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 3bgj_1_B DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KCHEFLIFED RKFADIGNTV DATA SEQUENCE KKQYEGGIFK IASWADLVNA HVVPGSGVVK GLQEVGLPLH RGCLLIAEMS DATA SEQUENCE STGSLATGDY TRAAVRMAEE HSEFVVGFIS GSRVSMKPEF LHLTPGVQLE DATA SEQUENCE AGGDNLGQQY NSPQEVIGKR GSDIIIVGRG IISAADRLEA AEMYRKAAWE DATA SEQUENCE AYLSRLG 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.594 176.600 -0.010 0.000 0.988 34 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 34 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 35 E N 1.668 121.853 120.200 -0.025 0.000 2.614 35 E HA 0.016 4.517 4.350 0.252 0.000 0.245 35 E C -0.290 176.287 176.600 -0.038 0.000 1.039 35 E CA 0.413 56.794 56.400 -0.033 0.000 0.948 35 E CB 0.028 29.683 29.700 -0.075 0.000 0.937 35 E HN 0.315 nan 8.360 nan 0.000 0.498 36 L N 2.188 123.410 121.223 -0.002 0.000 2.375 36 L HA 0.128 4.619 4.340 0.252 0.000 0.271 36 L C 1.125 177.999 176.870 0.007 0.000 1.107 36 L CA -0.544 54.302 54.840 0.009 0.000 0.806 36 L CB 1.030 43.116 42.059 0.045 0.000 1.146 36 L HN 0.472 nan 8.230 nan 0.000 0.447 37 S N 0.753 116.457 115.700 0.007 0.000 2.589 37 S HA 0.153 4.774 4.470 0.252 0.000 0.265 37 S C 1.062 175.755 174.600 0.155 0.000 1.342 37 S CA -0.380 57.842 58.200 0.035 0.000 1.005 37 S CB 0.418 63.653 63.200 0.059 0.000 0.909 37 S HN 0.382 nan 8.310 nan 0.000 0.555 38 F N 1.570 121.655 119.950 0.225 0.000 2.126 38 F HA 0.084 4.763 4.527 0.254 0.000 0.299 38 F C 2.741 178.605 175.800 0.106 0.000 1.096 38 F CA 1.235 59.300 58.000 0.109 0.000 1.255 38 F CB -1.578 37.445 39.000 0.039 0.000 0.997 38 F HN 0.798 nan 8.300 nan 0.000 0.479 39 G N -0.727 108.261 108.800 0.313 0.000 2.422 39 G HA2 -0.136 3.975 3.960 0.252 0.000 0.218 39 G HA3 -0.136 3.975 3.960 0.252 0.000 0.218 39 G C 1.890 176.875 174.900 0.143 0.000 1.146 39 G CA 0.929 46.150 45.100 0.201 0.000 0.769 39 G HN 0.486 nan 8.290 nan 0.000 0.547 40 A N 0.826 123.725 122.820 0.131 0.000 1.897 40 A HA 0.078 4.549 4.320 0.252 0.000 0.215 40 A C 2.423 180.062 177.584 0.091 0.000 1.181 40 A CA 1.406 53.498 52.037 0.091 0.000 0.620 40 A CB -0.337 18.705 19.000 0.070 0.000 0.821 40 A HN 0.337 nan 8.150 nan 0.000 0.443 41 R N -0.242 120.333 120.500 0.125 0.000 2.127 41 R HA -0.090 4.401 4.340 0.252 0.000 0.238 41 R C 2.223 178.576 176.300 0.088 0.000 1.134 41 R CA 1.118 57.287 56.100 0.115 0.000 0.975 41 R CB -0.486 29.919 30.300 0.173 0.000 0.865 41 R HN 0.487 nan 8.270 nan 0.000 0.447 42 A N 1.125 124.005 122.820 0.101 0.000 2.178 42 A HA -0.155 4.316 4.320 0.252 0.000 0.218 42 A C 1.244 178.858 177.584 0.050 0.000 1.157 42 A CA 1.237 53.318 52.037 0.072 0.000 0.689 42 A CB -0.123 18.926 19.000 0.082 0.000 0.787 42 A HN 0.364 nan 8.150 nan 0.000 0.465 43 E N -0.781 119.448 120.200 0.049 0.000 2.562 43 E HA 0.250 4.751 4.350 0.252 0.000 0.214 43 E C -0.475 176.137 176.600 0.020 0.000 0.979 43 E CA -0.466 55.953 56.400 0.033 0.000 1.002 43 E CB 0.205 29.927 29.700 0.036 0.000 1.048 43 E HN 0.511 nan 8.360 nan 0.000 0.488 44 L N 2.326 123.560 121.223 0.019 0.000 2.543 44 L HA -0.035 4.456 4.340 0.252 0.000 0.285 44 L C -1.295 175.567 176.870 -0.013 0.000 1.236 44 L CA -0.857 53.985 54.840 0.002 0.000 0.871 44 L CB 0.134 42.190 42.059 -0.004 0.000 1.121 44 L HN -0.100 nan 8.230 nan 0.000 0.501 45 P HA -0.122 nan 4.420 nan 0.000 0.214 45 P C 0.592 177.870 177.300 -0.038 0.000 1.162 45 P CA 1.414 64.500 63.100 -0.023 0.000 0.879 45 P CB 0.138 31.825 31.700 -0.022 0.000 0.786 46 R N -0.806 119.662 120.500 -0.054 0.000 2.541 46 R HA 0.215 4.706 4.340 0.252 0.000 0.245 46 R C 0.308 176.557 176.300 -0.085 0.000 1.154 46 R CA -0.344 55.711 56.100 -0.074 0.000 1.179 46 R CB -0.928 29.312 30.300 -0.099 0.000 1.189 46 R HN 0.237 nan 8.270 nan 0.000 0.526 47 I N 0.703 121.239 120.570 -0.057 0.000 2.428 47 I HA 0.011 4.333 4.170 0.252 0.000 0.289 47 I C 0.423 176.537 176.117 -0.004 0.000 1.019 47 I CA -0.583 60.696 61.300 -0.035 0.000 1.351 47 I CB 0.479 38.472 38.000 -0.012 0.000 1.412 47 I HN 0.146 nan 8.210 nan 0.000 0.513 48 H N 9.300 128.330 119.070 -0.066 0.000 2.764 48 H HA 0.187 4.894 4.556 0.253 0.000 0.341 48 H C -1.836 173.473 175.328 -0.032 0.000 1.072 48 H CA -1.577 54.442 56.048 -0.048 0.000 1.444 48 H CB 1.424 31.152 29.762 -0.057 0.000 1.458 48 H HN 0.456 nan 8.280 nan 0.000 0.572 49 P HA -0.168 nan 4.420 nan 0.000 0.218 49 P C 1.574 178.977 177.300 0.172 0.000 1.148 49 P CA 0.767 63.901 63.100 0.056 0.000 0.822 49 P CB 0.381 32.076 31.700 -0.009 0.000 0.784 50 V N 0.788 120.930 119.914 0.379 0.000 2.358 50 V HA -0.180 4.091 4.120 0.252 0.000 0.246 50 V C 2.840 178.966 176.094 0.053 0.000 1.047 50 V CA 2.116 64.519 62.300 0.170 0.000 1.035 50 V CB -1.715 30.140 31.823 0.054 0.000 0.658 50 V HN 0.104 nan 8.190 nan 0.000 0.452 51 A N -0.698 122.150 122.820 0.046 0.000 1.933 51 A HA -0.220 4.251 4.320 0.252 0.000 0.218 51 A C 2.548 180.139 177.584 0.011 0.000 1.175 51 A CA 2.183 54.212 52.037 -0.014 0.000 0.628 51 A CB -0.713 18.278 19.000 -0.015 0.000 0.814 51 A HN 0.460 nan 8.150 nan 0.000 0.444 52 S N -0.554 115.173 115.700 0.045 0.000 2.355 52 S HA -0.183 4.438 4.470 0.252 0.000 0.222 52 S C 2.131 176.751 174.600 0.033 0.000 1.031 52 S CA 1.820 60.043 58.200 0.039 0.000 0.993 52 S CB -0.309 62.915 63.200 0.040 0.000 0.859 52 S HN 0.629 nan 8.310 nan 0.000 0.453 53 K N 0.189 120.612 120.400 0.038 0.000 2.063 53 K HA -0.133 4.338 4.320 0.252 0.000 0.208 53 K C 2.151 178.759 176.600 0.014 0.000 1.048 53 K CA 1.558 57.863 56.287 0.030 0.000 0.928 53 K CB -0.337 32.186 32.500 0.039 0.000 0.713 53 K HN 0.379 nan 8.250 nan 0.000 0.442 54 L N 1.430 122.650 121.223 -0.005 0.000 2.027 54 L HA -0.101 4.390 4.340 0.252 0.000 0.206 54 L C 1.985 178.818 176.870 -0.062 0.000 1.074 54 L CA 1.486 56.304 54.840 -0.036 0.000 0.745 54 L CB -0.424 41.593 42.059 -0.070 0.000 0.898 54 L HN 0.210 nan 8.230 nan 0.000 0.433 55 L N -0.643 120.544 121.223 -0.060 0.000 2.079 55 L HA -0.220 4.271 4.340 0.252 0.000 0.210 55 L C 2.797 179.687 176.870 0.034 0.000 1.081 55 L CA 1.404 56.212 54.840 -0.053 0.000 0.752 55 L CB -0.569 41.505 42.059 0.024 0.000 0.896 55 L HN 0.255 nan 8.230 nan 0.000 0.433 56 R N 0.109 120.636 120.500 0.045 0.000 2.073 56 R HA -0.180 4.312 4.340 0.252 0.000 0.234 56 R C 2.261 178.594 176.300 0.056 0.000 1.134 56 R CA 1.754 57.893 56.100 0.065 0.000 0.952 56 R CB -0.576 29.755 30.300 0.051 0.000 0.850 56 R HN 0.337 nan 8.270 nan 0.000 0.433 57 L N -1.860 119.380 121.223 0.028 0.000 2.217 57 L HA 0.041 4.532 4.340 0.252 0.000 0.211 57 L C 2.136 179.010 176.870 0.006 0.000 1.107 57 L CA 1.448 56.300 54.840 0.021 0.000 0.783 57 L CB -0.590 41.482 42.059 0.022 0.000 0.919 57 L HN -0.003 nan 8.230 nan 0.000 0.442 58 M N -0.310 119.284 119.600 -0.010 0.000 2.080 58 M HA -0.212 4.419 4.480 0.252 0.000 0.260 58 M C 2.489 178.859 176.300 0.118 0.000 1.068 58 M CA 2.045 57.335 55.300 -0.016 0.000 1.109 58 M CB -0.407 32.083 32.600 -0.183 0.000 1.342 58 M HN 0.389 nan 8.290 nan 0.000 0.405 59 Q N 0.897 120.841 119.800 0.240 0.000 2.061 59 Q HA -0.207 4.284 4.340 0.252 0.000 0.204 59 Q C 1.867 177.968 176.000 0.168 0.000 0.984 59 Q CA 2.036 58.050 55.803 0.352 0.000 0.846 59 Q CB -0.206 28.715 28.738 0.304 0.000 0.902 59 Q HN 0.413 nan 8.270 nan 0.000 0.421 60 K N -0.145 120.305 120.400 0.083 0.000 2.002 60 K HA -0.154 4.317 4.320 0.252 0.000 0.209 60 K C 1.579 178.160 176.600 -0.032 0.000 1.048 60 K CA 1.648 57.957 56.287 0.036 0.000 0.930 60 K CB -0.037 32.482 32.500 0.032 0.000 0.714 60 K HN 0.079 nan 8.250 nan 0.000 0.438 61 K N 0.536 120.888 120.400 -0.080 0.000 2.426 61 K HA 0.016 4.487 4.320 0.252 0.000 0.193 61 K C -0.554 175.846 176.600 -0.334 0.000 1.028 61 K CA 0.480 56.683 56.287 -0.141 0.000 1.047 61 K CB 0.312 32.759 32.500 -0.088 0.000 0.821 61 K HN 0.233 nan 8.250 nan 0.000 0.513 62 E N 1.056 120.913 120.200 -0.571 0.000 2.271 62 E HA -0.196 4.305 4.350 0.252 0.000 0.223 62 E C -0.651 175.204 176.600 -1.242 0.000 1.223 62 E CA 0.519 56.009 56.400 -1.516 0.000 0.704 62 E CB -1.540 27.446 29.700 -1.189 0.000 1.194 62 E HN 0.191 nan 8.360 nan 0.000 0.375 63 T N 0.641 114.810 114.554 -0.643 0.000 2.952 63 T HA 0.416 4.917 4.350 0.252 0.000 0.305 63 T C -0.529 174.211 174.700 0.068 0.000 1.064 63 T CA -0.641 61.351 62.100 -0.179 0.000 1.008 63 T CB 0.861 69.660 68.868 -0.115 0.000 1.078 63 T HN 0.259 nan 8.240 nan 0.000 0.459 64 N N 4.549 123.396 118.700 0.246 0.000 2.480 64 N HA 0.205 5.097 4.740 0.252 0.000 0.281 64 N C -0.589 174.985 175.510 0.106 0.000 1.381 64 N CA -0.500 52.633 53.050 0.139 0.000 0.903 64 N CB 0.222 38.834 38.487 0.207 0.000 1.274 64 N HN 0.430 nan 8.380 nan 0.000 0.505 65 L N 0.466 121.736 121.223 0.078 0.000 2.282 65 L HA 0.502 4.993 4.340 0.252 0.000 0.288 65 L C -0.771 176.102 176.870 0.005 0.000 1.033 65 L CA -0.816 54.057 54.840 0.055 0.000 0.807 65 L CB 1.289 43.388 42.059 0.067 0.000 1.209 65 L HN 0.260 nan 8.230 nan 0.000 0.423 66 C N 6.807 