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 3g3m_1_A DATA FIRST_RESID 34 DATA SEQUENCE KELSFGARAE LPRIHPVASK LLRLMQKKET NLCLSADVSL ARELLQLADA DATA SEQUENCE LGPSICMLKT HVDILNDFTL DVMKELITLA KXHEFLIFED 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 0.000 176.595 176.600 -0.009 0.000 0.988 34 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 34 K CB 0.000 32.491 32.500 -0.014 0.000 1.064 35 E N 3.691 123.876 120.200 -0.026 0.000 2.316 35 E HA 0.232 3.520 4.350 -1.769 0.000 0.275 35 E C -0.756 175.824 176.600 -0.034 0.000 1.029 35 E CA -0.368 56.016 56.400 -0.027 0.000 0.871 35 E CB 0.680 30.348 29.700 -0.052 0.000 1.022 35 E HN 0.349 nan 8.360 nan 0.000 0.418 36 L N 3.667 124.889 121.223 -0.003 0.000 2.334 36 L HA 0.251 3.529 4.340 -1.769 0.000 0.277 36 L C 0.559 177.429 176.870 -0.001 0.000 1.075 36 L CA -0.715 54.129 54.840 0.008 0.000 0.804 36 L CB 1.409 43.493 42.059 0.042 0.000 1.174 36 L HN 0.652 nan 8.230 nan 0.000 0.438 37 S N 1.057 116.758 115.700 0.001 0.000 2.580 37 S HA 0.082 3.490 4.470 -1.769 0.000 0.266 37 S C 1.073 175.742 174.600 0.114 0.000 1.354 37 S CA -0.330 57.887 58.200 0.029 0.000 1.008 37 S CB 0.334 63.580 63.200 0.078 0.000 0.898 37 S HN 0.384 nan 8.310 nan 0.000 0.555 38 F N 1.577 121.656 119.950 0.214 0.000 2.120 38 F HA 0.062 3.529 4.527 -1.768 0.000 0.300 38 F C 2.715 178.575 175.800 0.099 0.000 1.095 38 F CA 1.262 59.318 58.000 0.094 0.000 1.249 38 F CB -1.553 37.459 39.000 0.019 0.000 0.995 38 F HN 0.795 nan 8.300 nan 0.000 0.480 39 G N -0.809 108.172 108.800 0.302 0.000 2.408 39 G HA2 -0.103 2.795 3.960 -1.769 0.000 0.217 39 G HA3 -0.103 2.795 3.960 -1.769 0.000 0.217 39 G C 1.881 176.863 174.900 0.137 0.000 1.150 39 G CA 0.844 46.062 45.100 0.196 0.000 0.776 39 G HN 0.482 nan 8.290 nan 0.000 0.542 40 A N 0.814 123.708 122.820 0.123 0.000 1.929 40 A HA 0.100 3.358 4.320 -1.769 0.000 0.216 40 A C 2.409 180.045 177.584 0.086 0.000 1.176 40 A CA 1.311 53.399 52.037 0.086 0.000 0.628 40 A CB -0.316 18.723 19.000 0.065 0.000 0.816 40 A HN 0.330 nan 8.150 nan 0.000 0.444 41 R N -0.205 120.365 120.500 0.116 0.000 2.127 41 R HA -0.105 3.173 4.340 -1.769 0.000 0.238 41 R C 2.277 178.625 176.300 0.080 0.000 1.134 41 R CA 1.123 57.286 56.100 0.106 0.000 0.975 41 R CB -0.503 29.892 30.300 0.159 0.000 0.865 41 R HN 0.493 nan 8.270 nan 0.000 0.447 42 A N 1.169 124.045 122.820 0.093 0.000 2.131 42 A HA -0.184 3.074 4.320 -1.769 0.000 0.220 42 A C 1.468 179.078 177.584 0.042 0.000 1.158 42 A CA 1.381 53.457 52.037 0.065 0.000 0.665 42 A CB -0.171 18.874 19.000 0.076 0.000 0.795 42 A HN 0.363 nan 8.150 nan 0.000 0.460 43 E N -0.848 119.378 120.200 0.043 0.000 2.498 43 E HA 0.229 3.518 4.350 -1.769 0.000 0.203 43 E C -0.428 176.182 176.600 0.018 0.000 1.013 43 E CA -0.483 55.934 56.400 0.028 0.000 0.927 43 E CB 0.113 29.832 29.700 0.032 0.000 1.012 43 E HN 0.546 nan 8.360 nan 0.000 0.482 44 L N 2.130 123.364 121.223 0.018 0.000 2.543 44 L HA -0.047 3.232 4.340 -1.769 0.000 0.285 44 L C -1.372 175.494 176.870 -0.005 0.000 1.236 44 L CA -0.851 53.994 54.840 0.008 0.000 0.871 44 L CB 0.080 42.141 42.059 0.004 0.000 1.121 44 L HN -0.128 nan 8.230 nan 0.000 0.501 45 P HA -0.163 nan 4.420 nan 0.000 0.216 45 P C 0.820 178.107 177.300 -0.021 0.000 1.153 45 P CA 1.560 64.654 63.100 -0.009 0.000 0.858 45 P CB 0.140 31.839 31.700 -0.002 0.000 0.789 46 R N -1.629 118.853 120.500 -0.030 0.000 2.388 46 R HA 0.192 3.470 4.340 -1.769 0.000 0.247 46 R C 0.438 176.689 176.300 -0.082 0.000 0.931 46 R CA -0.615 55.457 56.100 -0.048 0.000 1.082 46 R CB -0.385 29.889 30.300 -0.044 0.000 1.135 46 R HN 0.191 nan 8.270 nan 0.000 0.525 47 I N 1.468 121.998 120.570 -0.067 0.000 2.710 47 I HA -0.112 2.996 4.170 -1.769 0.000 0.286 47 I C 0.568 176.669 176.117 -0.027 0.000 1.181 47 I CA 0.032 61.293 61.300 -0.066 0.000 1.430 47 I CB 0.182 38.163 38.000 -0.031 0.000 1.367 47 I HN 0.118 nan 8.210 nan 0.000 0.577 48 H N 8.878 127.881 119.070 -0.112 0.000 2.582 48 H HA 0.220 3.715 4.556 -1.769 0.000 0.345 48 H C -1.981 173.352 175.328 0.009 0.000 1.104 48 H CA -1.723 54.297 56.048 -0.047 0.000 1.390 48 H CB 1.455 31.168 29.762 -0.083 0.000 1.461 48 H HN 0.433 nan 8.280 nan 0.000 0.551 49 P HA -0.184 nan 4.420 nan 0.000 0.216 49 P C 1.639 179.122 177.300 0.305 0.000 1.150 49 P CA 0.884 64.064 63.100 0.132 0.000 0.843 49 P CB 0.340 32.060 31.700 0.032 0.000 0.787 50 V N -0.031 120.183 119.914 0.501 0.000 2.358 50 V HA -0.216 2.842 4.120 -1.769 0.000 0.246 50 V C 2.489 178.622 176.094 0.064 0.000 1.047 50 V CA 2.118 64.528 62.300 0.183 0.000 1.035 50 V CB -1.704 30.099 31.823 -0.033 0.000 0.658 50 V HN 0.100 nan 8.190 nan 0.000 0.452 51 A N -0.210 122.643 122.820 0.054 0.000 1.908 51 A HA -0.223 3.035 4.320 -1.769 0.000 0.218 51 A C 2.495 180.081 177.584 0.003 0.000 1.181 51 A CA 2.365 54.385 52.037 -0.029 0.000 0.627 51 A CB -0.757 18.204 19.000 -0.065 0.000 0.818 51 A HN 0.508 nan 8.150 nan 0.000 0.445 52 S N -0.507 115.219 115.700 0.043 0.000 2.356 52 S HA -0.186 3.222 4.470 -1.769 0.000 0.223 52 S C 2.014 176.636 174.600 0.037 0.000 1.032 52 S CA 1.693 59.915 58.200 0.037 0.000 1.005 52 S CB -0.279 62.943 63.200 0.037 0.000 0.867 52 S HN 0.700 nan 8.310 nan 0.000 0.449 53 K N 0.730 121.159 120.400 0.050 0.000 2.063 53 K HA -0.123 3.136 4.320 -1.769 0.000 0.208 53 K C 2.160 178.772 176.600 0.020 0.000 1.048 53 K CA 1.193 57.505 56.287 0.043 0.000 0.928 53 K CB -0.290 32.249 32.500 0.065 0.000 0.713 53 K HN 0.219 nan 8.250 nan 0.000 0.442 54 L N 1.541 122.764 121.223 -0.001 0.000 1.994 54 L HA -0.131 3.147 4.340 -1.769 0.000 0.208 54 L C 2.016 178.850 176.870 -0.059 0.000 1.071 54 L CA 1.573 56.392 54.840 -0.035 0.000 0.745 54 L CB -0.504 41.511 42.059 -0.074 0.000 0.892 54 L HN 0.239 nan 8.230 nan 0.000 0.431 55 L N -0.776 120.416 121.223 -0.051 0.000 2.079 55 L HA -0.222 3.056 4.340 -1.769 0.000 0.210 55 L C 2.785 179.680 176.870 0.042 0.000 1.081 55 L CA 1.393 56.211 54.840 -0.036 0.000 0.752 55 L CB -0.504 41.577 42.059 0.036 0.000 0.896 55 L HN 0.255 nan 8.230 nan 0.000 0.433 56 R N 0.010 120.539 120.500 0.049 0.000 2.081 56 R HA -0.167 3.112 4.340 -1.769 0.000 0.235 56 R C 2.225 178.558 176.300 0.056 0.000 1.131 56 R CA 1.631 57.771 56.100 0.067 0.000 0.960 56 R CB -0.471 29.860 30.300 0.052 0.000 0.856 56 R HN 0.338 nan 8.270 nan 0.000 0.436 57 L N -2.028 119.212 121.223 0.027 0.000 2.240 57 L HA 0.091 3.370 4.340 -1.769 0.000 0.211 57 L C 2.031 178.902 176.870 0.002 0.000 1.106 57 L CA 1.337 56.189 54.840 0.020 0.000 0.793 57 L CB -0.494 41.579 42.059 0.023 0.000 0.927 57 L HN -0.025 nan 8.230 nan 0.000 0.446 58 M N -0.156 119.433 119.600 -0.018 0.000 2.080 58 M HA -0.218 3.200 4.480 -1.769 0.000 0.260 58 M C 2.550 178.907 176.300 0.095 0.000 1.068 58 M CA 2.265 57.547 55.300 -0.030 0.000 1.109 58 M CB -0.485 31.982 32.600 -0.222 0.000 1.342 58 M HN 0.500 nan 8.290 nan 0.000 0.405 59 Q N 0.658 120.593 119.800 0.225 0.000 2.123 59 Q HA -0.190 3.088 4.340 -1.769 0.000 0.199 59 Q C 2.024 178.106 176.000 0.136 0.000 0.966 59 Q CA 1.403 57.417 55.803 0.352 0.000 0.845 59 Q CB 0.015 28.981 28.738 0.379 0.000 0.907 59 Q HN 0.405 nan 8.270 nan 0.000 0.439 60 K N 0.422 120.862 120.400 0.067 0.000 2.057 60 K HA -0.164 3.094 4.320 -1.769 0.000 0.207 60 K C 1.365 177.935 176.600 -0.051 0.000 1.049 60 K CA 1.539 57.838 56.287 0.021 0.000 0.931 60 K CB 0.121 32.635 32.500 0.024 0.000 0.714 60 K HN 0.062 nan 8.250 nan 0.000 0.440 61 K N 0.441 120.779 120.400 -0.104 0.000 2.374 61 K HA 0.047 3.306 4.320 -1.769 0.000 0.196 61 K C -0.649 175.733 176.600 -0.362 0.000 1.023 61 K CA 0.160 56.349 56.287 -0.162 0.000 1.103 61 K CB 0.523 32.965 32.500 -0.097 0.000 0.848 61 K HN 0.190 nan 8.250 nan 0.000 0.528 62 E N 1.203 121.019 120.200 -0.640 0.000 2.230 62 E HA -0.199 3.089 4.350 -1.769 0.000 0.206 62 E C -0.721 175.187 176.600 -1.152 0.000 1.309 62 E CA 0.524 55.980 56.400 -1.572 0.000 0.697 62 E CB -1.318 27.695 29.700 -1.145 0.000 1.146 62 E HN 0.149 nan 8.360 nan 0.000 0.363 63 T N 0.775 114.944 114.554 -0.641 0.000 3.032 63 T HA 0.388 3.677 4.350 -1.769 0.000 0.312 63 T C -0.628 174.123 174.700 0.085 0.000 1.078 63 T CA -0.655 61.367 62.100 -0.129 0.000 1.028 63 T CB 0.763 69.571 68.868 -0.100 0.000 1.091 63 T HN 0.270 nan 8.240 nan 0.000 0.457 64 N N 4.648 123.493 118.700 0.242 0.000 2.480 64 N HA 0.208 3.887 4.740 -1.769 0.000 0.281 64 N C -0.644 174.923 175.510 0.094 0.000 1.381 64 N CA -0.505 52.611 53.050 0.110 0.000 0.903 64 N CB 0.274 38.843 38.487 0.137 0.000 1.274 64 N HN 0.415 nan 8.380 nan 0.000 0.505 65 L N 0.559 121.826 121.223 0.074 0.000 2.296 65 L HA 0.536 3.814 4.340 -1.769 0.000 0.286 65 L C -0.847 176.024 176.870 0.002 0.000 1.023 65 L CA -0.891 53.981 54.840 0.052 0.000 0.812 65 L CB 1.320 43.417 42.059 0.064 0.000 1.223 65 L HN 0.282 nan 8.230 nan 0.000 0.421 66 C N 6.647 125.947 119.300 -0.000 0.000 2.281 66 C HA 0.577 3.976 4.460 -1.769 0.000 0.325 66 C C -0.142 174.813 174.990 -0.058 0.000 1.282 66 C CA -1.046 57.965 59.018 -0.012 0.000 1.640 66 C CB 0.041 27.812 27.740 0.053 0.000 2.288 66 C HN 0.887 nan 8.230 nan 0.000 0.507 67 L N 6.043 127.200 121.223 -0.110 0.000 2.361 67 L HA 0.353 3.631 4.340 -1.769 0.000 0.278 67 L C 0.559 177.349 176.870 -0.133 0.000 1.113 67 L CA 0.927 55.683 54.840 -0.140 0.000 0.849 67 L CB 1.171 43.120 42.059 -0.184 0.000 1.155 67 L HN 0.777 nan 8.230 nan 0.000 0.452 68 S N 4.771 120.394 115.700 -0.128 0.000 2.473 68 S HA 0.544 3.952 4.470 -1.769 0.000 0.312 68 S C 0.423 174.955 174.600 -0.114 0.000 1.087 68 S CA -0.409 57.710 58.200 -0.135 0.000 1.077 68 S CB -0.175 62.962 63.200 -0.105 0.000 1.065 68 S HN 0.865 nan 8.310 nan 0.000 0.510 69 A N 4.623 127.369 122.820 -0.124 0.000 3.037 69 A HA 0.253 3.511 4.320 -1.769 0.000 0.272 69 A C -0.135 177.414 177.584 -0.058 0.000 1.723 69 A CA -0.472 51.509 52.037 -0.093 0.000 1.413 69 A CB -0.280 18.660 19.000 -0.099 0.000 1.112 69 A HN 0.707 nan 8.150 nan 0.000 0.606 70 D N 1.887 122.267 120.400 -0.034 0.000 2.522 70 D HA 0.343 3.922 4.640 -1.769 0.000 0.218 70 D C 0.112 176.411 176.300 -0.002 0.000 1.149 70 D CA 0.409 54.415 54.000 0.010 0.000 0.981 70 D CB 0.742 41.563 40.800 0.036 0.000 1.041 70 D HN 0.389 nan 8.370 nan 0.000 0.518 71 V N -1.489 118.422 119.914 -0.005 0.000 3.102 71 V HA 0.570 3.628 4.120 -1.769 0.000 0.312 71 V C 0.694 176.788 176.094 -0.000 0.000 1.135 71 V CA -0.790 61.506 62.300 -0.007 0.000 1.022 71 V CB 2.136 33.950 31.823 -0.015 0.000 1.056 71 V HN 0.056 nan 8.190 nan 0.000 0.436 72 S N 1.086 116.788 115.700 0.002 0.000 2.524 72 S HA 0.378 3.786 4.470 -1.769 0.000 0.215 72 S C 0.061 174.670 174.600 0.015 0.000 0.986 72 S CA 0.164 58.370 58.200 0.011 0.000 0.911 72 S CB 0.053 63.259 63.200 0.010 0.000 0.805 72 S HN 0.629 nan 8.310 nan 0.000 0.501 73 L N 1.764 122.990 121.223 0.005 0.000 2.298 73 L HA 0.648 3.926 4.340 -1.769 0.000 0.284 73 L C 0.933 177.800 176.870 -0.005 0.000 1.013 73 L CA -0.387 54.455 54.840 0.003 0.000 0.824 73 L CB 0.725 42.783 42.059 -0.001 0.000 1.221 73 L HN 0.054 nan 8.230 nan 0.000 0.418 74 A N 4.160 126.976 122.820 -0.008 0.000 1.927 74 A HA -0.248 3.011 4.320 -1.769 0.000 0.220 74 A C 2.118 179.686 177.584 -0.026 0.000 1.185 74 A CA 1.993 54.014 52.037 -0.027 0.000 0.639 74 A CB -0.345 18.627 19.000 -0.045 0.000 0.820 74 A HN 0.814 nan 8.150 nan 0.000 0.451 75 R N -0.577 119.912 120.500 -0.020 0.000 2.120 75 R HA -0.059 3.219 4.340 -1.769 0.000 0.234 75 R C 2.126 178.418 176.300 -0.012 0.000 1.123 75 R CA 1.547 57.638 56.100 -0.016 0.000 0.975 75 R CB -0.425 29.867 30.300 -0.012 0.000 0.866 75 R HN 0.828 nan 8.270 nan 0.000 0.446 76 E N -0.218 119.974 120.200 -0.013 0.000 2.076 76 E HA -0.124 3.164 4.350 -1.769 0.000 0.190 76 E C 1.690 178.278 176.600 -0.019 0.000 0.979 76 E CA 0.560 56.951 56.400 -0.014 0.000 0.807 76 E CB -0.021 29.671 29.700 -0.014 0.000 0.761 76 E HN 0.130 nan 8.360 nan 0.000 0.454 77 L N 1.082 122.292 121.223 -0.022 0.000 2.013 77 L HA -0.214 3.064 4.340 -1.769 0.000 0.212 77 L C 2.056 178.916 176.870 -0.017 0.000 1.073 77 L CA 1.767 56.590 54.840 -0.028 0.000 0.753 77 L CB -0.461 41.578 42.059 -0.033 0.000 0.890 77 L HN 0.211 nan 8.230 nan 0.000 0.432 78 L N -1.196 120.021 121.223 -0.009 0.000 2.109 78 L HA -0.178 3.100 4.340 -1.769 0.000 0.207 78 L C 2.654 179.537 176.870 0.022 0.000 1.086 78 L CA 1.208 56.055 54.840 0.013 0.000 0.760 78 L CB -0.590 41.470 42.059 0.001 0.000 0.910 78 L HN 0.387 nan 8.230 nan 0.000 0.437 79 Q N -0.068 119.736 119.800 0.006 0.000 2.124 79 Q HA -0.170 3.108 4.340 -1.769 0.000 0.202 79 Q C 2.355 178.353 176.000 -0.004 0.000 0.977 79 Q CA 1.238 57.045 55.803 0.007 0.000 0.850 79 Q CB -0.089 28.649 28.738 -0.001 0.000 0.901 79 Q HN 0.516 nan 8.270 nan 0.000 0.429 80 L N -0.087 121.123 121.223 -0.021 0.000 2.056 80 L HA -0.133 3.145 4.340 -1.769 0.000 0.207 80 L C 2.507 179.337 176.870 -0.067 0.000 1.078 80 L CA 0.886 55.697 54.840 -0.048 0.000 0.749 80 L CB -0.556 41.467 42.059 -0.061 0.000 0.901 80 L HN 0.190 nan 8.230 nan 0.000 0.433 81 A N -0.216 122.582 122.820 -0.037 0.000 1.933 81 A HA -0.282 2.976 4.320 -1.769 0.000 0.218 81 A C 1.970 179.612 177.584 0.096 0.000 1.175 81 A CA 2.200 54.229 52.037 -0.013 0.000 0.628 81 A CB -0.554 18.522 19.000 0.126 0.000 0.814 81 A HN 0.429 nan 8.150 nan 0.000 0.444 82 D N -0.397 120.071 120.400 0.114 0.000 2.091 82 D HA 0.037 3.615 4.640 -1.769 0.000 0.199 82 D C 2.103 178.384 176.300 -0.031 0.000 0.980 82 D CA 1.640 55.746 54.000 0.178 0.000 0.831 82 D CB -0.276 40.623 40.800 0.165 0.000 0.987 82 D HN 0.290 nan 8.370 nan 0.000 0.460 83 A N -0.359 122.435 122.820 -0.044 0.000 1.930 83 A HA -0.029 3.230 4.320 -1.769 0.000 0.217 83 A C 1.957 179.456 177.584 -0.141 0.000 1.175 83 A CA 0.940 52.929 52.037 -0.080 0.000 0.627 83 A CB -0.395 18.579 19.000 -0.044 0.000 0.815 83 A HN 0.312 nan 8.150 nan 0.000 0.443 84 L N -0.584 120.546 121.223 -0.154 0.000 2.585 84 L HA 0.210 3.488 4.340 -1.769 0.000 0.226 84 L C 2.444 179.173 176.870 -0.234 0.000 1.113 84 L CA 0.874 55.611 54.840 -0.171 0.000 0.876 84 L CB -0.741 41.227 42.059 -0.153 0.000 1.072 84 L HN 0.346 nan 8.230 nan 0.000 0.468 85 G N 1.186 109.808 108.800 -0.296 0.000 2.513 85 G HA2 -0.239 2.659 3.960 -1.769 0.000 0.219 85 G HA3 -0.239 2.659 3.960 -1.769 0.000 0.219 85 G C -0.627 174.223 174.900 -0.084 0.000 1.160 85 G CA 0.813 45.808 45.100 -0.175 0.000 0.767 85 G HN 0.306 nan 8.290 nan 0.000 0.571 86 P HA 0.037 nan 4.420 nan 0.000 0.222 86 P C 1.751 179.017 177.300 -0.057 0.000 1.147 86 P CA 1.178 64.236 63.100 -0.069 0.000 0.790 86 P CB 0.149 31.797 31.700 -0.086 0.000 0.780 87 S N -0.787 114.862 115.700 -0.085 0.000 2.548 87 S HA 0.146 3.554 4.470 -1.769 0.000 0.215 87 S C 1.027 175.589 174.600 -0.063 0.000 0.976 87 S CA -0.113 58.045 58.200 -0.070 0.000 0.908 87 S CB -0.507 62.655 63.200 -0.062 0.000 0.781 87 S HN 0.198 nan 8.310 nan 0.000 0.519 88 I N -1.637 118.889 120.570 -0.073 0.000 2.740 88 I HA 0.470 3.578 4.170 -1.769 0.000 0.303 88 I C 0.911 177.025 176.117 -0.004 0.000 1.044 88 I CA -1.253 60.001 61.300 -0.077 0.000 1.064 88 I CB 1.677 39.558 38.000 -0.199 0.000 1.249 88 I HN 0.098 nan 8.210 nan 0.000 0.433 89 C N 2.735 122.036 119.300 0.002 0.000 2.673 89 C HA 0.537 3.936 