31.823 -0.188 0.000 1.001 203 V HN 0.601 nan 8.190 nan 0.000 0.424 204 V N 4.954 124.629 119.914 -0.398 0.000 2.851 204 V HA 0.551 4.672 4.120 0.001 0.000 0.307 204 V C -0.240 175.791 176.094 -0.105 0.000 1.129 204 V CA -0.557 61.579 62.300 -0.273 0.000 0.932 204 V CB 2.256 33.931 31.823 -0.246 0.000 1.024 204 V HN 0.964 nan 8.190 nan 0.000 0.426 205 N N 3.675 122.331 118.700 -0.072 0.000 2.705 205 N HA -0.180 4.561 4.740 0.001 0.000 0.255 205 N C 0.725 176.214 175.510 -0.035 0.000 1.008 205 N CA 1.449 54.477 53.050 -0.037 0.000 0.742 205 N CB -1.189 37.290 38.487 -0.012 0.000 0.906 205 N HN 1.214 nan 8.380 nan 0.000 0.541 206 S N -2.410 113.260 115.700 -0.050 0.000 3.257 206 S HA -0.260 4.211 4.470 0.001 0.000 0.300 206 S C 0.154 174.732 174.600 -0.038 0.000 1.275 206 S CA 1.772 59.946 58.200 -0.043 0.000 1.023 206 S CB -0.523 62.660 63.200 -0.030 0.000 1.180 206 S HN 0.597 nan 8.310 nan 0.000 0.660 207 E N -0.295 119.882 120.200 -0.038 0.000 2.250 207 E HA 0.533 4.884 4.350 0.001 0.000 0.269 207 E C -0.472 176.120 176.600 -0.013 0.000 1.018 207 E CA -0.747 55.642 56.400 -0.018 0.000 0.873 207 E CB 1.296 31.001 29.700 0.008 0.000 1.134 207 E HN 0.243 nan 8.360 nan 0.000 0.403 208 L N 1.638 122.871 121.223 0.017 0.000 2.384 208 L HA 0.281 4.622 4.340 0.001 0.000 0.261 208 L C -0.794 176.165 176.870 0.150 0.000 1.024 208 L CA -0.040 54.841 54.840 0.069 0.000 0.899 208 L CB 1.217 43.303 42.059 0.045 0.000 1.243 208 L HN 0.268 nan 8.230 nan 0.000 0.449 209 S N 2.549 118.376 115.700 0.212 0.000 2.652 209 S HA 0.639 5.110 4.470 0.001 0.000 0.270 209 S C -0.802 173.953 174.600 0.258 0.000 1.243 209 S CA -0.437 57.900 58.200 0.228 0.000 0.999 209 S CB 1.247 64.588 63.200 0.235 0.000 0.973 209 S HN 0.781 nan 8.310 nan 0.000 0.544 210 C N 2.247 121.652 119.300 0.175 0.000 2.701 210 C HA 0.614 5.075 4.460 0.001 0.000 0.336 210 C C -1.062 173.830 174.990 -0.164 0.000 1.123 210 C CA -0.487 58.536 59.018 0.008 0.000 1.326 210 C CB 0.888 28.699 27.740 0.117 0.000 1.833 210 C HN 0.962 nan 8.230 nan 0.000 0.473 211 Q N 3.694 123.316 119.800 -0.297 0.000 2.312 211 Q HA 0.776 5.117 4.340 0.001 0.000 0.263 211 Q C -1.616 174.178 176.000 -0.344 0.000 0.995 211 Q CA -0.631 54.958 55.803 -0.358 0.000 0.853 211 Q CB 1.836 30.416 28.738 -0.263 0.000 1.300 211 Q HN 0.808 nan 8.270 nan 0.000 0.448 212 L N 3.811 124.812 121.223 -0.371 0.000 2.346 212 L HA 0.528 4.869 4.340 0.001 0.000 0.274 212 L C -2.043 174.705 176.870 -0.204 0.000 1.007 212 L CA -0.594 54.074 54.840 -0.286 0.000 0.818 212 L CB 1.793 43.678 42.059 -0.290 0.000 1.284 212 L HN 0.737 nan 8.230 nan 0.000 0.424 213 Y N 3.706 123.893 120.300 -0.188 0.000 2.376 213 Y HA 0.473 5.024 4.550 0.001 0.000 0.326 213 Y C -0.680 175.196 175.900 -0.039 0.000 0.970 213 Y CA -0.280 57.730 58.100 -0.150 0.000 1.248 213 Y CB 1.017 39.393 38.460 -0.140 0.000 1.117 213 Y HN 0.682 nan 8.280 nan 0.000 0.476 214 Q N 6.492 126.019 119.800 -0.456 0.000 2.325 214 Q HA 0.266 4.606 4.340 0.001 0.000 0.262 214 Q C 0.975 176.809 176.000 -0.277 0.000 0.968 214 Q CA -0.644 55.100 55.803 -0.098 0.000 0.877 214 Q CB 1.121 29.903 28.738 0.074 0.000 1.253 214 Q HN 0.987 nan 8.270 nan 0.000 0.448 215 R N 1.394 121.907 120.500 0.022 0.000 2.081 215 R HA -0.028 4.313 4.340 0.001 0.000 0.235 215 R C 0.595 176.949 176.300 0.089 0.000 1.131 215 R CA 1.130 57.286 56.100 0.094 0.000 0.960 215 R CB 0.005 30.375 30.300 0.117 0.000 0.856 215 R HN 0.321 nan 8.270 nan 0.000 0.436 216 S N -0.196 115.578 115.700 0.123 0.000 2.571 216 S HA 0.620 5.091 4.470 0.001 