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 3fyc_1_A DATA FIRST_RESID 8 DATA SEQUENCE AAQCFLIDKN FVNKAVESAN LTKDDVVLEI GLGKGILTEE LAKNAKKVYV DATA SEQUENCE IEIDKSLEPY ANKLKELYNN IEIIWGDALK VDLNKLDFNK VVANLPYQIS DATA SEQUENCE SPITFKLIKR GFDLAVLMYQ YEFAKRMVAK EGTKDYGRLS VAVQSRADVE DATA SEQUENCE IVAKVPPSAF YPKPKVYSAI VKIKPNKGKY HIENENFFDD FLRAIFQHRN DATA SEQUENCE KSVRKALIDS SKELNYNKDE MKKILEDFLN TNSEIKNLIN EKVFKLSVKD DATA SEQUENCE IVNLSNEFYR FLQNR 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.581 177.584 -0.005 0.000 1.274 8 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 8 A CB 0.000 18.994 19.000 -0.009 0.000 0.831 9 A N 1.589 124.436 122.820 0.044 0.000 2.715 9 A HA -0.230 4.090 4.320 -0.000 0.000 0.301 9 A C 0.499 178.009 177.584 -0.123 0.000 1.515 9 A CA 1.824 53.934 52.037 0.123 0.000 0.816 9 A CB -2.031 17.153 19.000 0.307 0.000 1.004 9 A HN 1.274 nan 8.150 nan 0.000 0.483 10 Q N -0.814 118.849 119.800 -0.227 0.000 2.242 10 Q HA 0.311 4.651 4.340 -0.000 0.000 0.284 10 Q C 1.126 176.866 176.000 -0.432 0.000 1.130 10 Q CA 0.914 56.555 55.803 -0.270 0.000 0.940 10 Q CB -0.225 28.416 28.738 -0.161 0.000 1.146 10 Q HN 1.756 nan 8.270 nan 0.000 0.388 11 C N 1.969 121.091 119.300 -0.297 0.000 2.319 11 C HA -0.209 4.251 4.460 -0.000 0.000 0.220 11 C C -0.303 174.605 174.990 -0.137 0.000 1.171 11 C CA -0.750 58.145 59.018 -0.206 0.000 2.806 11 C CB -2.809 24.689 27.740 -0.403 0.000 1.681 11 C HN 0.518 nan 8.230 nan 0.000 0.321 12 F N 1.761 121.812 119.950 0.167 0.000 2.399 12 F HA 0.544 5.071 4.527 -0.000 0.000 0.342 12 F C 0.689 176.658 175.800 0.280 0.000 1.106 12 F CA -0.692 57.412 58.000 0.172 0.000 1.196 12 F CB 0.422 39.480 39.000 0.097 0.000 1.163 12 F HN 0.552 nan 8.300 nan 0.000 0.547 13 L N 5.552 127.003 121.223 0.381 0.000 2.410 13 L HA 0.224 4.564 4.340 -0.000 0.000 0.273 13 L C 0.420 177.308 176.870 0.031 0.000 1.144 13 L CA 0.452 55.339 54.840 0.079 0.000 0.863 13 L CB 0.023 42.099 42.059 0.028 0.000 1.140 13 L HN 0.701 nan 8.230 nan 0.000 0.463 14 I N -0.207 120.329 120.570 -0.057 0.000 4.338 14 I HA 0.303 4.473 4.170 -0.000 0.000 0.315 14 I C 0.465 176.561 176.117 -0.035 0.000 1.262 14 I CA -0.228 61.062 61.300 -0.016 0.000 1.298 14 I CB 0.028 38.046 38.000 0.030 0.000 1.257 14 I HN 0.457 nan 8.210 nan 0.000 0.444 15 D N 3.295 123.661 120.400 -0.057 0.000 2.349 15 D HA -0.030 4.609 4.640 -0.000 0.000 0.266 15 D C 0.968 177.282 176.300 0.023 0.000 1.293 15 D CA 0.175 54.183 54.000 0.013 0.000 0.926 15 D CB 1.277 42.142 40.800 0.107 0.000 1.090 15 D HN 0.072 nan 8.370 nan 0.000 0.502 16 K N 3.550 123.945 120.400 -0.008 0.000 2.211 16 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 16 K C 1.348 177.919 176.600 -0.050 0.000 1.047 16 K CA 1.093 57.365 56.287 -0.025 0.000 0.935 16 K CB 0.035 32.518 32.500 -0.029 0.000 0.728 16 K HN 0.404 nan 8.250 nan 0.000 0.452 17 N N -0.562 118.084 118.700 -0.090 0.000 2.188 17 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 17 N C 1.478 176.816 175.510 -0.288 0.000 1.018 17 N CA 1.142 54.065 53.050 -0.212 0.000 0.858 17 N CB -0.197 38.103 38.487 -0.312 0.000 0.989 17 N HN 0.181 nan 8.380 nan 0.000 0.426 18 F N 0.699 120.602 119.950 -0.077 0.000 2.293 18 F HA 0.022 4.549 4.527 -0.000 0.000 0.297 18 F C 2.319 178.074 175.800 -0.075 0.000 1.089 18 F CA 0.171 58.121 58.000 -0.083 0.000 1.377 18 F CB -0.545 38.373 39.000 -0.136 0.000 1.051 18 F HN -0.214 nan 8.300 nan 0.000 0.511 19 V N 0.456 120.413 119.914 0.071 0.000 2.233 19 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 19 V C 2.147 178.240 176.094 -0.001 0.000 1.050 19 V CA 2.151 64.462 62.300 0.019 0.000 1.010 19 V CB -0.671 31.147 31.823 -0.008 0.000 0.637 19 V HN 0.286 nan 8.190 nan 0.000 0.444 20 N N 0.158 118.842 118.700 -0.027 0.000 2.149 20 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 20 N C 1.765 177.256 175.510 -0.032 0.000 1.019 20 N CA 1.435 54.462 53.050 -0.038 0.000 0.857 20 N CB -0.465 37.987 38.487 -0.057 0.000 0.997 20 N HN 0.390 nan 8.380 nan 0.000 0.426 21 K N 1.232 121.608 120.400 -0.040 0.000 2.063 21 K HA 0.033 4.353 4.320 -0.000 0.000 0.208 21 K C 1.746 178.364 176.600 0.029 0.000 1.048 21 K CA 1.456 57.733 56.287 -0.015 0.000 0.928 21 K CB -0.713 31.772 32.500 -0.025 0.000 0.713 21 K HN 0.119 nan 8.250 nan 0.000 0.442 22 A N 0.037 122.885 122.820 0.047 0.000 1.877 22 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 22 A C 2.360 179.952 177.584 0.013 0.000 1.186 22 A CA 1.922 53.983 52.037 0.040 0.000 0.620 22 A CB -0.833 18.190 19.000 0.038 0.000 0.822 22 A HN 0.125 nan 8.150 nan 0.000 0.443 23 V N 0.273 120.186 119.914 -0.001 0.000 2.295 23 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 23 V C 2.609 178.700 176.094 -0.005 0.000 1.049 23 V CA 2.219 64.511 62.300 -0.013 0.000 1.024 23 V CB -0.719 31.089 31.823 -0.025 0.000 0.648 23 V HN 0.714 nan 8.190 nan 0.000 0.447 24 E N 0.565 120.763 120.200 -0.004 0.000 2.051 24 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 24 E C 2.327 178.935 176.600 0.012 0.000 0.991 24 E CA 1.836 58.236 56.400 0.000 0.000 0.799 24 E CB -0.117 29.579 29.700 -0.006 0.000 0.748 24 E HN 0.615 nan 8.360 nan 0.000 0.449 25 S N 0.554 116.266 115.700 0.021 0.000 2.400 25 S HA -0.120 4.350 4.470 -0.000 0.000 0.232 25 S C 1.943 176.564 174.600 0.035 0.000 1.025 25 S CA 0.968 59.189 58.200 0.034 0.000 0.993 25 S CB -0.170 63.059 63.200 0.049 0.000 0.808 25 S HN 0.443 nan 8.310 nan 0.000 0.478 26 A N 1.518 124.353 122.820 0.024 0.000 2.168 26 A HA 0.077 4.397 4.320 -0.000 0.000 0.215 26 A C 0.987 178.588 177.584 0.027 0.000 1.152 26 A CA 0.538 52.589 52.037 0.024 0.000 0.716 26 A CB -0.598 18.406 19.000 0.006 0.000 0.794 26 A HN 0.460 nan 8.150 nan 0.000 0.465 27 N N -0.770 117.943 118.700 0.022 0.000 2.688 27 N HA -0.145 4.595 4.740 -0.000 0.000 0.258 27 N C -0.616 174.906 175.510 0.021 0.000 1.016 27 N CA 0.590 53.654 53.050 0.022 0.000 0.747 27 N CB -1.906 36.598 38.487 0.029 0.000 0.895 27 N HN 0.503 nan 8.380 nan 0.000 0.543 28 L N 0.017 121.247 121.223 0.013 0.000 2.395 28 L HA 0.465 4.805 4.340 -0.000 0.000 0.269 28 L C 1.374 178.251 176.870 0.011 0.000 1.133 28 L CA -0.007 54.840 54.840 0.012 0.000 0.812 28 L CB 1.243 43.301 42.059 -0.000 0.000 1.125 28 L HN 0.473 nan 8.230 nan 0.000 0.452 29 T N -2.238 112.324 114.554 0.014 0.000 2.864 29 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 29 T C 0.494 175.202 174.700 0.012 0.000 1.082 29 T CA -1.001 61.107 62.100 0.013 0.000 1.009 29 T CB 1.666 70.544 68.868 0.016 0.000 1.234 29 T HN 0.309 nan 8.240 nan 0.000 0.526 30 K N 0.375 120.782 120.400 0.012 0.000 2.555 30 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 30 K C 0.354 176.963 176.600 0.016 0.000 1.032 30 K CA 0.488 56.782 56.287 0.011 0.000 1.004 30 K CB -0.304 32.203 32.500 0.011 0.000 0.804 30 K HN 0.539 nan 8.250 nan 0.000 0.496 31 D N 0.647 121.060 120.400 0.020 0.000 2.349 31 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 31 D C -0.331 175.991 176.300 0.036 0.000 1.063 31 D CA 0.271 54.286 54.000 0.026 0.000 0.847 31 D CB 0.346 41.161 40.800 0.025 0.000 0.933 31 D HN 0.031 nan 8.370 nan 0.000 0.513 32 D N 0.187 120.609 120.400 0.037 0.000 2.210 32 D HA 0.208 4.848 4.640 -0.000 0.000 0.249 32 D C -0.139 176.199 176.300 0.063 0.000 1.078 32 D CA -0.301 53.732 54.000 0.055 0.000 0.875 32 D CB 2.406 43.235 40.800 0.049 0.000 1.175 32 D HN -0.243 nan 8.370 nan 0.000 0.440 33 V N 2.817 122.796 119.914 0.107 0.000 2.384 33 V HA 0.308 4.428 4.120 -0.000 0.000 0.287 33 V C 0.152 176.363 176.094 0.194 0.000 1.020 33 V CA -0.730 61.656 62.300 0.142 0.000 0.850 33 V CB 1.782 33.729 31.823 0.206 0.000 0.987 33 V HN 0.244 nan 8.190 nan 0.000 0.436 34 V N 6.008 125.991 119.914 0.114 0.000 2.483 34 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 34 V C -0.327 175.773 176.094 0.009 0.000 1.035 34 V CA -0.711 61.622 62.300 0.055 0.000 0.896 34 V CB 1.830 33.644 31.823 -0.016 0.000 0.986 34 V HN 0.671 nan 8.190 nan 0.000 0.447 35 L N 3.991 125.108 121.223 -0.176 0.000 2.282 35 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 35 L C -0.157 176.555 176.870 -0.263 0.000 1.033 35 L CA 0.310 54.952 54.840 -0.330 0.000 0.807 35 L CB 1.299 42.820 42.059 -0.897 0.000 1.209 35 L HN 0.825 nan 8.230 nan 0.000 0.423 36 E N 4.920 125.006 120.200 -0.190 0.000 2.183 36 E HA 0.376 4.726 4.350 -0.000 0.000 0.271 36 E C -1.325 175.172 176.600 -0.172 0.000 0.919 36 E CA -0.853 55.445 56.400 -0.170 0.000 0.781 36 E CB 1.307 30.930 29.700 -0.130 0.000 1.140 36 E HN 0.503 nan 8.360 nan 0.000 0.402 37 I N 3.615 124.084 120.570 -0.169 0.000 2.306 37 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 37 I C 0.483 176.528 176.117 -0.120 0.000 1.036 37 I CA 0.062 61.272 61.300 -0.151 0.000 1.221 37 I CB -0.117 37.786 38.000 -0.162 0.000 1.385 37 I HN 0.730 nan 8.210 nan 0.000 0.472 38 G N 4.786 113.524 108.800 -0.103 0.000 3.055 38 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 38 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 38 G C -0.162 174.706 174.900 -0.054 0.000 1.087 38 G CA -0.514 44.547 45.100 -0.065 0.000 0.779 38 G HN 0.538 nan 8.290 nan 0.000 0.599 39 L N 2.889 124.099 121.223 -0.022 0.000 2.202 39 L HA 0.542 4.882 4.340 -0.000 0.000 0.205 39 L C 2.285 179.160 176.870 0.008 0.000 1.083 39 L CA 2.945 57.774 54.840 -0.019 0.000 0.790 39 L CB -0.779 41.282 42.059 0.004 0.000 0.942 39 L HN 2.682 nan 8.230 nan 0.000 0.452 40 G N 0.042 108.902 