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 3o0g_1_B DATA FIRST_RESID 6 DATA SEQUENCE KLEKIXXXXX GTVFKAXXXX XXEIVALKRV RXXXXXXXXP SSALREICLL DATA SEQUENCE KELKHKNIVR LHDVLHSDKK LTLVFEFCDQ DLKKYFDSCN GDLDPEIVKS DATA SEQUENCE FLFQLLKGLG FCHSRNVLHR DLKPQNLLIN RNGELKLANF GLARAFGIPV DATA SEQUENCE RCYSAEVVTL WYRPPDVLFG AKLYSTSIDM WSAGCIFAEL ANAGRPLFPG DATA SEQUENCE NDVDDQLKRI FRLLGTPTEE QWPSMTKLPD YKPYPMYPAT TSLVNVVPKL DATA SEQUENCE NATGRDLLQN LLKCNPVQRI SAEEALQHPY FSD 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.593 176.600 -0.012 0.000 0.988 6 K CA 0.000 56.242 56.287 -0.074 0.000 0.838 6 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 7 L N 0.823 122.074 121.223 0.047 0.000 2.674 7 L HA 0.480 4.820 4.340 -0.000 0.000 0.182 7 L C 0.688 177.653 176.870 0.158 0.000 1.867 7 L CA -0.923 53.956 54.840 0.065 0.000 2.994 7 L CB -0.290 41.778 42.059 0.015 0.000 2.945 7 L HN 0.534 nan 8.230 nan 0.000 0.729 8 E N 2.081 122.356 120.200 0.124 0.000 2.354 8 E HA 0.068 4.418 4.350 -0.000 0.000 0.269 8 E C -0.854 175.825 176.600 0.133 0.000 1.036 8 E CA -0.510 55.967 56.400 0.127 0.000 0.876 8 E CB 1.370 31.113 29.700 0.072 0.000 1.009 8 E HN 0.343 nan 8.360 nan 0.000 0.416 9 K N 4.220 124.645 120.400 0.042 0.000 2.368 9 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 9 K C 0.146 176.666 176.600 -0.133 0.000 1.035 9 K CA -0.317 55.833 56.287 -0.229 0.000 0.973 9 K CB 0.267 32.589 32.500 -0.297 0.000 0.957 9 K HN 0.633 nan 8.250 nan 0.000 0.474 17 T N -1.787 112.825 114.554 0.097 0.000 2.887 17 T HA 0.702 5.052 4.350 -0.000 0.000 0.288 17 T C -0.320 174.369 174.700 -0.017 0.000 1.021 17 T CA 0.071 62.163 62.100 -0.014 0.000 1.000 17 T CB 1.319 70.129 68.868 -0.096 0.000 1.034 17 T HN 1.930 nan 8.240 nan 0.000 0.467 18 V N 2.506 122.313 119.914 -0.178 0.000 2.483 18 V HA 0.894 5.014 4.120 -0.000 0.000 0.295 18 V C -1.499 174.435 176.094 -0.267 0.000 1.035 18 V CA -0.863 61.407 62.300 -0.050 0.000 0.896 18 V CB 0.623 32.456 31.823 0.017 0.000 0.986 18 V HN 0.808 nan 8.190 nan 0.000 0.447 19 F N 2.636 122.653 119.950 0.111 0.000 2.551 19 F HA 0.581 5.108 4.527 -0.000 0.000 0.316 19 F C 0.199 176.068 175.800 0.115 0.000 1.089 19 F CA -0.867 57.189 58.000 0.093 0.000 0.915 19 F CB 2.175 41.213 39.000 0.064 0.000 1.186 19 F HN 0.590 nan 8.300 nan 0.000 0.456 20 K N 2.117 122.671 120.400 0.256 0.000 2.339 20 K HA 0.710 5.029 4.320 -0.000 0.000 0.286 20 K C -0.787 175.842 176.600 0.049 0.000 1.050 20 K CA 0.031 56.367 56.287 0.082 0.000 0.956 20 K CB 0.501 32.961 32.500 -0.067 0.000 0.990 20 K HN 0.856 nan 8.250 nan 0.000 0.475 29 I N 1.081 121.625 120.570 -0.043 0.000 6.382 29 I HA -0.187 3.982 4.170 -0.000 0.000 0.126 29 I C -0.132 176.001 176.117 0.027 0.000 1.824 29 I CA 0.974 62.222 61.300 -0.085 0.000 2.038 29 I CB -2.569 35.394 38.000 -0.062 0.000 3.480 29 I HN 0.357 nan 8.210 nan 0.000 0.169 30 V N -0.923 119.020 119.914 0.048 0.000 3.141 30 V HA 1.041 5.161 4.120 -0.000 0.000 0.312 30 V C 0.355 176.607 176.094 0.263 0.000 1.157 30 V CA -0.488 61.938 62.300 0.210 0.000 1.041 30 V CB 2.190 34.129 31.823 0.192 0.000 1.071 30 V HN 0.897 nan 8.190 nan 0.000 0.441 31 A N 1.902 124.956 122.820 0.389 0.000 2.276 31 A HA 0.851 5.171 4.320 -0.000 0.000 0.316 31 A C -0.983 176.842 177.584 0.401 0.000 1.229 31 A CA -0.440 51.847 52.037 0.416 0.000 0.851 31 A CB 0.651 19.897 19.000 0.411 0.000 1.165 31 A HN 0.837 nan 8.150 nan 0.000 0.513 32 L N 2.036 123.473 121.223 0.356 0.000 2.317 32 L HA 0.474 4.814 4.340 -0.000 0.000 0.281 32 L C 0.339 177.451 176.870 0.404 0.000 1.024 32 L CA 0.020 55.053 54.840 0.323 0.000 0.810 32 L CB 1.751 43.940 42.059 0.217 0.000 1.240 32 L HN 0.707 nan 8.230 nan 0.000 0.427 33 K N 4.438 125.063 120.400 0.375 0.000 2.389 33 K HA 0.352 4.672 4.320 -0.000 0.000 0.261 33 K C -0.509 176.244 176.600 0.254 0.000 1.014 33 K CA -0.686 55.813 56.287 0.353 0.000 0.920 33 K CB 0.678 33.454 32.500 0.460 0.000 1.149 33 K HN 0.557 nan 8.250 nan 0.000 0.444 34 R N 3.728 124.399 120.500 0.285 0.000 2.265 34 R HA 0.252 4.592 4.340 -0.000 0.000 0.314 34 R C -1.238 175.161 176.300 0.165 0.000 1.053 34 R CA -0.329 55.891 56.100 0.201 0.000 0.931 34 R CB 0.821 31.249 30.300 0.213 0.000 1.024 34 R HN 0.269 nan 8.270 nan 0.000 0.457 35 V N 5.459 125.445 119.914 0.120 0.000 2.483 35 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 35 V C 0.202 176.347 176.094 0.084 0.000 1.027 35 V CA -0.905 61.454 62.300 0.099 0.000 0.855 35 V CB 1.435 33.311 31.823 0.088 0.000 0.995 35 V HN 0.823 nan 8.190 nan 0.000 0.424 46 S N 0.347 116.059 115.700 0.019 0.000 2.407 46 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 46 S C 1.710 176.324 174.600 0.022 0.000 1.036 46 S CA 2.173 60.382 58.200 0.016 0.000 1.013 46 S CB -0.111 63.098 63.200 0.015 0.000 0.820 46 S HN 0.383 nan 8.310 nan 0.000 0.476 47 S N 0.782 116.501 115.700 0.031 0.000 2.453 47 S HA 0.173 4.642 4.470 -0.000 0.000 0.231 47 S C 2.105 176.736 174.600 0.051 0.000 1.005 47 S CA 0.714 58.939 58.200 0.042 0.000 0.949 47 S CB -0.373 62.853 63.200 0.043 0.000 0.774 47 S HN 0.678 nan 8.310 nan 0.000 0.510 48 A N 1.795 124.644 122.820 0.049 0.000 1.930 48 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 48 A C 2.034 179.641 177.584 0.038 0.000 1.175 48 A CA 0.992 53.063 52.037 0.056 0.000 0.627 48 A CB -0.656 18.374 19.000 0.051 0.000 0.815 48 A HN 0.454 nan 8.150 nan 0.000 0.443 49 L N -0.436 120.798 121.223 0.020 0.000 2.046 49 L HA -0.244 4.096 4.340 -0.000 0.000 0.208 49 L C 2.834 179.713 176.870 0.016 0.000 1.077 49 L CA 1.991 56.834 54.840 0.005 0.000 0.747 49 L CB -0.550 41.505 42.059 -0.007 0.000 0.896 49 L HN 0.587 nan 8.230 nan 0.000 0.432 50 R N 0.169 120.687 120.500 0.030 0.000 2.090 50 R HA -0.142 4.198 4.340 -0.000 0.000 0.228 50 R C 1.976 178.310 176.300 0.057 0.000 1.110 50 R CA 1.271 57.395 56.100 0.039 0.000 0.973 50 R CB -0.667 29.660 30.300 0.045 0.000 0.869 50 R HN 0.332 nan 8.270 nan 0.000 0.440 51 E N 1.173 121.419 120.200 0.076 0.000 2.058 51 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 51 E C 1.874 178.514 176.600 0.068 0.000 0.997 51 E CA 1.738 58.203 56.400 0.107 0.000 0.801 51 E CB -0.092 29.698 29.700 0.150 0.000 0.746 51 E HN 0.468 nan 8.360 nan 0.000 0.450 52 I N 0.600 121.196 120.570 0.042 0.000 2.163 52 I HA -0.387 3.783 4.170 -0.000 0.000 0.243 52 I C 2.720 178.833 176.117 -0.006 0.000 1.085 52 I CA 0.969 62.271 61.300 0.004 0.000 1.347 52 I CB -0.423 37.569 38.000 -0.013 0.000 1.044 52 I HN 0.340 nan 8.210 nan 0.000 0.408 53 C N 0.663 119.965 119.300 0.003 0.000 2.398 53 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 53 C C 2.765 177.752 174.990 -0.004 0.000 1.222 53 C CA 0.994 60.012 59.018 -0.001 0.000 1.746 53 C CB -1.063 26.680 27.740 0.006 0.000 2.039 53 C HN 0.446 nan 8.230 nan 0.000 0.470 54 L N -0.637 120.588 121.223 0.004 0.000 2.095 54 L HA -0.081 4.259 4.340 -0.000 0.000 0.204 54 L C 2.414 179.242 176.870 -0.070 0.000 1.080 54 L CA 0.821 55.657 54.840 -0.007 0.000 0.759 54 L CB -0.636 41.450 42.059 0.044 0.000 0.914 54 L HN 0.221 nan 8.230 nan 0.000 0.439 55 L N 0.072 121.235 121.223 -0.102 0.000 2.083 55 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 55 L C 2.384 179.210 176.870 -0.072 0.000 1.083 55 L CA 1.615 56.365 54.840 -0.151 0.000 0.752 55 L CB -0.780 41.222 42.059 -0.096 0.000 0.899 55 L HN 0.129 nan 8.230 nan 0.000 0.433 56 K N -0.427 119.948 120.400 -0.042 0.000 2.362 56 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 56 K C 0.860 177.457 176.600 -0.004 0.000 1.045 56 K CA 0.896 57.170 56.287 -0.021 0.000 0.936 56 K CB 0.080 32.569 32.500 -0.017 0.000 0.747 56 K HN 0.293 nan 8.250 nan 0.000 0.467 57 E N -0.276 119.922 120.200 -0.004 0.000 2.630 57 E HA 0.136 4.486 4.350 -0.000 0.000 0.218 57 E C -0.340 176.300 176.600 0.067 0.000 0.977 57 E CA 0.109 56.521 56.400 0.019 0.000 1.038 57 E CB 0.727 30.425 29.700 -0.003 0.000 1.051 57 E HN 0.159 nan 8.360 nan 0.000 0.487 58 L N 2.064 123.329 121.223 0.069 0.000 2.408 58 L HA 0.328 4.668 4.340 -0.000 0.000 0.257 58 L C -0.379 176.589 176.870 0.163 0.000 1.053 58 L CA -0.462 54.504 54.840 0.208 0.000 0.922 58 L CB 0.712 42.799 42.059 0.046 0.000 1.261 58 L HN -0.395 nan 8.230 nan 0.000 0.458 59 K N 3.038 123.552 120.400 0.189 0.000 2.367 59 K HA 0.538 4.858 4.320 -0.000 0.000 0.263 59 K C -1.025 175.441 176.600 -0.223 0.000 1.000 59 K CA -0.466 55.823 56.287 0.002 0.000 0.891 59 K CB 1.932 34.444 32.500 0.020 0.000 1.117 59 K HN 0.421 nan 8.250 nan 0.000 0.443 60 H N 1.678 120.512 119.070 -0.394 0.000 3.094 60 H HA 0.043 4.599 4.556 -0.000 0.000 0.346 60 H C 0.246 175.401 175.328 -0.288 0.000 1.238 60 H CA -0.291 55.419 56.048 -0.563 0.000 1.209 60 H CB 1.754 30.890 29.762 -1.044 0.000 1.911 60 H HN 0.509 nan 8.280 nan 0.000 0.540 61 K N 1.559 121.620 120.400 -0.565 0.000 2.362 61 K HA 0.011 4.330 4.320 -0.000 0.000 0.200 61 K C 0.005 176.554 176.600 -0.084 0.000 1.046 61 K CA 1.306 57.427 56.287 -0.277 0.000 0.952 61 K CB 0.266 32.581 32.500 -0.307 0.000 0.753 61 K HN 0.243 nan 8.250 nan 0.000 0.466 62 N N 0.774 119.557 