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 3gle_1_A DATA FIRST_RESID 25 DATA SEQUENCE TVVNGAKLTV TKNLDLVNSN ALIPNTDFTF KIEPDTTVNE DGNKFKGVAL DATA SEQUENCE NTPMTKVTYT NSDKGGSNTK TAEFDFSEVT FEKPGVYYYK VTEEKIDKVP DATA SEQUENCE GVSYDTTSYT VQVHVLWNEE QQKPVATYIV GYKEGSKVPI QFKASLDSTT DATA SEQUENCE LTVKKKVSGT GGDRSKDFNF GLTLKANQYY KASEKVMIEK TTKGGQAPVQ DATA SEQUENCE TEASIDQLYH FTLKDGESIK VTNLPVGVDY VVTEDDYKSE KYTTNVEVSP DATA SEQUENCE QDGAVKNIAG NSTEQETSTD KDMTITFTNK KVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 25 T HA 0.000 nan 4.350 nan 0.000 0.228 25 T C 0.000 174.711 174.700 0.019 0.000 1.109 25 T CA 0.000 62.107 62.100 0.011 0.000 1.349 25 T CB 0.000 68.879 68.868 0.019 0.000 0.612 26 V N 2.580 122.491 119.914 -0.005 0.000 2.482 26 V HA 0.705 4.828 4.120 0.006 0.000 0.295 26 V C -0.389 175.694 176.094 -0.017 0.000 1.026 26 V CA -0.853 61.440 62.300 -0.011 0.000 0.856 26 V CB 1.806 33.583 31.823 -0.077 0.000 1.001 26 V HN 0.349 nan 8.190 nan 0.000 0.424 27 V N 4.463 124.388 119.914 0.019 0.000 2.407 27 V HA 0.411 4.535 4.120 0.006 0.000 0.278 27 V C -0.030 176.089 176.094 0.043 0.000 1.037 27 V CA -0.715 61.596 62.300 0.018 0.000 0.900 27 V CB 1.646 33.480 31.823 0.018 0.000 0.983 27 V HN 0.853 nan 8.190 nan 0.000 0.459 28 N N 4.446 123.156 118.700 0.017 0.000 2.437 28 N HA 0.682 5.426 4.740 0.006 0.000 0.243 28 N C 0.431 175.962 175.510 0.035 0.000 1.041 28 N CA 0.714 53.785 53.050 0.034 0.000 0.940 28 N CB 1.431 39.915 38.487 -0.006 0.000 1.133 28 N HN 1.092 nan 8.380 nan 0.000 0.506 29 G N 0.261 109.089 108.800 0.046 0.000 2.302 29 G HA2 0.255 4.219 3.960 0.006 0.000 0.276 29 G HA3 0.255 4.219 3.960 0.006 0.000 0.276 29 G C -0.618 174.299 174.900 0.028 0.000 1.316 29 G CA -0.146 44.974 45.100 0.033 0.000 0.988 29 G HN 0.490 nan 8.290 nan 0.000 0.479 30 A N -0.698 122.156 122.820 0.056 0.000 2.431 30 A HA 0.607 4.931 4.320 0.006 0.000 0.239 30 A C 0.732 178.437 177.584 0.200 0.000 1.230 30 A CA 0.860 52.964 52.037 0.110 0.000 0.928 30 A CB 0.078 19.154 19.000 0.127 0.000 1.006 30 A HN 0.468 nan 8.150 nan 0.000 0.520 31 K N -0.119 120.367 120.400 0.143 0.000 2.221 31 K HA 0.623 4.946 4.320 0.006 0.000 0.258 31 K C -1.530 175.167 176.600 0.161 0.000 0.944 31 K CA -0.644 55.747 56.287 0.173 0.000 0.823 31 K CB 2.347 34.904 32.500 0.096 0.000 1.113 31 K HN 0.142 nan 8.250 nan 0.000 0.431 32 L N 1.839 123.205 121.223 0.238 0.000 2.343 32 L HA 0.334 4.677 4.340 0.006 0.000 0.278 32 L C -0.881 176.064 176.870 0.126 0.000 0.996 32 L CA 0.052 55.010 54.840 0.198 0.000 0.831 32 L CB 1.865 44.119 42.059 0.325 0.000 1.232 32 L HN 0.551 nan 8.230 nan 0.000 0.413 33 T N 4.139 118.713 114.554 0.034 0.000 2.869 33 T HA 0.531 4.885 4.350 0.006 0.000 0.295 33 T C -0.244 174.407 174.700 -0.082 0.000 0.987 33 T CA -0.229 61.849 62.100 -0.037 0.000 1.109 33 T CB 1.104 69.948 68.868 -0.040 0.000 0.932 33 T HN 0.386 nan 8.240 nan 0.000 0.518 34 V N 3.196 123.015 119.914 -0.160 0.000 2.555 34 V HA 0.511 4.635 4.120 0.006 0.000 0.302 34 V C 0.250 176.213 176.094 -0.217 0.000 1.038 34 V CA -0.790 61.361 62.300 -0.249 0.000 0.887 34 V CB 2.183 33.757 31.823 -0.414 0.000 0.991 34 V HN 0.950 nan 8.190 nan 0.000 0.434 35 T N 3.934 118.365 114.554 -0.205 0.000 2.807 35 T HA 0.512 4.865 4.350 0.006 0.000 0.279 35 T C -0.507 174.163 174.700 -0.050 0.000 0.993 35 T CA -0.617 61.423 62.100 -0.101 0.000 0.970 35 T CB 1.542 70.365 68.868 -0.075 0.000 0.950 35 T HN 0.592 nan 8.240 nan 0.000 0.441 36 K N 3.055 123.492 120.400 0.063 0.000 2.206 36 K HA 0.447 4.770 4.320 0.006 0.000 0.264 36 K C -0.705 175.967 176.600 0.122 0.000 0.967 36 K CA -0.571 55.803 56.287 0.146 0.000 0.844 36 K CB 0.669 33.344 32.500 0.292 0.000 1.099 36 K HN 0.392 nan 8.250 nan 0.000 0.441 37 N N 4.407 123.138 118.700 0.052 0.000 2.342 37 N HA 0.345 5.089 4.740 0.006 0.000 0.293 37 N C -1.195 174.276 175.510 -0.064 0.000 1.026 37 N CA -0.511 52.557 53.050 0.030 0.000 0.857 37 N CB 1.441 39.936 38.487 0.013 0.000 1.256 37 N HN 0.455 nan 8.380 nan 0.000 0.484 38 L N 1.718 122.896 121.223 -0.075 0.000 2.265 38 L HA 0.236 4.579 4.340 0.006 0.000 0.289 38 L C -0.056 176.764 176.870 -0.083 0.000 1.033 38 L CA -0.704 54.036 54.840 -0.167 0.000 0.814 38 L CB 1.047 42.938 42.059 -0.281 0.000 1.203 38 L HN 0.387 nan 8.230 nan 0.000 0.423 39 D N 5.050 125.403 120.400 -0.079 0.000 2.380 39 D HA 0.255 4.899 4.640 0.006 0.000 0.230 39 D C -0.362 175.909 176.300 -0.047 0.000 1.154 39 D CA -0.203 53.768 54.000 -0.047 0.000 0.859 39 D CB 0.726 41.503 40.800 -0.039 0.000 1.045 39 D HN 0.264 nan 8.370 nan 0.000 0.495 40 L N 4.715 125.918 121.223 -0.033 0.000 2.313 40 L HA 0.145 4.488 4.340 0.006 0.000 0.282 40 L C 1.704 178.559 176.870 -0.024 0.000 1.092 40 L CA -0.809 54.013 54.840 -0.029 0.000 0.831 40 L CB 1.400 43.449 42.059 -0.017 0.000 1.159 40 L HN 0.285 nan 8.230 nan 0.000 0.442 41 V N 1.761 121.659 119.914 -0.026 0.000 2.287 41 V HA -0.216 3.907 4.120 0.006 0.000 0.248 41 V C 1.105 177.185 176.094 -0.022 0.000 1.053 41 V CA 1.585 63.871 62.300 -0.023 0.000 1.027 41 V CB -0.579 31.230 31.823 -0.024 0.000 0.646 41 V HN 0.887 nan 8.190 nan 0.000 0.447 42 N N 0.235 118.920 118.700 -0.024 0.000 2.437 42 N HA 0.087 4.830 4.740 0.006 0.000 0.259 42 N C 1.089 176.588 175.510 -0.019 0.000 0.983 42 N CA 0.599 53.634 53.050 -0.025 0.000 0.937 42 N CB 1.746 40.212 38.487 -0.034 0.000 1.122 42 N HN 0.267 nan 8.380 nan 0.000 0.499 43 S N 2.919 118.610 115.700 -0.015 0.000 2.469 43 S HA -0.102 4.371 4.470 0.006 0.000 0.238 43 S C 0.773 175.370 174.600 -0.005 0.000 0.998 43 S CA 0.890 59.086 58.200 -0.008 0.000 0.957 43 S CB -0.426 62.770 63.200 -0.006 0.000 0.764 43 S HN 0.708 nan 8.310 nan 0.000 0.514 44 N N 1.757 120.450 118.700 -0.012 0.000 2.383 44 N HA 0.414 5.158 4.740 0.006 0.000 0.192 44 N C 0.283 175.786 175.510 -0.012 0.000 1.141 44 N CA 0.204 53.247 53.050 -0.012 0.000 0.851 44 N CB 0.106 38.578 38.487 -0.024 0.000 0.976 44 N HN 0.545 nan 8.380 nan 0.000 0.465 45 A N 0.684 123.499 122.820 -0.008 0.000 2.520 45 A HA 0.122 4.445 4.320 0.006 0.000 0.235 45 A C 0.103 177.705 177.584 0.030 0.000 1.065 45 A CA -0.118 51.916 52.037 -0.004 0.000 0.764 45 A CB 0.119 19.119 19.000 -0.000 0.000 1.002 45 A HN 0.164 nan 8.150 nan 0.000 0.502 46 L N 2.224 123.470 121.223 0.040 0.000 2.426 46 L HA 0.173 4.517 4.340 0.006 0.000 0.271 46 L C 0.276 177.299 176.870 0.256 0.000 1.169 46 L CA 0.318 55.243 54.840 0.141 0.000 0.836 46 L CB 0.451 42.590 42.059 0.133 0.000 1.112 46 L HN 0.455 nan 8.230 nan 0.000 0.465 47 I N 4.966 125.677 120.570 0.234 0.000 2.315 47 I HA 0.303 4.476 4.170 0.006 0.000 0.291 47 I C -2.045 174.131 176.117 0.099 0.000 1.006 47 I CA -2.580 58.819 61.300 0.165 0.000 1.265 47 I CB 1.032 39.118 38.000 0.143 0.000 1.387 47 I HN 0.367 nan 8.210 nan 0.000 0.475 48 P HA 0.092 nan 4.420 nan 0.000 0.274 48 P C -0.676 176.549 177.300 -0.125 0.000 1.231 48 P CA -0.481 62.380 63.100 -0.398 0.000 0.790 48 P CB 0.612 32.099 31.700 -0.354 0.000 0.951 49 N N 1.009 119.631 118.700 -0.131 0.000 2.399 49 N HA 0.183 4.926 4.740 0.006 0.000 0.259 49 N C 0.298 175.835 175.510 0.046 0.000 1.160 49 N CA 0.695 53.735 53.050 -0.016 0.000 0.946 49 N CB -0.021 38.434 38.487 -0.055 0.000 1.156 49 N HN 0.426 nan 8.380 nan 0.000 0.489 50 T N 0.273 114.855 114.554 0.047 0.000 2.786 50 T HA 0.258 4.611 4.350 0.006 0.000 0.316 50 T C -1.964 172.696 174.700 -0.067 0.000 1.503 50 T CA -0.794 61.292 62.100 -0.023 0.000 1.019 50 T CB 1.201 69.997 68.868 -0.120 0.000 1.415 50 T HN 0.512 nan 8.240 nan 0.000 0.496 51 D N 0.579 120.863 120.400 -0.194 0.000 2.374 51 D HA 0.668 5.311 4.640 0.006 0.000 0.239 51 D C -1.157 174.853 176.300 -0.484 0.000 0.991 51 D CA -0.568 53.322 54.000 -0.182 0.000 0.960 51 D CB 0.698 41.439 40.800 -0.098 0.000 1.284 51 D HN 0.390 nan 8.370 nan 0.000 0.512 52 F N -0.626 119.302 119.950 -0.037 0.000 2.529 52 F HA 0.483 5.014 4.527 0.005 0.000 0.320 52 F C 0.331 175.780 175.800 -0.585 0.000 1.118 52 F CA -0.771 57.091 58.000 -0.229 0.000 0.915 52 F CB 2.525 41.441 39.000 -0.141 0.000 1.161 52 F HN 0.353 nan 8.300 nan 0.000 0.445 53 T N -0.307 113.954 114.554 -0.489 0.000 2.823 53 T HA 0.767 5.120 4.350 0.006 0.000 0.279 53 T C -1.022 173.225 174.700 -0.755 0.000 0.998 53 T CA -0.640 61.143 62.100 -0.528 0.000 0.994 53 T CB 0.973 69.713 68.868 -0.214 0.000 0.960 53 T HN 0.200 nan 8.240 nan 0.000 0.448 54 F N 1.122 121.095 119.950 0.039 0.000 2.507 54 F HA 0.625 5.155 4.527 0.005 0.000 0.325 54 F C 0.348 176.324 175.800 0.293 0.000 1.116 54 F CA -1.197 56.860 58.000 0.096 0.000 0.930 54 F CB 2.169 41.234 39.000 0.108 0.000 1.146 54 F HN 0.597 nan 8.300 nan 0.000 0.447 55 K N 3.862 124.502 120.400 0.400 0.000 2.221 55 K HA 0.696 5.019 4.320 0.006 0.000 0.258 55 K C -1.458 175.246 176.600 0.174 0.000 0.944 55 K CA -0.623 55.830 56.287 0.277 0.000 0.823 55 K CB 1.786 34.376 32.500 0.150 0.000 1.113 55 K HN 0.836 nan 8.250 nan 0.000 0.431 56 I N 3.879 124.398 120.570 -0.084 0.000 2.433 56 I HA 0.290 4.464 4.170 0.006 0.000 0.292 56 I C -1.162 174.938 176.117 -0.028 0.000 1.001 56 I CA -0.225 60.915 61.300 -0.266 0.000 1.119 56 I CB 1.141 38.564 38.000 -0.961 0.000 1.289 56 I HN 0.809 nan 8.210 nan 0.000 0.438 57 E N 7.024 127.297 120.200 0.121 0.000 2.408 57 E HA 0.579 4.933 4.350 0.006 0.000 0.275 57 E C -2.865 173.862 176.600 0.211 0.000 0.935 57 E CA -2.556 53.941 56.400 0.161 0.000 0.775 57 E CB 1.482 31.240 29.700 0.096 0.000 1.277 57 E HN 0.191 nan 8.360 nan 0.000 0.455 58 P HA -0.032 nan 4.420 nan 0.000 0.265 58 P C -0.788 176.498 177.300 -0.024 0.000 1.193 58 P CA 0.158 63.194 63.100 -0.106 0.000 0.765 58 P CB 0.377 32.040 31.700 -0.063 0.000 0.823 59 D N 1.827 122.205 120.400 -0.037 0.000 2.343 59 D HA 0.036 4.679 4.640 0.006 0.000 0.255 59 D C 0.850 177.143 176.300 -0.011 0.000 1.187 59 D CA 0.224 54.236 54.000 0.020 0.000 0.875 59 D CB 0.568 