0.000 0.284 216 S C -0.835 173.874 174.600 0.183 0.000 1.128 216 S CA -0.390 57.925 58.200 0.193 0.000 0.970 216 S CB 2.126 65.457 63.200 0.218 0.000 1.039 216 S HN 0.475 nan 8.310 nan 0.000 0.485 217 G N 2.098 110.979 108.800 0.136 0.000 2.643 217 G HA2 0.459 4.420 3.960 0.001 0.000 0.305 217 G HA3 0.459 4.420 3.960 0.001 0.000 0.305 217 G C -1.648 173.061 174.900 -0.318 0.000 1.387 217 G CA -0.519 44.600 45.100 0.031 0.000 0.982 217 G HN 0.651 nan 8.290 nan 0.000 0.501 218 D N 2.980 123.210 120.400 -0.283 0.000 2.428 218 D HA 0.284 4.925 4.640 0.001 0.000 0.221 218 D C 0.293 176.509 176.300 -0.139 0.000 1.123 218 D CA -0.539 53.188 54.000 -0.454 0.000 0.869 218 D CB 0.963 41.622 40.800 -0.235 0.000 1.032 218 D HN 0.046 nan 8.370 nan 0.000 0.506 219 M N 2.524 122.043 119.600 -0.134 0.000 2.284 219 M HA 0.197 4.677 4.480 0.001 0.000 0.351 219 M C 1.488 177.860 176.300 0.121 0.000 1.443 219 M CA 0.958 56.279 55.300 0.035 0.000 1.031 219 M CB 0.394 32.960 32.600 -0.057 0.000 1.893 219 M HN 0.707 nan 8.290 nan 0.000 0.456 220 G N 2.644 111.613 108.800 0.282 0.000 2.358 220 G HA2 -0.261 3.699 3.960 0.001 0.000 0.224 220 G HA3 -0.261 3.699 3.960 0.001 0.000 0.224 220 G C 0.707 175.709 174.900 0.170 0.000 1.073 220 G CA 0.404 45.650 45.100 0.244 0.000 0.635 220 G HN 0.613 nan 8.290 nan 0.000 0.509 221 L N 0.096 121.403 121.223 0.140 0.000 2.316 221 L HA 0.428 4.769 4.340 0.001 0.000 0.207 221 L C 2.596 179.533 176.870 0.112 0.000 1.070 221 L CA 1.544 56.456 54.840 0.121 0.000 0.820 221 L CB 0.049 42.187 42.059 0.131 0.000 0.992 221 L HN 0.460 nan 8.230 nan 0.000 0.466 222 G N -1.872 107.001 108.800 0.122 0.000 2.599 222 G HA2 0.042 4.003 3.960 0.001 0.000 0.196 222 G HA3 0.042 4.003 3.960 0.001 0.000 0.196 222 G C 1.270 176.319 174.900 0.249 0.000 1.148 222 G CA 0.158 45.346 45.100 0.146 0.000 0.809 222 G HN -0.040 nan 8.290 nan 0.000 0.764 223 V N 2.166 122.225 119.914 0.242 0.000 2.252 223 V HA -0.129 3.992 4.120 0.001 0.000 0.249 223 V C 0.262 176.488 176.094 0.220 0.000 1.056 223 V CA 2.650 65.126 62.300 0.293 0.000 1.022 223 V CB -0.924 31.121 31.823 0.371 0.000 0.641 223 V HN 0.214 nan 8.190 nan 0.000 0.445 224 P HA -0.195 nan 4.420 nan 0.000 0.215 224 P C 1.727 179.088 177.300 0.101 0.000 1.153 224 P CA 1.508 64.625 63.100 0.029 0.000 0.853 224 P CB -0.145 31.548 31.700 -0.011 0.000 0.788 225 F N 0.686 120.669 119.950 0.055 0.000 2.120 225 F HA -0.272 4.256 4.527 0.002 0.000 0.300 225 F C 1.715 177.542 175.800 0.046 0.000 1.095 225 F CA 1.892 59.925 58.000 0.056 0.000 1.249 225 F CB -0.760 38.292 39.000 0.087 0.000 0.995 225 F HN -0.080 nan 8.300 nan 0.000 0.480 226 N N 0.412 119.327 118.700 0.357 0.000 2.135 226 N HA -0.145 4.596 4.740 0.001 0.000 0.186 226 N C 1.942 177.531 175.510 0.132 0.000 1.027 226 N CA 1.586 54.815 53.050 0.298 0.000 0.849 226 N CB -0.298 38.431 38.487 0.404 0.000 1.002 226 N HN 0.235 nan 8.380 nan 0.000 0.425 227 I N 1.157 121.731 120.570 0.007 0.000 2.185 227 I HA -0.339 3.832 4.170 0.001 0.000 0.246 227 I C 2.296 178.222 176.117 -0.318 0.000 1.088 227 I CA 1.267 62.516 61.300 -0.084 0.000 1.347 227 I CB -0.326 37.562 38.000 -0.186 0.000 1.041 227 I HN 0.255 nan 8.210 nan 0.000 0.415 228 A N -1.128 121.550 122.820 -0.236 0.000 1.975 228 A HA -0.101 4.220 4.320 0.001 0.000 0.215 228 A C 2.407 179.864 177.584 -0.212 0.000 1.170 228 A CA 1.346 53.257 52.037 -0.210 0.000 0.656 228 A CB -0.407 18.599 19.000 0.010 0.000 0.821 228 A HN 0.310 nan 8.150 nan 0.000 0.449 229 S N -1.823 113.723 115.700 -0.256 0.000 2.402 229 S HA -0.095 