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 16vp_1_A DATA FIRST_RESID 47 DATA SEQUENCE SRMPSPPMPV PPAALFNRLL DDLGFSAGPA LCTMLDTWNE DLFSALPTNA DATA SEQUENCE DLYRECKFLS TLPSDVVEWG DAYVPERTQI DIRAHGDVAF PTLPATRDGL DATA SEQUENCE GLYYEALSRF FHAELRAREE SYRTVLANFC SALYRYLRAS VRQLHRQAHM DATA SEQUENCE RGRDRDLGEM LRATIADRYY RETARLARVL FLHLYLFLTR EILWAAYAEQ DATA SEQUENCE MMRPDLFDCL CCDLESWRQL AGLFQPFMFV NGALTVRGVP IEARRLRELN DATA SEQUENCE HIREHLNLPL VRSAATEEPG APLTTPPTLH GNQARASGYF MVLIRAKLDS DATA SEQUENCE YSSXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXAA DATA SEQUENCE PRLSFL 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 47 S HA 0.000 nan 4.470 nan 0.000 0.327 47 S C 0.000 174.552 174.600 -0.080 0.000 1.055 47 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 47 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 48 R N 0.720 121.179 120.500 -0.068 0.000 2.293 48 R HA 0.068 4.577 4.340 0.281 0.000 0.219 48 R C 0.843 177.086 176.300 -0.095 0.000 1.091 48 R CA 1.829 57.877 56.100 -0.087 0.000 1.004 48 R CB -0.805 29.460 30.300 -0.057 0.000 0.865 48 R HN 0.819 nan 8.270 nan 0.000 0.469 49 M N 0.269 119.824 119.600 -0.076 0.000 2.353 49 M HA 0.529 5.178 4.480 0.281 0.000 0.218 49 M C -2.717 173.545 176.300 -0.064 0.000 1.044 49 M CA -2.150 53.108 55.300 -0.070 0.000 0.615 49 M CB 1.603 34.175 32.600 -0.047 0.000 1.531 49 M HN -0.254 nan 8.290 nan 0.000 0.378 50 P HA 0.103 nan 4.420 nan 0.000 0.266 50 P C -0.288 176.989 177.300 -0.039 0.000 1.195 50 P CA 0.343 63.409 63.100 -0.056 0.000 0.768 50 P CB 0.774 32.436 31.700 -0.062 0.000 0.838 51 S N 3.665 119.342 115.700 -0.038 0.000 2.572 51 S HA 0.196 4.835 4.470 0.281 0.000 0.279 51 S C -2.043 172.520 174.600 -0.061 0.000 1.341 51 S CA -0.659 57.513 58.200 -0.046 0.000 1.043 51 S CB -0.736 62.436 63.200 -0.046 0.000 0.887 51 S HN 0.417 nan 8.310 nan 0.000 0.516 52 P HA 0.151 nan 4.420 nan 0.000 0.264 52 P C -2.184 175.000 177.300 -0.193 0.000 1.193 52 P CA -0.909 62.117 63.100 -0.122 0.000 0.763 52 P CB -0.276 31.370 31.700 -0.089 0.000 0.810 53 P HA 0.072 nan 4.420 nan 0.000 0.270 53 P C -0.446 176.703 177.300 -0.253 0.000 1.223 53 P CA 0.251 63.111 63.100 -0.400 0.000 0.785 53 P CB 0.575 31.733 31.700 -0.903 0.000 0.923 54 M N 0.972 120.472 119.600 -0.167 0.000 2.409 54 M HA 0.338 4.987 4.480 0.281 0.000 0.329 54 M C -2.234 174.022 176.300 -0.074 0.000 1.180 54 M CA -2.213 53.030 55.300 -0.095 0.000 1.053 54 M CB 0.483 33.048 32.600 -0.059 0.000 1.586 54 M HN 0.085 nan 8.290 nan 0.000 0.461 55 P HA 0.131 nan 4.420 nan 0.000 0.265 55 P C -0.957 176.386 177.300 0.071 0.000 1.222 55 P CA -0.039 63.093 63.100 0.054 0.000 0.767 55 P CB 0.157 31.908 31.700 0.085 0.000 0.801 56 V N 1.777 121.676 119.914 -0.024 0.000 3.188 56 V HA 0.666 4.954 4.120 0.281 0.000 0.305 56 V C -2.901 172.843 176.094 -0.584 0.000 1.232 56 V CA -3.316 58.895 62.300 -0.148 0.000 1.043 56 V CB 1.667 33.435 31.823 -0.092 0.000 1.068 56 V HN 0.102 nan 8.190 nan 0.000 0.439 57 P HA 0.230 nan 4.420 nan 0.000 0.265 57 P C -2.190 174.852 177.300 -0.430 0.000 1.193 57 P CA -0.622 61.958 63.100 -0.867 0.000 0.765 57 P CB 0.149 31.634 31.700 -0.360 0.000 0.823 58 P HA -0.309 nan 4.420 nan 0.000 0.219 58 P C 1.096 178.384 177.300 -0.020 0.000 1.153 58 P CA 2.248 65.282 63.100 -0.110 0.000 0.865 58 P CB -0.244 31.414 31.700 -0.070 0.000 0.788 59 A N -0.912 121.879 122.820 -0.049 0.000 2.014 59 A HA 0.043 4.531 4.320 0.281 0.000 0.218 59 A C 2.231 179.855 177.584 0.068 0.000 1.163 59 A CA 1.679 53.721 52.037 0.008 0.000 0.652 59 A CB -1.264 17.721 19.000 -0.026 0.000 0.808 59 A HN 0.219 nan 8.150 nan 0.000 0.449 60 A N -0.769 122.056 122.820 0.008 0.000 1.935 60 A HA 0.172 4.660 4.320 0.281 0.000 0.214 60 A C 2.010 179.632 177.584 0.062 0.000 1.178 60 A CA 1.292 53.341 52.037 0.020 0.000 0.640 60 A CB -0.459 18.523 19.000 -0.030 0.000 0.825 60 A HN 0.494 nan 8.150 nan 0.000 0.447 61 L N -1.409 119.853 121.223 0.065 0.000 2.046 61 L HA -0.064 4.444 4.340 0.281 0.000 0.208 61 L C 2.139 179.171 176.870 0.271 0.000 1.077 61 L CA 1.968 56.904 54.840 0.160 0.000 0.747 61 L CB -0.809 41.328 42.059 0.130 0.000 0.896 61 L HN 0.433 nan 8.230 nan 0.000 0.432 62 F N 0.480 120.463 119.950 0.055 0.000 2.069 62 F HA -0.287 4.408 4.527 0.280 0.000 0.298 62 F C 2.466 178.265 175.800 -0.001 0.000 1.113 62 F CA 2.142 60.147 58.000 0.008 0.000 1.214 62 F CB -0.554 38.434 39.000 -0.021 0.000 0.978 62 F HN 0.309 nan 8.300 nan 0.000 0.474 63 N N 0.150 118.915 118.700 0.109 0.000 2.104 63 N HA -0.257 4.651 4.740 0.281 0.000 0.190 63 N C 1.967 177.448 175.510 -0.048 0.000 1.024 63 N CA 1.420 54.471 53.050 0.001 0.000 0.853 63 N CB -0.272 38.253 38.487 0.064 0.000 1.008 63 N HN 0.155 nan 8.380 nan 0.000 0.424 64 R N 0.351 120.869 120.500 0.030 0.000 2.105 64 R HA -0.062 4.446 4.340 0.281 0.000 0.239 64 R C 1.996 178.336 176.300 0.065 0.000 1.135 64 R CA 1.152 57.295 56.100 0.072 0.000 0.967 64 R CB -1.048 29.333 30.300 0.135 0.000 0.861 64 R HN 0.392 nan 8.270 nan 0.000 0.442 65 L N 0.182 121.382 121.223 -0.038 0.000 2.017 65 L HA -0.040 4.468 4.340 0.281 0.000 0.208 65 L C 1.986 178.653 176.870 -0.338 0.000 1.073 65 L CA 1.723 56.329 54.840 -0.389 0.000 0.745 65 L CB -0.475 41.098 42.059 -0.810 0.000 0.894 65 L HN 0.308 nan 8.230 nan 0.000 0.432 66 L N -0.516 120.503 121.223 -0.340 0.000 2.079 66 L HA -0.239 4.270 4.340 0.281 0.000 0.210 66 L C 2.329 179.126 176.870 -0.122 0.000 1.081 66 L CA 1.633 56.339 54.840 -0.223 0.000 0.752 66 L CB -0.901 41.009 42.059 -0.250 0.000 0.896 66 L HN 0.379 nan 8.230 nan 0.000 0.433 67 D N 0.182 120.523 120.400 -0.100 0.000 2.097 67 D HA -0.196 4.612 4.640 0.281 0.000 0.197 67 D C 1.749 178.002 176.300 -0.077 0.000 0.984 67 D CA 1.250 55.214 54.000 -0.059 0.000 0.826 67 D CB 0.033 40.816 40.800 -0.030 0.000 0.973 67 D HN 0.174 nan 8.370 nan 0.000 0.460 68 D N -0.438 119.910 120.400 -0.086 0.000 2.178 68 D HA -0.094 4.714 4.640 0.281 0.000 0.201 68 D C 1.816 177.988 176.300 -0.212 0.000 0.980 68 D CA 0.582 54.518 54.000 -0.107 0.000 0.842 68 D CB -0.045 40.726 40.800 -0.048 0.000 0.948 68 D HN 0.343 nan 8.370 nan 0.000 0.472 69 L N -0.783 120.266 121.223 -0.291 0.000 2.585 69 L HA 0.218 4.727 4.340 0.281 0.000 0.226 69 L C 1.174 177.832 176.870 -0.354 0.000 1.113 69 L CA 0.133 54.667 54.840 -0.509 0.000 0.876 69 L CB 0.067 41.677 42.059 -0.748 0.000 1.072 69 L HN 0.017 nan 8.230 nan 0.000 0.468 70 G N 0.863 109.589 108.800 -0.124 0.000 2.323 70 G HA2 -0.337 3.792 3.960 0.281 0.000 0.292 70 G HA3 -0.337 3.792 3.960 0.281 0.000 0.292 70 G C 0.025 175.024 174.900 0.166 0.000 1.040 70 G CA 0.076 45.185 45.100 0.016 0.000 0.942 70 G HN 0.269 nan 8.290 nan 0.000 0.506 71 F N 1.664 121.556 119.950 -0.097 0.000 2.831 71 F HA 0.390 5.086 4.527 0.282 0.000 0.355 71 F C 1.696 177.476 175.800 -0.034 0.000 1.341 71 F CA -0.920 57.068 58.000 -0.020 0.000 1.201 71 F CB -0.036 38.913 39.000 -0.086 0.000 1.058 71 F HN 0.280 nan 8.300 nan 0.000 0.514 72 S N -0.131 115.591 115.700 0.037 0.000 2.442 72 S HA -0.134 4.504 4.470 0.281 0.000 0.236 72 S C 2.124 176.639 174.600 -0.142 0.000 1.007 72 S CA 0.977 59.141 58.200 -0.060 0.000 0.965 72 S CB -0.357 62.837 63.200 -0.010 0.000 0.773 72 S HN 0.371 nan 8.310 nan 0.000 0.504 73 A N 1.497 124.219 122.820 -0.162 0.000 2.167 73 A HA 0.440 4.928 4.320 0.281 0.000 0.214 73 A C 2.226 179.508 177.584 -0.504 0.000 1.151 73 A CA 0.817 52.731 52.037 -0.205 0.000 0.735 73 A CB -1.482 17.500 19.000 -0.031 0.000 0.802 73 A HN 0.601 nan 8.150 nan 0.000 0.467 74 G N 1.311 109.404 108.800 -1.179 0.000 2.599 74 G HA2 -0.280 3.849 3.960 0.281 0.000 0.219 74 G HA3 -0.280 3.849 3.960 0.281 0.000 0.219 74 G C -0.190 174.413 174.900 -0.494 0.000 1.193 74 G CA 1.528 45.723 45.100 -1.509 0.000 0.778 74 G HN 0.493 nan 8.290 nan 0.000 0.589 75 P HA -0.073 nan 4.420 nan 0.000 0.215 75 P C 2.273 179.521 177.300 -0.087 0.000 1.157 75 P CA 2.209 65.277 63.100 -0.053 0.000 0.874 75 P CB -0.242 31.474 31.700 0.026 0.000 0.790 76 A N -0.754 122.002 122.820 -0.108 0.000 1.908 76 A HA -0.183 4.306 4.320 0.281 0.000 0.218 76 A C 2.239 179.769 177.584 -0.090 0.000 1.181 76 A CA 1.562 53.549 52.037 -0.083 0.000 0.627 76 A CB -1.700 17.264 19.000 -0.059 0.000 0.818 76 A HN 0.111 nan 8.150 nan 0.000 0.445 77 L N -1.130 120.035 121.223 -0.097 0.000 2.056 77 L HA -0.225 4.283 4.340 0.281 0.000 0.207 77 L C 2.744 179.570 176.870 -0.075 0.000 1.078 77 L CA 1.119 55.937 54.840 -0.037 0.000 0.749 77 L CB -0.677 41.410 42.059 0.047 0.000 0.901 77 L HN 0.494 nan 8.230 nan 0.000 0.433 78 C N -0.411 118.841 119.300 -0.080 0.000 2.413 78 C HA -0.183 4.445 4.460 0.281 0.000 0.276 78 C C 2.974 177.907 174.990 -0.095 0.000 1.248 78 C CA 1.622 60.603 59.018 -0.063 0.000 1.742 78 C CB -0.798 26.938 27.740 -0.007 0.000 2.017 78 C HN 0.534 nan 8.230 nan 0.000 0.481 79 T N 0.661 115.149 114.554 -0.110 0.000 2.788 79 T HA -0.178 4.341 4.350 0.281 0.000 0.268 79 T C 1.734 176.288 174.700 -0.243 0.000 1.044 79 T CA 1.455 63.473 62.100 -0.135 0.000 1.139 79 T CB -0.255 68.548 68.868 -0.108 0.000 0.867 79 T HN 0.510 nan 8.240 nan 0.000 0.454 80 M N 0.557 119.954 119.600 -0.339 0.000 2.159 80 M HA 0.023 4.672 4.480 0.281 0.000 0.263 80 M C 1.989 177.697 176.300 -0.987 0.000 1.063 80 M CA 1.327 56.202 55.300 -0.709 0.000 1.110 80 M CB -0.572 31.567 32.600 -0.768 0.000 1.374 80 M HN 0.207 nan 8.290 nan 0.000 0.411 81 L N -0.243 120.673 121.223 -0.512 0.000 2.447 81 L HA -0.236 4.273 4.340 0.281 0.000 0.225 81 L C 1.561 178.381 176.870 -0.083 0.000 1.148 81 L CA 0.655 55.392 54.840 -0.171 0.000 0.808 81 L CB -0.804 41.287 42.059 0.054 0.000 0.928 81 L HN 0.308 nan 8.230 nan 0.000 0.448 82 D N -0.667 119.626 120.400 -0.179 0.000 2.162 82 D HA -0.099 4.709 4.640 0.281 0.000 0.205 82 D C 2.265 178.498 176.300 -0.111 0.000 0.964 82 D CA 1.804 55.751 54.000 -0.088 0.000 0.847 82 D CB -0.027 40.719 40.800 -0.090 0.000 0.988 82 D HN 0.323 nan 8.370 nan 0.000 0.480 83 T N -2.087 112.304 114.554 -0.273 0.000 3.051 83 T HA -0.104 4.415 4.350 0.281 0.000 0.269 83 T C 0.617 175.275 174.700 -0.070 0.000 1.127 83 T CA 0.338 62.299 62.100 -0.232 0.000 1.107 83 T CB -0.084 68.591 68.868 -0.321 0.000 0.898 83 T HN -0.016 nan 8.240 nan 0.000 0.517 84 W N 1.096 122.426 121.300 0.050 0.000 2.655 84 W HA 0.566 5.397 4.660 0.284 0.000 0.358 84 W C 0.479 177.060 176.519 0.104 0.000 1.100 84 W CA -1.768 55.614 57.345 0.062 0.000 1.195 84 W CB 0.843 30.360 29.460 0.096 0.000 1.403 84 W HN 0.057 nan 8.180 nan 0.000 0.589 85 N N -0.249 118.669 118.700 0.363 0.000 2.181 85 N HA -0.051 4.857 4.740 0.281 0.000 0.207 85 N C -0.208 175.509 175.510 0.345 0.000 1.182 85 N CA -0.165 53.080 53.050 0.325 0.000 0.893 85 N CB 0.624 39.257 38.487 0.243 