108.800 0.100 0.000 2.596 40 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.295 40 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.295 40 G C 0.853 175.654 174.900 -0.165 0.000 1.240 40 G CA 0.429 45.663 45.100 0.224 0.000 0.985 40 G HN 0.243 nan 8.290 nan 0.000 0.555 41 K N 2.065 122.248 120.400 -0.362 0.000 2.459 41 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 41 K C 1.934 178.229 176.600 -0.508 0.000 1.030 41 K CA 1.352 57.135 56.287 -0.841 0.000 1.026 41 K CB -0.125 32.036 32.500 -0.565 0.000 0.809 41 K HN 2.076 nan 8.250 nan 0.000 0.504 42 G N 1.636 110.301 108.800 -0.226 0.000 2.136 42 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 42 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 42 G C 0.876 175.740 174.900 -0.059 0.000 0.989 42 G CA 0.352 45.399 45.100 -0.088 0.000 0.682 42 G HN 0.293 nan 8.290 nan 0.000 0.522 43 I N -0.471 120.057 120.570 -0.070 0.000 2.163 43 I HA -0.075 4.095 4.170 -0.000 0.000 0.240 43 I C 2.639 178.727 176.117 -0.049 0.000 1.081 43 I CA 1.569 62.841 61.300 -0.046 0.000 1.353 43 I CB -0.305 37.669 38.000 -0.042 0.000 1.054 43 I HN 0.307 nan 8.210 nan 0.000 0.407 44 L N 0.466 121.661 121.223 -0.047 0.000 2.046 44 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 44 L C 2.453 179.275 176.870 -0.081 0.000 1.077 44 L CA 2.107 56.914 54.840 -0.054 0.000 0.747 44 L CB -1.047 40.988 42.059 -0.040 0.000 0.896 44 L HN 0.185 nan 8.230 nan 0.000 0.432 45 T N -0.408 114.095 114.554 -0.084 0.000 2.624 45 T HA -0.327 4.023 4.350 -0.000 0.000 0.268 45 T C 1.710 176.311 174.700 -0.164 0.000 1.041 45 T CA 1.984 64.019 62.100 -0.108 0.000 1.159 45 T CB -0.385 68.433 68.868 -0.083 0.000 0.863 45 T HN 0.593 nan 8.240 nan 0.000 0.434 46 E N 0.618 120.722 120.200 -0.159 0.000 2.085 46 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 46 E C 2.204 178.623 176.600 -0.301 0.000 0.994 46 E CA 1.095 57.332 56.400 -0.271 0.000 0.801 46 E CB 0.021 29.662 29.700 -0.098 0.000 0.743 46 E HN 0.339 nan 8.360 nan 0.000 0.453 47 E N 0.455 120.555 120.200 -0.167 0.000 2.106 47 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 47 E C 2.274 178.790 176.600 -0.140 0.000 0.984 47 E CA 0.778 57.100 56.400 -0.129 0.000 0.806 47 E CB -0.150 29.504 29.700 -0.077 0.000 0.750 47 E HN 0.438 nan 8.360 nan 0.000 0.458 48 L N 0.261 121.396 121.223 -0.146 0.000 2.093 48 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 48 L C 2.534 179.307 176.870 -0.162 0.000 1.085 48 L CA 0.986 55.749 54.840 -0.128 0.000 0.755 48 L CB -0.589 41.403 42.059 -0.112 0.000 0.904 48 L HN 0.034 nan 8.230 nan 0.000 0.435 49 A N 0.388 123.051 122.820 -0.261 0.000 1.902 49 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 49 A C 2.352 179.768 177.584 -0.280 0.000 1.181 49 A CA 1.595 53.434 52.037 -0.330 0.000 0.623 49 A CB -0.338 18.297 19.000 -0.608 0.000 0.818 49 A HN 0.300 nan 8.150 nan 0.000 0.443 50 K N -0.529 119.688 120.400 -0.305 0.000 2.103 50 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 50 K C 1.166 177.736 176.600 -0.050 0.000 1.048 50 K CA 1.490 57.704 56.287 -0.121 0.000 0.930 50 K CB -0.128 32.321 32.500 -0.085 0.000 0.716 50 K HN 0.473 nan 8.250 nan 0.000 0.444 51 N N -0.651 118.010 118.700 -0.065 0.000 2.250 51 N HA 0.080 4.820 4.740 -0.000 0.000 0.190 51 N C -0.127 175.367 175.510 -0.026 0.000 1.116 51 N CA 0.067 53.096 53.050 -0.034 0.000 0.881 51 N CB 1.003 39.471 38.487 -0.032 0.000 1.006 51 N HN 0.031 nan 8.380 nan 0.000 0.491 52 A N 0.773 123.568 122.820 -0.041 0.000 2.299 52 A HA 0.356 4.676 4.320 -0.000 0.000 0.332 52 A C 1.204 178.774 177.584 -0.023 0.000 1.131 52 A CA -0.462 51.559 52.037 -0.027 0.000 0.844 52 A CB 1.765 20.744 19.000 -0.035 0.000 1.251 52 A HN -0.031 nan 8.150 nan 0.000 0.486 53 K N -0.359 120.036 120.400 -0.008 0.000 2.057 53 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 53 K C 0.526 177.107 176.600 -0.032 0.000 1.049 53 K CA 1.921 58.204 56.287 -0.007 0.000 0.931 53 K CB -0.057 32.450 32.500 0.011 0.000 0.714 53 K HN 0.611 nan 8.250 nan 0.000 0.440 54 K N -0.710 119.657 120.400 -0.054 0.000 2.587 54 K HA 0.259 4.579 4.320 -0.000 0.000 0.276 54 K C -2.208 174.302 176.600 -0.149 0.000 0.956 54 K CA -0.817 55.394 56.287 -0.127 0.000 0.857 54 K CB 2.288 34.689 32.500 -0.165 0.000 1.431 54 K HN -0.100 nan 8.250 nan 0.000 0.420 55 V N 4.107 123.885 119.914 -0.227 0.000 2.623 55 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 55 V C -1.927 174.003 176.094 -0.273 0.000 1.054 55 V CA -0.412 61.777 62.300 -0.185 0.000 0.882 55 V CB 1.217 32.957 31.823 -0.138 0.000 1.002 55 V HN 0.730 nan 8.190 nan 0.000 0.424 56 Y N 4.519 124.757 120.300 -0.103 0.000 2.342 56 Y HA 0.703 5.253 4.550 0.000 0.000 0.334 56 Y C 0.209 176.002 175.900 -0.178 0.000 1.067 56 Y CA -0.586 57.437 58.100 -0.129 0.000 1.128 56 Y CB 2.130 40.515 38.460 -0.125 0.000 1.200 56 Y HN 0.468 nan 8.280 nan 0.000 0.464 57 V N 5.503 125.388 119.914 -0.049 0.000 2.443 57 V HA 0.352 4.472 4.120 -0.000 0.000 0.293 57 V C -0.317 175.655 176.094 -0.203 0.000 1.021 57 V CA -0.929 61.284 62.300 -0.145 0.000 0.848 57 V CB 1.315 33.030 31.823 -0.180 0.000 0.998 57 V HN 0.590 nan 8.190 nan 0.000 0.424 58 I N 4.317 124.780 120.570 -0.177 0.000 2.312 58 I HA 0.476 4.646 4.170 -0.000 0.000 0.291 58 I C -0.044 175.974 176.117 -0.165 0.000 1.031 58 I CA 0.041 61.236 61.300 -0.175 0.000 1.293 58 I CB 1.132 39.054 38.000 -0.129 0.000 1.403 58 I HN 0.606 nan 8.210 nan 0.000 0.484 59 E N 5.764 125.846 120.200 -0.197 0.000 2.256 59 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 59 E C -0.111 176.565 176.600 0.126 0.000 0.877 59 E CA -0.543 55.810 56.400 -0.077 0.000 0.757 59 E CB 1.804 31.401 29.700 -0.171 0.000 1.183 59 E HN 0.511 nan 8.360 nan 0.000 0.418 60 I N 2.578 123.230 120.570 0.136 0.000 2.277 60 I HA 0.057 4.227 4.170 -0.000 0.000 0.243 60 I C 0.385 176.645 176.117 0.239 0.000 1.094 60 I CA 0.712 62.111 61.300 0.164 0.000 1.393 60 I CB 0.223 38.267 38.000 0.075 0.000 1.078 60 I HN 0.558 nan 8.210 nan 0.000 0.417 61 D N 1.260 121.802 120.400 0.237 0.000 2.342 61 D HA -0.029 4.611 4.640 -0.000 0.000 0.260 61 D C 0.952 177.419 176.300 0.277 0.000 1.278 61 D CA 0.198 54.326 54.000 0.214 0.000 0.910 61 D CB 0.691 41.606 40.800 0.192 0.000 1.079 61 D HN 0.086 nan 8.370 nan 0.000 0.496 62 K N 1.578 122.017 120.400 0.065 0.000 2.365 62 K HA -0.074 4.246 4.320 -0.000 0.000 0.199 62 K C 1.642 178.114 176.600 -0.213 0.000 1.045 62 K CA 0.350 56.463 56.287 -0.290 0.000 0.962 62 K CB 0.066 32.351 32.500 -0.359 0.000 0.759 62 K HN 0.465 nan 8.250 nan 0.000 0.469 63 S N 0.184 115.868 115.700 -0.025 0.000 2.507 63 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 63 S C 1.705 176.359 174.600 0.089 0.000 0.988 63 S CA 0.443 58.649 58.200 0.010 0.000 0.944 63 S CB -0.280 62.948 63.200 0.047 0.000 0.762 63 S HN 0.233 nan 8.310 nan 0.000 0.526 64 L N 0.932 122.282 121.223 0.211 0.000 2.591 64 L HA 0.240 4.580 4.340 -0.000 0.000 0.228 64 L C 2.460 179.571 176.870 0.403 0.000 1.133 64 L CA 0.365 55.441 54.840 0.392 0.000 0.880 64 L CB -0.441 41.901 42.059 0.473 0.000 1.033 64 L HN 0.384 nan 8.230 nan 0.000 0.450 65 E N 1.306 121.634 120.200 0.214 0.000 2.130 65 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 65 E C -0.567 176.118 176.600 0.142 0.000 0.998 65 E CA 1.357 57.877 56.400 0.200 0.000 0.806 65 E CB -0.428 29.193 29.700 -0.132 0.000 0.738 65 E HN 0.337 nan 8.360 nan 0.000 0.459 66 P HA -0.215 nan 4.420 nan 0.000 0.216 66 P C 0.763 178.015 177.300 -0.080 0.000 1.157 66 P CA 1.557 64.592 63.100 -0.109 0.000 0.880 66 P CB -0.300 31.229 31.700 -0.285 0.000 0.791 67 Y N 0.219 120.568 120.300 0.081 0.000 2.224 67 Y HA -0.096 4.454 4.550 -0.000 0.000 0.289 67 Y C 2.823 178.778 175.900 0.093 0.000 1.146 67 Y CA 1.219 59.362 58.100 0.072 0.000 1.182 67 Y CB -1.576 36.922 38.460 0.064 0.000 0.983 67 Y HN -0.027 nan 8.280 nan 0.000 0.524 68 A N 0.335 123.329 122.820 0.290 0.000 1.872 68 A HA -0.165 4.155 4.320 -0.000 0.000 0.214 68 A C 2.033 179.718 177.584 0.169 0.000 1.187 68 A CA 1.768 53.941 52.037 0.228 0.000 0.614 68 A CB -0.680 18.512 19.000 0.318 0.000 0.826 68 A HN 0.390 nan 8.150 nan 0.000 0.442 69 N N 0.209 118.999 118.700 0.149 0.000 2.188 69 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 69 N C 1.874 177.426 175.510 0.069 0.000 1.018 69 N CA 2.152 55.260 53.050 0.097 0.000 0.858 69 N CB -0.486 38.041 38.487 0.066 0.000 0.989 69 N HN 0.602 nan 8.380 nan 0.000 0.426 70 K N 0.663 121.101 120.400 0.064 0.000 2.097 70 K HA 0.029 4.349 4.320 -0.000 0.000 0.205 70 K C 2.029 178.677 176.600 0.080 0.000 1.050 70 K CA 0.941 57.258 56.287 0.051 0.000 0.938 70 K CB -0.960 31.563 32.500 0.038 0.000 0.718 70 K HN 0.029 nan 8.250 nan 0.000 0.442 71 L N 0.998 122.296 121.223 0.126 0.000 2.072 71 L HA 0.046 4.386 4.340 -0.000 0.000 0.205 71 L C 2.253 179.232 176.870 0.181 0.000 1.079 71 L CA 1.748 56.696 54.840 0.180 0.000 0.752 71 L CB -0.196 41.968 42.059 0.175 0.000 0.906 71 L HN 0.347 nan 8.230 nan 0.000 0.436 72 K N -0.608 119.866 120.400 0.123 0.000 2.365 72 K HA -0.075 4.245 4.320 -0.000 0.000 0.199 72 K C 1.958 178.587 176.600 0.049 0.000 1.045 72 K CA 0.934 57.278 56.287 0.095 0.000 0.962 72 K CB 0.013 32.561 32.500 0.080 0.000 0.759 72 K HN 0.479 nan 8.250 nan 0.000 0.469 73 E N 1.227 121.443 120.200 0.028 0.000 2.208 73 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 73 E C 1.758 178.314 176.600 -0.073 0.000 0.988 73 E CA 0.709 57.101 