41.411 40.800 0.072 0.000 1.136 59 D HN 0.294 nan 8.370 nan 0.000 0.469 60 T N -0.854 113.696 114.554 -0.006 0.000 3.065 60 T HA -0.071 4.283 4.350 0.006 0.000 0.252 60 T C 1.667 176.347 174.700 -0.033 0.000 1.099 60 T CA 0.726 62.817 62.100 -0.015 0.000 1.063 60 T CB -0.181 68.687 68.868 -0.001 0.000 0.948 60 T HN 0.431 nan 8.240 nan 0.000 0.506 61 T N 0.347 114.875 114.554 -0.043 0.000 3.055 61 T HA 0.149 4.502 4.350 0.006 0.000 0.265 61 T C 0.808 175.444 174.700 -0.106 0.000 1.111 61 T CA -0.227 61.837 62.100 -0.060 0.000 1.118 61 T CB -0.869 67.970 68.868 -0.048 0.000 0.909 61 T HN 0.221 nan 8.240 nan 0.000 0.501 62 V N 3.780 123.606 119.914 -0.147 0.000 2.557 62 V HA 0.042 4.165 4.120 0.006 0.000 0.301 62 V C 0.392 176.373 176.094 -0.188 0.000 1.026 62 V CA -0.516 61.639 62.300 -0.241 0.000 1.137 62 V CB -0.338 31.309 31.823 -0.295 0.000 0.917 62 V HN 0.514 nan 8.190 nan 0.000 0.484 63 N N 4.880 123.461 118.700 -0.198 0.000 2.400 63 N HA 0.028 4.772 4.740 0.006 0.000 0.278 63 N C 0.307 175.699 175.510 -0.197 0.000 1.247 63 N CA 0.157 53.110 53.050 -0.161 0.000 0.970 63 N CB 0.256 38.659 38.487 -0.140 0.000 1.312 63 N HN 0.676 nan 8.380 nan 0.000 0.488 64 E N 1.404 121.496 120.200 -0.181 0.000 2.341 64 E HA -0.058 4.296 4.350 0.006 0.000 0.256 64 E C -0.270 176.164 176.600 -0.277 0.000 1.125 64 E CA 0.399 56.654 56.400 -0.241 0.000 0.939 64 E CB 0.560 30.160 29.700 -0.166 0.000 0.991 64 E HN 0.415 nan 8.360 nan 0.000 0.458 65 D N 1.443 121.608 120.400 -0.392 0.000 2.487 65 D HA 0.215 4.858 4.640 0.006 0.000 0.262 65 D C 1.174 177.201 176.300 -0.455 0.000 1.130 65 D CA -0.495 53.304 54.000 -0.335 0.000 1.038 65 D CB 1.333 41.956 40.800 -0.294 0.000 1.142 65 D HN 0.413 nan 8.370 nan 0.000 0.575 66 G N -0.011 108.615 108.800 -0.289 0.000 2.559 66 G HA2 -0.172 3.791 3.960 0.006 0.000 0.216 66 G HA3 -0.172 3.791 3.960 0.006 0.000 0.216 66 G C 0.966 175.698 174.900 -0.279 0.000 1.126 66 G CA 0.440 45.399 45.100 -0.235 0.000 0.778 66 G HN 0.408 nan 8.290 nan 0.000 0.543 67 N N -0.434 118.058 118.700 -0.347 0.000 2.474 67 N HA 0.076 4.820 4.740 0.006 0.000 0.224 67 N C 0.259 175.631 175.510 -0.231 0.000 1.092 67 N CA 0.188 53.138 53.050 -0.167 0.000 0.844 67 N CB 0.613 39.068 38.487 -0.053 0.000 1.381 67 N HN 0.218 nan 8.380 nan 0.000 0.458 68 K N 0.676 120.856 120.400 -0.367 0.000 2.183 68 K HA 0.421 4.745 4.320 0.006 0.000 0.274 68 K C -0.999 175.286 176.600 -0.525 0.000 1.009 68 K CA -0.144 56.020 56.287 -0.206 0.000 0.888 68 K CB 1.158 33.582 32.500 -0.128 0.000 1.078 68 K HN -0.114 nan 8.250 nan 0.000 0.459 69 F N 1.023 120.838 119.950 -0.226 0.000 2.577 69 F HA 0.354 4.883 4.527 0.004 0.000 0.318 69 F C 0.356 176.083 175.800 -0.123 0.000 1.065 69 F CA -1.219 56.590 58.000 -0.318 0.000 0.929 69 F CB 1.477 39.986 39.000 -0.818 0.000 1.237 69 F HN 0.141 nan 8.300 nan 0.000 0.468 70 K N 1.171 121.641 120.400 0.117 0.000 2.448 70 K HA 0.240 4.564 4.320 0.006 0.000 0.278 70 K C 0.478 177.157 176.600 0.131 0.000 1.009 70 K CA -0.124 56.211 56.287 0.080 0.000 0.995 70 K CB 0.384 32.917 32.500 0.055 0.000 0.917 70 K HN 0.860 nan 8.250 nan 0.000 0.481 71 G N 1.453 110.180 108.800 -0.121 0.000 2.559 71 G HA2 0.094 4.057 3.960 0.006 0.000 0.235 71 G HA3 0.094 4.057 3.960 0.006 0.000 0.235 71 G C -0.264 174.607 174.900 -0.048 0.000 1.266 71 G CA -0.658 44.174 45.100 -0.446 0.000 0.847 71 G HN 0.355 nan 8.290 nan 0.000 0.583 72 V N 1.894 121.941 119.914 0.223 0.000 2.432 72 V HA 0.487 4.611 4.120 0.006 0.000 0.275 72 V C 1.020 177.235 176.094 0.202 0.000 1.043 72 V CA -0.529 61.855 62.300 0.140 0.000 0.925 72 V CB 0.892 32.666 31.823 -0.081 0.000 0.985 72 V HN 1.053 nan 8.190 nan 0.000 0.466 73 A N 5.803 128.684 122.820 0.102 0.000 2.511 73 A HA 0.464 4.787 4.320 0.006 0.000 0.242 73 A C -0.304 177.288 177.584 0.014 0.000 1.069 73 A CA -0.150 51.944 52.037 0.096 0.000 0.763 73 A CB -0.135 18.890 19.000 0.043 0.000 1.001 73 A HN 0.678 nan 8.150 nan 0.000 0.498 74 L N 2.234 123.439 121.223 -0.030 0.000 2.418 74 L HA 0.199 4.542 4.340 0.006 0.000 0.265 74 L C 1.413 178.231 176.870 -0.086 0.000 1.143 74 L CA 0.170 54.927 54.840 -0.140 0.000 0.809 74 L CB 0.314 42.203 42.059 -0.284 0.000 1.124 74 L HN 0.735 nan 8.230 nan 0.000 0.456 75 N N -0.099 118.546 118.700 -0.091 0.000 2.309 75 N HA -0.062 4.682 4.740 0.006 0.000 0.182 75 N C -0.070 175.417 175.510 -0.037 0.000 1.018 75 N CA 0.857 53.873 53.050 -0.057 0.000 0.876 75 N CB 0.057 38.509 38.487 -0.058 0.000 0.972 75 N HN 0.606 nan 8.380 nan 0.000 0.434 76 T N 1.660 116.191 114.554 -0.039 0.000 3.241 76 T HA 0.218 4.571 4.350 0.006 0.000 0.387 76 T C -2.087 172.642 174.700 0.048 0.000 1.451 76 T CA -1.114 60.988 62.100 0.004 0.000 1.363 76 T CB 2.152 71.023 68.868 0.005 0.000 1.074 76 T HN 0.101 nan 8.240 nan 0.000 0.598 77 P HA 0.148 nan 4.420 nan 0.000 0.241 77 P C -0.055 177.369 177.300 0.207 0.000 1.191 77 P CA 0.238 63.371 63.100 0.056 0.000 0.771 77 P CB 0.309 32.025 31.700 0.026 0.000 0.929 78 M N -0.746 118.985 119.600 0.218 0.000 2.465 78 M HA 0.456 4.939 4.480 0.006 0.000 0.316 78 M C -0.121 176.281 176.300 0.171 0.000 1.121 78 M CA -0.271 55.172 55.300 0.239 0.000 0.934 78 M CB 2.084 34.744 32.600 0.100 0.000 1.692 78 M HN -0.313 nan 8.290 nan 0.000 0.444 79 T N 2.193 116.806 114.554 0.098 0.000 2.883 79 T HA 0.759 5.112 4.350 0.006 0.000 0.301 79 T C -1.535 173.160 174.700 -0.008 0.000 1.158 79 T CA -0.672 61.391 62.100 -0.063 0.000 1.007 79 T CB 2.205 70.873 68.868 -0.333 0.000 1.186 79 T HN 0.847 nan 8.240 nan 0.000 0.499 80 K N 0.767 121.159 120.400 -0.012 0.000 2.533 80 K HA 0.809 5.132 4.320 0.006 0.000 0.272 80 K C -1.406 175.222 176.600 0.047 0.000 0.985 80 K CA -0.940 55.335 56.287 -0.021 0.000 0.876 80 K CB 1.810 34.260 32.500 -0.083 0.000 1.452 80 K HN 0.494 nan 8.250 nan 0.000 0.439 81 V N -1.844 118.130 119.914 0.099 0.000 2.864 81 V HA 0.720 4.844 4.120 0.006 0.000 0.314 81 V C -1.006 175.135 176.094 0.078 0.000 1.073 81 V CA -0.463 61.891 62.300 0.090 0.000 0.956 81 V CB 1.736 33.657 31.823 0.165 0.000 1.023 81 V HN 0.873 nan 8.190 nan 0.000 0.435 82 T N 3.202 117.732 114.554 -0.040 0.000 2.841 82 T HA 0.648 5.001 4.350 0.006 0.000 0.285 82 T C -1.218 173.413 174.700 -0.116 0.000 0.991 82 T CA -0.096 61.998 62.100 -0.011 0.000 0.966 82 T CB 1.055 69.908 68.868 -0.025 0.000 0.962 82 T HN 0.640 nan 8.240 nan 0.000 0.438 83 Y N 1.833 122.181 120.300 0.081 0.000 2.387 83 Y HA 0.605 5.158 4.550 0.006 0.000 0.330 83 Y C 1.250 177.165 175.900 0.026 0.000 1.133 83 Y CA -0.627 57.518 58.100 0.076 0.000 1.152 83 Y CB 1.715 40.250 38.460 0.125 0.000 1.215 83 Y HN 0.709 nan 8.280 nan 0.000 0.466 84 T N -2.572 112.077 114.554 0.157 0.000 2.901 84 T HA 0.315 4.668 4.350 0.006 0.000 0.293 84 T C 0.396 175.153 174.700 0.096 0.000 1.084 84 T CA -0.981 61.171 62.100 0.086 0.000 1.008 84 T CB 1.282 70.175 68.868 0.042 0.000 1.170 84 T HN 0.690 nan 8.240 nan 0.000 0.509 85 N N 0.823 119.561 118.700 0.063 0.000 2.091 85 N HA -0.205 4.538 4.740 0.006 0.000 0.193 85 N C 1.975 177.538 175.510 0.089 0.000 1.021 85 N CA 1.530 54.632 53.050 0.087 0.000 0.862 85 N CB -0.219 38.319 38.487 0.086 0.000 1.018 85 N HN 0.790 nan 8.380 nan 0.000 0.429 86 S N 0.360 116.101 115.700 0.068 0.000 2.537 86 S HA -0.087 4.386 4.470 0.006 0.000 0.240 86 S C 1.024 175.662 174.600 0.064 0.000 0.981 86 S CA 0.862 59.096 58.200 0.057 0.000 0.948 86 S CB 0.002 63.226 63.200 0.039 0.000 0.759 86 S HN 0.185 nan 8.310 nan 0.000 0.531 87 D N 1.533 121.987 120.400 0.091 0.000 2.371 87 D HA 0.018 4.661 4.640 0.006 0.000 0.221 87 D C 0.677 177.043 176.300 0.110 0.000 0.986 87 D CA 0.465 54.532 54.000 0.111 0.000 0.899 87 D CB -0.120 40.792 40.800 0.188 0.000 0.902 87 D HN 0.603 nan 8.370 nan 0.000 0.530 88 K N 0.140 120.597 120.400 0.096 0.000 2.484 88 K HA 0.125 4.449 4.320 0.006 0.000 0.280 88 K C 1.065 177.701 176.600 0.060 0.000 1.013 88 K CA 0.896 57.231 56.287 0.080 0.000 1.029 88 K CB 0.355 32.899 32.500 0.074 0.000 0.902 88 K HN 0.134 nan 8.250 nan 0.000 0.481 89 G N 2.483 111.314 108.800 0.053 0.000 2.195 89 G HA2 -0.249 3.714 3.960 0.006 0.000 0.246 89 G HA3 -0.249 3.714 3.960 0.006 0.000 0.246 89 G C 0.490 175.415 174.900 0.041 0.000 0.984 89 G CA 0.049 45.173 45.100 0.040 0.000 0.633 89 G HN 0.963 nan 8.290 nan 0.000 0.525 90 G N 0.129 108.962 108.800 0.055 0.000 2.485 90 G HA2 0.503 4.467 3.960 0.006 0.000 0.260 90 G HA3 0.503 4.467 3.960 0.006 0.000 0.260 90 G C 1.495 176.428 174.900 0.056 0.000 1.459 90 G CA 1.166 46.298 45.100 0.054 0.000 1.060 90 G HN 1.314 nan 8.290 nan 0.000 0.546 91 S N -0.896 114.839 115.700 0.058 0.000 2.527 91 S HA -0.044 4.430 4.470 0.006 0.000 0.222 91 S C 1.130 175.782 174.600 0.086 0.000 0.985 91 S CA 0.921 59.155 58.200 0.056 0.000 0.921 91 S CB -0.211 63.014 63.200 0.042 0.000 0.772 91 S HN 0.653 nan 8.310 nan 0.000 0.529 92 N N 0.593 119.378 118.700 0.141 0.000 2.713 92 N HA -0.125 4.618 4.740 0.006 0.000 0.251 92 N C -0.840 174.841 175.510 0.285 0.000 1.117 92 N CA 1.568 54.759 53.050 0.235 0.000 0.770 92 N CB -2.143 36.411 38.487 0.112 0.000 1.137 92 N HN 0.524 nan 8.380 nan 0.000 0.566 93 T N 0.904 115.568 114.554 0.184 0.000 2.807 93 T HA 0.556 4.910 4.350 0.006 0.000 0.279 93 T C 0.175 174.912 174.700 0.061 0.000 0.993 93 T CA -0.491 61.689 62.100 0.134 0.000 0.970 93 T CB 2.474 71.381 68.868 0.065 0.000 0.950 93 T HN 0.011 nan 8.240 nan 0.000 0.441 94 K N 1.537 121.965 120.400 0.047 0.000 2.477 94 K HA 0.710 5.033 4.320 0.006 0.000 0.255 94 K C -0.546 176.054 176.600 0.000 0.000 0.952 94 K CA -0.953 55.309 56.287 -0.043 0.000 0.826 94 K CB 2.226 34.598 32.500 -0.213 0.000 1.331 94 K HN 0.728 nan 8.250 nan 0.000 0.437 95 T N -1.510 113.031 114.554 -0.022 0.000 2.908 95 T HA 0.878 5.232 4.350 0.006 0.000 0.290 95 T C -0.625 174.058 174.700 -0.028 0.000 1.034 95 T CA -0.773 61.310 62.100 -0.028 0.000 1.010 95 T CB 1.940 70.784 68.868 -0.040 0.000 1.068 95 T HN 0.634 nan 8.240 nan 0.000 0.481 96 A N 1.498 124.287 122.820 -0.051 0.000 2.552 96 A HA 0.941 5.265 4.320 0.006 0.000 0.288 96 A C -1.041 176.450 177.584 -0.155 0.000 1.193 96 A CA -1.058 50.931 52.037 -0.080 0.000 0.713 96 A CB 1.562 20.538 19.000 -0.039 0.000 1.305 96 A HN 1.176 nan 8.150 nan 0.000 0.424 97 E N -0.361 119.720 120.200 -0.199 0.000 2.390 97 E HA 0.668 5.021 4.350 0.006 0.000 0.277 97 E C -1.852 174.585 176.600 -0.273 0.000 0.939 97 E CA -0.645 55.634 56.400 -0.201 0.000 0.769 97 E CB 1.363 31.029 29.700 -0.057 0.000 1.251 97 E HN 0.316 nan 8.360 nan 0.000 0.450 98 F N 0.955 120.917 119.950 0.020 0.000 2.397 98 F HA 0.344 4.874 4.527 0.006 0.000 0.331 98 F C 0.206 175.973 175.800 -0.056 0.000 1.090 98 F CA -0.556 57.409 58.000 -0.059 0.000 1.065 98 F CB 1.350 40.291 39.000 -0.098 0.000 1.184 98 F HN 0.448 nan 8.300 nan 0.000 0.499 99 D N 1.786 122.202 120.400 0.026 0.000 2.381 99 D HA 0.266 4.909 4.640 0.006 0.000 0.235 99 D C -0.394 175.816 176.300 -0.149 0.000 1.068 99 D CA -0.289 53.714 54.000 0.004 0.000 0.832 99 D CB 0.523 41.319 40.800 -0.007 0.000 1.101 99 D HN 0.300 nan 8.370 nan 0.000 0.515 100 F N 1.348 121.313 119.950 0.025 0.000 2.695 100 F HA 0.044 4.574 4.527 0.005 0.000 0.303 100 F C 2.417 178.234 175.800 0.029 0.000 1.091 100 F CA -0.073 57.939 58.000 0.021 0.000 1.300 100 F CB 0.237 39.270 39.000 0.054 0.000 1.071 100 F HN 0.344 nan 8.300 nan 0.000 0.578 101 S N -0.246 115.538 115.700 0.141 0.000 2.383 101 S HA -0.241 4.233 4.470 0.006 0.000 0.227 101 S C 1.746 176.363 174.600 0.028 0.000 1.026 101 S CA 1.456 59.708 58.200 0.086 0.000 0.981 101 S CB -0.444 62.787 63.200 0.052 0.000 0.818 101 S HN 0.555 nan 8.310 nan 0.000 0.472 102 E N 0.858 121.049 120.200 -0.016 0.000 2.489 102 E HA 0.154 4.507 4.350 0.006 0.000 0.193 102 E C -0.591 175.938 176.600 -0.117 0.000 1.057 102 E CA -0.211 56.154 56.400 -0.058 0.000 0.866 102 E CB 0.259 29.924 29.700 -0.058 0.000 0.916 102 E HN 0.365 nan 8.360 nan 0.000 0.500 103 V N 1.674 121.494 119.914 -0.158 0.000 2.555 103 V HA 0.046 4.169 4.120 0.006 0.000 0.286 103 V C 0.362 176.161 176.094 -0.492 0.000 1.044 103 V CA 0.080 62.158 62.300 -0.370 0.000 1.026 103 V CB 1.395 32.908 31.823 -0.517 0.000 0.981 103 V HN 0.096 nan 8.190 nan 0.000 0.480 104 T N 6.546 120.818 114.554 -0.469 0.000 2.728 104 T HA 0.497 4.851 4.350 0.006 0.000 0.296 104 T C -0.514 173.896 174.700 -0.483 0.000 0.940 104 T CA 0.113 62.007 62.100 -0.344 0.000 1.013 104 T CB -0.163 68.595 68.868 -0.183 0.000 0.912 104 T HN 0.314 nan 8.240 nan 0.000 0.484 105 F N 2.058 121.912 119.950 -0.159 0.000 2.411 105 F HA 0.326 4.856 4.527 0.005 0.000 0.352 105 F C 1.567 177.288 175.800 -0.132 0.000 1.123 105 F CA -1.046 56.794 58.000 -0.267 0.000 1.044 105 F CB 1.245 39.971 39.000 -0.457 0.000 1.135 105 F HN 0.605 nan 8.300 nan 0.000 0.461 106 E N 2.041 122.288 120.200 0.079 0.000 2.274 106 E HA -0.027 4.326 4.350 0.006 0.000 0.194 106 E C -0.061 176.596 176.600 0.095 0.000 0.996 106 E CA 0.861 57.305 56.400 0.073 0.000 0.840 106 E CB 0.289 30.024 29.700 0.058 0.000 0.772 106 E HN 0.529 nan 8.360 nan 0.000 0.491 107 K N 0.405 120.854 120.400 0.082 0.000 2.532 107 K HA 0.354 4.678 4.320 0.006 0.000 0.265 107 K C -2.887 173.773 176.600 0.099 0.000 0.948 107 K CA -2.183 54.147 56.287 0.071 0.000 0.842 107 K CB 2.272 34.754 32.500 -0.030 0.000 1.392 107 K HN -0.233 nan 8.250 nan 0.000 0.436 108 P HA 0.281 nan 4.420 nan 0.000 0.272 108 P C -0.433 176.981 177.300 0.189 0.000 1.223 108 P CA -0.064 63.132 63.100 0.160 0.000 0.784 108 P CB 0.904 32.715 31.700 0.185 0.000 0.923 109 G N -0.394 108.524 108.800 0.196 0.000 2.343 109 G HA2 0.272 4.235 3.960 0.006 0.000 0.289 109 G HA3 0.272 4.235 3.960 0.006 0.000 0.289 109 G C -1.841 173.113 174.900 0.090 0.000 1.295 109 G CA -0.660 44.572 45.100 0.219 0.000 0.869 109 G HN 0.336 nan 8.290 nan 0.000 0.522 110 V N 0.949 120.863 119.914 0.001 0.000 2.350 110 V HA 0.516 4.639 4.120 0.006 0.000 0.276 110 V C -0.958 175.078 176.094 -0.096 0.000 1.028 110 V CA -0.575 61.591 62.300 -0.223 0.000 0.860 110 V CB 0.495 32.084 31.823 -0.389 0.000 0.990 110 V HN 0.523 nan 8.190 nan 0.000 0.453 111 Y N 4.066 124.276 120.300 -0.150 0.000 2.330 111 Y HA 0.560 5.112 4.550 0.004 0.000 0.336 111 Y C -0.191 175.688 175.900 -0.034 0.000 1.036 111 Y CA -0.699 57.430 58.100 0.048 0.000 1.125 111 Y CB 1.142 39.661 38.460 0.099 0.000 1.194 111 Y HN 0.530 nan 8.280 nan 0.000 0.469 112 Y N 2.795 123.105 120.300 0.016 0.000 2.341 112 Y HA 0.500 5.053 4.550 0.005 0.000 0.337 112 Y C -0.811 174.977 175.900 -0.186 0.000 1.014 112 Y CA -0.858 57.239 58.100 -0.006 0.000 1.111 112 Y CB 1.090 39.538 38.460 -0.019 0.000 1.194 112 Y HN 0.514 nan 8.280 nan 0.000 0.462 113 Y N 1.444 121.868 120.300 0.207 0.000 2.605 113 Y HA 0.537 5.090 4.550 0.006 0.000 0.343 113 Y C -0.554 175.413 175.900 0.112 0.000 1.036 113 Y CA -1.523 56.667 58.100 0.151 0.000 1.065 113 Y CB 1.724 40.267 38.460 0.138 0.000 1.288 113 Y HN 0.259 nan 8.280 nan 0.000 0.481 114 K N 1.607 122.163 120.400 0.259 0.000 2.270 114 K HA 0.653 4.976 4.320 0.006 0.000 0.255 114 K C -1.426 175.296 176.600 0.204 0.000 0.936 114 K CA -0.817 55.591 56.287 0.202 0.000 0.809 114 K CB 2.553 35.148 32.500 0.160 0.000 1.131 114 K HN 0.396 nan 8.250 nan 0.000 0.427 115 V N 2.361 122.430 119.914 0.258 0.000 2.448 115 V HA 0.467 4.591 4.120 0.006 0.000 0.295 115 V C -0.023 176.371 176.094 0.500 0.000 1.025 115 V CA -0.589 61.904 62.300 0.322 0.000 0.859 115 V CB 1.694 33.706 31.823 0.316 0.000 0.988 115 V HN 0.998 nan 8.190 nan 0.000 0.431 116 T N 0.722 115.533 114.554 0.430 0.000 2.901 116 T HA 0.643 4.997 4.350 0.006 0.000 0.293 116 T C -0.778 174.015 174.700 0.156 0.000 1.084 116 T CA -0.806 61.521 62.100 0.379 0.000 1.008 116 T CB 2.377 71.389 68.868 0.240 0.000 1.170 116 T HN 0.648 nan 8.240 nan 0.000 0.509 117 E N 0.290 120.434 120.200 -0.094 0.000 2.197 117 E HA 0.303 4.656 4.350 0.006 0.000 0.281 117 E C -0.852 175.731 176.600 -0.029 0.000 0.995 117 E CA -0.497 55.801 56.400 -0.170 0.000 0.808 117 E CB 0.885 30.382 29.700 -0.339 0.000 1.093 117 E HN 0.582 nan 8.360 nan 0.000 0.394 118 E N 3.301 123.458 120.200 -0.072 0.000 2.187 118 E HA 0.289 4.643 4.350 0.006 0.000 0.268 118 E C -1.092 175.447 176.600 -0.102 0.000 0.896 118 E CA -0.892 55.475 56.400 -0.056 0.000 0.766 118 E CB 1.796 31.471 29.700 -0.042 0.000 1.142 118 E HN 0.111 nan 8.360 nan 0.000 0.408 119 K N 4.489 124.796 120.400 -0.154 0.000 2.668 119 K HA 0.245 4.568 4.320 0.006 0.000 0.246 119 K C 0.420 176.864 176.600 -0.259 0.000 0.976 119 K CA -0.393 55.735 56.287 -0.264 0.000 0.902 119 K CB 0.367 32.551 32.500 -0.525 0.000 1.172 119 K HN 0.383 nan 8.250 nan 0.000 0.452 120 I N 0.347 120.813 120.570 -0.174 0.000 2.045 120 I HA -0.158 4.015 4.170 0.006 0.000 0.233 120 I C 0.372 176.403 176.117 -0.144 0.000 1.048 120 I CA 1.253 62.476 61.300 -0.128 0.000 1.313 120 I CB -0.161 37.787 38.000 -0.086 0.000 1.043 120 I HN 0.655 nan 8.210 nan 0.000 0.393 121 D N 1.769 122.093 120.400 -0.127 0.000 2.280 121 D HA 0.133 4.776 4.640 0.006 0.000 0.236 121 D C -0.095 176.124 176.300 -0.135 0.000 1.082 121 D CA -0.342 53.602 54.000 -0.095 0.000 0.834 121 D CB 1.042 41.827 40.800 -0.025 0.000 1.100 121 D HN 0.109 nan 8.370 nan 0.000 0.486 122 K N 2.125 122.433 120.400 -0.153 0.000 2.401 122 K HA 0.163 4.486 4.320 0.006 0.000 0.278 122 K C -0.765 175.839 176.600 0.006 0.000 1.018 122 K CA -0.416 55.793 56.287 -0.131 0.000 0.981 122 K CB 0.708 33.176 32.500 -0.054 0.000 0.933 122 K HN 0.076 nan 8.250 nan 0.000 0.477 123 V N 6.396 126.357 119.914 0.077 0.000 2.498 123 V HA 0.194 4.318 4.120 0.006 0.000 0.279 123 V C -2.076 173.936 176.094 -0.136 0.000 1.048 123 V CA -2.043 60.124 62.300 -0.221 0.000 0.967 123 V CB 0.971 32.597 31.823 -0.328 0.000 0.988 123 V HN 0.872 nan 8.190 nan 0.000 0.473 124 P HA 0.193 nan 4.420 nan 0.000 0.263 124 P C 0.892 178.167 177.300 -0.040 0.000 1.195 124 P CA 1.270 64.336 63.100 -0.056 0.000 0.762 124 P CB 0.471 32.163 31.700 -0.013 0.000 0.799 125 G N 1.459 110.256 108.800 -0.005 0.000 2.175 125 G HA2 -0.186 3.777 3.960 0.006 0.000 0.244 125 G HA3 -0.186 3.777 3.960 0.006 0.000 0.244 125 G C -0.062 174.819 174.900 -0.031 0.000 0.982 125 G CA -0.226 44.869 45.100 -0.008 0.000 0.641 125 G HN 0.523 nan 8.290 nan 0.000 0.527 126 V N 1.924 121.810 119.914 -0.047 0.000 2.398 126 V HA 0.700 4.823 4.120 0.006 0.000 0.286 126 V C 0.700 176.685 176.094 -0.183 0.000 1.026 126 V CA -0.057 62.157 62.300 -0.143 0.000 0.868 126 V CB 1.715 33.419 31.823 -0.200 0.000 0.982 126 V HN 0.943 nan 8.190 nan 0.000 0.443 127 S N 4.641 120.212 115.700 -0.215 0.000 2.508 127 S HA 0.669 5.143 4.470 0.006 0.000 0.284 127 S C -1.070 173.382 174.600 -0.247 0.000 1.192 127 S CA -0.563 57.571 58.200 -0.110 0.000 1.070 127 S CB 0.669 63.844 63.200 -0.041 0.000 1.004 127 S HN 0.453 nan 8.310 nan 0.000 0.493 128 Y N 1.153 121.510 120.300 0.095 0.000 2.335 128 Y HA 0.307 4.861 4.550 0.006 0.000 0.339 128 Y C 0.650 176.625 175.900 0.125 0.000 0.987 128 Y CA -0.819 57.356 58.100 0.126 0.000 1.140 128 Y CB 0.816 39.350 38.460 0.124 0.000 1.173 128 Y HN 0.664 nan 8.280 nan 0.000 0.486 129 D N 2.272 122.822 120.400 0.250 0.000 2.426 129 D HA -0.048 4.595 4.640 0.006 0.000 0.261 129 D C 0.995 177.485 176.300 0.317 0.000 1.245 129 D CA 0.453 54.623 54.000 0.283 0.000 0.917 129 D CB 0.823 41.865 40.800 0.403 0.000 1.123 129 D HN 0.766 nan 8.370 nan 0.000 0.508 130 T N -0.265 114.433 114.554 0.240 0.000 3.129 130 T HA 0.017 4.371 4.350 0.006 0.000 0.251 130 T C 0.957 175.786 174.700 0.215 0.000 1.117 130 T CA -0.337 61.886 62.100 0.204 0.000 1.034 130 T CB -0.160 68.791 68.868 0.139 0.000 0.968 130 T HN 0.205 nan 8.240 nan 0.000 0.526 131 T N 3.031 117.741 114.554 0.260 0.000 2.933 131 T HA 0.181 4.534 4.350 0.006 0.000 0.306 131 T C 0.109 174.975 