0.000 1.032 85 N HN 0.203 nan 8.380 nan 0.000 0.513 86 E N 1.561 121.915 120.200 0.257 0.000 2.414 86 E HA -0.042 4.476 4.350 0.281 0.000 0.263 86 E C -0.803 175.752 176.600 -0.076 0.000 1.000 86 E CA 0.059 56.517 56.400 0.096 0.000 0.914 86 E CB 0.407 30.123 29.700 0.027 0.000 0.948 86 E HN 0.024 nan 8.360 nan 0.000 0.444 87 D N 4.232 124.379 120.400 -0.421 0.000 2.453 87 D HA 0.070 4.878 4.640 0.281 0.000 0.223 87 D C 0.074 176.115 176.300 -0.432 0.000 1.183 87 D CA 0.039 53.548 54.000 -0.818 0.000 0.933 87 D CB 0.023 40.190 40.800 -1.055 0.000 1.038 87 D HN 0.463 nan 8.370 nan 0.000 0.513 88 L N 2.130 123.076 121.223 -0.461 0.000 2.607 88 L HA 0.189 4.697 4.340 0.281 0.000 0.228 88 L C 0.857 177.191 176.870 -0.894 0.000 1.123 88 L CA 0.091 54.489 54.840 -0.736 0.000 0.890 88 L CB -0.070 41.388 42.059 -1.001 0.000 1.103 88 L HN 0.274 nan 8.230 nan 0.000 0.468 89 F N -2.203 117.754 119.950 0.012 0.000 2.752 89 F HA 0.171 4.875 4.527 0.295 0.000 0.310 89 F C 2.356 178.145 175.800 -0.018 0.000 1.097 89 F CA -0.005 58.006 58.000 0.018 0.000 1.238 89 F CB -0.296 38.793 39.000 0.147 0.000 1.061 89 F HN -0.175 nan 8.300 nan 0.000 0.591 90 S N 0.770 116.538 115.700 0.114 0.000 2.387 90 S HA -0.206 4.433 4.470 0.281 0.000 0.230 90 S C 2.232 176.850 174.600 0.030 0.000 1.035 90 S CA 1.381 59.627 58.200 0.076 0.000 1.014 90 S CB -0.489 62.741 63.200 0.050 0.000 0.836 90 S HN 0.366 nan 8.310 nan 0.000 0.466 91 A N 0.398 123.220 122.820 0.003 0.000 2.238 91 A HA 0.308 4.797 4.320 0.281 0.000 0.208 91 A C 0.677 178.292 177.584 0.051 0.000 1.177 91 A CA 0.130 52.178 52.037 0.018 0.000 0.804 91 A CB -0.269 18.733 19.000 0.004 0.000 0.823 91 A HN 0.396 nan 8.150 nan 0.000 0.482 92 L N 0.810 122.056 121.223 0.038 0.000 2.371 92 L HA 0.276 4.785 4.340 0.281 0.000 0.272 92 L C -2.320 174.540 176.870 -0.016 0.000 1.124 92 L CA -1.977 52.890 54.840 0.046 0.000 0.816 92 L CB 0.634 42.646 42.059 -0.078 0.000 1.129 92 L HN 0.032 nan 8.230 nan 0.000 0.448 93 P HA 0.045 nan 4.420 nan 0.000 0.271 93 P C 0.579 177.847 177.300 -0.054 0.000 1.220 93 P CA -0.235 62.780 63.100 -0.142 0.000 0.768 93 P CB 0.826 32.338 31.700 -0.314 0.000 0.848 94 T N -1.229 113.285 114.554 -0.067 0.000 2.978 94 T HA -0.070 4.449 4.350 0.281 0.000 0.262 94 T C 0.815 175.490 174.700 -0.042 0.000 1.063 94 T CA 0.245 62.308 62.100 -0.061 0.000 1.140 94 T CB -0.737 68.083 68.868 -0.080 0.000 0.886 94 T HN 0.355 nan 8.240 nan 0.000 0.470 95 N N 1.056 119.731 118.700 -0.042 0.000 2.714 95 N HA -0.212 4.696 4.740 0.281 0.000 0.250 95 N C 1.090 176.649 175.510 0.082 0.000 1.117 95 N CA 0.799 53.842 53.050 -0.011 0.000 0.719 95 N CB -1.522 36.959 38.487 -0.011 0.000 1.081 95 N HN 0.731 nan 8.380 nan 0.000 0.557 96 A N 0.865 123.713 122.820 0.047 0.000 1.997 96 A HA -0.256 4.233 4.320 0.281 0.000 0.221 96 A C 1.967 179.619 177.584 0.113 0.000 1.172 96 A CA 2.097 54.185 52.037 0.085 0.000 0.645 96 A CB -0.343 18.652 19.000 -0.007 0.000 0.813 96 A HN 0.650 nan 8.150 nan 0.000 0.454 97 D N 0.368 120.786 120.400 0.031 0.000 2.182 97 D HA -0.185 4.624 4.640 0.281 0.000 0.201 97 D C 1.723 178.000 176.300 -0.039 0.000 0.986 97 D CA 1.306 55.300 54.000 -0.009 0.000 0.847 97 D CB -0.564 40.216 40.800 -0.035 0.000 0.942 97 D HN 0.533 nan 8.370 nan 0.000 0.467 98 L N -0.938 120.229 121.223 -0.093 0.000 2.362 98 L HA -0.110 4.398 4.340 0.281 0.000 0.219 98 L C 1.404 178.000 176.870 -0.456 0.000 1.134 98 L CA 0.821 55.476 54.840 -0.309 0.000 0.807 98 L CB -0.348 41.410 42.059 -0.502 0.000 0.927 98 L HN 0.027 nan 8.230 nan 0.000 0.447 99 Y N -2.028 118.253 120.300 -0.032 0.000 2.481 99 Y HA 0.165 4.881 4.550 0.277 0.000 0.247 99 Y C 2.295 178.172 175.900 -0.038 0.000 1.151 99 Y CA -0.363 57.706 58.100 -0.051 0.000 1.238 99 Y CB -0.081 38.342 38.460 -0.063 0.000 1.179 99 Y HN -0.037 nan 8.280 nan 0.000 0.524 100 R N 1.432 121.979 120.500 0.078 0.000 2.127 100 R HA -0.135 4.373 4.340 0.281 0.000 0.238 100 R C 0.497 176.824 176.300 0.045 0.000 1.134 100 R CA 1.692 57.809 56.100 0.028 0.000 0.975 100 R CB 0.062 30.346 30.300 -0.028 0.000 0.865 100 R HN 0.414 nan 8.270 nan 0.000 0.447 101 E N -0.710 119.536 120.200 0.077 0.000 2.496 101 E HA 0.094 4.612 4.350 0.281 0.000 0.200 101 E C -0.745 175.960 176.600 0.175 0.000 1.016 101 E CA -0.454 56.038 56.400 0.153 0.000 0.962 101 E CB 0.718 30.459 29.700 0.067 0.000 1.071 101 E HN 0.210 nan 8.360 nan 0.000 0.457 102 C N 2.103 121.411 119.300 0.014 0.000 2.218 102 C HA 0.138 4.766 4.460 0.281 0.000 0.353 102 C C 1.817 176.178 174.990 -1.048 0.000 1.070 102 C CA -0.465 58.208 59.018 -0.575 0.000 1.497 102 C CB -0.731 26.479 27.740 -0.882 0.000 1.951 102 C HN 0.465 nan 8.230 nan 0.000 0.493 103 K N 2.098 121.956 120.400 -0.903 0.000 2.280 103 K HA -0.162 4.326 4.320 0.281 0.000 0.202 103 K C 1.397 177.343 176.600 -1.090 0.000 1.047 103 K CA 1.636 57.241 56.287 -1.138 0.000 0.942 103 K CB -0.079 32.204 32.500 -0.361 0.000 0.739 103 K HN 0.822 nan 8.250 nan 0.000 0.457 104 F N -0.834 118.320 119.950 -1.328 0.000 2.641 104 F HA 0.047 4.741 4.527 0.279 0.000 0.298 104 F C 1.024 176.502 175.800 -0.536 0.000 1.146 104 F CA 0.301 57.481 58.000 -1.366 0.000 1.464 104 F CB -0.284 37.388 39.000 -2.214 0.000 1.101 104 F HN -0.114 nan 8.300 nan 0.000 0.585 105 L N -0.416 120.379 121.223 -0.714 0.000 2.640 105 L HA 0.193 4.702 4.340 0.281 0.000 0.230 105 L C 1.189 177.987 176.870 -0.119 0.000 1.123 105 L CA -0.249 54.427 54.840 -0.272 0.000 0.900 105 L CB -0.164 41.706 42.059 -0.315 0.000 1.146 105 L HN 0.123 nan 8.230 nan 0.000 0.484 106 S N 0.520 116.017 115.700 -0.340 0.000 2.546 106 S HA -0.031 4.608 4.470 0.281 0.000 0.290 106 S C 1.489 176.175 174.600 0.143 0.000 1.290 106 S CA 0.015 58.155 58.200 -0.100 0.000 1.069 106 S CB 0.620 63.689 63.200 -0.218 0.000 0.846 106 S HN 0.443 nan 8.310 nan 0.000 0.495 107 T N 3.622 118.206 114.554 0.050 0.000 3.194 107 T HA 0.183 4.702 4.350 0.281 0.000 0.251 107 T C 0.563 175.222 174.700 -0.069 0.000 1.132 107 T CA -0.022 61.961 62.100 -0.196 0.000 1.028 107 T CB -0.287 68.427 68.868 -0.257 0.000 0.976 107 T HN 0.509 nan 8.240 nan 0.000 0.535 108 L N 2.326 123.595 121.223 0.076 0.000 2.259 108 L HA 0.319 4.827 4.340 0.281 0.000 0.288 108 L C -1.678 175.276 176.870 0.138 0.000 1.051 108 L CA -2.487 52.403 54.840 0.084 0.000 0.824 108 L CB 2.039 44.144 42.059 0.077 0.000 1.206 108 L HN -0.028 nan 8.230 nan 0.000 0.429 109 P HA -0.207 nan 4.420 nan 0.000 0.217 109 P C 1.598 178.933 177.300 0.058 0.000 1.151 109 P CA 1.390 64.579 63.100 0.148 0.000 0.849 109 P CB 0.311 32.101 31.700 0.151 0.000 0.787 110 S N -1.578 114.156 115.700 0.057 0.000 2.419 110 S HA -0.170 4.469 4.470 0.281 0.000 0.233 110 S C 1.673 176.288 174.600 0.025 0.000 1.016 110 S CA 1.404 59.627 58.200 0.038 0.000 0.974 110 S CB -1.151 62.073 63.200 0.041 0.000 0.786 110 S HN 0.068 nan 8.310 nan 0.000 0.492 111 D N 1.583 122.001 120.400 0.030 0.000 2.123 111 D HA 0.012 4.821 4.640 0.281 0.000 0.200 111 D C 2.087 178.377 176.300 -0.018 0.000 0.976 111 D CA 0.905 54.918 54.000 0.021 0.000 0.831 111 D CB -0.479 40.334 40.800 0.022 0.000 0.974 111 D HN 0.326 nan 8.370 nan 0.000 0.469 112 V N 0.501 120.368 119.914 -0.079 0.000 2.407 112 V HA -0.181 4.108 4.120 0.281 0.000 0.248 112 V C 2.567 178.489 176.094 -0.286 0.000 1.055 112 V CA 0.897 63.072 62.300 -0.207 0.000 1.049 112 V CB -0.342 31.195 31.823 -0.477 0.000 0.662 112 V HN 0.059 nan 8.190 nan 0.000 0.455 113 V N 0.035 119.849 119.914 -0.166 0.000 2.307 113 V HA -0.259 4.029 4.120 0.281 0.000 0.245 113 V C 2.410 178.420 176.094 -0.139 0.000 1.045 113 V CA 2.120 64.341 62.300 -0.131 0.000 1.024 113 V CB -0.629 31.220 31.823 0.042 0.000 0.651 113 V HN 0.614 nan 8.190 nan 0.000 0.449 114 E N -0.984 119.187 120.200 -0.048 0.000 2.038 114 E HA -0.305 4.214 4.350 0.281 0.000 0.195 114 E C 1.931 178.515 176.600 -0.027 0.000 1.000 114 E CA 1.942 58.333 56.400 -0.015 0.000 0.803 114 E CB -0.321 29.399 29.700 0.033 0.000 0.750 114 E HN 0.757 nan 8.360 nan 0.000 0.448 115 W N 1.426 122.627 121.300 -0.165 0.000 2.333 115 W HA -0.127 4.702 4.660 0.283 0.000 0.316 115 W C 2.311 178.730 176.519 -0.167 0.000 1.215 115 W CA 2.107 59.377 57.345 -0.126 0.000 1.278 115 W CB -0.695 28.684 29.460 -0.135 0.000 1.154 115 W HN 0.032 nan 8.180 nan 0.000 0.486 116 G N -0.143 108.361 108.800 -0.494 0.000 2.432 116 G HA2 -0.267 3.861 3.960 0.281 0.000 0.219 116 G HA3 -0.267 3.861 3.960 0.281 0.000 0.219 116 G C 1.149 175.779 174.900 -0.450 0.000 1.135 116 G CA 1.297 45.834 45.100 -0.937 0.000 0.767 116 G HN 0.244 nan 8.290 nan 0.000 0.550 117 D N 0.614 120.859 120.400 -0.258 0.000 2.183 117 D HA 0.070 4.878 4.640 0.281 0.000 0.203 117 D C 2.661 178.895 176.300 -0.110 0.000 0.969 117 D CA 1.074 55.055 54.000 -0.032 0.000 0.842 117 D CB -0.065 40.737 40.800 0.004 0.000 0.957 117 D HN 0.332 nan 8.370 nan 0.000 0.484 118 A N -0.395 122.313 122.820 -0.188 0.000 2.044 118 A HA -0.039 4.449 4.320 0.281 0.000 0.213 118 A C 0.737 178.186 177.584 -0.226 0.000 1.169 118 A CA -0.128 51.809 52.037 -0.168 0.000 0.724 118 A CB -0.463 18.467 19.000 -0.117 0.000 0.840 118 A HN 0.216 nan 8.150 nan 0.000 0.463 119 Y N 0.944 120.908 120.300 -0.560 0.000 2.569 119 Y HA 0.338 5.056 4.550 0.281 0.000 0.332 119 Y C -0.381 175.300 175.900 -0.365 0.000 1.120 119 Y CA 0.137 57.881 58.100 -0.594 0.000 1.416 119 Y CB 0.518 38.226 38.460 -1.254 0.000 1.210 119 Y HN -0.055 nan 8.280 nan 0.000 0.528 120 V N 9.952 129.410 119.914 -0.760 0.000 2.334 120 V HA 0.275 4.563 4.120 0.281 0.000 0.281 120 V C -1.961 173.641 176.094 -0.819 0.000 1.016 120 V CA -1.947 60.020 62.300 -0.553 0.000 0.832 120 V CB 1.058 32.685 31.823 -0.327 0.000 0.999 120 V HN 0.735 nan 8.190 nan 0.000 0.439 121 P HA 0.337 nan 4.420 nan 0.000 0.265 121 P C -0.417 176.753 177.300 -0.216 0.000 1.193 121 P CA 0.485 63.397 63.100 -0.314 0.000 0.765 121 P CB 0.708 32.395 31.700 -0.021 0.000 0.823 122 E N 0.428 120.551 120.200 -0.128 0.000 2.275 122 E HA 0.596 5.115 4.350 0.281 0.000 0.270 122 E C 0.306 176.890 176.600 -0.027 0.000 0.882 122 E CA -0.800 55.550 56.400 -0.083 0.000 0.758 122 E CB 1.147 30.793 29.700 -0.091 0.000 1.195 122 E HN 0.499 nan 8.360 nan 0.000 0.419 123 R N 0.585 121.065 120.500 -0.034 0.000 2.633 123 R HA 0.339 4.847 4.340 0.281 0.000 0.348 123 R C 1.649 177.934 176.300 -0.025 0.000 1.100 123 R CA 1.050 57.135 56.100 -0.025 0.000 1.068 123 R CB -1.051 nan 30.300 nan 0.000 1.351 123 R HN 0.880 nan 8.270 nan 0.000 0.575 124 T N -1.204 113.337 114.554 -0.022 0.000 2.643 124 T HA -0.148 4.370 4.350 0.281 0.000 0.256 124 T C 1.168 175.861 174.700 -0.011 0.000 1.061 124 T CA 0.928 63.017 62.100 -0.019 0.000 1.163 124 T CB -0.121 68.735 68.868 -0.020 0.000 0.865 124 T HN 0.452 