126.110 119.300 0.005 0.000 2.255 66 C HA 0.537 5.148 4.460 0.252 0.000 0.326 66 C C -0.054 174.903 174.990 -0.055 0.000 1.258 66 C CA -1.039 57.975 59.018 -0.005 0.000 1.676 66 C CB -0.225 27.549 27.740 0.057 0.000 2.314 66 C HN 0.864 nan 8.230 nan 0.000 0.509 67 L N 6.230 127.389 121.223 -0.106 0.000 2.361 67 L HA 0.329 4.820 4.340 0.252 0.000 0.278 67 L C 0.558 177.347 176.870 -0.134 0.000 1.113 67 L CA 0.932 55.687 54.840 -0.141 0.000 0.849 67 L CB 1.069 43.016 42.059 -0.188 0.000 1.155 67 L HN 0.758 nan 8.230 nan 0.000 0.452 68 S N 4.740 120.363 115.700 -0.129 0.000 2.473 68 S HA 0.541 5.162 4.470 0.252 0.000 0.312 68 S C 0.490 175.021 174.600 -0.116 0.000 1.087 68 S CA -0.369 57.751 58.200 -0.134 0.000 1.077 68 S CB -0.160 62.977 63.200 -0.105 0.000 1.065 68 S HN 0.865 nan 8.310 nan 0.000 0.510 69 A N 4.526 127.271 122.820 -0.126 0.000 3.063 69 A HA 0.245 4.716 4.320 0.252 0.000 0.263 69 A C -0.081 177.466 177.584 -0.062 0.000 1.736 69 A CA -0.495 51.484 52.037 -0.097 0.000 1.408 69 A CB -0.302 18.635 19.000 -0.105 0.000 1.108 69 A HN 0.700 nan 8.150 nan 0.000 0.621 70 D N 1.781 122.160 120.400 -0.035 0.000 2.551 70 D HA 0.310 5.102 4.640 0.252 0.000 0.223 70 D C 0.149 176.447 176.300 -0.004 0.000 1.144 70 D CA 0.484 54.490 54.000 0.011 0.000 1.025 70 D CB 0.446 41.269 40.800 0.039 0.000 1.085 70 D HN 0.371 nan 8.370 nan 0.000 0.506 71 V N -1.434 118.475 119.914 -0.009 0.000 3.040 71 V HA 0.583 4.854 4.120 0.252 0.000 0.312 71 V C 0.899 176.991 176.094 -0.003 0.000 1.115 71 V CA -0.887 61.407 62.300 -0.010 0.000 0.998 71 V CB 1.949 33.761 31.823 -0.019 0.000 1.042 71 V HN 0.152 nan 8.190 nan 0.000 0.433 72 S N 1.609 117.309 115.700 0.000 0.000 2.524 72 S HA 0.419 5.041 4.470 0.252 0.000 0.215 72 S C 0.288 174.897 174.600 0.015 0.000 0.986 72 S CA -0.120 58.085 58.200 0.009 0.000 0.911 72 S CB -0.371 62.834 63.200 0.009 0.000 0.805 72 S HN 0.626 nan 8.310 nan 0.000 0.501 73 L N 1.648 122.875 121.223 0.007 0.000 2.296 73 L HA 0.613 5.104 4.340 0.252 0.000 0.286 73 L C 1.388 178.258 176.870 -0.001 0.000 1.023 73 L CA -0.563 54.280 54.840 0.006 0.000 0.812 73 L CB 1.491 43.550 42.059 0.001 0.000 1.223 73 L HN 0.193 nan 8.230 nan 0.000 0.421 74 A N 3.589 126.409 122.820 -0.000 0.000 1.940 74 A HA -0.197 4.274 4.320 0.252 0.000 0.219 74 A C 2.274 179.847 177.584 -0.019 0.000 1.176 74 A CA 1.728 53.756 52.037 -0.015 0.000 0.631 74 A CB -0.400 18.584 19.000 -0.026 0.000 0.814 74 A HN 0.902 nan 8.150 nan 0.000 0.446 75 R N -0.460 120.032 120.500 -0.014 0.000 2.092 75 R HA -0.130 4.361 4.340 0.252 0.000 0.231 75 R C 2.174 178.467 176.300 -0.011 0.000 1.119 75 R CA 1.618 57.711 56.100 -0.012 0.000 0.970 75 R CB -0.244 30.050 30.300 -0.009 0.000 0.864 75 R HN 0.714 nan 8.270 nan 0.000 0.440 76 E N 0.221 120.414 120.200 -0.012 0.000 2.072 76 E HA -0.200 4.301 4.350 0.252 0.000 0.191 76 E C 1.989 178.576 176.600 -0.022 0.000 0.985 76 E CA 1.019 57.410 56.400 -0.016 0.000 0.801 76 E CB -0.049 29.642 29.700 -0.015 0.000 0.750 76 E HN 0.271 nan 8.360 nan 0.000 0.452 77 L N 0.914 122.124 121.223 -0.023 0.000 2.012 77 L HA -0.195 4.296 4.340 0.252 0.000 0.210 77 L C 2.082 178.939 176.870 -0.022 0.000 1.073 77 L CA 1.712 56.534 54.840 -0.031 0.000 0.748 77 L CB -0.415 41.624 42.059 -0.033 0.000 0.891 77 L HN 0.199 nan 8.230 nan 0.000 0.431 78 L N -1.012 120.205 121.223 -0.010 0.000 2.093 78 L HA -0.186 4.305 4.340 0.252 0.000 0.208 78 L C 2.669 179.550 176.870 0.018 0.000 1.085 78 L CA 1.300 56.147 54.840 0.012 0.000 0.755 78 L CB -0.628 41.435 42.059 0.006 0.000 0.904 78 L HN 0.396 nan 8.230 nan 0.000 0.435 79 Q N -0.127 119.674 119.800 0.001 0.000 2.167 79 Q HA -0.148 4.343 4.340 0.252 0.000 0.202 79 Q C 2.370 178.359 176.000 -0.019 0.000 0.970 79 Q CA 1.133 56.935 55.803 -0.002 0.000 0.855 79 Q CB -0.065 28.669 28.738 -0.006 0.000 0.911 79 Q HN 0.517 nan 8.270 nan 0.000 0.438 80 L N -0.017 121.185 121.223 -0.034 0.000 2.027 80 L HA -0.166 4.325 4.340 0.252 0.000 0.206 80 L C 2.505 179.318 176.870 -0.094 0.000 1.074 80 L CA 0.999 55.800 54.840 -0.065 0.000 0.745 80 L CB -0.568 41.447 42.059 -0.075 0.000 0.898 80 L HN 0.210 nan 8.230 nan 0.000 0.433 81 A N -0.251 122.529 122.820 -0.066 0.000 1.902 81 A HA -0.272 4.199 4.320 0.252 0.000 0.217 81 A C 1.963 179.560 177.584 0.021 0.000 1.181 81 A CA 2.072 54.070 52.037 -0.066 0.000 0.623 81 A CB -0.585 18.470 19.000 0.093 0.000 0.818 81 A HN 0.422 nan 8.150 nan 0.000 0.443 82 D N -0.149 120.290 120.400 0.065 0.000 2.078 82 D HA -0.041 4.750 4.640 0.252 0.000 0.193 82 D C 2.108 178.326 176.300 -0.137 0.000 0.990 82 D CA 1.890 55.943 54.000 0.088 0.000 0.827 82 D CB -0.308 40.570 40.800 0.129 0.000 0.975 82 D HN 0.299 nan 8.370 nan 0.000 0.451 83 A N -0.495 122.269 122.820 -0.093 0.000 1.930 83 A HA -0.043 4.428 4.320 0.252 0.000 0.217 83 A C 2.079 179.565 177.584 -0.162 0.000 1.175 83 A CA 1.026 52.997 52.037 -0.109 0.000 0.627 83 A CB -0.451 18.513 19.000 -0.061 0.000 0.815 83 A HN 0.328 nan 8.150 nan 0.000 0.443 84 L N -0.719 120.398 121.223 -0.177 0.000 2.585 84 L HA 0.217 4.708 4.340 0.252 0.000 0.226 84 L C 2.438 179.171 176.870 -0.230 0.000 1.113 84 L CA 0.885 55.618 54.840 -0.177 0.000 0.876 84 L CB -0.517 41.446 42.059 -0.160 0.000 1.072 84 L HN 0.354 nan 8.230 nan 0.000 0.468 85 G N 1.227 109.847 108.800 -0.300 0.000 2.574 85 G HA2 -0.260 3.851 3.960 0.252 0.000 0.220 85 G HA3 -0.260 3.851 3.960 0.252 0.000 0.220 85 G C -0.614 174.278 174.900 -0.013 0.000 1.173 85 G CA 0.937 45.943 45.100 -0.157 0.000 0.772 85 G HN 0.297 nan 8.290 nan 0.000 0.585 86 P HA 0.012 nan 4.420 nan 0.000 0.221 86 P C 1.798 179.081 177.300 -0.028 0.000 1.145 86 P CA 1.348 64.442 63.100 -0.010 0.000 0.795 86 P CB 0.080 31.760 31.700 -0.033 0.000 0.775 87 S N -0.913 114.750 115.700 -0.062 0.000 2.524 87 S HA 0.148 4.769 4.470 0.252 0.000 0.216 87 S C 1.030 175.597 174.600 -0.055 0.000 0.987 87 S CA -0.138 58.027 58.200 -0.059 0.000 0.909 87 S CB -0.480 62.687 63.200 -0.056 0.000 0.781 87 S HN 0.195 nan 8.310 nan 0.000 0.521 88 I N -1.568 118.967 120.570 -0.059 0.000 2.740 88 I HA 0.472 4.793 4.170 0.252 0.000 0.303 88 I C 1.018 177.141 176.117 0.010 0.000 1.044 88 I CA -1.228 60.034 61.300 -0.063 0.000 1.064 88 I CB 1.660 39.557 38.000 -0.172 0.000 1.249 88 I HN 0.110 nan 8.210 nan 0.000 0.433 89 C N 2.770 122.077 119.300 0.012 0.000 2.634 89 C HA 0.502 5.113 4.460 0.252 0.000 0.268 89 C C 0.501 175.561 174.990 0.117 0.000 1.322 89 C CA -0.239 58.810 59.018 0.051 0.000 1.737 89 C CB -0.494 27.235 27.740 -0.018 0.000 1.976 89 C HN 0.860 nan 8.230 nan 0.000 0.547 90 M N 0.566 120.210 119.600 0.073 0.000 2.414 90 M HA 0.548 5.179 4.480 0.252 0.000 0.287 90 M C -2.356 173.933 176.300 -0.019 0.000 1.181 90 M CA -0.588 54.782 55.300 0.117 0.000 0.933 90 M CB 2.068 34.730 32.600 0.103 0.000 1.732 90 M HN 0.249 nan 8.290 nan 0.000 0.486 91 L N 4.045 125.281 121.223 0.022 0.000 2.325 91 L HA 0.581 5.072 4.340 0.252 0.000 0.281 91 L C -1.067 175.817 176.870 0.024 0.000 1.004 91 L CA -0.290 54.488 54.840 -0.103 0.000 0.823 91 L CB 1.305 43.208 42.059 -0.260 0.000 1.236 91 L HN 0.697 nan 8.230 nan 0.000 0.415 92 K N 3.332 123.685 120.400 -0.078 0.000 2.213 92 K HA 0.539 5.011 4.320 0.252 0.000 0.270 92 K C -0.804 175.632 176.600 -0.273 0.000 1.002 92 K CA -0.441 55.709 56.287 -0.229 0.000 0.868 92 K CB 1.128 33.403 32.500 -0.376 0.000 1.093 92 K HN 0.692 nan 8.250 nan 0.000 0.454 93 T N 0.650 115.037 114.554 -0.278 0.000 2.912 93 T HA 0.339 4.840 4.350 0.252 0.000 0.288 93 T C -0.538 173.947 174.700 -0.359 0.000 1.030 93 T CA -0.804 61.170 62.100 -0.211 0.000 1.020 93 T CB 1.113 69.954 68.868 -0.045 0.000 1.056 93 T HN 0.633 nan 8.240 nan 0.000 0.480 94 H N 0.979 119.962 119.070 -0.146 0.000 2.697 94 H HA 0.420 5.123 4.556 0.244 0.000 0.270 94 H C 1.015 176.219 175.328 -0.208 0.000 1.188 94 H CA -0.617 55.328 56.048 -0.172 0.000 1.322 94 H CB 1.347 31.020 29.762 -0.149 0.000 1.405 94 H HN 0.508 nan 8.280 nan 0.000 0.502 95 V N 2.316 122.113 119.914 -0.195 0.000 2.720 95 V HA -0.202 4.069 4.120 0.252 0.000 0.256 95 V C 1.398 177.074 176.094 -0.696 0.000 1.082 95 V CA 2.233 64.246 62.300 -0.478 0.000 1.101 95 V CB -0.109 31.321 31.823 -0.655 0.000 0.693 95 V HN 0.824 nan 8.190 nan 0.000 0.479 96 D N -1.126 118.979 120.400 -0.492 0.000 2.336 96 D HA -0.018 4.773 4.640 0.252 0.000 0.229 96 D C 1.395 177.675 176.300 -0.032 0.000 1.061 96 D CA 0.445 54.335 54.000 -0.184 0.000 0.875 96 D CB -0.040 40.752 40.800 -0.013 0.000 0.904 96 D HN 0.548 nan 8.370 nan 0.000 0.525 97 I N -0.347 120.190 120.570 -0.055 0.000 4.139 97 I HA 0.110 4.431 4.170 0.252 0.000 0.335 97 I C 0.581 176.705 176.117 0.012 0.000 1.327 97 I CA -0.195 61.094 61.300 -0.018 0.000 1.112 97 I CB 0.865 38.845 38.000 -0.033 0.000 1.058 97 I HN -0.149 nan 8.210 nan 0.000 0.396 98 L N 2.387 123.622 121.223 0.020 0.000 2.385 98 L HA 0.124 4.615 4.340 0.252 0.000 0.281 98 L C 1.044 177.985 176.870 0.118 0.000 1.106 98 L CA -0.113 54.768 54.840 0.069 0.000 