4.460 -1.769 0.000 0.264 89 C C 0.445 175.501 174.990 0.111 0.000 1.304 89 C CA -0.298 58.747 59.018 0.046 0.000 1.727 89 C CB -0.680 27.047 27.740 -0.023 0.000 1.932 89 C HN 0.868 nan 8.230 nan 0.000 0.563 90 M N 0.558 120.194 119.600 0.059 0.000 2.490 90 M HA 0.509 3.928 4.480 -1.769 0.000 0.286 90 M C -2.474 173.796 176.300 -0.049 0.000 1.185 90 M CA -0.554 54.809 55.300 0.105 0.000 0.912 90 M CB 1.971 34.630 32.600 0.099 0.000 1.744 90 M HN 0.245 nan 8.290 nan 0.000 0.494 91 L N 4.110 125.329 121.223 -0.005 0.000 2.349 91 L HA 0.594 3.872 4.340 -1.769 0.000 0.278 91 L C -1.170 175.711 176.870 0.019 0.000 0.996 91 L CA -0.355 54.410 54.840 -0.126 0.000 0.825 91 L CB 1.367 43.254 42.059 -0.287 0.000 1.243 91 L HN 0.733 nan 8.230 nan 0.000 0.412 92 K N 3.368 123.721 120.400 -0.077 0.000 2.183 92 K HA 0.520 3.779 4.320 -1.769 0.000 0.274 92 K C -0.612 175.826 176.600 -0.269 0.000 1.009 92 K CA -0.421 55.730 56.287 -0.227 0.000 0.888 92 K CB 1.168 33.435 32.500 -0.389 0.000 1.078 92 K HN 0.702 nan 8.250 nan 0.000 0.459 93 T N 0.263 114.651 114.554 -0.276 0.000 2.940 93 T HA 0.348 3.636 4.350 -1.769 0.000 0.288 93 T C -0.437 174.032 174.700 -0.385 0.000 1.033 93 T CA -0.856 61.115 62.100 -0.214 0.000 1.033 93 T CB 1.174 70.024 68.868 -0.029 0.000 1.079 93 T HN 0.519 nan 8.240 nan 0.000 0.496 94 H N 1.921 120.906 119.070 -0.143 0.000 2.736 94 H HA 0.333 3.822 4.556 -1.779 0.000 0.271 94 H C 0.927 176.139 175.328 -0.195 0.000 1.184 94 H CA -0.558 55.389 56.048 -0.169 0.000 1.378 94 H CB 1.476 31.149 29.762 -0.149 0.000 1.428 94 H HN 0.540 nan 8.280 nan 0.000 0.500 95 V N 2.774 122.587 119.914 -0.169 0.000 2.568 95 V HA -0.225 2.834 4.120 -1.769 0.000 0.253 95 V C 1.565 177.280 176.094 -0.632 0.000 1.072 95 V CA 2.383 64.429 62.300 -0.424 0.000 1.084 95 V CB -0.008 31.468 31.823 -0.577 0.000 0.676 95 V HN 0.696 nan 8.190 nan 0.000 0.469 96 D N 0.172 120.268 120.400 -0.506 0.000 2.363 96 D HA -0.076 3.503 4.640 -1.769 0.000 0.226 96 D C 1.360 177.642 176.300 -0.031 0.000 1.020 96 D CA 0.972 54.856 54.000 -0.194 0.000 0.892 96 D CB -0.448 40.331 40.800 -0.035 0.000 0.900 96 D HN 0.706 nan 8.370 nan 0.000 0.531 97 I N -3.140 117.403 120.570 -0.045 0.000 4.081 97 I HA 0.306 3.414 4.170 -1.769 0.000 0.333 97 I C -0.198 175.931 176.117 0.020 0.000 1.413 97 I CA -0.688 60.606 61.300 -0.010 0.000 1.110 97 I CB 0.293 38.272 38.000 -0.035 0.000 1.082 97 I HN -0.205 nan 8.210 nan 0.000 0.402 98 L N 2.586 123.831 121.223 0.036 0.000 2.283 98 L HA 0.413 3.691 4.340 -1.769 0.000 0.287 98 L C 0.995 177.938 176.870 0.122 0.000 1.073 98 L CA 0.283 55.168 54.840 0.075 0.000 0.822 98 L CB 0.202 42.322 42.059 0.101 0.000 1.186 98 L HN 0.102 nan 8.230 nan 0.000 0.436 99 N N 2.066 120.816 118.700 0.084 0.000 2.205 99 N HA -0.146 3.533 4.740 -1.769 0.000 0.186 99 N C 0.182 175.755 175.510 0.104 0.000 1.015 99 N CA 1.442 54.543 53.050 0.084 0.000 0.862 99 N CB -0.057 38.461 38.487 0.051 0.000 0.986 99 N HN 0.752 nan 8.380 nan 0.000 0.429 100 D N -0.994 119.464 120.400 0.097 0.000 2.772 100 D HA 0.011 3.589 4.640 -1.769 0.000 0.272 100 D C -0.134 176.220 176.300 0.089 0.000 1.314 100 D CA -0.792 53.256 54.000 0.079 0.000 0.835 100 D CB -1.246 39.571 40.800 0.028 0.000 1.080 100 D HN 0.022 nan 8.370 nan 0.000 0.482 101 F N 2.779 122.758 119.950 0.049 0.000 2.623 101 F HA 0.247 3.821 4.527 -1.588 0.000 0.386 101 F C 0.397 176.234 175.800 0.061 0.000 1.068 101 F CA 0.584 58.621 58.000 0.062 0.000 1.265 101 F CB 0.567 39.683 39.000 0.193 0.000 1.026 101 F HN 0.127 nan 8.300 nan 0.000 0.568 102 T N 3.569 117.507 114.554 -1.028 0.000 2.843 102 T HA 0.376 3.665 4.350 -1.769 0.000 0.302 102 T C 0.564 174.527 174.700 -1.230 0.000 1.232 102 T CA -0.955 60.591 62.100 -0.924 0.000 1.009 102 T CB 1.146 69.800 68.868 -0.356 0.000 1.254 102 T HN 0.630 nan 8.240 nan 0.000 0.504 103 L N 0.373 121.228 121.223 -0.612 0.000 2.201 103 L HA 0.030 3.308 4.340 -1.769 0.000 0.212 103 L C 2.400 179.118 176.870 -0.253 0.000 1.105 103 L CA 1.528 56.187 54.840 -0.302 0.000 0.775 103 L CB -0.509 41.560 42.059 0.016 0.000 0.913 103 L HN 0.836 nan 8.230 nan 0.000 0.440 104 D N -0.294 119.968 120.400 -0.230 0.000 2.123 104 D HA -0.176 3.402 4.640 -1.769 0.000 0.196 104 D C 2.163 178.345 176.300 -0.197 0.000 0.992 104 D CA 1.067 54.968 54.000 -0.164 0.000 0.833 104 D CB 0.160 40.884 40.800 -0.126 0.000 0.954 104 D HN 0.007 nan 8.370 nan 0.000 0.455 105 V N 0.467 120.208 119.914 -0.287 0.000 2.332 105 V HA -0.285 2.773 4.120 -1.769 0.000 0.248 105 V C 2.324 178.263 176.094 -0.258 0.000 1.055 105 V CA 1.480 63.626 62.300 -0.257 0.000 1.038 105 V CB -0.443 31.200 31.823 -0.302 0.000 0.651 105 V HN 0.350 nan 8.190 nan 0.000 0.450 106 M N -0.711 118.669 119.600 -0.366 0.000 2.229 106 M HA -0.078 3.340 4.480 -1.769 0.000 0.264 106 M C 2.064 178.264 176.300 -0.166 0.000 1.063 106 M CA 1.371 56.438 55.300 -0.388 0.000 1.114 106 M CB -1.252 30.895 32.600 -0.754 0.000 1.387 106 M HN 0.275 nan 8.290 nan 0.000 0.420 107 K N 0.828 121.158 120.400 -0.116 0.000 2.057 107 K HA -0.123 3.135 4.320 -1.769 0.000 0.207 107 K C 1.906 178.477 176.600 -0.047 0.000 1.049 107 K CA 1.171 57.430 56.287 -0.047 0.000 0.931 107 K CB -0.419 32.058 32.500 -0.039 0.000 0.714 107 K HN 0.533 nan 8.250 nan 0.000 0.440 108 E N 0.861 121.022 120.200 -0.066 0.000 2.058 108 E HA -0.204 3.084 4.350 -1.769 0.000 0.194 108 E C 2.095 178.680 176.600 -0.024 0.000 0.997 108 E CA 0.858 57.231 56.400 -0.045 0.000 0.801 108 E CB -0.253 29.417 29.700 -0.051 0.000 0.746 108 E HN 0.060 nan 8.360 nan 0.000 0.450 109 L N 1.328 122.532 121.223 -0.032 0.000 2.042 109 L HA -0.169 3.109 4.340 -1.769 0.000 0.210 109 L C 2.174 179.062 176.870 0.029 0.000 1.076 109 L CA 1.466 56.322 54.840 0.027 0.000 0.749 109 L CB -0.286 41.771 42.059 -0.005 0.000 0.893 109 L HN 0.087 nan 8.230 nan 0.000 0.432 110 I N -1.227 119.346 120.570 0.006 0.000 2.286 110 I HA -0.313 2.795 4.170 -1.769 0.000 0.248 110 I C 2.204 178.278 176.117 -0.071 0.000 1.115 110 I CA 1.612 62.906 61.300 -0.009 0.000 1.392 110 I CB -0.652 37.370 38.000 0.037 0.000 1.065 110 I HN 0.276 nan 8.210 nan 0.000 0.418 111 T N 1.365 115.886 114.554 -0.055 0.000 2.684 111 T HA -0.168 3.120 4.350 -1.769 0.000 0.267 111 T C 1.921 176.547 174.700 -0.123 0.000 1.036 111 T CA 1.402 63.456 62.100 -0.077 0.000 1.148 111 T CB -0.358 68.477 68.868 -0.055 0.000 0.863 111 T HN 0.253 nan 8.240 nan 0.000 0.436 112 L N 0.691 121.866 121.223 -0.079 0.000 2.046 112 L HA -0.068 3.210 4.340 -1.769 0.000 0.208 112 L C 3.063 179.757 176.870 -0.293 0.000 1.077 112 L CA 1.155 55.965 54.840 -0.049 0.000 0.747 112 L CB -0.713 41.471 42.059 0.207 0.000 0.896 112 L HN 0.238 nan 8.230 nan 0.000 0.432 113 A N -0.108 122.363 122.820 -0.582 0.000 1.902 113 A HA -0.137 3.121 4.320 -1.769 0.000 0.217 113 A C 1.503 178.687 177.584 -0.668 0.000 1.181 113 A CA 1.124 52.386 52.037 -1.292 0.000 0.623 113 A CB -0.292 18.255 19.000 -0.755 0.000 0.818 113 A HN 0.281 nan 8.150 nan 0.000 0.443 117 E N 0.444 120.634 120.200 -0.016 0.000 2.807 117 E HA -0.157 3.131 4.350 -1.769 0.000 0.169 117 E C -1.038 175.618 176.600 0.093 0.000 1.548 117 E CA 0.788 57.177 56.400 -0.019 0.000 0.697 117 E CB -1.641 28.076 29.700 0.028 0.000 1.106 117 E HN 0.343 nan 8.360 nan 0.000 0.382 118 F N -1.394 118.589 119.950 0.055 0.000 2.626 118 F HA 0.696 4.159 4.527 -1.773 0.000 0.311 118 F C -0.618 175.210 175.800 0.048 0.000 1.088 118 F CA -1.534 56.491 58.000 0.041 0.000 0.949 118 F CB 1.004 40.030 39.000 0.043 0.000 1.322 118 F HN -0.061 nan 8.300 nan 0.000 0.461 119 L N 2.494 123.896 121.223 0.299 0.000 2.421 119 L HA 0.502 