nan 8.240 nan 0.000 0.407 125 Q N 2.461 122.260 119.800 -0.002 0.000 3.184 125 Q HA 0.450 4.959 4.340 0.281 0.000 0.288 125 Q C -0.521 175.479 176.000 0.002 0.000 1.412 125 Q CA 0.123 55.928 55.803 0.003 0.000 0.991 125 Q CB -0.756 27.991 28.738 0.014 0.000 1.688 125 Q HN 0.667 nan 8.270 nan 0.000 0.554 126 I N 0.766 121.328 120.570 -0.013 0.000 2.569 126 I HA 0.344 4.682 4.170 0.281 0.000 0.290 126 I C -0.939 175.152 176.117 -0.043 0.000 1.088 126 I CA -0.774 60.509 61.300 -0.029 0.000 1.047 126 I CB 2.289 40.263 38.000 -0.044 0.000 1.237 126 I HN 0.046 nan 8.210 nan 0.000 0.421 127 D N 6.313 126.683 120.400 -0.050 0.000 2.318 127 D HA 0.227 5.035 4.640 0.281 0.000 0.233 127 D C 0.301 176.562 176.300 -0.064 0.000 1.348 127 D CA -0.472 53.493 54.000 -0.059 0.000 0.983 127 D CB 1.082 41.857 40.800 -0.042 0.000 1.416 127 D HN 0.571 nan 8.370 nan 0.000 0.558 128 I N -0.009 120.493 120.570 -0.113 0.000 3.334 128 I HA 0.175 4.513 4.170 0.281 0.000 0.282 128 I C 0.734 176.855 176.117 0.007 0.000 1.313 128 I CA 0.290 61.536 61.300 -0.091 0.000 1.396 128 I CB 0.039 37.834 38.000 -0.341 0.000 1.054 128 I HN 0.041 nan 8.210 nan 0.000 0.495 129 R N 1.413 121.872 120.500 -0.067 0.000 2.690 129 R HA 0.498 5.007 4.340 0.281 0.000 0.419 129 R C 0.244 176.403 176.300 -0.235 0.000 1.090 129 R CA -0.247 55.800 56.100 -0.088 0.000 1.064 129 R CB 0.968 31.229 30.300 -0.064 0.000 1.391 129 R HN 0.367 nan 8.270 nan 0.000 0.586 130 A N 0.859 123.581 122.820 -0.163 0.000 2.425 130 A HA 0.187 4.675 4.320 0.281 0.000 0.242 130 A C -0.298 177.126 177.584 -0.267 0.000 1.077 130 A CA 0.222 52.147 52.037 -0.188 0.000 0.781 130 A CB 0.276 19.240 19.000 -0.060 0.000 1.020 130 A HN 0.270 nan 8.150 nan 0.000 0.494 131 H N -0.371 118.723 119.070 0.039 0.000 2.651 131 H HA 0.611 5.333 4.556 0.277 0.000 0.353 131 H C 0.740 176.059 175.328 -0.015 0.000 1.178 131 H CA 0.126 56.185 56.048 0.018 0.000 1.224 131 H CB 1.606 31.416 29.762 0.079 0.000 1.702 131 H HN 0.881 nan 8.280 nan 0.000 0.550 132 G N -0.589 108.260 108.800 0.081 0.000 2.613 132 G HA2 0.200 4.328 3.960 0.281 0.000 0.303 132 G HA3 0.200 4.328 3.960 0.281 0.000 0.303 132 G C -0.081 174.862 174.900 0.072 0.000 1.312 132 G CA -0.546 44.562 45.100 0.015 0.000 1.036 132 G HN 0.685 nan 8.290 nan 0.000 0.513 133 D N -1.373 119.063 120.400 0.061 0.000 2.424 133 D HA 0.069 4.878 4.640 0.281 0.000 0.220 133 D C 0.461 176.828 176.300 0.112 0.000 1.150 133 D CA -0.360 53.695 54.000 0.092 0.000 0.831 133 D CB 0.173 41.016 40.800 0.071 0.000 0.981 133 D HN 0.109 nan 8.370 nan 0.000 0.500 134 V N 1.217 121.204 119.914 0.122 0.000 2.530 134 V HA 0.488 4.777 4.120 0.281 0.000 0.282 134 V C 0.922 177.211 176.094 0.325 0.000 1.048 134 V CA -0.893 61.510 62.300 0.172 0.000 0.997 134 V CB 0.831 32.736 31.823 0.136 0.000 0.987 134 V HN 0.411 nan 8.190 nan 0.000 0.477 135 A N 5.294 128.250 122.820 0.228 0.000 2.477 135 A HA 0.316 4.805 4.320 0.281 0.000 0.246 135 A C -0.276 177.353 177.584 0.075 0.000 1.078 135 A CA -0.145 52.003 52.037 0.185 0.000 0.770 135 A CB -0.219 18.846 19.000 0.108 0.000 1.011 135 A HN 0.661 nan 8.150 nan 0.000 0.494 136 F N 5.811 125.535 119.950 -0.376 0.000 2.533 136 F HA 0.315 5.023 4.527 0.300 0.000 0.378 136 F C -1.487 174.043 175.800 -0.450 0.000 1.070 136 F CA -2.369 54.968 58.000 -1.104 0.000 1.172 136 F CB 0.266 38.768 39.000 -0.830 0.000 1.085 136 F HN 0.416 nan 8.300 nan 0.000 0.552 137 P HA 0.147 nan 4.420 nan 0.000 0.271 137 P C -0.862 176.630 177.300 0.321 0.000 1.218 137 P CA -0.265 62.916 63.100 0.136 0.000 0.780 137 P CB 0.810 32.492 31.700 -0.030 0.000 0.901 138 T N -0.194 114.523 114.554 0.270 0.000 2.895 138 T HA 0.466 4.984 4.350 0.281 0.000 0.283 138 T C 0.538 175.398 174.700 0.268 0.000 1.014 138 T CA -1.019 61.213 62.100 0.220 0.000 1.037 138 T CB 0.592 69.504 68.868 0.073 0.000 1.006 138 T HN 0.191 nan 8.240 nan 0.000 0.468 139 L N 4.021 125.298 121.223 0.090 0.000 2.540 139 L HA 0.210 4.718 4.340 0.281 0.000 0.276 139 L C -1.351 175.475 176.870 -0.074 0.000 1.212 139 L CA -1.415 53.318 54.840 -0.179 0.000 0.893 139 L CB -0.103 41.848 42.059 -0.180 0.000 1.138 139 L HN 0.563 nan 8.230 nan 0.000 0.491 140 P HA -0.041 nan 4.420 nan 0.000 0.268 140 P C 0.130 177.386 177.300 -0.074 0.000 1.208 140 P CA -0.177 62.909 63.100 -0.024 0.000 0.777 140 P CB 0.927 32.630 31.700 0.005 0.000 0.875 141 A N 2.723 125.513 122.820 -0.050 0.000 2.019 141 A HA -0.007 4.481 4.320 0.281 0.000 0.219 141 A C 1.180 178.703 177.584 -0.102 0.000 1.164 141 A CA 1.816 53.811 52.037 -0.069 0.000 0.644 141 A CB -0.953 18.019 19.000 -0.047 0.000 0.805 141 A HN 0.762 nan 8.150 nan 0.000 0.449 142 T N -5.648 108.844 114.554 -0.104 0.000 2.883 142 T HA 0.542 5.061 4.350 0.281 0.000 0.296 142 T C 0.450 175.052 174.700 -0.163 0.000 1.117 142 T CA -0.690 61.324 62.100 -0.143 0.000 1.006 142 T CB 1.361 70.156 68.868 -0.121 0.000 1.191 142 T HN 0.185 nan 8.240 nan 0.000 0.508 143 R N 0.427 120.778 120.500 -0.247 0.000 2.159 143 R HA -0.072 4.437 4.340 0.281 0.000 0.237 143 R C 1.446 177.690 176.300 -0.093 0.000 1.131 143 R CA 1.729 57.666 56.100 -0.272 0.000 0.982 143 R CB -0.389 29.488 30.300 -0.705 0.000 0.868 143 R HN 0.663 nan 8.270 nan 0.000 0.453 144 D N -0.079 120.264 120.400 -0.096 0.000 2.221 144 D HA -0.115 4.693 4.640 0.281 0.000 0.204 144 D C 1.676 178.017 176.300 0.069 0.000 0.982 144 D CA 1.513 55.513 54.000 0.000 0.000 0.857 144 D CB -0.162 40.625 40.800 -0.020 0.000 0.934 144 D HN 0.448 nan 8.370 nan 0.000 0.475 145 G N 0.322 109.157 108.800 0.059 0.000 3.088 145 G HA2 0.048 4.176 3.960 0.281 0.000 0.212 145 G HA3 0.048 4.176 3.960 0.281 0.000 0.212 145 G C 1.650 176.676 174.900 0.211 0.000 1.173 145 G CA -0.287 44.883 45.100 0.118 0.000 0.779 145 G HN 0.192 nan 8.290 nan 0.000 0.540 146 L N 0.454 121.809 121.223 0.220 0.000 2.131 146 L HA -0.007 4.502 4.340 0.281 0.000 0.210 146 L C 2.990 180.180 176.870 0.534 0.000 1.092 146 L CA 1.107 56.167 54.840 0.365 0.000 0.759 146 L CB -0.238 41.972 42.059 0.252 0.000 0.903 146 L HN 0.334 nan 8.230 nan 0.000 0.435 147 G N -0.025 108.988 108.800 0.355 0.000 2.404 147 G HA2 -0.184 3.945 3.960 0.281 0.000 0.215 147 G HA3 -0.184 3.945 3.960 0.281 0.000 0.215 147 G C 1.587 176.662 174.900 0.293 0.000 1.174 147 G CA 0.350 45.630 45.100 0.301 0.000 0.780 147 G HN 0.228 nan 8.290 nan 0.000 0.537 148 L N -0.930 120.445 121.223 0.253 0.000 2.083 148 L HA -0.058 4.451 4.340 0.281 0.000 0.209 148 L C 2.553 179.573 176.870 0.249 0.000 1.083 148 L CA 1.142 56.109 54.840 0.211 0.000 0.752 148 L CB -0.507 41.655 42.059 0.172 0.000 0.899 148 L HN 0.288 nan 8.230 nan 0.000 0.433 149 Y N -0.334 120.100 120.300 0.222 0.000 2.114 149 Y HA -0.379 4.345 4.550 0.291 0.000 0.284 149 Y C 2.707 178.719 175.900 0.186 0.000 1.143 149 Y CA 1.775 60.014 58.100 0.232 0.000 1.135 149 Y CB -0.575 38.081 38.460 0.326 0.000 0.980 149 Y HN 0.103 nan 8.280 nan 0.000 0.499 150 Y N 1.111 121.502 120.300 0.151 0.000 2.151 150 Y HA -0.309 4.448 4.550 0.346 0.000 0.284 150 Y C 2.516 178.309 175.900 -0.178 0.000 1.166 150 Y CA 2.393 60.344 58.100 -0.248 0.000 1.163 150 Y CB -0.477 37.790 38.460 -0.322 0.000 0.974 150 Y HN 0.356 nan 8.280 nan 0.000 0.511 151 E N -0.513 119.770 120.200 0.139 0.000 2.047 151 E HA -0.171 4.347 4.350 0.281 0.000 0.191 151 E C 2.313 178.894 176.600 -0.032 0.000 0.987 151 E CA 0.928 57.378 56.400 0.082 0.000 0.799 151 E CB -0.306 29.475 29.700 0.134 0.000 0.752 151 E HN 0.539 nan 8.360 nan 0.000 0.449 152 A N 0.840 123.636 122.820 -0.040 0.000 1.930 152 A HA -0.148 4.341 4.320 0.281 0.000 0.217 152 A C 2.068 179.573 177.584 -0.133 0.000 1.175 152 A CA 0.957 52.958 52.037 -0.059 0.000 0.627 152 A CB -0.473 18.515 19.000 -0.020 0.000 0.815 152 A HN 0.339 nan 8.150 nan 0.000 0.443 153 L N -0.178 120.869 121.223 -0.293 0.000 2.093 153 L HA -0.043 4.466 4.340 0.281 0.000 0.208 153 L C 2.448 179.259 176.870 -0.098 0.000 1.085 153 L CA 2.369 57.048 54.840 -0.267 0.000 0.755 153 L CB -0.629 41.129 42.059 -0.501 0.000 0.904 153 L HN 0.279 nan 8.230 nan 0.000 0.435 154 S N -0.513 115.063 115.700 -0.207 0.000 2.368 154 S HA -0.163 4.476 4.470 0.281 0.000 0.224 154 S C 2.064 176.327 174.600 -0.562 0.000 1.029 154 S CA 1.200 59.201 58.200 -0.332 0.000 0.988 154 S CB -0.360 62.665 63.200 -0.291 0.000 0.838 154 S HN 0.453 nan 8.310 nan 0.000 0.462 155 R N 0.073 120.407 120.500 -0.277 0.000 2.096 155 R HA -0.130 4.379 4.340 0.281 0.000 0.235 155 R C 2.122 178.344 176.300 -0.130 0.000 1.127 155 R CA 1.405 57.409 56.100 -0.160 0.000 0.968 155 R CB -0.421 29.865 30.300 -0.022 0.000 0.861 155 R HN 0.432 nan 8.270 nan 0.000 0.440 156 F N 0.811 120.624 119.950 -0.229 0.000 2.069 156 F HA -0.250 4.434 4.527 0.262 0.000 0.298 156 F C 1.948 177.608 175.800 -0.233 0.000 1.113 156 F CA 1.641 59.517 58.000 -0.206 0.000 1.214 156 F CB -0.815 38.028 39.000 -0.262 0.000 0.978 156 F HN 0.053 nan 8.300 nan 0.000 0.474 157 F N 1.084 120.715 119.950 -0.531 0.000 2.120 157 F HA -0.260 4.512 4.527 0.408 0.000 0.300 157 F C 2.474 177.972 175.800 -0.504 0.000 1.095 157 F CA 2.449 59.991 58.000 -0.763 0.000 1.249 157 F CB -1.306 36.846 39.000 -1.414 0.000 0.995 157 F HN 0.206 nan 8.300 nan 0.000 0.480 158 H N -0.771 117.929 119.070 -0.617 0.000 2.357 158 H HA -0.017 4.691 4.556 0.253 0.000 0.301 158 H C 2.389 177.452 175.328 -0.442 0.000 1.082 158 H CA 0.669 56.366 56.048 -0.584 0.000 1.342 158 H CB -0.295 29.272 29.762 -0.325 0.000 1.389 158 H HN 0.373 nan 8.280 nan 0.000 0.511 159 A N 1.318 123.993 122.820 -0.242 0.000 1.877 159 A HA -0.185 4.304 4.320 0.281 0.000 0.216 159 A C 2.169 179.580 177.584 -0.288 0.000 1.186 159 A CA 1.520 53.424 52.037 -0.221 0.000 0.620 159 A CB -0.161 18.731 19.000 -0.180 0.000 0.822 159 A HN 0.312 nan 8.150 nan 0.000 0.443 160 E N -0.484 119.444 120.200 -0.454 0.000 2.051 160 E HA -0.187 4.332 4.350 0.281 0.000 0.192 160 E C 2.016 178.446 176.600 -0.284 0.000 0.991 160 E CA 1.258 57.432 56.400 -0.377 0.000 0.799 160 E CB -0.572 28.832 29.700 -0.493 0.000 0.748 160 E HN 0.502 nan 8.360 nan 0.000 0.449 161 L N 1.528 122.508 121.223 -0.405 0.000 1.989 161 L HA -0.184 4.324 4.340 0.281 0.000 0.211 161 L C 2.371 179.089 176.870 -0.253 0.000 1.071 161 L CA 1.807 56.418 54.840 -0.383 0.000 0.749 161 L CB -0.324 41.378 42.059 -0.595 0.000 0.890 161 L HN -0.044 nan 8.230 nan 0.000 0.431 162 R N -0.716 119.649 120.500 -0.226 0.000 2.091 162 R HA -0.142 4.367 4.340 0.281 0.000 0.238 162 R C 2.213 178.449 176.300 -0.106 0.000 1.136 162 R CA 1.324 57.334 56.100 -0.150 0.000 0.959 162 R CB -0.673 29.547 30.300 -0.133 0.000 0.856 162 R HN 0.554 nan 8.270 nan 0.000 0.437 163 A N 0.909 123.666 122.820 -0.105 0.000 1.898 163 A HA -0.163 4.325 4.320 0.281 0.000 0.216 163 A C 2.126 