0.856 98 L CB 0.371 42.495 42.059 0.109 0.000 1.186 98 L HN 0.229 nan 8.230 nan 0.000 0.453 99 N N 1.943 120.692 118.700 0.083 0.000 2.309 99 N HA -0.126 4.765 4.740 0.252 0.000 0.182 99 N C 0.503 176.075 175.510 0.103 0.000 1.018 99 N CA 0.980 54.081 53.050 0.084 0.000 0.876 99 N CB 0.072 38.589 38.487 0.050 0.000 0.972 99 N HN 0.648 nan 8.380 nan 0.000 0.434 100 D N -1.026 119.435 120.400 0.102 0.000 2.696 100 D HA 0.011 4.802 4.640 0.252 0.000 0.269 100 D C -0.027 176.334 176.300 0.101 0.000 1.319 100 D CA -0.761 53.289 54.000 0.084 0.000 0.826 100 D CB -1.205 39.614 40.800 0.033 0.000 1.086 100 D HN 0.016 nan 8.370 nan 0.000 0.481 101 F N 2.866 122.845 119.950 0.048 0.000 2.629 101 F HA 0.271 5.000 4.527 0.337 0.000 0.377 101 F C 0.407 176.243 175.800 0.061 0.000 1.101 101 F CA 0.559 58.594 58.000 0.058 0.000 1.301 101 F CB 0.595 39.697 39.000 0.169 0.000 1.062 101 F HN 0.107 nan 8.300 nan 0.000 0.583 102 T N 3.352 117.309 114.554 -0.994 0.000 2.816 102 T HA 0.365 4.866 4.350 0.252 0.000 0.299 102 T C 0.446 174.446 174.700 -1.166 0.000 1.230 102 T CA -0.948 60.606 62.100 -0.910 0.000 1.007 102 T CB 1.060 69.714 68.868 -0.357 0.000 1.289 102 T HN 0.632 nan 8.240 nan 0.000 0.508 103 L N 0.406 121.265 121.223 -0.606 0.000 2.291 103 L HA 0.044 4.535 4.340 0.252 0.000 0.214 103 L C 1.882 178.608 176.870 -0.240 0.000 1.120 103 L CA 0.974 55.623 54.840 -0.319 0.000 0.799 103 L CB -0.395 41.649 42.059 -0.025 0.000 0.925 103 L HN 0.691 nan 8.230 nan 0.000 0.446 104 D N -0.410 119.852 120.400 -0.229 0.000 2.178 104 D HA -0.131 4.660 4.640 0.252 0.000 0.202 104 D C 2.320 178.514 176.300 -0.177 0.000 0.974 104 D CA 0.956 54.861 54.000 -0.158 0.000 0.841 104 D CB 0.025 40.753 40.800 -0.121 0.000 0.953 104 D HN 0.093 nan 8.370 nan 0.000 0.478 105 V N 1.193 120.953 119.914 -0.257 0.000 2.295 105 V HA -0.251 4.020 4.120 0.252 0.000 0.246 105 V C 2.398 178.357 176.094 -0.224 0.000 1.049 105 V CA 1.210 63.378 62.300 -0.220 0.000 1.024 105 V CB -0.327 31.349 31.823 -0.245 0.000 0.648 105 V HN 0.188 nan 8.190 nan 0.000 0.447 106 M N -0.073 119.330 119.600 -0.327 0.000 2.159 106 M HA -0.159 4.472 4.480 0.252 0.000 0.263 106 M C 2.104 178.312 176.300 -0.154 0.000 1.063 106 M CA 1.602 56.687 55.300 -0.359 0.000 1.110 106 M CB -1.377 30.835 32.600 -0.646 0.000 1.374 106 M HN 0.375 nan 8.290 nan 0.000 0.411 107 K N 0.590 120.927 120.400 -0.104 0.000 2.032 107 K HA -0.184 4.287 4.320 0.252 0.000 0.209 107 K C 1.734 178.312 176.600 -0.037 0.000 1.048 107 K CA 1.412 57.675 56.287 -0.040 0.000 0.927 107 K CB 0.068 32.545 32.500 -0.038 0.000 0.712 107 K HN 0.243 nan 8.250 nan 0.000 0.441 108 E N 0.920 121.089 120.200 -0.052 0.000 2.110 108 E HA -0.207 4.294 4.350 0.252 0.000 0.193 108 E C 2.089 178.684 176.600 -0.007 0.000 0.988 108 E CA 0.786 57.168 56.400 -0.031 0.000 0.804 108 E CB -0.325 29.355 29.700 -0.034 0.000 0.745 108 E HN 0.279 nan 8.360 nan 0.000 0.458 109 L N 1.014 122.228 121.223 -0.015 0.000 2.056 109 L HA -0.097 4.394 4.340 0.252 0.000 0.207 109 L C 2.261 179.160 176.870 0.048 0.000 1.078 109 L CA 1.201 56.067 54.840 0.043 0.000 0.749 109 L CB -0.350 41.711 42.059 0.004 0.000 0.901 109 L HN 0.013 nan 8.230 nan 0.000 0.433 110 I N -1.096 119.486 120.570 0.020 0.000 2.208 110 I HA -0.332 3.989 4.170 0.252 0.000 0.245 110 I C 2.197 178.280 176.117 -0.057 0.000 1.097 110 I CA 1.742 63.047 61.300 0.008 0.000 1.363 110 I CB -0.632 37.396 38.000 0.047 0.000 1.051 110 I HN 0.272 nan 8.210 nan 0.000 0.413 111 T N 1.251 115.778 114.554 -0.045 0.000 2.720 111 T HA -0.159 4.342 4.350 0.252 0.000 0.268 111 T C 1.906 176.541 174.700 -0.107 0.000 1.037 111 T CA 1.364 63.422 62.100 -0.068 0.000 1.144 111 T CB -0.360 68.480 68.868 -0.046 0.000 0.864 111 T HN 0.251 nan 8.240 nan 0.000 0.444 112 L N 0.726 121.919 121.223 -0.051 0.000 2.093 112 L HA -0.040 4.451 4.340 0.252 0.000 0.208 112 L C 3.074 179.772 176.870 -0.286 0.000 1.085 112 L CA 1.085 55.928 54.840 0.005 0.000 0.755 112 L CB -0.725 41.503 42.059 0.281 0.000 0.904 112 L HN 0.233 nan 8.230 nan 0.000 0.435 113 A N 0.283 122.733 122.820 -0.616 0.000 1.908 113 A HA -0.231 4.240 4.320 0.252 0.000 0.218 113 A C 2.357 179.523 177.584 -0.697 0.000 1.181 113 A CA 1.819 53.041 52.037 -1.359 0.000 0.627 113 A CB -0.331 18.244 19.000 -0.708 0.000 0.818 113 A HN 0.334 nan 8.150 nan 0.000 0.445 114 K N -1.023 119.159 120.400 -0.363 0.000 2.062 114 K HA -0.105 4.367 4.320 0.252 0.000 0.205 114 K C 2.245 178.721 176.600 -0.207 0.000 1.051 114 K CA 1.208 57.363 56.287 -0.221 0.000 0.941 114 K CB -0.502 31.913 32.500 -0.141 0.000 0.719 114 K HN 0.642 nan 8.250 nan 0.000 0.440 115 C N 1.119 120.269 119.300 -0.251 0.000 2.453 115 C HA -0.083 4.528 4.460 0.252 0.000 0.277 115 C C 2.354 177.159 174.990 -0.309 0.000 1.262 115 C CA 0.773 59.614 59.018 -0.295 0.000 1.718 115 C CB -0.838 26.669 27.740 -0.389 0.000 2.031 115 C HN 0.423 nan 8.230 nan 0.000 0.480 116 H N 0.099 119.125 119.070 -0.074 0.000 2.553 116 H HA 0.222 4.929 4.556 0.251 0.000 0.265 116 H C 0.284 175.626 175.328 0.022 0.000 0.964 116 H CA 0.876 56.942 56.048 0.031 0.000 1.156 116 H CB -0.337 29.555 29.762 0.218 0.000 1.411 116 H HN 0.666 nan 8.280 nan 0.000 0.558 117 E N 0.147 120.322 120.200 -0.042 0.000 2.484 117 E HA -0.174 4.327 4.350 0.252 0.000 0.181 117 E C -1.175 175.466 176.600 0.069 0.000 1.458 117 E CA 0.225 56.602 56.400 -0.038 0.000 0.667 117 E CB -1.651 28.059 29.700 0.018 0.000 1.125 117 E HN 0.350 nan 8.360 nan 0.000 0.384 118 F N -1.489 118.494 119.950 0.055 0.000 2.626 118 F HA 0.702 5.378 4.527 0.249 0.000 0.311 118 F C -0.587 175.244 175.800 0.052 0.000 1.088 118 F CA -1.522 56.504 58.000 0.043 0.000 0.949 118 F CB 1.011 40.037 39.000 0.044 0.000 1.322 118 F HN -0.078 nan 8.300 nan 0.000 0.461 119 L N 2.591 123.994 121.223 0.300 0.000 2.399 119 L HA 0.494 4.985 4.340 0.252 0.000 0.266 119 L C -0.295 176.796 176.870 0.368 0.000 1.114 119 L CA -0.863 54.112 54.840 0.226 0.000 0.804 119 L CB 1.535 43.669 42.059 0.125 0.000 1.146 119 L HN 0.595 nan 8.230 nan 0.000 0.451 120 I N 2.435 123.193 120.570 0.314 0.000 2.336 120 I HA 0.206 4.527 4.170 0.252 0.000 0.292 120 I C -0.755 175.582 176.117 0.367 0.000 0.991 120 I CA -0.220 61.304 61.300 0.374 0.000 1.227 120 I CB 1.307 39.558 38.000 0.419 0.000 1.366 120 I HN 0.311 nan 8.210 nan 0.000 0.466 121 F N 6.999 127.034 119.950 0.140 0.000 2.445 121 F HA 0.430 5.112 4.527 0.258 0.000 0.348 121 F C -0.164 175.672 175.800 0.059 0.000 1.125 121 F CA -1.588 56.444 58.000 0.054 0.000 0.983 121 F CB 1.111 40.108 39.000 -0.006 0.000 1.198 121 F HN 0.395 nan 8.300 nan 0.000 0.436 122 E N 3.787 124.134 120.200 0.245 0.000 2.152 122 E HA 0.127 4.628 4.350 0.252 0.000 0.285 122 E C -0.649 175.813 176.600 -0.229 0.000 1.043 122 E CA 0.036 56.435 56.400 -0.002 0.000 0.839 122 E CB 0.602 30.331 29.700 0.048 0.000 1.069 122 E HN 0.506 nan 8.360 nan 0.000 0.399 123 D N 3.733 123.794 120.400 -0.565 0.000 3.032 123 D HA 0.037 4.828 4.640 0.252 0.000 0.241 123 D C 0.859 177.019 176.300 -0.234 0.000 1.196 123 D CA -0.037 53.588 54.000 -0.625 0.000 0.927 123 D CB -0.057 40.161 40.800 -0.970 0.000 1.129 123 D HN 0.307 nan 8.370 nan 0.000 0.458 124 R N 1.461 121.827 120.500 -0.224 0.000 2.189 124 R HA 0.023 4.514 4.340 0.252 0.000 0.218 124 R C 0.456 176.544 176.300 -0.353 0.000 1.074 124 R CA 0.543 56.421 56.100 -0.371 0.000 0.991 124 R CB -0.324 29.545 30.300 -0.719 0.000 0.883 124 R HN 0.087 nan 8.270 nan 0.000 0.457 125 K N 0.140 120.428 120.400 -0.185 0.000 3.156 125 K HA -0.204 4.267 4.320 0.252 0.000 0.266 125 K C -0.877 175.754 176.600 0.052 0.000 0.966 125 K CA 0.530 56.788 56.287 -0.047 0.000 0.719 125 K CB -1.933 30.605 32.500 0.063 0.000 1.333 125 K HN 0.149 nan 8.250 nan 0.000 0.468 126 F N 0.647 120.634 119.950 0.062 0.000 2.635 126 F HA -0.067 4.616 4.527 0.260 0.000 0.379 126 F C 1.249 177.124 175.800 0.125 0.000 1.094 126 F CA 0.935 58.974 58.000 0.064 0.000 1.300 126 F CB 0.510 39.507 39.000 -0.006 0.000 1.035 126 F HN 0.287 nan 8.300 nan 0.000 0.581 127 A N 2.846 125.824 122.820 0.264 0.000 3.399 127 A HA 0.400 4.871 4.320 0.252 0.000 0.262 127 A C -1.031 176.628 177.584 0.125 0.000 1.145 127 A CA -0.466 51.684 52.037 0.189 0.000 0.916 127 A CB 0.045 19.125 19.000 0.133 0.000 1.360 127 A HN 0.642 nan 8.150 nan 0.000 0.628 128 D N 0.138 120.613 120.400 0.126 0.000 2.677 128 D HA 0.435 5.226 4.640 0.252 0.000 0.298 128 D C 0.072 176.410 176.300 0.064 0.000 1.250 128 D CA -0.352 53.701 54.000 0.089 0.000 0.888 128 D CB 1.650 42.514 40.800 0.106 0.000 1.397 128 D HN 0.588 nan 8.370 nan 0.000 0.461 129 I N -1.133 119.464 120.570 0.045 0.000 2.938 129 I HA 0.367 4.688 4.170 0.252 0.000 0.285 129 I C 1.458 177.585 176.117 0.016 0.000 1.182 129 I CA -0.052 61.263 61.300 0.026 0.000 1.388 129 I CB 0.572 38.585 38.000 0.021 0.000 1.390 129 I HN 0.407 nan 8.210 nan 0.000 0.600 130 G N 3.154 111.953 108.800 -0.001 0.000 2.469 130 G HA2 -0.370 3.741 3.960 0.252 0.000 0.219 130 G HA3 -0.370 