3.780 4.340 -1.769 0.000 0.263 119 L C -0.309 176.782 176.870 0.367 0.000 1.122 119 L CA -0.881 54.090 54.840 0.217 0.000 0.804 119 L CB 1.458 43.585 42.059 0.113 0.000 1.150 119 L HN 0.602 nan 8.230 nan 0.000 0.457 120 I N 1.916 122.664 120.570 0.297 0.000 2.354 120 I HA 0.229 3.338 4.170 -1.769 0.000 0.292 120 I C -0.852 175.475 176.117 0.350 0.000 0.989 120 I CA -0.259 61.257 61.300 0.360 0.000 1.188 120 I CB 1.511 39.749 38.000 0.397 0.000 1.342 120 I HN 0.298 nan 8.210 nan 0.000 0.457 121 F N 6.930 126.957 119.950 0.129 0.000 2.445 121 F HA 0.443 3.911 4.527 -1.765 0.000 0.348 121 F C -0.217 175.608 175.800 0.042 0.000 1.125 121 F CA -1.532 56.493 58.000 0.042 0.000 0.983 121 F CB 1.104 40.094 39.000 -0.015 0.000 1.198 121 F HN 0.388 nan 8.300 nan 0.000 0.436 122 E N 3.766 124.089 120.200 0.205 0.000 2.152 122 E HA 0.131 3.419 4.350 -1.769 0.000 0.285 122 E C -0.775 175.668 176.600 -0.262 0.000 1.043 122 E CA 0.060 56.438 56.400 -0.036 0.000 0.839 122 E CB 0.581 30.293 29.700 0.020 0.000 1.069 122 E HN 0.518 nan 8.360 nan 0.000 0.399 123 D N 3.600 123.627 120.400 -0.621 0.000 2.994 123 D HA 0.059 3.637 4.640 -1.769 0.000 0.240 123 D C 0.793 176.938 176.300 -0.259 0.000 1.195 123 D CA -0.026 53.574 54.000 -0.666 0.000 0.957 123 D CB -0.027 40.152 40.800 -1.035 0.000 1.105 123 D HN 0.327 nan 8.370 nan 0.000 0.477 124 R N 1.516 121.860 120.500 -0.260 0.000 2.240 124 R HA 0.085 3.363 4.340 -1.769 0.000 0.203 124 R C 0.324 176.392 176.300 -0.387 0.000 1.011 124 R CA 0.394 56.253 56.100 -0.402 0.000 1.007 124 R CB -0.224 29.584 30.300 -0.819 0.000 0.911 124 R HN 0.043 nan 8.270 nan 0.000 0.468 125 K N 0.678 120.939 120.400 -0.232 0.000 3.278 125 K HA -0.207 3.051 4.320 -1.769 0.000 0.270 125 K C -0.939 175.662 176.600 0.003 0.000 0.955 125 K CA 0.528 56.746 56.287 -0.115 0.000 0.723 125 K CB -2.058 30.424 32.500 -0.029 0.000 1.382 125 K HN 0.152 nan 8.250 nan 0.000 0.461 126 F N 0.695 120.665 119.950 0.033 0.000 2.629 126 F HA -0.011 3.456 4.527 -1.767 0.000 0.369 126 F C 1.276 177.146 175.800 0.116 0.000 1.125 126 F CA 0.959 58.989 58.000 0.051 0.000 1.330 126 F CB 0.609 39.599 39.000 -0.017 0.000 1.071 126 F HN 0.354 nan 8.300 nan 0.000 0.595 127 A N 2.645 125.647 122.820 0.304 0.000 3.426 127 A HA 0.313 3.571 4.320 -1.769 0.000 0.222 127 A C -0.976 176.696 177.584 0.147 0.000 1.090 127 A CA -0.484 51.687 52.037 0.223 0.000 1.026 127 A CB -0.118 19.003 19.000 0.202 0.000 1.342 127 A HN 0.657 nan 8.150 nan 0.000 0.695 128 D N 0.057 120.542 120.400 0.141 0.000 2.652 128 D HA 0.487 4.066 4.640 -1.769 0.000 0.285 128 D C 0.110 176.449 176.300 0.065 0.000 1.173 128 D CA -0.350 53.708 54.000 0.096 0.000 0.981 128 D CB 1.763 42.629 40.800 0.110 0.000 1.440 128 D HN 0.549 nan 8.370 nan 0.000 0.485 129 I N -1.219 119.377 120.570 0.045 0.000 2.938 129 I HA 0.347 3.456 4.170 -1.769 0.000 0.285 129 I C 1.527 177.650 176.117 0.010 0.000 1.182 129 I CA -0.133 61.181 61.300 0.024 0.000 1.388 129 I CB 0.548 38.559 38.000 0.019 0.000 1.390 129 I HN 0.410 nan 8.210 nan 0.000 0.600 130 G N 3.242 112.038 108.800 -0.007 0.000 2.513 130 G HA2 -0.387 2.511 3.960 -1.769 0.000 0.219 130 G HA3 -0.387 2.511 3.960 -1.769 0.000 0.219 130 G C 1.277 176.162 174.900 -0.025 0.000 1.160 130 G CA 1.554 46.637 45.100 -0.028 0.000 0.767 130 G HN 0.894 nan 8.290 nan 0.000 0.571 131 N N -0.395 118.300 118.700 -0.009 0.000 2.166 131 N HA -0.069 3.609 4.740 -1.769 0.000 0.186 131 N C 2.205 177.717 175.510 0.004 0.000 1.019 131 N CA 1.889 54.936 53.050 -0.005 0.000 0.856 131 N CB -0.153 38.334 38.487 0.001 0.000 0.993 131 N HN 0.253 nan 8.380 nan 0.000 0.426 132 T N -0.644 113.920 114.554 0.016 0.000 2.894 132 T HA -0.054 3.235 4.350 -1.769 0.000 0.258 132 T C 1.953 176.682 174.700 0.048 0.000 1.043 132 T CA 1.213 63.335 62.100 0.038 0.000 1.141 132 T CB -0.311 68.588 68.868 0.052 0.000 0.873 132 T HN 0.280 nan 8.240 nan 0.000 0.449 133 V N 2.208 122.135 119.914 0.022 0.000 2.594 133 V HA -0.174 2.884 4.120 -1.769 0.000 0.253 133 V C 2.262 178.292 176.094 -0.106 0.000 1.069 133 V CA 1.777 64.055 62.300 -0.036 0.000 1.082 133 V CB -1.014 30.719 31.823 -0.149 0.000 0.680 133 V HN 0.594 nan 8.190 nan 0.000 0.469 134 K N 1.352 121.718 120.400 -0.057 0.000 2.057 134 K HA -0.183 3.075 4.320 -1.769 0.000 0.207 134 K C 2.124 178.740 176.600 0.027 0.000 1.049 134 K CA 1.870 58.146 56.287 -0.019 0.000 0.931 134 K CB -0.507 31.974 32.500 -0.031 0.000 0.714 134 K HN 0.451 nan 8.250 nan 0.000 0.440 135 K N 0.930 121.351 120.400 0.036 0.000 2.103 135 K HA -0.078 3.181 4.320 -1.769 0.000 0.204 135 K C 2.286 178.952 176.600 0.112 0.000 1.052 135 K CA 1.484 57.803 56.287 0.053 0.000 0.945 135 K CB 0.003 32.529 32.500 0.042 0.000 0.722 135 K HN 0.278 nan 8.250 nan 0.000 0.443 136 Q N -0.672 119.229 119.800 0.168 0.000 2.297 136 Q HA -0.153 3.126 4.340 -1.769 0.000 0.204 136 Q C 1.536 177.797 176.000 0.436 0.000 0.962 136 Q CA 1.029 57.012 55.803 0.299 0.000 0.879 136 Q CB -0.006 28.986 28.738 0.423 0.000 0.947 136 Q HN 0.334 nan 8.270 nan 0.000 0.462 137 Y N 0.943 121.315 120.300 0.120 0.000 2.301 137 Y HA 0.001 3.482 4.550 -1.782 0.000 0.295 137 Y C 1.890 177.815 175.900 0.041 0.000 1.119 137 Y CA 1.123 59.271 58.100 0.081 0.000 1.162 137 Y CB 0.173 38.469 38.460 -0.274 0.000 1.046 137 Y HN 0.007 nan 8.280 nan 0.000 0.538 138 E N -0.384 119.814 120.200 -0.004 0.000 2.190 138 E HA 0.143 3.431 4.350 -1.769 0.000 0.191 138 E C 1.228 177.821 176.600 -0.010 0.000 0.978 138 E CA 0.608 56.937 56.400 -0.118 0.000 0.839 138 E CB -0.097 29.535 29.700 -0.113 0.000 0.787 138 E HN 0.473 nan 8.360 nan 0.000 0.473 139 G N -0.765 108.065 108.800 0.050 0.000 3.135 139 G HA2 0.510 3.408 3.960 -1.769 0.000 0.159 139 G HA3 0.510 3.408 3.960 -1.769 0.000 0.159 139 G C 0.287 175.228 174.900 0.069 0.000 1.244 139 G CA -0.164 44.967 45.100 0.052 0.000 0.965 139 G HN 0.461 nan 8.290 nan 0.000 0.599 140 G N -0.693 108.126 108.800 0.030 0.000 2.641 140 G HA2 -0.149 2.750 3.960 -1.769 0.000 0.254 140 G HA3 -0.149 2.750 3.960 -1.769 0.000 0.254 140 G C 1.097 175.974 174.900 -0.038 0.000 1.315 140 G CA 0.871 45.957 45.100 -0.024 0.000 0.907 140 G HN 1.621 nan 8.290 nan 0.000 0.572 141 I N -3.341 117.119 120.570 -0.182 0.000 2.876 141 I HA 0.285 3.394 4.170 -1.769 0.000 0.264 141 I C 2.196 178.329 176.117 0.027 0.000 1.204 141 I CA 1.213 62.441 61.300 -0.121 0.000 1.485 141 I CB -0.264 37.603 38.000 -0.221 0.000 1.103 141 I HN 0.251 nan 8.210 nan 0.000 0.446 142 F N 1.771 121.747 119.950 0.043 0.000 2.416 142 F HA 0.224 4.686 4.527 -0.109 0.000 0.296 142 F C 1.149 177.183 175.800 0.389 0.000 1.099 142 F CA -0.407 57.615 58.000 0.036 0.000 1.427 142 F CB -0.644 38.302 39.000 -0.090 0.000 1.079 142 F HN -0.020 nan 8.300 nan 0.000 0.536 143 K N 0.578 121.210 120.400 0.387 0.000 3.311 143 K HA -0.249 3.010 4.320 -1.769 0.000 0.270 143 K C 1.045 177.706 176.600 0.101 0.000 0.927 143 K CA 0.118 56.553 56.287 0.247 0.000 0.706 143 K CB -1.795 30.866 32.500 0.268 0.000 1.418 143 K HN 0.347 nan 8.250 nan 0.000 0.459 144 I N 0.085 120.662 120.570 0.012 0.000 2.194 144 I HA -0.362 2.747 4.170 -1.769 0.000 0.246 144 I C 2.474 178.149 176.117 -0.737 0.000 1.093 144 I CA 1.919 62.901 61.300 -0.530 0.000 1.355 144 I CB -0.286 37.675 38.000 -0.064 0.000 1.046 144 I HN 0.573 nan 8.210 nan 0.000 0.413 145 A N -0.323 122.225 122.820 -0.454 0.000 2.067 145 A HA -0.148 3.110 4.320 -1.769 0.000 0.219 145 A C 2.412 179.795 177.584 -0.336 0.000 1.158 145 A CA 1.781 53.480 52.037 -0.563 0.000 0.661 145 A CB -0.519 17.879 19.000 -1.004 0.000 0.801 145 A HN 0.406 nan 8.150 nan 0.000 0.452 146 S N -0.942 