118.700 0.139 0.000 2.238 62 N HA 0.145 4.885 4.740 -0.000 0.000 0.222 62 N C -0.816 174.745 175.510 0.084 0.000 1.133 62 N CA 0.017 53.136 53.050 0.115 0.000 0.854 62 N CB 0.731 39.291 38.487 0.121 0.000 1.041 62 N HN 0.144 nan 8.380 nan 0.000 0.510 63 I N 0.947 121.570 120.570 0.089 0.000 2.498 63 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 63 I C 0.392 176.537 176.117 0.047 0.000 1.032 63 I CA -1.058 60.306 61.300 0.106 0.000 1.073 63 I CB 2.049 40.115 38.000 0.109 0.000 1.251 63 I HN -0.305 nan 8.210 nan 0.000 0.426 64 V N 6.760 126.716 119.914 0.070 0.000 2.617 64 V HA -0.004 4.116 4.120 -0.000 0.000 0.304 64 V C 0.564 176.677 176.094 0.031 0.000 1.040 64 V CA 0.134 62.448 62.300 0.024 0.000 1.149 64 V CB 0.499 32.313 31.823 -0.014 0.000 0.914 64 V HN 0.798 nan 8.190 nan 0.000 0.487 65 R N 5.291 125.779 120.500 -0.021 0.000 2.298 65 R HA 0.431 4.770 4.340 -0.000 0.000 0.310 65 R C -0.766 175.462 176.300 -0.121 0.000 1.068 65 R CA -0.413 55.629 56.100 -0.098 0.000 0.957 65 R CB 0.942 31.133 30.300 -0.181 0.000 1.003 65 R HN 0.742 nan 8.270 nan 0.000 0.454 66 L N 4.832 126.010 121.223 -0.074 0.000 2.278 66 L HA 0.261 4.600 4.340 -0.000 0.000 0.287 66 L C -0.027 176.755 176.870 -0.146 0.000 1.072 66 L CA 0.583 55.320 54.840 -0.171 0.000 0.819 66 L CB 0.669 42.637 42.059 -0.153 0.000 1.176 66 L HN 0.873 nan 8.230 nan 0.000 0.435 67 H N 1.739 120.760 119.070 -0.081 0.000 2.451 67 H HA 0.262 4.818 4.556 -0.000 0.000 0.294 67 H C -0.318 174.969 175.328 -0.069 0.000 1.028 67 H CA 0.285 56.303 56.048 -0.049 0.000 1.349 67 H CB 0.739 30.491 29.762 -0.018 0.000 1.444 67 H HN 0.631 nan 8.280 nan 0.000 0.538 68 D N -0.784 119.621 120.400 0.008 0.000 2.623 68 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 68 D C -1.558 174.690 176.300 -0.086 0.000 1.241 68 D CA -0.538 53.446 54.000 -0.026 0.000 0.788 68 D CB 2.377 43.178 40.800 0.000 0.000 1.413 68 D HN -0.190 nan 8.370 nan 0.000 0.429 69 V N 2.319 122.200 119.914 -0.055 0.000 2.443 69 V HA 0.487 4.607 4.120 -0.000 0.000 0.293 69 V C -0.381 175.708 176.094 -0.008 0.000 1.021 69 V CA -0.619 61.651 62.300 -0.050 0.000 0.848 69 V CB 1.406 33.201 31.823 -0.047 0.000 0.998 69 V HN 0.426 nan 8.190 nan 0.000 0.424 70 L N 4.442 125.668 121.223 0.005 0.000 2.313 70 L HA 0.545 4.885 4.340 -0.000 0.000 0.283 70 L C 0.026 176.952 176.870 0.093 0.000 1.013 70 L CA -0.460 54.399 54.840 0.033 0.000 0.816 70 L CB 1.428 43.492 42.059 0.008 0.000 1.236 70 L HN 0.705 nan 8.230 nan 0.000 0.419 71 H N 3.117 122.178 119.070 -0.015 0.000 2.360 71 H HA 0.390 4.945 4.556 -0.000 0.000 0.233 71 H C -1.033 174.289 175.328 -0.010 0.000 1.473 71 H CA -0.293 55.749 56.048 -0.010 0.000 1.352 71 H CB 0.888 30.646 29.762 -0.008 0.000 1.493 71 H HN 0.549 nan 8.280 nan 0.000 0.533 72 S N 2.364 117.983 115.700 -0.133 0.000 2.549 72 S HA 0.173 4.642 4.470 -0.000 0.000 0.297 72 S C 0.117 174.610 174.600 -0.179 0.000 1.115 72 S CA -0.026 58.071 58.200 -0.171 0.000 1.059 72 S CB 1.940 65.090 63.200 -0.084 0.000 1.046 72 S HN 1.010 nan 8.310 nan 0.000 0.506 73 D N 1.596 121.892 120.400 -0.172 0.000 3.955 73 D HA -0.239 4.401 4.640 -0.000 0.000 0.142 73 D C -0.167 176.058 176.300 -0.125 0.000 0.877 73 D CA 1.669 55.600 54.000 -0.115 0.000 1.100 73 D CB -0.562 40.200 40.800 -0.065 0.000 0.533 73 D HN 0.514 nan 8.370 nan 0.000 0.546 74 K N -0.359 120.013 120.400 -0.045 0.000 2.619 74 K HA 0.279 4.599 4.320 -0.000 0.000 0.201 74 K C -0.675 175.967 176.600 0.070 0.000 1.090 74 K CA -0.245 56.056 56.287 0.024 0.000 1.063 74 K CB 0.942 33.460 32.500 0.030 0.000 0.810 74 K HN 0.291 nan 8.250 nan 0.000 0.506 75 K N 1.520 121.950 120.400 0.050 0.000 2.206 75 K HA 0.336 4.656 4.320 -0.000 0.000 0.264 75 K C -1.272 175.400 176.600 0.120 0.000 0.967 75 K CA -0.849 55.479 56.287 0.069 0.000 0.844 75 K CB 0.977 33.494 32.500 0.027 0.000 1.099 75 K HN -0.057 nan 8.250 nan 0.000 0.441 76 L N 3.576 124.872 121.223 0.122 0.000 2.272 76 L HA 0.395 4.735 4.340 -0.000 0.000 0.289 76 L C -1.154 175.763 176.870 0.078 0.000 1.032 76 L CA 0.277 55.186 54.840 0.115 0.000 0.810 76 L CB 1.645 43.752 42.059 0.080 0.000 1.205 76 L HN 0.670 nan 8.230 nan 0.000 0.422 77 T N 6.261 120.849 114.554 0.056 0.000 2.792 77 T HA 0.529 4.878 4.350 -0.000 0.000 0.280 77 T C -0.290 174.401 174.700 -0.014 0.000 0.990 77 T CA -0.433 61.690 62.100 0.039 0.000 0.960 77 T CB 0.945 69.828 68.868 0.025 0.000 0.939 77 T HN 0.389 nan 8.240 nan 0.000 0.439 78 L N 3.248 124.445 121.223 -0.043 0.000 2.275 78 L HA 0.561 4.901 4.340 -0.000 0.000 0.288 78 L C -0.328 176.334 176.870 -0.346 0.000 1.046 78 L CA -1.092 53.590 54.840 -0.264 0.000 0.805 78 L CB 1.283 43.121 42.059 -0.369 0.000 1.193 78 L HN 0.339 nan 8.230 nan 0.000 0.426 79 V N 3.911 123.601 119.914 -0.374 0.000 2.333 79 V HA 0.381 4.501 4.120 -0.000 0.000 0.274 79 V C -0.134 175.758 176.094 -0.337 0.000 1.028 79 V CA -0.299 61.880 62.300 -0.202 0.000 0.851 79 V CB 0.725 32.527 31.823 -0.035 0.000 1.000 79 V HN 0.398 nan 8.190 nan 0.000 0.456 80 F N 1.995 121.973 119.950 0.047 0.000 2.497 80 F HA 0.500 5.026 4.527 -0.000 0.000 0.331 80 F C 0.908 176.691 175.800 -0.028 0.000 1.060 80 F CA -1.111 56.861 58.000 -0.046 0.000 0.989 80 F CB 0.961 39.957 39.000 -0.007 0.000 1.245 80 F HN 0.605 nan 8.300 nan 0.000 0.486 81 E N 0.787 120.995 120.200 0.014 0.000 2.415 81 E HA 0.068 4.417 4.350 -0.000 0.000 0.262 81 E C -1.260 175.471 176.600 0.219 0.000 1.038 81 E CA -0.344 56.125 56.400 0.116 0.000 0.921 81 E CB 0.708 30.420 29.700 0.020 0.000 0.950 81 E HN 0.537 nan 8.360 nan 0.000 0.438 82 F N 2.556 122.569 119.950 0.106 0.000 2.404 82 F HA 0.356 4.883 4.527 -0.000 0.000 0.345 82 F C -0.789 175.035 175.800 0.041 0.000 1.110 82 F CA -0.650 57.395 58.000 0.075 0.000 1.130 82 F CB 0.785 39.833 39.000 0.080 0.000 1.129 82 F HN 0.506 nan 8.300 nan 0.000 0.500 83 C N 6.112 124.929 119.300 -0.805 0.000 2.435 83 C HA 0.271 4.731 4.460 -0.000 0.000 0.333 83 C C 1.255 175.605 174.990 -1.066 0.000 1.202 83 C CA -0.713 57.900 59.018 -0.676 0.000 1.830 83 C CB 1.496 29.001 27.740 -0.393 0.000 2.326 83 C HN 0.838 nan 8.230 nan 0.000 0.507 84 D N 0.458 120.552 120.400 -0.511 0.000 2.117 84 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 84 D C 0.793 176.974 176.300 -0.198 0.000 0.987 84 D CA 1.483 55.326 54.000 -0.262 0.000 0.829 84 D CB 0.282 41.056 40.800 -0.043 0.000 0.961 84 D HN 0.845 nan 8.370 nan 0.000 0.460 85 Q N 0.253 119.934 119.800 -0.200 0.000 2.685 85 Q HA 0.336 4.676 4.340 -0.000 0.000 0.301 85 Q C -1.841 174.058 176.000 -0.168 0.000 0.924 85 Q CA -0.945 54.784 55.803 -0.124 0.000 0.755 85 Q CB 1.593 30.320 28.738 -0.020 0.000 1.470 85 Q HN -0.097 nan 8.270 nan 0.000 0.434 86 D N -0.007 120.314 120.400 -0.132 0.000 2.440 86 D HA 0.224 4.864 4.640 -0.000 0.000 0.258 86 D C 0.604 176.795 176.300 -0.182 0.000 1.092 86 D CA -0.862 53.032 54.000 -0.176 0.000 1.016 86 D CB 0.861 41.571 40.800 -0.149 0.000 1.141 86 D HN 0.479 nan 8.370 nan 0.000 0.552 87 L N -0.320 120.735 121.223 -0.280 0.000 2.141 87 L HA 0.019 4.358 4.340 -0.000 0.000 0.209 87 L C 1.888 178.540 176.870 -0.364 0.000 1.094 87 L CA 1.767 56.352 54.840 -0.425 0.000 0.763 87 L CB -0.867 40.873 42.059 -0.531 0.000 0.908 87 L HN 0.428 nan 8.230 nan 0.000 0.437 88 K N 0.226 120.553 120.400 -0.122 0.000 2.009 88 K HA -0.221 4.099 4.320 -0.000 0.000 0.210 88 K C 2.265 178.924 176.600 0.098 0.000 1.049 88 K CA 1.789 58.120 56.287 0.074 0.000 0.929 88 K CB -0.295 32.252 32.500 0.077 0.000 0.714 88 K HN 0.272 nan 8.250 nan 0.000 0.440 89 K N -1.095 119.329 120.400 0.040 0.000 2.097 89 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 89 K C 2.168 178.810 176.600 0.069 0.000 1.049 89 K CA 1.391 57.711 56.287 0.054 0.000 0.933 89 K CB -0.290 32.228 32.500 0.030 0.000 0.717 89 K HN 0.176 nan 8.250 nan 0.000 0.442 90 Y N 0.691 120.945 120.300 -0.077 0.000 2.097 90 Y HA -0.272 4.277 4.550 -0.000 0.000 0.282 90 Y C 1.747 177.687 175.900 0.067 0.000 1.152 90 Y CA 2.004 60.071 58.100 -0.055 0.000 1.136 90 Y CB -0.522 37.842 38.460 -0.162 0.000 0.975 90 Y HN 0.037 nan 8.280 nan 0.000 0.498 91 F N 0.285 120.337 119.950 0.171 0.000 2.091 91 F HA -0.349 4.178 4.527 -0.000 0.000 0.299 91 F C 2.280 178.073 175.800 -0.011 0.000 1.103 91 F CA 1.167 59.218 58.000 0.084 0.000 1.228 91 F CB -0.331 38.739 39.000 0.116 0.000 0.984 91 F HN 0.113 nan 8.300 nan 0.000 0.477 92 D N -0.240 120.280 120.400 0.200 0.000 2.263 92 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 92 D C 2.239 178.551 176.300 0.019 0.000 0.971 92 D CA 1.538 55.592 54.000 0.091 0.000 0.867 92 D CB -0.297 40.550 40.800 0.079 0.000 0.929 92 D HN 0.278 nan 8.370 nan 0.000 0.492 93 S N -0.310 115.368 115.700 -0.038 0.000 2.527 93 S HA -0.063 4.406 4.470 -0.000 0.000 0.222 93 S C 1.766 176.289 174.600 -0.129 0.000 0.985 93 S CA 0.377 58.521 58.200 -0.094 0.000 0.921 93 S CB -0.348 62.770 63.200 -0.137 0.000 0.772 93 S HN 0.383 nan 8.310 nan 0.000 0.529 94 C N -0.452 118.769 119.300 -0.132 0.000 3.245 94 C HA 0.605 5.065 4.460 -0.000 0.000 0.254 94 C C 0.385 175.359 174.990 -0.026 