179.690 177.584 -0.033 0.000 1.181 163 A CA 1.240 53.240 52.037 -0.061 0.000 0.620 163 A CB -0.370 18.598 19.000 -0.054 0.000 0.819 163 A HN 0.195 nan 8.150 nan 0.000 0.442 164 R N -0.638 119.834 120.500 -0.048 0.000 2.153 164 R HA -0.065 4.444 4.340 0.281 0.000 0.218 164 R C 2.060 178.416 176.300 0.092 0.000 1.072 164 R CA 1.278 57.388 56.100 0.016 0.000 0.990 164 R CB -0.138 30.147 30.300 -0.025 0.000 0.889 164 R HN 0.705 nan 8.270 nan 0.000 0.452 165 E N 0.558 120.757 120.200 -0.002 0.000 2.150 165 E HA -0.186 4.332 4.350 0.281 0.000 0.193 165 E C 1.314 177.999 176.600 0.140 0.000 0.985 165 E CA 1.177 57.619 56.400 0.070 0.000 0.814 165 E CB 0.192 29.883 29.700 -0.015 0.000 0.752 165 E HN 0.385 nan 8.360 nan 0.000 0.466 166 E N -0.234 119.997 120.200 0.050 0.000 2.153 166 E HA -0.142 4.376 4.350 0.281 0.000 0.194 166 E C 2.076 178.729 176.600 0.089 0.000 0.988 166 E CA 1.095 57.513 56.400 0.030 0.000 0.811 166 E CB 0.054 29.753 29.700 -0.002 0.000 0.746 166 E HN 0.137 nan 8.360 nan 0.000 0.466 167 S N -0.030 115.742 115.700 0.119 0.000 2.395 167 S HA -0.082 4.556 4.470 0.281 0.000 0.225 167 S C 1.615 176.272 174.600 0.096 0.000 1.027 167 S CA 0.577 58.828 58.200 0.086 0.000 0.965 167 S CB -0.176 63.051 63.200 0.044 0.000 0.812 167 S HN 0.287 nan 8.310 nan 0.000 0.482 168 Y N 1.853 122.177 120.300 0.041 0.000 2.274 168 Y HA -0.005 4.721 4.550 0.293 0.000 0.290 168 Y C 2.500 178.469 175.900 0.116 0.000 1.145 168 Y CA 0.967 59.090 58.100 0.037 0.000 1.203 168 Y CB -0.235 38.267 38.460 0.069 0.000 0.984 168 Y HN 0.118 nan 8.280 nan 0.000 0.533 169 R N -0.426 120.290 120.500 0.360 0.000 2.081 169 R HA -0.146 4.363 4.340 0.281 0.000 0.235 169 R C 1.951 178.402 176.300 0.252 0.000 1.131 169 R CA 1.956 58.287 56.100 0.385 0.000 0.960 169 R CB -0.366 30.037 30.300 0.172 0.000 0.856 169 R HN 0.207 nan 8.270 nan 0.000 0.436 170 T N 0.409 115.059 114.554 0.161 0.000 2.746 170 T HA -0.097 4.422 4.350 0.281 0.000 0.267 170 T C 1.821 176.568 174.700 0.078 0.000 1.039 170 T CA 1.425 63.601 62.100 0.125 0.000 1.142 170 T CB -0.133 68.794 68.868 0.099 0.000 0.866 170 T HN 0.040 nan 8.240 nan 0.000 0.444 171 V N 1.522 121.457 119.914 0.036 0.000 2.343 171 V HA -0.119 4.169 4.120 0.281 0.000 0.247 171 V C 2.393 178.543 176.094 0.094 0.000 1.051 171 V CA 1.272 63.590 62.300 0.030 0.000 1.036 171 V CB -0.683 31.053 31.823 -0.145 0.000 0.654 171 V HN 0.321 nan 8.190 nan 0.000 0.451 172 L N 0.915 122.156 121.223 0.029 0.000 2.046 172 L HA -0.089 4.419 4.340 0.281 0.000 0.208 172 L C 2.470 179.230 176.870 -0.183 0.000 1.077 172 L CA 2.336 57.181 54.840 0.008 0.000 0.747 172 L CB -0.993 41.150 42.059 0.140 0.000 0.896 172 L HN 0.227 nan 8.230 nan 0.000 0.432 173 A N -0.468 122.085 122.820 -0.446 0.000 1.908 173 A HA -0.232 4.257 4.320 0.281 0.000 0.218 173 A C 2.087 179.465 177.584 -0.343 0.000 1.181 173 A CA 1.930 53.357 52.037 -1.017 0.000 0.627 173 A CB -0.774 17.794 19.000 -0.721 0.000 0.818 173 A HN 0.605 nan 8.150 nan 0.000 0.445 174 N N -0.904 117.780 118.700 -0.027 0.000 2.142 174 N HA -0.087 4.822 4.740 0.281 0.000 0.186 174 N C 1.361 176.840 175.510 -0.052 0.000 1.023 174 N CA 1.290 54.384 53.050 0.073 0.000 0.852 174 N CB -0.572 37.944 38.487 0.048 0.000 0.998 174 N HN 0.498 nan 8.380 nan 0.000 0.424 175 F N 0.921 120.841 119.950 -0.050 0.000 2.146 175 F HA -0.097 4.601 4.527 0.284 0.000 0.298 175 F C 2.482 178.288 175.800 0.011 0.000 1.096 175 F CA 0.627 58.608 58.000 -0.032 0.000 1.275 175 F CB -0.480 38.477 39.000 -0.072 0.000 1.008 175 F HN 0.041 nan 8.300 nan 0.000 0.480 176 C N -1.222 118.141 119.300 0.105 0.000 2.425 176 C HA -0.165 4.463 4.460 0.281 0.000 0.277 176 C C 3.182 178.422 174.990 0.417 0.000 1.280 176 C CA 1.457 60.566 59.018 0.151 0.000 1.744 176 C CB -1.201 26.498 27.740 -0.068 0.000 1.989 176 C HN 0.552 nan 8.230 nan 0.000 0.491 177 S N 0.752 116.672 115.700 0.367 0.000 2.355 177 S HA -0.096 4.542 4.470 0.281 0.000 0.222 177 S C 2.040 176.787 174.600 0.245 0.000 1.031 177 S CA 1.637 60.038 58.200 0.334 0.000 0.993 177 S CB -0.310 63.040 63.200 0.249 0.000 0.859 177 S HN 0.596 nan 8.310 nan 0.000 0.453 178 A N 1.120 124.001 122.820 0.102 0.000 1.969 178 A HA 0.088 4.577 4.320 0.281 0.000 0.218 178 A C 2.122 179.782 177.584 0.127 0.000 1.169 178 A CA 1.435 53.494 52.037 0.037 0.000 0.635 178 A CB -0.750 18.164 19.000 -0.142 0.000 0.810 178 A HN 0.565 nan 8.150 nan 0.000 0.445 179 L N -1.458 119.877 121.223 0.187 0.000 2.005 179 L HA -0.124 4.384 4.340 0.281 0.000 0.207 179 L C 2.295 179.368 176.870 0.337 0.000 1.072 179 L CA 2.449 57.434 54.840 0.242 0.000 0.744 179 L CB -1.102 41.078 42.059 0.201 0.000 0.895 179 L HN 0.518 nan 8.230 nan 0.000 0.433 180 Y N 0.652 121.146 120.300 0.324 0.000 2.114 180 Y HA -0.308 4.411 4.550 0.281 0.000 0.282 180 Y C 2.669 178.645 175.900 0.125 0.000 1.165 180 Y CA 2.187 60.429 58.100 0.237 0.000 1.148 180 Y CB -0.284 38.312 38.460 0.228 0.000 0.972 180 Y HN 0.189 nan 8.280 nan 0.000 0.504 181 R N -1.503 118.981 120.500 -0.027 0.000 2.096 181 R HA -0.210 4.298 4.340 0.281 0.000 0.235 181 R C 2.177 178.412 176.300 -0.108 0.000 1.127 181 R CA 1.670 57.687 56.100 -0.139 0.000 0.968 181 R CB -0.860 29.444 30.300 0.007 0.000 0.861 181 R HN 0.513 nan 8.270 nan 0.000 0.440 182 Y N 1.546 121.798 120.300 -0.081 0.000 2.181 182 Y HA -0.162 4.557 4.550 0.281 0.000 0.288 182 Y C 1.873 177.724 175.900 -0.082 0.000 1.146 182 Y CA 1.388 59.453 58.100 -0.059 0.000 1.164 182 Y CB -0.207 38.244 38.460 -0.014 0.000 0.982 182 Y HN -0.063 nan 8.280 nan 0.000 0.515 183 L N -0.049 121.120 121.223 -0.090 0.000 2.046 183 L HA -0.234 4.275 4.340 0.281 0.000 0.208 183 L C 2.758 179.455 176.870 -0.288 0.000 1.077 183 L CA 1.846 56.591 54.840 -0.158 0.000 0.747 183 L CB -0.572 41.484 42.059 -0.006 0.000 0.896 183 L HN 0.152 nan 8.230 nan 0.000 0.432 184 R N 0.208 120.466 120.500 -0.404 0.000 2.096 184 R HA -0.162 4.346 4.340 0.281 0.000 0.235 184 R C 2.308 178.440 176.300 -0.279 0.000 1.127 184 R CA 1.368 57.235 56.100 -0.389 0.000 0.968 184 R CB -0.189 29.778 30.300 -0.556 0.000 0.861 184 R HN 0.345 nan 8.270 nan 0.000 0.440 185 A N -0.031 122.612 122.820 -0.295 0.000 1.930 185 A HA -0.094 4.395 4.320 0.281 0.000 0.217 185 A C 2.128 179.548 177.584 -0.273 0.000 1.175 185 A CA 1.716 53.602 52.037 -0.252 0.000 0.627 185 A CB -0.368 18.490 19.000 -0.236 0.000 0.815 185 A HN 0.425 nan 8.150 nan 0.000 0.443 186 S N -0.346 115.116 115.700 -0.396 0.000 2.368 186 S HA -0.118 4.521 4.470 0.281 0.000 0.225 186 S C 1.832 176.334 174.600 -0.163 0.000 1.030 186 S CA 1.333 59.343 58.200 -0.317 0.000 0.999 186 S CB -0.483 62.485 63.200 -0.387 0.000 0.844 186 S HN 0.308 nan 8.310 nan 0.000 0.459 187 V N 1.880 121.704 119.914 -0.150 0.000 2.427 187 V HA -0.135 4.154 4.120 0.281 0.000 0.248 187 V C 2.548 178.615 176.094 -0.046 0.000 1.051 187 V CA 1.576 63.829 62.300 -0.079 0.000 1.048 187 V CB -0.530 31.239 31.823 -0.089 0.000 0.666 187 V HN 0.362 nan 8.190 nan 0.000 0.456 188 R N -0.568 119.880 120.500 -0.085 0.000 2.081 188 R HA -0.207 4.302 4.340 0.281 0.000 0.235 188 R C 2.425 178.730 176.300 0.008 0.000 1.131 188 R CA 1.791 57.858 56.100 -0.055 0.000 0.960 188 R CB -0.285 29.963 30.300 -0.088 0.000 0.856 188 R HN 0.594 nan 8.270 nan 0.000 0.436 189 Q N 0.763 120.547 119.800 -0.027 0.000 2.119 189 Q HA -0.129 4.380 4.340 0.281 0.000 0.201 189 Q C 2.035 178.045 176.000 0.018 0.000 0.972 189 Q CA 1.119 56.916 55.803 -0.010 0.000 0.847 189 Q CB 0.074 28.786 28.738 -0.043 0.000 0.903 189 Q HN 0.359 nan 8.270 nan 0.000 0.433 190 L N -0.119 121.115 121.223 0.018 0.000 2.093 190 L HA -0.190 4.319 4.340 0.281 0.000 0.208 190 L C 2.769 179.679 176.870 0.066 0.000 1.085 190 L CA 1.194 56.052 54.840 0.031 0.000 0.755 190 L CB -0.738 41.335 42.059 0.023 0.000 0.904 190 L HN 0.436 nan 8.230 nan 0.000 0.435 191 H N 0.862 119.927 119.070 -0.007 0.000 2.387 191 H HA -0.129 4.596 4.556 0.281 0.000 0.299 191 H C 2.386 177.742 175.328 0.048 0.000 1.090 191 H CA 1.574 57.628 56.048 0.011 0.000 1.332 191 H CB 0.275 30.029 29.762 -0.014 0.000 1.386 191 H HN 0.269 nan 8.280 nan 0.000 0.516 192 R N 0.278 120.850 120.500 0.120 0.000 2.070 192 R HA -0.148 4.361 4.340 0.281 0.000 0.233 192 R C 2.659 178.997 176.300 0.064 0.000 1.137 192 R CA 1.740 57.902 56.100 0.104 0.000 0.945 192 R CB -0.272 30.076 30.300 0.079 0.000 0.845 192 R HN 0.524 nan 8.270 nan 0.000 0.430 193 Q N 0.131 119.946 119.800 0.026 0.000 2.096 193 Q HA -0.145 4.364 4.340 0.281 0.000 0.204 193 Q C 2.225 178.207 176.000 -0.030 0.000 0.982 193 Q CA 1.682 57.483 55.803 -0.003 0.000 0.850 193 Q CB -0.217 28.519 28.738 -0.003 0.000 0.901 193 Q HN 0.368 nan 8.270 nan 0.000 0.422 194 A N 1.296 124.096 122.820 -0.034 0.000 1.845 194 A HA -0.255 4.234 4.320 0.281 0.000 0.215 194 A C 2.019 179.553 177.584 -0.084 0.000 1.195 194 A CA 1.754 53.757 52.037 -0.058 0.000 0.616 194 A CB -1.170 17.793 19.000 -0.061 0.000 0.832 194 A HN 0.578 nan 8.150 nan 0.000 0.443 195 H N -0.726 118.228 119.070 -0.194 0.000 2.422 195 H HA -0.122 4.603 4.556 0.281 0.000 0.298 195 H C 1.902 177.171 175.328 -0.097 0.000 1.098 195 H CA 1.868 57.807 56.048 -0.181 0.000 1.315 195 H CB -0.287 29.321 29.762 -0.257 0.000 1.382 195 H HN 0.480 nan 8.280 nan 0.000 0.523 196 M N 0.742 120.150 119.600 -0.321 0.000 2.279 196 M HA -0.101 4.547 4.480 0.281 0.000 0.264 196 M C 1.112 177.273 176.300 -0.232 0.000 1.062 196 M CA 1.387 56.506 55.300 -0.301 0.000 1.099 196 M CB 0.042 32.580 32.600 -0.103 0.000 1.394 196 M HN 0.205 nan 8.290 nan 0.000 0.426 197 R N -0.398 119.999 120.500 -0.172 0.000 2.586 197 R HA 0.228 4.737 4.340 0.281 0.000 0.306 197 R C 1.000 177.229 176.300 -0.118 0.000 1.079 197 R CA 0.414 56.443 56.100 -0.118 0.000 1.083 197 R CB -0.026 30.229 30.300 -0.074 0.000 1.306 197 R HN 0.598 nan 8.270 nan 0.000 0.567 198 G N 0.285 108.982 108.800 -0.172 0.000 2.245 198 G HA2 -0.418 3.710 3.960 0.281 0.000 0.264 198 G HA3 -0.418 3.710 3.960 0.281 0.000 0.264 198 G C 0.518 175.374 174.900 -0.074 0.000 0.985 198 G CA 0.548 45.575 45.100 -0.122 0.000 0.625 198 G HN 0.576 nan 8.290 nan 0.000 0.536 199 R N 0.172 120.629 120.500 -0.072 0.000 2.391 199 R HA 0.634 5.143 4.340 0.281 0.000 0.310 199 R C 0.039 176.310 176.300 -0.048 0.000 1.174 199 R CA 1.166 57.240 56.100 -0.044 0.000 1.118 199 R CB -0.787 29.490 30.300 -0.038 0.000 1.134 199 R HN 1.430 nan 8.270 nan 0.000 0.524 200 D N 1.001 121.388 120.400 -0.021 0.000 2.396 200 D HA 0.571 5.380 4.640 0.281 0.000 0.225 200 D C 0.573 176.862 176.300 -0.017 0.000 1.121 200 D CA 0.295 54.268 54.000 -0.046 0.000 0.853 200 D CB 0.663 41.487 40.800 0.040 0.000 1.043 200 D HN 1.067 nan 8.370 nan 0.000 0.500 201 R N 1.164 121.646 120.500 -0.030 0.000 2.608 201 R HA 0.694 