114.611 115.700 -0.246 0.000 2.402 146 S HA -0.106 3.302 4.470 -1.769 0.000 0.229 146 S C 1.462 176.105 174.600 0.073 0.000 1.021 146 S CA 1.192 59.372 58.200 -0.033 0.000 0.974 146 S CB -0.345 62.925 63.200 0.116 0.000 0.800 146 S HN 1.024 nan 8.310 nan 0.000 0.484 147 W N 0.047 121.403 121.300 0.093 0.000 2.773 147 W HA 0.629 4.199 4.660 -1.818 0.000 0.297 147 W C 0.027 176.612 176.519 0.111 0.000 1.050 147 W CA -0.240 57.164 57.345 0.098 0.000 1.467 147 W CB -0.073 29.457 29.460 0.116 0.000 0.977 147 W HN 0.098 nan 8.180 nan 0.000 0.573 148 A N 2.697 125.390 122.820 -0.212 0.000 2.276 148 A HA 0.249 3.507 4.320 -1.769 0.000 0.300 148 A C 0.962 178.571 177.584 0.041 0.000 1.235 148 A CA -0.155 51.850 52.037 -0.055 0.000 0.867 148 A CB 0.534 19.343 19.000 -0.318 0.000 1.137 148 A HN 0.125 nan 8.150 nan 0.000 0.527 149 D N 1.726 122.186 120.400 0.100 0.000 2.117 149 D HA -0.036 3.542 4.640 -1.769 0.000 0.198 149 D C 0.329 176.617 176.300 -0.020 0.000 0.982 149 D CA 1.441 55.458 54.000 0.029 0.000 0.828 149 D CB 0.140 40.957 40.800 0.029 0.000 0.967 149 D HN 0.498 nan 8.370 nan 0.000 0.464 150 L N 0.491 121.723 121.223 0.015 0.000 2.370 150 L HA 0.419 3.697 4.340 -1.769 0.000 0.266 150 L C -0.177 176.753 176.870 0.099 0.000 1.002 150 L CA -0.933 53.855 54.840 -0.085 0.000 0.818 150 L CB 2.624 44.498 42.059 -0.309 0.000 1.325 150 L HN -0.206 nan 8.230 nan 0.000 0.418 151 V N -1.227 118.688 119.914 0.002 0.000 3.158 151 V HA 0.752 3.810 4.120 -1.769 0.000 0.311 151 V C -1.258 174.867 176.094 0.052 0.000 1.181 151 V CA -0.735 61.655 62.300 0.151 0.000 1.054 151 V CB 2.087 33.986 31.823 0.127 0.000 1.085 151 V HN 0.905 nan 8.190 nan 0.000 0.446 152 N N 0.244 119.055 118.700 0.186 0.000 2.405 152 N HA 0.882 4.560 4.740 -1.769 0.000 0.285 152 N C -0.875 174.692 175.510 0.096 0.000 1.262 152 N CA -0.219 52.873 53.050 0.069 0.000 0.773 152 N CB 2.137 40.701 38.487 0.128 0.000 1.490 152 N HN 1.489 nan 8.380 nan 0.000 0.486 153 A N -0.001 122.823 122.820 0.008 0.000 2.486 153 A HA 0.502 3.760 4.320 -1.769 0.000 0.300 153 A C -1.153 176.414 177.584 -0.028 0.000 1.048 153 A CA -0.721 51.351 52.037 0.059 0.000 0.696 153 A CB 0.904 19.946 19.000 0.069 0.000 1.278 153 A HN 0.733 nan 8.150 nan 0.000 0.405 154 H N 1.168 120.310 119.070 0.120 0.000 2.615 154 H HA 0.237 3.729 4.556 -1.773 0.000 0.363 154 H C 1.412 176.791 175.328 0.084 0.000 1.148 154 H CA 0.924 57.050 56.048 0.130 0.000 1.401 154 H CB 1.702 31.552 29.762 0.146 0.000 1.461 154 H HN 0.608 nan 8.280 nan 0.000 0.588 155 V N 0.659 120.696 119.914 0.205 0.000 3.608 155 V HA -0.040 3.018 4.120 -1.769 0.000 0.269 155 V C 2.118 178.183 176.094 -0.047 0.000 1.245 155 V CA 0.458 62.758 62.300 -0.000 0.000 1.138 155 V CB -0.482 31.260 31.823 -0.134 0.000 0.841 155 V HN 0.472 nan 8.190 nan 0.000 0.451 156 V N 2.230 122.195 119.914 0.085 0.000 2.370 156 V HA -0.143 2.915 4.120 -1.769 0.000 0.252 156 V C 0.479 176.598 176.094 0.042 0.000 1.068 156 V CA 3.009 65.365 62.300 0.093 0.000 1.061 156 V CB -1.083 30.865 31.823 0.207 0.000 0.656 156 V HN 0.612 nan 8.190 nan 0.000 0.455 157 P HA 0.256 nan 4.420 nan 0.000 0.237 157 P C 0.599 177.902 177.300 0.005 0.000 1.178 157 P CA 1.197 64.315 63.100 0.030 0.000 0.766 157 P CB -0.388 31.336 31.700 0.039 0.000 0.876 158 G N -0.204 108.586 108.800 -0.016 0.000 2.757 158 G HA2 -0.173 2.725 3.960 -1.769 0.000 0.638 158 G HA3 -0.173 2.725 3.960 -1.769 0.000 0.638 158 G C 0.874 175.755 174.900 -0.033 0.000 1.344 158 G CA -0.098 44.987 45.100 -0.025 0.000 0.855 158 G HN 0.165 nan 8.290 nan 0.000 0.537 159 S N -0.680 115.004 115.700 -0.026 0.000 2.507 159 S HA 0.145 3.554 4.470 -1.769 0.000 0.235 159 S C 2.500 177.049 174.600 -0.086 0.000 0.988 159 S CA 1.541 59.700 58.200 -0.068 0.000 0.944 159 S CB -0.164 63.060 63.200 0.040 0.000 0.762 159 S HN 2.184 nan 8.310 nan 0.000 0.526 160 G N 1.400 110.180 108.800 -0.033 0.000 2.462 160 G HA2 -0.169 2.730 3.960 -1.769 0.000 0.220 160 G HA3 -0.169 2.730 3.960 -1.769 0.000 0.220 160 G C 1.366 176.233 174.900 -0.054 0.000 1.121 160 G CA 0.780 45.861 45.100 -0.031 0.000 0.758 160 G HN 0.479 nan 8.290 nan 0.000 0.559 161 V N 0.348 120.229 119.914 -0.054 0.000 2.407 161 V HA -0.158 2.900 4.120 -1.769 0.000 0.248 161 V C 2.941 178.975 176.094 -0.099 0.000 1.055 161 V CA 1.974 64.241 62.300 -0.055 0.000 1.049 161 V CB -0.126 31.693 31.823 -0.006 0.000 0.662 161 V HN 0.229 nan 8.190 nan 0.000 0.455 162 V N 0.016 119.844 119.914 -0.143 0.000 2.379 162 V HA -0.200 2.859 4.120 -1.769 0.000 0.245 162 V C 2.483 178.493 176.094 -0.141 0.000 1.044 162 V CA 2.177 64.381 62.300 -0.161 0.000 1.036 162 V CB -0.763 30.826 31.823 -0.391 0.000 0.664 162 V HN 0.535 nan 8.190 nan 0.000 0.453 163 K N 0.608 120.924 120.400 -0.139 0.000 2.057 163 K HA -0.122 3.137 4.320 -1.769 0.000 0.207 163 K C 2.292 178.831 176.600 -0.101 0.000 1.049 163 K CA 1.594 57.842 56.287 -0.067 0.000 0.931 163 K CB -0.696 31.801 32.500 -0.006 0.000 0.714 163 K HN 0.541 nan 8.250 nan 0.000 0.440 164 G N 1.796 110.537 108.800 -0.098 0.000 2.421 164 G HA2 -0.218 2.680 3.960 -1.769 0.000 0.216 164 G HA3 -0.218 2.680 3.960 -1.769 0.000 0.216 164 G C 1.557 176.373 174.900 -0.141 0.000 1.171 164 G CA 0.551 45.590 45.100 -0.101 0.000 0.775 164 G HN 0.084 nan 8.290 nan 0.000 0.543 165 L N 0.881 121.991 121.223 -0.189 0.000 2.083 165 L HA -0.141 3.138 4.340 -1.769 0.000 0.209 165 L C 3.189 179.836 176.870 -0.372 0.000 1.083 165 L CA 1.668 56.379 54.840 -0.215 0.000 0.752 165 L CB -0.512 41.396 42.059 -0.252 0.000 0.899 165 L HN 0.480 nan 8.230 nan 0.000 0.433 166 Q N 0.307 119.736 119.800 -0.618 0.000 2.224 166 Q HA -0.216 3.063 4.340 -1.769 0.000 0.203 166 Q C 1.558 177.270 176.000 -0.480 0.000 0.970 166 Q CA 1.389 56.578 55.803 -1.023 0.000 0.865 166 Q CB -0.278 28.035 28.738 -0.710 0.000 0.922 166 Q HN 0.526 nan 8.270 nan 0.000 0.445 167 E N 0.340 120.382 120.200 -0.263 0.000 2.338 167 E HA -0.080 3.209 4.350 -1.769 0.000 0.197 167 E C 1.591 178.106 176.600 -0.140 0.000 1.007 167 E CA 0.920 57.225 56.400 -0.158 0.000 0.849 167 E CB 0.371 30.009 29.700 -0.102 0.000 0.774 167 E HN 0.247 nan 8.360 nan 0.000 0.506 168 V N -0.597 119.227 119.914 -0.151 0.000 2.788 168 V HA 0.038 3.096 4.120 -1.769 0.000 0.241 168 V C 2.133 178.121 176.094 -0.177 0.000 1.083 168 V CA 1.391 63.591 62.300 -0.166 0.000 1.103 168 V CB 0.057 31.755 31.823 -0.210 0.000 0.800 168 V HN 0.329 nan 8.190 nan 0.000 0.476 169 G N 0.134 108.852 108.800 -0.135 0.000 2.394 169 G HA2 -0.135 2.764 3.960 -1.769 0.000 0.215 169 G HA3 -0.135 2.764 3.960 -1.769 0.000 0.215 169 G C 1.569 176.475 174.900 0.009 0.000 1.165 169 G CA 0.721 45.841 45.100 0.033 0.000 0.784 169 G HN 0.400 nan 8.290 nan 0.000 0.535 170 L N 0.921 122.041 121.223 -0.171 0.000 1.989 170 L HA -0.061 3.217 4.340 -1.769 0.000 0.211 170 L C 0.067 176.963 176.870 0.044 0.000 1.071 170 L CA 1.288 56.132 54.840 0.007 0.000 0.749 170 L CB -1.232 40.799 42.059 -0.046 0.000 0.890 170 L HN 0.180 nan 8.230 nan 0.000 0.431 171 P HA -0.143 nan 4.420 nan 0.000 0.220 171 P C 1.481 178.799 177.300 0.030 0.000 1.148 171 P CA 1.309 64.411 63.100 0.002 0.000 0.803 171 P CB 0.068 31.749 31.700 -0.030 0.000 0.782 172 L N -2.353 118.886 121.223 0.026 0.000 2.629 172 L HA 0.147 3.425 4.340 -1.769 0.000 0.230 172 L C 0.503 177.450 176.870 0.128 0.000 1.151 172 L CA -0.175 54.690 54.840 0.042 0.000 0.924 172 L CB -1.379 40.659 42.059 -0.036 0.000 1.137 172 L HN 0.114 nan 8.230 nan 0.000 0.457 173 H N 0.864 119.982 119.070 0.080 0.000 2.626 173 H HA -0.186 3.310 4.556 -1.767 0.000 0.317 173 H C -0.009 175.435 175.328 0.194 0.000 