0.000 1.931 94 C CA -0.528 58.426 59.018 -0.107 0.000 1.726 94 C CB -1.615 26.006 27.740 -0.198 0.000 3.348 94 C HN 0.449 nan 8.230 nan 0.000 0.458 95 N N 1.008 119.703 118.700 -0.007 0.000 2.741 95 N HA -0.119 4.621 4.740 -0.000 0.000 0.250 95 N C 1.084 176.595 175.510 0.001 0.000 1.115 95 N CA 1.792 54.840 53.050 -0.002 0.000 0.724 95 N CB -1.455 37.025 38.487 -0.012 0.000 1.090 95 N HN 1.962 nan 8.380 nan 0.000 0.558 96 G N -0.443 108.383 108.800 0.043 0.000 2.233 96 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.270 96 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.270 96 G C -0.307 174.599 174.900 0.010 0.000 1.011 96 G CA 0.616 45.717 45.100 0.001 0.000 0.762 96 G HN 0.756 nan 8.290 nan 0.000 0.511 97 D N -0.041 120.395 120.400 0.060 0.000 2.462 97 D HA 0.519 5.159 4.640 -0.000 0.000 0.249 97 D C 0.074 176.428 176.300 0.089 0.000 1.117 97 D CA -0.619 53.407 54.000 0.044 0.000 0.900 97 D CB 0.340 41.144 40.800 0.008 0.000 1.039 97 D HN 0.029 nan 8.370 nan 0.000 0.516 98 L N 2.528 123.833 121.223 0.137 0.000 2.334 98 L HA 0.312 4.652 4.340 -0.000 0.000 0.277 98 L C 0.788 177.704 176.870 0.077 0.000 1.075 98 L CA -0.518 54.415 54.840 0.155 0.000 0.804 98 L CB 1.150 43.350 42.059 0.236 0.000 1.174 98 L HN 0.320 nan 8.230 nan 0.000 0.438 99 D N 3.975 124.402 120.400 0.045 0.000 2.455 99 D HA 0.017 4.657 4.640 -0.000 0.000 0.241 99 D C -1.719 174.591 176.300 0.016 0.000 1.138 99 D CA -1.092 52.918 54.000 0.018 0.000 0.877 99 D CB 1.751 42.550 40.800 -0.001 0.000 1.187 99 D HN 0.301 nan 8.370 nan 0.000 0.451 100 P HA -0.134 nan 4.420 nan 0.000 0.220 100 P C 0.828 178.145 177.300 0.027 0.000 1.144 100 P CA 0.888 64.019 63.100 0.052 0.000 0.800 100 P CB 0.327 32.055 31.700 0.046 0.000 0.772 101 E N -0.926 119.262 120.200 -0.020 0.000 2.216 101 E HA -0.017 4.333 4.350 -0.000 0.000 0.192 101 E C 2.011 178.553 176.600 -0.097 0.000 0.988 101 E CA 0.698 57.066 56.400 -0.055 0.000 0.834 101 E CB -0.416 29.248 29.700 -0.061 0.000 0.772 101 E HN 0.368 nan 8.360 nan 0.000 0.479 102 I N 0.311 120.793 120.570 -0.148 0.000 2.406 102 I HA -0.175 3.994 4.170 -0.000 0.000 0.249 102 I C 2.282 178.170 176.117 -0.382 0.000 1.122 102 I CA 0.320 61.393 61.300 -0.379 0.000 1.431 102 I CB -0.094 37.648 38.000 -0.430 0.000 1.087 102 I HN -0.099 nan 8.210 nan 0.000 0.424 103 V N 1.285 121.153 119.914 -0.076 0.000 2.282 103 V HA -0.358 3.761 4.120 -0.000 0.000 0.249 103 V C 2.552 178.793 176.094 0.245 0.000 1.057 103 V CA 2.132 64.523 62.300 0.153 0.000 1.032 103 V CB -0.699 31.284 31.823 0.267 0.000 0.645 103 V HN 0.420 nan 8.190 nan 0.000 0.447 104 K N -0.275 120.247 120.400 0.204 0.000 2.057 104 K HA -0.185 4.134 4.320 -0.000 0.000 0.206 104 K C 2.534 179.301 176.600 0.279 0.000 1.050 104 K CA 1.630 58.067 56.287 0.249 0.000 0.935 104 K CB -0.324 32.147 32.500 -0.048 0.000 0.715 104 K HN 0.398 nan 8.250 nan 0.000 0.439 105 S N -0.160 115.594 115.700 0.091 0.000 2.359 105 S HA -0.140 4.329 4.470 -0.000 0.000 0.224 105 S C 1.818 176.588 174.600 0.283 0.000 1.035 105 S CA 1.159 59.422 58.200 0.105 0.000 1.018 105 S CB -0.353 62.824 63.200 -0.039 0.000 0.876 105 S HN 0.313 nan 8.310 nan 0.000 0.448 106 F N 1.189 121.186 119.950 0.077 0.000 2.134 106 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 106 F C 2.142 177.965 175.800 0.037 0.000 1.097 106 F CA 0.404 58.411 58.000 0.013 0.000 1.264 106 F CB -1.377 37.602 39.000 -0.035 0.000 1.001 106 F HN 0.270 nan 8.300 nan 0.000 0.479 107 L N -0.769 120.636 121.223 0.304 0.000 2.027 107 L HA -0.182 4.157 4.340 -0.000 0.000 0.206 107 L C 2.329 179.290 176.870 0.151 0.000 1.074 107 L CA 1.438 56.379 54.840 0.169 0.000 0.745 107 L CB -1.183 40.894 42.059 0.030 0.000 0.898 107 L HN 0.055 nan 8.230 nan 0.000 0.433 108 F N 0.276 120.247 119.950 0.035 0.000 2.091 108 F HA -0.314 4.213 4.527 -0.000 0.000 0.299 108 F C 2.515 178.190 175.800 -0.209 0.000 1.103 108 F CA 2.216 59.991 58.000 -0.375 0.000 1.228 108 F CB -0.298 38.457 39.000 -0.410 0.000 0.984 108 F HN 0.228 nan 8.300 nan 0.000 0.477 109 Q N -0.461 119.366 119.800 0.045 0.000 2.079 109 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 109 Q C 2.193 178.121 176.000 -0.119 0.000 0.974 109 Q CA 1.497 57.282 55.803 -0.029 0.000 0.840 109 Q CB -0.475 28.308 28.738 0.075 0.000 0.898 109 Q HN 0.471 nan 8.270 nan 0.000 0.430 110 L N 0.834 121.997 121.223 -0.100 0.000 2.012 110 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 110 L C 1.935 178.693 176.870 -0.186 0.000 1.073 110 L CA 1.733 56.488 54.840 -0.143 0.000 0.748 110 L CB -0.495 41.494 42.059 -0.116 0.000 0.891 110 L HN 0.186 nan 8.230 nan 0.000 0.431 111 L N -0.800 120.296 121.223 -0.212 0.000 2.083 111 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 111 L C 2.654 179.343 176.870 -0.303 0.000 1.083 111 L CA 0.926 55.620 54.840 -0.243 0.000 0.752 111 L CB -0.777 41.137 42.059 -0.241 0.000 0.899 111 L HN 0.207 nan 8.230 nan 0.000 0.433 112 K N 0.394 120.556 120.400 -0.396 0.000 2.026 112 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 112 K C 2.118 178.536 176.600 -0.303 0.000 1.048 112 K CA 1.549 57.631 56.287 -0.341 0.000 0.929 112 K CB -0.857 31.453 32.500 -0.316 0.000 0.713 112 K HN 0.383 nan 8.250 nan 0.000 0.439 113 G N 1.407 110.058 108.800 -0.249 0.000 2.404 113 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 113 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 113 G C 1.596 176.388 174.900 -0.181 0.000 1.174 113 G CA 0.400 45.355 45.100 -0.241 0.000 0.780 113 G HN 0.152 nan 8.290 nan 0.000 0.537 114 L N 1.625 122.712 121.223 -0.225 0.000 1.989 114 L HA 0.087 4.426 4.340 -0.000 0.000 0.211 114 L C 2.978 179.576 176.870 -0.453 0.000 1.071 114 L CA 2.264 56.895 54.840 -0.348 0.000 0.749 114 L CB -1.119 40.734 42.059 -0.344 0.000 0.890 114 L HN 0.216 nan 8.230 nan 0.000 0.431 115 G N -1.569 107.065 108.800 -0.275 0.000 2.475 115 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.220 115 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.220 115 G C 1.610 176.471 174.900 -0.066 0.000 1.125 115 G CA 0.999 46.019 45.100 -0.134 0.000 0.755 115 G HN 0.442 nan 8.290 nan 0.000 0.565 116 F N 1.088 120.880 119.950 -0.263 0.000 2.113 116 F HA -0.091 4.436 4.527 -0.001 0.000 0.297 116 F C 2.801 178.549 175.800 -0.087 0.000 1.103 116 F CA 1.327 59.191 58.000 -0.227 0.000 1.248 116 F CB -0.567 38.128 39.000 -0.508 0.000 0.999 116 F HN 0.200 nan 8.300 nan 0.000 0.475 117 C N 0.446 119.729 119.300 -0.027 0.000 2.388 117 C HA -0.253 4.207 4.460 -0.000 0.000 0.277 117 C C 2.692 177.744 174.990 0.103 0.000 1.210 117 C CA 1.792 60.833 59.018 0.039 0.000 1.743 117 C CB -1.796 26.056 27.740 0.186 0.000 2.047 117 C HN 0.569 nan 8.230 nan 0.000 0.458 118 H N 0.761 119.883 119.070 0.087 0.000 2.352 118 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 118 H C 2.478 177.861 175.328 0.092 0.000 1.097 118 H CA 1.638 57.790 56.048 0.174 0.000 1.311 118 H CB -0.225 29.611 29.762 0.124 0.000 1.377 118 H HN 0.618 nan 8.280 nan 0.000 0.504 119 S N 0.702 116.449 115.700 0.078 0.000 2.469 119 S HA -0.080 4.390 4.470 -0.000 0.000 0.238 119 S C 1.753 176.256 174.600 -0.163 0.000 0.998 119 S CA 0.725 58.900 58.200 -0.043 0.000 0.957 119 S CB 0.103 63.251 63.200 -0.088 0.000 0.764 119 S HN 0.236 nan 8.310 nan 0.000 0.514 120 R N 1.155 121.509 120.500 -0.244 0.000 2.427 120 R HA 0.304 4.644 4.340 -0.000 0.000 0.262 120 R C -0.271 175.893 176.300 -0.228 0.000 0.943 120 R CA 0.062 55.994 56.100 -0.281 0.000 1.081 120 R CB -1.242 28.801 30.300 -0.428 0.000 1.166 120 R HN 0.506 nan 8.270 nan 0.000 0.534 121 N N -0.639 117.901 118.700 -0.266 0.000 2.758 121 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 121 N C -1.385 173.920 175.510 -0.341 0.000 1.076 121 N CA 0.641 53.245 53.050 -0.743 0.000 0.696 121 N CB -0.976 37.022 38.487 -0.815 0.000 0.979 121 N HN -0.062 nan 8.380 nan 0.000 0.550 122 V N 0.804 120.840 119.914 0.202 0.000 2.487 122 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 122 V C 0.313 176.747 176.094 0.568 0.000 1.028 122 V CA -0.761 61.757 62.300 0.363 0.000 0.860 122 V CB 1.973 33.946 31.823 0.250 0.000 0.991 122 V HN 0.126 nan 8.190 nan 0.000 0.427 123 L N 4.004 125.530 121.223 0.506 0.000 2.307 123 L HA 0.483 4.823 4.340 -0.000 0.000 0.282 123 L C 1.308 178.350 176.870 0.288 0.000 1.051 123 L CA -0.587 54.468 54.840 0.360 0.000 0.804 123 L CB 1.155 43.353 42.059 0.232 0.000 1.197 123 L HN 0.754 nan 8.230 nan 0.000 0.431 124 H N 4.285 123.438 119.070 0.139 0.000 2.329 124 H HA 0.061 4.616 4.556 -0.000 0.000 0.306 124 H C 0.616 175.910 175.328 -0.057 0.000 1.062 124 H CA 1.152 57.163 56.048 -0.062 0.000 1.364 124 H CB 0.574 30.198 29.762 -0.230 0.000 1.409 124 H HN 0.601 nan 8.280 nan 0.000 0.519 125 R N 0.024 120.620 120.500 0.160 0.000 3.951 125 R HA -0.172 4.168 4.340 -0.000 0.000 0.352 125 R C -0.661 175.682 176.300 0.072 0.000 1.178 125 R CA 1.013 57.157 56.100 0.072 0.000 0.949 125 R CB -1.766 28.562 30.300 0.046 0.000 1.452 125 R HN 0.336 nan 8.270 nan 0.000 0.540 126 D N 0.203 120.747 120.400 0.240 0.000 2.996 126 D HA 0.201 4.841 