4.376 4.470 0.001 0.000 0.229 229 S C 1.547 175.935 174.600 -0.354 0.000 1.021 229 S CA 1.158 59.162 58.200 -0.327 0.000 0.974 229 S CB -0.365 62.685 63.200 -0.250 0.000 0.800 229 S HN 0.661 nan 8.310 nan 0.000 0.484 230 Y N 0.324 120.530 120.300 -0.158 0.000 2.497 230 Y HA 0.416 4.967 4.550 0.001 0.000 0.265 230 Y C 2.173 177.854 175.900 -0.366 0.000 1.111 230 Y CA 0.259 58.306 58.100 -0.087 0.000 1.288 230 Y CB -0.183 38.391 38.460 0.189 0.000 1.082 230 Y HN 0.289 nan 8.280 nan 0.000 0.536 231 A N -0.543 121.893 122.820 -0.639 0.000 1.970 231 A HA -0.060 4.261 4.320 0.001 0.000 0.216 231 A C 2.003 179.472 177.584 -0.192 0.000 1.170 231 A CA 0.921 52.537 52.037 -0.702 0.000 0.645 231 A CB -0.644 17.711 19.000 -1.075 0.000 0.816 231 A HN 0.393 nan 8.150 nan 0.000 0.447 232 L N -0.584 120.580 121.223 -0.099 0.000 2.005 232 L HA -0.056 4.285 4.340 0.001 0.000 0.207 232 L C 2.166 179.066 176.870 0.049 0.000 1.072 232 L CA 1.941 56.825 54.840 0.075 0.000 0.744 232 L CB -0.639 41.368 42.059 -0.088 0.000 0.895 232 L HN 0.300 nan 8.230 nan 0.000 0.433 233 L N -0.671 120.555 121.223 0.005 0.000 2.189 233 L HA -0.209 4.132 4.340 0.001 0.000 0.214 233 L C 2.205 179.187 176.870 0.187 0.000 1.097 233 L CA 2.368 57.264 54.840 0.093 0.000 0.764 233 L CB -1.028 41.139 42.059 0.178 0.000 0.900 233 L HN 0.403 nan 8.230 nan 0.000 0.436 234 T N -1.667 113.027 114.554 0.234 0.000 2.701 234 T HA -0.184 4.167 4.350 0.001 0.000 0.263 234 T C 1.639 176.436 174.700 0.163 0.000 1.040 234 T CA 1.799 64.051 62.100 0.254 0.000 1.147 234 T CB -0.524 68.478 68.868 0.224 0.000 0.865 234 T HN 0.335 nan 8.240 nan 0.000 0.426 235 Y N 1.481 121.834 120.300 0.088 0.000 2.069 235 Y HA -0.237 4.314 4.550 0.001 0.000 0.278 235 Y C 2.656 178.652 175.900 0.161 0.000 1.175 235 Y CA 1.581 59.758 58.100 0.130 0.000 1.134 235 Y CB -0.540 38.015 38.460 0.158 0.000 0.965 235 Y HN 0.143 nan 8.280 nan 0.000 0.498 236 M N -1.124 118.629 119.600 0.255 0.000 2.088 236 M HA -0.285 4.196 4.480 0.001 0.000 0.256 236 M C 1.977 178.427 176.300 0.250 0.000 1.071 236 M CA 1.757 57.146 55.300 0.148 0.000 1.097 236 M CB -0.639 31.872 32.600 -0.149 0.000 1.315 236 M HN 0.220 nan 8.290 nan 0.000 0.406 237 I N 0.493 121.138 120.570 0.125 0.000 2.202 237 I HA -0.180 3.991 4.170 0.001 0.000 0.242 237 I C 2.675 178.820 176.117 0.046 0.000 1.091 237 I CA 1.609 62.928 61.300 0.031 0.000 1.368 237 I CB -0.903 36.988 38.000 -0.181 0.000 1.058 237 I HN 0.220 nan 8.210 nan 0.000 0.410 238 A N -0.860 121.994 122.820 0.058 0.000 1.972 238 A HA -0.301 4.020 4.320 0.001 0.000 0.219 238 A C 2.287 179.930 177.584 0.098 0.000 1.169 238 A CA 2.120 54.179 52.037 0.036 0.000 0.635 238 A CB -1.020 17.968 19.000 -0.019 0.000 0.810 238 A HN 0.578 nan 8.150 nan 0.000 0.446 239 H N -1.273 117.861 119.070 0.107 0.000 2.363 239 H HA 0.053 4.610 4.556 0.001 0.000 0.301 239 H C 1.557 176.955 175.328 0.117 0.000 1.074 239 H CA 1.518 57.655 56.048 0.147 0.000 1.354 239 H CB -0.103 29.823 29.762 0.274 0.000 1.397 239 H HN 0.329 nan 8.280 nan 0.000 0.516 240 I N 0.490 121.174 120.570 0.191 0.000 3.001 240 I HA -0.114 4.057 4.170 0.001 0.000 0.268 240 I C 1.359 177.474 176.117 -0.004 0.000 1.267 240 I CA 1.434 62.788 61.300 0.091 0.000 1.472 240 I CB -0.058 38.038 38.000 0.161 0.000 1.089 240 I HN 0.516 nan 8.210 nan 0.000 0.468 241 T N -3.345 111.199 114.554 -0.017 0.000 3.252 241 T HA 0.359 4.710 4.350 0.001 0.000 0.286 241 T C 1.273 175.942 174.700 -0.052 0.000 1.013 241 T CA 0.010 62.084 62.100 -0.043 0.000 0.914 241 T CB -0.217 68.619 68.868 -0.053 0.000 1.131 241 T HN 0.333 nan 8.240 nan 0.000 0.529 242 G N 1.753 110.511 108.800 -0.071 0.000 2.416 242 G HA2 -0.233 3.728 3.960 0.001 0.000 0.301 242 G HA3 -0.233 3.728 3.960 0.001 0.000 0.301 242 G C -0.108 174.765 174.900 -0.044 0.000 0.985 242 G CA 0.632 45.689 45.100 -0.072 0.000 0.934 242 G HN 0.683 nan 8.290 nan 0.000 0.513 243 L N -1.067 120.136 121.223 -0.032 0.000 2.334 243 L HA 0.507 4.848 4.340 0.001 0.000 0.272 243 L C 0.751 177.606 176.870 -0.025 0.000 1.020 243 L CA -1.085 53.737 54.840 -0.030 0.000 0.812 243 L CB 1.747 43.784 42.059 -0.036 0.000 1.264 243 L HN 0.121 nan 8.230 nan 0.000 0.439 244 K N 3.467 123.851 120.400 -0.028 0.000 2.316 244 K HA 0.291 4.612 4.320 0.001 0.000 0.289 244 K C -2.379 174.183 176.600 -0.063 0.000 1.070 244 K CA -1.561 54.706 56.287 -0.033 0.000 0.928 244 K CB 0.988 33.479 32.500 -0.016 0.000 1.039 244 K HN 0.147 nan 8.250 nan 0.000 0.480 245 P HA -0.096 nan 4.420 nan 0.000 0.258 245 P C -0.252 176.990 177.300 -0.097 0.000 1.172 245 P CA 0.274 63.242 63.100 -0.221 0.000 0.762 245 P CB 0.959 32.311 31.700 -0.580 0.000 0.764 246 G N 3.045 111.831 108.800 -0.023 0.000 3.182 246 G HA2 0.145 4.106 3.960 0.001 0.000 0.167 246 G HA3 0.145 4.106 3.960 0.001 0.000 0.167 246 G C -0.362 174.578 174.900 0.067 0.000 1.537 246 G CA -0.184 44.939 45.100 0.038 0.000 1.046 246 G HN 0.338 nan 8.290 nan 0.000 0.580 247 D N -0.685 119.779 120.400 0.106 0.000 2.332 247 D HA 0.428 5.069 4.640 0.001 0.000 0.252 247 D C -1.514 174.900 176.300 0.191 0.000 1.050 247 D CA -0.062 54.011 54.000 0.121 0.000 0.970 247 D CB 2.342 43.185 40.800 0.071 0.000 1.141 247 D HN 0.019 nan 8.370 nan 0.000 0.485 248 F N 1.987 121.956 119.950 0.031 0.000 2.445 248 F HA 0.369 4.897 4.527 0.001 0.000 0.348 248 F C -1.120 174.686 175.800 0.010 0.000 1.125 248 F CA -0.804 57.220 58.000 0.041 0.000 0.983 248 F CB 0.515 39.562 39.000 0.079 0.000 1.198 248 F HN 0.071 nan 8.300 nan 0.000 0.436 249 I N 6.120 126.327 120.570 -0.604 0.000 2.304 249 I HA 0.207 4.377 4.170 0.001 0.000 0.291 249 I C -0.108 175.596 176.117 -0.688 0.000 1.018 249 I CA -0.247 60.735 61.300 -0.531 0.000 1.260 249 I CB 0.808 38.604 38.000 -0.341 0.000 1.390 249 I HN 0.522 nan 8.210 nan 0.000 0.475 250 H N 5.639 124.346 119.070 -0.606 0.000 2.552 250 H HA 0.455 5.012 4.556 0.001 0.000 0.311 250 H C -0.986 174.168 175.328 -0.290 0.000 1.071 250 H CA -0.384 55.422 56.048 -0.404 0.000 1.307 250 H CB 0.879 30.586 29.762 -0.092 0.000 1.416 250 H HN 0.531 nan 8.280 nan 0.000 0.464 251 T N 6.853 121.055 114.554 -0.586 0.000 2.792 251 T HA 0.376 4.727 4.350 0.001 0.000 0.280 251 T C -0.135 174.091 174.700 -0.790 0.000 0.990 251 T CA -0.647 61.121 62.100 -0.554 0.000 0.960 251 T CB 1.178 69.832 68.868 -0.357 0.000 0.939 251 T HN 0.428 nan 8.240 nan 0.000 0.439 252 L N 1.741 122.572 121.223 -0.654 0.000 2.354 252 L HA 0.672 5.012 4.340 0.001 0.000 0.269 252 L C 1.221 177.756 176.870 -0.559 0.000 1.005 252 L CA -0.762 53.717 54.840 -0.601 0.000 0.819 252 L CB 1.999 43.841 42.059 -0.361 0.000 1.311 252 L HN 0.832 nan 8.230 nan 0.000 0.423 253 G N -0.044 108.480 108.800 -0.459 0.000 2.558 253 G HA2 -0.080 3.881 3.960 0.001 0.000 0.218 253 G HA3 -0.080 3.881 3.960 0.001 0.000 0.218 253 G C -0.109 174.804 174.900 0.022 0.000 1.567 253 G CA 0.090 45.021 45.100 -0.282 0.000 0.950 253 G HN 0.567 nan 8.290 nan 0.000 0.517 254 D N 1.703 122.276 120.400 0.288 0.000 2.422 254 D HA 0.496 5.137 4.640 0.001 0.000 0.227 254 D C 0.009 176.487 176.300 0.296 0.000 1.190 254 D CA -0.330 53.874 54.000 0.340 