1.140 173 H CA 0.052 56.177 56.048 0.128 0.000 1.134 173 H CB -0.783 29.020 29.762 0.068 0.000 1.486 173 H HN 0.154 nan 8.280 nan 0.000 0.417 174 R N -0.063 120.477 120.500 0.066 0.000 2.608 174 R HA 0.803 4.081 4.340 -1.769 0.000 0.255 174 R C 1.000 177.334 176.300 0.056 0.000 1.086 174 R CA -0.199 55.927 56.100 0.043 0.000 1.125 174 R CB 0.936 31.387 30.300 0.253 0.000 1.193 174 R HN 0.448 nan 8.270 nan 0.000 0.553 175 G N -1.242 107.421 108.800 -0.229 0.000 2.630 175 G HA2 0.529 3.427 3.960 -1.769 0.000 0.296 175 G HA3 0.529 3.427 3.960 -1.769 0.000 0.296 175 G C -1.392 173.017 174.900 -0.819 0.000 1.285 175 G CA -0.322 44.375 45.100 -0.671 0.000 0.958 175 G HN 0.571 nan 8.290 nan 0.000 0.479 176 C N 0.336 118.976 119.300 -1.100 0.000 2.797 176 C HA 0.813 4.211 4.460 -1.769 0.000 0.306 176 C C -0.662 173.960 174.990 -0.613 0.000 1.207 176 C CA -0.725 57.775 59.018 -0.862 0.000 1.507 176 C CB 0.254 27.287 27.740 -1.178 0.000 2.028 176 C HN 0.651 nan 8.230 nan 0.000 0.475 177 L N 5.014 125.960 121.223 -0.462 0.000 2.325 177 L HA 0.607 3.885 4.340 -1.769 0.000 0.278 177 L C -0.442 176.272 176.870 -0.259 0.000 1.023 177 L CA -0.518 54.084 54.840 -0.396 0.000 0.811 177 L CB 1.307 43.135 42.059 -0.386 0.000 1.249 177 L HN 0.495 nan 8.230 nan 0.000 0.431 178 L N 3.640 124.719 121.223 -0.239 0.000 2.307 178 L HA 0.460 3.738 4.340 -1.769 0.000 0.282 178 L C -0.213 176.708 176.870 0.085 0.000 1.051 178 L CA -0.589 54.213 54.840 -0.063 0.000 0.804 178 L CB 1.835 43.880 42.059 -0.024 0.000 1.197 178 L HN 0.494 nan 8.230 nan 0.000 0.431 179 I N 2.837 123.445 120.570 0.064 0.000 2.278 179 I HA 0.087 3.195 4.170 -1.769 0.000 0.296 179 I C 1.103 177.361 176.117 0.234 0.000 1.121 179 I CA 0.132 61.492 61.300 0.099 0.000 1.267 179 I CB 1.172 39.120 38.000 -0.086 0.000 1.447 179 I HN 0.784 nan 8.210 nan 0.000 0.509 180 A N 5.518 128.482 122.820 0.239 0.000 2.030 180 A HA 0.159 3.417 4.320 -1.769 0.000 0.215 180 A C 0.727 178.415 177.584 0.173 0.000 1.164 180 A CA 0.796 52.951 52.037 0.197 0.000 0.697 180 A CB 0.153 19.170 19.000 0.029 0.000 0.827 180 A HN 0.672 nan 8.150 nan 0.000 0.457 181 E N -1.427 118.852 120.200 0.132 0.000 2.390 181 E HA 0.599 3.887 4.350 -1.769 0.000 0.277 181 E C -1.373 175.272 176.600 0.075 0.000 0.939 181 E CA -0.541 55.906 56.400 0.078 0.000 0.769 181 E CB 1.867 31.593 29.700 0.043 0.000 1.251 181 E HN 0.253 nan 8.360 nan 0.000 0.450 182 M N 0.790 120.413 119.600 0.038 0.000 2.664 182 M HA 0.236 3.654 4.480 -1.769 0.000 0.314 182 M C 0.846 177.150 176.300 0.006 0.000 1.200 182 M CA -0.591 54.731 55.300 0.037 0.000 0.916 182 M CB 1.949 34.572 32.600 0.039 0.000 1.717 182 M HN 0.637 nan 8.290 nan 0.000 0.470 183 S N -0.973 114.726 115.700 -0.001 0.000 2.527 183 S HA 0.048 3.456 4.470 -1.769 0.000 0.222 183 S C 0.608 175.168 174.600 -0.067 0.000 0.985 183 S CA -0.114 58.067 58.200 -0.032 0.000 0.921 183 S CB -0.436 62.740 63.200 -0.040 0.000 0.772 183 S HN 0.713 nan 8.310 nan 0.000 0.529 184 S N 1.475 117.140 115.700 -0.059 0.000 2.632 184 S HA 0.451 3.859 4.470 -1.769 0.000 0.271 184 S C -0.056 174.505 174.600 -0.065 0.000 1.260 184 S CA -0.679 57.477 58.200 -0.074 0.000 1.010 184 S CB 0.572 63.736 63.200 -0.061 0.000 0.965 184 S HN 0.223 nan 8.310 nan 0.000 0.534 185 T N 1.938 116.452 114.554 -0.067 0.000 2.902 185 T HA 0.463 3.751 4.350 -1.769 0.000 0.301 185 T C 1.448 176.117 174.700 -0.052 0.000 1.012 185 T CA 0.830 62.897 62.100 -0.055 0.000 1.151 185 T CB 0.008 68.846 68.868 -0.050 0.000 0.946 185 T HN 1.529 nan 8.240 nan 0.000 0.542 186 G N 2.759 111.530 108.800 -0.050 0.000 2.159 186 G HA2 -0.290 2.608 3.960 -1.769 0.000 0.256 186 G HA3 -0.290 2.608 3.960 -1.769 0.000 0.256 186 G C 0.439 175.298 174.900 -0.068 0.000 0.977 186 G CA 0.197 45.265 45.100 -0.053 0.000 0.652 186 G HN 1.023 nan 8.290 nan 0.000 0.531 187 S N -0.421 115.235 115.700 -0.072 0.000 2.642 187 S HA 0.217 3.625 4.470 -1.769 0.000 0.308 187 S C 1.657 176.180 174.600 -0.129 0.000 1.255 187 S CA 0.434 58.576 58.200 -0.096 0.000 1.057 187 S CB 0.169 63.322 63.200 -0.078 0.000 0.785 187 S HN 0.557 nan 8.310 nan 0.000 0.500 188 L N 3.897 125.001 121.223 -0.198 0.000 2.607 188 L HA 0.258 3.536 4.340 -1.769 0.000 0.228 188 L C 1.409 178.018 176.870 -0.436 0.000 1.123 188 L CA 0.019 54.709 54.840 -0.251 0.000 0.890 188 L CB -0.359 41.556 42.059 -0.240 0.000 1.103 188 L HN 0.750 nan 8.230 nan 0.000 0.468 189 A N 1.260 123.812 122.820 -0.447 0.000 3.056 189 A HA 0.436 3.694 4.320 -1.769 0.000 0.274 189 A C 0.464 177.986 177.584 -0.103 0.000 1.661 189 A CA -0.055 51.685 52.037 -0.494 0.000 1.363 189 A CB -0.846 18.004 19.000 -0.250 0.000 1.139 189 A HN 0.318 nan 8.150 nan 0.000 0.598 190 T N -2.928 111.596 114.554 -0.050 0.000 2.865 190 T HA 0.771 4.059 4.350 -1.769 0.000 0.294 190 T C 0.750 175.486 174.700 0.060 0.000 1.119 190 T CA 0.149 62.253 62.100 0.007 0.000 1.007 190 T CB 1.212 70.065 68.868 -0.025 0.000 1.225 190 T HN 2.024 nan 8.240 nan 0.000 0.515 191 G N 1.641 110.464 108.800 0.037 0.000 2.622 191 G HA2 -0.327 2.571 3.960 -1.769 0.000 0.307 191 G HA3 -0.327 2.571 3.960 -1.769 0.000 0.307 191 G C 0.501 175.437 174.900 0.059 0.000 1.226 191 G CA 0.842 45.965 45.100 0.038 0.000 0.997 191 G HN 0.833 nan 8.290 nan 0.000 0.551 192 D N -0.572 119.867 120.400 0.064 0.000 2.218 192 D HA -0.026 3.552 4.640 -1.769 0.000 0.204 192 D C 1.822 178.171 176.300 0.082 0.000 0.976 192 D CA 1.655 55.688 54.000 0.055 0.000 0.853 192 D CB -0.171 40.655 40.800 0.044 0.000 0.939 192 D HN 0.479 nan 8.370 nan 0.000 0.481 193 Y N 1.545 121.845 120.300 -0.001 0.000 2.163 193 Y HA -0.232 3.255 4.550 -1.772 0.000 0.288 193 Y C 2.345 178.248 175.900 0.005 0.000 1.136 193 Y CA 1.775 59.880 58.100 0.008 0.000 1.147 193 Y CB -0.213 38.254 38.460 0.012 0.000 0.987 193 Y HN -0.124 nan 8.280 nan 0.000 0.509 194 T N 0.718 115.429 114.554 0.260 0.000 2.720 194 T HA -0.202 3.087 4.350 -1.769 0.000 0.268 194 T C 1.821 176.519 174.700 -0.003 0.000 1.037 194 T CA 1.826 64.000 62.100 0.122 0.000 1.144 194 T CB -0.268 68.636 68.868 0.060 0.000 0.864 194 T HN 0.341 nan 8.240 nan 0.000 0.444 195 R N 0.837 121.333 120.500 -0.007 0.000 2.120 195 R HA 0.039 3.318 4.340 -1.769 0.000 0.234 195 R C 2.791 179.065 176.300 -0.044 0.000 1.123 195 R CA 1.180 57.258 56.100 -0.037 0.000 0.975 195 R CB -0.418 29.870 30.300 -0.020 0.000 0.866 195 R HN 0.375 nan 8.270 nan 0.000 0.446 196 A N 1.146 123.932 122.820 -0.057 0.000 1.930 196 A HA -0.073 3.185 4.320 -1.769 0.000 0.217 196 A C 2.344 179.883 177.584 -0.076 0.000 1.175 196 A CA 1.535 53.522 52.037 -0.084 0.000 0.627 196 A CB -0.492 18.419 19.000 -0.149 0.000 0.815 196 A HN 0.382 nan 8.150 nan 0.000 0.443 197 A N -0.483 122.290 122.820 -0.079 0.000 1.902 197 A HA 0.012 3.270 4.320 -1.769 0.000 0.217 197 A C 2.221 179.877 177.584 0.120 0.000 1.181 197 A CA 1.747 53.792 52.037 0.014 0.000 0.623 197 A CB -0.894 18.150 19.000 0.073 0.000 0.818 197 A HN 0.365 nan 8.150 nan 0.000 0.443 198 V N 0.089 120.009 119.914 0.011 0.000 2.295 198 V HA -0.272 2.786 4.120 -1.769 0.000 0.246 198 V C 2.656 178.763 176.094 0.021 0.000 1.049 198 V CA 2.358 64.651 62.300 -0.012 0.000 1.024 198 V CB -0.828 30.879 31.823 -0.193 0.000 0.648 198 V HN 0.696 nan 8.190 nan 0.000 0.447 199 R N -0.471 120.031 120.500 0.002 0.000 2.083 199 R HA -0.176 3.102 4.340 -1.769 0.000 0.237 199 R C 2.371 178.704 176.300 0.055 0.000 1.137 199 R CA 1.976 58.085 56.100 0.016 0.000 0.951 199 R CB -0.285 30.020 30.300 0.008 0.000 0.851 199 R HN 0.404 nan 8.270 nan 0.000 0.434 200 M N -0.041 119.599 119.600 0.067 0.000 2.080 200 M HA -0.184 3.235 4.480 -1.769 