174.700 0.277 0.000 1.045 131 T CA 0.236 62.445 62.100 0.182 0.000 1.143 131 T CB 0.638 69.550 68.868 0.074 0.000 1.003 131 T HN 0.338 nan 8.240 nan 0.000 0.540 132 S N 2.114 117.888 115.700 0.123 0.000 2.449 132 S HA 0.518 4.991 4.470 0.006 0.000 0.310 132 S C -1.207 173.426 174.600 0.056 0.000 1.096 132 S CA -0.724 57.584 58.200 0.179 0.000 1.095 132 S CB 0.223 63.502 63.200 0.130 0.000 1.007 132 S HN 0.518 nan 8.310 nan 0.000 0.474 133 Y N 2.268 122.635 120.300 0.112 0.000 2.323 133 Y HA 0.328 4.881 4.550 0.005 0.000 0.331 133 Y C 1.139 177.019 175.900 -0.033 0.000 1.092 133 Y CA -0.329 57.774 58.100 0.005 0.000 1.150 133 Y CB 1.458 39.909 38.460 -0.015 0.000 1.200 133 Y HN 0.432 nan 8.280 nan 0.000 0.472 134 T N 3.736 118.254 114.554 -0.059 0.000 2.771 134 T HA 0.431 4.784 4.350 0.006 0.000 0.291 134 T C -0.637 173.900 174.700 -0.272 0.000 0.954 134 T CA -0.513 61.474 62.100 -0.189 0.000 1.045 134 T CB 0.450 69.066 68.868 -0.420 0.000 0.917 134 T HN 0.282 nan 8.240 nan 0.000 0.484 135 V N 4.881 124.766 119.914 -0.050 0.000 2.378 135 V HA 0.308 4.431 4.120 0.006 0.000 0.288 135 V C -0.125 175.942 176.094 -0.044 0.000 1.016 135 V CA -0.832 61.450 62.300 -0.029 0.000 0.840 135 V CB 1.590 33.446 31.823 0.055 0.000 0.994 135 V HN 0.824 nan 8.190 nan 0.000 0.431 136 Q N 3.589 123.302 119.800 -0.145 0.000 2.331 136 Q HA 0.525 4.869 4.340 0.006 0.000 0.257 136 Q C -0.940 174.936 176.000 -0.207 0.000 0.957 136 Q CA -0.502 55.101 55.803 -0.334 0.000 0.923 136 Q CB 2.341 30.881 28.738 -0.329 0.000 1.212 136 Q HN 0.571 nan 8.270 nan 0.000 0.443 137 V N 3.903 123.677 119.914 -0.232 0.000 2.350 137 V HA 0.137 4.260 4.120 0.006 0.000 0.276 137 V C -0.097 175.785 176.094 -0.354 0.000 1.028 137 V CA -0.648 61.473 62.300 -0.298 0.000 0.860 137 V CB 0.657 32.258 31.823 -0.370 0.000 0.990 137 V HN 0.733 nan 8.190 nan 0.000 0.453 138 H N 3.892 122.680 119.070 -0.469 0.000 2.846 138 H HA 0.340 4.900 4.556 0.006 0.000 0.278 138 H C -0.649 174.406 175.328 -0.455 0.000 1.117 138 H CA -0.277 55.457 56.048 -0.524 0.000 1.406 138 H CB 1.641 30.780 29.762 -1.040 0.000 1.445 138 H HN 0.380 nan 8.280 nan 0.000 0.469 139 V N 6.900 126.661 119.914 -0.254 0.000 2.347 139 V HA 0.238 4.361 4.120 0.006 0.000 0.280 139 V C 0.196 176.238 176.094 -0.086 0.000 1.021 139 V CA -0.504 61.618 62.300 -0.298 0.000 0.847 139 V CB 1.263 32.716 31.823 -0.617 0.000 0.990 139 V HN 0.528 nan 8.190 nan 0.000 0.444 140 L N 3.175 124.374 121.223 -0.041 0.000 2.342 140 L HA 0.533 4.877 4.340 0.006 0.000 0.271 140 L C -0.150 176.786 176.870 0.111 0.000 1.008 140 L CA -0.613 54.270 54.840 0.071 0.000 0.818 140 L CB 2.101 44.210 42.059 0.083 0.000 1.296 140 L HN 0.662 nan 8.230 nan 0.000 0.427 141 W N 3.290 124.600 121.300 0.018 0.000 2.264 141 W HA 0.011 4.674 4.660 0.004 0.000 0.331 141 W C -0.658 175.876 176.519 0.024 0.000 1.364 141 W CA 0.354 57.713 57.345 0.023 0.000 1.253 141 W CB 0.831 30.308 29.460 0.028 0.000 1.215 141 W HN 0.603 nan 8.180 nan 0.000 0.561 142 N N 3.766 122.107 118.700 -0.598 0.000 2.354 142 N HA 0.084 4.827 4.740 0.006 0.000 0.287 142 N C 0.819 176.021 175.510 -0.515 0.000 1.016 142 N CA -0.319 52.505 53.050 -0.378 0.000 0.871 142 N CB 1.472 39.792 38.487 -0.279 0.000 1.299 142 N HN 0.414 nan 8.380 nan 0.000 0.482 143 E N 1.629 121.751 120.200 -0.130 0.000 2.047 143 E HA -0.234 4.119 4.350 0.006 0.000 0.191 143 E C 0.783 177.349 176.600 -0.057 0.000 0.987 143 E CA 0.973 57.375 56.400 0.003 0.000 0.799 143 E CB 0.098 29.854 29.700 0.093 0.000 0.752 143 E HN 0.767 nan 8.360 nan 0.000 0.449 144 E N 0.912 121.072 120.200 -0.065 0.000 2.070 144 E HA -0.252 4.102 4.350 0.006 0.000 0.197 144 E C 1.783 178.331 176.600 -0.087 0.000 1.004 144 E CA 1.403 57.770 56.400 -0.056 0.000 0.805 144 E CB 0.093 29.765 29.700 -0.046 0.000 0.744 144 E HN 0.251 nan 8.360 nan 0.000 0.451 145 Q N -0.829 118.878 119.800 -0.155 0.000 2.319 145 Q HA 0.035 4.378 4.340 0.006 0.000 0.202 145 Q C -0.230 175.627 176.000 -0.237 0.000 0.896 145 Q CA -0.078 55.625 55.803 -0.167 0.000 0.942 145 Q CB 0.892 29.530 28.738 -0.166 0.000 1.083 145 Q HN 0.179 nan 8.270 nan 0.000 0.510 146 Q N 0.665 120.271 119.800 -0.324 0.000 2.453 146 Q HA -0.211 4.133 4.340 0.006 0.000 0.294 146 Q C -0.710 174.816 176.000 -0.790 0.000 1.295 146 Q CA 1.602 57.160 55.803 -0.409 0.000 0.853 146 Q CB -1.719 26.987 28.738 -0.053 0.000 1.193 146 Q HN 0.639 nan 8.270 nan 0.000 0.461 147 K N -3.069 116.651 120.400 -1.134 0.000 2.617 147 K HA 0.716 5.039 4.320 0.006 0.000 0.293 147 K C -3.226 172.981 176.600 -0.654 0.000 1.034 147 K CA -2.075 53.708 56.287 -0.839 0.000 0.884 147 K CB 1.519 33.838 32.500 -0.301 0.000 1.541 147 K HN -0.274 nan 8.250 nan 0.000 0.409 148 P HA 0.218 nan 4.420 nan 0.000 0.282 148 P C -1.159 176.120 177.300 -0.036 0.000 1.262 148 P CA -0.481 62.607 63.100 -0.020 0.000 0.773 148 P CB 1.099 32.868 31.700 0.115 0.000 0.879 149 V N 2.962 122.835 119.914 -0.068 0.000 2.789 149 V HA 0.561 4.684 4.120 0.006 0.000 0.311 149 V C 0.064 176.101 176.094 -0.095 0.000 1.073 149 V CA -1.210 61.070 62.300 -0.032 0.000 0.921 149 V CB 2.025 33.812 31.823 -0.061 0.000 1.009 149 V HN 0.612 nan 8.190 nan 0.000 0.426 150 A N 3.223 125.999 122.820 -0.073 0.000 2.553 150 A HA 0.321 4.645 4.320 0.006 0.000 0.258 150 A C 1.023 178.551 177.584 -0.093 0.000 1.069 150 A CA 0.980 52.919 52.037 -0.162 0.000 0.767 150 A CB -0.170 18.825 19.000 -0.009 0.000 0.997 150 A HN 0.967 nan 8.150 nan 0.000 0.512 151 T N 1.376 115.858 114.554 -0.120 0.000 3.058 151 T HA 0.310 4.664 4.350 0.006 0.000 0.247 151 T C -0.015 174.749 174.700 0.107 0.000 0.987 151 T CA 1.368 63.466 62.100 -0.003 0.000 1.062 151 T CB -0.011 68.877 68.868 0.033 0.000 1.048 151 T HN 0.841 nan 8.240 nan 0.000 0.468 152 Y N -0.245 120.015 120.300 -0.068 0.000 2.588 152 Y HA 0.796 5.350 4.550 0.007 0.000 0.343 152 Y C -1.810 174.044 175.900 -0.077 0.000 1.065 152 Y CA -2.130 55.915 58.100 -0.092 0.000 1.038 152 Y CB 1.014 39.397 38.460 -0.128 0.000 1.297 152 Y HN -0.092 nan 8.280 nan 0.000 0.467 153 I N 2.572 123.202 120.570 0.099 0.000 2.533 153 I HA 0.612 4.786 4.170 0.006 0.000 0.290 153 I C -1.321 174.848 176.117 0.087 0.000 1.056 153 I CA -1.129 60.169 61.300 -0.004 0.000 1.057 153 I CB 2.243 40.150 38.000 -0.155 0.000 1.240 153 I HN 0.501 nan 8.210 nan 0.000 0.423 154 V N 4.088 124.074 119.914 0.119 0.000 2.588 154 V HA 0.810 4.933 4.120 0.006 0.000 0.304 154 V C 0.196 176.373 176.094 0.138 0.000 1.042 154 V CA -0.470 61.932 62.300 0.170 0.000 0.877 154 V CB 1.876 33.867 31.823 0.281 0.000 0.996 154 V HN 0.904 nan 8.190 nan 0.000 0.425 155 G N 3.237 112.123 108.800 0.143 0.000 2.482 155 G HA2 0.825 4.788 3.960 0.006 0.000 0.317 155 G HA3 0.825 4.788 3.960 0.006 0.000 0.317 155 G C -1.598 173.463 174.900 0.267 0.000 1.241 155 G CA -0.589 44.568 45.100 0.094 0.000 0.967 155 G HN 0.882 nan 8.290 nan 0.000 0.482 156 Y N -1.219 119.226 120.300 0.242 0.000 2.609 156 Y HA 0.656 5.209 4.550 0.006 0.000 0.336 156 Y C 0.354 176.291 175.900 0.062 0.000 1.129 156 Y CA -1.315 56.882 58.100 0.163 0.000 1.040 156 Y CB 1.391 39.910 38.460 0.098 0.000 1.310 156 Y HN 0.452 nan 8.280 nan 0.000 0.460 157 K N 0.069 120.501 120.400 0.054 0.000 2.312 157 K HA 0.240 4.564 4.320 0.006 0.000 0.223 157 K C 0.001 176.624 176.600 0.038 0.000 1.043 157 K CA 0.447 56.630 56.287 -0.174 0.000 0.981 157 K CB 0.180 32.438 32.500 -0.403 0.000 1.142 157 K HN 0.721 nan 8.250 nan 0.000 0.463 158 E N 0.042 120.258 120.200 0.027 0.000 2.876 158 E HA 0.243 4.596 4.350 0.006 0.000 0.208 158 E C 0.072 176.697 176.600 0.041 0.000 0.981 158 E CA -0.086 56.345 56.400 0.053 0.000 1.174 158 E CB 1.710 31.417 29.700 0.013 0.000 1.047 158 E HN 0.453 nan 8.360 nan 0.000 0.477 159 G N 0.469 109.302 108.800 0.054 0.000 3.000 159 G HA2 0.212 4.176 3.960 0.006 0.000 0.170 159 G HA3 0.212 4.176 3.960 0.006 0.000 0.170 159 G C -0.597 174.313 174.900 0.017 0.000 1.160 159 G CA -0.218 44.895 45.100 0.020 0.000 0.945 159 G HN 0.021 nan 8.290 nan 0.000 0.593 160 S N -0.330 115.381 115.700 0.018 0.000 2.589 160 S HA 0.317 4.790 4.470 0.006 0.000 0.265 160 S C 0.396 175.047 174.600 0.084 0.000 1.342 160 S CA -0.169 58.042 58.200 0.018 0.000 1.005 160 S CB 0.142 63.350 63.200 0.013 0.000 0.909 160 S HN 0.372 nan 8.310 nan 0.000 0.555 161 K N 1.345 121.796 120.400 0.085 0.000 2.484 161 K HA 0.252 4.576 4.320 0.006 0.000 0.280 161 K C -0.247 176.427 176.600 0.124 0.000 1.013 161 K CA -0.038 56.344 56.287 0.157 0.000 1.029 161 K CB 0.209 32.776 32.500 0.112 0.000 0.902 161 K HN 0.468 nan 8.250 nan 0.000 0.481 162 V N 0.368 120.375 119.914 0.155 0.000 3.147 162 V HA 0.499 4.622 4.120 0.006 0.000 0.306 162 V C -2.815 173.323 176.094 0.073 0.000 1.209 162 V CA -2.883 59.483 62.300 0.111 0.000 1.023 162 V CB 1.628 33.535 31.823 0.140 0.000 1.059 162 V HN 0.515 nan 8.190 nan 0.000 0.435 163 P HA 0.367 nan 4.420 nan 0.000 0.269 163 P C -0.225 176.967 177.300 -0.181 0.000 1.209 163 P CA -0.063 62.998 63.100 -0.063 0.000 0.776 163 P CB 0.275 31.940 31.700 -0.059 0.000 0.876 164 I N 2.459 122.820 120.570 -0.348 0.000 2.483 164 I HA 0.050 4.223 4.170 0.006 0.000 0.291 164 I C 0.837 176.601 176.117 -0.590 0.000 1.112 164 I CA 0.545 61.367 61.300 -0.797 0.000 1.350 164 I CB -0.521 37.069 38.000 -0.685 0.000 1.419 164 I HN 0.319 nan 8.210 nan 0.000 0.523 165 Q N 6.713 126.173 119.800 -0.566 0.000 2.337 165 Q HA 0.528 4.872 4.340 0.006 0.000 0.270 165 Q C -1.746 174.018 176.000 -0.393 0.000 1.043 165 Q CA -0.659 54.958 55.803 -0.309 0.000 0.794 165 Q CB 2.023 30.691 28.738 -0.117 0.000 1.281 165 Q HN 0.443 nan 8.270 nan 0.000 0.446 166 F N 2.011 121.939 119.950 -0.036 0.000 2.495 166 F HA 0.496 5.026 4.527 0.005 0.000 0.327 166 F C -0.036 175.758 175.800 -0.010 0.000 1.103 166 F CA -0.689 57.344 58.000 0.055 0.000 0.949 166 F CB 1.915 40.993 39.000 0.131 0.000 1.142 166 F HN 0.326 nan 8.300 nan 