0.000 0.905 254 D CB 0.500 41.450 40.800 0.250 0.000 1.034 254 D HN 0.276 nan 8.370 nan 0.000 0.507 255 A N 5.151 128.082 122.820 0.185 0.000 2.320 255 A HA 0.539 4.860 4.320 0.001 0.000 0.287 255 A C -0.146 177.525 177.584 0.145 0.000 1.181 255 A CA -0.378 51.716 52.037 0.096 0.000 0.831 255 A CB 0.372 19.387 19.000 0.025 0.000 1.102 255 A HN 0.755 nan 8.150 nan 0.000 0.513 256 H N 0.374 119.444 119.070 0.000 0.000 2.990 256 H HA 0.755 5.312 4.556 0.002 0.000 0.343 256 H C -1.228 174.067 175.328 -0.055 0.000 1.270 256 H CA -0.827 55.205 56.048 -0.028 0.000 1.118 256 H CB 1.240 30.973 29.762 -0.049 0.000 1.861 256 H HN 0.792 nan 8.280 nan 0.000 0.544 257 I N -1.721 118.867 120.570 0.029 0.000 2.865 257 I HA 0.489 4.659 4.170 0.001 0.000 0.302 257 I C -1.326 174.838 176.117 0.079 0.000 1.140 257 I CA -1.292 60.010 61.300 0.003 0.000 1.021 257 I CB 2.678 40.712 38.000 0.056 0.000 1.233 257 I HN 0.455 nan 8.210 nan 0.000 0.427 258 Y N 2.931 123.281 120.300 0.083 0.000 2.336 258 Y HA 0.285 4.836 4.550 0.002 0.000 0.331 258 Y C 1.365 177.259 175.900 -0.010 0.000 1.211 258 Y CA -0.765 57.320 58.100 -0.025 0.000 1.346 258 Y CB 1.365 39.656 38.460 -0.282 0.000 1.271 258 Y HN 0.536 nan 8.280 nan 0.000 0.538 259 L N 1.338 122.662 121.223 0.168 0.000 2.017 259 L HA -0.244 4.097 4.340 0.001 0.000 0.208 259 L C 1.453 178.369 176.870 0.076 0.000 1.073 259 L CA 1.073 55.969 54.840 0.093 0.000 0.745 259 L CB -0.414 41.677 42.059 0.054 0.000 0.894 259 L HN 0.697 nan 8.230 nan 0.000 0.432 260 N N -0.555 118.154 118.700 0.016 0.000 2.626 260 N HA -0.128 4.613 4.740 0.001 0.000 0.193 260 N C 0.969 176.590 175.510 0.185 0.000 1.213 260 N CA 0.886 53.952 53.050 0.027 0.000 0.914 260 N CB -0.251 38.195 38.487 -0.068 0.000 0.994 260 N HN 0.578 nan 8.380 nan 0.000 0.447 261 H N -1.122 118.012 119.070 0.107 0.000 2.893 261 H HA 0.296 4.853 4.556 0.001 0.000 0.270 261 H C 1.592 176.968 175.328 0.080 0.000 1.095 261 H CA -0.359 55.753 56.048 0.106 0.000 1.186 261 H CB 0.855 30.719 29.762 0.169 0.000 1.562 261 H HN 0.063 nan 8.280 nan 0.000 0.536 262 I N 0.834 121.514 120.570 0.183 0.000 2.226 262 I HA -0.235 3.936 4.170 0.001 0.000 0.245 262 I C 2.346 178.510 176.117 0.078 0.000 1.100 262 I CA 1.209 62.575 61.300 0.111 0.000 1.374 262 I CB 0.209 38.257 38.000 0.079 0.000 1.057 262 I HN 0.218 nan 8.210 nan 0.000 0.413 263 E N 0.860 121.104 120.200 0.072 0.000 2.031 263 E HA -0.163 4.188 4.350 0.001 0.000 0.193 263 E C -0.538 176.082 176.600 0.033 0.000 0.994 263 E CA 1.544 57.971 56.400 0.045 0.000 0.800 263 E CB -1.549 28.175 29.700 0.039 0.000 0.752 263 E HN 0.368 nan 8.360 nan 0.000 0.447 264 P HA -0.130 nan 4.420 nan 0.000 0.222 264 P C 1.441 178.747 177.300 0.010 0.000 1.147 264 P CA 1.061 64.165 63.100 0.006 0.000 0.790 264 P CB 0.090 31.777 31.700 -0.023 0.000 0.780 265 L N -0.493 120.750 121.223 0.032 0.000 2.162 265 L HA 0.006 4.346 4.340 0.001 0.000 0.205 265 L C 2.621 179.506 176.870 0.025 0.000 1.086 265 L CA 1.167 56.030 54.840 0.038 0.000 0.778 265 L CB -0.537 41.558 42.059 0.060 0.000 0.928 265 L HN -0.123 nan 8.230 nan 0.000 0.446 266 K N 0.077 120.491 120.400 0.023 0.000 2.362 266 K HA -0.072 4.249 4.320 0.001 0.000 0.200 266 K C 1.852 178.452 176.600 0.000 0.000 1.046 266 K CA 0.987 57.282 56.287 0.013 0.000 0.952 266 K CB 0.079 32.588 32.500 0.014 0.000 0.753 266 K HN 0.353 nan 8.250 nan 0.000 0.466 267 I N 0.042 120.609 120.570 -0.005 0.000 2.852 267 I HA -0.146 4.025 4.170 0.001 0.000 0.264 267 I C 2.363 178.454 176.117 -0.044 0.000 1.179 267 I CA 0.573 