0.000 0.260 200 M C 2.436 178.847 176.300 0.184 0.000 1.068 200 M CA 1.945 57.323 55.300 0.131 0.000 1.109 200 M CB -0.303 32.325 32.600 0.045 0.000 1.342 200 M HN 0.394 nan 8.290 nan 0.000 0.405 201 A N 0.257 123.119 122.820 0.071 0.000 1.883 201 A HA -0.198 3.060 4.320 -1.769 0.000 0.217 201 A C 1.819 179.423 177.584 0.033 0.000 1.186 201 A CA 1.872 53.884 52.037 -0.042 0.000 0.624 201 A CB -0.754 18.032 19.000 -0.356 0.000 0.822 201 A HN 0.589 nan 8.150 nan 0.000 0.444 202 E N -0.464 119.725 120.200 -0.018 0.000 2.427 202 E HA -0.093 3.195 4.350 -1.769 0.000 0.196 202 E C 1.385 178.059 176.600 0.123 0.000 1.028 202 E CA 0.778 57.233 56.400 0.092 0.000 0.864 202 E CB -0.030 29.685 29.700 0.026 0.000 0.813 202 E HN 0.741 nan 8.360 nan 0.000 0.514 203 E N -0.260 119.990 120.200 0.083 0.000 2.474 203 E HA -0.001 3.287 4.350 -1.769 0.000 0.194 203 E C 0.091 176.538 176.600 -0.254 0.000 1.041 203 E CA 0.322 56.691 56.400 -0.052 0.000 0.874 203 E CB 0.327 29.984 29.700 -0.072 0.000 0.914 203 E HN 0.298 nan 8.360 nan 0.000 0.498 204 H N -0.969 118.161 119.070 0.100 0.000 2.587 204 H HA 0.102 3.597 4.556 -1.768 0.000 0.245 204 H C 1.088 176.515 175.328 0.164 0.000 1.238 204 H CA -0.105 56.016 56.048 0.121 0.000 0.963 204 H CB 0.544 30.375 29.762 0.115 0.000 1.904 204 H HN 0.026 nan 8.280 nan 0.000 0.584 205 S N 0.167 116.008 115.700 0.235 0.000 2.507 205 S HA -0.187 3.221 4.470 -1.769 0.000 0.235 205 S C 1.887 176.611 174.600 0.207 0.000 0.988 205 S CA 0.908 59.251 58.200 0.237 0.000 0.944 205 S CB 0.148 63.474 63.200 0.210 0.000 0.762 205 S HN 0.620 nan 8.310 nan 0.000 0.526 206 E N 0.398 120.729 120.200 0.219 0.000 2.268 206 E HA -0.125 3.164 4.350 -1.769 0.000 0.195 206 E C 1.303 178.170 176.600 0.445 0.000 0.995 206 E CA 0.832 57.382 56.400 0.250 0.000 0.836 206 E CB -0.420 29.381 29.700 0.167 0.000 0.763 206 E HN 0.661 nan 8.360 nan 0.000 0.491 207 F N 0.757 120.817 119.950 0.183 0.000 2.658 207 F HA 0.238 3.700 4.527 -1.774 0.000 0.293 207 F C 0.357 176.095 175.800 -0.103 0.000 0.986 207 F CA -0.349 57.703 58.000 0.086 0.000 1.182 207 F CB 0.698 39.737 39.000 0.065 0.000 0.965 207 F HN -0.283 nan 8.300 nan 0.000 0.659 208 V N 3.531 123.387 119.914 -0.096 0.000 2.455 208 V HA 0.152 3.211 4.120 -1.769 0.000 0.273 208 V C 1.112 177.089 176.094 -0.195 0.000 1.045 208 V CA 0.372 62.516 62.300 -0.259 0.000 0.976 208 V CB 0.811 32.577 31.823 -0.095 0.000 0.993 208 V HN 0.226 nan 8.190 nan 0.000 0.475 209 V N 2.145 121.829 119.914 -0.384 0.000 3.578 209 V HA 0.815 3.873 4.120 -1.769 0.000 0.290 209 V C 0.675 176.624 176.094 -0.241 0.000 1.376 209 V CA 0.825 62.914 62.300 -0.352 0.000 1.083 209 V CB -0.183 31.354 31.823 -0.477 0.000 0.911 209 V HN 1.060 nan 8.190 nan 0.000 0.433 210 G N -0.124 108.474 108.800 -0.336 0.000 2.344 210 G HA2 0.420 3.318 3.960 -1.769 0.000 0.282 210 G HA3 0.420 3.318 3.960 -1.769 0.000 0.282 210 G C -1.718 172.617 174.900 -0.942 0.000 1.281 210 G CA -0.602 44.172 45.100 -0.543 0.000 0.877 210 G HN 0.176 nan 8.290 nan 0.000 0.494 211 F N -0.313 119.534 119.950 -0.173 0.000 2.588 211 F HA 0.690 4.155 4.527 -1.769 0.000 0.314 211 F C 0.142 175.907 175.800 -0.059 0.000 1.069 211 F CA -1.107 56.828 58.000 -0.108 0.000 0.931 211 F CB 2.099 41.066 39.000 -0.055 0.000 1.260 211 F HN 0.169 nan 8.300 nan 0.000 0.465 212 I N 2.520 123.191 120.570 0.169 0.000 2.325 212 I HA 0.432 3.540 4.170 -1.769 0.000 0.291 212 I C -0.085 176.146 176.117 0.191 0.000 1.019 212 I CA 0.017 61.409 61.300 0.155 0.000 1.302 212 I CB 0.577 38.644 38.000 0.112 0.000 1.401 212 I HN 0.732 nan 8.210 nan 0.000 0.485 213 S N 3.083 118.890 115.700 0.178 0.000 2.615 213 S HA 0.545 3.954 4.470 -1.769 0.000 0.269 213 S C 0.336 174.998 174.600 0.102 0.000 1.161 213 S CA -0.332 57.950 58.200 0.137 0.000 0.817 213 S CB 1.421 64.710 63.200 0.147 0.000 1.131 213 S HN 0.641 nan 8.310 nan 0.000 0.467 214 G N 0.183 109.019 108.800 0.059 0.000 2.880 214 G HA2 0.453 3.351 3.960 -1.769 0.000 0.209 214 G HA3 0.453 3.351 3.960 -1.769 0.000 0.209 214 G C 0.381 175.297 174.900 0.026 0.000 1.157 214 G CA 0.548 45.674 45.100 0.044 0.000 0.779 214 G HN 1.585 nan 8.290 nan 0.000 0.539 215 S N -1.613 114.088 115.700 0.001 0.000 2.661 215 S HA 0.482 3.890 4.470 -1.769 0.000 0.268 215 S C -0.795 173.687 174.600 -0.198 0.000 1.162 215 S CA -0.999 57.163 58.200 -0.064 0.000 0.817 215 S CB 1.621 64.782 63.200 -0.065 0.000 1.141 215 S HN 0.193 nan 8.310 nan 0.000 0.477 216 R N 0.607 120.902 120.500 -0.342 0.000 2.421 216 R HA 0.406 3.684 4.340 -1.769 0.000 0.305 216 R C 0.830 176.896 176.300 -0.390 0.000 1.039 216 R CA 0.348 56.015 56.100 -0.721 0.000 1.003 216 R CB 0.301 30.333 30.300 -0.447 0.000 0.959 216 R HN 0.749 nan 8.270 nan 0.000 0.427 217 V N 0.109 119.833 119.914 -0.316 0.000 3.572 217 V HA 0.231 3.290 4.120 -1.769 0.000 0.260 217 V C 0.426 176.421 176.094 -0.166 0.000 1.324 217 V CA 0.134 62.305 62.300 -0.216 0.000 1.068 217 V CB 0.882 32.492 31.823 -0.355 0.000 0.837 217 V HN 0.502 nan 8.190 nan 0.000 0.450 218 S N 0.602 116.334 115.700 0.053 0.000 2.503 218 S HA 0.637 4.045 4.470 -1.769 0.000 0.301 218 S C 0.342 175.055 174.600 0.187 0.000 1.087 218 S CA -0.673 57.582 58.200 0.092 0.000 1.042 218 S CB 1.592 64.899 63.200 0.177 0.000 1.043 218 S HN 0.238 nan 8.310 nan 0.000 0.489 219 M N 3.015 122.692 119.600 0.127 0.000 2.505 219 M HA 0.233 3.651 4.480 -1.769 0.000 0.230 219 M C -0.186 176.218 176.300 0.175 0.000 1.153 219 M CA 0.351 55.727 55.300 0.128 0.000 0.997 219 M CB -1.180 31.462 32.600 0.069 0.000 1.606 219 M HN 0.463 nan 8.290 nan 0.000 0.481 220 K N 2.507 123.063 120.400 0.261 0.000 2.262 220 K HA 0.209 3.467 4.320 -1.769 0.000 0.282 220 K C -1.596 175.193 176.600 0.314 0.000 1.066 220 K CA -1.414 55.053 56.287 0.300 0.000 0.901 220 K CB 1.340 34.108 32.500 0.446 0.000 1.089 220 K HN -0.089 nan 8.250 nan 0.000 0.476 221 P HA -0.173 nan 4.420 nan 0.000 0.237 221 P C 0.491 177.856 177.300 0.108 0.000 1.178 221 P CA 0.954 64.157 63.100 0.171 0.000 0.766 221 P CB 0.311 32.084 31.700 0.122 0.000 0.876 222 E N -0.278 119.930 120.200 0.013 0.000 2.482 222 E HA -0.061 3.227 4.350 -1.769 0.000 0.196 222 E C -0.181 176.188 176.600 -0.385 0.000 1.047 222 E CA 0.108 56.399 56.400 -0.181 0.000 0.869 222 E CB -0.543 28.993 29.700 -0.274 0.000 0.836 222 E HN 0.206 nan 8.360 nan 0.000 0.520 223 F N 1.335 121.295 119.950 0.017 0.000 2.408 223 F HA 0.353 3.818 4.527 -1.771 0.000 0.344 223 F C 0.606 176.331 175.800 -0.126 0.000 1.112 223 F CA -0.896 57.050 58.000 -0.091 0.000 1.096 223 F CB 1.029 40.008 39.000 -0.035 0.000 1.129 223 F HN -0.211 nan 8.300 nan 0.000 0.486 224 L N 3.669 124.862 121.223 -0.050 0.000 2.395 224 L HA 0.353 3.631 4.340 -1.769 0.000 0.269 224 L C -0.695 176.085 176.870 -0.149 0.000 1.133 224 L CA -0.464 54.339 54.840 -0.063 0.000 0.812 224 L CB 0.541 42.530 42.059 -0.117 0.000 1.125 224 L HN 0.558 nan 8.230 nan 0.000 0.452 225 H N 2.719 121.887 119.070 0.165 0.000 2.587 225 H HA 0.548 4.043 4.556 -1.769 0.000 0.325 225 H C -1.092 174.298 175.328 0.102 0.000 1.012 225 H CA -0.496 55.661 56.048 0.180 0.000 1.213 225 H CB 1.342 31.210 29.762 0.177 0.000 1.431 225 H HN 0.245 nan 8.280 nan 0.000 0.492 226 L N 2.962 124.284 121.223 0.165 0.000 2.341 226 L HA 0.474 3.752 4.340 -1.769 0.000 0.278 226 L C -0.023 176.930 176.870 0.139 0.000 1.005 226 L CA -0.261 54.646 54.840 0.112 0.000 0.818 226 L CB 1.989 44.074 42.059 0.043 0.000 1.259 226 L HN 0.615 nan 8.230 nan 0.000 0.418 227 T N 4.358 118.988 114.554 0.127 0.000 2.833 227 T HA 0.492 3.781 4.350 -1.769 0.000 0.297 227 T C -2.606 172.156 174.700 0.104 0.000 1.015 