0.000 0.457 167 K N 2.216 122.706 120.400 0.150 0.000 2.345 167 K HA 0.869 5.193 4.320 0.006 0.000 0.255 167 K C -1.444 175.138 176.600 -0.029 0.000 0.934 167 K CA -0.612 55.689 56.287 0.023 0.000 0.801 167 K CB 1.599 34.107 32.500 0.013 0.000 1.137 167 K HN 0.760 nan 8.250 nan 0.000 0.424 168 A N 2.161 124.891 122.820 -0.150 0.000 2.350 168 A HA 0.513 4.836 4.320 0.006 0.000 0.324 168 A C -0.786 176.706 177.584 -0.154 0.000 1.118 168 A CA -0.802 51.115 52.037 -0.199 0.000 0.783 168 A CB 1.219 19.990 19.000 -0.382 0.000 1.236 168 A HN 0.753 nan 8.150 nan 0.000 0.457 169 S N 1.047 116.677 115.700 -0.117 0.000 2.537 169 S HA 0.559 5.032 4.470 0.006 0.000 0.275 169 S C -0.507 174.034 174.600 -0.099 0.000 1.272 169 S CA -0.484 57.663 58.200 -0.088 0.000 1.050 169 S CB 1.040 64.208 63.200 -0.052 0.000 0.961 169 S HN 1.131 nan 8.310 nan 0.000 0.496 170 L N 2.644 123.818 121.223 -0.081 0.000 2.295 170 L HA 0.573 4.916 4.340 0.006 0.000 0.281 170 L C -0.704 176.143 176.870 -0.039 0.000 1.018 170 L CA -0.250 54.552 54.840 -0.063 0.000 0.841 170 L CB 0.935 42.956 42.059 -0.063 0.000 1.218 170 L HN 0.725 nan 8.230 nan 0.000 0.424 171 D N 2.098 122.479 120.400 -0.032 0.000 2.312 171 D HA 0.683 5.326 4.640 0.006 0.000 0.248 171 D C -0.409 175.876 176.300 -0.025 0.000 1.086 171 D CA 0.257 54.241 54.000 -0.025 0.000 0.948 171 D CB 1.517 42.305 40.800 -0.020 0.000 1.162 171 D HN 0.692 nan 8.370 nan 0.000 0.446 172 S N 0.211 115.891 115.700 -0.034 0.000 2.840 172 S HA 0.766 5.239 4.470 0.006 0.000 0.307 172 S C -0.354 174.216 174.600 -0.051 0.000 1.180 172 S CA -0.755 57.415 58.200 -0.051 0.000 0.846 172 S CB 1.919 65.079 63.200 -0.068 0.000 1.233 172 S HN 0.452 nan 8.310 nan 0.000 0.548 173 T N 0.123 114.636 114.554 -0.068 0.000 2.647 173 T HA 0.819 5.173 4.350 0.006 0.000 0.295 173 T C -1.523 173.125 174.700 -0.087 0.000 1.126 173 T CA 0.075 62.138 62.100 -0.062 0.000 1.040 173 T CB 1.300 70.141 68.868 -0.044 0.000 1.472 173 T HN 1.342 nan 8.240 nan 0.000 0.500 174 T N 0.357 114.859 114.554 -0.086 0.000 2.896 174 T HA 0.744 5.097 4.350 0.006 0.000 0.297 174 T C -1.644 172.980 174.700 -0.126 0.000 1.108 174 T CA -0.817 61.216 62.100 -0.112 0.000 1.004 174 T CB 1.561 70.374 68.868 -0.092 0.000 1.159 174 T HN 0.566 nan 8.240 nan 0.000 0.499 175 L N 1.532 122.651 121.223 -0.174 0.000 2.372 175 L HA 0.699 5.043 4.340 0.006 0.000 0.274 175 L C -0.647 176.126 176.870 -0.162 0.000 0.988 175 L CA -0.078 54.648 54.840 -0.190 0.000 0.833 175 L CB 1.833 43.684 42.059 -0.347 0.000 1.236 175 L HN 0.937 nan 8.230 nan 0.000 0.410 176 T N 4.561 119.052 114.554 -0.106 0.000 2.795 176 T HA 0.646 4.999 4.350 0.006 0.000 0.282 176 T C -0.591 174.073 174.700 -0.061 0.000 0.980 176 T CA -0.361 61.683 62.100 -0.094 0.000 1.012 176 T CB 1.445 70.275 68.868 -0.063 0.000 0.936 176 T HN 0.371 nan 8.240 nan 0.000 0.457 177 V N 4.806 124.669 119.914 -0.086 0.000 2.409 177 V HA 0.468 4.592 4.120 0.006 0.000 0.291 177 V C -0.066 176.007 176.094 -0.035 0.000 1.020 177 V CA -0.835 61.455 62.300 -0.017 0.000 0.848 177 V CB 1.465 33.279 31.823 -0.015 0.000 0.990 177 V HN 0.746 nan 8.190 nan 0.000 0.430 178 K N 3.106 123.527 120.400 0.036 0.000 2.267 178 K HA 0.705 5.029 4.320 0.006 0.000 0.246 178 K C -0.954 175.696 176.600 0.083 0.000 0.954 178 K CA -1.170 55.136 56.287 0.031 0.000 0.824 178 K CB 2.632 35.151 32.500 0.032 0.000 1.167 178 K HN 0.435 nan 8.250 nan 0.000 0.431 179 K N 2.173 122.611 120.400 0.063 0.000 2.274 179 K HA 0.260 4.583 4.320 0.006 0.000 0.262 179 K C -1.420 175.206 176.600 0.042 0.000 0.961 179 K CA -0.670 55.670 56.287 0.089 0.000 0.833 179 K CB 1.182 33.749 32.500 0.112 0.000 1.102 179 K HN 0.319 nan 8.250 nan 0.000 0.436 180 K N 3.344 123.754 120.400 0.017 0.000 2.413 180 K HA 0.448 4.771 4.320 0.006 0.000 0.257 180 K C -1.711 174.867 176.600 -0.036 0.000 0.946 180 K CA -0.726 55.565 56.287 0.007 0.000 0.823 180 K CB 1.521 34.034 32.500 0.023 0.000 1.109 180 K HN 0.348 nan 8.250 nan 0.000 0.427 181 V N 4.162 124.072 119.914 -0.006 0.000 2.427 181 V HA 0.605 4.729 4.120 0.006 0.000 0.286 181 V C -0.246 175.887 176.094 0.066 0.000 1.034 181 V CA -0.305 62.011 62.300 0.026 0.000 0.893 181 V CB 1.224 33.102 31.823 0.093 0.000 0.982 181 V HN 1.015 nan 8.190 nan 0.000 0.452 182 S N 2.783 118.533 115.700 0.084 0.000 2.740 182 S HA 0.985 5.459 4.470 0.006 0.000 0.300 182 S C -0.065 174.575 174.600 0.068 0.000 1.147 182 S CA -0.271 57.970 58.200 0.068 0.000 0.871 182 S CB 1.734 64.964 63.200 0.049 0.000 1.173 182 S HN 2.234 nan 8.310 nan 0.000 0.510 183 G N 0.281 109.111 108.800 0.050 0.000 2.716 183 G HA2 -0.060 3.903 3.960 0.006 0.000 0.686 183 G HA3 -0.060 3.903 3.960 0.006 0.000 0.686 183 G C 0.490 175.425 174.900 0.058 0.000 1.337 183 G CA 0.240 45.361 45.100 0.036 0.000 0.829 183 G HN 1.981 nan 8.290 nan 0.000 0.599 184 T N -1.423 113.193 114.554 0.104 0.000 3.007 184 T HA 0.170 4.524 4.350 0.006 0.000 0.270 184 T C 2.179 177.023 174.700 0.241 0.000 1.107 184 T CA 1.816 64.033 62.100 0.194 0.000 1.118 184 T CB 0.129 69.162 68.868 0.275 0.000 0.889 184 T HN 1.851 nan 8.240 nan 0.000 0.506 185 G N 0.604 109.391 108.800 -0.021 0.000 3.088 185 G HA2 0.464 4.427 3.960 0.006 0.000 0.217 185 G HA3 0.464 4.427 3.960 0.006 0.000 0.217 185 G C 0.634 175.434 174.900 -0.166 0.000 1.159 185 G CA -0.165 44.756 45.100 -0.298 0.000 0.760 185 G HN 0.726 nan 8.290 nan 0.000 0.550 186 G N 0.268 109.054 108.800 -0.023 0.000 2.403 186 G HA2 0.381 4.345 3.960 0.006 0.000 0.259 186 G HA3 0.381 4.345 3.960 0.006 0.000 0.259 186 G C -1.065 173.946 174.900 0.186 0.000 1.244 186 G CA -0.284 44.901 45.100 0.142 0.000 0.849 186 G HN 0.035 nan 8.290 nan 0.000 0.532 187 D N 1.295 121.865 120.400 0.284 0.000 2.380 187 D HA 0.227 4.870 4.640 0.006 0.000 0.230 187 D C 1.339 177.740 176.300 0.168 0.000 1.154 187 D CA -0.634 53.475 54.000 0.182 0.000 0.859 187 D CB 1.021 41.910 40.800 0.147 0.000 1.045 187 D HN 0.161 nan 8.370 nan 0.000 0.495 188 R N 1.232 121.807 120.500 0.124 0.000 2.323 188 R HA 0.028 4.371 4.340 0.006 0.000 0.198 188 R C 1.717 178.069 176.300 0.086 0.000 0.988 188 R CA 0.669 56.836 56.100 0.111 0.000 1.041 188 R CB 0.020 30.372 30.300 0.086 0.000 0.926 188 R HN 0.406 nan 8.270 nan 0.000 0.476 189 S N -1.392 114.343 115.700 0.059 0.000 2.512 189 S HA 0.120 4.594 4.470 0.006 0.000 0.216 189 S C 0.734 175.324 174.600 -0.018 0.000 1.006 189 S CA -0.467 57.749 58.200 0.027 0.000 0.915 189 S CB 0.216 63.426 63.200 0.017 0.000 0.824 189 S HN 0.070 nan 8.310 nan 0.000 0.497 190 K N 2.269 122.633 120.400 -0.061 0.000 2.451 190 K HA 0.023 4.347 4.320 0.006 0.000 0.280 190 K C -1.021 175.413 176.600 -0.276 0.000 1.020 190 K CA 0.013 56.145 56.287 -0.258 0.000 1.008 190 K CB 0.217 32.412 32.500 -0.508 0.000 0.917 190 K HN 0.166 nan 8.250 nan 0.000 0.478 191 D N 4.114 124.339 120.400 -0.291 0.000 2.295 191 D HA 0.113 4.757 4.640 0.006 0.000 0.248 191 D C -0.719 175.343 176.300 -0.397 0.000 1.154 191 D CA -0.008 53.884 54.000 -0.180 0.000 0.857 191 D CB 0.421 41.171 40.800 -0.083 0.000 1.117 191 D HN 0.276 nan 8.370 nan 0.000 0.468 192 F N 2.183 122.016 119.950 -0.195 0.000 2.408 192 F HA 0.208 4.739 4.527 0.006 0.000 0.344 192 F C 1.151 176.791 175.800 -0.266 0.000 1.112 192 F CA -0.840 56.948 58.000 -0.354 0.000 1.096 192 F CB 0.816 39.526 39.000 -0.483 0.000 1.129 192 F HN 0.051 nan 8.300 nan 0.000 0.486 193 N N 3.292 121.928 118.700 -0.106 0.000 2.518 193 N HA 0.435 5.178 4.740 0.006 0.000 0.283 193 N C -1.078 174.073 175.510 -0.598 0.000 1.119 193 N CA -0.055 52.866 53.050 -0.216 0.000 0.983 193 N CB 1.002 39.418 38.487 -0.117 0.000 1.139 193 N HN 0.338 nan 8.380 nan 0.000 0.465 194 F N -0.872 118.758 119.950 -0.533 0.000 2.629 194 F HA 0.647 5.177 4.527 0.006 0.000 0.316 194 F C 0.751 176.180 175.800 -0.619 0.000 1.081 194 F CA -0.909 56.636 58.000 -0.760 0.000 0.954 194 F CB 2.145 40.231 39.000 -1.523 0.000 1.337 194 F HN 0.374 nan 8.300 nan 0.000 0.474 195 G N 1.003 109.720 108.800 -0.138 0.000 2.591 195 G HA2 0.635 4.599 3.960 0.006 0.000 0.306 195 G HA3 0.635 4.599 3.960 0.006 0.000 0.306 195 G C -2.530 172.504 174.900 0.224 0.000 1.334 195 G CA -0.712 44.366 45.100 -0.036 0.000 0.981 195 G HN 0.602 nan 8.290 nan 0.000 0.491 196 L N 0.994 122.427 121.223 0.350 0.000 2.362 196 L HA 0.843 5.186 4.340 0.006 0.000 0.275 196 L C -0.388 176.612 176.870 0.216 0.000 0.998 196 L CA -0.266 54.779 54.840 0.342 0.000 0.820 196 L CB 2.397 44.690 42.059 0.389 0.000 1.270 196 L HN 0.435 nan 8.230 nan 0.000 0.415 197 T N 6.008 120.672 114.554 0.183 0.000 2.809 197 T HA 0.595 4.949 4.350 0.006 0.000 0.284 197 T C -0.443 174.350 174.700 0.155 0.000 0.992 197 T CA -0.327 61.855 62.100 0.137 0.000 0.957 197 T CB 0.965 69.896 68.868 0.105 0.000 0.942 197 T HN 0.471 nan 8.240 nan 0.000 0.439 198 L N 2.971 124.262 121.223 0.112 0.000 2.309 198 L HA 0.533 4.876 4.340 0.006 0.000 0.282 198 L C 0.458 177.387 176.870 0.098 0.000 1.036 198 L CA -0.920 53.988 54.840 0.113 0.000 0.806 198 L CB 1.112 43.196 42.059 0.042 0.000 1.220 198 L HN 0.342 nan 8.230 nan 0.000 0.429 199 K N 2.133 122.598 120.400 0.108 0.000 2.183 199 K HA 0.599 4.922 4.320 0.006 0.000 0.274 199 K C -0.220 176.437 176.600 0.094 0.000 1.009 199 K CA -0.596 55.744 56.287 0.088 0.000 0.888 199 K CB 1.825 34.372 32.500 0.078 0.000 1.078 199 K HN 0.705 nan 8.250 nan 0.000 0.459 200 A N 3.184 126.054 122.820 0.082 0.000 2.445 200 A HA 0.132 4.456 4.320 0.006 0.000 0.242 200 A C 0.048 177.680 177.584 0.080 0.000 1.075 200 A CA -0.162 51.929 52.037 0.091 0.000 0.777 200 A CB -0.042 18.997 19.000 0.064 0.000 1.013 200 A HN 0.947 nan 8.150 nan 0.000 0.493 201 N N -0.585 118.173 118.700 0.096 0.000 3.343 201 N HA 0.183 4.926 4.740 0.006 0.000 0.330 201 N C 0.449 175.919 175.510 -0.066 0.000 1.560 201 N CA -0.084 52.986 53.050 0.033 0.000 0.752 201 N CB 0.135 38.683 38.487 0.102 0.000 1.863 201 N HN 