61.859 61.300 -0.022 0.000 1.480 267 I CB 0.075 38.062 38.000 -0.021 0.000 1.111 267 I HN 0.174 nan 8.210 nan 0.000 0.441 268 Q N 1.053 120.836 119.800 -0.029 0.000 2.378 268 Q HA -0.042 4.299 4.340 0.001 0.000 0.205 268 Q C 2.137 178.116 176.000 -0.034 0.000 0.954 268 Q CA 0.684 56.462 55.803 -0.041 0.000 0.901 268 Q CB 0.313 29.056 28.738 0.009 0.000 0.981 268 Q HN 0.524 nan 8.270 nan 0.000 0.483 269 L N 0.125 121.339 121.223 -0.015 0.000 2.270 269 L HA -0.091 4.249 4.340 0.001 0.000 0.210 269 L C 2.045 178.899 176.870 -0.026 0.000 1.104 269 L CA 0.438 55.275 54.840 -0.005 0.000 0.804 269 L CB -0.022 42.040 42.059 0.005 0.000 0.937 269 L HN 0.226 nan 8.230 nan 0.000 0.450 270 Q N 0.291 120.064 119.800 -0.044 0.000 2.436 270 Q HA 0.006 4.347 4.340 0.001 0.000 0.209 270 Q C 0.431 176.382 176.000 -0.082 0.000 0.965 270 Q CA 0.528 56.302 55.803 -0.048 0.000 0.910 270 Q CB -0.047 28.665 28.738 -0.043 0.000 0.980 270 Q HN 0.457 nan 8.270 nan 0.000 0.491 271 R N 1.965 122.376 120.500 -0.147 0.000 2.389 271 R HA 0.109 4.450 4.340 0.001 0.000 0.295 271 R C -0.129 176.104 176.300 -0.112 0.000 1.075 271 R CA -0.088 55.853 56.100 -0.265 0.000 1.005 271 R CB 0.549 30.484 30.300 -0.608 0.000 0.987 271 R HN -0.023 nan 8.270 nan 0.000 0.452 272 E N 5.188 125.386 120.200 -0.003 0.000 2.130 272 E HA 0.154 4.505 4.350 0.001 0.000 0.284 272 E C -2.013 174.610 176.600 0.037 0.000 1.018 272 E CA -2.224 54.185 56.400 0.015 0.000 0.817 272 E CB 0.622 30.340 29.700 0.030 0.000 1.078 272 E HN 0.380 nan 8.360 nan 0.000 0.396 273 P HA -0.015 nan 4.420 nan 0.000 0.265 273 P C -0.399 176.745 177.300 -0.260 0.000 1.187 273 P CA 0.220 63.172 63.100 -0.247 0.000 0.766 273 P CB 0.738 32.083 31.700 -0.592 0.000 0.820 274 R N 3.429 123.814 120.500 -0.190 0.000 2.393 274 R HA 0.409 4.750 4.340 0.001 0.000 0.310 274 R C -2.173 174.125 176.300 -0.003 0.000 0.968 274 R CA -2.186 53.853 56.100 -0.101 0.000 0.867 274 R CB 0.221 30.451 30.300 -0.116 0.000 1.124 274 R HN 0.353 nan 8.270 nan 0.000 0.450 275 P HA -0.228 nan 4.420 nan 0.000 0.261 275 P C -0.631 176.781 177.300 0.186 0.000 1.133 275 P CA 0.846 64.037 63.100 0.153 0.000 0.756 275 P CB 0.215 31.965 31.700 0.084 0.000 0.726 276 F N 5.192 125.256 119.950 0.190 0.000 2.595 276 F HA 0.071 4.598 4.527 0.001 0.000 0.359 276 F C -0.720 175.123 175.800 0.072 0.000 1.147 276 F CA -1.420 56.656 58.000 0.126 0.000 1.341 276 F CB -0.887 38.137 39.000 0.041 0.000 1.104 276 F HN 0.354 nan 8.300 nan 0.000 0.603 277 P HA 0.175 nan 4.420 nan 0.000 0.312 277 P C -1.310 176.005 177.300 0.026 0.000 1.307 277 P CA -0.263 62.885 63.100 0.081 0.000 0.738 277 P CB 0.921 32.581 31.700 -0.066 0.000 1.422 278 K N -1.410 118.934 120.400 -0.093 0.000 2.502 278 K HA 0.588 4.909 4.320 0.001 0.000 0.257 278 K C -1.269 175.184 176.600 -0.245 0.000 0.938 278 K CA -0.826 55.411 56.287 -0.084 0.000 0.819 278 K CB 1.777 34.262 32.500 -0.025 0.000 1.333 278 K HN 0.177 nan 8.250 nan 0.000 0.434 279 L N 2.081 123.159 121.223 -0.240 0.000 2.356 279 L HA 0.500 4.841 4.340 0.001 0.000 0.277 279 L C -1.117 175.669 176.870 -0.140 0.000 0.996 279 L CA -0.175 54.451 54.840 -0.357 0.000 0.822 279 L CB 1.341 43.029 42.059 -0.618 0.000 1.256 279 L HN 0.525 nan 8.230 nan 0.000 0.413 280 R N 5.303 125.747 120.500 -0.093 0.000 2.740 280 R HA 0.655 4.996 4.340 0.001 0.000 0.282 280 R C -1.150 175.129 176.300 -0.035 0.000 0.969 280 R CA -1.050 55.038 56.100 -0.020 0.000 0.918 280 R CB 2.171 32.456 30.300 -0.025 0.000 1.175 280 R HN 0.473 nan 8.270 nan 0.000 0.464 281 I N 2.915 123.448 