56.400 -0.013 0.000 0.828 73 E CB -0.463 29.230 29.700 -0.011 0.000 0.763 73 E HN 0.227 nan 8.360 nan 0.000 0.478 74 L N -1.704 119.448 121.223 -0.118 0.000 2.253 74 L HA 0.224 4.564 4.340 -0.000 0.000 0.205 74 L C 0.019 176.536 176.870 -0.588 0.000 1.078 74 L CA 0.291 54.906 54.840 -0.375 0.000 0.805 74 L CB 0.433 42.200 42.059 -0.488 0.000 0.963 74 L HN 0.332 nan 8.230 nan 0.000 0.459 75 Y N -0.557 119.740 120.300 -0.004 0.000 2.409 75 Y HA 0.185 4.735 4.550 -0.000 0.000 0.343 75 Y C 0.686 176.576 175.900 -0.017 0.000 0.973 75 Y CA -1.330 56.763 58.100 -0.013 0.000 1.064 75 Y CB 0.809 39.258 38.460 -0.018 0.000 1.207 75 Y HN -0.024 nan 8.280 nan 0.000 0.452 76 N N 0.162 118.932 118.700 0.117 0.000 2.336 76 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 76 N C -0.084 175.446 175.510 0.032 0.000 1.113 76 N CA 0.279 53.361 53.050 0.053 0.000 0.858 76 N CB -0.123 38.380 38.487 0.027 0.000 0.970 76 N HN 0.664 nan 8.380 nan 0.000 0.471 77 N N 0.520 119.244 118.700 0.040 0.000 2.275 77 N HA 0.144 4.884 4.740 -0.000 0.000 0.236 77 N C -0.647 174.809 175.510 -0.090 0.000 1.154 77 N CA -0.359 52.672 53.050 -0.031 0.000 0.866 77 N CB 0.193 38.665 38.487 -0.024 0.000 1.093 77 N HN 0.218 nan 8.380 nan 0.000 0.515 78 I N 0.321 120.856 120.570 -0.057 0.000 2.377 78 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 78 I C -0.228 175.826 176.117 -0.105 0.000 0.987 78 I CA -0.702 60.540 61.300 -0.097 0.000 1.185 78 I CB 1.786 39.760 38.000 -0.044 0.000 1.341 78 I HN 0.008 nan 8.210 nan 0.000 0.455 79 E N 6.459 126.558 120.200 -0.167 0.000 2.246 79 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 79 E C -1.304 175.237 176.600 -0.099 0.000 0.880 79 E CA -0.708 55.623 56.400 -0.114 0.000 0.762 79 E CB 1.601 31.206 29.700 -0.158 0.000 1.180 79 E HN 0.386 nan 8.360 nan 0.000 0.416 80 I N 5.212 125.702 120.570 -0.133 0.000 2.385 80 I HA 0.362 4.532 4.170 -0.000 0.000 0.294 80 I C 0.145 176.055 176.117 -0.344 0.000 0.988 80 I CA -0.680 60.408 61.300 -0.352 0.000 1.265 80 I CB 0.934 38.549 38.000 -0.642 0.000 1.388 80 I HN 0.552 nan 8.210 nan 0.000 0.480 81 I N 4.920 125.267 120.570 -0.372 0.000 2.382 81 I HA 0.231 4.401 4.170 -0.000 0.000 0.285 81 I C -0.984 174.951 176.117 -0.304 0.000 1.007 81 I CA -0.502 60.667 61.300 -0.219 0.000 1.142 81 I CB 0.992 38.939 38.000 -0.088 0.000 1.289 81 I HN 0.473 nan 8.210 nan 0.000 0.453 82 W N 6.211 127.531 121.300 0.033 0.000 2.416 82 W HA 0.609 5.269 4.660 -0.000 0.000 0.318 82 W C 0.787 177.316 176.519 0.017 0.000 1.150 82 W CA 0.107 57.468 57.345 0.026 0.000 1.392 82 W CB 1.155 30.632 29.460 0.028 0.000 1.311 82 W HN 0.667 nan 8.180 nan 0.000 0.436 83 G N 2.028 110.943 108.800 0.192 0.000 2.323 83 G HA2 0.044 4.004 3.960 -0.000 0.000 0.291 83 G HA3 0.044 4.004 3.960 -0.000 0.000 0.291 83 G C -2.045 172.891 174.900 0.060 0.000 1.278 83 G CA -1.055 44.115 45.100 0.116 0.000 0.860 83 G HN 0.120 nan 8.290 nan 0.000 0.504 84 D N 0.611 121.033 120.400 0.038 0.000 2.295 84 D HA 0.541 5.180 4.640 -0.000 0.000 0.248 84 D C 1.470 177.767 176.300 -0.004 0.000 1.154 84 D CA 0.422 54.430 54.000 0.014 0.000 0.857 84 D CB 1.546 42.354 40.800 0.013 0.000 1.117 84 D HN 0.632 nan 8.370 nan 0.000 0.468 85 A N 4.587 127.394 122.820 -0.022 0.000 1.948 85 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 85 A C 2.258 179.831 177.584 -0.019 0.000 1.177 85 A CA 1.071 53.085 52.037 -0.037 0.000 0.636 85 A CB -0.446 18.518 19.000 -0.061 0.000 0.815 85 A HN 0.745 nan 8.150 nan 0.000 0.449 86 L N -1.853 119.363 121.223 -0.010 0.000 2.291 86 L HA -0.099 4.241 4.340 -0.000 0.000 0.214 86 L C 2.286 179.164 176.870 0.014 0.000 1.120 86 L CA 1.246 56.090 54.840 0.006 0.000 0.799 86 L CB -0.252 41.809 42.059 0.004 0.000 0.925 86 L HN 0.216 nan 8.230 nan 0.000 0.446 87 K N -0.567 119.839 120.400 0.010 0.000 2.284 87 K HA 0.093 4.413 4.320 -0.000 0.000 0.198 87 K C 0.388 176.997 176.600 0.015 0.000 1.048 87 K CA 0.082 56.378 56.287 0.014 0.000 0.987 87 K CB 0.183 32.692 32.500 0.016 0.000 0.800 87 K HN -0.073 nan 8.250 nan 0.000 0.486 88 V N 2.775 122.694 119.914 0.008 0.000 2.585 88 V HA -0.047 4.073 4.120 -0.000 0.000 0.296 88 V C 0.029 176.130 176.094 0.012 0.000 1.035 88 V CA -0.379 61.923 62.300 0.003 0.000 1.084 88 V CB 0.672 32.483 31.823 -0.019 0.000 0.953 88 V HN 0.191 nan 8.190 nan 0.000 0.483 89 D N 4.275 124.684 120.400 0.014 0.000 2.359 89 D HA 0.166 4.806 4.640 -0.000 0.000 0.250 89 D C 0.888 177.205 176.300 0.027 0.000 1.264 89 D CA 0.093 54.107 54.000 0.023 0.000 0.911 89 D CB 0.810 41.621 40.800 0.018 0.000 1.056 89 D HN 0.466 nan 8.370 nan 0.000 0.499 90 L N 3.161 124.421 121.223 0.061 0.000 2.395 90 L HA -0.039 4.301 4.340 -0.000 0.000 0.218 90 L C 1.838 178.773 176.870 0.108 0.000 1.130 90 L CA 0.154 55.069 54.840 0.126 0.000 0.826 90 L CB -0.269 41.922 42.059 0.221 0.000 0.941 90 L HN 0.343 nan 8.230 nan 0.000 0.451 91 N N 0.489 119.220 118.700 0.051 0.000 2.289 91 N HA -0.148 4.592 4.740 -0.000 0.000 0.184 91 N C 1.521 177.029 175.510 -0.002 0.000 1.016 91 N CA 1.025 54.083 53.050 0.013 0.000 0.872 91 N CB -0.051 38.443 38.487 0.011 0.000 0.973 91 N HN 0.321 nan 8.380 nan 0.000 0.433 92 K N 0.539 120.940 120.400 0.001 0.000 2.459 92 K HA 0.168 4.488 4.320 -0.000 0.000 0.193 92 K C 0.386 176.965 176.600 -0.036 0.000 1.030 92 K CA 0.091 56.372 56.287 -0.011 0.000 1.026 92 K CB 0.321 32.817 32.500 -0.007 0.000 0.809 92 K HN 0.206 nan 8.250 nan 0.000 0.504 93 L N 1.192 122.389 121.223 -0.044 0.000 2.334 93 L HA 0.311 4.651 4.340 -0.000 0.000 0.276 93 L C -0.411 176.452 176.870 -0.012 0.000 1.014 93 L CA -0.774 53.998 54.840 -0.113 0.000 0.815 93 L CB 1.601 43.518 42.059 -0.236 0.000 1.268 93 L HN -0.162 nan 8.230 nan 0.000 0.428 94 D N 3.600 124.014 120.400 0.024 0.000 2.441 94 D HA 0.472 5.112 4.640 -0.000 0.000 0.231 94 D C -0.799 175.611 176.300 0.183 0.000 1.073 94 D CA 0.108 54.121 54.000 0.023 0.000 0.850 94 D CB 1.469 42.290 40.800 0.035 0.000 1.062 94 D HN 0.240 nan 8.370 nan 0.000 0.524 95 F N 0.094 120.084 119.950 0.065 0.000 2.675 95 F HA 0.506 5.033 4.527 -0.000 0.000 0.324 95 F C 0.478 176.335 175.800 0.094 0.000 1.106 95 F CA -1.007 57.055 58.000 0.104 0.000 0.970 95 F CB 1.039 40.099 39.000 0.101 0.000 1.385 95 F HN -0.010 nan 8.300 nan 0.000 0.489 96 N N -0.788 118.089 118.700 0.295 0.000 2.129 96 N HA 0.212 4.952 4.740 -0.000 0.000 0.222 96 N C -0.891 174.810 175.510 0.319 0.000 1.303 96 N CA -0.199 52.969 53.050 0.196 0.000 0.897 96 N CB 0.670 39.224 38.487 0.110 0.000 1.093 96 N HN 0.667 nan 8.380 nan 0.000 0.501 97 K N 0.463 121.077 120.400 0.356 0.000 2.477 97 K HA 0.597 4.917 4.320 -0.000 0.000 0.255 97 K C -1.392 175.243 176.600 0.060 0.000 0.952 97 K CA -0.809 55.594 56.287 0.193 0.000 0.826 97 K CB 3.421 35.984 32.500 0.105 0.000 1.331 97 K HN -0.203 nan 8.250 nan 0.000 0.437 98 V N 2.003 121.818 119.914 -0.164 0.000 2.540 98 V HA 0.458 4.578 4.120 -0.000 0.000 0.302 98 V C -0.831 175.131 176.094 -0.219 0.000 1.035 98 V CA -0.867 61.258 62.300 -0.292 0.000 0.873 98 V CB 1.857 33.385 31.823 -0.493 0.000 0.992 98 V HN 0.472 nan 8.190 nan 0.000 0.428 99 V N 3.179 122.988 119.914 -0.175 0.000 2.577 99 V HA 0.966 5.086 4.120 -0.000 0.000 0.303 99 V C -0.138 175.874 176.094 -0.137 0.000 1.042 99 V CA -0.326 61.897 62.300 -0.128 0.000 0.872 99 V CB 1.653 33.426 31.823 -0.082 0.000 0.998 99 V HN 1.148 nan 8.190 nan 0.000 0.423 100 A N 3.507 126.247 122.820 -0.134 0.000 2.577 100 A HA 0.685 5.005 4.320 -0.000 0.000 0.297 100 A C -1.153 176.358 177.584 -0.121 0.000 1.060 100 A CA -0.662 51.292 52.037 -0.137 0.000 0.697 100 A CB 1.516 20.407 19.000 -0.182 0.000 1.281 100 A HN 0.762 nan 8.150 nan 0.000 0.402 101 N N 2.048 120.704 118.700 -0.074 0.000 2.469 101 N HA 0.439 5.179 4.740 -0.000 0.000 0.239 101 N C -0.638 174.811 175.510 -0.101 0.000 1.053 101 N CA -0.077 52.948 53.050 -0.042 0.000 0.937 101 N CB -0.144 38.382 38.487 0.065 0.000 1.163 101 N HN 0.572 nan 8.380 nan 0.000 0.509 102 L N 3.845 124.960 121.223 -0.181 0.000 2.439 102 L HA 0.362 4.702 4.340 -0.000 0.000 0.269 102 L C -1.668 175.108 176.870 -0.156 0.000 1.179 102 L CA -1.823 52.893 54.840 -0.207 0.000 0.828 102 L CB 0.412 42.274 42.059 -0.328 0.000 1.106 102 L HN 0.423 nan 8.230 nan 0.000 0.467 103 P HA -0.020 nan 4.420 nan 0.000 0.271 103 P C -0.083 177.114 177.300 -0.172 0.000 1.233 103 P CA -0.118 62.895 63.100 -0.146 0.000 0.764 103 P CB 0.215 31.818 31.700 -0.161 0.000 0.825 104 Y N 2.257 122.433 120.300 -0.207 0.000 2.333 104 Y HA -0.214 4.336 4.550 -0.000 0.000 0.290 104 Y C 2.330 178.109 175.900 -0.202 0.000 1.144 104 Y CA 1.750 59.720 58.100 -0.217 0.000 1.228 104 Y CB -1.533 36.809 38.460 -0.197 0.000 0.985 104 Y HN 0.301 nan 8.280 nan 0.000 0.542 105 Q N 2.600 121.839 119.800 -0.936 0.000 2.226 105 Q HA 0.014 4.354 4.340 -0.000 0.000 0.204 105 Q C 1.942 177.735 176.000 -0.345 0.000 0.975 105 Q CA 2.155 57.526 55.803 -0.720 0.000 0.866 105 Q CB -1.260 27.088 28.738 -0.650 0.000 0.915 105 Q HN 0.989 nan 8.270 nan 0.000 0.440 106 I N -3.696 116.712 120.570 -0.270 0.000 3.904 106 I HA 0.318 4.488 4.170 -0.000 0.000 0.333 106 I C 1.721 177.755 176.117 -0.138 0.000 1.361 106 I CA 0.229 61.433 61.300 -0.159 0.000 1.116 106 I CB 0.488 38.416 38.000 -0.120 0.000 1.028 106 I HN 0.031 nan 8.210 nan 0.000 0.398 107 S N 1.342 116.905 115.700 -0.228 0.000 2.378 107 S HA -0.283 4.187 4.470 -0.000 0.000 0.229 107 S C 2.110 176.647 174.600 -0.104 0.000 1.052 107 S CA 