4.640 -0.000 0.000 0.343 126 D C -0.403 175.958 176.300 0.103 0.000 1.574 126 D CA -0.198 53.883 54.000 0.135 0.000 0.773 126 D CB 0.380 41.187 40.800 0.011 0.000 1.241 126 D HN 0.102 nan 8.370 nan 0.000 0.469 127 L N 2.048 123.257 121.223 -0.022 0.000 2.418 127 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 127 L C 0.387 177.042 176.870 -0.357 0.000 1.135 127 L CA 0.572 55.255 54.840 -0.262 0.000 0.870 127 L CB 0.353 42.272 42.059 -0.232 0.000 1.154 127 L HN 0.146 nan 8.230 nan 0.000 0.462 128 K N 2.542 122.664 120.400 -0.465 0.000 2.625 128 K HA 0.381 4.700 4.320 -0.000 0.000 0.284 128 K C -2.797 173.551 176.600 -0.421 0.000 0.984 128 K CA -1.495 54.343 56.287 -0.748 0.000 0.865 128 K CB 1.291 33.454 32.500 -0.561 0.000 1.468 128 K HN -0.093 nan 8.250 nan 0.000 0.407 129 P HA -0.280 nan 4.420 nan 0.000 0.217 129 P C 0.802 178.001 177.300 -0.169 0.000 1.151 129 P CA 1.533 64.536 63.100 -0.162 0.000 0.849 129 P CB 0.091 31.811 31.700 0.033 0.000 0.787 130 Q N -1.661 118.059 119.800 -0.133 0.000 2.369 130 Q HA -0.046 4.293 4.340 -0.000 0.000 0.206 130 Q C 0.707 176.617 176.000 -0.150 0.000 0.963 130 Q CA 1.089 56.822 55.803 -0.118 0.000 0.894 130 Q CB -0.905 27.785 28.738 -0.080 0.000 0.965 130 Q HN 0.337 nan 8.270 nan 0.000 0.475 131 N N 0.158 118.750 118.700 -0.180 0.000 2.235 131 N HA 0.153 4.892 4.740 -0.000 0.000 0.209 131 N C -0.860 174.513 175.510 -0.228 0.000 1.122 131 N CA 0.031 52.972 53.050 -0.182 0.000 0.845 131 N CB 0.532 38.930 38.487 -0.148 0.000 1.004 131 N HN 0.086 nan 8.380 nan 0.000 0.499 132 L N 1.532 122.603 121.223 -0.253 0.000 2.294 132 L HA 0.447 4.787 4.340 -0.000 0.000 0.283 132 L C -0.331 176.353 176.870 -0.310 0.000 1.015 132 L CA -0.365 54.300 54.840 -0.293 0.000 0.831 132 L CB 1.174 43.036 42.059 -0.329 0.000 1.217 132 L HN -0.102 nan 8.230 nan 0.000 0.420 133 L N 4.480 125.530 121.223 -0.288 0.000 2.307 133 L HA 0.580 4.920 4.340 -0.000 0.000 0.282 133 L C -0.443 176.223 176.870 -0.339 0.000 1.051 133 L CA -0.554 54.113 54.840 -0.289 0.000 0.804 133 L CB 1.478 43.387 42.059 -0.250 0.000 1.197 133 L HN 0.307 nan 8.230 nan 0.000 0.431 134 I N 2.411 122.779 120.570 -0.337 0.000 2.436 134 I HA 0.338 4.507 4.170 -0.000 0.000 0.289 134 I C -0.282 175.718 176.117 -0.196 0.000 1.010 134 I CA -0.454 60.633 61.300 -0.355 0.000 1.098 134 I CB 1.544 39.237 38.000 -0.511 0.000 1.266 134 I HN 0.694 nan 8.210 nan 0.000 0.434 135 N N 4.584 123.202 118.700 -0.136 0.000 2.489 135 N HA 0.371 5.111 4.740 -0.000 0.000 0.284 135 N C 1.041 176.555 175.510 0.006 0.000 1.158 135 N CA -0.832 52.179 53.050 -0.064 0.000 0.965 135 N CB 1.776 40.233 38.487 -0.049 0.000 1.195 135 N HN 0.388 nan 8.380 nan 0.000 0.506 136 R N 0.855 121.376 120.500 0.034 0.000 2.117 136 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 136 R C 1.050 177.391 176.300 0.067 0.000 1.143 136 R CA 1.297 57.438 56.100 0.067 0.000 0.968 136 R CB -0.438 29.901 30.300 0.064 0.000 0.863 136 R HN 0.663 nan 8.270 nan 0.000 0.444 137 N N -0.228 118.500 118.700 0.047 0.000 2.550 137 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 137 N C 1.111 176.654 175.510 0.055 0.000 1.110 137 N CA 1.161 54.238 53.050 0.044 0.000 0.912 137 N CB 0.378 38.883 38.487 0.029 0.000 0.968 137 N HN 0.378 nan 8.380 nan 0.000 0.448 138 G N 0.524 109.368 108.800 0.073 0.000 2.144 138 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 138 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 138 G C -0.492 174.481 174.900 0.121 0.000 0.988 138 G CA -0.357 44.820 45.100 0.128 0.000 0.659 138 G HN 0.431 nan 8.290 nan 0.000 0.522 139 E N -0.172 120.048 120.200 0.034 0.000 2.316 139 E HA 0.504 4.853 4.350 -0.000 0.000 0.275 139 E C 0.053 176.596 176.600 -0.094 0.000 1.029 139 E CA -0.308 56.087 56.400 -0.007 0.000 0.871 139 E CB 1.613 31.298 29.700 -0.024 0.000 1.022 139 E HN 0.373 nan 8.360 nan 0.000 0.418 140 L N 3.402 124.557 121.223 -0.112 0.000 2.322 140 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 140 L C -1.029 175.744 176.870 -0.161 0.000 1.014 140 L CA -0.471 54.225 54.840 -0.241 0.000 0.815 140 L CB 0.685 42.554 42.059 -0.317 0.000 1.247 140 L HN 0.390 nan 8.230 nan 0.000 0.421 141 K N 4.953 125.244 120.400 -0.182 0.000 2.378 141 K HA 0.420 4.739 4.320 -0.000 0.000 0.252 141 K C -1.441 175.083 176.600 -0.125 0.000 0.931 141 K CA -0.908 55.310 56.287 -0.114 0.000 0.794 141 K CB 2.535 34.981 32.500 -0.090 0.000 1.181 141 K HN 0.383 nan 8.250 nan 0.000 0.425 142 L N 2.545 123.730 121.223 -0.065 0.000 2.331 142 L HA 0.518 4.858 4.340 -0.000 0.000 0.278 142 L C -0.691 176.224 176.870 0.076 0.000 1.106 142 L CA 0.475 55.266 54.840 -0.083 0.000 0.824 142 L CB 0.761 42.766 42.059 -0.089 0.000 1.142 142 L HN 0.834 nan 8.230 nan 0.000 0.443 143 A N 3.848 126.662 122.820 -0.011 0.000 2.437 143 A HA 0.656 4.976 4.320 -0.000 0.000 0.288 143 A C -0.207 177.414 177.584 0.061 0.000 1.201 143 A CA -0.492 51.582 52.037 0.062 0.000 0.795 143 A CB 0.814 19.743 19.000 -0.119 0.000 1.359 143 A HN 0.867 nan 8.150 nan 0.000 0.435 144 N N -1.407 117.316 118.700 0.039 0.000 2.522 144 N HA -0.150 4.589 4.740 -0.000 0.000 0.281 144 N C -1.085 174.355 175.510 -0.116 0.000 1.267 144 N CA 0.519 53.557 53.050 -0.020 0.000 0.675 144 N CB -1.284 37.159 38.487 -0.073 0.000 0.890 144 N HN 0.562 nan 8.380 nan 0.000 0.542 145 F N 0.266 120.156 119.950 -0.100 0.000 2.819 145 F HA 0.392 4.919 4.527 -0.000 0.000 0.294 145 F C 2.028 177.765 175.800 -0.105 0.000 1.166 145 F CA 0.187 58.084 58.000 -0.172 0.000 1.374 145 F CB 0.277 39.254 39.000 -0.037 0.000 0.956 145 F HN 0.478 nan 8.300 nan 0.000 0.509 146 G N -0.295 108.512 108.800 0.012 0.000 2.448 146 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.219 146 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.219 146 G C 1.392 176.291 174.900 -0.001 0.000 1.127 146 G CA 0.744 45.860 45.100 0.026 0.000 0.766 146 G HN 0.276 nan 8.290 nan 0.000 0.552 147 L N 0.395 121.572 121.223 -0.076 0.000 2.693 147 L HA 0.524 4.864 4.340 -0.000 0.000 0.235 147 L C 1.642 178.497 176.870 -0.026 0.000 1.127 147 L CA -0.564 54.249 54.840 -0.045 0.000 0.914 147 L CB 0.081 42.103 42.059 -0.061 0.000 1.193 147 L HN 0.194 nan 8.230 nan 0.000 0.502 148 A N 0.923 123.710 122.820 -0.054 0.000 2.425 148 A HA 0.555 4.875 4.320 -0.000 0.000 0.242 148 A C 0.445 178.117 177.584 0.147 0.000 1.077 148 A CA -0.045 52.024 52.037 0.054 0.000 0.781 148 A CB 0.180 19.289 19.000 0.181 0.000 1.020 148 A HN 0.429 nan 8.150 nan 0.000 0.494 149 R N -0.095 120.530 120.500 0.208 0.000 2.692 149 R HA 0.683 5.022 4.340 -0.000 0.000 0.269 149 R C -0.582 175.874 176.300 0.260 0.000 1.030 149 R CA -0.247 55.978 56.100 0.208 0.000 0.882 149 R CB 1.050 31.472 30.300 0.203 0.000 1.250 149 R HN 1.105 nan 8.270 nan 0.000 0.465 150 A N 1.659 124.591 122.820 0.186 0.000 2.386 150 A HA 0.572 4.892 4.320 -0.000 0.000 0.248 150 A C -0.526 177.225 177.584 0.278 0.000 1.082 150 A CA -0.331 51.795 52.037 0.148 0.000 0.789 150 A CB -0.076 18.944 19.000 0.033 0.000 1.025 150 A HN 0.615 nan 8.150 nan 0.000 0.490 151 F N -1.179 118.851 119.950 0.133 0.000 2.603 151 F HA 0.824 5.350 4.527 -0.000 0.000 0.317 151 F C 0.577 176.434 175.800 0.095 0.000 1.066 151 F CA -0.221 57.884 58.000 0.175 0.000 0.941 151 F CB 1.434 40.559 39.000 0.209 0.000 1.291 151 F HN 1.190 nan 8.300 nan 0.000 0.472 152 G N 1.564 110.477 108.800 0.189 0.000 4.020 152 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.195 152 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.195 152 G C -0.282 174.650 174.900 0.052 0.000 1.819 152 G CA -0.341 44.782 45.100 0.039 0.000 1.109 152 G HN 0.829 nan 8.290 nan 0.000 0.385 153 I N 4.395 124.974 120.570 0.015 0.000 2.919 153 I HA 0.121 4.290 4.170 -0.000 0.000 0.299 153 I C -1.669 174.467 176.117 0.032 0.000 1.221 153 I CA -0.769 60.536 61.300 0.009 0.000 1.424 153 I CB 0.743 38.736 38.000 -0.013 0.000 1.358 153 I HN 0.045 nan 8.210 nan 0.000 0.551 154 P HA -0.037 nan 4.420 nan 0.000 0.253 154 P C -0.718 176.588 177.300 0.009 0.000 1.170 154 P CA 0.338 63.460 63.100 0.036 0.000 0.806 154 P CB 0.132 31.846 31.700 0.023 0.000 0.775 155 V N 5.177 125.094 119.914 0.005 0.000 2.667 155 V HA 0.260 4.379 4.120 -0.000 0.000 0.308 155 V C 1.836 177.888 176.094 -0.069 0.000 1.048 155 V CA -0.550 61.704 62.300 -0.078 0.000 0.928 155 V CB 1.943 33.632 31.823 -0.223 0.000 1.004 155 V HN 0.470 nan 8.190 nan 0.000 0.444 156 R N 1.558 122.007 120.500 -0.085 0.000 2.103 156 R HA -0.115 4.224 4.340 -0.000 0.000 0.234 156 R C 0.545 176.813 176.300 -0.052 0.000 1.132 156 R CA 2.155 58.221 56.100 -0.056 0.000 0.925 156 R CB -0.117 30.150 30.300 -0.056 0.000 0.842 156 R HN 0.924 nan 8.270 nan 0.000 0.430 157 C N -5.182 114.040 119.300 -0.130 0.000 3.231 157 C HA 0.544 5.003 4.460 -0.000 0.000 0.343 157 C C -1.543 173.296 174.990 -0.252 0.000 1.349 157 C CA -1.795 57.179 59.018 -0.073 0.000 1.209 157 C CB 0.483 28.222 27.740 -0.002 0.000 1.475 157 C HN 0.256 nan 8.230 nan 0.000 0.460 158 Y N 0.449 120.669 120.300 -0.132 0.000 2.524 158 Y HA 0.703 5.253 4.550 -0.000 0.000 0.344 158 Y C 0.804 