5.203 4.340 0.281 0.000 0.255 201 R C -0.101 176.326 176.300 0.212 0.000 1.086 201 R CA -0.386 55.763 56.100 0.083 0.000 1.125 201 R CB 0.304 30.652 30.300 0.081 0.000 1.193 201 R HN 0.661 nan 8.270 nan 0.000 0.553 202 D N 0.322 120.807 120.400 0.141 0.000 2.339 202 D HA 0.117 4.926 4.640 0.281 0.000 0.241 202 D C 1.165 177.505 176.300 0.067 0.000 1.183 202 D CA -0.443 53.621 54.000 0.106 0.000 0.859 202 D CB 0.955 41.788 40.800 0.055 0.000 1.067 202 D HN 0.413 nan 8.370 nan 0.000 0.484 203 L N 4.831 126.020 121.223 -0.057 0.000 1.990 203 L HA 0.003 4.512 4.340 0.281 0.000 0.213 203 L C 2.146 178.965 176.870 -0.084 0.000 1.072 203 L CA 2.534 57.254 54.840 -0.200 0.000 0.755 203 L CB -1.003 40.766 42.059 -0.483 0.000 0.889 203 L HN 0.650 nan 8.230 nan 0.000 0.432 204 G N -1.405 107.358 108.800 -0.061 0.000 2.469 204 G HA2 -0.360 3.768 3.960 0.281 0.000 0.219 204 G HA3 -0.360 3.768 3.960 0.281 0.000 0.219 204 G C 1.521 176.425 174.900 0.006 0.000 1.150 204 G CA 0.936 46.023 45.100 -0.021 0.000 0.763 204 G HN 0.573 nan 8.290 nan 0.000 0.561 205 E N -0.259 119.950 120.200 0.015 0.000 2.047 205 E HA -0.092 4.426 4.350 0.281 0.000 0.191 205 E C 2.630 179.250 176.600 0.032 0.000 0.987 205 E CA 0.810 57.227 56.400 0.029 0.000 0.799 205 E CB -0.174 29.546 29.700 0.034 0.000 0.752 205 E HN 0.472 nan 8.360 nan 0.000 0.449 206 M N 0.238 119.856 119.600 0.031 0.000 2.082 206 M HA -0.201 4.447 4.480 0.281 0.000 0.258 206 M C 2.453 178.764 176.300 0.019 0.000 1.069 206 M CA 1.111 56.430 55.300 0.031 0.000 1.102 206 M CB -0.349 32.276 32.600 0.040 0.000 1.336 206 M HN 0.224 nan 8.290 nan 0.000 0.404 207 L N 0.437 121.661 121.223 0.002 0.000 2.012 207 L HA -0.181 4.328 4.340 0.281 0.000 0.210 207 L C 2.411 179.304 176.870 0.039 0.000 1.073 207 L CA 1.964 56.805 54.840 0.001 0.000 0.748 207 L CB -0.525 41.531 42.059 -0.005 0.000 0.891 207 L HN 0.128 nan 8.230 nan 0.000 0.431 208 R N -0.857 119.672 120.500 0.048 0.000 2.120 208 R HA -0.073 4.436 4.340 0.281 0.000 0.234 208 R C 2.225 178.571 176.300 0.077 0.000 1.123 208 R CA 1.163 57.302 56.100 0.065 0.000 0.975 208 R CB -0.483 29.852 30.300 0.058 0.000 0.866 208 R HN 0.557 nan 8.270 nan 0.000 0.446 209 A N 0.293 123.151 122.820 0.064 0.000 1.897 209 A HA -0.137 4.352 4.320 0.281 0.000 0.215 209 A C 2.185 179.819 177.584 0.083 0.000 1.181 209 A CA 1.784 53.864 52.037 0.072 0.000 0.620 209 A CB -0.809 18.225 19.000 0.056 0.000 0.821 209 A HN 0.471 nan 8.150 nan 0.000 0.443 210 T N -1.641 112.954 114.554 0.068 0.000 2.915 210 T HA -0.019 4.500 4.350 0.281 0.000 0.269 210 T C 1.790 176.555 174.700 0.108 0.000 1.071 210 T CA 1.313 63.458 62.100 0.075 0.000 1.132 210 T CB -0.532 68.362 68.868 0.044 0.000 0.878 210 T HN 0.339 nan 8.240 nan 0.000 0.479 211 I N 1.646 122.278 120.570 0.102 0.000 2.202 211 I HA -0.067 4.272 4.170 0.281 0.000 0.242 211 I C 3.212 179.452 176.117 0.204 0.000 1.091 211 I CA 1.146 62.503 61.300 0.095 0.000 1.368 211 I CB -0.625 37.371 38.000 -0.006 0.000 1.058 211 I HN 0.345 nan 8.210 nan 0.000 0.410 212 A N 0.555 123.529 122.820 0.257 0.000 1.877 212 A HA -0.318 4.170 4.320 0.281 0.000 0.216 212 A C 1.994 179.744 177.584 0.277 0.000 1.186 212 A CA 2.457 54.697 52.037 0.338 0.000 0.620 212 A CB -0.832 18.286 19.000 0.198 0.000 0.822 212 A HN 0.477 nan 8.150 nan 0.000 0.443 213 D N -1.418 119.091 120.400 0.181 0.000 2.117 213 D HA -0.118 4.691 4.640 0.281 0.000 0.197 213 D C 2.150 178.537 176.300 0.145 0.000 0.987 213 D CA 1.600 55.684 54.000 0.140 0.000 0.829 213 D CB 0.032 40.893 40.800 0.100 0.000 0.961 213 D HN 0.472 nan 8.370 nan 0.000 0.460 214 R N -2.076 118.517 120.500 0.155 0.000 2.276 214 R HA 0.083 4.591 4.340 0.281 0.000 0.195 214 R C 1.953 178.332 176.300 0.132 0.000 0.908 214 R CA 0.031 56.212 56.100 0.135 0.000 1.083 214 R CB -0.442 29.933 30.300 0.125 0.000 1.182 214 R HN 0.156 nan 8.270 nan 0.000 0.608 215 Y N 1.068 121.359 120.300 -0.016 0.000 2.114 215 Y HA -0.328 4.391 4.550 0.282 0.000 0.282 215 Y C 1.661 177.461 175.900 -0.168 0.000 1.165 215 Y CA 1.833 59.851 58.100 -0.137 0.000 1.148 215 Y CB -0.234 38.031 38.460 -0.325 0.000 0.972 215 Y HN -0.016 nan 8.280 nan 0.000 0.504 216 Y N -0.844 119.543 120.300 0.145 0.000 2.242 216 Y HA -0.109 4.609 4.550 0.280 0.000 0.291 216 Y C 2.838 178.715 175.900 -0.038 0.000 1.137 216 Y CA 1.877 59.992 58.100 0.025 0.000 1.181 216 Y CB -1.138 37.389 38.460 0.112 0.000 0.989 216 Y HN 0.082 nan 8.280 nan 0.000 0.527 217 R N 0.851 121.425 120.500 0.124 0.000 2.092 217 R HA -0.134 4.374 4.340 0.281 0.000 0.231 217 R C 1.917 178.218 176.300 0.002 0.000 1.119 217 R CA 1.880 58.016 56.100 0.060 0.000 0.970 217 R CB -1.305 29.032 30.300 0.061 0.000 0.864 217 R HN 0.540 nan 8.270 nan 0.000 0.440 218 E N -0.413 119.767 120.200 -0.034 0.000 2.107 218 E HA -0.069 4.450 4.350 0.281 0.000 0.191 218 E C 2.192 178.748 176.600 -0.073 0.000 0.982 218 E CA 1.560 57.931 56.400 -0.048 0.000 0.809 218 E CB 0.065 29.746 29.700 -0.032 0.000 0.756 218 E HN 0.540 nan 8.360 nan 0.000 0.459 219 T N 0.710 115.152 114.554 -0.187 0.000 2.746 219 T HA -0.159 4.360 4.350 0.281 0.000 0.267 219 T C 1.961 176.637 174.700 -0.041 0.000 1.039 219 T CA 1.166 63.156 62.100 -0.184 0.000 1.142 219 T CB -0.213 68.434 68.868 -0.367 0.000 0.866 219 T HN 0.240 nan 8.240 nan 0.000 0.444 220 A N 1.787 124.599 122.820 -0.013 0.000 1.902 220 A HA -0.117 4.371 4.320 0.281 0.000 0.217 220 A C 2.306 179.923 177.584 0.054 0.000 1.181 220 A CA 1.699 53.753 52.037 0.028 0.000 0.623 220 A CB -0.576 18.441 19.000 0.028 0.000 0.818 220 A HN 0.411 nan 8.150 nan 0.000 0.443 221 R N -0.244 120.282 120.500 0.043 0.000 2.081 221 R HA -0.060 4.448 4.340 0.281 0.000 0.235 221 R C 1.952 178.360 176.300 0.179 0.000 1.131 221 R CA 1.572 57.712 56.100 0.068 0.000 0.960 221 R CB -0.399 29.886 30.300 -0.024 0.000 0.856 221 R HN 0.526 nan 8.270 nan 0.000 0.436 222 L N 0.363 121.670 121.223 0.140 0.000 2.056 222 L HA -0.080 4.429 4.340 0.281 0.000 0.207 222 L C 2.810 179.688 176.870 0.012 0.000 1.078 222 L CA 1.241 56.142 54.840 0.102 0.000 0.749 222 L CB -0.588 41.485 42.059 0.023 0.000 0.901 222 L HN 0.286 nan 8.230 nan 0.000 0.433 223 A N 0.229 123.066 122.820 0.029 0.000 1.908 223 A HA -0.232 4.257 4.320 0.281 0.000 0.218 223 A C 2.370 180.059 177.584 0.174 0.000 1.181 223 A CA 1.623 53.685 52.037 0.042 0.000 0.627 223 A CB -0.506 18.591 19.000 0.162 0.000 0.818 223 A HN 0.311 nan 8.150 nan 0.000 0.445 224 R N -0.717 119.919 120.500 0.227 0.000 2.103 224 R HA -0.145 4.364 4.340 0.281 0.000 0.234 224 R C 2.054 178.634 176.300 0.467 0.000 1.132 224 R CA 1.872 58.205 56.100 0.389 0.000 0.925 224 R CB -0.810 29.691 30.300 0.334 0.000 0.842 224 R HN 0.394 nan 8.270 nan 0.000 0.430 225 V N 1.449 121.562 119.914 0.331 0.000 2.407 225 V HA -0.219 4.070 4.120 0.281 0.000 0.248 225 V C 2.235 178.502 176.094 0.289 0.000 1.055 225 V CA 1.503 64.008 62.300 0.342 0.000 1.049 225 V CB -0.557 31.393 31.823 0.211 0.000 0.662 225 V HN 0.263 nan 8.190 nan 0.000 0.455 226 L N -0.313 120.939 121.223 0.049 0.000 2.017 226 L HA -0.115 4.393 4.340 0.281 0.000 0.208 226 L C 2.144 179.000 176.870 -0.024 0.000 1.073 226 L CA 2.206 56.969 54.840 -0.127 0.000 0.745 226 L CB -0.613 41.179 42.059 -0.444 0.000 0.894 226 L HN 0.242 nan 8.230 nan 0.000 0.432 227 F N -1.355 118.742 119.950 0.246 0.000 2.456 227 F HA -0.018 4.678 4.527 0.281 0.000 0.298 227 F C 2.073 178.102 175.800 0.382 0.000 1.104 227 F CA 0.615 58.734 58.000 0.200 0.000 1.435 227 F CB -0.731 38.377 39.000 0.179 0.000 1.078 227 F HN 0.124 nan 8.300 nan 0.000 0.546 228 L N -0.495 121.105 121.223 0.628 0.000 2.093 228 L HA -0.197 4.312 4.340 0.281 0.000 0.208 228 L C 2.594 179.598 176.870 0.224 0.000 1.085 228 L CA 1.920 57.008 54.840 0.412 0.000 0.755 228 L CB -1.014 41.187 42.059 0.238 0.000 0.904 228 L HN 0.232 nan 8.230 nan 0.000 0.435 229 H N -0.858 118.154 119.070 -0.095 0.000 2.321 229 H HA -0.172 4.557 4.556 0.288 0.000 0.300 229 H C 2.188 177.416 175.328 -0.167 0.000 1.087 229 H CA 2.077 57.821 56.048 -0.506 0.000 1.319 229 H CB 0.076 29.439 29.762 -0.665 0.000 1.379 229 H HN 0.387 nan 8.280 nan 0.000 0.501 230 L N 0.706 121.798 121.223 -0.218 0.000 1.990 230 L HA -0.254 4.255 4.340 0.281 0.000 0.213 230 L C 2.161 178.841 176.870 -0.316 0.000 1.072 230 L CA 1.801 56.255 54.840 -0.643 0.000 0.755 230 L CB -1.115 40.321 42.059 -1.039 0.000 0.889 230 L HN 0.179 nan 8.230 nan 0.000 0.432 231 Y N -0.580 119.750 120.300 0.050 0.000 2.163 231 Y HA -0.168 4.548 4.550 0.277 0.000 0.288 231 Y C 2.427 178.412 175.900 0.141 0.000 1.136 231 Y CA 1.620 59.825 58.100 0.175 0.000 1.147 231 Y CB -0.672 37.980 38.460 0.319 0.000 0.987 231 Y HN 0.125 nan 8.280 nan 0.000 0.509 232 L N -1.796 119.569 121.223 0.236 0.000 2.017 232 L HA -0.246 4.263 4.340 0.281 0.000 0.208 232 L C 2.316 179.226 176.870 0.067 0.000 1.073 232 L CA 1.621 56.552 54.840 0.153 0.000 0.745 232 L CB -0.745 41.413 42.059 0.164 0.000 0.894 232 L HN 0.186 nan 8.230 nan 0.000 0.432 233 F N 0.342 120.173 119.950 -0.198 0.000 2.134 233 F HA -0.250 4.445 4.527 0.280 0.000 0.299 233 F C 2.239 178.031 175.800 -0.014 0.000 1.097 233 F CA 1.388 59.278 58.000 -0.183 0.000 1.264 233 F CB -0.051 38.664 39.000 -0.475 0.000 1.001 233 F HN -0.074 nan 8.300 nan 0.000 0.479 234 L N 0.215 121.555 121.223 0.195 0.000 2.044 234 L HA -0.111 4.397 4.340 0.281 0.000 0.205 234 L C 2.669 179.653 176.870 0.190 0.000 1.075 234 L CA 2.533 57.503 54.840 0.218 0.000 0.747 234 L CB -1.399 40.793 42.059 0.222 0.000 0.903 234 L HN 0.364 nan 8.230 nan 0.000 0.435 235 T N -2.832 111.836 114.554 0.189 0.000 2.788 235 T HA -0.222 4.297 4.350 0.281 0.000 0.268 235 T C 2.058 176.773 174.700 0.026 0.000 1.044 235 T CA 1.397 63.568 62.100 0.118 0.000 1.139 235 T CB -0.510 68.400 68.868 0.069 0.000 0.867 235 T HN 0.346 nan 8.240 nan 0.000 0.454 236 R N 1.018 121.522 120.500 0.007 0.000 2.070 236 R HA -0.061 4.447 4.340 0.281 0.000 0.233 236 R C 2.749 179.124 176.300 0.125 0.000 1.137 236 R CA 1.804 57.928 56.100 0.040 0.000 0.945 236 R CB -0.405 29.927 30.300 0.053 0.000 0.845 236 R HN 0.655 nan 8.270 nan 0.000 0.430 237 E N 0.894 121.097 120.200 0.004 0.000 2.049 237 E HA -0.232 4.287 4.350 0.281 0.000 0.198 237 E C 1.928 178.675 176.600 0.244 0.000 1.007 237 E CA 1.537 57.979 56.400 0.070 0.000 0.809 237 E CB -0.049 29.664 29.700 0.022 0.000 0.749 237 E HN 0.308 nan 8.360 nan 0.000 0.450 238 I N 0.644 121.371 120.570 0.262 0.000 2.233 238 I HA -0.253 4.086 4.170 0.281 0.000 0.243 238 I C 2.507 178.792 176.117 0.279 0.000 1.093 238 I CA 0.745 62.251 61.300 0.344 0.000 1.380 238 I CB -0.245 37.975 38.000 0.366 0.000 1.067 238 I HN 0.210 nan 8.210 nan 0.000 0.413 239 L N -0.750 120.519 121.223 0.077 0.000 2.083 239 L HA -0.194 4.314 4.340 0.281 0.000 0.209 239 L C 2.416 179.263 176.870 -0.038 0.000 1.083 239 L CA 1.664 56.423 54.840 -0.135 0.000 0.752 239 L CB -0.576 41.222 42.059 -0.434 0.000 0.899 239 L HN 0.356 nan 8.230 nan 0.000 0.433 240 W N -0.316 121.013 121.300 0.048 0.000 2.402 240 W HA -0.115 4.731 4.660 0.310 0.000 0.286 240 W C 2.666 179.280 176.519 0.159 0.000 1.221 240 W CA 0.722 58.104 57.345 0.062 0.000 1.257 240 W CB -0.164 29.291 29.460 -0.009 0.000 1.120 240 W HN 0.090 nan 8.180 nan 0.000 0.551 241 A N 0.272 123.331 122.820 0.397 0.000 1.898 241 A HA -0.029 4.459 4.320 0.281 0.000 0.216 241 A C 2.028 179.779 177.584 0.278 0.000 1.181 241 A CA 1.991 54.208 52.037 0.299 0.000 0.620 241 A CB -1.179 17.993 19.000 0.286 0.000 0.819 241 A HN 0.169 nan 8.150 nan 0.000 0.442 242 A N -1.733 121.301 122.820 0.357 0.000 2.014 242 A HA -0.018 4.471 4.320 0.281 0.000 0.218 242 A C 2.065 179.807 177.584 0.264 0.000 1.163 242 A CA 1.433 53.665 52.037 0.326 0.000 0.652 242 A CB -0.716 18.500 19.000 0.361 0.000 0.808 242 A HN 0.728 nan 8.150 nan 0.000 0.449 243 Y N 0.727 121.109 120.300 0.137 0.000 2.181 243 Y HA -0.093 4.621 4.550 0.274 0.000 0.288 243 Y C 2.555 178.608 175.900 0.255 0.000 1.146 243 Y CA 1.345 59.546 58.100 0.168 0.000 1.164 243 Y CB -0.450 38.050 38.460 0.066 0.000 0.982 243 Y HN 0.296 nan 8.280 nan 0.000 0.515 244 A N 0.354 123.371 122.820 0.328 0.000 1.908 244 A HA -0.219 4.270 4.320 0.281 0.000 0.218 244 A C 2.025 179.616 177.584 0.013 0.000 1.181 244 A CA 2.042 54.180 52.037 0.169 0.000 0.627 244 A CB -0.697 18.432 19.000 0.215 0.000 0.818 244 A HN 0.672 nan 8.150 nan 0.000 0.445 245 E N -0.529 119.698 120.200 0.045 0.000 2.107 245 E HA -0.173 4.345 4.350 0.281 0.000 0.191 245 E C 2.253 178.837 176.600 -0.026 0.000 0.982 245 E CA 1.165 57.569 56.400 0.006 0.000 0.809 245 E CB -0.168 29.554 29.700 0.037 0.000 0.756 245 E HN 0.730 nan 8.360 nan 0.000 0.459 246 Q N 0.168 119.955 119.800 -0.021 0.000 2.172 246 Q HA -0.072 4.437 4.340 0.281 0.000 0.200 246 Q C 2.140 177.868 176.000 -0.453 0.000 0.964 246 Q CA 0.835 56.600 55.803 -0.063 0.000 0.855 246 Q CB -0.061 28.628 28.738 -0.080 0.000 0.918 246 Q HN 0.307 nan 8.270 nan 0.000 0.444 247 M N -0.081 119.123 119.600 -0.660 0.000 2.149 247 M HA -0.148 4.501 4.480 0.281 0.000 0.261 247 M C 1.201 177.208 176.300 -0.489 0.000 1.064 247 M CA 1.104 55.843 55.300 -0.936 0.000 1.102 247 M CB 0.208 32.471 32.600 -0.561 0.000 1.369 247 M HN 0.224 nan 8.290 nan 0.000 0.408 248 M N -0.432 119.007 119.600 -0.269 0.000 2.628 248 M HA 0.059 4.707 4.480 0.281 0.000 0.232 248 M C 0.019 176.239 176.300 -0.133 0.000 1.128 248 M CA 0.701 55.903 55.300 -0.163 0.000 1.040 248 M CB -0.536 32.002 32.600 -0.103 0.000 1.608 248 M HN 0.010 nan 8.290 nan 0.000 0.507 249 R N -0.058 120.368 120.500 -0.123 0.000 3.026 249 R HA 0.281 4.789 4.340 0.281 0.000 0.317 249 R C -1.984 174.250 176.300 -0.109 0.000 1.278 249 R CA -1.488 54.552 56.100 -0.100 0.000 1.407 249 R CB -0.056 30.200 30.300 -0.073 0.000 1.368 249 R HN 0.046 nan 8.270 nan 0.000 0.612 250 P HA -0.196 nan 4.420 nan 0.000 0.217 250 P C 0.998 178.225 177.300 -0.122 0.000 1.148 250 P CA 1.282 64.323 63.100 -0.098 0.000 0.828 250 P CB 0.190 31.830 31.700 -0.099 0.000 0.783 251 D N -0.467 119.836 120.400 -0.163 0.000 2.263 251 D HA -0.151 4.658 4.640 0.281 0.000 0.208 251 D C 1.641 177.771 176.300 -0.283 0.000 0.971 251 D CA 1.072 54.960 54.000 -0.187 0.000 0.867 251 D CB -0.648 40.047 40.800 -0.176 0.000 0.929 251 D HN 0.254 nan 8.370 nan 0.000 0.492 252 L N -1.428 119.511 121.223 -0.473 0.000 2.298 252 L HA 0.102 4.611 4.340 0.281 0.000 0.209 252 L C 1.634 178.082 176.870 -0.705 0.000 1.084 252 L CA 0.301 54.694 54.840 -0.746 0.000 0.816 252 L CB -0.070 41.200 42.059 -1.316 0.000 0.967 252 L HN -0.116 nan 8.230 nan 0.000 0.460 253 F N -1.094 118.820 119.950 -0.061 0.000 2.731 253 F HA 0.093 4.793 4.527 0.288 0.000 0.298 253 F C 1.834 177.632 175.800 -0.003 0.000 1.106 253 F CA -0.295 57.680 58.000 -0.041 0.000 1.329 253 F CB -0.385 38.592 39.000 -0.039 0.000 1.100 253 F HN -0.061 nan 8.300 nan 0.000 0.592 254 D N -0.173 120.282 120.400 0.090 0.000 2.182 254 D HA -0.135 4.674 4.640 0.281 0.000 0.201 254 D C 1.517 177.864 176.300 0.078 0.000 0.986 254 D CA 1.263 55.305 54.000 0.070 0.000 0.847 254 D CB -0.142 40.669 40.800 0.018 0.000 0.942 254 D HN 0.281 nan 8.370 nan 0.000 0.467 255 C N -0.067 119.297 119.300 0.106 0.000 3.243 255 C HA 0.358 4.986 4.460 0.281 0.000 0.286 255 C C 0.499 175.559 174.990 0.117 0.000 1.373 255 C CA -1.091 58.002 59.018 0.126 0.000 1.749 255 C CB -0.802 27.035 27.740 0.162 0.000 2.313 255 C HN 0.149 nan 8.230 nan 0.000 0.644 256 L N 2.046 123.310 121.223 0.068 0.000 2.513 256 L HA 0.275 4.783 4.340 0.281 0.000 0.272 256 L C -0.319 176.428 176.870 -0.205 0.000 1.187 256 L CA 0.741 55.462 54.840 -0.200 0.000 0.895 256 L CB -0.147 41.851 42.059 -0.102 0.000 1.147 256 L HN 0.352 nan 8.230 nan 0.000 0.483 257 C N 4.687 123.775 119.300 -0.352 0.000 2.345 257 C HA 0.576 5.205 4.460 0.281 0.000 0.323 257 C C -0.137 174.721 174.990 -0.220 0.000 1.276 257 C CA -1.062 57.832 59.018 -0.207 0.000 1.543 257 C CB 0.411 28.048 27.740 -0.172 0.000 2.211 257 C HN 0.954 nan 8.230 nan 0.000 0.493 258 C N 3.615 122.845 119.300 -0.117 0.000 2.397 258 C HA 0.661 5.290 4.460 0.281 0.000 0.325 258 C C -0.954 174.005 174.990 -0.053 0.000 1.201 258 C CA -0.154 58.815 59.018 -0.082 0.000 1.377 258 C CB 0.192 27.926 27.740 -0.011 0.000 2.038 258 C HN 0.971 nan 8.230 nan 0.000 0.457 259 D N 4.513 124.877 120.400 -0.059 0.000 2.308 259 D HA 0.660 5.469 4.640 0.281 0.000 0.242 259 D C -0.686 175.590 176.300 -0.041 0.000 1.059 259 D CA -0.130 53.848 54.000 -0.036 0.000 0.830 259 D CB 1.003 41.785 40.800 -0.031 0.000 1.161 259 D HN 0.629 nan 8.370 nan 0.000 0.494 260 L N 2.511 123.722 121.223 -0.020 0.000 2.334 260 L HA 0.592 5.100 4.340 0.281 0.000 0.272 260 L C 1.790 178.662 176.870 0.003 0.000 1.020 260 L CA -0.761 54.066 54.840 -0.022 0.000 0.812 260 L CB 1.490 43.534 42.059 -0.024 0.000 1.264 260 L HN 0.547 nan 8.230 nan 0.000 0.439 261 E N 0.992 121.193 120.200 0.003 0.000 2.152 261 E HA 0.020 4.539 4.350 0.281 0.000 0.192 261 E C 0.801 177.423 176.600 0.037 0.000 0.983 261 E CA 1.169 57.579 56.400 0.017 0.000 0.818 261 E CB 0.069 29.776 29.700 0.013 0.000 0.758 261 E HN 0.736 nan 8.360 nan 0.000 0.467 262 S N -3.511 112.214 115.700 0.042 0.000 2.638 262 S HA 0.390 5.029 4.470 0.281 0.000 0.274 262 S C 0.303 174.967 174.600 0.106 0.000 1.157 262 S CA -0.170 58.078 58.200 0.081 0.000 0.826 262 S CB 0.514 63.751 63.200 0.063 0.000 1.139 262 S HN 0.453 nan 8.310 nan 0.000 0.474 263 W N 1.714 122.994 121.300 -0.033 0.000 2.476 263 W HA -0.008 4.846 4.660 0.324 0.000 0.281 263 W C 1.879 178.359 176.519 -0.065 0.000 1.230 263 W CA 1.134 58.451 57.345 -0.047 0.000 1.287 263 W CB -0.104 29.327 29.460 -0.047 0.000 1.108 263 W HN 0.973 nan 8.180 nan 0.000 0.567 264 R N 1.201 121.682 120.500 -0.031 0.000 2.105 264 R HA -0.271 4.238 4.340 0.281 0.000 0.239 264 R C 2.218 178.391 176.300 -0.211 0.000 1.135 264 R CA 2.126 58.145 56.100 -0.136 0.000 0.967 264 R CB -0.809 29.465 30.300 -0.043 0.000 0.861 264 R HN 0.290 nan 8.270 nan 0.000 0.442 265 Q N 0.047 119.753 119.800 -0.157 0.000 2.224 265 Q HA -0.144 4.365 4.340 0.281 0.000 0.203 265 Q C 1.840 177.708 176.000 -0.219 0.000 0.970 265 Q CA 1.092 56.819 55.803 -0.127 0.000 0.865 265 Q CB 0.115 28.822 28.738 -0.051 0.000 0.922 265 Q HN 0.353 nan 8.270 nan 0.000 0.445 266 L N -0.625 120.356 121.223 -0.404 0.000 2.298 266 L HA 0.248 4.757 4.340 0.281 0.000 0.209 266 L C 1.937 178.412 176.870 -0.658 0.000 1.084 266 L CA 1.393 55.908 54.840 -0.542 0.000 0.816 266 L CB -0.309 41.296 42.059 -0.756 0.000 0.967 266 L HN 0.129 nan 8.230 nan 0.000 0.460 267 A N -0.192 122.159 122.820 -0.782 0.000 2.066 267 A HA 0.202 4.691 4.320 0.281 0.000 0.218 267 A C 1.517 178.848 177.584 -0.421 0.000 1.157 267 A CA 0.581 52.256 52.037 -0.602 0.000 0.670 267 A CB -1.459 17.235 19.000 -0.510 0.000 0.804 267 A HN 0.419 nan 8.150 nan 0.000 0.453 268 G N -0.436 108.149 108.800 -0.358 0.000 2.353 268 G HA2 0.286 4.415 3.960 0.281 0.000 0.239 268 G HA3 0.286 4.415 3.960 0.281 0.000 0.239 268 G C 0.899 175.626 174.900 -0.288 0.000 1.295 268 G CA -0.349 44.576 45.100 -0.291 0.000 0.884 268 G HN 0.300 nan 8.290 nan 0.000 0.537 269 L N 1.365 122.414 121.223 -0.290 0.000 2.030 269 L HA -0.174 4.335 4.340 0.281 0.000 0.222 269 L C 1.426 178.154 176.870 -0.237 0.000 1.082 269 L CA 1.247 55.944 54.840 -0.239 0.000 0.785 269 L CB -0.324 41.656 42.059 -0.130 0.000 0.895 269 L HN 0.504 nan 8.230 nan 0.000 0.439 270 F N 1.269 120.993 119.950 -0.377 0.000 2.375 270 F HA 0.188 4.527 4.527 -0.313 0.000 0.362 270 F C 0.218 175.761 175.800 -0.428 0.000 1.129 270 F CA -0.556 57.133 58.000 -0.518 0.000 1.154 270 F CB 0.268 38.733 39.000 -0.892 0.000 1.205 270 F HN -0.017 nan 8.300 nan 0.000 0.513 271 Q N 8.033 127.339 119.800 -0.822 0.000 2.394 271 Q HA 0.252 4.760 4.340 0.281 0.000 0.259 271 Q C -1.912 173.619 176.000 -0.781 0.000 1.021 271 Q CA -2.045 53.378 55.803 -0.633 0.000 0.805 271 Q CB 1.494 29.968 28.738 -0.441 0.000 1.226 271 Q HN 0.435 nan 8.270 nan 0.000 0.476 272 P HA -0.091 nan 4.420 nan 0.000 0.218 272 P C -0.331 176.788 177.300 -0.303 0.000 1.148 272 P CA 1.164 63.819 63.100 -0.743 0.000 0.822 272 P CB 0.280 31.244 31.700 -1.227 0.000 0.784 273 F N -1.245 118.646 119.950 -0.097 0.000 2.402 273 F HA 0.380 5.102 4.527 0.325 0.000 0.355 273 F C 1.244 176.898 175.800 -0.243 0.000 1.123 273 F CA -0.779 57.166 58.000 -0.093 0.000 1.021 273 F CB 0.667 39.701 39.000 0.056 0.000 1.160 273 F HN -0.234 nan 8.300 nan 0.000 0.451 274 M N 2.866 122.379 119.600 -0.146 0.000 2.356 274 M HA 0.278 4.927 4.480 0.281 0.000 0.262 274 M C -1.100 174.701 176.300 -0.831 0.000 1.097 274 M CA 0.408 55.457 55.300 -0.418 0.000 0.991 274 M CB 0.455 32.837 32.600 -0.363 0.000 1.450 274 M HN 0.258 nan 8.290 nan 0.000 0.495 275 F N -0.177 119.593 119.950 -0.301 0.000 2.745 275 F HA 0.398 5.097 4.527 0.286 0.000 0.343 275 F C -0.543 175.149 175.800 -0.180 0.000 1.196 275 F CA -0.930 56.917 58.000 -0.254 0.000 1.021 275 F CB 1.298 40.095 39.000 -0.339 0.000 1.297 275 F HN -0.441 nan 8.300 nan 0.000 0.486 276 V N 3.641 123.577 119.914 0.037 0.000 2.384 276 V HA 0.182 4.471 4.120 0.281 0.000 0.257 276 V C 0.365 176.491 176.094 0.054 0.000 0.969 276 V CA -0.548 61.776 62.300 0.041 0.000 0.910 276 V CB 0.612 32.442 31.823 0.012 0.000 1.150 276 V HN 0.691 nan 8.190 nan 0.000 0.481 277 N N 2.330 121.090 118.700 0.101 0.000 2.457 277 N HA -0.038 4.871 4.740 0.281 0.000 0.180 277 N C 1.870 177.410 175.510 0.051 0.000 1.050 277 N CA 1.142 54.242 53.050 0.084 