3.741 3.960 0.252 0.000 0.219 130 G C 1.278 176.169 174.900 -0.015 0.000 1.150 130 G CA 1.453 46.540 45.100 -0.021 0.000 0.763 130 G HN 0.895 nan 8.290 nan 0.000 0.561 131 N N -0.127 118.572 118.700 -0.002 0.000 2.120 131 N HA -0.093 4.798 4.740 0.252 0.000 0.188 131 N C 2.235 177.754 175.510 0.014 0.000 1.024 131 N CA 2.039 55.090 53.050 0.002 0.000 0.852 131 N CB -0.259 38.231 38.487 0.006 0.000 1.003 131 N HN 0.248 nan 8.380 nan 0.000 0.424 132 T N -0.296 114.274 114.554 0.026 0.000 2.770 132 T HA -0.092 4.409 4.350 0.252 0.000 0.263 132 T C 1.998 176.737 174.700 0.064 0.000 1.039 132 T CA 1.476 63.604 62.100 0.047 0.000 1.142 132 T CB -0.511 68.391 68.868 0.057 0.000 0.868 132 T HN 0.306 nan 8.240 nan 0.000 0.435 133 V N 1.420 121.362 119.914 0.047 0.000 2.490 133 V HA -0.115 4.156 4.120 0.252 0.000 0.250 133 V C 2.326 178.395 176.094 -0.042 0.000 1.061 133 V CA 1.945 64.255 62.300 0.018 0.000 1.064 133 V CB -0.921 30.848 31.823 -0.091 0.000 0.670 133 V HN 0.424 nan 8.190 nan 0.000 0.461 134 K N 1.135 121.522 120.400 -0.022 0.000 2.063 134 K HA -0.259 4.212 4.320 0.252 0.000 0.208 134 K C 2.223 178.851 176.600 0.048 0.000 1.048 134 K CA 2.281 58.573 56.287 0.008 0.000 0.928 134 K CB -0.277 32.214 32.500 -0.015 0.000 0.713 134 K HN 0.572 nan 8.250 nan 0.000 0.442 135 K N 0.289 120.721 120.400 0.053 0.000 2.103 135 K HA -0.101 4.370 4.320 0.252 0.000 0.204 135 K C 2.311 178.982 176.600 0.118 0.000 1.052 135 K CA 1.421 57.746 56.287 0.064 0.000 0.945 135 K CB 0.000 32.531 32.500 0.051 0.000 0.722 135 K HN 0.309 nan 8.250 nan 0.000 0.443 136 Q N -0.541 119.367 119.800 0.180 0.000 2.224 136 Q HA -0.157 4.334 4.340 0.252 0.000 0.203 136 Q C 1.580 177.837 176.000 0.428 0.000 0.970 136 Q CA 1.090 57.068 55.803 0.293 0.000 0.865 136 Q CB -0.010 28.961 28.738 0.389 0.000 0.922 136 Q HN 0.336 nan 8.270 nan 0.000 0.445 137 Y N 0.898 121.293 120.300 0.158 0.000 2.301 137 Y HA 0.019 4.715 4.550 0.243 0.000 0.295 137 Y C 1.890 177.819 175.900 0.048 0.000 1.119 137 Y CA 0.965 59.131 58.100 0.109 0.000 1.162 137 Y CB 0.194 38.548 38.460 -0.177 0.000 1.046 137 Y HN -0.003 nan 8.280 nan 0.000 0.538 138 E N -0.408 119.785 120.200 -0.012 0.000 2.122 138 E HA 0.122 4.623 4.350 0.252 0.000 0.190 138 E C 1.160 177.752 176.600 -0.013 0.000 0.977 138 E CA 0.638 56.965 56.400 -0.122 0.000 0.820 138 E CB -0.110 29.532 29.700 -0.097 0.000 0.770 138 E HN 0.465 nan 8.360 nan 0.000 0.462 139 G N -0.930 107.901 108.800 0.052 0.000 3.122 139 G HA2 0.505 4.616 3.960 0.252 0.000 0.180 139 G HA3 0.505 4.616 3.960 0.252 0.000 0.180 139 G C 0.255 175.199 174.900 0.074 0.000 1.279 139 G CA -0.153 44.980 45.100 0.056 0.000 0.987 139 G HN 0.461 nan 8.290 nan 0.000 0.589 140 G N -0.996 107.826 108.800 0.037 0.000 2.601 140 G HA2 -0.176 3.936 3.960 0.252 0.000 0.252 140 G HA3 -0.176 3.936 3.960 0.252 0.000 0.252 140 G C 0.799 175.688 174.900 -0.019 0.000 1.294 140 G CA 0.185 45.278 45.100 -0.013 0.000 0.912 140 G HN 0.749 nan 8.290 nan 0.000 0.574 141 I N -0.083 120.394 120.570 -0.155 0.000 2.439 141 I HA 0.085 4.406 4.170 0.252 0.000 0.251 141 I C 2.686 178.884 176.117 0.134 0.000 1.139 141 I CA 1.340 62.583 61.300 -0.094 0.000 1.438 141 I CB -1.190 36.646 38.000 -0.273 0.000 1.085 141 I HN 0.395 nan 8.210 nan 0.000 0.427 142 F N 1.463 121.494 119.950 0.134 0.000 2.335 142 F HA 0.050 4.550 4.527 -0.045 0.000 0.296 142 F C 1.241 177.307 175.800 0.444 0.000 1.091 142 F CA -0.207 57.884 58.000 0.152 0.000 1.399 142 F CB -0.784 38.196 39.000 -0.034 0.000 1.067 142 F HN 0.026 nan 8.300 nan 0.000 0.520 143 K N 0.478 121.124 120.400 0.410 0.000 3.278 143 K HA -0.249 4.222 4.320 0.252 0.000 0.270 143 K C 0.996 177.647 176.600 0.086 0.000 0.955 143 K CA 0.183 56.617 56.287 0.244 0.000 0.723 143 K CB -1.908 30.744 32.500 0.253 0.000 1.382 143 K HN 0.336 nan 8.250 nan 0.000 0.461 144 I N 0.290 120.863 120.570 0.004 0.000 2.145 144 I HA -0.371 3.950 4.170 0.252 0.000 0.244 144 I C 2.536 178.226 176.117 -0.712 0.000 1.075 144 I CA 1.965 62.955 61.300 -0.517 0.000 1.332 144 I CB -0.279 37.688 38.000 -0.053 0.000 1.033 144 I HN 0.596 nan 8.210 nan 0.000 0.410 145 A N 0.412 122.963 122.820 -0.447 0.000 2.024 145 A HA -0.222 4.249 4.320 0.252 0.000 0.220 145 A C 2.426 179.824 177.584 -0.309 0.000 1.164 145 A CA 2.007 53.717 52.037 -0.546 0.000 0.643 145 A CB -0.789 17.639 19.000 -0.954 0.000 0.806 145 A HN 0.570 nan 8.150 nan 0.000 0.451 146 S N -1.025 114.539 115.700 -0.226 0.000 2.474 146 S HA -0.103 4.518 4.470 0.252 0.000 0.235 146 S C 1.516 176.180 174.600 0.108 0.000 0.997 146 S CA 0.972 59.160 58.200 -0.020 0.000 0.949 146 S CB -0.581 62.684 63.200 0.109 0.000 0.766 146 S HN 0.993 nan 8.310 nan 0.000 0.517 147 W N -0.140 121.224 121.300 0.107 0.000 2.520 147 W HA 0.643 5.436 4.660 0.221 0.000 0.272 147 W C 0.066 176.664 176.519 0.130 0.000 0.984 147 W CA -0.270 57.142 57.345 0.112 0.000 1.314 147 W CB -0.030 29.506 29.460 0.128 0.000 0.945 147 W HN 0.309 nan 8.180 nan 0.000 0.596 148 A N 2.762 125.494 122.820 -0.147 0.000 2.276 148 A HA 0.256 4.727 4.320 0.252 0.000 0.300 148 A C 0.965 178.604 177.584 0.091 0.000 1.235 148 A CA -0.103 51.935 52.037 0.000 0.000 0.867 148 A CB 0.480 19.302 19.000 -0.296 0.000 1.137 148 A HN 0.126 nan 8.150 nan 0.000 0.527 149 D N 1.611 122.100 120.400 0.149 0.000 2.144 149 D HA -0.035 4.756 4.640 0.252 0.000 0.199 149 D C 0.294 176.627 176.300 0.055 0.000 0.984 149 D CA 1.514 55.577 54.000 0.104 0.000 0.834 149 D CB 0.138 40.995 40.800 0.095 0.000 0.955 149 D HN 0.511 nan 8.370 nan 0.000 0.465 150 L N 0.097 121.355 121.223 0.059 0.000 2.388 150 L HA 0.418 4.909 4.340 0.252 0.000 0.264 150 L C -0.351 176.580 176.870 0.101 0.000 0.998 150 L CA -0.959 53.846 54.840 -0.058 0.000 0.817 150 L CB 2.761 44.647 42.059 -0.288 0.000 1.338 150 L HN -0.235 nan 8.230 nan 0.000 0.414 151 V N -1.439 118.471 119.914 -0.007 0.000 3.141 151 V HA 0.749 5.020 4.120 0.252 0.000 0.312 151 V C -1.283 174.847 176.094 0.060 0.000 1.157 151 V CA -0.746 61.640 62.300 0.143 0.000 1.041 151 V CB 2.067 33.926 31.823 0.060 0.000 1.071 151 V HN 0.889 nan 8.190 nan 0.000 0.441 152 N N 0.395 119.216 118.700 0.201 0.000 2.381 152 N HA 0.895 5.786 4.740 0.252 0.000 0.294 152 N C -0.757 174.802 175.510 0.082 0.000 1.216 152 N CA -0.303 52.785 53.050 0.064 0.000 0.803 152 N CB 2.131 40.700 38.487 0.136 0.000 1.372 152 N HN 1.453 nan 8.380 nan 0.000 0.500 153 A N -0.156 122.656 122.820 -0.013 0.000 2.486 153 A HA 0.492 4.963 4.320 0.252 0.000 0.300 153 A C -1.145 176.413 177.584 -0.044 0.000 1.048 153 A CA -0.736 51.326 52.037 0.041 0.000 0.696 153 A CB 0.900 19.927 19.000 0.047 0.000 1.278 153 A HN 0.735 nan 8.150 nan 0.000 0.405 154 H N 1.075 120.207 119.070 0.103 0.000 2.615 154 H HA 0.263 4.968 4.556 0.248 0.000 0.363 154 H C 1.276 176.647 175.328 0.072 0.000 1.148 154 H CA 0.890 57.008 56.048 0.117 0.000 1.401 154 H CB 1.759 31.603 29.762 0.138 0.000 1.461 154 H HN 0.617 nan 8.280 nan 0.000 0.588 155 V N 0.511 120.535 119.914 0.183 0.000 3.647 155 V HA -0.011 4.261 4.120 0.252 0.000 0.279 155 V C 2.001 178.068 176.094 -0.044 0.000 1.314 155 V CA 0.293 62.590 62.300 -0.005 0.000 1.125 155 V CB -0.369 31.371 31.823 -0.138 0.000 0.907 155 V HN 0.467 nan 8.190 nan 0.000 0.434 156 V N 2.347 122.317 119.914 0.092 0.000 2.453 156 V HA -0.110 4.161 4.120 0.252 0.000 0.252 156 V C 0.469 176.589 176.094 0.044 0.000 1.068 156 V CA 2.945 65.305 62.300 0.098 0.000 1.070 156 V CB -1.029 30.925 31.823 0.218 0.000 0.664 156 V HN 0.633 nan 8.190 nan 0.000 0.461 157 P HA 0.254 nan 4.420 nan 0.000 0.237 157 P C 0.646 177.949 177.300 0.005 0.000 1.178 157 P CA 1.193 64.310 63.100 0.028 0.000 0.766 157 P CB -0.440 31.284 31.700 0.039 0.000 0.876 158 G N -0.101 108.689 108.800 -0.017 0.000 2.757 158 G HA2 -0.189 3.922 3.960 0.252 0.000 0.638 158 G HA3 -0.189 3.922 3.960 0.252 0.000 0.638 158 G C 0.948 175.830 174.900 -0.031 0.000 1.344 158 G CA -0.075 45.010 45.100 -0.025 0.000 0.855 158 G HN 0.194 nan 8.290 nan 0.000 0.537 159 S N -0.693 114.994 115.700 -0.023 0.000 2.469 159 S HA 0.086 4.708 4.470 0.252 0.000 0.238 159 S C 2.581 177.132 174.600 -0.082 0.000 0.998 159 S CA 1.727 59.892 58.200 -0.057 0.000 0.957 159 S CB -0.430 62.804 63.200 0.056 0.000 0.764 159 S HN 2.246 nan 8.310 nan 0.000 0.514 160 G N 1.385 110.166 108.800 -0.032 0.000 2.475 160 G HA2 -0.195 3.916 3.960 0.252 0.000 0.220 160 G HA3 -0.195 3.916 3.960 0.252 0.000 0.220 160 G C 1.407 176.275 174.900 -0.054 0.000 1.125 160 G CA 0.851 45.933 45.100 -0.030 0.000 0.755 160 G HN 0.498 nan 8.290 nan 0.000 0.565 161 V N 0.403 120.285 119.914 -0.052 0.000 2.332 161 V HA -0.176 4.095 4.120 0.252 0.000 0.248 161 V C 2.964 178.999 176.094 -0.100 0.000 1.055 161 V CA 2.100 64.368 62.300 -0.054 0.000 1.038 161 V CB -0.169 31.649 31.823 -0.007 0.000 0.651 161 V HN 0.234 nan 8.190 nan 0.000 0.450 162 V N -0.222 119.603 119.914 -0.149 0.000 2.379 162 V HA -0.210 4.061 4.120 0.252 0.000 0.245 162 V C 2.427 178.420 176.094 -0.169 0.000 