176.717 175.900 0.021 0.000 1.012 158 Y CA -0.295 57.730 58.100 -0.125 0.000 1.068 158 Y CB 1.665 39.843 38.460 -0.470 0.000 1.249 158 Y HN 0.941 nan 8.280 nan 0.000 0.468 159 S N 0.732 116.578 115.700 0.243 0.000 2.564 159 S HA 0.405 4.874 4.470 -0.000 0.000 0.278 159 S C 0.795 175.584 174.600 0.315 0.000 1.333 159 S CA 0.080 58.409 58.200 0.215 0.000 1.048 159 S CB 0.558 63.851 63.200 0.156 0.000 0.900 159 S HN 0.840 nan 8.310 nan 0.000 0.505 160 A N 3.853 126.810 122.820 0.229 0.000 2.275 160 A HA 0.247 4.567 4.320 -0.000 0.000 0.212 160 A C 0.808 178.450 177.584 0.096 0.000 1.201 160 A CA -0.069 52.084 52.037 0.193 0.000 0.843 160 A CB -0.008 19.090 19.000 0.163 0.000 0.873 160 A HN 0.813 nan 8.150 nan 0.000 0.492 161 E N 1.163 121.420 120.200 0.095 0.000 2.392 161 E HA 0.227 4.577 4.350 -0.000 0.000 0.307 161 E C -0.377 176.252 176.600 0.049 0.000 1.505 161 E CA 0.121 56.555 56.400 0.057 0.000 1.716 161 E CB -0.332 29.400 29.700 0.052 0.000 1.450 161 E HN 0.454 nan 8.360 nan 0.000 0.484 162 V N -3.488 116.444 119.914 0.030 0.000 3.040 162 V HA 0.653 4.772 4.120 -0.000 0.000 0.312 162 V C 0.073 176.157 176.094 -0.017 0.000 1.115 162 V CA -1.203 61.106 62.300 0.014 0.000 0.998 162 V CB 2.029 33.869 31.823 0.029 0.000 1.042 162 V HN 0.048 nan 8.190 nan 0.000 0.433 163 V N 0.098 120.013 119.914 0.002 0.000 3.456 163 V HA -0.157 3.963 4.120 -0.000 0.000 0.495 163 V C 0.466 176.591 176.094 0.053 0.000 0.682 163 V CA 0.677 62.999 62.300 0.036 0.000 2.042 163 V CB -1.763 30.086 31.823 0.043 0.000 2.479 163 V HN 1.389 nan 8.190 nan 0.000 0.506 164 T N 6.066 120.668 114.554 0.081 0.000 2.946 164 T HA 0.176 4.526 4.350 -0.000 0.000 0.312 164 T C 1.143 175.911 174.700 0.112 0.000 1.066 164 T CA 0.451 62.591 62.100 0.067 0.000 1.138 164 T CB 0.716 69.639 68.868 0.091 0.000 1.014 164 T HN 0.967 nan 8.240 nan 0.000 0.544 165 L N 2.917 124.147 121.223 0.011 0.000 2.021 165 L HA -0.130 4.210 4.340 -0.000 0.000 0.215 165 L C 1.880 178.869 176.870 0.198 0.000 1.074 165 L CA 2.005 56.880 54.840 0.059 0.000 0.760 165 L CB -0.702 41.371 42.059 0.024 0.000 0.889 165 L HN 0.756 nan 8.230 nan 0.000 0.433 166 W N -1.169 120.115 121.300 -0.027 0.000 2.421 166 W HA -0.147 4.513 4.660 -0.000 0.000 0.270 166 W C 1.941 178.223 176.519 -0.395 0.000 1.233 166 W CA 0.743 57.953 57.345 -0.226 0.000 1.226 166 W CB -1.085 28.158 29.460 -0.362 0.000 1.121 166 W HN 0.311 nan 8.180 nan 0.000 0.579 167 Y N -1.097 119.416 120.300 0.354 0.000 2.467 167 Y HA 0.255 4.805 4.550 -0.000 0.000 0.250 167 Y C 1.288 177.388 175.900 0.334 0.000 1.155 167 Y CA -0.571 57.727 58.100 0.331 0.000 1.249 167 Y CB -0.249 38.340 38.460 0.214 0.000 1.146 167 Y HN -0.350 nan 8.280 nan 0.000 0.524 168 R N 3.280 123.935 120.500 0.259 0.000 2.340 168 R HA 0.193 4.532 4.340 -0.000 0.000 0.300 168 R C -2.679 173.483 176.300 -0.229 0.000 1.069 168 R CA -1.725 54.401 56.100 0.043 0.000 0.984 168 R CB 0.443 30.724 30.300 -0.031 0.000 1.003 168 R HN -0.045 nan 8.270 nan 0.000 0.459 169 P HA 0.125 nan 4.420 nan 0.000 0.274 169 P C -2.355 174.449 177.300 -0.827 0.000 1.237 169 P CA -1.484 60.862 63.100 -1.256 0.000 0.793 169 P CB 0.840 32.043 31.700 -0.829 0.000 0.977 170 P HA -0.187 nan 4.420 nan 0.000 0.218 170 P C 1.117 178.395 177.300 -0.036 0.000 1.149 170 P CA 1.535 64.334 63.100 -0.502 0.000 0.817 170 P CB -0.231 31.268 31.700 -0.334 0.000 0.785 171 D N 0.163 120.645 120.400 0.137 0.000 2.117 171 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 171 D C 1.869 178.284 176.300 0.192 0.000 0.987 171 D CA 1.074 55.321 54.000 0.412 0.000 0.829 171 D CB -1.253 39.777 40.800 0.383 0.000 0.961 171 D HN 0.069 nan 8.370 nan 0.000 0.460 172 V N 1.011 120.913 119.914 -0.020 0.000 2.453 172 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 172 V C 2.850 178.921 176.094 -0.039 0.000 1.048 172 V CA 0.895 63.166 62.300 -0.049 0.000 1.049 172 V CB -0.599 31.093 31.823 -0.218 0.000 0.672 172 V HN 0.141 nan 8.190 nan 0.000 0.457 173 L N -1.124 120.010 121.223 -0.149 0.000 2.127 173 L HA -0.152 4.187 4.340 -0.000 0.000 0.211 173 L C 2.076 178.892 176.870 -0.090 0.000 1.089 173 L CA 1.733 56.456 54.840 -0.196 0.000 0.757 173 L CB -0.497 41.319 42.059 -0.405 0.000 0.899 173 L HN 0.272 nan 8.230 nan 0.000 0.434 174 F N -0.262 119.701 119.950 0.021 0.000 2.769 174 F HA 0.128 4.654 4.527 -0.000 0.000 0.304 174 F C 1.629 177.471 175.800 0.071 0.000 1.158 174 F CA 0.160 58.200 58.000 0.067 0.000 1.398 174 F CB 0.089 39.150 39.000 0.102 0.000 1.094 174 F HN 0.241 nan 8.300 nan 0.000 0.553 175 G N 0.860 109.791 108.800 0.218 0.000 2.136 175 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 175 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 175 G C 0.317 175.326 174.900 0.181 0.000 0.989 175 G CA -0.164 45.037 45.100 0.169 0.000 0.682 175 G HN 0.599 nan 8.290 nan 0.000 0.522 176 A N -0.327 122.621 122.820 0.213 0.000 2.584 176 A HA 0.465 4.785 4.320 -0.000 0.000 0.239 176 A C 1.256 179.010 177.584 0.283 0.000 1.043 176 A CA 1.411 53.589 52.037 0.236 0.000 0.756 176 A CB 0.193 19.357 19.000 0.275 0.000 0.963 176 A HN 0.501 nan 8.150 nan 0.000 0.511 177 K N 1.392 121.908 120.400 0.192 0.000 2.355 177 K HA 0.273 4.593 4.320 -0.000 0.000 0.198 177 K C -0.652 175.978 176.600 0.050 0.000 1.039 177 K CA 0.293 56.672 56.287 0.153 0.000 1.075 177 K CB 0.265 32.833 32.500 0.114 0.000 0.870 177 K HN 0.681 nan 8.250 nan 0.000 0.540 178 L N 2.222 123.453 121.223 0.014 0.000 2.345 178 L HA 0.403 4.743 4.340 -0.000 0.000 0.274 178 L C -1.109 175.684 176.870 -0.128 0.000 0.999 178 L CA -1.217 53.560 54.840 -0.105 0.000 0.849 178 L CB 0.696 42.759 42.059 0.007 0.000 1.220 178 L HN 0.028 nan 8.230 nan 0.000 0.422 179 Y N 1.051 121.197 120.300 -0.258 0.000 2.638 179 Y HA 0.864 5.414 4.550 -0.000 0.000 0.339 179 Y C -0.022 175.589 175.900 -0.481 0.000 1.084 179 Y CA -1.122 56.810 58.100 -0.280 0.000 1.068 179 Y CB 1.251 39.581 38.460 -0.217 0.000 1.294 179 Y HN 0.437 nan 8.280 nan 0.000 0.480 180 S N -1.261 114.329 115.700 -0.184 0.000 2.993 180 S HA 0.292 4.761 4.470 -0.000 0.000 0.281 180 S C 0.927 175.275 174.600 -0.421 0.000 1.033 180 S CA -0.069 57.874 58.200 -0.428 0.000 0.950 180 S CB 0.374 63.370 63.200 -0.341 0.000 1.349 180 S HN 0.983 nan 8.310 nan 0.000 0.652 181 T N 0.200 114.387 114.554 -0.611 0.000 2.946 181 T HA -0.131 4.219 4.350 -0.000 0.000 0.271 181 T C 1.949 176.434 174.700 -0.358 0.000 1.104 181 T CA 1.604 63.276 62.100 -0.714 0.000 1.114 181 T CB -1.280 67.031 68.868 -0.927 0.000 0.867 181 T HN 0.800 nan 8.240 nan 0.000 0.513 182 S N 1.557 117.135 115.700 -0.204 0.000 2.419 182 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 182 S C 1.944 176.529 174.600 -0.026 0.000 1.019 182 S CA 0.822 58.977 58.200 -0.075 0.000 0.982 182 S CB -0.931 62.230 63.200 -0.064 0.000 0.789 182 S HN 0.633 nan 8.310 nan 0.000 0.490 183 I N 1.867 122.388 120.570 -0.082 0.000 2.208 183 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 183 I C 1.498 177.636 176.117 0.036 0.000 1.097 183 I CA 2.075 63.315 61.300 -0.100 0.000 1.363 183 I CB -0.249 37.569 38.000 -0.303 0.000 1.051 183 I HN 0.203 nan 8.210 nan 0.000 0.413 184 D N 0.236 120.680 120.400 0.073 0.000 2.234 184 D HA -0.113 4.527 4.640 -0.000 0.000 0.205 184 D C 2.193 178.582 176.300 0.149 0.000 0.962 184 D CA 0.890 54.975 54.000 0.142 0.000 0.855 184 D CB -0.024 40.928 40.800 0.252 0.000 0.951 184 D HN 0.326 nan 8.370 nan 0.000 0.500 185 M N -0.481 119.212 119.600 0.156 0.000 2.229 185 M HA -0.098 4.381 4.480 -0.000 0.000 0.264 185 M C 2.073 178.463 176.300 0.149 0.000 1.063 185 M CA 0.669 56.050 55.300 0.134 0.000 1.114 185 M CB -1.123 31.544 32.600 0.112 0.000 1.387 185 M HN 0.292 nan 8.290 nan 0.000 0.420 186 W N 1.577 122.886 121.300 0.015 0.000 2.354 186 W HA -0.174 4.485 4.660 -0.001 0.000 0.315 186 W C 1.985 178.561 176.519 0.094 0.000 1.206 186 W CA 1.925 59.289 57.345 0.032 0.000 1.290 186 W CB -0.471 28.982 29.460 -0.013 0.000 1.152 186 W HN 0.227 nan 8.180 nan 0.000 0.489 187 S N 1.318 117.198 115.700 0.300 0.000 2.370 187 S HA -0.203 4.266 4.470 -0.000 0.000 0.226 187 S C 2.148 176.811 174.600 0.105 0.000 1.033 187 S CA 1.852 60.202 58.200 0.249 0.000 1.011 187 S CB -1.001 62.330 63.200 0.217 0.000 0.852 187 S HN 0.386 nan 8.310 nan 0.000 0.457 188 A N 1.771 124.620 122.820 0.048 0.000 1.908 188 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 188 A C 2.387 179.988 177.584 0.029 0.000 1.181 188 A CA 1.844 53.889 52.037 0.014 0.000 0.627 188 A CB -1.578 17.420 19.000 -0.003 0.000 0.818 188 A HN 0.529 nan 8.150 nan 0.000 0.445 189 G N -0.840 107.938 108.800 -0.036 0.000 2.446 189 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 189 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 189 G C 1.607 176.443 174.900 -0.107 0.000 1.168 189 G CA 1.350 46.402 45.100 -0.081 0.000 0.771 189 G HN 0.538 nan 8.290 nan 0.000 0.551 190 C N 0.272 119.472 119.300 -0.167 0.000 2.413 190 C HA -0.001 4.459 4.460 -0.000 0.000 0.276 190 C C 2.841 177.894 174.990 0.104 0.000 1.248 190 C CA 0.597 59.577 59.018 -0.064 0.000 1.742 190 C