2.496 60.521 58.200 -0.292 0.000 1.084 107 S CB -0.330 62.364 63.200 -0.844 0.000 0.950 107 S HN 0.731 nan 8.310 nan 0.000 0.440 108 S N 0.921 116.614 115.700 -0.011 0.000 2.348 108 S HA 0.021 4.491 4.470 -0.000 0.000 0.219 108 S C -0.807 173.991 174.600 0.331 0.000 1.033 108 S CA 0.965 59.362 58.200 0.329 0.000 0.974 108 S CB -0.940 62.523 63.200 0.438 0.000 0.868 108 S HN 0.401 nan 8.310 nan 0.000 0.459 109 P HA 0.017 nan 4.420 nan 0.000 0.223 109 P C 1.480 178.891 177.300 0.185 0.000 1.151 109 P CA 0.580 63.822 63.100 0.236 0.000 0.787 109 P CB -0.134 31.639 31.700 0.121 0.000 0.788 110 I N 0.040 120.672 120.570 0.102 0.000 2.500 110 I HA -0.092 4.078 4.170 -0.000 0.000 0.252 110 I C 1.672 177.833 176.117 0.073 0.000 1.142 110 I CA 1.346 62.682 61.300 0.060 0.000 1.451 110 I CB -1.117 36.875 38.000 -0.013 0.000 1.093 110 I HN -0.043 nan 8.210 nan 0.000 0.430 111 T N 1.217 115.799 114.554 0.047 0.000 2.674 111 T HA -0.167 4.183 4.350 -0.000 0.000 0.265 111 T C 1.687 176.348 174.700 -0.065 0.000 1.039 111 T CA 1.619 63.696 62.100 -0.039 0.000 1.150 111 T CB -0.406 68.348 68.868 -0.190 0.000 0.864 111 T HN 0.162 nan 8.240 nan 0.000 0.427 112 F N 1.460 121.514 119.950 0.173 0.000 2.259 112 F HA 0.144 4.671 4.527 0.000 0.000 0.298 112 F C 2.349 178.226 175.800 0.129 0.000 1.088 112 F CA 0.535 58.617 58.000 0.137 0.000 1.358 112 F CB -0.400 38.661 39.000 0.102 0.000 1.040 112 F HN 0.047 nan 8.300 nan 0.000 0.505 113 K N 0.974 121.540 120.400 0.276 0.000 2.026 113 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 113 K C 1.994 178.723 176.600 0.216 0.000 1.048 113 K CA 1.401 57.807 56.287 0.199 0.000 0.929 113 K CB -0.350 32.237 32.500 0.145 0.000 0.713 113 K HN 0.281 nan 8.250 nan 0.000 0.439 114 L N 0.791 122.163 121.223 0.248 0.000 2.056 114 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 114 L C 2.434 179.613 176.870 0.515 0.000 1.078 114 L CA 0.992 56.070 54.840 0.395 0.000 0.749 114 L CB -0.310 41.948 42.059 0.331 0.000 0.901 114 L HN 0.228 nan 8.230 nan 0.000 0.433 115 I N -0.226 120.564 120.570 0.367 0.000 2.226 115 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 115 I C 2.700 178.842 176.117 0.043 0.000 1.100 115 I CA 1.287 62.642 61.300 0.092 0.000 1.374 115 I CB -0.322 37.739 38.000 0.101 0.000 1.057 115 I HN 0.269 nan 8.210 nan 0.000 0.413 116 K N 1.078 121.555 120.400 0.129 0.000 2.032 116 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 116 K C 2.342 178.975 176.600 0.056 0.000 1.048 116 K CA 1.787 58.128 56.287 0.090 0.000 0.927 116 K CB -0.067 32.502 32.500 0.115 0.000 0.712 116 K HN 0.019 nan 8.250 nan 0.000 0.441 117 R N 0.056 120.617 120.500 0.102 0.000 2.096 117 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 117 R C 0.052 176.353 176.300 0.002 0.000 1.127 117 R CA 1.551 57.698 56.100 0.078 0.000 0.968 117 R CB -0.531 29.878 30.300 0.181 0.000 0.861 117 R HN 0.394 nan 8.270 nan 0.000 0.440 118 G N -1.261 107.537 108.800 -0.004 0.000 2.719 118 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 118 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 118 G C -0.655 174.195 174.900 -0.082 0.000 1.201 118 G CA -0.351 44.632 45.100 -0.196 0.000 0.768 118 G HN 0.607 nan 8.290 nan 0.000 0.629 119 F N -1.044 118.916 119.950 0.017 0.000 2.719 119 F HA 0.706 5.233 4.527 -0.000 0.000 0.309 119 F C 0.241 176.067 175.800 0.043 0.000 1.138 119 F CA -1.015 57.011 58.000 0.043 0.000 0.943 119 F CB 0.324 39.446 39.000 0.203 0.000 1.304 119 F HN 0.312 nan 8.300 nan 0.000 0.445 120 D N 0.601 121.169 120.400 0.279 0.000 2.097 120 D HA 0.044 4.684 4.640 -0.000 0.000 0.195 120 D C -0.065 176.400 176.300 0.274 0.000 0.989 120 D CA 2.220 56.330 54.000 0.184 0.000 0.827 120 D CB 0.157 41.042 40.800 0.141 0.000 0.966 120 D HN 0.412 nan 8.370 nan 0.000 0.456 121 L N -1.307 120.174 121.223 0.430 0.000 2.549 121 L HA 0.590 4.930 4.340 -0.000 0.000 0.259 121 L C -2.002 174.994 176.870 0.209 0.000 0.934 121 L CA -0.840 54.206 54.840 0.344 0.000 0.865 121 L CB 1.788 43.950 42.059 0.172 0.000 1.352 121 L HN -0.095 nan 8.230 nan 0.000 0.410 122 A N 3.751 126.632 122.820 0.102 0.000 2.365 122 A HA 0.865 5.185 4.320 -0.000 0.000 0.318 122 A C -1.523 176.045 177.584 -0.027 0.000 1.091 122 A CA -0.554 51.369 52.037 -0.190 0.000 0.763 122 A CB 1.915 20.582 19.000 -0.556 0.000 1.248 122 A HN 0.599 nan 8.150 nan 0.000 0.442 123 V N 3.851 123.730 119.914 -0.058 0.000 2.325 123 V HA 0.396 4.516 4.120 -0.000 0.000 0.280 123 V C -0.623 175.442 176.094 -0.049 0.000 1.016 123 V CA -0.038 62.259 62.300 -0.005 0.000 0.818 123 V CB 0.559 32.389 31.823 0.012 0.000 1.019 123 V HN 0.736 nan 8.190 nan 0.000 0.434 124 L N 4.517 125.719 121.223 -0.035 0.000 2.362 124 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 124 L C -0.368 176.394 176.870 -0.180 0.000 1.002 124 L CA -0.783 53.946 54.840 -0.186 0.000 0.818 124 L CB 2.274 44.126 42.059 -0.345 0.000 1.298 124 L HN 0.542 nan 8.230 nan 0.000 0.420 125 M N 2.774 122.240 119.600 -0.223 0.000 2.120 125 M HA 0.403 4.883 4.480 -0.000 0.000 0.354 125 M C -1.427 174.719 176.300 -0.257 0.000 1.287 125 M CA 0.285 55.526 55.300 -0.097 0.000 1.103 125 M CB 0.275 32.887 32.600 0.021 0.000 1.623 125 M HN 0.267 nan 8.290 nan 0.000 0.471 126 Y N 1.658 122.000 120.300 0.071 0.000 2.598 126 Y HA 0.448 4.998 4.550 -0.000 0.000 0.340 126 Y C 0.040 175.982 175.900 0.071 0.000 1.038 126 Y CA -0.937 57.191 58.100 0.047 0.000 1.100 126 Y CB 1.289 39.830 38.460 0.135 0.000 1.281 126 Y HN 0.507 nan 8.280 nan 0.000 0.488 127 Q N 0.618 120.542 119.800 0.207 0.000 2.361 127 Q HA -0.085 4.255 4.340 -0.000 0.000 0.276 127 Q C 0.322 176.481 176.000 0.265 0.000 1.022 127 Q CA 0.133 56.023 55.803 0.145 0.000 0.898 127 Q CB 0.473 29.230 28.738 0.033 0.000 1.246 127 Q HN 0.773 nan 8.270 nan 0.000 0.410 128 Y N 2.677 123.051 120.300 0.124 0.000 2.151 128 Y HA -0.343 4.207 4.550 0.000 0.000 0.284 128 Y C 2.321 178.284 175.900 0.105 0.000 1.166 128 Y CA 2.535 60.711 58.100 0.127 0.000 1.163 128 Y CB -0.398 38.135 38.460 0.122 0.000 0.974 128 Y HN 0.875 nan 8.280 nan 0.000 0.511 129 E N -0.266 119.958 120.200 0.041 0.000 2.077 129 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 129 E C 2.115 178.687 176.600 -0.047 0.000 0.989 129 E CA 1.518 57.884 56.400 -0.056 0.000 0.800 129 E CB -1.605 28.117 29.700 0.037 0.000 0.746 129 E HN 0.619 nan 8.360 nan 0.000 0.452 130 F N 0.963 120.862 119.950 -0.085 0.000 2.171 130 F HA 0.084 4.611 4.527 -0.000 0.000 0.300 130 F C 2.669 178.339 175.800 -0.217 0.000 1.090 130 F CA 1.576 59.509 58.000 -0.112 0.000 1.293 130 F CB -0.227 38.753 39.000 -0.033 0.000 1.013 130 F HN 0.289 nan 8.300 nan 0.000 0.486 131 A N -0.153 122.657 122.820 -0.017 0.000 1.898 131 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 131 A C 2.176 179.631 177.584 -0.216 0.000 1.181 131 A CA 1.582 53.542 52.037 -0.129 0.000 0.620 131 A CB -0.603 18.426 19.000 0.049 0.000 0.819 131 A HN 0.383 nan 8.150 nan 0.000 0.442 132 K N -0.360 119.858 120.400 -0.303 0.000 2.074 132 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 132 K C 2.246 178.718 176.600 -0.213 0.000 1.048 132 K CA 1.875 57.984 56.287 -0.296 0.000 0.926 132 K CB -0.172 32.094 32.500 -0.390 0.000 0.713 132 K HN 0.448 nan 8.250 nan 0.000 0.444 133 R N -0.031 120.310 120.500 -0.265 0.000 2.090 133 R HA 0.020 4.360 4.340 -0.000 0.000 0.228 133 R C 2.315 178.431 176.300 -0.307 0.000 1.110 133 R CA 1.265 57.196 56.100 -0.281 0.000 0.973 133 R CB -0.180 29.901 30.300 -0.364 0.000 0.869 133 R HN 0.175 nan 8.270 nan 0.000 0.440 134 M N 0.454 119.826 119.600 -0.381 0.000 2.108 134 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 134 M C 2.085 178.295 176.300 -0.149 0.000 1.066 134 M CA 1.591 56.703 55.300 -0.312 0.000 1.107 134 M CB -0.076 32.307 32.600 -0.361 0.000 1.356 134 M HN 0.168 nan 8.290 nan 0.000 0.406 135 V N -2.873 116.976 119.914 -0.107 0.000 3.621 135 V HA 0.435 4.555 4.120 -0.000 0.000 0.285 135 V C 0.916 177.020 176.094 0.017 0.000 1.346 135 V CA -0.329 61.956 62.300 -0.025 0.000 1.104 135 V CB -1.336 30.480 31.823 -0.011 0.000 0.913 135 V HN 0.202 nan 8.190 nan 0.000 0.432 136 A N 1.533 124.362 122.820 0.015 0.000 2.531 136 A HA 0.279 4.599 4.320 -0.000 0.000 0.236 136 A C 0.437 178.134 177.584 0.188 0.000 1.062 136 A CA 0.279 52.369 52.037 0.088 0.000 0.760 136 A CB 0.067 19.130 19.000 0.105 0.000 0.995 136 A HN 0.686 nan 8.150 nan 0.000 0.501 137 K N 2.053 122.514 120.400 0.102 0.000 2.098 137 K HA 0.195 4.515 4.320 -0.000 0.000 0.261 137 K C 0.423 176.870 176.600 -0.255 0.000 0.987 137 K CA -0.561 55.725 56.287 -0.002 0.000 0.916 137 K CB 0.586 33.074 32.500 -0.020 0.000 1.039 137 K HN 0.864 nan 8.250 nan 0.000 0.455 138 E N 2.024 121.828 120.200 -0.660 0.000 2.436 138 E HA 0.005 4.355 4.350 -0.000 0.000 0.262 138 E C 0.504 176.801 176.600 -0.505 0.000 1.063 138 E CA 0.878 56.529 56.400 -1.248 0.000 0.944 138 E CB 0.258 29.431 29.700 -0.878 0.000 0.950 138 E HN 0.855 nan 8.360 nan 0.000 0.444 139 G N 2.227 110.825 108.800 -0.336 0.000 2.148 139 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 139 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 139 G C 0.318 175.357 174.900 0.230 0.000 0.981 139 G CA 0.831 45.889 45.100 -0.071 0.000 0.670 139 G HN 1.103 nan 8.290 nan 0.000 0.528 140 T N -3.074 111.609 114.554 0.215 0.000 2.950 140 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 140 T C 1.155 175.968 174.700 0.187 0.000 1.035 140 T CA 0.257 62.463 