1.044 162 V CA 2.252 64.447 62.300 -0.175 0.000 1.036 162 V CB -0.788 30.789 31.823 -0.409 0.000 0.664 162 V HN 0.525 nan 8.190 nan 0.000 0.453 163 K N 0.724 121.021 120.400 -0.173 0.000 2.057 163 K HA -0.103 4.368 4.320 0.252 0.000 0.207 163 K C 2.280 178.817 176.600 -0.104 0.000 1.049 163 K CA 1.549 57.785 56.287 -0.084 0.000 0.931 163 K CB -0.712 31.783 32.500 -0.007 0.000 0.714 163 K HN 0.535 nan 8.250 nan 0.000 0.440 164 G N 1.372 110.115 108.800 -0.096 0.000 2.421 164 G HA2 -0.226 3.885 3.960 0.252 0.000 0.216 164 G HA3 -0.226 3.885 3.960 0.252 0.000 0.216 164 G C 1.488 176.313 174.900 -0.124 0.000 1.171 164 G CA 0.635 45.679 45.100 -0.093 0.000 0.775 164 G HN 0.084 nan 8.290 nan 0.000 0.543 165 L N 0.863 121.987 121.223 -0.165 0.000 2.046 165 L HA -0.152 4.339 4.340 0.252 0.000 0.208 165 L C 3.264 179.937 176.870 -0.328 0.000 1.077 165 L CA 1.727 56.468 54.840 -0.165 0.000 0.747 165 L CB -0.593 41.350 42.059 -0.194 0.000 0.896 165 L HN 0.480 nan 8.230 nan 0.000 0.432 166 Q N 0.262 119.650 119.800 -0.686 0.000 2.170 166 Q HA -0.249 4.242 4.340 0.252 0.000 0.203 166 Q C 1.644 177.341 176.000 -0.505 0.000 0.976 166 Q CA 1.609 56.734 55.803 -1.130 0.000 0.858 166 Q CB -0.411 27.825 28.738 -0.836 0.000 0.907 166 Q HN 0.535 nan 8.270 nan 0.000 0.433 167 E N 0.387 120.422 120.200 -0.274 0.000 2.267 167 E HA -0.138 4.363 4.350 0.252 0.000 0.197 167 E C 1.834 178.350 176.600 -0.141 0.000 0.998 167 E CA 1.396 57.700 56.400 -0.160 0.000 0.830 167 E CB 0.202 29.841 29.700 -0.102 0.000 0.751 167 E HN 0.302 nan 8.360 nan 0.000 0.491 168 V N -0.505 119.323 119.914 -0.144 0.000 2.672 168 V HA 0.016 4.287 4.120 0.252 0.000 0.242 168 V C 2.189 178.198 176.094 -0.141 0.000 1.059 168 V CA 1.431 63.644 62.300 -0.145 0.000 1.081 168 V CB -0.084 31.627 31.823 -0.186 0.000 0.752 168 V HN 0.311 nan 8.190 nan 0.000 0.472 169 G N 0.080 108.828 108.800 -0.087 0.000 2.394 169 G HA2 -0.125 3.986 3.960 0.252 0.000 0.215 169 G HA3 -0.125 3.986 3.960 0.252 0.000 0.215 169 G C 1.582 176.526 174.900 0.073 0.000 1.165 169 G CA 0.664 45.834 45.100 0.117 0.000 0.784 169 G HN 0.392 nan 8.290 nan 0.000 0.535 170 L N 0.909 122.056 121.223 -0.127 0.000 1.989 170 L HA -0.073 4.418 4.340 0.252 0.000 0.211 170 L C 0.290 177.174 176.870 0.022 0.000 1.071 170 L CA 1.357 56.178 54.840 -0.031 0.000 0.749 170 L CB -1.328 40.668 42.059 -0.105 0.000 0.890 170 L HN 0.167 nan 8.230 nan 0.000 0.431 171 P HA -0.199 nan 4.420 nan 0.000 0.217 171 P C 1.567 178.960 177.300 0.155 0.000 1.151 171 P CA 1.523 64.661 63.100 0.063 0.000 0.849 171 P CB 0.039 31.740 31.700 0.002 0.000 0.787 172 L N -3.004 118.291 121.223 0.121 0.000 2.592 172 L HA 0.111 4.602 4.340 0.252 0.000 0.227 172 L C 0.297 177.331 176.870 0.273 0.000 1.127 172 L CA 0.102 55.023 54.840 0.134 0.000 0.884 172 L CB -0.939 41.140 42.059 0.033 0.000 1.065 172 L HN 0.215 nan 8.230 nan 0.000 0.457 173 H N -0.299 118.830 119.070 0.098 0.000 2.839 173 H HA -0.114 4.593 4.556 0.251 0.000 0.298 173 H C 0.213 175.668 175.328 0.212 0.000 1.224 173 H CA -0.205 55.928 56.048 0.141 0.000 1.144 173 H CB -0.653 29.158 29.762 0.082 0.000 1.372 173 H HN 0.294 nan 8.280 nan 0.000 0.408 174 R N 0.396 121.097 120.500 0.335 0.000 2.607 174 R HA 0.657 5.148 4.340 0.252 0.000 0.261 174 R C 0.951 177.371 176.300 0.200 0.000 1.051 174 R CA 0.019 56.291 56.100 0.285 0.000 1.110 174 R CB 1.071 31.589 30.300 0.362 0.000 1.158 174 R HN 0.285 nan 8.270 nan 0.000 0.543 175 G N -1.120 107.597 108.800 -0.138 0.000 2.569 175 G HA2 0.514 4.626 3.960 0.252 0.000 0.300 175 G HA3 0.514 4.626 3.960 0.252 0.000 0.300 175 G C -1.356 173.081 174.900 -0.771 0.000 1.269 175 G CA -0.329 44.402 45.100 -0.615 0.000 0.959 175 G HN 0.573 nan 8.290 nan 0.000 0.478 176 C N 0.685 119.350 119.300 -1.059 0.000 2.712 176 C HA 0.821 5.432 4.460 0.252 0.000 0.308 176 C C -0.570 174.042 174.990 -0.631 0.000 1.201 176 C CA -0.721 57.773 59.018 -0.874 0.000 1.554 176 C CB 0.228 27.235 27.740 -1.222 0.000 2.117 176 C HN 0.639 nan 8.230 nan 0.000 0.480 177 L N 5.209 126.140 121.223 -0.488 0.000 2.334 177 L HA 0.608 5.099 4.340 0.252 0.000 0.276 177 L C -0.442 176.244 176.870 -0.307 0.000 1.014 177 L CA -0.487 54.090 54.840 -0.438 0.000 0.815 177 L CB 1.343 43.153 42.059 -0.414 0.000 1.268 177 L HN 0.499 nan 8.230 nan 0.000 0.428 178 L N 3.648 124.688 121.223 -0.304 0.000 2.322 178 L HA 0.482 4.973 4.340 0.252 0.000 0.279 178 L C -0.307 176.576 176.870 0.022 0.000 1.036 178 L CA -0.651 54.115 54.840 -0.123 0.000 0.807 178 L CB 1.984 43.989 42.059 -0.090 0.000 1.226 178 L HN 0.491 nan 8.230 nan 0.000 0.433 179 I N 2.458 123.034 120.570 0.010 0.000 2.278 179 I HA 0.119 4.440 4.170 0.252 0.000 0.296 179 I C 1.057 177.290 176.117 0.193 0.000 1.121 179 I CA 0.146 61.475 61.300 0.048 0.000 1.267 179 I CB 1.274 39.177 38.000 -0.161 0.000 1.447 179 I HN 0.780 nan 8.210 nan 0.000 0.509 180 A N 5.433 128.368 122.820 0.191 0.000 1.984 180 A HA 0.160 4.631 4.320 0.252 0.000 0.214 180 A C 0.762 178.438 177.584 0.154 0.000 1.173 180 A CA 0.842 52.971 52.037 0.154 0.000 0.673 180 A CB 0.144 19.117 19.000 -0.045 0.000 0.830 180 A HN 0.656 nan 8.150 nan 0.000 0.453 181 E N -1.276 118.990 120.200 0.110 0.000 2.383 181 E HA 0.598 5.100 4.350 0.252 0.000 0.275 181 E C -1.307 175.331 176.600 0.063 0.000 0.918 181 E CA -0.556 55.884 56.400 0.067 0.000 0.764 181 E CB 1.912 31.634 29.700 0.037 0.000 1.252 181 E HN 0.253 nan 8.360 nan 0.000 0.449 182 M N 0.824 120.443 119.600 0.030 0.000 2.644 182 M HA 0.235 4.866 4.480 0.252 0.000 0.316 182 M C 0.838 177.140 176.300 0.003 0.000 1.200 182 M CA -0.551 54.767 55.300 0.030 0.000 0.944 182 M CB 1.900 34.518 32.600 0.030 0.000 1.691 182 M HN 0.630 nan 8.290 nan 0.000 0.471 183 S N -1.009 114.688 115.700 -0.005 0.000 2.528 183 S HA 0.064 4.685 4.470 0.252 0.000 0.219 183 S C 0.605 175.164 174.600 -0.067 0.000 0.985 183 S CA -0.201 57.980 58.200 -0.031 0.000 0.914 183 S CB -0.340 62.839 63.200 -0.036 0.000 0.776 183 S HN 0.712 nan 8.310 nan 0.000 0.526 184 S N 1.591 117.254 115.700 -0.061 0.000 2.616 184 S HA 0.469 5.090 4.470 0.252 0.000 0.277 184 S C -0.083 174.477 174.600 -0.066 0.000 1.234 184 S CA -0.661 57.493 58.200 -0.077 0.000 1.028 184 S CB 0.631 63.791 63.200 -0.067 0.000 0.988 184 S HN 0.223 nan 8.310 nan 0.000 0.522 185 T N 2.066 116.579 114.554 -0.068 0.000 2.867 185 T HA 0.461 4.962 4.350 0.252 0.000 0.297 185 T C 1.481 176.150 174.700 -0.053 0.000 0.989 185 T CA 0.762 62.829 62.100 -0.055 0.000 1.159 185 T CB -0.021 68.817 68.868 -0.050 0.000 0.928 185 T HN 1.562 nan 8.240 nan 0.000 0.538 186 G N 2.688 111.458 108.800 -0.050 0.000 2.176 186 G HA2 -0.293 3.818 3.960 0.252 0.000 0.253 186 G HA3 -0.293 3.818 3.960 0.252 0.000 0.253 186 G C 0.449 175.307 174.900 -0.069 0.000 0.979 186 G CA 0.168 45.236 45.100 -0.053 0.000 0.641 186 G HN 1.094 nan 8.290 nan 0.000 0.530 187 S N -0.182 115.473 115.700 -0.074 0.000 2.593 187 S HA 0.251 4.872 4.470 0.252 0.000 0.300 187 S C 1.565 176.086 174.600 -0.131 0.000 1.267 187 S CA 0.500 58.641 58.200 -0.099 0.000 1.065 187 S CB 0.200 63.352 63.200 -0.080 0.000 0.807 187 S HN 0.666 nan 8.310 nan 0.000 0.499 188 L N 3.926 125.029 121.223 -0.201 0.000 2.628 188 L HA 0.295 4.786 4.340 0.252 0.000 0.229 188 L C 1.452 178.067 176.870 -0.425 0.000 1.137 188 L CA -0.026 54.669 54.840 -0.242 0.000 0.909 188 L CB -0.418 41.510 42.059 -0.219 0.000 1.137 188 L HN 0.767 nan 8.230 nan 0.000 0.470 189 A N 1.309 123.861 122.820 -0.446 0.000 3.063 189 A HA 0.418 4.889 4.320 0.252 0.000 0.263 189 A C 0.541 178.059 177.584 -0.111 0.000 1.736 189 A CA -0.008 51.723 52.037 -0.509 0.000 1.408 189 A CB -0.953 17.890 19.000 -0.262 0.000 1.108 189 A HN 0.342 nan 8.150 nan 0.000 0.621 190 T N -3.439 111.084 114.554 -0.052 0.000 2.865 190 T HA 0.753 5.254 4.350 0.252 0.000 0.294 190 T C 0.847 175.587 174.700 0.068 0.000 1.119 190 T CA 0.127 62.234 62.100 0.012 0.000 1.007 190 T CB 1.231 70.087 68.868 -0.021 0.000 1.225 190 T HN 1.922 nan 8.240 nan 0.000 0.515 191 G N 1.660 110.486 108.800 0.043 0.000 2.660 191 G HA2 -0.361 3.750 3.960 0.252 0.000 0.321 191 G HA3 -0.361 3.750 3.960 0.252 0.000 0.321 191 G C 0.593 175.530 174.900 0.061 0.000 1.246 191 G CA 0.996 46.122 45.100 0.043 0.000 1.000 191 G HN 0.823 nan 8.290 nan 0.000 0.550 192 D N -0.655 119.786 120.400 0.067 0.000 2.178 192 D HA -0.027 4.764 4.640 0.252 0.000 0.201 192 D C 1.880 178.230 176.300 0.083 0.000 0.980 192 D CA 1.671 55.706 54.000 0.059 0.000 0.842 192 D CB -0.260 40.569 40.800 0.050 0.000 0.948 192 D HN 0.473 nan 8.370 nan 0.000 0.472 193 Y N 1.481 121.781 120.300 0.000 0.000 2.114 193 Y HA -0.275 4.425 4.550 0.250 0.000 0.284 193 Y C 2.407 178.308 175.900 0.001 0.000 1.143 193 Y CA 2.110 60.215 58.100 0.007 0.000 1.135 193 Y CB -0.383 38.084 38.460 0.011 0.000 0.980 193 Y HN -0.093 nan 8.280 nan 0.000 0.499 194 T N 0.656 115.361 114.554 0.251 0.000 2.720 194 T HA -0.221 4.280 4.350 0.252 0.000 0.268 194 T C 1.847 176.540 174.700 -0.011 0.000 1.037 