0.586 nan 8.380 nan 0.000 0.636 202 Q N -1.364 118.279 119.800 -0.261 0.000 2.224 202 Q HA -0.066 4.277 4.340 0.006 0.000 0.203 202 Q C 0.427 176.179 176.000 -0.413 0.000 0.970 202 Q CA 1.373 56.937 55.803 -0.398 0.000 0.865 202 Q CB -0.515 27.872 28.738 -0.584 0.000 0.922 202 Q HN 0.636 nan 8.270 nan 0.000 0.445 203 Y N -0.535 119.681 120.300 -0.141 0.000 2.448 203 Y HA 0.135 4.688 4.550 0.006 0.000 0.289 203 Y C -0.006 175.454 175.900 -0.734 0.000 1.114 203 Y CA 0.003 57.843 58.100 -0.433 0.000 1.235 203 Y CB 0.407 38.587 38.460 -0.466 0.000 1.045 203 Y HN 0.034 nan 8.280 nan 0.000 0.554 204 Y N 0.382 120.763 120.300 0.134 0.000 2.322 204 Y HA 0.390 4.943 4.550 0.006 0.000 0.324 204 Y C -0.204 175.725 175.900 0.048 0.000 1.027 204 Y CA -1.871 56.282 58.100 0.088 0.000 1.179 204 Y CB 1.013 39.527 38.460 0.091 0.000 1.136 204 Y HN -0.270 nan 8.280 nan 0.000 0.449 205 K N 1.609 122.090 120.400 0.135 0.000 2.107 205 K HA 0.691 5.014 4.320 0.006 0.000 0.251 205 K C 0.250 176.901 176.600 0.085 0.000 1.012 205 K CA -0.684 55.650 56.287 0.079 0.000 0.920 205 K CB 0.746 33.272 32.500 0.044 0.000 1.033 205 K HN 0.723 nan 8.250 nan 0.000 0.478 206 A N 0.950 123.806 122.820 0.060 0.000 2.555 206 A HA 0.079 4.402 4.320 0.006 0.000 0.233 206 A C 0.665 178.280 177.584 0.052 0.000 1.060 206 A CA 0.649 52.719 52.037 0.054 0.000 0.759 206 A CB -0.216 18.809 19.000 0.042 0.000 0.995 206 A HN 0.754 nan 8.150 nan 0.000 0.506 207 S N -0.738 114.992 115.700 0.051 0.000 2.691 207 S HA -0.126 4.348 4.470 0.006 0.000 0.262 207 S C 0.374 175.002 174.600 0.047 0.000 1.284 207 S CA 1.428 59.656 58.200 0.046 0.000 1.372 207 S CB -1.279 61.945 63.200 0.041 0.000 1.693 207 S HN 0.903 nan 8.310 nan 0.000 0.647 208 E N 1.922 122.157 120.200 0.058 0.000 2.392 208 E HA 0.261 4.614 4.350 0.006 0.000 0.264 208 E C 0.272 176.892 176.600 0.033 0.000 1.024 208 E CA 0.382 56.819 56.400 0.061 0.000 0.903 208 E CB 0.417 30.179 29.700 0.103 0.000 0.963 208 E HN 0.419 nan 8.360 nan 0.000 0.432 209 K N 0.789 121.200 120.400 0.019 0.000 2.130 209 K HA 0.416 4.740 4.320 0.006 0.000 0.268 209 K C -0.220 176.353 176.600 -0.045 0.000 0.983 209 K CA -0.741 55.538 56.287 -0.014 0.000 0.893 209 K CB 1.600 34.095 32.500 -0.008 0.000 1.066 209 K HN 0.334 nan 8.250 nan 0.000 0.450 210 V N -0.332 119.527 119.914 -0.092 0.000 2.769 210 V HA 0.537 4.661 4.120 0.006 0.000 0.312 210 V C -0.359 175.640 176.094 -0.158 0.000 1.061 210 V CA -1.162 61.061 62.300 -0.128 0.000 0.931 210 V CB 1.629 33.352 31.823 -0.165 0.000 1.010 210 V HN 0.686 nan 8.190 nan 0.000 0.433 211 M N 4.175 123.690 119.600 -0.142 0.000 2.249 211 M HA 0.584 5.068 4.480 0.006 0.000 0.351 211 M C -0.774 175.415 176.300 -0.185 0.000 1.180 211 M CA 0.032 55.249 55.300 -0.137 0.000 1.127 211 M CB 1.272 33.815 32.600 -0.096 0.000 1.546 211 M HN 0.596 nan 8.290 nan 0.000 0.461 212 I N 2.515 122.972 120.570 -0.189 0.000 2.533 212 I HA 0.287 4.461 4.170 0.006 0.000 0.290 212 I C -0.659 175.379 176.117 -0.131 0.000 1.056 212 I CA -0.628 60.539 61.300 -0.222 0.000 1.057 212 I CB 2.252 40.024 38.000 -0.379 0.000 1.240 212 I HN 0.709 nan 8.210 nan 0.000 0.423 213 E N 6.153 126.281 120.200 -0.121 0.000 2.222 213 E HA 0.480 4.833 4.350 0.006 0.000 0.267 213 E C -1.240 175.316 176.600 -0.074 0.000 0.884 213 E CA -1.098 55.257 56.400 -0.075 0.000 0.764 213 E CB 2.744 32.408 29.700 -0.060 0.000 1.169 213 E HN 0.385 nan 8.360 nan 0.000 0.413 214 K N 2.489 122.867 120.400 -0.036 0.000 2.235 214 K HA 0.280 4.604 4.320 0.006 0.000 0.266 214 K C -1.158 175.437 176.600 -0.007 0.000 0.980 214 K CA -0.415 55.859 56.287 -0.021 0.000 0.849 214 K CB 1.666 34.179 32.500 0.022 0.000 1.098 214 K HN 0.565 nan 8.250 nan 0.000 0.445 215 T N 3.102 117.650 114.554 -0.010 0.000 2.771 215 T HA 0.260 4.613 4.350 0.006 0.000 0.281 215 T C -0.533 174.176 174.700 0.015 0.000 0.982 215 T CA -0.612 61.487 62.100 -0.001 0.000 0.978 215 T CB 1.227 70.090 68.868 -0.009 0.000 0.930 215 T HN 0.724 nan 8.240 nan 0.000 0.447 216 T N 0.290 114.856 114.554 0.020 0.000 2.885 216 T HA 0.478 4.831 4.350 0.006 0.000 0.285 216 T C -0.055 174.660 174.700 0.025 0.000 1.019 216 T CA -1.194 60.923 62.100 0.029 0.000 1.010 216 T CB 1.206 70.093 68.868 0.032 0.000 1.022 216 T HN 0.355 nan 8.240 nan 0.000 0.466 217 K N 1.980 122.398 120.400 0.029 0.000 2.360 217 K HA 0.438 4.761 4.320 0.006 0.000 0.225 217 K C 0.537 177.151 176.600 0.023 0.000 1.246 217 K CA -0.227 56.075 56.287 0.026 0.000 1.198 217 K CB -0.589 31.930 32.500 0.031 0.000 1.348 217 K HN 0.817 nan 8.250 nan 0.000 0.232 218 G N -1.100 107.711 108.800 0.019 0.000 2.606 218 G HA2 0.295 4.258 3.960 0.006 0.000 0.300 218 G HA3 0.295 4.258 3.960 0.006 0.000 0.300 218 G C 0.669 175.577 174.900 0.014 0.000 1.360 218 G CA -0.453 44.657 45.100 0.017 0.000 0.783 218 G HN 0.233 nan 8.290 nan 0.000 0.484 219 G N -1.080 107.728 108.800 0.012 0.000 2.485 219 G HA2 0.067 4.030 3.960 0.006 0.000 0.221 219 G HA3 0.067 4.030 3.960 0.006 0.000 0.221 219 G C 0.850 175.756 174.900 0.009 0.000 1.115 219 G CA 1.550 46.656 45.100 0.010 0.000 0.751 219 G HN 0.625 nan 8.290 nan 0.000 0.567 220 Q N -0.492 119.314 119.800 0.010 0.000 2.180 220 Q HA 0.677 5.020 4.340 0.006 0.000 0.241 220 Q C 0.269 176.273 176.000 0.006 0.000 0.970 220 Q CA -0.313 55.495 55.803 0.008 0.000 0.919 220 Q CB 1.233 29.977 28.738 0.010 0.000 1.222 220 Q HN 0.237 nan 8.270 nan 0.000 0.482 221 A N 2.618 125.441 122.820 0.005 0.000 2.507 221 A HA 0.334 4.657 4.320 0.006 0.000 0.235 221 A C -2.054 175.531 177.584 0.002 0.000 1.070 221 A CA -0.767 51.271 52.037 0.002 0.000 0.768 221 A CB -0.943 18.058 19.000 0.001 0.000 1.011 221 A HN 0.624 nan 8.150 nan 0.000 0.502 222 P HA 0.201 nan 4.420 nan 0.000 0.267 222 P C -0.638 176.661 177.300 -0.000 0.000 1.200 222 P CA -0.089 63.009 63.100 -0.004 0.000 0.772 222 P CB 0.373 32.064 31.700 -0.014 0.000 0.855 223 V N 4.345 124.262 119.914 0.006 0.000 2.465 223 V HA 0.106 4.229 4.120 0.006 0.000 0.279 223 V C 0.512 176.610 176.094 0.007 0.000 1.045 223 V CA -0.249 62.059 62.300 0.013 0.000 0.938 223 V CB 0.800 32.640 31.823 0.028 0.000 0.986 223 V HN 0.443 nan 8.190 nan 0.000 0.467 224 Q N 3.717 123.520 119.800 0.005 0.000 2.278 224 Q HA 0.488 4.831 4.340 0.006 0.000 0.257 224 Q C 0.156 176.163 176.000 0.013 0.000 0.928 224 Q CA -0.204 55.595 55.803 -0.006 0.000 0.932 224 Q CB 1.890 30.621 28.738 -0.012 0.000 1.221 224 Q HN 0.979 nan 8.270 nan 0.000 0.434 225 T N -0.879 113.680 114.554 0.008 0.000 2.773 225 T HA 0.678 5.031 4.350 0.006 0.000 0.278 225 T C -0.384 174.294 174.700 -0.036 0.000 1.011 225 T CA -0.915 61.209 62.100 0.040 0.000 1.014 225 T CB 1.894 70.863 68.868 0.169 0.000 1.293 225 T HN 0.407 nan 8.240 nan 0.000 0.554 226 E N -0.474 119.714 120.200 -0.020 0.000 2.248 226 E HA 0.618 4.972 4.350 0.006 0.000 0.267 226 E C -1.070 175.449 176.600 -0.134 0.000 0.877 226 E CA -1.200 55.144 56.400 -0.094 0.000 0.759 226 E CB 2.306 31.988 29.700 -0.030 0.000 1.182 226 E HN 0.904 nan 8.360 nan 0.000 0.418 227 A N 1.784 124.432 122.820 -0.286 0.000 2.312 227 A HA 0.613 4.936 4.320 0.006 0.000 0.328 227 A C -0.427 177.119 177.584 -0.062 0.000 1.158 227 A CA -0.602 51.312 52.037 -0.205 0.000 0.821 227 A CB 1.140 19.888 19.000 -0.419 0.000 1.170 227 A HN 0.484 nan 8.150 nan 0.000 0.490 228 S N 1.319 117.032 115.700 0.021 0.000 2.462 228 S HA 0.436 4.909 4.470 0.006 0.000 0.294 228 S C 0.127 174.748 174.600 0.034 0.000 1.144 228 S CA -0.344 57.874 58.200 0.030 0.000 1.088 228 S CB 0.635 63.867 63.200 0.053 0.000 1.009 228 S HN 0.543 nan 8.310 nan 0.000 0.484 229 I N 2.990 123.578 120.570 0.030 0.000 2.826 229 I HA -0.083 4.091 4.170 0.006 0.000 0.295 229 I C 0.554 176.704 176.117 0.055 0.000 1.213 229 I CA 0.729 62.056 61.300 0.045 0.000 1.436 229 I CB 0.035 38.072 38.000 0.061 0.000 1.348 229 I HN 0.677 nan 8.210 nan 0.000 0.570 230 D N 2.714 123.150 120.400 0.060 0.000 3.028 230 D HA -0.222 4.421 4.640 0.006 0.000 0.207 230 D C 0.033 176.368 176.300 0.057 0.000 1.100 230 D CA 1.149 55.183 54.000 0.057 0.000 0.995 230 D CB -0.703 40.127 40.800 0.050 0.000 1.108 230 D HN 0.691 nan 8.370 nan 0.000 0.421 231 Q N 0.211 120.050 119.800 0.065 0.000 2.310 231 Q HA 0.459 4.802 4.340 0.006 0.000 0.270 231 Q C -0.755 175.295 176.000 0.084 0.000 1.025 231 Q CA -0.968 54.878 55.803 0.072 0.000 0.772 231 Q CB 1.388 30.174 28.738 0.080 0.000 1.253 231 Q HN 0.170 nan 8.270 nan 0.000 0.450 232 L N 4.717 125.972 121.223 0.052 0.000 2.601 232 L HA 0.036 4.379 4.340 0.006 0.000 0.277 232 L C -1.412 175.471 176.870 0.021 0.000 1.219 232 L CA 0.826 55.663 54.840 -0.006 0.000 0.915 232 L CB -0.014 41.975 42.059 -0.118 0.000 1.160 232 L HN 0.603 nan 8.230 nan 0.000 0.494 233 Y N 5.649 125.916 120.300 -0.055 0.000 2.335 233 Y HA 0.394 4.947 4.550 0.006 0.000 0.339 233 Y C -0.313 175.630 175.900 0.071 0.000 0.987 233 Y CA -0.468 57.656 58.100 0.040 0.000 1.140 233 Y CB 0.323 38.833 38.460 0.083 0.000 1.173 233 Y HN 0.596 nan 8.280 nan 0.000 0.486 234 H N 7.727 126.587 119.070 -0.350 0.000 2.473 234 H HA 0.377 4.936 4.556 0.006 0.000 0.327 234 H C -0.946 174.160 175.328 -0.370 0.000 1.105 234 H CA 0.034 55.925 56.048 -0.261 0.000 1.280 234 H CB 1.189 30.849 29.762 -0.171 0.000 1.450 234 H HN 0.718 nan 8.280 nan 0.000 0.492 235 F N -0.790 119.071 119.950 -0.148 0.000 2.711 235 F HA 0.536 5.066 4.527 0.006 0.000 0.313 235 F C -0.918 174.961 175.800 0.132 0.000 1.141 235 F CA -1.090 56.863 58.000 -0.078 0.000 0.941 235 F CB 1.402 40.369 39.000 -0.055 0.000 1.349 235 F HN 0.372 nan 8.300 nan 0.000 0.464 236 T N 0.184 114.890 114.554 0.253 0.000 2.900 236 T HA 0.846 5.199 4.350 0.006 0.000 0.295 236 T C -1.335 173.573 174.700 0.346 0.000 1.044 236 T CA -0.786 61.453 62.100 0.232 0.000 0.995 236 T CB 1.852 70.787 68.868 0.111 0.000 1.072 236 T HN 0.875 nan 8.240 nan 0.000 0.473 237 L N 1.414 122.883 121.223 0.411 0.000 2.422 