120.570 -0.062 0.000 2.498 281 I HA 0.192 4.363 4.170 0.001 0.000 0.301 281 I C 0.819 176.848 176.117 -0.147 0.000 0.984 281 I CA -0.516 60.658 61.300 -0.211 0.000 1.204 281 I CB 1.070 38.834 38.000 -0.393 0.000 1.362 281 I HN 0.474 nan 8.210 nan 0.000 0.471 282 L N 3.779 124.890 121.223 -0.185 0.000 2.597 282 L HA 0.290 4.631 4.340 0.001 0.000 0.188 282 L C 1.363 178.185 176.870 -0.079 0.000 1.333 282 L CA 0.316 55.093 54.840 -0.106 0.000 1.543 282 L CB -0.589 41.408 42.059 -0.103 0.000 1.504 282 L HN 0.513 nan 8.230 nan 0.000 0.813 283 R N 2.341 122.784 120.500 -0.095 0.000 2.808 283 R HA -0.010 4.330 4.340 0.001 0.000 0.248 283 R C -0.368 175.894 176.300 -0.063 0.000 1.539 283 R CA -0.108 55.947 56.100 -0.075 0.000 1.071 283 R CB -0.572 29.674 30.300 -0.090 0.000 1.172 283 R HN 0.301 nan 8.270 nan 0.000 0.579 284 K N 1.998 122.415 120.400 0.029 0.000 2.438 284 K HA -0.057 4.264 4.320 0.001 0.000 0.270 284 K C -0.364 176.277 176.600 0.068 0.000 1.095 284 K CA 0.027 56.434 56.287 0.200 0.000 1.174 284 K CB 0.056 32.645 32.500 0.148 0.000 0.830 284 K HN 0.092 nan 8.250 nan 0.000 0.487 285 V N 1.827 121.780 119.914 0.065 0.000 3.302 285 V HA 0.177 4.298 4.120 0.001 0.000 0.316 285 V C 1.060 177.103 176.094 -0.085 0.000 1.111 285 V CA -0.549 61.660 62.300 -0.152 0.000 1.029 285 V CB 1.520 33.009 31.823 -0.556 0.000 1.170 285 V HN 1.021 nan 8.190 nan 0.000 0.452 286 E N -0.545 119.590 120.200 -0.107 0.000 2.702 286 E HA 0.193 4.544 4.350 0.001 0.000 0.225 286 E C -0.321 176.258 176.600 -0.035 0.000 0.942 286 E CA -0.204 56.159 56.400 -0.063 0.000 1.210 286 E CB 0.615 30.279 29.700 -0.061 0.000 1.143 286 E HN 0.688 nan 8.360 nan 0.000 0.544 287 K N 1.560 121.928 120.400 -0.053 0.000 2.637 287 K HA 0.366 4.686 4.320 0.001 0.000 0.248 287 K C 0.641 177.268 176.600 0.046 0.000 0.971 287 K CA -0.607 55.679 56.287 -0.002 0.000 0.858 287 K CB 1.840 34.333 32.500 -0.012 0.000 1.170 287 K HN -0.216 nan 8.250 nan 0.000 0.443 288 I N 1.498 122.171 120.570 0.173 0.000 2.229 288 I HA -0.328 3.843 4.170 0.001 0.000 0.250 288 I C 1.440 177.761 176.117 0.339 0.000 1.096 288 I CA 1.790 63.312 61.300 0.369 0.000 1.358 288 I CB -0.499 37.653 38.000 0.253 0.000 1.047 288 I HN 0.756 nan 8.210 nan 0.000 0.422 289 D N 0.696 121.203 120.400 0.179 0.000 2.182 289 D HA -0.155 4.486 4.640 0.001 0.000 0.201 289 D C 0.256 176.640 176.300 0.139 0.000 0.986 289 D CA 0.974 55.065 54.000 0.151 0.000 0.847 289 D CB -0.121 40.735 40.800 0.094 0.000 0.942 289 D HN 0.386 nan 8.370 nan 0.000 0.467 290 D N -0.414 120.025 120.400 0.064 0.000 2.639 290 D HA 0.211 4.852 4.640 0.001 0.000 0.233 290 D C -0.803 175.449 176.300 -0.080 0.000 1.161 290 D CA -0.105 53.891 54.000 -0.006 0.000 1.003 290 D CB -0.007 40.748 40.800 -0.075 0.000 1.034 290 D HN 0.026 nan 8.370 nan 0.000 0.514 291 F N 1.001 121.000 119.950 0.081 0.000 2.576 291 F HA 0.557 5.084 4.527 0.001 0.000 0.313 291 F C 0.125 175.990 175.800 0.109 0.000 1.078 291 F CA -0.851 57.209 58.000 0.100 0.000 0.921 291 F CB 1.811 40.923 39.000 0.187 0.000 1.232 291 F HN -0.277 nan 8.300 nan 0.000 0.459 292 K N 0.439 121.071 120.400 0.388 0.000 2.439 292 K HA 0.742 5.063 4.320 0.001 0.000 0.260 292 K C 0.268 177.052 176.600 0.308 0.000 1.032 292 K CA -0.315 56.124 56.287 0.253 0.000 0.882 292 K CB 1.443 34.022 32.500 0.131 0.000 1.420 292 K HN 0.429 nan 8.250 nan 0.000 0.455 293 A N 0.989 123.936 122.820 0.212 0.000 1.877 293 A HA -0.149 4.172 4.320 0.001 0.000 0.216 293 A C 0.936 178.662 177.584 0.236 0.000 1.186 293 A CA 1.654 53.829 52.037 0.231 