194 T CA 1.840 64.006 62.100 0.110 0.000 1.144 194 T CB -0.295 68.607 68.868 0.057 0.000 0.864 194 T HN 0.337 nan 8.240 nan 0.000 0.444 195 R N 0.822 121.318 120.500 -0.005 0.000 2.091 195 R HA -0.007 4.484 4.340 0.252 0.000 0.238 195 R C 2.852 179.131 176.300 -0.035 0.000 1.136 195 R CA 1.284 57.368 56.100 -0.027 0.000 0.959 195 R CB -0.508 29.788 30.300 -0.007 0.000 0.856 195 R HN 0.391 nan 8.270 nan 0.000 0.437 196 A N 1.309 124.096 122.820 -0.055 0.000 1.883 196 A HA -0.161 4.310 4.320 0.252 0.000 0.217 196 A C 2.398 179.937 177.584 -0.075 0.000 1.186 196 A CA 1.753 53.740 52.037 -0.082 0.000 0.624 196 A CB -0.748 18.160 19.000 -0.153 0.000 0.822 196 A HN 0.411 nan 8.150 nan 0.000 0.444 197 A N -0.490 122.273 122.820 -0.096 0.000 1.873 197 A HA -0.110 4.361 4.320 0.252 0.000 0.218 197 A C 2.264 179.906 177.584 0.098 0.000 1.193 197 A CA 2.153 54.187 52.037 -0.005 0.000 0.629 197 A CB -1.158 17.860 19.000 0.030 0.000 0.826 197 A HN 0.473 nan 8.150 nan 0.000 0.447 198 V N -0.125 119.785 119.914 -0.007 0.000 2.295 198 V HA -0.284 3.987 4.120 0.252 0.000 0.246 198 V C 2.663 178.812 176.094 0.092 0.000 1.049 198 V CA 2.450 64.749 62.300 -0.001 0.000 1.024 198 V CB -0.853 30.881 31.823 -0.149 0.000 0.648 198 V HN 0.693 nan 8.190 nan 0.000 0.447 199 R N -0.379 120.153 120.500 0.054 0.000 2.083 199 R HA -0.203 4.288 4.340 0.252 0.000 0.237 199 R C 2.381 178.740 176.300 0.098 0.000 1.137 199 R CA 2.270 58.412 56.100 0.070 0.000 0.951 199 R CB -0.346 29.977 30.300 0.038 0.000 0.851 199 R HN 0.469 nan 8.270 nan 0.000 0.434 200 M N -0.162 119.489 119.600 0.086 0.000 2.117 200 M HA -0.145 4.486 4.480 0.252 0.000 0.262 200 M C 2.129 178.532 176.300 0.172 0.000 1.065 200 M CA 1.959 57.337 55.300 0.131 0.000 1.114 200 M CB -0.101 32.526 32.600 0.046 0.000 1.361 200 M HN 0.377 nan 8.290 nan 0.000 0.408 201 A N 0.247 123.110 122.820 0.072 0.000 1.883 201 A HA -0.224 4.247 4.320 0.252 0.000 0.217 201 A C 1.795 179.476 177.584 0.163 0.000 1.186 201 A CA 2.070 54.071 52.037 -0.060 0.000 0.624 201 A CB -0.872 17.821 19.000 -0.510 0.000 0.822 201 A HN 0.652 nan 8.150 nan 0.000 0.444 202 E N -0.281 120.063 120.200 0.239 0.000 2.085 202 E HA -0.220 4.281 4.350 0.252 0.000 0.194 202 E C 1.859 178.569 176.600 0.184 0.000 0.994 202 E CA 1.490 58.087 56.400 0.328 0.000 0.801 202 E CB -0.193 29.660 29.700 0.254 0.000 0.743 202 E HN 0.747 nan 8.360 nan 0.000 0.453 203 E N -0.471 119.803 120.200 0.123 0.000 2.427 203 E HA -0.087 4.414 4.350 0.252 0.000 0.196 203 E C 0.231 176.679 176.600 -0.254 0.000 1.028 203 E CA 0.586 56.960 56.400 -0.043 0.000 0.864 203 E CB 0.154 29.820 29.700 -0.056 0.000 0.813 203 E HN 0.362 nan 8.360 nan 0.000 0.514 204 H N -1.430 117.696 119.070 0.093 0.000 2.676 204 H HA 0.112 4.820 4.556 0.254 0.000 0.238 204 H C 0.919 176.331 175.328 0.139 0.000 1.276 204 H CA -0.079 56.032 56.048 0.105 0.000 0.983 204 H CB 0.573 30.398 29.762 0.104 0.000 2.000 204 H HN 0.028 nan 8.280 nan 0.000 0.584 205 S N 0.050 115.877 115.700 0.212 0.000 2.515 205 S HA -0.174 4.447 4.470 0.252 0.000 0.231 205 S C 1.792 176.507 174.600 0.192 0.000 0.987 205 S CA 0.752 59.081 58.200 0.215 0.000 0.936 205 S CB 0.117 63.404 63.200 0.145 0.000 0.766 205 S HN 0.628 nan 8.310 nan 0.000 0.528 206 E N 0.264 120.571 120.200 0.178 0.000 2.265 206 E HA -0.138 4.363 4.350 0.252 0.000 0.196 206 E C 1.336 178.162 176.600 0.376 0.000 0.996 206 E CA 0.870 57.380 56.400 0.183 0.000 0.832 206 E CB -0.366 29.396 29.700 0.103 0.000 0.756 206 E HN 0.670 nan 8.360 nan 0.000 0.491 207 F N 1.095 121.144 119.950 0.166 0.000 2.581 207 F HA 0.215 4.891 4.527 0.248 0.000 0.278 207 F C 0.454 176.222 175.800 -0.053 0.000 1.000 207 F CA -0.366 57.694 58.000 0.100 0.000 1.230 207 F CB 0.625 39.658 39.000 0.055 0.000 1.008 207 F HN -0.302 nan 8.300 nan 0.000 0.695 208 V N 3.707 123.567 119.914 -0.089 0.000 2.427 208 V HA 0.115 4.386 4.120 0.252 0.000 0.268 208 V C 1.291 177.272 176.094 -0.188 0.000 1.046 208 V CA 0.372 62.500 62.300 -0.287 0.000 0.970 208 V CB 0.672 32.373 31.823 -0.204 0.000 1.001 208 V HN 0.256 nan 8.190 nan 0.000 0.476 209 V N 2.413 122.109 119.914 -0.363 0.000 3.650 209 V HA 0.741 5.012 4.120 0.252 0.000 0.271 209 V C 0.763 176.752 176.094 -0.176 0.000 1.281 209 V CA 1.060 63.217 62.300 -0.239 0.000 1.120 209 V CB -0.255 31.338 31.823 -0.383 0.000 0.856 209 V HN 1.043 nan 8.190 nan 0.000 0.443 210 G N -0.302 108.205 108.800 -0.488 0.000 2.344 210 G HA2 0.412 4.523 3.960 0.252 0.000 0.282 210 G HA3 0.412 4.523 3.960 0.252 0.000 0.282 210 G C -1.683 172.546 174.900 -1.119 0.000 1.281 210 G CA -0.605 44.035 45.100 -0.766 0.000 0.877 210 G HN 0.188 nan 8.290 nan 0.000 0.494 211 F N -0.163 119.582 119.950 -0.343 0.000 2.577 211 F HA 0.676 5.354 4.527 0.252 0.000 0.318 211 F C 0.173 175.893 175.800 -0.132 0.000 1.065 211 F CA -1.127 56.728 58.000 -0.241 0.000 0.929 211 F CB 2.018 40.891 39.000 -0.213 0.000 1.237 211 F HN 0.147 nan 8.300 nan 0.000 0.468 212 I N 2.621 123.257 120.570 0.109 0.000 2.337 212 I HA 0.385 4.706 4.170 0.252 0.000 0.291 212 I C -0.005 176.203 176.117 0.151 0.000 1.046 212 I CA 0.009 61.377 61.300 0.114 0.000 1.324 212 I CB 0.110 38.158 38.000 0.081 0.000 1.409 212 I HN 0.714 nan 8.210 nan 0.000 0.494 213 S N 3.197 118.989 115.700 0.153 0.000 2.643 213 S HA 0.616 5.237 4.470 0.252 0.000 0.270 213 S C 0.402 175.061 174.600 0.099 0.000 1.166 213 S CA -0.322 57.950 58.200 0.121 0.000 0.815 213 S CB 1.505 64.782 63.200 0.129 0.000 1.139 213 S HN 0.609 nan 8.310 nan 0.000 0.472 214 G N -0.190 108.647 108.800 0.062 0.000 2.939 214 G HA2 0.492 4.603 3.960 0.252 0.000 0.210 214 G HA3 0.492 4.603 3.960 0.252 0.000 0.210 214 G C 0.090 175.012 174.900 0.037 0.000 1.160 214 G CA 0.202 45.332 45.100 0.050 0.000 0.770 214 G HN 0.793 nan 8.290 nan 0.000 0.543 215 S N -1.586 114.125 115.700 0.019 0.000 2.688 215 S HA 0.466 5.087 4.470 0.252 0.000 0.275 215 S C -0.681 173.841 174.600 -0.129 0.000 1.175 215 S CA -0.923 57.255 58.200 -0.036 0.000 0.818 215 S CB 1.731 64.903 63.200 -0.047 0.000 1.157 215 S HN 0.271 nan 8.310 nan 0.000 0.482 216 R N 1.403 121.739 120.500 -0.274 0.000 2.446 216 R HA 0.227 4.718 4.340 0.252 0.000 0.314 216 R C 0.639 176.765 176.300 -0.290 0.000 1.003 216 R CA 0.145 55.888 56.100 -0.594 0.000 1.018 216 R CB -0.036 30.037 30.300 -0.378 0.000 0.945 216 R HN 0.587 nan 8.270 nan 0.000 0.419 217 V N 0.325 120.141 119.914 -0.163 0.000 3.645 217 V HA 0.251 4.522 4.120 0.252 0.000 0.275 217 V C 0.282 176.316 176.094 -0.100 0.000 1.356 217 V CA 0.237 62.455 62.300 -0.137 0.000 1.051 217 V CB 0.805 32.445 31.823 -0.304 0.000 0.828 217 V HN 0.509 nan 8.190 nan 0.000 0.441 218 S N 0.063 115.836 115.700 0.122 0.000 2.538 218 S HA 0.615 5.236 4.470 0.252 0.000 0.288 218 S C 0.390 175.154 174.600 0.273 0.000 1.108 218 S CA -0.650 57.674 58.200 0.206 0.000 0.971 218 S CB 1.855 65.273 63.200 0.363 0.000 1.041 218 S HN 0.145 nan 8.310 nan 0.000 0.483 219 M N 2.622 122.338 119.600 0.193 0.000 2.562 219 M HA 0.155 4.786 4.480 0.252 0.000 0.257 219 M C 0.236 176.646 176.300 0.182 0.000 1.099 219 M CA 0.754 56.145 55.300 0.153 0.000 1.099 219 M CB -1.055 31.602 32.600 0.094 0.000 1.427 219 M HN 0.516 nan 8.290 nan 0.000 0.489 220 K N 2.061 122.615 120.400 0.257 0.000 2.312 220 K HA 0.134 4.605 4.320 0.252 0.000 0.287 220 K C -1.600 175.103 176.600 0.170 0.000 1.062 220 K CA -1.272 55.119 56.287 0.172 0.000 0.934 220 K CB 0.833 33.408 32.500 0.125 0.000 1.027 220 K HN -0.042 nan 8.250 nan 0.000 0.478 221 P HA -0.080 nan 4.420 nan 0.000 0.233 221 P C 0.069 177.405 177.300 0.059 0.000 1.167 221 P CA 0.861 64.031 63.100 0.116 0.000 0.770 221 P CB 0.391 32.144 31.700 0.088 0.000 0.837 222 E N -0.628 119.526 120.200 -0.076 0.000 2.338 222 E HA -0.009 4.492 4.350 0.252 0.000 0.197 222 E C 0.333 176.819 176.600 -0.189 0.000 1.007 222 E CA 0.507 56.798 56.400 -0.181 0.000 0.849 222 E CB -0.574 28.927 29.700 -0.333 0.000 0.774 222 E HN 0.368 nan 8.360 nan 0.000 0.506 223 F N 0.536 120.502 119.950 0.026 0.000 2.404 223 F HA 0.204 4.882 4.527 0.252 0.000 0.345 223 F C 0.212 175.961 175.800 -0.085 0.000 1.110 223 F CA -1.421 56.533 58.000 -0.076 0.000 1.130 223 F CB 0.713 39.702 39.000 -0.017 0.000 1.129 223 F HN -0.143 nan 8.300 nan 0.000 0.500 224 L N 4.013 125.258 121.223 0.036 0.000 2.418 224 L HA 0.239 4.730 4.340 0.252 0.000 0.265 224 L C -0.002 176.790 176.870 -0.130 0.000 1.143 224 L CA -0.503 54.329 54.840 -0.013 0.000 0.809 224 L CB 0.301 42.307 42.059 -0.088 0.000 1.124 224 L HN 0.480 nan 8.230 nan 0.000 0.456 225 H N 3.927 123.080 119.070 0.138 0.000 2.646 225 H HA 0.420 5.127 4.556 0.252 0.000 0.328 225 H C -1.076 174.304 175.328 0.087 0.000 0.998 225 H CA -0.680 55.459 56.048 0.151 0.000 1.225 225 H CB 1.746 31.607 29.762 0.165 0.000 1.457 225 H HN 0.258 nan 8.280 nan 0.000 0.505 226 L N 2.963 124.272 121.223 0.144 0.000 2.305 226 L HA 0.276 4.767 4.340 0.252 0.000 0.284 226 L C 0.353 177.300 176.870 0.128 0.000 1.013 226 L CA -0.201 54.699 54.840 