0.000 0.906 277 N CB 0.594 39.150 38.487 0.115 0.000 0.968 277 N HN 0.671 nan 8.380 nan 0.000 0.445 278 G N -0.152 108.667 108.800 0.032 0.000 2.411 278 G HA2 0.365 4.494 3.960 0.281 0.000 0.213 278 G HA3 0.365 4.494 3.960 0.281 0.000 0.213 278 G C 0.198 175.098 174.900 -0.000 0.000 1.166 278 G CA 0.771 45.880 45.100 0.014 0.000 0.802 278 G HN 0.479 nan 8.290 nan 0.000 0.533 279 A N -1.388 121.424 122.820 -0.013 0.000 2.585 279 A HA 0.539 5.027 4.320 0.281 0.000 0.299 279 A C -2.296 175.280 177.584 -0.013 0.000 1.047 279 A CA -0.516 51.515 52.037 -0.010 0.000 0.723 279 A CB 0.937 19.927 19.000 -0.018 0.000 1.275 279 A HN 0.683 nan 8.150 nan 0.000 0.408 280 L N 2.299 123.526 121.223 0.007 0.000 2.415 280 L HA 0.796 5.304 4.340 0.281 0.000 0.268 280 L C 0.045 176.937 176.870 0.037 0.000 0.984 280 L CA 0.528 55.379 54.840 0.018 0.000 0.853 280 L CB 1.612 43.688 42.059 0.028 0.000 1.215 280 L HN 1.171 nan 8.230 nan 0.000 0.419 281 T N 1.161 115.732 114.554 0.028 0.000 2.916 281 T HA 0.825 5.343 4.350 0.281 0.000 0.292 281 T C -0.913 173.817 174.700 0.048 0.000 1.064 281 T CA -0.855 61.268 62.100 0.038 0.000 1.011 281 T CB 1.948 70.824 68.868 0.014 0.000 1.152 281 T HN 0.198 nan 8.240 nan 0.000 0.510 282 V N 2.643 122.596 119.914 0.064 0.000 2.443 282 V HA 0.523 4.812 4.120 0.281 0.000 0.293 282 V C 0.270 176.390 176.094 0.044 0.000 1.021 282 V CA -0.963 61.380 62.300 0.071 0.000 0.848 282 V CB 0.988 32.891 31.823 0.133 0.000 0.998 282 V HN 0.993 nan 8.190 nan 0.000 0.424 283 R N 3.999 124.516 120.500 0.027 0.000 3.333 283 R HA -0.242 4.267 4.340 0.281 0.000 0.256 283 R C 1.303 177.610 176.300 0.013 0.000 1.010 283 R CA 0.678 56.788 56.100 0.018 0.000 0.680 283 R CB -1.663 28.649 30.300 0.021 0.000 1.102 283 R HN 1.526 nan 8.270 nan 0.000 0.440 284 G N -1.550 107.256 108.800 0.009 0.000 2.328 284 G HA2 -0.384 3.745 3.960 0.281 0.000 0.256 284 G HA3 -0.384 3.745 3.960 0.281 0.000 0.256 284 G C 0.340 175.244 174.900 0.007 0.000 1.014 284 G CA 0.266 45.369 45.100 0.005 0.000 0.620 284 G HN 0.320 nan 8.290 nan 0.000 0.530 285 V N 2.606 122.527 119.914 0.012 0.000 2.546 285 V HA 0.449 4.738 4.120 0.281 0.000 0.284 285 V C -1.700 174.405 176.094 0.017 0.000 1.050 285 V CA -1.404 60.902 62.300 0.009 0.000 0.981 285 V CB 1.535 33.359 31.823 0.003 0.000 0.990 285 V HN 0.097 nan 8.190 nan 0.000 0.474 286 P HA 0.192 nan 4.420 nan 0.000 0.271 286 P C 0.141 177.455 177.300 0.024 0.000 1.226 286 P CA -0.114 62.997 63.100 0.019 0.000 0.765 286 P CB 0.276 31.982 31.700 0.009 0.000 0.835 287 I N -0.313 120.292 120.570 0.059 0.000 2.993 287 I HA 0.146 4.485 4.170 0.281 0.000 0.286 287 I C 0.325 176.449 176.117 0.011 0.000 1.215 287 I CA -0.185 61.155 61.300 0.068 0.000 1.393 287 I CB 0.462 38.610 38.000 0.246 0.000 1.371 287 I HN 0.182 nan 8.210 nan 0.000 0.602 288 E N 3.474 123.638 120.200 -0.061 0.000 2.313 288 E HA 0.202 4.720 4.350 0.281 0.000 0.276 288 E C 0.864 177.448 176.600 -0.026 0.000 1.031 288 E CA 0.143 56.506 56.400 -0.062 0.000 0.857 288 E CB 1.709 31.340 29.700 -0.115 0.000 1.040 288 E HN 0.800 nan 8.360 nan 0.000 0.408 289 A N 4.486 127.300 122.820 -0.009 0.000 1.892 289 A HA -0.272 4.216 4.320 0.281 0.000 0.218 289 A C 2.092 179.679 177.584 0.005 0.000 1.188 289 A CA 1.998 54.039 52.037 0.008 0.000 0.631 289 A CB -0.343 18.660 19.000 0.006 0.000 0.822 289 A HN 0.653 nan 8.150 nan 0.000 0.447 290 R N -1.092 119.398 120.500 -0.017 0.000 2.091 290 R HA -0.175 4.334 4.340 0.281 0.000 0.238 290 R C 2.370 178.656 176.300 -0.024 0.000 1.136 290 R CA 1.443 57.530 56.100 -0.021 0.000 0.959 290 R CB -0.219 30.060 30.300 -0.035 0.000 0.856 290 R HN 0.347 nan 8.270 nan 0.000 0.437 291 R N 0.701 121.163 120.500 -0.064 0.000 2.083 291 R HA -0.153 4.356 4.340 0.281 0.000 0.237 291 R C 2.283 178.655 176.300 0.120 0.000 1.137 291 R CA 1.057 57.103 56.100 -0.090 0.000 0.951 291 R CB -1.187 28.863 30.300 -0.416 0.000 0.851 291 R HN 0.269 nan 8.270 nan 0.000 0.434 292 L N 1.397 122.728 121.223 0.179 0.000 2.079 292 L HA -0.142 4.367 4.340 0.281 0.000 0.210 292 L C 2.382 179.305 176.870 0.088 0.000 1.081 292 L CA 1.740 56.704 54.840 0.207 0.000 0.752 292 L CB -0.356 41.786 42.059 0.139 0.000 0.896 292 L HN 0.027 nan 8.230 nan 0.000 0.433 293 R N -0.534 119.998 120.500 0.054 0.000 2.081 293 R HA -0.160 4.348 4.340 0.281 0.000 0.235 293 R C 2.146 178.468 176.300 0.037 0.000 1.131 293 R CA 1.887 58.008 56.100 0.035 0.000 0.960 293 R CB -0.210 30.103 30.300 0.022 0.000 0.856 293 R HN 0.565 nan 8.270 nan 0.000 0.436 294 E N 0.455 120.669 120.200 0.023 0.000 2.107 294 E HA -0.152 4.367 4.350 0.281 0.000 0.191 294 E C 2.066 178.656 176.600 -0.017 0.000 0.982 294 E CA 0.601 56.996 56.400 -0.008 0.000 0.809 294 E CB -0.046 29.636 29.700 -0.030 0.000 0.756 294 E HN 0.272 nan 8.360 nan 0.000 0.459 295 L N 1.386 122.622 121.223 0.021 0.000 2.046 295 L HA -0.184 4.324 4.340 0.281 0.000 0.208 295 L C 1.868 178.665 176.870 -0.122 0.000 1.077 295 L CA 1.142 55.957 54.840 -0.041 0.000 0.747 295 L CB -0.157 41.930 42.059 0.046 0.000 0.896 295 L HN 0.156 nan 8.230 nan 0.000 0.432 296 N N -0.832 117.831 118.700 -0.061 0.000 2.244 296 N HA -0.227 4.682 4.740 0.281 0.000 0.183 296 N C 1.661 177.148 175.510 -0.039 0.000 1.016 296 N CA 1.191 54.194 53.050 -0.078 0.000 0.866 296 N CB -0.358 38.099 38.487 -0.050 0.000 0.980 296 N HN 0.530 nan 8.380 nan 0.000 0.430 297 H N 0.742 119.766 119.070 -0.077 0.000 2.321 297 H HA 0.064 4.788 4.556 0.280 0.000 0.300 297 H C 2.083 177.412 175.328 0.003 0.000 1.087 297 H CA 1.595 57.656 56.048 0.023 0.000 1.319 297 H CB -0.230 29.520 29.762 -0.020 0.000 1.379 297 H HN 0.095 nan 8.280 nan 0.000 0.501 298 I N 0.359 120.739 120.570 -0.317 0.000 2.099 298 I HA -0.298 4.041 4.170 0.281 0.000 0.239 298 I C 2.706 178.569 176.117 -0.424 0.000 1.066 298 I CA 1.610 62.424 61.300 -0.811 0.000 1.324 298 I CB -0.362 37.002 38.000 -1.060 0.000 1.037 298 I HN 0.302 nan 8.210 nan 0.000 0.401 299 R N 0.408 120.725 120.500 -0.306 0.000 2.096 299 R HA -0.261 4.247 4.340 0.281 0.000 0.240 299 R C 2.267 178.467 176.300 -0.166 0.000 1.139 299 R CA 2.001 57.960 56.100 -0.235 0.000 0.952 299 R CB -0.537 29.604 30.300 -0.264 0.000 0.854 299 R HN 0.488 nan 8.270 nan 0.000 0.436 300 E N 0.275 120.379 120.200 -0.160 0.000 2.077 300 E HA -0.203 4.316 4.350 0.281 0.000 0.193 300 E C 1.581 178.054 176.600 -0.211 0.000 0.989 300 E CA 1.118 57.421 56.400 -0.162 0.000 0.800 300 E CB 0.021 29.611 29.700 -0.183 0.000 0.746 300 E HN 0.516 nan 8.360 nan 0.000 0.452 301 H N -0.503 118.488 119.070 -0.131 0.000 2.559 301 H HA 0.024 4.747 4.556 0.278 0.000 0.273 301 H C 1.369 176.780 175.328 0.139 0.000 1.000 301 H CA 0.608 56.660 56.048 0.007 0.000 1.195 301 H CB 0.388 30.179 29.762 0.048 0.000 1.368 301 H HN 0.248 nan 8.280 nan 0.000 0.592 302 L N 0.273 121.586 121.223 0.149 0.000 2.769 302 L HA 0.067 4.575 4.340 0.281 0.000 0.240 302 L C 0.694 177.638 176.870 0.123 0.000 1.163 302 L CA -0.056 54.889 54.840 0.175 0.000 0.962 302 L CB 0.055 42.200 42.059 0.144 0.000 1.258 302 L HN 0.291 nan 8.230 nan 0.000 0.513 303 N N 1.382 120.137 118.700 0.092 0.000 2.725 303 N HA -0.196 4.713 4.740 0.281 0.000 0.251 303 N C -0.697 174.971 175.510 0.264 0.000 1.031 303 N CA 0.077 53.226 53.050 0.164 0.000 0.720 303 N CB -0.562 38.021 38.487 0.160 0.000 0.930 303 N HN 0.306 nan 8.380 nan 0.000 0.543 304 L N 0.683 121.921 121.223 0.025 0.000 2.330 304 L HA 0.638 5.146 4.340 0.281 0.000 0.271 304 L C -1.866 174.603 176.870 -0.669 0.000 1.013 304 L CA -1.885 52.764 54.840 -0.318 0.000 0.816 304 L CB 1.704 43.579 42.059 -0.306 0.000 1.287 304 L HN 0.019 nan 8.230 nan 0.000 0.435 305 P HA 0.112 nan 4.420 nan 0.000 0.271 305 P C -0.787 176.055 177.300 -0.763 0.000 1.218 305 P CA -0.158 62.000 63.100 -1.570 0.000 0.780 305 P CB 0.673 31.185 31.700 -1.981 0.000 0.901 306 L N 1.529 122.430 121.223 -0.536 0.000 2.466 306 L HA 0.294 4.802 4.340 0.281 0.000 0.257 306 L C 0.544 177.211 176.870 -0.339 0.000 1.189 306 L CA -0.981 53.659 54.840 -0.333 0.000 0.813 306 L CB 0.247 42.190 42.059 -0.194 0.000 1.118 306 L HN 0.107 nan 8.230 nan 0.000 0.471 307 V N 2.357 122.100 119.914 -0.284 0.000 2.333 307 V HA 0.321 4.609 4.120 0.281 0.000 0.274 307 V C 0.149 176.100 176.094 -0.239 0.000 1.028 307 V CA -0.716 61.410 62.300 -0.291 0.000 0.851 307 V CB 0.968 32.647 31.823 -0.240 0.000 1.000 307 V HN 0.580 nan 8.190 nan 0.000 0.456 308 R N 2.839 123.141 120.500 -0.330 0.000 2.404 308 R HA 0.650 5.159 4.340 0.281 0.000 0.291 308 R C -0.126 176.120 176.300 -0.090 0.000 1.025 308 R CA -0.328 55.654 56.100 -0.198 0.000 0.991 308 R CB 1.568 31.725 30.300 -0.238 0.000 1.053 308 R HN 0.614 nan 8.270 nan 0.000 0.479 309 S N 0.843 116.534 115.700 -0.016 0.000 2.609 309 S HA 0.367 5.006 4.470 0.281 0.000 0.250 309 S C 0.628 175.250 174.600 0.036 0.000 1.112 309 S CA -0.077 58.133 58.200 0.016 0.000 1.102 309 S CB 0.996 64.200 63.200 0.007 0.000 1.124 309 S HN 0.655 nan 8.310 nan 0.000 0.460 310 A N 4.314 127.167 122.820 0.055 0.000 1.883 310 A HA 0.070 4.559 4.320 0.281 0.000 0.217 310 A C 2.311 179.917 177.584 0.036 0.000 1.186 310 A CA 2.056 54.124 52.037 0.051 0.000 0.624 310 A CB -1.161 17.874 19.000 0.058 0.000 0.822 310 A HN 1.366 nan 8.150 nan 0.000 0.444 311 A N -1.492 121.347 122.820 0.032 0.000 2.076 311 A HA -0.044 4.445 4.320 0.281 0.000 0.220 311 A C 2.182 179.780 177.584 0.022 0.000 1.160 311 A CA 2.289 54.340 52.037 0.024 0.000 0.653 311 A CB -0.757 18.255 19.000 0.020 0.000 0.801 311 A HN 0.470 nan 8.150 nan 0.000 0.455 312 T N -0.386 114.183 114.554 0.025 0.000 3.004 312 T HA 0.078 4.596 4.350 0.281 0.000 0.243 312 T C 0.529 175.243 174.700 0.023 0.000 1.020 312 T CA 0.132 62.248 62.100 0.026 0.000 1.145 312 T CB -0.070 68.819 68.868 0.034 0.000 0.876 312 T HN 0.594 nan 8.240 nan 0.000 0.449 313 E N 2.253 122.468 120.200 0.025 0.000 2.452 313 E HA 0.062 4.580 4.350 0.281 0.000 0.261 313 E C -0.402 176.211 176.600 0.021 0.000 0.987 313 E CA 0.356 56.770 56.400 0.024 0.000 0.926 313 E CB 0.479 30.196 29.700 0.028 0.000 0.934 313 E HN 0.445 nan 8.360 nan 0.000 0.452 314 E N 4.193 124.405 120.200 0.019 0.000 2.167 314 E HA 0.160 4.678 4.350 0.281 0.000 0.284 314 E C -2.242 174.368 176.600 0.018 0.000 1.016 314 E CA -2.057 54.353 56.400 0.016 0.000 0.817 314 E CB 0.652 30.359 29.700 0.012 0.000 1.080 314 E HN 0.241 nan 8.360 nan 0.000 0.397 315 P HA -0.016 nan 4.420 nan 0.000 0.265 315 P C 0.670 177.980 177.300 0.017 0.000 1.193 315 P CA 0.719 63.830 63.100 0.019 0.000 0.765 315 P CB 0.646 32.356 31.700 0.017 0.000 0.823 316 G N 1.354 110.166 108.800 0.019 0.000 2.213 316 G HA2 -0.110 4.019 3.960 0.281 0.000 0.236 316 G HA3 -0.110 4.019 3.960 0.281 0.000 0.236 316 G C 0.342 175.254 174.900 0.019 