237 L HA 0.600 4.943 4.340 0.006 0.000 0.264 237 L C -0.069 176.988 176.870 0.313 0.000 0.984 237 L CA -1.164 53.867 54.840 0.320 0.000 0.819 237 L CB 2.551 44.768 42.059 0.263 0.000 1.330 237 L HN 0.647 nan 8.230 nan 0.000 0.410 238 K N 0.124 120.646 120.400 0.205 0.000 2.148 238 K HA 0.272 4.596 4.320 0.006 0.000 0.239 238 K C -0.767 175.931 176.600 0.163 0.000 1.018 238 K CA -0.907 55.497 56.287 0.195 0.000 0.923 238 K CB 0.772 33.340 32.500 0.113 0.000 1.117 238 K HN 0.517 nan 8.250 nan 0.000 0.477 239 D N -0.486 120.000 120.400 0.144 0.000 2.525 239 D HA 0.040 4.683 4.640 0.006 0.000 0.235 239 D C 0.905 177.248 176.300 0.071 0.000 1.137 239 D CA 1.969 56.023 54.000 0.089 0.000 0.868 239 D CB 0.225 41.076 40.800 0.086 0.000 1.180 239 D HN 0.647 nan 8.370 nan 0.000 0.465 240 G N 2.447 111.280 108.800 0.054 0.000 2.184 240 G HA2 -0.298 3.665 3.960 0.006 0.000 0.264 240 G HA3 -0.298 3.665 3.960 0.006 0.000 0.264 240 G C 0.223 175.147 174.900 0.041 0.000 0.975 240 G CA 0.526 45.652 45.100 0.042 0.000 0.642 240 G HN 0.608 nan 8.290 nan 0.000 0.536 241 E N 0.157 120.389 120.200 0.053 0.000 2.250 241 E HA 0.664 5.017 4.350 0.006 0.000 0.265 241 E C 0.237 176.854 176.600 0.030 0.000 1.033 241 E CA 0.058 56.486 56.400 0.048 0.000 0.888 241 E CB 1.578 31.323 29.700 0.075 0.000 1.151 241 E HN 0.633 nan 8.360 nan 0.000 0.412 242 S N 0.213 115.918 115.700 0.008 0.000 2.570 242 S HA 0.597 5.070 4.470 0.006 0.000 0.270 242 S C -0.740 173.817 174.600 -0.071 0.000 1.149 242 S CA -1.021 57.160 58.200 -0.032 0.000 0.837 242 S CB 0.629 63.808 63.200 -0.035 0.000 1.124 242 S HN 0.546 nan 8.310 nan 0.000 0.465 243 I N -0.980 119.493 120.570 -0.163 0.000 2.648 243 I HA 0.791 4.965 4.170 0.006 0.000 0.304 243 I C -0.653 175.335 176.117 -0.216 0.000 1.009 243 I CA -0.863 60.296 61.300 -0.236 0.000 1.114 243 I CB 1.794 39.510 38.000 -0.473 0.000 1.293 243 I HN 0.814 nan 8.210 nan 0.000 0.449 244 K N 4.398 124.680 120.400 -0.196 0.000 2.578 244 K HA 0.483 4.806 4.320 0.006 0.000 0.250 244 K C -1.608 174.871 176.600 -0.202 0.000 0.955 244 K CA -0.678 55.504 56.287 -0.175 0.000 0.825 244 K CB 2.043 34.471 32.500 -0.120 0.000 1.151 244 K HN 0.653 nan 8.250 nan 0.000 0.432 245 V N 4.521 124.295 119.914 -0.234 0.000 2.397 245 V HA 0.004 4.127 4.120 0.006 0.000 0.262 245 V C 1.452 177.437 176.094 -0.182 0.000 1.047 245 V CA 0.185 62.341 62.300 -0.240 0.000 1.003 245 V CB 0.229 31.882 31.823 -0.284 0.000 1.037 245 V HN 0.988 nan 8.190 nan 0.000 0.480 246 T N 0.216 114.678 114.554 -0.153 0.000 3.081 246 T HA -0.018 4.335 4.350 0.006 0.000 0.255 246 T C 0.830 175.465 174.700 -0.107 0.000 1.113 246 T CA 0.589 62.620 62.100 -0.115 0.000 1.082 246 T CB -0.230 68.582 68.868 -0.093 0.000 0.939 246 T HN 0.677 nan 8.240 nan 0.000 0.506 247 N N 0.759 119.385 118.700 -0.123 0.000 2.610 247 N HA 0.227 4.970 4.740 0.006 0.000 0.307 247 N C -0.745 174.675 175.510 -0.151 0.000 1.813 247 N CA -0.698 52.283 53.050 -0.115 0.000 0.901 247 N CB -0.265 38.168 38.487 -0.090 0.000 1.354 247 N HN 0.229 nan 8.380 nan 0.000 0.491 248 L N 1.417 122.539 121.223 -0.170 0.000 2.462 248 L HA 0.409 4.753 4.340 0.006 0.000 0.272 248 L C -2.406 174.340 176.870 -0.207 0.000 1.166 248 L CA -1.144 53.575 54.840 -0.202 0.000 0.880 248 L CB 0.131 42.065 42.059 -0.209 0.000 1.142 248 L HN 0.152 nan 8.230 nan 0.000 0.473 249 P HA 0.103 nan 4.420 nan 0.000 0.272 249 P C -0.873 176.309 177.300 -0.196 0.000 1.223 249 P CA -0.399 62.473 63.100 -0.380 0.000 0.784 249 P CB 0.598 31.661 31.700 -1.062 0.000 0.923 250 V N 1.800 121.660 119.914 -0.090 0.000 2.715 250 V HA 0.349 4.472 4.120 0.006 0.000 0.299 250 V C 1.560 177.683 176.094 0.048 0.000 1.054 250 V CA 1.487 63.781 62.300 -0.009 0.000 1.077 250 V CB -0.210 31.616 31.823 0.006 0.000 0.972 250 V HN 1.010 nan 8.190 nan 0.000 0.484 251 G N 3.302 112.146 108.800 0.074 0.000 2.141 251 G HA2 -0.181 3.783 3.960 0.006 0.000 0.242 251 G HA3 -0.181 3.783 3.960 0.006 0.000 0.242 251 G C -0.114 174.878 174.900 0.153 0.000 0.982 251 G CA -0.028 45.145 45.100 0.122 0.000 0.662 251 G HN 0.745 nan 8.290 nan 0.000 0.527 252 V N 1.554 121.542 119.914 0.124 0.000 2.439 252 V HA 0.430 4.553 4.120 0.006 0.000 0.282 252 V C 0.061 176.261 176.094 0.178 0.000 1.039 252 V CA -0.894 61.489 62.300 0.139 0.000 0.913 252 V CB 1.590 33.450 31.823 0.061 0.000 0.983 252 V HN 0.251 nan 8.190 nan 0.000 0.460 253 D N 4.019 124.498 120.400 0.132 0.000 2.345 253 D HA 0.457 5.100 4.640 0.006 0.000 0.247 253 D C -0.537 175.855 176.300 0.153 0.000 1.108 253 D CA 0.472 54.512 54.000 0.067 0.000 0.894 253 D CB 1.085 41.902 40.800 0.028 0.000 1.203 253 D HN 0.602 nan 8.370 nan 0.000 0.430 254 Y N -1.823 118.498 120.300 0.035 0.000 2.638 254 Y HA 0.672 5.225 4.550 0.006 0.000 0.335 254 Y C -1.615 174.321 175.900 0.060 0.000 1.155 254 Y CA -1.239 56.887 58.100 0.044 0.000 1.046 254 Y CB 0.912 39.393 38.460 0.036 0.000 1.303 254 Y HN 0.076 nan 8.280 nan 0.000 0.460 255 V N 2.261 122.328 119.914 0.254 0.000 2.638 255 V HA 0.648 4.771 4.120 0.006 0.000 0.306 255 V C -0.982 175.305 176.094 0.321 0.000 1.052 255 V CA -0.872 61.549 62.300 0.202 0.000 0.885 255 V CB 1.694 33.589 31.823 0.121 0.000 0.999 255 V HN 0.748 nan 8.190 nan 0.000 0.424 256 V N 3.049 123.185 119.914 0.370 0.000 2.495 256 V HA 0.689 4.813 4.120 0.006 0.000 0.298 256 V C 0.010 176.371 176.094 0.444 0.000 1.031 256 V CA -0.260 62.302 62.300 0.437 0.000 0.871 256 V CB 1.930 34.094 31.823 0.570 0.000 0.988 256 V HN 0.947 nan 8.190 nan 0.000 0.432 257 T N 3.772 118.505 114.554 0.297 0.000 2.886 257 T HA 0.426 4.780 4.350 0.006 0.000 0.292 257 T C -0.631 174.050 174.700 -0.032 0.000 1.012 257 T CA -0.489 61.726 62.100 0.192 0.000 0.982 257 T CB 2.067 70.992 68.868 0.096 0.000 1.018 257 T HN 0.828 nan 8.240 nan 0.000 0.451 258 E N 1.782 121.870 120.200 -0.186 0.000 2.242 258 E HA 0.271 4.624 4.350 0.006 0.000 0.275 258 E C -0.755 175.654 176.600 -0.319 0.000 1.002 258 E CA -0.749 55.291 56.400 -0.601 0.000 0.841 258 E CB 0.814 30.058 29.700 -0.761 0.000 1.109 258 E HN 0.449 nan 8.360 nan 0.000 0.394 259 D N 2.073 122.240 120.400 -0.389 0.000 2.419 259 D HA -0.051 4.592 4.640 0.006 0.000 0.236 259 D C -0.544 175.465 176.300 -0.486 0.000 1.165 259 D CA 0.427 54.168 54.000 -0.431 0.000 0.882 259 D CB 0.499 40.945 40.800 -0.590 0.000 1.201 259 D HN 0.341 nan 8.370 nan 0.000 0.443 260 D N 0.668 120.821 120.400 -0.412 0.000 2.371 260 D HA -0.039 4.605 4.640 0.006 0.000 0.256 260 D C -0.498 175.529 176.300 -0.454 0.000 1.193 260 D CA 0.157 53.993 54.000 -0.274 0.000 0.881 260 D CB 0.174 40.878 40.800 -0.161 0.000 1.143 260 D HN 0.283 nan 8.370 nan 0.000 0.473 261 Y N 2.461 122.784 120.300 0.039 0.000 2.660 261 Y HA 0.231 4.785 4.550 0.006 0.000 0.254 261 Y C 1.833 177.819 175.900 0.143 0.000 1.176 261 Y CA -0.440 57.714 58.100 0.090 0.000 1.195 261 Y CB 0.436 38.973 38.460 0.129 0.000 1.190 261 Y HN 0.360 nan 8.280 nan 0.000 0.535 262 K N 0.206 120.708 120.400 0.170 0.000 2.103 262 K HA -0.189 4.135 4.320 0.006 0.000 0.207 262 K C 2.193 178.853 176.600 0.099 0.000 1.048 262 K CA 1.818 58.180 56.287 0.126 0.000 0.930 262 K CB -0.100 32.440 32.500 0.066 0.000 0.716 262 K HN 0.375 nan 8.250 nan 0.000 0.444 263 S N 0.892 116.639 115.700 0.078 0.000 2.442 263 S HA -0.134 4.339 4.470 0.006 0.000 0.236 263 S C 1.243 175.890 174.600 0.078 0.000 1.007 263 S CA 1.008 59.241 58.200 0.055 0.000 0.965 263 S CB -0.126 63.090 63.200 0.026 0.000 0.773 263 S HN 0.316 nan 8.310 nan 0.000 0.504 264 E N 0.786 121.078 120.200 0.154 0.000 2.451 264 E HA 0.182 4.535 4.350 0.006 0.000 0.194 264 E C -0.457 176.196 176.600 0.087 0.000 1.027 264 E CA -0.393 56.103 56.400 0.161 0.000 0.914 264 E CB 0.181 30.051 29.700 0.284 0.000 1.054 264 E HN 0.192 nan 8.360 nan 0.000 0.461 265 K N -0.585 119.841 120.400 0.044 0.000 3.192 265 K HA -0.207 4.117 4.320 0.006 0.000 0.278 265 K C -1.085 175.411 176.600 -0.174 0.000 1.164 265 K CA 0.895 57.138 56.287 -0.074 0.000 0.816 265 K CB -2.670 29.736 32.500 -0.157 0.000 1.256 265 K HN 0.287 nan 8.250 nan 0.000 0.497 266 Y N 0.855 121.198 120.300 0.071 0.000 2.323 266 Y HA 0.278 4.831 4.550 0.006 0.000 0.331 266 Y C 1.434 177.380 175.900 0.076 0.000 1.092 266 Y CA -0.164 57.987 58.100 0.085 0.000 1.150 266 Y CB 1.364 39.927 38.460 0.172 0.000 1.200 266 Y HN 0.133 nan 8.280 nan 0.000 0.472 267 T N -0.603 114.063 114.554 0.186 0.000 2.875 267 T HA 0.618 4.971 4.350 0.006 0.000 0.284 267 T C -0.290 174.503 174.700 0.155 0.000 0.995 267 T CA -0.740 61.444 62.100 0.140 0.000 1.060 267 T CB 1.151 70.063 68.868 0.074 0.000 0.967 267 T HN 0.543 nan 8.240 nan 0.000 0.476 268 T N 3.619 118.254 114.554 0.134 0.000 2.824 268 T HA 0.628 4.981 4.350 0.006 0.000 0.282 268 T C -0.458 174.298 174.700 0.094 0.000 0.993 268 T CA -0.896 61.280 62.100 0.128 0.000 0.967 268 T CB 1.007 69.977 68.868 0.170 0.000 0.960 268 T HN 0.953 nan 8.240 nan 0.000 0.441 269 N N 0.661 119.402 118.700 0.067 0.000 2.262 269 N HA 0.640 5.383 4.740 0.006 0.000 0.295 269 N C -1.579 173.895 175.510 -0.059 0.000 1.161 269 N CA -0.808 52.249 53.050 0.012 0.000 0.767 269 N CB 1.438 39.927 38.487 0.004 0.000 1.499 269 N HN 0.302 nan 8.380 nan 0.000 0.476 270 V N 0.428 120.252 119.914 -0.150 0.000 2.555 270 V HA 0.478 4.601 4.120 0.006 0.000 0.302 270 V C -0.324 175.644 176.094 -0.209 0.000 1.038 270 V CA -0.736 61.355 62.300 -0.348 0.000 0.887 270 V CB 1.350 32.857 31.823 -0.527 0.000 0.991 270 V HN 0.734 nan 8.190 nan 0.000 0.434 271 E N 2.516 122.597 120.200 -0.198 0.000 2.158 271 E HA 0.585 4.938 4.350 0.006 0.000 0.271 271 E C -1.400 175.134 176.600 -0.110 0.000 0.911 271 E CA -0.616 55.715 56.400 -0.114 0.000 0.767 271 E CB 2.488 32.147 29.700 -0.068 0.000 1.120 271 E HN 0.437 nan 8.360 nan 0.000 0.405 272 V N 2.597 122.467 119.914 -0.074 0.000 2.334 272 V HA 0.266 4.390 4.120 0.006 0.000 0.281 272 V C -0.301 175.784 176.094 -0.016 0.000 1.016 272 V CA -0.426 61.851 62.300 -0.039 0.000 0.832 272 V CB 1.440 33.244 31.823 -0.032 0.000 0.999 272 V HN 0.594 nan 8.190 nan 0.000 0.439 273 S N 7.621 123.319 115.700 -0.003 0.000 2.399 273 S HA 0.497 4.970 4.470 0.006 0.000 0.215 273 S C -2.552 172.053 174.600 0.008 0.000 1.456 273 S CA -1.310 56.889 58.200 -0.001 0.000 1.199 273 S CB 1.023 64.218 63.200 -0.007 0.000 1.063 273 S HN 0.563 nan 8.310 nan 0.000 0.476 274 P HA 0.113 nan 4.420 nan 0.000 0.275 274 P C -0.591 176.713 177.300 0.007 0.000 1.227 274 P CA -0.278 62.831 63.100 0.016 0.000 0.781 274 P CB 0.378 32.089 31.700 0.018 0.000 0.906 275 Q N 2.087 121.890 119.800 0.005 0.000 2.247 275 Q HA -0.098 4.245 4.340 0.006 0.000 0.288 275 Q C 0.310 176.311 176.000 0.002 0.000 1.079 275 Q CA 0.832 56.635 55.803 0.001 0.000 0.932 275 Q CB -0.497 28.240 28.738 -0.003 0.000 1.133 275 Q HN 0.524 nan 8.270 nan 0.000 0.377 276 D N 1.148 121.549 120.400 0.001 0.000 3.059 276 D HA -0.182 4.462 4.640 0.006 0.000 0.213 276 D C -0.163 176.138 176.300 0.002 0.000 1.144 276 D CA 1.528 55.529 54.000 0.001 0.000 0.975 276 D CB -0.937 39.864 40.800 0.001 0.000 1.125 276 D HN 0.684 nan 8.370 nan 0.000 0.412 277 G N -1.122 107.680 108.800 0.003 0.000 2.552 277 G HA2 0.686 4.650 3.960 0.006 0.000 0.318 277 G HA3 0.686 4.650 3.960 0.006 0.000 0.318 277 G C -0.294 174.607 174.900 0.001 0.000 1.240 277 G CA -0.176 44.926 45.100 0.003 0.000 1.002 277 G HN 0.624 nan 8.290 nan 0.000 0.493 278 A N -0.500 122.320 122.820 -0.000 0.000 2.454 278 A HA 0.487 4.810 4.320 0.006 0.000 0.260 278 A C 0.413 177.995 177.584 -0.005 0.000 1.106 278 A CA -0.260 51.776 52.037 -0.002 0.000 0.780 278 A CB 0.177 19.176 19.000 -0.003 0.000 1.044 278 A HN 0.771 nan 8.150 nan 0.000 0.498 279 V N 3.302 123.212 119.914 -0.007 0.000 2.655 279 V HA 0.096 4.219 4.120 0.006 0.000 0.300 279 V C 0.712 176.796 176.094 -0.016 0.000 1.044 279 V CA 0.216 62.509 62.300 -0.012 0.000 1.095 279 V CB 0.726 32.541 31.823 -0.013 0.000 0.952 279 V HN 0.864 nan 8.190 nan 0.000 0.485 280 K N 3.759 124.146 120.400 -0.022 0.000 2.265 280 K HA 0.405 4.728 4.320 0.006 0.000 0.267 280 K C -0.558 176.020 176.600 -0.037 0.000 0.994 280 K CA -0.497 55.775 56.287 -0.026 0.000 0.860 280 K CB 0.635 33.118 32.500 -0.027 0.000 1.099 280 K HN 0.777 nan 8.250 nan 0.000 0.448 281 N N 3.845 122.526 118.700 -0.033 0.000 2.421 281 N HA 0.402 5.146 4.740 0.006 0.000 0.285 281 N C -1.043 174.445 175.510 -0.037 0.000 1.027 281 N CA -0.412 52.615 53.050 -0.038 0.000 0.918 281 N CB 1.346 39.817 38.487 -0.026 0.000 1.152 281 N HN 0.334 nan 8.380 nan 0.000 0.485 282 I N 1.044 121.584 120.570 -0.050 0.000 2.447 282 I HA 0.454 4.627 4.170 0.006 0.000 0.287 282 I C -0.233 175.868 176.117 -0.026 0.000 1.023 282 I CA -1.231 60.046 61.300 -0.038 0.000 1.083 282 I CB 1.864 39.835 38.000 -0.049 0.000 1.245 282 I HN 0.497 nan 8.210 nan 0.000 0.434 283 A N 4.874 127.690 122.820 -0.006 0.000 2.454 283 A HA 0.721 5.045 4.320 0.006 0.000 0.260 283 A C 0.696 178.294 177.584 0.023 0.000 1.106 283 A CA 0.882 52.924 52.037 0.010 0.000 0.780 283 A CB -0.205 18.802 19.000 0.012 0.000 1.044 283 A HN 1.203 nan 8.150 nan 0.000 0.498 284 G N 2.181 111.007 108.800 0.043 0.000 2.342 284 G HA2 0.030 3.994 3.960 0.006 0.000 0.220 284 G HA3 0.030 3.994 3.960 0.006 0.000 0.220 284 G C -0.070 174.900 174.900 0.116 0.000 1.243 284 G CA 0.172 45.313 45.100 0.068 0.000 1.083 284 G HN 1.641 nan 8.290 nan 0.000 0.500 285 N N -0.740 118.044 118.700 0.141 0.000 2.171 285 N HA 0.457 5.200 4.740 0.006 0.000 0.212 285 N C 0.265 175.984 175.510 0.349 0.000 1.184 285 N CA 0.871 54.066 53.050 0.241 0.000 0.888 285 N CB 1.287 39.849 38.487 0.126 0.000 1.038 285 N HN 0.811 nan 8.380 nan 0.000 0.517 286 S N -0.211 115.634 115.700 0.243 0.000 2.549 286 S HA 0.560 5.034 4.470 0.006 0.000 0.280 286 S C -0.411 174.275 174.600 0.144 0.000 1.109 286 S CA -0.606 57.742 58.200 0.246 0.000 0.905 286 S CB 0.894 64.183 63.200 0.147 0.000 1.081 286 S HN 0.371 nan 8.310 nan 0.000 0.477 287 T N 1.101 115.752 114.554 0.163 0.000 2.766 287 T HA 0.415 4.769 4.350 0.006 0.000 0.295 287 T C 0.423 175.147 174.700 0.040 0.000 1.024 287 T CA -0.536 61.601 62.100 0.062 0.000 1.018 287 T CB 0.308 69.231 68.868 0.091 0.000 1.002 287 T HN 0.795 nan 8.240 nan 0.000 0.532 288 E N 0.647 120.842 120.200 -0.007 0.000 2.869 288 E HA 0.167 4.521 4.350 0.006 0.000 0.258 288 E C -0.078 176.485 176.600 -0.061 0.000 1.354 288 E CA -1.034 55.353 56.400 -0.022 0.000 1.065 288 E CB 0.427 30.108 29.700 -0.031 0.000 1.215 288 E HN 0.741 nan 8.360 nan 0.000 0.659 289 Q N 0.582 120.340 119.800 -0.069 0.000 2.281 289 Q HA 0.013 4.356 4.340 0.006 0.000 0.267 289 Q C -0.817 175.063 176.000 -0.200 0.000 1.053 289 Q CA 0.077 55.808 55.803 -0.120 0.000 0.905 289 Q CB 0.590 29.287 28.738 -0.069 0.000 1.195 289 Q HN 0.301 nan 8.270 nan 0.000 0.398 290 E N 2.704 122.656 120.200 -0.413 0.000 2.212 290 E HA 0.346 4.699 4.350 0.006 0.000 0.270 290 E C -0.990 175.324 176.600 -0.478 0.000 0.956 290 E CA -0.503 55.597 56.400 -0.500 0.000 0.825 290 E CB 2.068 31.274 29.700 -0.823 0.000 1.167 290 E HN 0.514 nan 8.360 nan 0.000 0.400 291 T N 1.215 115.640 114.554 -0.214 0.000 2.770 291 T HA 0.216 4.570 4.350 0.006 0.000 0.283 291 T C 0.130 174.866 174.700 0.059 0.000 0.988 291 T CA -0.701 61.367 62.100 -0.053 0.000 0.957 291 T CB 0.750 69.615 68.868 -0.007 0.000 0.930 291 T HN 0.455 nan 8.240 nan 0.000 0.443 292 S N 3.139 118.960 115.700 0.201 0.000 2.560 292 S HA 0.381 4.854 4.470 0.006 0.000 0.284 292 S C 0.657 175.314 174.600 0.095 0.000 1.327 292 S CA -0.576 57.749 58.200 0.208 0.000 1.055 292 S CB 0.265 63.570 63.200 0.174 0.000 0.868 292 S HN 0.833 nan 8.310 nan 0.000 0.506 293 T N -1.165 113.431 114.554 0.070 0.000 2.841 293 T HA 0.444 4.797 4.350 0.006 0.000 0.276 293 T C 0.486 175.200 174.700 0.023 0.000 1.003 293 T CA -0.182 61.943 62.100 0.041 0.000 0.995 293 T CB 0.747 69.636 68.868 0.034 0.000 1.260 293 T HN 0.586 nan 8.240 nan 0.000 0.581 294 D N -0.541 119.868 120.400 0.015 0.000 2.350 294 D HA -0.031 4.612 4.640 0.006 0.000 0.216 294 D C 0.210 176.510 176.300 0.000 0.000 0.968 294 D CA 0.588 54.590 54.000 0.003 0.000 0.894 294 D CB -0.235 40.567 40.800 0.004 0.000 0.909 294 D HN 0.283 nan 8.370 nan 0.000 0.520 295 K N 1.686 122.091 120.400 0.008 0.000 2.249 295 K HA 0.137 4.461 4.320 0.006 0.000 0.280 295 K C -0.067 176.534 176.600 0.001 0.000 1.033 295 K CA -0.509 55.781 56.287 0.005 0.000 0.946 295 K CB 0.688 33.195 32.500 0.011 0.000 1.005 295 K HN 0.071 nan 8.250 nan 0.000 0.469 296 D N 2.134 122.529 120.400 -0.009 0.000 2.458 296 D HA -0.010 4.634 4.640 0.006 0.000 0.243 296 D C 0.152 176.448 176.300 -0.006 0.000 1.146 296 D CA 0.183 54.173 54.000 -0.018 0.000 0.877 296 D CB 0.557 41.342 40.800 -0.024 0.000 1.176 296 D HN 0.227 nan 8.370 nan 0.000 0.461 297 M N 1.622 121.217 119.600 -0.009 0.000 2.336 297 M HA 0.273 4.757 4.480 0.006 0.000 0.342 297 M C -0.968 175.330 176.300 -0.003 0.000 1.128 297 M CA -0.171 55.138 55.300 0.015 0.000 1.016 297 M CB 1.768 34.405 32.600 0.061 0.000 1.665 297 M HN 0.035 nan 8.290 nan 0.000 0.445 298 T N 6.502 121.060 114.554 0.007 0.000 2.809 298 T HA 0.652 5.005 4.350 0.006 0.000 0.284 298 T C -0.601 174.107 174.700 0.013 0.000 0.992 298 T CA -0.351 61.750 62.100 0.002 0.000 0.957 298 T CB 0.477 69.342 68.868 -0.005 0.000 0.942 298 T HN 0.604 nan 8.240 nan 0.000 0.439 299 I N 3.146 123.732 120.570 0.028 0.000 2.389 299 I HA 0.345 4.518 4.170 0.006 0.000 0.288 299 I C -0.062 176.077 176.117 0.037 0.000 0.999 299 I CA -0.613 60.699 61.300 0.020 0.000 1.129 299 I CB 1.779 39.834 38.000 0.092 0.000 1.288 299 I HN 0.500 nan 8.210 nan 0.000 0.444 300 T N 6.240 120.774 114.554 -0.034 0.000 2.786 300 T HA 0.474 4.828 4.350 0.006 0.000 0.283 300 T C -0.495 174.188 174.700 -0.028 0.000 0.992 300 T CA -0.346 61.772 62.100 0.029 0.000 0.954 300 T CB 0.503 69.378 68.868 0.011 0.000 0.934 300 T HN 0.079 nan 8.240 nan 0.000 0.440 301 F N 2.418 122.403 119.950 0.058 0.000 2.390 301 F HA 0.332 4.862 4.527 0.006 0.000 0.361 301 F C 1.210 177.007 175.800 -0.005 0.000 1.124 301 F CA -0.644 57.403 58.000 0.078 0.000 1.149 301 F CB 0.848 39.987 39.000 0.232 0.000 1.160 301 F HN 0.346 nan 8.300 nan 0.000 0.501 302 T N 4.294 118.905 114.554 0.095 0.000 2.744 302 T HA 0.246 4.599 4.350 0.006 0.000 0.291 302 T C -0.122 174.586 174.700 0.012 0.000 0.957 302 T CA -0.734 61.385 62.100 0.031 0.000 1.002 302 T CB 0.156 69.037 68.868 0.023 0.000 0.919 302 T HN 0.353 nan 8.240 nan 0.000 0.468 303 N N 3.591 122.249 118.700 -0.070 0.000 2.476 303 N HA 0.235 4.978 4.740 0.006 0.000 0.257 303 N C -0.501 175.112 175.510 0.172 0.000 0.970 303 N CA -0.476 52.547 53.050 -0.045 0.000 0.938 303 N CB 1.949 40.100 38.487 -0.560 0.000 1.144 303 N HN 0.518 nan 8.380 nan 0.000 0.500 304 K N 1.884 122.413 120.400 0.215 0.000 2.206 304 K HA 0.341 4.665 4.320 0.006 0.000 0.264 304 K C -0.916 175.715 176.600 0.052 0.000 0.967 304 K CA -0.602 55.767 56.287 0.136 0.000 0.844 304 K CB 1.420 33.958 32.500 0.063 0.000 1.099 304 K HN 0.321 nan 8.250 nan 0.000 0.441 305 K N 3.639 123.973 120.400 -0.110 0.000 2.507 305 K HA 0.423 4.746 4.320 0.006 0.000 0.251 305 K C -2.022 174.386 176.600 -0.320 0.000 0.943 305 K CA -0.806 55.252 56.287 -0.383 0.000 0.794 305 K CB 2.072 34.044 32.500 -0.881 0.000 1.188 305 K HN 0.391 nan 8.250 nan 0.000 0.428 306 V N 4.735 124.454 119.914 -0.325 0.000 3.130 306 V HA 0.586 4.709 4.120 0.006 0.000 0.310 306 V C -1.079 174.793 176.094 -0.371 0.000 1.158 306 V CA -0.812 61.314 62.300 -0.290 0.000 1.029 306 V CB 1.482 33.269 31.823 -0.060 0.000 1.057 306 V HN 0.722 nan 8.190 nan 0.000 0.436 307 F N 0.000 119.928 119.950 -0.037 0.000 2.286 307 F HA 0.000 4.530 4.527 0.006 0.000 0.279 307 F CA 0.000 57.982 58.000 -0.030 0.000 1.383 307 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574