0.100 0.000 0.819 226 L CB 1.849 43.925 42.059 0.028 0.000 1.227 226 L HN 0.510 nan 8.230 nan 0.000 0.417 227 T N 4.843 119.471 114.554 0.125 0.000 2.809 227 T HA 0.483 4.984 4.350 0.252 0.000 0.296 227 T C -2.553 172.210 174.700 0.105 0.000 1.015 227 T CA -1.129 61.041 62.100 0.116 0.000 0.954 227 T CB 1.455 70.392 68.868 0.115 0.000 0.950 227 T HN 0.276 nan 8.240 nan 0.000 0.450 228 P HA 0.482 nan 4.420 nan 0.000 0.281 228 P C 0.467 177.822 177.300 0.091 0.000 1.281 228 P CA -0.201 62.951 63.100 0.088 0.000 0.811 228 P CB 0.707 32.451 31.700 0.073 0.000 1.154 229 G N -1.544 107.325 108.800 0.115 0.000 2.303 229 G HA2 -0.073 4.038 3.960 0.252 0.000 0.260 229 G HA3 -0.073 4.038 3.960 0.252 0.000 0.260 229 G C -0.569 174.510 174.900 0.298 0.000 1.106 229 G CA -0.266 44.904 45.100 0.115 0.000 0.900 229 G HN 0.475 nan 8.290 nan 0.000 0.495 230 V N 0.098 120.228 119.914 0.359 0.000 2.531 230 V HA 0.796 5.067 4.120 0.252 0.000 0.301 230 V C 0.136 176.315 176.094 0.141 0.000 1.034 230 V CA -0.521 61.933 62.300 0.256 0.000 0.865 230 V CB 1.910 33.828 31.823 0.158 0.000 0.995 230 V HN 0.550 nan 8.190 nan 0.000 0.424 231 Q N 2.007 121.890 119.800 0.138 0.000 2.482 231 Q HA 0.510 5.001 4.340 0.252 0.000 0.286 231 Q C 0.272 176.375 176.000 0.171 0.000 1.007 231 Q CA -0.849 55.008 55.803 0.090 0.000 0.801 231 Q CB 2.878 31.398 28.738 -0.363 0.000 1.455 231 Q HN 0.581 nan 8.270 nan 0.000 0.398 232 L N 0.296 121.600 121.223 0.136 0.000 2.056 232 L HA -0.062 4.429 4.340 0.252 0.000 0.207 232 L C 0.399 177.267 176.870 -0.004 0.000 1.078 232 L CA 1.103 55.924 54.840 -0.032 0.000 0.749 232 L CB -0.029 41.903 42.059 -0.212 0.000 0.901 232 L HN 0.476 nan 8.230 nan 0.000 0.433 233 E N 1.095 121.294 120.200 -0.002 0.000 2.289 233 E HA 0.341 4.842 4.350 0.252 0.000 0.278 233 E C -0.091 176.537 176.600 0.047 0.000 1.032 233 E CA -0.121 56.286 56.400 0.011 0.000 0.854 233 E CB 1.315 31.015 29.700 0.000 0.000 1.046 233 E HN 0.137 nan 8.360 nan 0.000 0.409 234 A N 2.169 125.027 122.820 0.063 0.000 2.386 234 A HA 0.611 5.082 4.320 0.252 0.000 0.246 234 A C 0.810 178.466 177.584 0.120 0.000 1.089 234 A CA 0.766 52.864 52.037 0.101 0.000 0.790 234 A CB 0.352 19.396 19.000 0.074 0.000 1.042 234 A HN 0.734 nan 8.150 nan 0.000 0.497 235 G N -1.271 107.627 108.800 0.163 0.000 2.288 235 G HA2 0.591 4.702 3.960 0.252 0.000 0.227 235 G HA3 0.591 4.702 3.960 0.252 0.000 0.227 235 G C -0.084 174.947 174.900 0.217 0.000 1.339 235 G CA 0.192 45.391 45.100 0.165 0.000 1.057 235 G HN 2.446 nan 8.290 nan 0.000 0.470 236 G N -0.888 108.054 108.800 0.237 0.000 2.427 236 G HA2 0.703 4.814 3.960 0.252 0.000 0.306 236 G HA3 0.703 4.814 3.960 0.252 0.000 0.306 236 G C -1.507 173.475 174.900 0.136 0.000 1.280 236 G CA 1.029 46.170 45.100 0.068 0.000 0.837 236 G HN 1.514 nan 8.290 nan 0.000 0.482 237 D N -1.877 118.534 120.400 0.018 0.000 2.616 237 D HA 0.295 5.086 4.640 0.252 0.000 0.260 237 D C 1.036 177.343 176.300 0.012 0.000 1.158 237 D CA -0.418 53.614 54.000 0.055 0.000 1.085 237 D CB 0.357 41.195 40.800 0.064 0.000 1.222 237 D HN 0.319 nan 8.370 nan 0.000 0.626 238 N N -0.443 118.264 118.700 0.013 0.000 2.396 238 N HA -0.066 4.826 4.740 0.252 0.000 0.180 238 N C 0.962 176.464 175.510 -0.013 0.000 1.028 238 N CA 0.565 53.616 53.050 0.001 0.000 0.893 238 N CB 0.073 38.563 38.487 0.005 0.000 0.967 238 N HN 0.401 nan 8.380 nan 0.000 0.440 239 L N -0.214 120.996 121.223 -0.022 0.000 3.141 239 L HA 0.396 4.887 4.340 0.252 0.000 0.267 239 L C 0.834 177.675 176.870 -0.047 0.000 1.281 239 L CA -0.129 54.693 54.840 -0.031 0.000 1.037 239 L CB 0.313 42.355 42.059 -0.028 0.000 1.407 239 L HN 0.281 nan 8.230 nan 0.000 0.566 240 G N -0.126 108.641 108.800 -0.055 0.000 2.175 240 G HA2 -0.328 3.783 3.960 0.252 0.000 0.244 240 G HA3 -0.328 3.783 3.960 0.252 0.000 0.244 240 G C 0.280 175.113 174.900 -0.111 0.000 0.982 240 G CA 0.055 45.113 45.100 -0.071 0.000 0.641 240 G HN 0.412 nan 8.290 nan 0.000 0.527 241 Q N 1.001 120.710 119.800 -0.151 0.000 2.337 241 Q HA 0.555 5.046 4.340 0.252 0.000 0.270 241 Q C 0.290 176.068 176.000 -0.370 0.000 1.002 241 Q CA 0.702 56.335 55.803 -0.282 0.000 0.888 241 Q CB 0.297 28.813 28.738 -0.371 0.000 1.222 241 Q HN 0.582 nan 8.270 nan 0.000 0.400 242 Q N 2.818 122.380 119.800 -0.396 0.000 2.353 242 Q HA 0.403 4.894 4.340 0.252 0.000 0.268 242 Q C -1.323 174.448 176.000 -0.382 0.000 1.045 242 Q CA -0.582 55.038 55.803 -0.305 0.000 0.811 242 Q CB 1.815 30.474 28.738 -0.131 0.000 1.305 242 Q HN 0.646 nan 8.270 nan 0.000 0.447 243 Y N 0.884 121.199 120.300 0.025 0.000 2.377 243 Y HA 0.439 5.139 4.550 0.250 0.000 0.339 243 Y C 0.233 176.158 175.900 0.040 0.000 1.011 243 Y CA -0.813 57.309 58.100 0.036 0.000 1.093 243 Y CB 1.640 40.127 38.460 0.044 0.000 1.201 243 Y HN 0.521 nan 8.280 nan 0.000 0.455 244 N N 0.265 119.100 118.700 0.226 0.000 2.380 244 N HA 0.349 5.240 4.740 0.252 0.000 0.290 244 N C -1.117 174.485 175.510 0.152 0.000 1.236 244 N CA -0.630 52.509 53.050 0.148 0.000 0.780 244 N CB 2.108 40.655 38.487 0.100 0.000 1.438 244 N HN 0.636 nan 8.380 nan 0.000 0.491 245 S N -0.196 115.571 115.700 0.112 0.000 2.617 245 S HA 0.332 4.954 4.470 0.252 0.000 0.269 245 S C -1.851 172.818 174.600 0.116 0.000 1.292 245 S CA -0.878 57.386 58.200 0.106 0.000 1.010 245 S CB 1.775 65.013 63.200 0.063 0.000 0.944 245 S HN 0.262 nan 8.310 nan 0.000 0.536 246 P HA -0.187 nan 4.420 nan 0.000 0.215 246 P C 1.703 179.064 177.300 0.103 0.000 1.157 246 P CA 1.374 64.558 63.100 0.139 0.000 0.874 246 P CB -0.006 31.788 31.700 0.155 0.000 0.790 247 Q N -0.257 119.587 119.800 0.073 0.000 2.096 247 Q HA -0.271 4.221 4.340 0.252 0.000 0.204 247 Q C 2.193 178.222 176.000 0.049 0.000 0.982 247 Q CA 1.801 57.636 55.803 0.053 0.000 0.850 247 Q CB -0.286 28.471 28.738 0.032 0.000 0.901 247 Q HN 0.091 nan 8.270 nan 0.000 0.422 248 E N -0.435 119.797 120.200 0.053 0.000 2.047 248 E HA -0.131 4.370 4.350 0.252 0.000 0.191 248 E C 1.832 178.463 176.600 0.050 0.000 0.987 248 E CA 1.538 57.966 56.400 0.045 0.000 0.799 248 E CB -0.261 29.468 29.700 0.048 0.000 0.752 248 E HN 0.228 nan 8.360 nan 0.000 0.449 249 V N 0.628 120.584 119.914 0.070 0.000 2.323 249 V HA -0.170 4.101 4.120 0.252 0.000 0.244 249 V C 2.240 178.381 176.094 0.078 0.000 1.041 249 V CA 1.422 63.768 62.300 0.076 0.000 1.025 249 V CB -0.319 31.563 31.823 0.100 0.000 0.656 249 V HN 0.336 nan 8.190 nan 0.000 0.451 250 I N 0.440 121.067 120.570 0.096 0.000 2.339 250 I HA 0.022 4.343 4.170 0.252 0.000 0.245 250 I C 2.507 178.669 176.117 0.074 0.000 1.096 250 I CA 1.810 63.177 61.300 0.112 0.000 1.408 250 I CB -1.767 36.325 38.000 0.153 0.000 1.092 250 I HN 0.353 nan 8.210 nan 0.000 0.423 251 G N 0.855 109.687 108.800 0.052 0.000 2.395 251 G HA2 -0.126 3.985 3.960 0.252 0.000 0.214 251 G HA3 -0.126 3.985 3.960 0.252 0.000 0.214 251 G C 1.701 176.605 174.900 0.006 0.000 1.177 251 G CA 0.294 45.405 45.100 0.019 0.000 0.794 251 G HN 0.166 nan 8.290 nan 0.000 0.532 252 K N 0.075 120.482 120.400 0.012 0.000 2.276 252 K HA 0.230 4.701 4.320 0.252 0.000 0.198 252 K C 2.305 178.905 176.600 -0.001 0.000 1.052 252 K CA 0.195 56.484 56.287 0.003 0.000 0.984 252 K CB 0.072 32.575 32.500 0.006 0.000 0.836 252 K HN 0.157 nan 8.250 nan 0.000 0.490 253 R N -0.268 120.236 120.500 0.007 0.000 2.280 253 R HA 0.078 4.569 4.340 0.252 0.000 0.195 253 R C 0.652 176.936 176.300 -0.026 0.000 0.935 253 R CA 0.640 56.736 56.100 -0.006 0.000 1.033 253 R CB 0.348 30.652 30.300 0.007 0.000 0.964 253 R HN 0.336 nan 8.270 nan 0.000 0.489 254 G N 0.898 109.694 108.800 -0.007 0.000 2.143 254 G HA2 -0.285 3.826 3.960 0.252 0.000 0.248 254 G HA3 -0.285 3.826 3.960 0.252 0.000 0.248 254 G C 0.081 174.972 174.900 -0.015 0.000 0.991 254 G CA 0.345 45.435 45.100 -0.015 0.000 0.689 254 G HN 0.304 nan 8.290 nan 0.000 0.522 255 S N -0.289 115.429 115.700 0.030 0.000 2.596 255 S HA 0.388 5.009 4.470 0.252 0.000 0.260 255 S C 1.069 175.784 174.600 0.192 0.000 1.336 255 S CA 0.128 58.390 58.200 0.105 0.000 0.993 255 S CB 0.901 64.173 63.200 0.121 0.000 0.923 255 S HN 0.292 nan 8.310 nan 0.000 0.567 256 D N 0.008 120.555 120.400 0.246 0.000 2.490 256 D HA 0.280 5.071 4.640 0.252 0.000 0.244 256 D C 0.121 176.531 176.300 0.184 0.000 0.979 256 D CA 0.836 55.003 54.000 0.278 0.000 0.924 256 D CB 0.299 41.240 40.800 0.237 0.000 1.075 256 D HN 0.304 nan 8.370 nan 0.000 0.488 257 I N 1.625 122.267 120.570 0.121 0.000 2.533 257 I HA 0.257 4.578 4.170 0.252 0.000 0.290 257 I C -0.439 175.741 176.117 0.104 0.000 1.056 257 I CA -0.982 60.364 61.300 0.077 0.000 1.057 257 I CB 2.679 40.684 38.000 0.008 0.000 1.240 257 I HN -0.152 nan 8.210 nan 0.000 0.423 258 I N 4.247 124.883 120.570 0.110 0.000 2.365 258 I HA 0.545 4.866 4.170 0.252 0.000 0.291 258 I C -0.688 175.468 176.117 0.066 0.000 1.004 258 I CA -0.339 61.024 61.300 0.105 0.000 1.311 258 I CB 1.050 39.130 38.000 0.133 0.000 1.401 258 I HN 0.367 nan 8.210 nan 0.000 0.491 259 I N 6.711 127.317 120.570 0.061 0.000 