0.000 0.620 293 A CB -0.615 18.442 19.000 0.094 0.000 0.822 293 A HN 0.720 nan 8.150 nan 0.000 0.443 294 E N 0.516 120.788 120.200 0.120 0.000 2.381 294 E HA -0.090 4.261 4.350 0.001 0.000 0.198 294 E C -0.434 176.158 176.600 -0.014 0.000 1.204 294 E CA 0.665 57.100 56.400 0.058 0.000 0.998 294 E CB -0.396 29.323 29.700 0.032 0.000 1.080 294 E HN 0.610 nan 8.360 nan 0.000 0.481 295 D N -0.317 120.035 120.400 -0.081 0.000 2.449 295 D HA 0.141 4.782 4.640 0.001 0.000 0.210 295 D C -0.242 175.677 176.300 -0.636 0.000 1.094 295 D CA 0.149 53.916 54.000 -0.388 0.000 0.846 295 D CB 0.335 40.831 40.800 -0.507 0.000 1.003 295 D HN 0.099 nan 8.370 nan 0.000 0.504 296 F N 1.197 121.167 119.950 0.034 0.000 2.579 296 F HA 0.411 4.939 4.527 0.001 0.000 0.324 296 F C -0.064 175.696 175.800 -0.066 0.000 1.058 296 F CA -1.040 56.948 58.000 -0.021 0.000 0.944 296 F CB 1.456 40.470 39.000 0.023 0.000 1.245 296 F HN -0.327 nan 8.300 nan 0.000 0.477 297 Q N 1.367 121.173 119.800 0.010 0.000 2.334 297 Q HA 0.569 4.910 4.340 0.001 0.000 0.249 297 Q C -1.824 174.002 176.000 -0.291 0.000 0.909 297 Q CA -0.757 54.974 55.803 -0.120 0.000 0.823 297 Q CB 1.683 30.374 28.738 -0.077 0.000 1.353 297 Q HN 0.507 nan 8.270 nan 0.000 0.433 298 I N 1.666 121.945 120.570 -0.485 0.000 2.441 298 I HA 0.197 4.368 4.170 0.001 0.000 0.287 298 I C -0.021 175.901 176.117 -0.325 0.000 1.049 298 I CA 0.207 61.139 61.300 -0.614 0.000 1.381 298 I CB 0.703 38.125 38.000 -0.963 0.000 1.409 298 I HN 0.555 nan 8.210 nan 0.000 0.523 299 E N 4.307 124.363 120.200 -0.239 0.000 2.216 299 E HA 0.577 4.928 4.350 0.001 0.000 0.260 299 E C 0.256 176.818 176.600 -0.063 0.000 0.880 299 E CA -0.534 55.794 56.400 -0.120 0.000 0.765 299 E CB 1.684 31.331 29.700 -0.089 0.000 1.174 299 E HN 0.892 nan 8.360 nan 0.000 0.417 300 G N 2.631 111.418 108.800 -0.022 0.000 2.164 300 G HA2 -0.283 3.678 3.960 0.001 0.000 0.212 300 G HA3 -0.283 3.678 3.960 0.001 0.000 0.212 300 G C -0.737 174.212 174.900 0.082 0.000 1.031 300 G CA -0.495 44.614 45.100 0.016 0.000 0.730 300 G HN 0.497 nan 8.290 nan 0.000 0.501 301 Y N 1.815 122.054 120.300 -0.101 0.000 2.627 301 Y HA 0.538 5.089 4.550 0.001 0.000 0.347 301 Y C 0.102 175.963 175.900 -0.065 0.000 1.099 301 Y CA -1.892 56.152 58.100 -0.093 0.000 1.408 301 Y CB -0.072 38.294 38.460 -0.157 0.000 1.247 301 Y HN 0.184 nan 8.280 nan 0.000 0.506 302 N N 7.804 126.402 118.700 -0.170 0.000 2.976 302 N HA 0.304 5.044 4.740 0.001 0.000 0.255 302 N C -2.668 172.644 175.510 -0.329 0.000 1.312 302 N CA -1.379 51.520 53.050 -0.252 0.000 0.897 302 N CB 0.848 39.248 38.487 -0.144 0.000 1.184 302 N HN 0.363 nan 8.380 nan 0.000 0.497 303 P HA -0.020 nan 4.420 nan 0.000 0.286 303 P C -0.350 176.817 177.300 -0.222 0.000 1.278 303 P CA 0.236 63.120 63.100 -0.360 0.000 0.785 303 P CB 0.526 31.955 31.700 -0.452 0.000 1.269 304 H N -0.793 118.202 119.070 -0.125 0.000 2.472 304 H HA 0.308 4.865 4.556 0.001 0.000 0.338 304 H C -1.995 173.291 175.328 -0.070 0.000 1.133 304 H CA -1.869 54.130 56.048 -0.083 0.000 1.216 304 H CB 0.537 30.265 29.762 -0.057 0.000 1.497 304 H HN 0.159 nan 8.280 nan 0.000 0.500 305 P HA -0.060 nan 4.420 nan 0.000 0.257 305 P C 0.113 177.440 177.300 0.044 0.000 1.189 305 P CA 0.200 63.327 63.100 0.046 0.000 0.780 305 P CB 0.159 31.886 31.700 0.044 0.000 0.772 306 T N 0.000 114.566 114.554 0.020 0.000 3.816 306 T HA 0.000 4.351 4.350 0.001 0.000 0.228 306 T CA 0.000 62.107 62.100 0.011 0.000 1.349 306 T CB 0.000 68.871 68.868 0.006 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658