62.100 0.176 0.000 1.028 140 T CB 2.125 71.049 68.868 0.093 0.000 1.109 140 T HN 0.242 nan 8.240 nan 0.000 0.514 141 K N 0.471 120.921 120.400 0.083 0.000 2.074 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 141 K C 1.248 177.859 176.600 0.018 0.000 1.048 141 K CA 1.945 58.241 56.287 0.014 0.000 0.926 141 K CB -0.639 31.856 32.500 -0.008 0.000 0.713 141 K HN 0.645 nan 8.250 nan 0.000 0.444 142 D N -0.942 119.479 120.400 0.034 0.000 2.340 142 D HA -0.070 4.570 4.640 -0.000 0.000 0.220 142 D C -0.426 175.884 176.300 0.018 0.000 1.039 142 D CA 0.112 54.105 54.000 -0.012 0.000 0.866 142 D CB -0.120 40.646 40.800 -0.057 0.000 0.913 142 D HN 0.207 nan 8.370 nan 0.000 0.523 143 Y N 1.447 121.734 120.300 -0.021 0.000 2.436 143 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 143 Y C 0.789 176.660 175.900 -0.050 0.000 1.049 143 Y CA 0.276 58.372 58.100 -0.006 0.000 1.294 143 Y CB 0.568 39.105 38.460 0.129 0.000 1.179 143 Y HN -0.058 nan 8.280 nan 0.000 0.520 144 G N 5.114 113.505 108.800 -0.682 0.000 2.753 144 G HA2 0.132 4.092 3.960 -0.000 0.000 0.303 144 G HA3 0.132 4.092 3.960 -0.000 0.000 0.303 144 G C -0.138 173.807 174.900 -1.592 0.000 1.242 144 G CA -0.593 43.921 45.100 -0.976 0.000 0.810 144 G HN 0.558 nan 8.290 nan 0.000 0.515 145 R N -0.951 118.717 120.500 -1.388 0.000 2.081 145 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 145 R C 2.519 178.493 176.300 -0.544 0.000 1.131 145 R CA 1.834 57.335 56.100 -0.999 0.000 0.960 145 R CB -0.438 29.585 30.300 -0.462 0.000 0.856 145 R HN 0.336 nan 8.270 nan 0.000 0.436 146 L N 0.772 121.746 121.223 -0.414 0.000 2.042 146 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 146 L C 1.910 178.635 176.870 -0.242 0.000 1.076 146 L CA 2.049 56.748 54.840 -0.236 0.000 0.749 146 L CB -0.594 41.261 42.059 -0.340 0.000 0.893 146 L HN 0.154 nan 8.230 nan 0.000 0.432 147 S N -0.974 114.498 115.700 -0.380 0.000 2.353 147 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 147 S C 1.943 176.437 174.600 -0.177 0.000 1.035 147 S CA 1.617 59.646 58.200 -0.285 0.000 1.025 147 S CB -0.702 62.270 63.200 -0.380 0.000 0.902 147 S HN 0.374 nan 8.310 nan 0.000 0.440 148 V N 2.285 122.021 119.914 -0.295 0.000 2.323 148 V HA -0.121 3.999 4.120 -0.000 0.000 0.244 148 V C 2.744 178.889 176.094 0.085 0.000 1.041 148 V CA 1.470 63.726 62.300 -0.073 0.000 1.025 148 V CB -1.441 30.329 31.823 -0.088 0.000 0.656 148 V HN 0.537 nan 8.190 nan 0.000 0.451 149 A N -0.224 122.619 122.820 0.039 0.000 1.958 149 A HA -0.196 4.124 4.320 -0.000 0.000 0.221 149 A C 2.363 180.146 177.584 0.332 0.000 1.178 149 A CA 2.508 54.665 52.037 0.199 0.000 0.642 149 A CB -0.613 18.452 19.000 0.109 0.000 0.816 149 A HN 0.367 nan 8.150 nan 0.000 0.453 150 V N -1.128 118.919 119.914 0.221 0.000 2.374 150 V HA -0.172 3.947 4.120 -0.000 0.000 0.241 150 V C 2.454 178.626 176.094 0.130 0.000 1.034 150 V CA 1.744 64.134 62.300 0.151 0.000 1.037 150 V CB -0.749 31.076 31.823 0.003 0.000 0.682 150 V HN 0.606 nan 8.190 nan 0.000 0.463 151 Q N 0.657 120.528 119.800 0.118 0.000 2.291 151 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 151 Q C 2.284 178.423 176.000 0.231 0.000 0.976 151 Q CA 1.681 57.576 55.803 0.154 0.000 0.875 151 Q CB -0.212 28.621 28.738 0.157 0.000 0.927 151 Q HN 0.790 nan 8.270 nan 0.000 0.450 152 S N -0.137 115.696 115.700 0.221 0.000 2.453 152 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 152 S C 1.630 176.354 174.600 0.205 0.000 1.005 152 S CA 0.458 58.795 58.200 0.229 0.000 0.949 152 S CB 0.125 63.385 63.200 0.101 0.000 0.774 152 S HN 0.289 nan 8.310 nan 0.000 0.510 153 R N 0.485 121.076 120.500 0.152 0.000 2.316 153 R HA 0.562 4.902 4.340 -0.000 0.000 0.201 153 R C 0.338 176.668 176.300 0.049 0.000 0.888 153 R CA 0.611 56.763 56.100 0.086 0.000 1.041 153 R CB 0.748 31.109 30.300 0.102 0.000 1.115 153 R HN 0.429 nan 8.270 nan 0.000 0.559 154 A N 0.621 123.486 122.820 0.075 0.000 2.587 154 A HA 0.431 4.751 4.320 -0.000 0.000 0.293 154 A C -1.749 175.879 177.584 0.072 0.000 1.087 154 A CA -0.866 51.202 52.037 0.052 0.000 0.692 154 A CB 1.495 20.531 19.000 0.059 0.000 1.291 154 A HN -0.078 nan 8.150 nan 0.000 0.407 155 D N 1.272 121.709 120.400 0.061 0.000 2.225 155 D HA 0.479 5.119 4.640 -0.000 0.000 0.248 155 D C -0.194 176.155 176.300 0.082 0.000 1.096 155 D CA 0.336 54.376 54.000 0.067 0.000 0.863 155 D CB 1.614 42.444 40.800 0.050 0.000 1.156 155 D HN 0.667 nan 8.370 nan 0.000 0.450 156 V N -0.214 119.746 119.914 0.077 0.000 2.789 156 V HA 0.816 4.935 4.120 -0.000 0.000 0.311 156 V C -0.586 175.550 176.094 0.070 0.000 1.073 156 V CA -1.013 61.334 62.300 0.078 0.000 0.921 156 V CB 2.123 33.979 31.823 0.055 0.000 1.009 156 V HN 0.623 nan 8.190 nan 0.000 0.426 157 E N 3.186 123.435 120.200 0.081 0.000 2.372 157 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 157 E C -1.565 175.094 176.600 0.099 0.000 0.946 157 E CA -1.056 55.391 56.400 0.078 0.000 0.769 157 E CB 2.568 32.313 29.700 0.074 0.000 1.230 157 E HN 0.639 nan 8.360 nan 0.000 0.442 158 I N 3.478 124.109 120.570 0.102 0.000 2.363 158 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 158 I C 1.359 177.557 176.117 0.135 0.000 1.075 158 I CA -0.436 60.947 61.300 0.139 0.000 1.333 158 I CB 1.197 39.293 38.000 0.161 0.000 1.415 158 I HN 0.645 nan 8.210 nan 0.000 0.502 159 V N 3.796 123.793 119.914 0.139 0.000 2.951 159 V HA 0.372 4.492 4.120 -0.000 0.000 0.255 159 V C 0.784 176.963 176.094 0.141 0.000 1.088 159 V CA 0.827 63.200 62.300 0.122 0.000 1.109 159 V CB -0.299 31.588 31.823 0.107 0.000 0.724 159 V HN 0.725 nan 8.190 nan 0.000 0.471 160 A N -0.329 122.600 122.820 0.182 0.000 2.577 160 A HA 0.617 4.937 4.320 -0.000 0.000 0.297 160 A C -0.765 176.960 177.584 0.235 0.000 1.060 160 A CA -0.747 51.422 52.037 0.221 0.000 0.697 160 A CB 1.390 20.563 19.000 0.289 0.000 1.281 160 A HN 0.279 nan 8.150 nan 0.000 0.402 161 K N 1.147 121.674 120.400 0.211 0.000 2.143 161 K HA 0.664 4.984 4.320 -0.000 0.000 0.272 161 K C -1.265 175.402 176.600 0.112 0.000 1.001 161 K CA -0.331 56.039 56.287 0.139 0.000 0.915 161 K CB 1.184 33.672 32.500 -0.019 0.000 1.047 161 K HN 0.475 nan 8.250 nan 0.000 0.458 162 V N 6.625 126.534 119.914 -0.009 0.000 2.443 162 V HA 0.353 4.473 4.120 -0.000 0.000 0.293 162 V C -2.237 173.662 176.094 -0.325 0.000 1.021 162 V CA -1.906 60.130 62.300 -0.440 0.000 0.848 162 V CB 1.326 32.859 31.823 -0.483 0.000 0.998 162 V HN 0.857 nan 8.190 nan 0.000 0.424 163 P HA 0.317 nan 4.420 nan 0.000 0.276 163 P C -2.409 174.606 177.300 -0.475 0.000 1.252 163 P CA -1.973 60.654 63.100 -0.788 0.000 0.802 163 P CB 0.771 32.216 31.700 -0.426 0.000 1.035 164 P HA -0.168 nan 4.420 nan 0.000 0.218 164 P C 1.463 178.752 177.300 -0.018 0.000 1.146 164 P CA 1.776 64.799 63.100 -0.128 0.000 0.813 164 P CB -0.454 31.132 31.700 -0.189 0.000 0.778 165 S N -1.318 114.319 115.700 -0.106 0.000 2.555 165 S HA 0.049 4.519 4.470 -0.000 0.000 0.230 165 S C 1.810 176.372 174.600 -0.063 0.000 0.978 165 S CA 0.713 58.888 58.200 -0.041 0.000 0.934 165 S CB -0.938 62.245 63.200 -0.028 0.000 0.766 165 S HN 0.116 nan 8.310 nan 0.000 0.533 166 A N 0.106 122.797 122.820 -0.215 0.000 2.208 166 A HA 0.497 4.817 4.320 -0.000 0.000 0.209 166 A C 0.230 177.463 177.584 -0.586 0.000 1.161 166 A CA -0.034 51.745 52.037 -0.430 0.000 0.782 166 A CB -0.289 18.227 19.000 -0.808 0.000 0.816 166 A HN 0.489 nan 8.150 nan 0.000 0.477 167 F N -2.929 117.003 119.950 -0.031 0.000 2.579 167 F HA 0.625 5.152 4.527 -0.000 0.000 0.324 167 F C -0.488 175.384 175.800 0.121 0.000 1.058 167 F CA -1.177 56.838 58.000 0.024 0.000 0.944 167 F CB 1.275 40.242 39.000 -0.055 0.000 1.245 167 F HN 0.060 nan 8.300 nan 0.000 0.477 168 Y N 2.005 122.460 120.300 0.258 0.000 2.457 168 Y HA 0.384 4.934 4.550 -0.000 0.000 0.343 168 Y C -2.207 173.840 175.900 0.245 0.000 0.994 168 Y CA -2.397 55.819 58.100 0.195 0.000 1.031 168 Y CB 2.448 40.998 38.460 0.150 0.000 1.246 168 Y HN 0.246 nan 8.280 nan 0.000 0.449 169 P HA -0.205 nan 4.420 nan 0.000 0.221 169 P C -1.189 175.839 177.300 -0.454 0.000 1.141 169 P CA 1.722 64.310 63.100 -0.854 0.000 0.794 169 P CB 0.012 31.453 31.700 -0.431 0.000 0.764 170 K N -1.754 118.550 120.400 -0.160 0.000 4.846 170 K HA -0.053 4.266 4.320 -0.000 0.000 0.925 170 K C -2.837 173.687 176.600 -0.127 0.000 1.867 170 K CA -0.313 55.944 56.287 -0.051 0.000 1.424 170 K CB -0.898 31.587 32.500 -0.026 0.000 2.897 170 K HN -0.025 nan 8.250 nan 0.000 0.179 171 P HA 0.059 nan 4.420 nan 0.000 0.273 171 P C -0.165 177.033 177.300 -0.170 0.000 1.250 171 P CA -0.223 62.734 63.100 -0.238 0.000 0.793 171 P CB 0.547 32.022 31.700 -0.375 0.000 1.011 172 K N -0.526 119.775 120.400 -0.164 0.000 2.305 172 K HA 0.095 4.415 4.320 -0.000 0.000 0.199 172 K C 0.810 177.367 176.600 -0.072 0.000 1.047 172 K CA 0.567 56.792 56.287 -0.104 0.000 0.976 172 K CB -0.058 32.387 32.500 -0.092 0.000 0.765 172 K HN 0.386 nan 8.250 nan 0.000 0.474 173 V N -2.576 117.278 119.914 -0.100 0.000 3.046 173 V HA 0.379 4.499 4.120 -0.000 0.000 0.316 173 V C -0.311 175.781 176.094 -0.004 0.000 1.104 173 V CA -1.419 60.880 62.300 -0.003 0.000 1.006 173 V CB 0.782 32.601 31.823 -0.007 0.000 1.058 173 V HN -0.038 nan 8.190 nan 0.000 0.440 174 Y N 0.969 121.244 120.300 -0.041 0.000 2.457 174 Y HA 0.453 5.003 4.550 -0.000 0.000 0.341 174 Y C 1.288 177.204 175.900 0.025 0.000 1.240 174 Y CA 0.868 58.940 58.100 -0.047 0.000 1.437 174 Y CB 1.117 39.473 38.460 -0.173 0.000 