0.000 0.991 316 G CA -0.001 45.110 45.100 0.018 0.000 0.629 316 G HN 0.864 nan 8.290 nan 0.000 0.517 317 A N 0.951 123.783 122.820 0.020 0.000 2.281 317 A HA 0.893 5.382 4.320 0.281 0.000 0.329 317 A C -1.304 176.296 177.584 0.027 0.000 1.122 317 A CA -0.705 51.345 52.037 0.021 0.000 0.850 317 A CB 0.939 19.950 19.000 0.018 0.000 1.207 317 A HN 0.325 nan 8.150 nan 0.000 0.495 318 P HA 0.295 nan 4.420 nan 0.000 0.276 318 P C 0.325 177.647 177.300 0.038 0.000 1.261 318 P CA -0.463 62.660 63.100 0.038 0.000 0.800 318 P CB 0.766 32.493 31.700 0.044 0.000 1.066 319 L N -0.624 120.624 121.223 0.041 0.000 2.313 319 L HA 0.035 4.543 4.340 0.281 0.000 0.214 319 L C 1.250 178.143 176.870 0.038 0.000 1.119 319 L CA 1.063 55.923 54.840 0.035 0.000 0.809 319 L CB -0.547 41.531 42.059 0.032 0.000 0.933 319 L HN 0.571 nan 8.230 nan 0.000 0.449 320 T N -3.583 111.008 114.554 0.062 0.000 2.907 320 T HA 0.606 5.125 4.350 0.281 0.000 0.292 320 T C -0.335 174.425 174.700 0.100 0.000 1.043 320 T CA -0.588 61.572 62.100 0.101 0.000 1.003 320 T CB 2.638 71.599 68.868 0.154 0.000 1.084 320 T HN -0.194 nan 8.240 nan 0.000 0.483 321 T N 2.902 117.505 114.554 0.082 0.000 3.172 321 T HA 0.488 5.006 4.350 0.281 0.000 0.320 321 T C -3.059 171.508 174.700 -0.223 0.000 1.085 321 T CA -0.903 61.186 62.100 -0.018 0.000 1.052 321 T CB 1.874 70.728 68.868 -0.023 0.000 1.107 321 T HN 0.406 nan 8.240 nan 0.000 0.458 322 P HA 0.212 nan 4.420 nan 0.000 0.266 322 P C -2.285 174.803 177.300 -0.353 0.000 1.215 322 P CA -0.948 61.692 63.100 -0.768 0.000 0.763 322 P CB -0.107 31.336 31.700 -0.427 0.000 0.806 323 P HA 0.129 nan 4.420 nan 0.000 0.276 323 P C -0.686 176.546 177.300 -0.113 0.000 1.244 323 P CA -0.117 62.903 63.100 -0.134 0.000 0.801 323 P CB 0.685 32.334 31.700 -0.086 0.000 1.006 324 T N 2.491 116.966 114.554 -0.131 0.000 2.743 324 T HA 0.235 4.753 4.350 0.281 0.000 0.293 324 T C 0.313 174.726 174.700 -0.478 0.000 0.945 324 T CA -0.299 61.697 62.100 -0.172 0.000 1.030 324 T CB 0.131 68.976 68.868 -0.037 0.000 0.912 324 T HN 0.259 nan 8.240 nan 0.000 0.483 325 L N 4.470 125.520 121.223 -0.287 0.000 2.456 325 L HA 0.220 4.729 4.340 0.281 0.000 0.272 325 L C -0.353 176.313 176.870 -0.341 0.000 1.189 325 L CA 0.188 54.863 54.840 -0.276 0.000 0.846 325 L CB -0.063 41.949 42.059 -0.078 0.000 1.111 325 L HN 0.688 nan 8.230 nan 0.000 0.475 326 H N 4.081 123.187 119.070 0.061 0.000 2.645 326 H HA 0.298 5.022 4.556 0.280 0.000 0.257 326 H C 1.165 176.520 175.328 0.046 0.000 1.269 326 H CA -0.043 56.032 56.048 0.044 0.000 1.409 326 H CB 1.122 30.909 29.762 0.042 0.000 1.434 326 H HN 0.901 nan 8.280 nan 0.000 0.505 327 G N 2.092 110.962 108.800 0.117 0.000 2.549 327 G HA2 -0.345 3.783 3.960 0.281 0.000 0.222 327 G HA3 -0.345 3.783 3.960 0.281 0.000 0.222 327 G C 1.437 176.381 174.900 0.074 0.000 1.100 327 G CA 1.011 46.156 45.100 0.075 0.000 0.739 327 G HN 0.602 nan 8.290 nan 0.000 0.577 328 N N -0.114 118.640 118.700 0.090 0.000 2.383 328 N HA 0.046 4.954 4.740 0.281 0.000 0.192 328 N C 0.455 176.009 175.510 0.073 0.000 1.141 328 N CA 0.051 53.140 53.050 0.064 0.000 0.851 328 N CB 0.053 38.568 38.487 0.046 0.000 0.976 328 N HN 0.423 nan 8.380 nan 0.000 0.465 329 Q N -0.365 119.499 119.800 0.107 0.000 2.399 329 Q HA 0.694 5.203 4.340 0.281 0.000 0.276 329 Q C -0.856 175.210 176.000 0.111 0.000 1.098 329 Q CA -1.191 54.685 55.803 0.121 0.000 0.827 329 Q CB 2.043 30.889 28.738 0.179 0.000 1.386 329 Q HN 0.203 nan 8.270 nan 0.000 0.443 330 A N 1.379 124.264 122.820 0.109 0.000 2.483 330 A HA 0.234 4.723 4.320 0.281 0.000 0.238 330 A C -0.278 177.386 177.584 0.134 0.000 1.070 330 A CA 0.174 52.230 52.037 0.032 0.000 0.770 330 A CB 0.230 19.168 19.000 -0.104 0.000 1.008 330 A HN 0.604 nan 8.150 nan 0.000 0.497 331 R N 1.234 121.776 120.500 0.070 0.000 2.573 331 R HA 0.486 4.995 4.340 0.281 0.000 0.272 331 R C 1.353 177.848 176.300 0.326 0.000 1.009 331 R CA -0.020 56.195 56.100 0.191 0.000 1.059 331 R CB 1.189 31.556 30.300 0.112 0.000 1.112 331 R HN 0.812 nan 8.270 nan 0.000 0.517 332 A N 1.098 124.207 122.820 0.482 0.000 1.986 332 A HA -0.227 4.261 4.320 0.281 0.000 0.220 332 A C 2.022 179.966 177.584 0.600 0.000 1.171 332 A CA 2.242 54.685 52.037 0.676 0.000 0.640 332 A CB -0.720 18.667 19.000 0.645 0.000 0.811 332 A HN 0.843 nan 8.150 nan 0.000 0.451 333 S N -0.438 115.467 115.700 0.341 0.000 2.382 333 S HA -0.019 4.620 4.470 0.281 0.000 0.228 333 S C 2.007 176.718 174.600 0.185 0.000 1.027 333 S CA 1.308 59.648 58.200 0.234 0.000 0.991 333 S CB -1.185 62.086 63.200 0.118 0.000 0.823 333 S HN 0.697 nan 8.310 nan 0.000 0.469 334 G N 0.639 109.484 108.800 0.075 0.000 2.421 334 G HA2 -0.137 3.992 3.960 0.281 0.000 0.216 334 G HA3 -0.137 3.992 3.960 0.281 0.000 0.216 334 G C 1.184 176.029 174.900 -0.090 0.000 1.171 334 G CA 0.885 45.928 45.100 -0.094 0.000 0.775 334 G HN 0.608 nan 8.290 nan 0.000 0.543 335 Y N -0.543 119.887 120.300 0.217 0.000 2.274 335 Y HA 0.008 4.732 4.550 0.290 0.000 0.290 335 Y C 2.343 178.372 175.900 0.215 0.000 1.145 335 Y CA 0.808 59.054 58.100 0.244 0.000 1.203 335 Y CB -0.607 38.066 38.460 0.355 0.000 0.984 335 Y HN 0.214 nan 8.280 nan 0.000 0.533 336 F N -0.307 119.719 119.950 0.128 0.000 2.146 336 F HA -0.221 4.467 4.527 0.268 0.000 0.298 336 F C 2.268 177.971 175.800 -0.160 0.000 1.096 336 F CA 1.272 59.069 58.000 -0.338 0.000 1.275 336 F CB -0.360 38.237 39.000 -0.672 0.000 1.008 336 F HN -0.023 nan 8.300 nan 0.000 0.480 337 M N -0.272 119.245 119.600 -0.138 0.000 2.213 337 M HA -0.146 4.503 4.480 0.281 0.000 0.263 337 M C 2.180 178.367 176.300 -0.188 0.000 1.062 337 M CA 1.095 56.285 55.300 -0.183 0.000 1.105 337 M CB -0.957 31.607 32.600 -0.059 0.000 1.385 337 M HN 0.037 nan 8.290 nan 0.000 0.417 338 V N 0.066 119.909 119.914 -0.118 0.000 2.407 338 V HA -0.267 4.022 4.120 0.281 0.000 0.248 338 V C 2.438 178.448 176.094 -0.140 0.000 1.055 338 V CA 1.230 63.476 62.300 -0.090 0.000 1.049 338 V CB -0.687 31.126 31.823 -0.015 0.000 0.662 338 V HN 0.437 nan 8.190 nan 0.000 0.455 339 L N -0.455 120.647 121.223 -0.202 0.000 1.994 339 L HA -0.157 4.352 4.340 0.281 0.000 0.208 339 L C 2.456 179.117 176.870 -0.349 0.000 1.071 339 L CA 1.799 56.485 54.840 -0.256 0.000 0.745 339 L CB -0.228 41.636 42.059 -0.325 0.000 0.892 339 L HN 0.226 nan 8.230 nan 0.000 0.431 340 I N -0.124 120.150 120.570 -0.493 0.000 2.226 340 I HA -0.268 4.071 4.170 0.281 0.000 0.245 340 I C 2.621 178.566 176.117 -0.287 0.000 1.100 340 I CA 1.343 62.391 61.300 -0.421 0.000 1.374 340 I CB -1.424 36.333 38.000 -0.406 0.000 1.057 340 I HN 0.309 nan 8.210 nan 0.000 0.413 341 R N 0.719 121.088 120.500 -0.219 0.000 2.152 341 R HA -0.088 4.420 4.340 0.281 0.000 0.232 341 R C 2.303 178.513 176.300 -0.150 0.000 1.117 341 R CA 1.264 57.274 56.100 -0.150 0.000 0.981 341 R CB -0.263 29.972 30.300 -0.108 0.000 0.870 341 R HN 0.386 nan 8.270 nan 0.000 0.451 342 A N 1.088 123.806 122.820 -0.171 0.000 1.969 342 A HA -0.158 4.331 4.320 0.281 0.000 0.218 342 A C 1.754 179.226 177.584 -0.187 0.000 1.169 342 A CA 1.200 53.149 52.037 -0.146 0.000 0.635 342 A CB -0.069 18.852 19.000 -0.131 0.000 0.810 342 A HN 0.197 nan 8.150 nan 0.000 0.445 343 K N -0.236 119.974 120.400 -0.317 0.000 2.021 343 K HA 0.112 4.600 4.320 0.281 0.000 0.205 343 K C 1.771 178.157 176.600 -0.357 0.000 1.047 343 K CA 1.174 57.146 56.287 -0.526 0.000 0.943 343 K CB -0.349 31.545 32.500 -1.010 0.000 0.725 343 K HN 0.415 nan 8.250 nan 0.000 0.439 344 L N 1.294 122.367 121.223 -0.249 0.000 2.131 344 L HA -0.181 4.328 4.340 0.281 0.000 0.210 344 L C 1.179 178.012 176.870 -0.061 0.000 1.092 344 L CA 0.994 55.763 54.840 -0.117 0.000 0.759 344 L CB -0.423 41.599 42.059 -0.062 0.000 0.903 344 L HN 0.187 nan 8.230 nan 0.000 0.435 345 D N -1.083 119.275 120.400 -0.070 0.000 2.340 345 D HA -0.057 4.752 4.640 0.281 0.000 0.220 345 D C 2.171 178.460 176.300 -0.019 0.000 1.039 345 D CA 0.408 54.385 54.000 -0.040 0.000 0.866 345 D CB 0.412 41.180 40.800 -0.052 0.000 0.913 345 D HN 0.073 nan 8.370 nan 0.000 0.523 346 S N -0.146 115.544 115.700 -0.016 0.000 2.359 346 S HA -0.244 4.395 4.470 0.281 0.000 0.224 346 S C 1.918 176.536 174.600 0.030 0.000 1.035 346 S CA 0.956 59.162 58.200 0.011 0.000 1.018 346 S CB -0.257 62.974 63.200 0.052 0.000 0.876 346 S HN 0.353 nan 8.310 nan 0.000 0.448 347 Y N 1.759 122.015 120.300 -0.073 0.000 2.114 347 Y HA -0.020 4.698 4.550 0.280 0.000 0.284 347 Y C 2.302 178.162 175.900 -0.067 0.000 1.143 347 Y CA 2.000 60.049 58.100 -0.085 0.000 1.135 347 Y CB -0.323 38.057 38.460 -0.133 0.000 0.980 347 Y HN 0.255 nan 8.280 nan 0.000 0.499 348 S N -0.307 115.476 115.700 0.139 0.000 2.660 348 S HA 0.081 4.720 4.470 0.281 0.000 0.227 348 S C 0.652 175.238 174.600 -0.023 0.000 0.948 348 S CA 0.101 58.331 58.200 0.050 0.000 0.948 348 S CB -0.257 62.995 63.200 0.087 0.000 0.779 348 S HN 0.308 nan 8.310 nan 0.000 0.487 396 A N 1.512 124.342 122.820 0.017 0.000 2.584 396 A HA 0.502 4.991 4.320 0.281 0.000 0.239 396 A C -2.101 175.413 177.584 -0.118 0.000 1.043 396 A CA 0.080 52.095 52.037 -0.036 0.000 0.756 396 A CB -1.031 17.972 19.000 0.005 0.000 0.963 396 A HN 0.520 nan 8.150 nan 0.000 0.511 397 P HA 0.423 nan 4.420 nan 0.000 0.269 397 P C 0.181 177.396 177.300 -0.142 0.000 1.209 397 P CA 0.088 63.043 63.100 -0.242 0.000 0.776 397 P CB 0.391 31.831 31.700 -0.433 0.000 0.876 398 R N 3.015 123.459 120.500 -0.093 0.000 2.216 398 R HA 0.439 4.948 4.340 0.281 0.000 0.332 398 R C -0.406 175.842 176.300 -0.088 0.000 1.056 398 R CA -0.391 55.670 56.100 -0.065 0.000 0.901 398 R CB -0.761 29.512 30.300 -0.045 0.000 1.039 398 R HN 0.514 nan 8.270 nan 0.000 0.456 399 L N 2.430 123.599 121.223 -0.089 0.000 2.296 399 L HA 0.684 5.192 4.340 0.281 0.000 0.286 399 L C 0.256 176.979 176.870 -0.246 0.000 1.023 399 L CA -0.791 53.939 54.840 -0.183 0.000 0.812 399 L CB 1.979 43.959 42.059 -0.132 0.000 1.223 399 L HN 0.938 nan 8.230 nan 0.000 0.421 400 S N 1.112 116.551 115.700 -0.436 0.000 2.794 400 S HA 0.827 5.466 4.470 0.281 0.000 0.299 400 S C -1.046 173.104 174.600 -0.750 0.000 1.179 400 S CA -0.816 57.173 58.200 -0.351 0.000 0.838 400 S CB 1.889 65.021 63.200 -0.113 0.000 1.206 400 S HN 0.259 nan 8.310 nan 0.000 0.523 401 F N -0.060 119.876 119.950 -0.024 0.000 2.588 401 F HA 0.578 5.275 4.527 0.282 0.000 0.310 401 F C -0.013 175.773 175.800 -0.023 0.000 1.082 401 F CA -1.077 56.904 58.000 -0.032 0.000 0.929 401 F CB 1.191 40.162 39.000 -0.048 0.000 1.254 401 F HN 0.467 nan 8.300 nan 0.000 0.455 402 L N 0.000 121.307 121.223 0.139 0.000 2.949 402 L HA 0.000 4.509 4.340 0.281 0.000 0.249 402 L CA 0.000 54.886 54.840 0.076 0.000 0.813 402 L CB 0.000 42.089 42.059 0.050 0.000 0.961 402 L HN 0.000 nan 8.230 nan 0.000 0.502