CB -1.040 26.766 27.740 0.109 0.000 2.017 190 C HN 0.477 nan 8.230 nan 0.000 0.481 191 I N -0.141 120.547 120.570 0.196 0.000 2.252 191 I HA -0.189 3.980 4.170 -0.000 0.000 0.245 191 I C 2.437 178.708 176.117 0.257 0.000 1.102 191 I CA 1.370 62.805 61.300 0.225 0.000 1.385 191 I CB -0.529 37.541 38.000 0.118 0.000 1.064 191 I HN 0.215 nan 8.210 nan 0.000 0.414 192 F N 2.072 122.031 119.950 0.015 0.000 2.120 192 F HA -0.295 4.232 4.527 -0.000 0.000 0.300 192 F C 2.464 178.236 175.800 -0.046 0.000 1.095 192 F CA 1.361 59.353 58.000 -0.012 0.000 1.249 192 F CB -0.863 38.084 39.000 -0.089 0.000 0.995 192 F HN 0.060 nan 8.300 nan 0.000 0.480 193 A N -0.115 122.646 122.820 -0.098 0.000 1.972 193 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 193 A C 2.147 179.622 177.584 -0.181 0.000 1.169 193 A CA 1.735 53.610 52.037 -0.271 0.000 0.635 193 A CB -0.734 18.071 19.000 -0.325 0.000 0.810 193 A HN 0.570 nan 8.150 nan 0.000 0.446 194 E N -0.633 119.533 120.200 -0.056 0.000 2.072 194 E HA -0.126 4.223 4.350 -0.000 0.000 0.190 194 E C 1.799 178.375 176.600 -0.041 0.000 0.982 194 E CA 0.813 57.160 56.400 -0.087 0.000 0.803 194 E CB -0.260 29.471 29.700 0.051 0.000 0.755 194 E HN 0.389 nan 8.360 nan 0.000 0.453 195 L N 0.886 122.254 121.223 0.242 0.000 2.013 195 L HA -0.155 4.184 4.340 -0.000 0.000 0.212 195 L C 2.117 179.094 176.870 0.177 0.000 1.073 195 L CA 1.894 56.963 54.840 0.383 0.000 0.753 195 L CB -0.842 41.501 42.059 0.474 0.000 0.890 195 L HN 0.071 nan 8.230 nan 0.000 0.432 196 A N -2.052 120.784 122.820 0.027 0.000 2.337 196 A HA 0.106 4.426 4.320 -0.000 0.000 0.227 196 A C 1.521 179.028 177.584 -0.129 0.000 1.259 196 A CA 0.421 52.409 52.037 -0.081 0.000 0.870 196 A CB -0.366 18.445 19.000 -0.316 0.000 0.927 196 A HN 0.506 nan 8.150 nan 0.000 0.497 197 N N -1.140 117.483 118.700 -0.129 0.000 2.961 197 N HA 0.380 5.120 4.740 -0.000 0.000 0.155 197 N C 0.580 176.005 175.510 -0.143 0.000 1.557 197 N CA 1.131 54.093 53.050 -0.148 0.000 1.162 197 N CB 0.181 38.554 38.487 -0.190 0.000 1.038 197 N HN 0.115 nan 8.380 nan 0.000 0.489 198 A N -1.014 121.683 122.820 -0.205 0.000 2.630 198 A HA 0.560 4.879 4.320 -0.000 0.000 0.287 198 A C 0.709 178.064 177.584 -0.380 0.000 1.040 198 A CA 0.488 52.394 52.037 -0.218 0.000 0.971 198 A CB -0.384 18.516 19.000 -0.167 0.000 1.241 198 A HN 0.951 nan 8.150 nan 0.000 0.558 199 G N 0.180 108.615 108.800 -0.608 0.000 2.179 199 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.257 199 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.257 199 G C 0.084 174.565 174.900 -0.698 0.000 1.010 199 G CA 0.312 44.619 45.100 -1.323 0.000 0.736 199 G HN 0.459 nan 8.290 nan 0.000 0.513 200 R N -0.094 120.179 120.500 -0.378 0.000 2.474 200 R HA 0.455 4.795 4.340 -0.000 0.000 0.295 200 R C -2.486 173.687 176.300 -0.211 0.000 0.980 200 R CA -2.288 53.673 56.100 -0.231 0.000 0.934 200 R CB 0.723 30.895 30.300 -0.214 0.000 1.101 200 R HN 0.042 nan 8.270 nan 0.000 0.469 201 P HA -0.062 nan 4.420 nan 0.000 0.264 201 P C 0.746 177.796 177.300 -0.416 0.000 1.183 201 P CA -0.081 62.870 63.100 -0.248 0.000 0.763 201 P CB 0.531 32.009 31.700 -0.369 0.000 0.807 202 L N 3.792 124.713 121.223 -0.502 0.000 2.109 202 L HA 0.124 4.464 4.340 -0.000 0.000 0.207 202 L C 0.356 176.718 176.870 -0.847 0.000 1.086 202 L CA 1.763 56.141 54.840 -0.770 0.000 0.760 202 L CB -0.402 41.002 42.059 -1.092 0.000 0.910 202 L HN 0.215 nan 8.230 nan 0.000 0.437 203 F N 1.126 120.858 119.950 -0.364 0.000 2.531 203 F HA 0.408 4.935 4.527 -0.000 0.000 0.333 203 F C -2.129 173.301 175.800 -0.617 0.000 1.292 203 F CA -2.676 55.107 58.000 -0.363 0.000 1.184 203 F CB 0.273 39.150 39.000 -0.205 0.000 1.426 203 F HN -0.014 nan 8.300 nan 0.000 0.559 204 P HA 0.159 nan 4.420 nan 0.000 0.231 204 P C 0.632 177.556 177.300 -0.626 0.000 1.811 204 P CA 0.206 62.387 63.100 -1.531 0.000 1.051 204 P CB 0.390 31.273 31.700 -1.362 0.000 1.951 205 G N 1.843 110.515 108.800 -0.214 0.000 2.544 205 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.242 205 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.242 205 G C 0.754 175.819 174.900 0.275 0.000 1.247 205 G CA -0.448 44.694 45.100 0.070 0.000 0.840 205 G HN 0.275 nan 8.290 nan 0.000 0.578 206 N N -0.318 118.473 118.700 0.152 0.000 2.416 206 N HA 0.119 4.859 4.740 -0.000 0.000 0.177 206 N C -0.260 175.317 175.510 0.111 0.000 1.036 206 N CA 0.958 54.097 53.050 0.149 0.000 0.901 206 N CB 0.260 38.799 38.487 0.087 0.000 0.976 206 N HN 0.798 nan 8.380 nan 0.000 0.444 207 D N -3.038 117.413 120.400 0.086 0.000 2.738 207 D HA 0.079 4.719 4.640 -0.000 0.000 0.308 207 D C 0.449 176.766 176.300 0.027 0.000 1.311 207 D CA -0.731 53.300 54.000 0.052 0.000 0.799 207 D CB 0.833 41.657 40.800 0.040 0.000 1.332 207 D HN -0.318 nan 8.370 nan 0.000 0.441 208 V N -0.097 119.821 119.914 0.008 0.000 2.287 208 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 208 V C 1.891 177.957 176.094 -0.047 0.000 1.053 208 V CA 2.590 64.870 62.300 -0.033 0.000 1.027 208 V CB -0.852 30.958 31.823 -0.022 0.000 0.646 208 V HN 0.814 nan 8.190 nan 0.000 0.447 209 D N -0.035 120.383 120.400 0.030 0.000 2.097 209 D HA -0.234 4.405 4.640 -0.000 0.000 0.195 209 D C 1.856 178.206 176.300 0.082 0.000 0.989 209 D CA 1.635 55.706 54.000 0.117 0.000 0.827 209 D CB -0.223 40.649 40.800 0.121 0.000 0.966 209 D HN 0.494 nan 8.370 nan 0.000 0.456 210 D N -0.983 119.438 120.400 0.035 0.000 2.178 210 D HA -0.178 4.462 4.640 -0.000 0.000 0.202 210 D C 1.935 178.194 176.300 -0.069 0.000 0.974 210 D CA 0.936 54.943 54.000 0.012 0.000 0.841 210 D CB -0.158 40.657 40.800 0.025 0.000 0.953 210 D HN 0.127 nan 8.370 nan 0.000 0.478 211 Q N -0.001 119.741 119.800 -0.097 0.000 2.050 211 Q HA -0.072 4.267 4.340 -0.000 0.000 0.202 211 Q C 2.165 177.923 176.000 -0.405 0.000 0.980 211 Q CA 1.379 57.076 55.803 -0.178 0.000 0.840 211 Q CB -0.423 28.238 28.738 -0.129 0.000 0.898 211 Q HN 0.400 nan 8.270 nan 0.000 0.424 212 L N 0.030 120.934 121.223 -0.532 0.000 2.046 212 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 212 L C 2.382 178.663 176.870 -0.981 0.000 1.077 212 L CA 1.546 55.761 54.840 -1.041 0.000 0.747 212 L CB -0.372 40.928 42.059 -1.266 0.000 0.896 212 L HN 0.200 nan 8.230 nan 0.000 0.432 213 K N -0.323 119.855 120.400 -0.369 0.000 2.057 213 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 213 K C 2.261 178.724 176.600 -0.227 0.000 1.049 213 K CA 1.271 57.512 56.287 -0.077 0.000 0.931 213 K CB -0.140 32.432 32.500 0.120 0.000 0.714 213 K HN 0.249 nan 8.250 nan 0.000 0.440 214 R N 0.694 121.060 120.500 -0.224 0.000 2.081 214 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 214 R C 2.364 178.575 176.300 -0.148 0.000 1.131 214 R CA 1.283 57.302 56.100 -0.135 0.000 0.960 214 R CB -0.364 29.912 30.300 -0.040 0.000 0.856 214 R HN 0.176 nan 8.270 nan 0.000 0.436 215 I N 0.031 120.293 120.570 -0.513 0.000 2.127 215 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 215 I C 1.798 177.854 176.117 -0.102 0.000 1.075 215 I CA 1.325 62.197 61.300 -0.712 0.000 1.334 215 I CB -0.268 37.183 38.000 -0.915 0.000 1.040 215 I HN 0.057 nan 8.210 nan 0.000 0.405 216 F N 0.701 120.571 119.950 -0.133 0.000 2.234 216 F HA -0.086 4.440 4.527 -0.000 0.000 0.299 216 F C 2.611 178.409 175.800 -0.004 0.000 1.087 216 F CA 0.915 58.938 58.000 0.037 0.000 1.340 216 F CB -1.170 37.959 39.000 0.215 0.000 1.031 216 F HN -0.015 nan 8.300 nan 0.000 0.500 217 R N 0.060 120.481 120.500 -0.132 0.000 2.105 217 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 217 R C 2.126 178.405 176.300 -0.034 0.000 1.135 217 R CA 1.286 57.181 56.100 -0.342 0.000 0.967 217 R CB -0.435 29.607 30.300 -0.429 0.000 0.861 217 R HN 0.276 nan 8.270 nan 0.000 0.442 218 L N -0.390 120.879 121.223 0.075 0.000 2.084 218 L HA 0.007 4.347 4.340 -0.000 0.000 0.202 218 L C 1.555 178.509 176.870 0.140 0.000 1.074 218 L CA 1.454 56.365 54.840 0.120 0.000 0.757 218 L CB -0.264 41.926 42.059 0.217 0.000 0.918 218 L HN 0.139 nan 8.230 nan 0.000 0.444 219 L N 0.216 121.559 121.223 0.200 0.000 2.418 219 L HA 0.400 4.740 4.340 -0.000 0.000 0.218 219 L C 0.899 177.871 176.870 0.170 0.000 1.125 219 L CA 0.756 55.710 54.840 0.190 0.000 0.835 219 L CB -1.301 40.907 42.059 0.249 0.000 0.953 219 L HN 0.438 nan 8.230 nan 0.000 0.454 220 G N -0.715 108.205 108.800 0.200 0.000 2.785 220 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 220 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 220 G C -0.101 174.891 174.900 0.154 0.000 1.155 220 G CA -0.482 44.732 45.100 0.189 0.000 0.760 220 G HN -0.009 nan 8.290 nan 0.000 0.624 221 T N 4.967 119.580 114.554 0.097 0.000 2.853 221 T HA 0.463 4.813 4.350 -0.000 0.000 0.298 221 T C -1.428 173.160 174.700 -0.187 0.000 0.978 221 T CA 0.072 62.027 62.100 -0.242 0.000 1.152 221 T CB 1.016 69.794 68.868 -0.148 0.000 0.914 221 T HN 0.615 nan 8.240 nan 0.000 0.539 222 P HA 0.158 nan 4.420 nan 0.000 0.271 222 P C 0.234 177.535 177.300 0.000 0.000 1.216 222 P CA -0.383 62.718 63.100 0.001 0.000 0.776 222 P CB 0.361 32.199 31.700 0.230 0.000 0.881 223 T N -1.451 113.125 114.554 0.036 0.000 2.881 223 T HA 0.214 4.563 4.350 -0.000 0.000 0.278 223 T C 1.334 176.045 174.700 0.019 0.000 0.982 223 T CA -0.392 61.715 62.100 0.012 0.000 0.989 223 T CB 0.775 69.650 68.868 0.012 0.000 1.058 223 T HN 0.395 nan 8.240 nan 0.000 0.529 224 E N 0.158 120.339 120.200 -0.031 0.000 2.209 224 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 224 E C 1.787 178.387 176.600 0.001 0.000 0.993 224 E CA 1.647 58.014 56.400 -0.055 0.000 0.819 224 E CB -0.337 29.314 29.700 -0.081 0.000 0.745 224 E HN 0.828 nan 8.360 nan 0.000 0.477 225 E N 0.848 121.058 120.200 0.016 0.000 2.072 225 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 225 E C 2.058 178.693 176.600 0.058 0.000 0.985 225 E CA 1.615 58.032 56.400 0.028 0.000 0.801 225 E CB -0.023 29.690 29.700 0.021 0.000 0.750 225 E HN 0.485 nan 8.360 nan 0.000 0.452 226 Q N -1.646 118.205 119.800 0.084 0.000 2.187 226 Q HA -0.034 4.306 4.340 -0.000 0.000 0.199 226 Q C -0.081 176.039 176.000 0.200 0.000 0.957 226 Q CA 0.676 56.546 55.803 0.112 0.000 0.857 226 Q CB 0.256 29.056 28.738 0.103 0.000 0.929 226 Q HN 0.288 nan 8.270 nan 0.000 0.453 227 W N 1.349 122.631 121.300 -0.030 0.000 1.949 227 W HA 0.324 4.984 4.660 -0.000 0.000 0.299 227 W C -2.697 173.779 176.519 -0.070 0.000 0.959 227 W CA -2.756 54.568 57.345 -0.035 0.000 1.665 227 W CB 0.923 30.371 29.460 -0.021 0.000 1.829 227 W HN -0.069 nan 8.180 nan 0.000 0.375 228 P HA -0.176 nan 4.420 nan 0.000 0.218 228 P C 1.536 178.743 177.300 -0.155 0.000 1.149 228 P CA 2.125 65.203 63.100 -0.036 0.000 0.817 228 P CB -0.040 31.663 31.700 0.006 0.000 0.785 229 S N -1.877 113.763 115.700 -0.100 0.000 2.562 229 S HA 0.018 4.487 4.470 -0.000 0.000 0.221 229 S C 1.963 176.275 174.600 -0.480 0.000 0.975 229 S CA -0.096 57.996 58.200 -0.180 0.000 0.918 229 S CB -1.081 62.129 63.200 0.016 0.000 0.772 229 S HN -0.052 nan 8.310 nan 0.000 0.531 230 M N 2.659 121.655 119.600 -1.006 0.000 2.089 230 M HA -0.176 4.304 4.480 -0.000 0.000 0.257 230 M C 2.249 177.814 176.300 -1.225 0.000 1.071 230 M CA 2.396 56.816 55.300 -1.467 0.000 1.096 230 M CB -0.936 30.637 32.600 -1.710 0.000 1.330 230 M HN 0.656 nan 8.290 nan 0.000 0.403 231 T N -2.443 111.430 114.554 -1.135 0.000 3.098 231 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 231 T C 1.213 175.578 174.700 -0.558 0.000 1.145 231 T CA 1.081 62.481 62.100 -1.168 0.000 1.092 231 T CB -0.357 68.076 68.868 -0.725 0.000 0.908 231 T HN 0.500 nan 8.240 nan 0.000 0.526 232 K N 0.340 120.493 120.400 -0.412 0.000 2.358 232 K HA 0.381 4.700 4.320 -0.000 0.000 0.197 232 K C 0.147 176.665 176.600 -0.136 0.000 1.025 232 K CA -0.212 55.950 56.287 -0.208 0.000 1.104 232 K CB 0.233 32.642 32.500 -0.151 0.000 0.855 232 K HN 0.361 nan 8.250 nan 0.000 0.531 233 L N 1.812 122.929 121.223 -0.176 0.000 2.426 233 L HA 0.081 4.421 4.340 -0.000 0.000 0.271 233 L C -1.473 175.406 176.870 0.014 0.000 1.169 233 L CA -1.607 53.205 54.840 -0.047 0.000 0.836 233 L CB 0.429 42.475 42.059 -0.023 0.000 1.112 233 L HN -0.144 nan 8.230 nan 0.000 0.465 234 P HA -0.172 nan 4.420 nan 0.000 0.217 234 P C 0.221 177.567 177.300 0.077 0.000 1.151 234 P CA 1.387 64.526 63.100 0.063 0.000 0.849 234 P CB 0.191 31.938 31.700 0.080 0.000 0.787 235 D N -3.352 117.122 120.400 0.123 0.000 2.538 235 D HA 0.054 4.694 4.640 -0.000 0.000 0.231 235 D C -0.030 176.362 176.300 0.154 0.000 1.229 235 D CA -0.458 53.629 54.000 0.145 0.000 0.828 235 D CB -0.356 40.555 40.800 0.184 0.000 1.035 235 D HN 0.178 nan 8.370 nan 0.000 0.495 236 Y N 3.502 123.721 120.300 -0.135 0.000 2.620 236 Y HA 0.042 4.592 4.550 -0.000 0.000 0.330 236 Y C 0.330 176.107 175.900 -0.204 0.000 1.186 236 Y CA -0.109 57.696 58.100 -0.492 0.000 1.467 236 Y CB 0.367 38.441 38.460 -0.643 0.000 1.262 236 Y HN -0.116 nan 8.280 nan 0.000 0.550 237 K N 6.155 125.908 120.400 -1.079 0.000 2.508 237 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 237 K C -3.351 172.682 176.600 -0.945 0.000 0.949 237 K CA -2.328 53.444 56.287 -0.858 0.000 0.834 237 K CB 2.001 34.328 32.500 -0.288 0.000 1.365 237 K HN 0.241 nan 8.250 nan 0.000 0.437 238 P HA 0.042 nan 4.420 nan 0.000 0.267 238 P C -1.358 175.888 177.300 -0.090 0.000 1.205 238 P CA 0.132 63.117 63.100 -0.192 0.000 0.765 238 P CB 0.070 31.710 31.700 -0.100 0.000 0.828 239 Y N 3.193 123.510 120.300 0.027 0.000 2.496 239 Y HA 0.435 4.985 4.550 -0.000 0.000 0.331 239 Y C -1.538 174.337 175.900 -0.041 0.000 1.140 239 Y CA -2.197 55.962 58.100 0.099 0.000 1.166 239 Y CB -0.017 38.672 38.460 0.381 0.000 1.249 239 Y HN 0.353 nan 8.280 nan 0.000 0.479 240 P HA 0.071 nan 4.420 nan 0.000 0.267 240 P C -0.686 176.369 177.300 -0.409 0.000 1.200 240 P CA 0.047 62.965 63.100 -0.303 0.000 0.772 240 P CB 0.428 31.801 31.700 -0.544 0.000 0.855 241 M N 2.889 122.313 119.600 -0.294 0.000 2.497 241 M HA 0.161 4.641 4.480 -0.000 0.000 0.336 241 M C -0.566 175.632 176.300 -0.168 0.000 1.378 241 M CA -0.155 55.038 55.300 -0.178 0.000 1.375 241 M CB -1.313 31.238 32.600 -0.082 0.000 1.337 241 M HN 0.322 nan 8.290 nan 0.000 0.461 242 Y N 4.050 124.399 120.300 0.082 0.000 2.359 242 Y HA 0.237 4.787 4.550 -0.000 0.000 0.330 242 Y C -1.469 174.469 175.900 0.063 0.000 1.143 242 Y CA -1.940 56.212 58.100 0.087 0.000 1.318 242 Y CB -0.040 38.499 38.460 0.131 0.000 1.234 242 Y HN 0.471 nan 8.280 nan 0.000 0.522 243 P HA -0.012 nan 4.420 nan 0.000 0.268 243 P C -0.198 177.178 177.300 0.126 0.000 1.204 243 P CA 0.187 63.362 63.100 0.126 0.000 0.768 243 P CB 1.335 33.094 31.700 0.098 0.000 0.842 244 A N 2.933 125.810 122.820 0.095 0.000 2.081 244 A HA 0.010 4.329 4.320 -0.000 0.000 0.214 244 A C 1.270 178.894 177.584 0.067 0.000 1.158 244 A CA 0.888 52.978 52.037 0.089 0.000 0.724 244 A CB -1.081 17.964 19.000 0.075 0.000 0.826 244 A HN 0.592 nan 8.150 nan 0.000 0.463 245 T N 0.238 114.825 114.554 0.054 0.000 4.578 245 T HA 0.271 4.620 4.350 -0.000 0.000 0.236 245 T C -0.220 174.499 174.700 0.032 0.000 1.038 245 T CA 0.294 62.416 62.100 0.038 0.000 1.067 245 T CB -1.220 67.667 68.868 0.031 0.000 1.390 245 T HN 0.085 nan 8.240 nan 0.000 1.076 246 T N 1.805 116.378 114.554 0.032 0.000 3.155 246 T HA 0.393 4.743 4.350 -0.000 0.000 0.384 246 T C 0.312 175.013 174.700 0.002 0.000 1.351 246 T CA -0.691 61.419 62.100 0.017 0.000 1.198 246 T CB 0.765 69.648 68.868 0.025 0.000 1.106 246 T HN 0.630 nan 8.240 nan 0.000 0.564 247 S N 2.329 118.025 115.700 -0.007 0.000 2.554 247 S HA 0.096 4.565 4.470 -0.000 0.000 0.290 247 S C 1.142 175.717 174.600 -0.042 0.000 1.309 247 S CA -0.336 57.852 58.200 -0.021 0.000 1.047 247 S CB 0.147 63.334 63.200 -0.021 0.000 0.828 247 S HN 0.657 nan 8.310 nan 0.000 0.509 248 L N 4.642 125.830 121.223 -0.059 0.000 2.592 248 L HA 0.075 4.415 4.340 -0.000 0.000 0.227 248 L C 1.993 178.797 176.870 -0.109 0.000 1.127 248 L CA -0.083 54.701 54.840 -0.094 0.000 0.884 248 L CB -0.260 41.730 42.059 -0.115 0.000 1.065 248 L HN 0.582 nan 8.230 nan 0.000 0.457 249 V N 0.504 120.367 119.914 -0.084 0.000 2.250 249 V HA -0.351 3.768 4.120 -0.000 0.000 0.250 249 V C 2.107 178.145 176.094 -0.093 0.000 1.060 249 V CA 2.117 64.368 62.300 -0.082 0.000 1.030 249 V CB -0.548 31.241 31.823 -0.057 0.000 0.643 249 V HN 0.615 nan 8.190 nan 0.000 0.445 250 N N -0.115 118.533 118.700 -0.086 0.000 2.396 250 N HA -0.072 4.668 4.740 -0.000 0.000 0.180 250 N C 1.678 177.117 175.510 -0.118 0.000 1.028 250 N CA 1.161 54.157 53.050 -0.090 0.000 0.893 250 N CB 0.020 38.462 38.487 -0.074 0.000 0.967 250 N HN 0.418 nan 8.380 nan 0.000 0.440 251 V N 0.817 120.647 119.914 -0.139 0.000 2.488 251 V HA -0.066 4.054 4.120 -0.000 0.000 0.246 251 V C 1.237 177.206 176.094 -0.208 0.000 1.046 251 V CA 1.002 63.193 62.300 -0.183 0.000 1.053 251 V CB -0.083 31.618 31.823 -0.202 0.000 0.679 251 V HN 0.194 nan 8.190 nan 0.000 0.458 252 V N -2.501 117.291 119.914 -0.203 0.000 2.405 252 V HA 0.414 4.533 4.120 -0.000 0.000 0.253 252 V C -1.673 174.318 176.094 -0.171 0.000 0.963 252 V CA -1.273 60.888 62.300 -0.231 0.000 1.003 252 V CB 0.715 32.331 31.823 -0.345 0.000 1.251 252 V HN 0.207 nan 8.190 nan 0.000 0.520 253 P HA -0.091 nan 4.420 nan 0.000 0.222 253 P C 1.184 178.440 177.300 -0.073 0.000 1.147 253 P CA 1.122 64.167 63.100 -0.091 0.000 0.790 253 P CB 0.312 31.965 31.700 -0.078 0.000 0.780 254 K N -1.101 119.253 120.400 -0.077 0.000 2.439 254 K HA 0.036 4.355 4.320 -0.000 0.000 0.197 254 K C 0.729 177.318 176.600 -0.019 0.000 1.041 254 K CA 0.259 56.524 56.287 -0.036 0.000 0.970 254 K CB -0.244 32.247 32.500 -0.014 0.000 0.773 254 K HN 0.220 nan 8.250 nan 0.000 0.479 255 L N 2.740 123.924 121.223 -0.065 0.000 2.307 255 L HA 0.136 4.476 4.340 -0.000 0.000 0.282 255 L C 0.458 177.313 176.870 -0.026 0.000 1.051 255 L CA -0.754 54.056 54.840 -0.049 0.000 0.804 255 L CB 1.092 43.039 42.059 -0.186 0.000 1.197 255 L HN 0.162 nan 8.230 nan 0.000 0.431 256 N N 2.327 121.043 118.700 0.028 0.000 2.327 256 N HA 0.137 4.877 4.740 -0.000 0.000 0.257 256 N C 0.875 176.396 175.510 0.018 0.000 1.281 256 N CA 0.129 53.195 53.050 0.028 0.000 0.942 256 N CB 0.224 38.747 