1.328 174 Y HN 0.850 nan 8.280 nan 0.000 0.588 175 S N 0.287 116.089 115.700 0.170 0.000 2.786 175 S HA 0.895 5.365 4.470 -0.000 0.000 0.307 175 S C -1.012 173.753 174.600 0.276 0.000 1.121 175 S CA -0.676 57.646 58.200 0.203 0.000 0.975 175 S CB 1.704 65.001 63.200 0.162 0.000 1.220 175 S HN 0.726 nan 8.310 nan 0.000 0.550 176 A N 0.721 123.719 122.820 0.296 0.000 2.520 176 A HA 0.702 5.022 4.320 -0.000 0.000 0.298 176 A C -1.259 176.483 177.584 0.263 0.000 1.051 176 A CA -0.659 51.565 52.037 0.312 0.000 0.690 176 A CB 0.635 19.894 19.000 0.432 0.000 1.281 176 A HN 0.677 nan 8.150 nan 0.000 0.402 177 I N 2.044 122.749 120.570 0.224 0.000 2.325 177 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 177 I C -0.544 175.701 176.117 0.212 0.000 1.019 177 I CA -0.541 60.876 61.300 0.195 0.000 1.302 177 I CB 1.353 39.456 38.000 0.171 0.000 1.401 177 I HN 0.289 nan 8.210 nan 0.000 0.485 178 V N 7.064 127.123 119.914 0.241 0.000 2.495 178 V HA 0.319 4.439 4.120 -0.000 0.000 0.298 178 V C 0.054 176.264 176.094 0.193 0.000 1.031 178 V CA -0.833 61.614 62.300 0.246 0.000 0.871 178 V CB 1.956 33.997 31.823 0.363 0.000 0.988 178 V HN 0.609 nan 8.190 nan 0.000 0.432 179 K N 5.145 125.636 120.400 0.152 0.000 2.213 179 K HA 0.640 4.960 4.320 -0.000 0.000 0.270 179 K C -1.244 175.446 176.600 0.151 0.000 1.002 179 K CA -0.468 55.899 56.287 0.133 0.000 0.868 179 K CB 0.971 33.536 32.500 0.108 0.000 1.093 179 K HN 0.605 nan 8.250 nan 0.000 0.454 180 I N 4.091 124.773 120.570 0.187 0.000 2.389 180 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 180 I C -0.352 175.940 176.117 0.292 0.000 0.999 180 I CA -0.694 60.754 61.300 0.246 0.000 1.129 180 I CB 1.784 39.993 38.000 0.348 0.000 1.288 180 I HN 0.406 nan 8.210 nan 0.000 0.444 181 K N 8.115 128.628 120.400 0.187 0.000 2.579 181 K HA 0.450 4.770 4.320 -0.000 0.000 0.225 181 K C -2.669 173.958 176.600 0.044 0.000 0.992 181 K CA -1.705 54.662 56.287 0.134 0.000 1.018 181 K CB 1.390 33.946 32.500 0.093 0.000 1.249 181 K HN 0.160 nan 8.250 nan 0.000 0.489 182 P HA -0.014 nan 4.420 nan 0.000 0.265 182 P C -0.919 176.332 177.300 -0.082 0.000 1.193 182 P CA 0.048 63.065 63.100 -0.138 0.000 0.765 182 P CB 0.446 31.926 31.700 -0.366 0.000 0.823 183 N N 2.670 121.335 118.700 -0.058 0.000 2.733 183 N HA 0.073 4.813 4.740 -0.000 0.000 0.271 183 N C 0.710 176.186 175.510 -0.057 0.000 1.720 183 N CA -0.361 52.656 53.050 -0.056 0.000 0.803 183 N CB 0.111 38.566 38.487 -0.053 0.000 1.208 183 N HN -0.020 nan 8.380 nan 0.000 0.498 184 K N 0.150 120.513 120.400 -0.061 0.000 2.442 184 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 184 K C 1.302 177.874 176.600 -0.046 0.000 1.045 184 K CA 1.586 57.842 56.287 -0.052 0.000 0.937 184 K CB -0.235 32.230 32.500 -0.059 0.000 0.757 184 K HN 0.435 nan 8.250 nan 0.000 0.474 185 G N -0.186 108.581 108.800 -0.055 0.000 3.159 185 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.232 185 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.232 185 G C 0.864 175.707 174.900 -0.095 0.000 1.116 185 G CA -0.026 45.043 45.100 -0.052 0.000 0.767 185 G HN 0.463 nan 8.290 nan 0.000 0.547 186 K N -0.703 119.596 120.400 -0.168 0.000 2.217 186 K HA 0.074 4.393 4.320 -0.000 0.000 0.202 186 K C -0.345 175.903 176.600 -0.586 0.000 1.051 186 K CA 0.486 56.548 56.287 -0.375 0.000 0.952 186 K CB -0.071 32.150 32.500 -0.466 0.000 0.736 186 K HN 0.240 nan 8.250 nan 0.000 0.453 187 Y N 0.657 120.940 120.300 -0.028 0.000 2.391 187 Y HA 0.248 4.798 4.550 -0.000 0.000 0.341 187 Y C -0.777 175.100 175.900 -0.039 0.000 0.965 187 Y CA -1.906 56.172 58.100 -0.036 0.000 1.067 187 Y CB 1.314 39.719 38.460 -0.092 0.000 1.199 187 Y HN 0.040 nan 8.280 nan 0.000 0.450 188 H N 3.968 123.088 119.070 0.083 0.000 2.848 188 H HA 0.414 4.970 4.556 -0.000 0.000 0.317 188 H C -0.972 174.341 175.328 -0.025 0.000 1.046 188 H CA 0.086 56.144 56.048 0.016 0.000 1.470 188 H CB 0.413 30.186 29.762 0.017 0.000 1.483 188 H HN 0.462 nan 8.280 nan 0.000 0.548 189 I N 5.713 125.919 120.570 -0.606 0.000 2.410 189 I HA 0.070 4.240 4.170 -0.000 0.000 0.286 189 I C 0.982 176.729 176.117 -0.616 0.000 1.009 189 I CA -0.655 60.339 61.300 -0.510 0.000 1.111 189 I CB 1.694 39.427 38.000 -0.444 0.000 1.262 189 I HN 0.772 nan 8.210 nan 0.000 0.443 190 E N 3.489 123.430 120.200 -0.432 0.000 2.070 190 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 190 E C 0.599 176.935 176.600 -0.440 0.000 1.004 190 E CA 1.435 57.647 56.400 -0.313 0.000 0.805 190 E CB 0.207 29.827 29.700 -0.133 0.000 0.744 190 E HN 0.588 nan 8.360 nan 0.000 0.451 191 N N -0.375 118.006 118.700 -0.532 0.000 2.572 191 N HA -0.018 4.722 4.740 -0.000 0.000 0.287 191 N C 0.072 175.487 175.510 -0.159 0.000 1.136 191 N CA 0.026 52.813 53.050 -0.439 0.000 0.900 191 N CB 1.663 39.644 38.487 -0.844 0.000 1.484 191 N HN -0.091 nan 8.380 nan 0.000 0.526 192 E N 2.707 122.854 120.200 -0.089 0.000 2.110 192 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 192 E C 0.702 177.369 176.600 0.112 0.000 0.988 192 E CA 1.340 57.749 56.400 0.014 0.000 0.804 192 E CB 0.252 29.943 29.700 -0.015 0.000 0.745 192 E HN 0.527 nan 8.360 nan 0.000 0.458 193 N N -0.087 118.655 118.700 0.070 0.000 2.216 193 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 193 N C 1.670 177.259 175.510 0.131 0.000 1.017 193 N CA 0.884 53.985 53.050 0.085 0.000 0.861 193 N CB -0.359 38.167 38.487 0.065 0.000 0.986 193 N HN 0.215 nan 8.380 nan 0.000 0.428 194 F N 1.191 121.149 119.950 0.014 0.000 2.186 194 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 194 F C 2.149 178.041 175.800 0.152 0.000 1.090 194 F CA 0.752 58.798 58.000 0.077 0.000 1.307 194 F CB -0.336 38.675 39.000 0.018 0.000 1.019 194 F HN -0.120 nan 8.300 nan 0.000 0.489 195 F N 1.391 121.371 119.950 0.051 0.000 2.102 195 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 195 F C 2.181 177.982 175.800 0.002 0.000 1.105 195 F CA 2.112 60.113 58.000 0.002 0.000 1.239 195 F CB -0.759 38.233 39.000 -0.014 0.000 0.991 195 F HN -0.087 nan 8.300 nan 0.000 0.474 196 D N 0.377 120.787 120.400 0.018 0.000 2.117 196 D HA -0.176 4.464 4.640 -0.000 0.000 0.197 196 D C 1.895 178.105 176.300 -0.150 0.000 0.987 196 D CA 1.616 55.557 54.000 -0.099 0.000 0.829 196 D CB -0.537 40.248 40.800 -0.025 0.000 0.961 196 D HN 0.341 nan 8.370 nan 0.000 0.460 197 D N -0.204 120.120 120.400 -0.126 0.000 2.097 197 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 197 D C 1.898 178.086 176.300 -0.187 0.000 0.984 197 D CA 0.356 54.269 54.000 -0.144 0.000 0.826 197 D CB -0.608 40.113 40.800 -0.132 0.000 0.973 197 D HN 0.174 nan 8.370 nan 0.000 0.460 198 F N 1.427 121.107 119.950 -0.449 0.000 2.065 198 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 198 F C 2.278 177.908 175.800 -0.283 0.000 1.112 198 F CA 1.330 59.091 58.000 -0.399 0.000 1.212 198 F CB -0.285 38.443 39.000 -0.453 0.000 0.975 198 F HN -0.106 nan 8.300 nan 0.000 0.476 199 L N -0.277 120.856 121.223 -0.150 0.000 2.079 199 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 199 L C 2.693 179.523 176.870 -0.066 0.000 1.081 199 L CA 1.363 56.128 54.840 -0.124 0.000 0.752 199 L CB -0.559 41.327 42.059 -0.288 0.000 0.896 199 L HN 0.133 nan 8.230 nan 0.000 0.433 200 R N -0.453 119.971 120.500 -0.127 0.000 2.066 200 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 200 R C 2.397 178.632 176.300 -0.108 0.000 1.131 200 R CA 1.344 57.384 56.100 -0.100 0.000 0.955 200 R CB -0.436 29.802 30.300 -0.104 0.000 0.851 200 R HN 0.347 nan 8.270 nan 0.000 0.432 201 A N 1.914 124.638 122.820 -0.160 0.000 1.883 201 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 201 A C 2.224 179.700 177.584 -0.180 0.000 1.186 201 A CA 1.774 53.714 52.037 -0.161 0.000 0.624 201 A CB -0.658 18.211 19.000 -0.218 0.000 0.822 201 A HN 0.463 nan 8.150 nan 0.000 0.444 202 I N -5.189 115.181 120.570 -0.333 0.000 2.286 202 I HA -0.022 4.148 4.170 -0.000 0.000 0.245 202 I C 1.930 177.836 176.117 -0.351 0.000 1.104 202 I CA 1.400 62.462 61.300 -0.396 0.000 1.397 202 I CB -0.459 37.176 38.000 -0.608 0.000 1.072 202 I HN 0.084 nan 8.210 nan 0.000 0.417 203 F N 1.472 121.331 119.950 -0.152 0.000 2.811 203 F HA 0.127 4.654 4.527 -0.000 0.000 0.301 203 F C 2.384 178.084 175.800 -0.166 0.000 1.151 203 F CA 0.612 58.533 58.000 -0.130 0.000 1.412 203 F CB -0.448 38.463 39.000 -0.147 0.000 1.113 203 F HN 0.123 nan 8.300 nan 0.000 0.579 204 Q N -0.846 118.889 119.800 -0.109 0.000 2.369 204 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 204 Q C 0.112 175.727 176.000 -0.641 0.000 0.963 204 Q CA 0.861 56.464 55.803 -0.333 0.000 0.894 204 Q CB 0.089 28.602 28.738 -0.375 0.000 0.965 204 Q HN 0.450 nan 8.270 nan 0.000 0.475 205 H N -0.932 118.093 119.070 -0.076 0.000 2.439 205 H HA 0.196 4.752 4.556 -0.000 0.000 0.230 205 H C 0.435 175.718 175.328 -0.076 0.000 1.420 205 H CA -0.218 55.787 56.048 -0.072 0.000 1.305 205 H CB 0.345 30.056 29.762 -0.085 0.000 1.667 205 H HN 0.126 nan 8.280 nan 0.000 0.515 206 R N 1.225 121.732 120.500 0.011 0.000 2.133 206 R HA -0.178 4.162 4.340 -0.000 0.000 0.247 206 R C 0.902 177.275 176.300 0.122 0.000 1.151 206 R CA 1.599 57.728 56.100 0.049 0.000 0.971 206 R CB 0.222 30.585 30.300 0.104 0.000 0.866 206 R HN 0.191 nan 8.270 nan 0.000 0.447 207 N N 0.176 118.924 118.700 0.079 0.000 2.230 207 N HA 0.022 4.762 4.740 -0.000 0.000 0.202 207 N C -0.798 174.783 175.510 0.118 0.000 1.119 207 N CA 0.053 53.180 53.050 0.128 0.000 0.851 207 