2.312 259 I HA 0.358 4.679 4.170 0.252 0.000 0.290 259 I C -0.627 175.476 176.117 -0.023 0.000 1.008 259 I CA -0.647 60.671 61.300 0.029 0.000 1.226 259 I CB 1.558 39.597 38.000 0.065 0.000 1.371 259 I HN 0.395 nan 8.210 nan 0.000 0.468 260 V N 6.161 126.011 119.914 -0.106 0.000 2.407 260 V HA 0.507 4.778 4.120 0.252 0.000 0.291 260 V C 0.632 176.610 176.094 -0.193 0.000 1.018 260 V CA -0.318 61.848 62.300 -0.224 0.000 0.842 260 V CB 1.209 32.720 31.823 -0.520 0.000 0.996 260 V HN 0.924 nan 8.190 nan 0.000 0.426 261 G N 3.499 112.220 108.800 -0.131 0.000 2.606 261 G HA2 0.089 4.200 3.960 0.252 0.000 0.213 261 G HA3 0.089 4.200 3.960 0.252 0.000 0.213 261 G C 1.115 175.949 174.900 -0.110 0.000 2.020 261 G CA -0.136 44.909 45.100 -0.092 0.000 0.814 261 G HN 0.544 nan 8.290 nan 0.000 0.685 262 R N 0.327 120.788 120.500 -0.064 0.000 2.127 262 R HA -0.045 4.446 4.340 0.252 0.000 0.238 262 R C 2.655 178.886 176.300 -0.114 0.000 1.134 262 R CA 1.057 57.119 56.100 -0.063 0.000 0.975 262 R CB -0.515 29.779 30.300 -0.010 0.000 0.865 262 R HN 0.406 nan 8.270 nan 0.000 0.447 263 G N 0.638 109.315 108.800 -0.205 0.000 2.475 263 G HA2 -0.240 3.872 3.960 0.252 0.000 0.220 263 G HA3 -0.240 3.872 3.960 0.252 0.000 0.220 263 G C 1.323 176.167 174.900 -0.093 0.000 1.125 263 G CA 0.886 45.874 45.100 -0.186 0.000 0.755 263 G HN 0.232 nan 8.290 nan 0.000 0.565 264 I N 0.034 120.494 120.570 -0.182 0.000 2.899 264 I HA 0.093 4.414 4.170 0.252 0.000 0.257 264 I C 2.307 178.392 176.117 -0.054 0.000 1.115 264 I CA -0.184 61.065 61.300 -0.086 0.000 1.451 264 I CB -0.030 37.887 38.000 -0.139 0.000 1.251 264 I HN -0.054 nan 8.210 nan 0.000 0.456 265 I N 1.477 122.003 120.570 -0.072 0.000 2.236 265 I HA -0.303 4.018 4.170 0.252 0.000 0.249 265 I C 2.808 178.906 176.117 -0.031 0.000 1.102 265 I CA 2.063 63.333 61.300 -0.050 0.000 1.365 265 I CB -1.605 36.365 38.000 -0.049 0.000 1.051 265 I HN 0.347 nan 8.210 nan 0.000 0.420 266 S N 1.006 116.690 115.700 -0.028 0.000 2.402 266 S HA 0.066 4.687 4.470 0.252 0.000 0.229 266 S C 1.371 175.966 174.600 -0.008 0.000 1.021 266 S CA 0.341 58.531 58.200 -0.016 0.000 0.974 266 S CB -0.595 62.595 63.200 -0.016 0.000 0.800 266 S HN 0.392 nan 8.310 nan 0.000 0.484 267 A N 1.214 124.032 122.820 -0.004 0.000 2.425 267 A HA 0.730 5.201 4.320 0.252 0.000 0.242 267 A C 1.642 179.226 177.584 -0.001 0.000 1.077 267 A CA 0.123 52.162 52.037 0.004 0.000 0.781 267 A CB -0.234 18.777 19.000 0.019 0.000 1.020 267 A HN 0.707 nan 8.150 nan 0.000 0.494 268 A N 0.899 123.718 122.820 -0.000 0.000 1.877 268 A HA -0.037 4.434 4.320 0.252 0.000 0.216 268 A C 1.014 178.596 177.584 -0.004 0.000 1.186 268 A CA 1.942 53.977 52.037 -0.003 0.000 0.620 268 A CB -0.269 18.730 19.000 -0.002 0.000 0.822 268 A HN 0.799 nan 8.150 nan 0.000 0.443 269 D N -1.594 118.805 120.400 -0.001 0.000 2.454 269 D HA 0.450 5.241 4.640 0.252 0.000 0.225 269 D C 0.816 177.116 176.300 -0.001 0.000 1.081 269 D CA -0.439 53.559 54.000 -0.003 0.000 0.864 269 D CB 0.824 41.623 40.800 -0.002 0.000 1.040 269 D HN 0.007 nan 8.370 nan 0.000 0.517 270 R N 2.172 122.666 120.500 -0.009 0.000 2.148 270 R HA 0.008 4.499 4.340 0.252 0.000 0.223 270 R C 1.719 178.013 176.300 -0.011 0.000 1.088 270 R CA 0.355 56.448 56.100 -0.012 0.000 0.985 270 R CB -0.284 29.998 30.300 -0.030 0.000 0.880 270 R HN 0.384 nan 8.270 nan 0.000 0.451 271 L N 1.223 122.436 121.223 -0.017 0.000 2.017 271 L HA -0.140 4.351 4.340 0.252 0.000 0.208 271 L C 2.025 178.894 176.870 -0.002 0.000 1.073 271 L CA 1.985 56.814 54.840 -0.019 0.000 0.745 271 L CB -0.864 41.180 42.059 -0.025 0.000 0.894 271 L HN 0.290 nan 8.230 nan 0.000 0.432 272 E N -0.653 119.549 120.200 0.003 0.000 2.058 272 E HA -0.252 4.249 4.350 0.252 0.000 0.194 272 E C 2.069 178.686 176.600 0.028 0.000 0.997 272 E CA 1.409 57.814 56.400 0.009 0.000 0.801 272 E CB -0.186 29.516 29.700 0.004 0.000 0.746 272 E HN 0.565 nan 8.360 nan 0.000 0.450 273 A N 1.359 124.207 122.820 0.047 0.000 1.865 273 A HA -0.170 4.301 4.320 0.252 0.000 0.217 273 A C 2.489 180.190 177.584 0.194 0.000 1.191 273 A CA 2.243 54.350 52.037 0.117 0.000 0.623 273 A CB -1.112 17.959 19.000 0.118 0.000 0.826 273 A HN 0.464 nan 8.150 nan 0.000 0.444 274 A N -0.678 122.207 122.820 0.108 0.000 1.908 274 A HA -0.199 4.272 4.320 0.252 0.000 0.218 274 A C 1.966 179.610 177.584 0.099 0.000 1.181 274 A CA 1.860 53.952 52.037 0.092 0.000 0.627 274 A CB -0.492 18.508 19.000 -0.000 0.000 0.818 274 A HN 0.494 nan 8.150 nan 0.000 0.445 275 E N -0.412 119.820 120.200 0.053 0.000 2.077 275 E HA -0.178 4.324 4.350 0.252 0.000 0.193 275 E C 2.104 178.728 176.600 0.041 0.000 0.989 275 E CA 1.308 57.729 56.400 0.035 0.000 0.800 275 E CB -0.416 29.290 29.700 0.011 0.000 0.746 275 E HN 0.742 nan 8.360 nan 0.000 0.452 276 M N -0.572 119.041 119.600 0.022 0.000 2.080 276 M HA -0.207 4.424 4.480 0.252 0.000 0.260 276 M C 2.183 178.432 176.300 -0.085 0.000 1.068 276 M CA 1.622 56.885 55.300 -0.062 0.000 1.109 276 M CB -0.519 31.990 32.600 -0.151 0.000 1.342 276 M HN 0.120 nan 8.290 nan 0.000 0.405 277 Y N -0.450 119.861 120.300 0.018 0.000 2.200 277 Y HA -0.173 4.530 4.550 0.255 0.000 0.290 277 Y C 2.670 178.608 175.900 0.063 0.000 1.137 277 Y CA 1.506 59.626 58.100 0.032 0.000 1.163 277 Y CB -0.378 38.089 38.460 0.013 0.000 0.988 277 Y HN 0.172 nan 8.280 nan 0.000 0.518 278 R N 0.945 121.563 120.500 0.196 0.000 2.083 278 R HA -0.203 4.288 4.340 0.252 0.000 0.237 278 R C 1.964 178.377 176.300 0.189 0.000 1.137 278 R CA 1.929 58.123 56.100 0.156 0.000 0.951 278 R CB -0.133 30.209 30.300 0.070 0.000 0.851 278 R HN 0.265 nan 8.270 nan 0.000 0.434 279 K N -0.222 120.260 120.400 0.137 0.000 2.057 279 K HA -0.070 4.401 4.320 0.252 0.000 0.206 279 K C 2.124 178.830 176.600 0.176 0.000 1.050 279 K CA 1.314 57.696 56.287 0.158 0.000 0.935 279 K CB -0.127 32.426 32.500 0.087 0.000 0.715 279 K HN 0.237 nan 8.250 nan 0.000 0.439 280 A N 1.523 124.410 122.820 0.112 0.000 1.877 280 A HA -0.125 4.346 4.320 0.252 0.000 0.216 280 A C 2.374 180.053 177.584 0.158 0.000 1.186 280 A CA 1.907 53.999 52.037 0.092 0.000 0.620 280 A CB -0.729 18.278 19.000 0.011 0.000 0.822 280 A HN 0.333 nan 8.150 nan 0.000 0.443 281 A N -1.610 121.341 122.820 0.217 0.000 1.930 281 A HA -0.149 4.322 4.320 0.252 0.000 0.217 281 A C 2.136 179.925 177.584 0.341 0.000 1.175 281 A CA 1.262 53.454 52.037 0.259 0.000 0.627 281 A CB -0.819 18.342 19.000 0.269 0.000 0.815 281 A HN 0.842 nan 8.150 nan 0.000 0.443 282 W N 0.796 122.205 121.300 0.181 0.000 2.379 282 W HA -0.115 4.696 4.660 0.251 0.000 0.307 282 W C 1.771 178.428 176.519 0.229 0.000 1.200 282 W CA 1.681 59.174 57.345 0.246 0.000 1.297 282 W CB -0.029 29.546 29.460 0.191 0.000 1.140 282 W HN 0.368 nan 8.180 nan 0.000 0.507 283 E N 0.512 120.847 120.200 0.226 0.000 2.110 283 E HA -0.160 4.341 4.350 0.252 0.000 0.193 283 E C 2.240 178.828 176.600 -0.020 0.000 0.988 283 E CA 1.392 57.827 56.400 0.058 0.000 0.804 283 E CB -0.807 28.951 29.700 0.097 0.000 0.745 283 E HN 0.295 nan 8.360 nan 0.000 0.458 284 A N 0.715 123.560 122.820 0.043 0.000 1.972 284 A HA -0.210 4.261 4.320 0.252 0.000 0.219 284 A C 2.116 179.692 177.584 -0.014 0.000 1.169 284 A CA 1.508 53.559 52.037 0.022 0.000 0.635 284 A CB -0.730 18.312 19.000 0.071 0.000 0.810 284 A HN 0.395 nan 8.150 nan 0.000 0.446 285 Y N 0.513 120.725 120.300 -0.146 0.000 2.163 285 Y HA -0.100 4.602 4.550 0.253 0.000 0.288 285 Y C 1.842 177.508 175.900 -0.391 0.000 1.136 285 Y CA 1.616 59.552 58.100 -0.273 0.000 1.147 285 Y CB -0.465 37.794 38.460 -0.336 0.000 0.987 285 Y HN 0.178 nan 8.280 nan 0.000 0.509 286 L N 0.406 121.154 121.223 -0.791 0.000 2.043 286 L HA -0.269 4.222 4.340 0.252 0.000 0.212 286 L C 2.894 179.489 176.870 -0.458 0.000 1.075 286 L CA 1.780 56.168 54.840 -0.752 0.000 0.752 286 L CB -1.129 40.640 42.059 -0.484 0.000 0.891 286 L HN 0.482 nan 8.230 nan 0.000 0.432 287 S N 0.527 116.053 115.700 -0.289 0.000 2.365 287 S HA -0.331 4.290 4.470 0.252 0.000 0.221 287 S C 2.107 176.588 174.600 -0.199 0.000 1.037 287 S CA 1.596 59.684 58.200 -0.186 0.000 1.060 287 S CB -0.508 62.626 63.200 -0.111 0.000 0.974 287 S HN 0.285 nan 8.310 nan 0.000 0.427 288 R N 0.570 120.951 120.500 -0.199 0.000 2.154 288 R HA -0.002 4.489 4.340 0.252 0.000 0.248 288 R C 2.093 178.260 176.300 -0.222 0.000 1.155 288 R CA 1.366 57.364 56.100 -0.170 0.000 0.979 288 R CB -1.034 29.190 30.300 -0.126 0.000 0.869 288 R HN 0.500 nan 8.270 nan 0.000 0.452 289 L N -0.875 120.134 121.223 -0.357 0.000 2.313 289 L HA 0.230 4.721 4.340 0.252 0.000 0.214 289 L C 0.980 177.710 176.870 -0.233 0.000 1.119 289 L CA 1.624 56.249 54.840 -0.359 0.000 0.809 289 L CB -0.439 41.270 42.059 -0.583 0.000 0.933 289 L HN 0.512 nan 8.230 nan 0.000 0.449 290 G N 0.000 108.679 108.800 -0.202 0.000 5.446 290 G HA2 0.000 4.111 3.960 0.252 0.000 0.244 290 G HA3 0.000 4.111 3.960 0.252 0.000 0.244 290 G CA 0.000 45.017 45.100 -0.139 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925