38.487 0.060 0.000 1.199 256 N HN 0.560 nan 8.380 nan 0.000 0.532 257 A N -0.048 122.785 122.820 0.022 0.000 1.917 257 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 257 A C 2.122 179.737 177.584 0.051 0.000 1.182 257 A CA 2.344 54.394 52.037 0.022 0.000 0.633 257 A CB -1.431 17.582 19.000 0.023 0.000 0.819 257 A HN 0.817 nan 8.150 nan 0.000 0.448 258 T N -0.433 114.178 114.554 0.095 0.000 2.737 258 T HA -0.009 4.341 4.350 -0.000 0.000 0.265 258 T C 2.005 176.811 174.700 0.176 0.000 1.038 258 T CA 1.391 63.599 62.100 0.180 0.000 1.144 258 T CB -0.692 68.296 68.868 0.200 0.000 0.866 258 T HN 0.589 nan 8.240 nan 0.000 0.434 259 G N 1.481 110.352 108.800 0.118 0.000 2.418 259 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 259 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 259 G C 1.727 176.502 174.900 -0.207 0.000 1.158 259 G CA 0.311 45.334 45.100 -0.128 0.000 0.771 259 G HN 0.400 nan 8.290 nan 0.000 0.545 260 R N 0.027 120.445 120.500 -0.137 0.000 2.096 260 R HA -0.061 4.279 4.340 -0.000 0.000 0.235 260 R C 2.231 178.473 176.300 -0.098 0.000 1.127 260 R CA 1.401 57.409 56.100 -0.153 0.000 0.968 260 R CB -0.365 29.872 30.300 -0.104 0.000 0.861 260 R HN 0.439 nan 8.270 nan 0.000 0.440 261 D N 0.566 120.952 120.400 -0.023 0.000 2.097 261 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 261 D C 1.833 178.116 176.300 -0.029 0.000 0.989 261 D CA 0.768 54.794 54.000 0.043 0.000 0.827 261 D CB 0.051 40.958 40.800 0.177 0.000 0.966 261 D HN 0.006 nan 8.370 nan 0.000 0.456 262 L N 0.199 121.259 121.223 -0.271 0.000 2.042 262 L HA -0.081 4.259 4.340 -0.000 0.000 0.210 262 L C 2.084 178.867 176.870 -0.144 0.000 1.076 262 L CA 1.489 56.035 54.840 -0.490 0.000 0.749 262 L CB -0.998 40.558 42.059 -0.838 0.000 0.893 262 L HN 0.260 nan 8.230 nan 0.000 0.432 263 L N -0.424 120.755 121.223 -0.073 0.000 2.012 263 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 263 L C 2.520 179.340 176.870 -0.083 0.000 1.073 263 L CA 1.871 56.672 54.840 -0.065 0.000 0.748 263 L CB -0.713 41.164 42.059 -0.303 0.000 0.891 263 L HN 0.452 nan 8.230 nan 0.000 0.431 264 Q N -0.706 119.048 119.800 -0.075 0.000 2.181 264 Q HA -0.193 4.146 4.340 -0.000 0.000 0.205 264 Q C 1.829 177.825 176.000 -0.007 0.000 0.980 264 Q CA 1.613 57.394 55.803 -0.036 0.000 0.862 264 Q CB -0.286 28.443 28.738 -0.015 0.000 0.905 264 Q HN 0.608 nan 8.270 nan 0.000 0.429 265 N N -0.053 118.645 118.700 -0.002 0.000 2.457 265 N HA -0.007 4.733 4.740 -0.000 0.000 0.180 265 N C 1.495 177.018 175.510 0.021 0.000 1.050 265 N CA 0.611 53.675 53.050 0.023 0.000 0.906 265 N CB 0.297 38.814 38.487 0.049 0.000 0.968 265 N HN 0.259 nan 8.380 nan 0.000 0.445 266 L N 0.163 121.384 121.223 -0.004 0.000 2.168 266 L HA 0.120 4.459 4.340 -0.000 0.000 0.203 266 L C 1.000 177.851 176.870 -0.032 0.000 1.078 266 L CA 0.466 55.303 54.840 -0.006 0.000 0.780 266 L CB 0.039 42.087 42.059 -0.020 0.000 0.939 266 L HN -0.014 nan 8.230 nan 0.000 0.451 267 L N 1.772 122.929 121.223 -0.110 0.000 2.796 267 L HA 0.136 4.476 4.340 -0.000 0.000 0.235 267 L C -0.368 176.585 176.870 0.139 0.000 1.344 267 L CA -0.155 54.553 54.840 -0.219 0.000 1.245 267 L CB -0.411 41.455 42.059 -0.323 0.000 1.556 267 L HN 0.025 nan 8.230 nan 0.000 0.423 268 K N -0.274 120.269 120.400 0.239 0.000 2.211 268 K HA 0.219 4.539 4.320 -0.000 0.000 0.275 268 K C 0.747 177.428 176.600 0.135 0.000 1.024 268 K CA -0.387 55.998 56.287 0.162 0.000 0.887 268 K CB 1.850 34.370 32.500 0.034 0.000 1.084 268 K HN 0.206 nan 8.250 nan 0.000 0.463 269 C N 1.558 120.851 119.300 -0.013 0.000 2.429 269 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 269 C C 1.395 175.745 174.990 -1.067 0.000 1.262 269 C CA 0.407 59.190 59.018 -0.391 0.000 1.733 269 C CB -0.730 26.930 27.740 -0.134 0.000 2.010 269 C HN 0.826 nan 8.230 nan 0.000 0.483 270 N N 1.771 119.857 118.700 -1.023 0.000 2.416 270 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 270 N C -1.380 173.779 175.510 -0.586 0.000 1.195 270 N CA -0.969 51.313 53.050 -1.281 0.000 0.943 270 N CB 1.035 39.111 38.487 -0.685 0.000 1.115 270 N HN 0.252 nan 8.380 nan 0.000 0.481 271 P HA -0.170 nan 4.420 nan 0.000 0.218 271 P C 1.309 178.543 177.300 -0.111 0.000 1.148 271 P CA 0.906 63.889 63.100 -0.195 0.000 0.822 271 P CB 0.218 31.854 31.700 -0.107 0.000 0.784 272 V N 0.439 120.291 119.914 -0.103 0.000 2.568 272 V HA -0.211 3.908 4.120 -0.000 0.000 0.253 272 V C 2.492 178.564 176.094 -0.038 0.000 1.072 272 V CA 1.789 64.062 62.300 -0.046 0.000 1.084 272 V CB -1.316 30.498 31.823 -0.014 0.000 0.676 272 V HN 0.220 nan 8.190 nan 0.000 0.469 273 Q N -0.655 119.108 119.800 -0.063 0.000 2.425 273 Q HA 0.093 4.432 4.340 -0.000 0.000 0.204 273 Q C 0.709 176.707 176.000 -0.004 0.000 0.933 273 Q CA -0.051 55.734 55.803 -0.030 0.000 0.939 273 Q CB 0.157 28.870 28.738 -0.042 0.000 1.044 273 Q HN 0.594 nan 8.270 nan 0.000 0.513 274 R N 1.266 121.764 120.500 -0.004 0.000 2.442 274 R HA 0.167 4.507 4.340 -0.000 0.000 0.291 274 R C 0.070 176.392 176.300 0.037 0.000 1.069 274 R CA -0.176 55.943 56.100 0.033 0.000 1.022 274 R CB 0.598 30.932 30.300 0.057 0.000 0.976 274 R HN 0.170 nan 8.270 nan 0.000 0.443 275 I N 2.238 122.839 120.570 0.050 0.000 2.813 275 I HA -0.101 4.069 4.170 -0.000 0.000 0.287 275 I C 0.680 176.836 176.117 0.065 0.000 1.196 275 I CA 0.454 61.792 61.300 0.063 0.000 1.421 275 I CB 0.723 38.770 38.000 0.078 0.000 1.365 275 I HN 0.755 nan 8.210 nan 0.000 0.591 276 S N 5.748 121.490 115.700 0.070 0.000 2.614 276 S HA 0.377 4.846 4.470 -0.000 0.000 0.265 276 S C 1.094 175.753 174.600 0.097 0.000 1.303 276 S CA -0.180 58.069 58.200 0.082 0.000 1.000 276 S CB 1.587 64.832 63.200 0.075 0.000 0.935 276 S HN 0.832 nan 8.310 nan 0.000 0.551 277 A N 1.107 124.001 122.820 0.124 0.000 1.908 277 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 277 A C 2.139 179.746 177.584 0.038 0.000 1.181 277 A CA 1.645 53.722 52.037 0.066 0.000 0.627 277 A CB -1.113 17.907 19.000 0.033 0.000 0.818 277 A HN 0.955 nan 8.150 nan 0.000 0.445 278 E N -0.229 120.005 120.200 0.057 0.000 2.051 278 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 278 E C 2.000 178.644 176.600 0.073 0.000 0.991 278 E CA 1.478 57.906 56.400 0.046 0.000 0.799 278 E CB -0.273 29.461 29.700 0.057 0.000 0.748 278 E HN 0.768 nan 8.360 nan 0.000 0.449 279 E N 0.843 121.098 120.200 0.091 0.000 2.106 279 E HA -0.148 4.201 4.350 -0.000 0.000 0.192 279 E C 2.094 178.797 176.600 0.172 0.000 0.984 279 E CA 0.843 57.313 56.400 0.117 0.000 0.806 279 E CB -0.130 29.633 29.700 0.105 0.000 0.750 279 E HN 0.211 nan 8.360 nan 0.000 0.458 280 A N 1.192 124.110 122.820 0.164 0.000 1.933 280 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 280 A C 2.160 179.974 177.584 0.382 0.000 1.175 280 A CA 1.048 53.224 52.037 0.231 0.000 0.628 280 A CB -0.566 18.521 19.000 0.146 0.000 0.814 280 A HN 0.144 nan 8.150 nan 0.000 0.444 281 L N -0.930 120.417 121.223 0.207 0.000 2.201 281 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 281 L C 2.384 179.446 176.870 0.320 0.000 1.105 281 L CA 1.122 56.040 54.840 0.130 0.000 0.775 281 L CB -0.317 41.669 42.059 -0.121 0.000 0.913 281 L HN 0.498 nan 8.230 nan 0.000 0.440 282 Q N -1.763 118.201 119.800 0.274 0.000 2.360 282 Q HA 0.016 4.356 4.340 -0.000 0.000 0.202 282 Q C 0.502 176.662 176.000 0.268 0.000 0.915 282 Q CA -0.143 55.803 55.803 0.238 0.000 0.943 282 Q CB 0.092 28.919 28.738 0.147 0.000 1.064 282 Q HN 0.390 nan 8.270 nan 0.000 0.511 283 H N 2.790 122.024 119.070 0.272 0.000 2.897 283 H HA -0.001 4.555 4.556 -0.000 0.000 0.347 283 H C -1.520 173.918 175.328 0.183 0.000 1.068 283 H CA -1.186 54.983 56.048 0.201 0.000 1.426 283 H CB 1.222 31.092 29.762 0.180 0.000 1.410 283 H HN -0.019 nan 8.280 nan 0.000 0.597 284 P HA -0.192 nan 4.420 nan 0.000 0.226 284 P C 1.261 178.655 177.300 0.157 0.000 1.146 284 P CA 0.935 64.049 63.100 0.022 0.000 0.773 284 P CB -0.234 31.408 31.700 -0.097 0.000 0.772 285 Y N 0.713 121.142 120.300 0.215 0.000 2.207 285 Y HA -0.171 4.379 4.550 -0.000 0.000 0.287 285 Y C 1.477 177.234 175.900 -0.239 0.000 1.156 285 Y CA 1.566 59.611 58.100 -0.090 0.000 1.182 285 Y CB -0.856 37.393 38.460 -0.352 0.000 0.979 285 Y HN -0.208 nan 8.280 nan 0.000 0.521 286 F N -0.379 119.628 119.950 0.096 0.000 2.693 286 F HA 0.128 4.655 4.527 -0.000 0.000 0.303 286 F C 2.320 178.088 175.800 -0.054 0.000 1.097 286 F CA 0.378 58.350 58.000 -0.047 0.000 1.330 286 F CB -0.786 38.300 39.000 0.144 0.000 1.067 286 F HN 0.073 nan 8.300 nan 0.000 0.565 287 S N -1.763 113.995 115.700 0.097 0.000 2.419 287 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 287 S C 0.700 175.307 174.600 0.011 0.000 1.019 287 S CA 1.130 59.366 58.200 0.060 0.000 0.982 287 S CB 0.065 63.286 63.200 0.035 0.000 0.789 287 S HN 0.376 nan 8.310 nan 0.000 0.490 288 D N 0.000 120.383 120.400 -0.028 0.000 6.856 288 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 288 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 288 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 288 D HN 0.000 nan 8.370 nan 0.000 0.683