N CB 0.407 38.901 38.487 0.011 0.000 0.990 207 N HN -0.004 nan 8.380 nan 0.000 0.497 208 K N 0.049 120.495 120.400 0.076 0.000 2.106 208 K HA 0.251 4.571 4.320 -0.000 0.000 0.246 208 K C 0.234 176.832 176.600 -0.004 0.000 0.987 208 K CA -0.510 55.792 56.287 0.026 0.000 0.904 208 K CB 1.183 33.680 32.500 -0.004 0.000 1.071 208 K HN 0.195 nan 8.250 nan 0.000 0.453 209 S N -0.587 115.093 115.700 -0.034 0.000 2.576 209 S HA 0.009 4.479 4.470 -0.000 0.000 0.272 209 S C 1.514 176.059 174.600 -0.092 0.000 1.352 209 S CA -0.645 57.521 58.200 -0.056 0.000 1.021 209 S CB 0.577 63.742 63.200 -0.058 0.000 0.887 209 S HN 0.287 nan 8.310 nan 0.000 0.542 210 V N 2.334 122.188 119.914 -0.100 0.000 2.332 210 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 210 V C 2.888 178.888 176.094 -0.158 0.000 1.055 210 V CA 2.378 64.594 62.300 -0.140 0.000 1.038 210 V CB -1.182 30.589 31.823 -0.087 0.000 0.651 210 V HN 0.976 nan 8.190 nan 0.000 0.450 211 R N 0.335 120.762 120.500 -0.122 0.000 2.096 211 R HA -0.220 4.120 4.340 -0.000 0.000 0.240 211 R C 2.351 178.571 176.300 -0.134 0.000 1.139 211 R CA 1.992 58.017 56.100 -0.125 0.000 0.952 211 R CB -0.193 30.050 30.300 -0.094 0.000 0.854 211 R HN 0.476 nan 8.270 nan 0.000 0.436 212 K N -0.450 119.872 120.400 -0.129 0.000 2.103 212 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 212 K C 2.102 178.568 176.600 -0.224 0.000 1.052 212 K CA 0.981 57.177 56.287 -0.152 0.000 0.945 212 K CB -0.044 32.379 32.500 -0.128 0.000 0.722 212 K HN 0.232 nan 8.250 nan 0.000 0.443 213 A N 1.682 124.380 122.820 -0.203 0.000 1.883 213 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 213 A C 2.130 179.602 177.584 -0.187 0.000 1.186 213 A CA 1.356 53.276 52.037 -0.195 0.000 0.624 213 A CB -0.706 18.212 19.000 -0.138 0.000 0.822 213 A HN 0.150 nan 8.150 nan 0.000 0.444 214 L N -0.776 120.322 121.223 -0.208 0.000 2.046 214 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 214 L C 2.517 179.331 176.870 -0.094 0.000 1.077 214 L CA 1.307 56.041 54.840 -0.176 0.000 0.747 214 L CB -0.529 41.400 42.059 -0.217 0.000 0.896 214 L HN 0.381 nan 8.230 nan 0.000 0.432 215 I N -0.187 120.317 120.570 -0.110 0.000 2.179 215 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 215 I C 2.077 178.138 176.117 -0.093 0.000 1.088 215 I CA 1.313 62.566 61.300 -0.078 0.000 1.357 215 I CB -0.398 37.552 38.000 -0.084 0.000 1.051 215 I HN 0.234 nan 8.210 nan 0.000 0.409 216 D N 0.252 120.532 120.400 -0.200 0.000 2.178 216 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 216 D C 1.429 177.696 176.300 -0.054 0.000 0.980 216 D CA 1.159 55.005 54.000 -0.257 0.000 0.842 216 D CB -0.010 40.335 40.800 -0.758 0.000 0.948 216 D HN 0.131 nan 8.370 nan 0.000 0.472 217 S N -0.577 115.128 115.700 0.008 0.000 2.581 217 S HA 0.054 4.524 4.470 -0.000 0.000 0.245 217 S C 1.527 176.153 174.600 0.043 0.000 1.115 217 S CA -0.164 58.092 58.200 0.093 0.000 1.093 217 S CB 0.506 63.795 63.200 0.148 0.000 0.853 217 S HN 0.217 nan 8.310 nan 0.000 0.479 218 S N 2.575 118.305 115.700 0.051 0.000 2.399 218 S HA -0.235 4.235 4.470 -0.000 0.000 0.231 218 S C 1.831 176.507 174.600 0.126 0.000 1.022 218 S CA 1.228 59.496 58.200 0.113 0.000 0.983 218 S CB -0.475 62.804 63.200 0.131 0.000 0.803 218 S HN 0.716 nan 8.310 nan 0.000 0.480 219 K N 1.182 121.627 120.400 0.076 0.000 2.281 219 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 219 K C 1.725 178.340 176.600 0.025 0.000 1.046 219 K CA 1.454 57.769 56.287 0.047 0.000 0.938 219 K CB -0.239 32.279 32.500 0.030 0.000 0.737 219 K HN 0.247 nan 8.250 nan 0.000 0.458 220 E N 1.003 121.215 120.200 0.021 0.000 2.204 220 E HA -0.068 4.282 4.350 -0.000 0.000 0.194 220 E C 1.545 178.143 176.600 -0.003 0.000 0.989 220 E CA 0.909 57.303 56.400 -0.009 0.000 0.824 220 E CB 0.021 29.699 29.700 -0.037 0.000 0.756 220 E HN 0.458 nan 8.360 nan 0.000 0.477 221 L N 0.329 121.583 121.223 0.053 0.000 2.741 221 L HA 0.157 4.497 4.340 -0.000 0.000 0.237 221 L C -0.456 176.427 176.870 0.022 0.000 1.178 221 L CA -0.113 54.793 54.840 0.111 0.000 0.973 221 L CB -0.455 41.772 42.059 0.280 0.000 1.255 221 L HN 0.041 nan 8.230 nan 0.000 0.498 222 N N -1.730 116.938 118.700 -0.053 0.000 2.776 222 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 222 N C -0.970 174.316 175.510 -0.374 0.000 1.111 222 N CA 0.573 53.504 53.050 -0.198 0.000 0.711 222 N CB -1.448 36.898 38.487 -0.236 0.000 1.065 222 N HN 0.293 nan 8.380 nan 0.000 0.556 223 Y N 0.041 120.374 120.300 0.055 0.000 2.536 223 Y HA 0.472 5.021 4.550 -0.000 0.000 0.347 223 Y C 0.677 176.602 175.900 0.043 0.000 1.000 223 Y CA -1.260 56.873 58.100 0.055 0.000 1.051 223 Y CB 1.055 39.564 38.460 0.082 0.000 1.259 223 Y HN 0.118 nan 8.280 nan 0.000 0.468 224 N N -0.246 118.579 118.700 0.208 0.000 2.413 224 N HA 0.380 5.120 4.740 -0.000 0.000 0.266 224 N C 0.877 176.454 175.510 0.111 0.000 1.238 224 N CA -0.082 53.042 53.050 0.123 0.000 0.972 224 N CB 0.546 39.082 38.487 0.082 0.000 1.210 224 N HN 0.649 nan 8.380 nan 0.000 0.547 225 K N -0.189 120.250 120.400 0.065 0.000 2.026 225 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 225 K C 1.300 177.921 176.600 0.035 0.000 1.048 225 K CA 2.174 58.484 56.287 0.039 0.000 0.929 225 K CB -1.533 30.977 32.500 0.017 0.000 0.713 225 K HN 0.844 nan 8.250 nan 0.000 0.439 226 D N 0.580 121.003 120.400 0.038 0.000 2.117 226 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 226 D C 1.773 178.098 176.300 0.041 0.000 0.982 226 D CA 1.281 55.301 54.000 0.033 0.000 0.828 226 D CB -0.460 40.359 40.800 0.031 0.000 0.967 226 D HN 0.714 nan 8.370 nan 0.000 0.464 227 E N 0.202 120.440 120.200 0.064 0.000 2.049 227 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 227 E C 2.062 178.666 176.600 0.007 0.000 1.007 227 E CA 1.208 57.647 56.400 0.065 0.000 0.809 227 E CB -0.214 29.580 29.700 0.156 0.000 0.749 227 E HN 0.113 nan 8.360 nan 0.000 0.450 228 M N 1.366 120.974 119.600 0.013 0.000 2.159 228 M HA -0.150 4.330 4.480 -0.000 0.000 0.263 228 M C 1.708 178.010 176.300 0.003 0.000 1.063 228 M CA 1.662 56.953 55.300 -0.014 0.000 1.110 228 M CB 0.028 32.649 32.600 0.034 0.000 1.374 228 M HN -0.129 nan 8.290 nan 0.000 0.411 229 K N -0.363 120.041 120.400 0.007 0.000 2.032 229 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 229 K C 1.988 178.598 176.600 0.016 0.000 1.048 229 K CA 1.407 57.695 56.287 0.003 0.000 0.927 229 K CB -0.177 32.324 32.500 0.002 0.000 0.712 229 K HN 0.295 nan 8.250 nan 0.000 0.441 230 K N 0.845 121.261 120.400 0.027 0.000 2.001 230 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 230 K C 2.240 178.885 176.600 0.076 0.000 1.048 230 K CA 1.101 57.415 56.287 0.045 0.000 0.932 230 K CB -0.500 32.027 32.500 0.045 0.000 0.715 230 K HN 0.149 nan 8.250 nan 0.000 0.437 231 I N 1.574 122.189 120.570 0.074 0.000 2.113 231 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 231 I C 2.446 178.666 176.117 0.172 0.000 1.064 231 I CA 1.404 62.794 61.300 0.151 0.000 1.320 231 I CB -0.336 37.688 38.000 0.039 0.000 1.028 231 I HN 0.079 nan 8.210 nan 0.000 0.406 232 L N -0.078 121.206 121.223 0.102 0.000 2.083 232 L HA -0.230 4.110 4.340 -0.000 0.000 0.209 232 L C 2.565 179.457 176.870 0.036 0.000 1.083 232 L CA 1.320 56.202 54.840 0.071 0.000 0.752 232 L CB -0.533 41.523 42.059 -0.006 0.000 0.899 232 L HN 0.270 nan 8.230 nan 0.000 0.433 233 E N 0.460 120.676 120.200 0.026 0.000 2.072 233 E HA -0.262 4.088 4.350 -0.000 0.000 0.191 233 E C 1.748 178.358 176.600 0.017 0.000 0.985 233 E CA 1.458 57.861 56.400 0.006 0.000 0.801 233 E CB -0.077 29.631 29.700 0.012 0.000 0.750 233 E HN 0.305 nan 8.360 nan 0.000 0.452 234 D N -0.907 119.544 120.400 0.084 0.000 2.144 234 D HA -0.175 4.465 4.640 -0.000 0.000 0.199 234 D C 1.638 177.974 176.300 0.059 0.000 0.984 234 D CA 0.832 54.934 54.000 0.171 0.000 0.834 234 D CB -0.339 40.675 40.800 0.358 0.000 0.955 234 D HN 0.281 nan 8.370 nan 0.000 0.465 235 F N 0.669 120.323 119.950 -0.493 0.000 2.186 235 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 235 F C 1.697 177.236 175.800 -0.436 0.000 1.090 235 F CA 1.004 58.360 58.000 -1.073 0.000 1.307 235 F CB -0.208 38.198 39.000 -0.991 0.000 1.019 235 F HN -0.023 nan 8.300 nan 0.000 0.489 236 L N 0.140 121.133 121.223 -0.383 0.000 2.592 236 L HA 0.034 4.374 4.340 -0.000 0.000 0.227 236 L C 1.777 178.509 176.870 -0.230 0.000 1.127 236 L CA 0.114 54.714 54.840 -0.400 0.000 0.884 236 L CB -0.728 41.173 42.059 -0.264 0.000 1.065 236 L HN 0.099 nan 8.230 nan 0.000 0.457 237 N N 1.016 119.629 118.700 -0.145 0.000 2.309 237 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 237 N C 0.910 176.380 175.510 -0.065 0.000 1.018 237 N CA 1.213 54.223 53.050 -0.066 0.000 0.876 237 N CB 0.033 38.520 38.487 0.001 0.000 0.972 237 N HN 0.365 nan 8.380 nan 0.000 0.434 238 T N -0.948 113.552 114.554 -0.090 0.000 2.897 238 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 238 T C 0.253 174.880 174.700 -0.121 0.000 1.004 238 T CA -0.027 62.029 62.100 -0.074 0.000 1.106 238 T CB -0.176 68.669 68.868 -0.038 0.000 0.949 238 T HN 0.379 nan 8.240 nan 0.000 0.520 239 N N 2.397 121.049 118.700 -0.081 0.000 3.234 239 N HA 0.540 5.280 4.740 -0.000 0.000 0.272 239 N C 0.447 175.915 175.510 -0.071 0.000 1.254 239 N CA -0.112 52.888 53.050 -0.083 0.000 1.087 239 N CB 0.081 38.533 38.487 -0.058 0.000 1.356 239 N HN 0.938 nan 8.380 nan 0.000 0.511 240 S N -1.754 113.891 115.700 -0.091 0.000 2.608 240 S HA 0.622 5.092 4.470 -0.000 0.000 0.291 240 S C 1.304 175.864 174.600 -0.068 0.000 1.146 240 S CA 0.433 58.595 58.200 -0.063 0.000 1.043 240 S CB 1.200 64.372 63.200 -0.046 0.000 1.037 240 S HN 0.744 nan 8.310 nan 0.000 0.520 241 E N 2.032 122.208 120.200 -0.040 0.000 2.031 241 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 241 E C 1.788 178.367 176.600 -0.035 0.000 0.994 241 E CA 1.551 57.930 56.400 -0.035 0.000 0.800 241 E CB -1.104 28.585 29.700 -0.019 0.000 0.752 241 E HN 0.860 nan 8.360 nan 0.000 0.447 242 I N 0.030 120.590 120.570 -0.017 0.000 2.185 242 I HA -0.399 3.771 4.170 -0.000 0.000 0.246 242 I C 2.431 178.536 176.117 -0.021 0.000 1.088 242 I CA 2.329 63.630 61.300 0.002 0.000 1.347 242 I CB -0.082 37.941 38.000 0.037 0.000 1.041 242 I HN 0.258 nan 8.210 nan 0.000 0.415 243 K N 0.669 121.019 120.400 -0.084 0.000 2.057 243 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 243 K C 1.940 178.456 176.600 -0.140 0.000 1.049 243 K CA 1.699 57.876 56.287 -0.183 0.000 0.931 243 K CB -0.572 31.704 32.500 -0.373 0.000 0.714 243 K HN 0.524 nan 8.250 nan 0.000 0.440 244 N N 1.769 120.403 118.700 -0.111 0.000 2.430 244 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 244 N C 1.514 176.988 175.510 -0.060 0.000 1.032 244 N CA 1.216 54.215 53.050 -0.084 0.000 0.893 244 N CB -0.215 38.230 38.487 -0.070 0.000 0.957 244 N HN 0.099 nan 8.380 nan 0.000 0.442 245 L N 0.421 121.618 121.223 -0.043 0.000 2.610 245 L HA 0.263 4.603 4.340 -0.000 0.000 0.232 245 L C 2.236 179.092 176.870 -0.023 0.000 1.149 245 L CA 0.452 55.276 54.840 -0.028 0.000 0.872 245 L CB -1.330 40.724 42.059 -0.008 0.000 0.992 245 L HN 0.287 nan 8.230 nan 0.000 0.447 246 I N -0.809 119.741 120.570 -0.033 0.000 3.291 246 I HA -0.086 4.084 4.170 -0.000 0.000 0.279 246 I C 1.571 177.655 176.117 -0.054 0.000 1.294 246 I CA 0.555 61.835 61.300 -0.032 0.000 1.428 246 I CB 0.108 38.085 38.000 -0.039 0.000 1.070 246 I HN 0.556 nan 8.210 nan 0.000 0.478 247 N N 0.728 119.394 118.700 -0.056 0.000 2.280 247 N HA -0.003 4.737 4.740 -0.000 0.000 0.192 247 N C 0.452 175.930 175.510 -0.054 0.000 1.109 247 N CA 0.110 53.126 53.050 -0.056 0.000 0.855 247 N CB 0.122 38.576 38.487 -0.054 0.000 0.974 247 N HN 0.334 nan 8.380 nan 0.000 0.482 248 E N 1.529 121.695 120.200 -0.056 0.000 2.373 248 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 248 E C -0.325 176.231 176.600 -0.074 0.000 1.073 248 E CA -0.288 56.070 56.400 -0.070 0.000 0.894 248 E CB 0.724 30.378 29.700 -0.077 0.000 1.008 248 E HN -0.088 nan 8.360 nan 0.000 0.420 249 K N 2.502 122.848 120.400 -0.090 0.000 2.350 249 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 249 K C 1.033 177.587 176.600 -0.076 0.000 1.027 249 K CA -0.305 55.952 56.287 -0.050 0.000 0.969 249 K CB 0.875 33.385 32.500 0.016 0.000 0.954 249 K HN 0.368 nan 8.250 nan 0.000 0.474 250 V N 3.635 123.522 119.914 -0.045 0.000 2.250 250 V HA -0.339 3.781 4.120 -0.000 0.000 0.253 250 V C 1.858 177.941 176.094 -0.018 0.000 1.065 250 V CA 2.333 64.539 62.300 -0.156 0.000 1.039 250 V CB -0.776 30.825 31.823 -0.370 0.000 0.647 250 V HN 0.864 nan 8.190 nan 0.000 0.446 251 F N 0.424 120.395 119.950 0.036 0.000 2.699 251 F HA 0.042 4.569 4.527 -0.000 0.000 0.298 251 F C 1.846 177.772 175.800 0.210 0.000 1.154 251 F CA 1.055 59.251 58.000 0.327 0.000 1.457 251 F CB -0.477 38.715 39.000 0.321 0.000 1.106 251 F HN 0.021 nan 8.300 nan 0.000 0.585 252 K N 0.329 120.425 120.400 -0.507 0.000 2.367 252 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 252 K C -0.168 176.297 176.600 -0.225 0.000 1.027 252 K CA -0.227 55.750 56.287 -0.517 0.000 1.075 252 K CB 0.199 32.342 32.500 -0.596 0.000 0.845 252 K HN 0.166 nan 8.250 nan 0.000 0.529 253 L N 1.977 123.160 121.223 -0.066 0.000 2.367 253 L HA 0.049 4.389 4.340 -0.000 0.000 0.275 253 L C 0.582 177.515 176.870 0.105 0.000 1.129 253 L CA 0.143 55.000 54.840 0.028 0.000 0.839 253 L CB 1.114 43.222 42.059 0.081 0.000 1.133 253 L HN 0.061 nan 8.230 nan 0.000 0.453 254 S N 1.953 117.687 115.700 0.056 0.000 2.614 254 S HA 0.238 4.708 4.470 -0.000 0.000 0.265 254 S C 1.385 176.104 174.600 0.200 0.000 1.303 254 S CA -0.817 57.439 58.200 0.092 0.000 1.000 254 S CB 0.994 64.219 63.200 0.042 0.000 0.935 254 S HN 0.320 nan 8.310 nan 0.000 0.551 255 V N 1.651 121.704 119.914 0.232 0.000 2.324 255 V HA -0.235 3.885 4.120 -0.000 0.000 0.250 255 V C 2.712 178.753 176.094 -0.088 0.000 1.060 255 V CA 2.524 64.901 62.300 0.130 0.000 1.042 255 V CB -1.148 30.750 31.823 0.125 0.000 0.650 255 V HN 1.031 nan 8.190 nan 0.000 0.450 256 K N -0.112 120.268 120.400 -0.034 0.000 2.057 256 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 256 K C 1.840 178.453 176.600 0.021 0.000 1.049 256 K CA 1.823 58.097 56.287 -0.020 0.000 0.931 256 K CB -0.238 32.374 32.500 0.186 0.000 0.714 256 K HN 0.465 nan 8.250 nan 0.000 0.440 257 D N 0.551 120.987 120.400 0.061 0.000 2.117 257 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 257 D C 1.937 178.293 176.300 0.094 0.000 0.987 257 D CA 1.239 55.283 54.000 0.073 0.000 0.829 257 D CB -0.091 40.749 40.800 0.067 0.000 0.961 257 D HN 0.286 nan 8.370 nan 0.000 0.460 258 I N 0.471 121.118 120.570 0.130 0.000 2.179 258 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 258 I C 2.488 178.691 176.117 0.142 0.000 1.088 258 I CA 0.549 61.962 61.300 0.189 0.000 1.357 258 I CB -0.190 37.976 38.000 0.277 0.000 1.051 258 I HN -0.128 nan 8.210 nan 0.000 0.409 259 V N 1.271 121.246 119.914 0.102 0.000 2.233 259 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 259 V C 2.244 178.357 176.094 0.032 0.000 1.050 259 V CA 2.178 64.495 62.300 0.029 0.000 1.010 259 V CB -0.874 30.784 31.823 -0.275 0.000 0.637 259 V HN 0.454 nan 8.190 nan 0.000 0.444 260 N N -0.057 118.670 118.700 0.044 0.000 2.061 260 N HA -0.180 4.560 4.740 -0.000 0.000 0.193 260 N C 1.657 177.225 175.510 0.096 0.000 1.030 260 N CA 1.540 54.640 53.050 0.083 0.000 0.856 260 N CB -0.617 37.923 38.487 0.088 0.000 1.023 260 N HN 0.348 nan 8.380 nan 0.000 0.424 261 L N 1.300 122.572 121.223 0.082 0.000 2.056 261 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 261 L C 2.347 179.230 176.870 0.023 0.000 1.078 261 L CA 1.609 56.517 54.840 0.113 0.000 0.749 261 L CB -1.037 41.112 42.059 0.151 0.000 0.901 261 L HN 0.253 nan 8.230 nan 0.000 0.433 262 S N -1.245 114.290 115.700 -0.275 0.000 2.383 262 S HA -0.140 4.330 4.470 -0.000 0.000 0.227 262 S C 1.873 176.532 174.600 0.098 0.000 1.026 262 S CA 0.995 58.931 58.200 -0.439 0.000 0.981 262 S CB -0.764 61.957 63.200 -0.798 0.000 0.818 262 S HN 0.476 nan 8.310 nan 0.000 0.472 263 N N 1.944 120.703 118.700 0.099 0.000 2.069 263 N HA -0.099 4.641 4.740 -0.000 0.000 0.191 263 N C 1.785 177.413 175.510 0.196 0.000 1.031 263 N CA 1.741 54.880 53.050 0.147 0.000 0.852 263 N CB -0.602 37.972 38.487 0.146 0.000 1.018 263 N HN 0.737 nan 8.380 nan 0.000 0.423 264 E N -0.615 119.720 120.200 0.224 0.000 2.077 264 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 264 E C 1.673 178.459 176.600 0.310 0.000 0.989 264 E CA 0.647 57.233 56.400 0.311 0.000 0.800 264 E CB -0.162 29.771 29.700 0.389 0.000 0.746 264 E HN 0.207 nan 8.360 nan 0.000 0.452 265 F N 0.190 120.126 119.950 -0.023 0.000 2.102 265 F HA -0.205 4.322 4.527 0.000 0.000 0.298 265 F C 2.012 177.703 175.800 -0.181 0.000 1.105 265 F CA 1.451 59.237 58.000 -0.356 0.000 1.239 265 F CB -0.906 38.037 39.000 -0.094 0.000 0.991 265 F HN 0.156 nan 8.300 nan 0.000 0.474 266 Y N 0.958 121.050 120.300 -0.348 0.000 2.145 266 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 266 Y C 2.657 178.323 175.900 -0.389 0.000 1.145 266 Y CA 2.105 59.738 58.100 -0.778 0.000 1.148 266 Y CB -0.496 37.502 38.460 -0.769 0.000 0.981 266 Y HN -0.036 nan 8.280 nan 0.000 0.507 267 R N -1.136 119.303 120.500 -0.101 0.000 2.081 267 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 267 R C 2.210 178.449 176.300 -0.102 0.000 1.131 267 R CA 1.618 57.665 56.100 -0.089 0.000 0.960 267 R CB -0.785 29.563 30.300 0.081 0.000 0.856 267 R HN 0.421 nan 8.270 nan 0.000 0.436 268 F N 1.616 121.486 119.950 -0.132 0.000 2.069 268 F HA -0.221 4.306 4.527 0.000 0.000 0.298 268 F C 1.859 177.524 175.800 -0.225 0.000 1.113 268 F CA 1.588 59.537 58.000 -0.086 0.000 1.214 268 F CB -0.287 38.721 39.000 0.014 0.000 0.978 268 F HN -0.096 nan 8.300 nan 0.000 0.474 269 L N 0.039 121.069 121.223 -0.323 0.000 2.127 269 L HA -0.239 4.101 4.340 -0.000 0.000 0.211 269 L C 2.472 179.067 176.870 -0.458 0.000 1.089 269 L CA 0.884 55.464 54.840 -0.433 0.000 0.757 269 L CB -0.803 40.950 42.059 -0.509 0.000 0.899 269 L HN 0.230 nan 8.230 nan 0.000 0.434 270 Q N -0.044 119.439 119.800 -0.527 0.000 2.291 270 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 270 Q C 1.327 177.144 176.000 -0.305 0.000 0.976 270 Q CA 1.043 56.581 55.803 -0.441 0.000 0.875 270 Q CB -0.215 28.244 28.738 -0.466 0.000 0.927 270 Q HN 0.640 nan 8.270 nan 0.000 0.450 271 N N -0.572 117.928 118.700 -0.333 0.000 2.197 271 N HA 0.026 4.766 4.740 -0.000 0.000 0.201 271 N C 1.039 176.364 175.510 -0.309 0.000 1.148 271 N CA 0.249 53.135 53.050 -0.274 0.000 0.883 271 N CB 0.156 38.506 38.487 -0.229 0.000 1.012 271 N HN 0.134 nan 8.380 nan 0.000 0.507 272 R N 0.000 120.249 120.500 -0.418 0.000 2.786 272 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 272 R CA 0.000 55.876 56.100 -0.373 0.000 0.921 272 R CB 0.000 30.049 30.300 -0.418 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535