227 T CA -1.042 61.129 62.100 0.117 0.000 0.963 227 T CB 1.717 70.653 68.868 0.113 0.000 0.955 227 T HN 0.306 nan 8.240 nan 0.000 0.449 228 P HA 0.482 nan 4.420 nan 0.000 0.281 228 P C 0.429 177.783 177.300 0.090 0.000 1.281 228 P CA -0.151 63.002 63.100 0.087 0.000 0.811 228 P CB 0.696 32.441 31.700 0.074 0.000 1.154 229 G N -1.594 107.275 108.800 0.115 0.000 2.291 229 G HA2 -0.071 2.827 3.960 -1.769 0.000 0.271 229 G HA3 -0.071 2.827 3.960 -1.769 0.000 0.271 229 G C -0.582 174.511 174.900 0.321 0.000 1.099 229 G CA -0.265 44.908 45.100 0.122 0.000 0.919 229 G HN 0.481 nan 8.290 nan 0.000 0.496 230 V N 1.228 121.361 119.914 0.366 0.000 2.531 230 V HA 0.825 3.884 4.120 -1.769 0.000 0.301 230 V C 0.154 176.305 176.094 0.095 0.000 1.034 230 V CA -0.012 62.433 62.300 0.242 0.000 0.865 230 V CB 1.810 33.715 31.823 0.136 0.000 0.995 230 V HN 0.944 nan 8.190 nan 0.000 0.424 231 Q N 3.919 123.776 119.800 0.095 0.000 2.462 231 Q HA 0.591 3.869 4.340 -1.769 0.000 0.285 231 Q C -0.500 175.603 176.000 0.172 0.000 1.035 231 Q CA -0.934 54.900 55.803 0.051 0.000 0.799 231 Q CB 2.073 30.561 28.738 -0.417 0.000 1.452 231 Q HN 0.398 nan 8.270 nan 0.000 0.404 232 L N -0.249 121.068 121.223 0.157 0.000 2.093 232 L HA 0.014 3.292 4.340 -1.769 0.000 0.208 232 L C 0.620 177.494 176.870 0.007 0.000 1.085 232 L CA 1.017 55.854 54.840 -0.005 0.000 0.755 232 L CB -0.155 41.803 42.059 -0.168 0.000 0.904 232 L HN 0.634 nan 8.230 nan 0.000 0.435 233 E N 0.534 120.737 120.200 0.005 0.000 2.283 233 E HA 0.377 3.665 4.350 -1.769 0.000 0.271 233 E C -0.188 176.439 176.600 0.045 0.000 1.031 233 E CA -0.287 56.121 56.400 0.013 0.000 0.868 233 E CB 1.361 31.062 29.700 0.002 0.000 1.094 233 E HN 0.084 nan 8.360 nan 0.000 0.401 234 A N 1.189 124.043 122.820 0.055 0.000 2.520 234 A HA 0.490 3.748 4.320 -1.769 0.000 0.235 234 A C 0.702 178.351 177.584 0.107 0.000 1.065 234 A CA 1.001 53.088 52.037 0.084 0.000 0.764 234 A CB 0.057 19.092 19.000 0.058 0.000 1.002 234 A HN 0.686 nan 8.150 nan 0.000 0.502 235 G N -0.512 108.386 108.800 0.163 0.000 2.356 235 G HA2 0.617 3.515 3.960 -1.769 0.000 0.266 235 G HA3 0.617 3.515 3.960 -1.769 0.000 0.266 235 G C -0.267 174.788 174.900 0.257 0.000 1.312 235 G CA 0.157 45.366 45.100 0.181 0.000 0.922 235 G HN 2.218 nan 8.290 nan 0.000 0.480 236 G N -1.001 107.949 108.800 0.251 0.000 2.570 236 G HA2 0.733 3.631 3.960 -1.769 0.000 0.310 236 G HA3 0.733 3.631 3.960 -1.769 0.000 0.310 236 G C -1.551 173.436 174.900 0.144 0.000 1.266 236 G CA 0.934 46.081 45.100 0.078 0.000 0.825 236 G HN 1.406 nan 8.290 nan 0.000 0.483 237 D N -1.945 118.467 120.400 0.021 0.000 2.650 237 D HA 0.350 3.929 4.640 -1.769 0.000 0.255 237 D C -0.043 176.264 176.300 0.012 0.000 1.135 237 D CA -0.832 53.199 54.000 0.052 0.000 1.099 237 D CB 0.633 41.468 40.800 0.058 0.000 1.273 237 D HN 0.110 nan 8.370 nan 0.000 0.628 238 N N -1.071 117.637 118.700 0.012 0.000 2.313 238 N HA 0.193 3.872 4.740 -1.769 0.000 0.207 238 N C -0.185 175.319 175.510 -0.010 0.000 1.141 238 N CA 0.186 53.237 53.050 0.002 0.000 0.830 238 N CB 0.213 38.705 38.487 0.007 0.000 1.008 238 N HN 0.363 nan 8.380 nan 0.000 0.481 239 L N -1.188 120.023 121.223 -0.020 0.000 3.320 239 L HA 0.316 3.594 4.340 -1.769 0.000 0.331 239 L C 0.877 177.721 176.870 -0.044 0.000 1.306 239 L CA -0.287 54.536 54.840 -0.029 0.000 0.892 239 L CB 0.660 42.703 42.059 -0.026 0.000 1.337 239 L HN 0.079 nan 8.230 nan 0.000 0.604 240 G N 0.032 108.801 108.800 -0.052 0.000 2.175 240 G HA2 -0.317 2.582 3.960 -1.769 0.000 0.244 240 G HA3 -0.317 2.582 3.960 -1.769 0.000 0.244 240 G C 0.181 175.018 174.900 -0.105 0.000 0.982 240 G CA 0.151 45.211 45.100 -0.066 0.000 0.641 240 G HN 0.391 nan 8.290 nan 0.000 0.527 241 Q N 0.943 120.657 119.800 -0.142 0.000 2.352 241 Q HA 0.623 3.901 4.340 -1.769 0.000 0.260 241 Q C 0.225 176.012 176.000 -0.355 0.000 0.976 241 Q CA 0.449 56.092 55.803 -0.267 0.000 0.881 241 Q CB 0.389 28.932 28.738 -0.325 0.000 1.235 241 Q HN 0.570 nan 8.270 nan 0.000 0.419 242 Q N 2.549 122.109 119.800 -0.401 0.000 2.365 242 Q HA 0.424 3.703 4.340 -1.769 0.000 0.269 242 Q C -1.324 174.419 176.000 -0.428 0.000 1.061 242 Q CA -0.627 54.983 55.803 -0.322 0.000 0.816 242 Q CB 1.937 30.591 28.738 -0.140 0.000 1.325 242 Q HN 0.645 nan 8.270 nan 0.000 0.446 243 Y N 0.656 120.969 120.300 0.023 0.000 2.409 243 Y HA 0.459 3.946 4.550 -1.771 0.000 0.339 243 Y C 0.208 176.130 175.900 0.037 0.000 1.033 243 Y CA -0.788 57.332 58.100 0.033 0.000 1.094 243 Y CB 1.695 40.179 38.460 0.040 0.000 1.210 243 Y HN 0.514 nan 8.280 nan 0.000 0.456 244 N N 0.188 119.025 118.700 0.229 0.000 2.321 244 N HA 0.322 4.000 4.740 -1.769 0.000 0.290 244 N C -1.215 174.389 175.510 0.157 0.000 1.212 244 N CA -0.609 52.531 53.050 0.150 0.000 0.767 244 N CB 2.188 40.735 38.487 0.100 0.000 1.494 244 N HN 0.648 nan 8.380 nan 0.000 0.479 245 S N -0.016 115.754 115.700 0.118 0.000 2.617 245 S HA 0.349 3.757 4.470 -1.769 0.000 0.269 245 S C -1.852 172.820 174.600 0.121 0.000 1.292 245 S CA -0.871 57.398 58.200 0.115 0.000 1.010 245 S CB 1.764 65.007 63.200 0.072 0.000 0.944 245 S HN 0.267 nan 8.310 nan 0.000 0.536 246 P HA -0.156 nan 4.420 nan 0.000 0.215 246 P C 1.654 179.016 177.300 0.103 0.000 1.153 246 P CA 1.278 64.463 63.100 0.142 0.000 0.853 246 P CB 0.010 31.809 31.700 0.165 0.000 0.788 247 Q N -0.178 119.666 119.800 0.074 0.000 2.084 247 Q HA -0.250 3.028 4.340 -1.769 0.000 0.202 247 Q C 2.212 178.241 176.000 0.049 0.000 0.978 247 Q CA 1.636 57.471 55.803 0.054 0.000 0.844 247 Q CB -0.299 28.459 28.738 0.034 0.000 0.898 247 Q HN 0.058 nan 8.270 nan 0.000 0.426 248 E N -0.376 119.855 120.200 0.052 0.000 2.051 248 E HA -0.146 3.142 4.350 -1.769 0.000 0.192 248 E C 1.808 178.437 176.600 0.049 0.000 0.991 248 E CA 1.639 58.066 56.400 0.045 0.000 0.799 248 E CB -0.274 29.456 29.700 0.049 0.000 0.748 248 E HN 0.240 nan 8.360 nan 0.000 0.449 249 V N 0.584 120.540 119.914 0.069 0.000 2.379 249 V HA -0.165 2.894 4.120 -1.769 0.000 0.245 249 V C 2.222 178.360 176.094 0.073 0.000 1.044 249 V CA 1.390 63.733 62.300 0.072 0.000 1.036 249 V CB -0.312 31.569 31.823 0.095 0.000 0.664 249 V HN 0.328 nan 8.190 nan 0.000 0.453 250 I N 0.451 121.075 120.570 0.090 0.000 2.429 250 I HA 0.035 3.144 4.170 -1.769 0.000 0.247 250 I C 2.528 178.686 176.117 0.068 0.000 1.099 250 I CA 1.788 63.151 61.300 0.104 0.000 1.422 250 I CB -1.807 36.278 38.000 0.142 0.000 1.112 250 I HN 0.344 nan 8.210 nan 0.000 0.430 251 G N 1.334 110.163 108.800 0.048 0.000 2.404 251 G HA2 -0.136 2.762 3.960 -1.769 0.000 0.213 251 G HA3 -0.136 2.762 3.960 -1.769 0.000 0.213 251 G C 1.698 176.600 174.900 0.005 0.000 1.189 251 G CA 0.287 45.397 45.100 0.017 0.000 0.796 251 G HN 0.205 nan 8.290 nan 0.000 0.532 252 K N 0.306 120.712 120.400 0.010 0.000 2.166 252 K HA 0.150 3.409 4.320 -1.769 0.000 0.201 252 K C 2.322 178.919 176.600 -0.005 0.000 1.052 252 K CA 0.269 56.557 56.287 0.001 0.000 0.969 252 K CB 0.001 32.504 32.500 0.004 0.000 0.761 252 K HN 0.189 nan 8.250 nan 0.000 0.459 253 R N -0.076 120.425 120.500 0.001 0.000 2.300 253 R HA 0.078 3.356 4.340 -1.769 0.000 0.199 253 R C 0.712 176.991 176.300 -0.035 0.000 0.920 253 R CA 0.571 56.662 56.100 -0.014 0.000 1.046 253 R CB 0.335 30.634 30.300 -0.002 0.000 0.984 253 R HN 0.365 nan 8.270 nan 0.000 0.493 254 G N 1.002 109.795 108.800 -0.013 0.000 2.143 254 G HA2 -0.284 2.615 3.960 -1.769 0.000 0.248 254 G HA3 -0.284 2.615 3.960 -1.769 0.000 0.248 254 G C 0.133 175.028 174.900 -0.009 0.000 0.991 254 G CA 0.298 45.387 45.100 -0.018 0.000 0.689 254 G HN 0.304 nan 8.290 nan 0.000 0.522 255 S N -0.260 115.459 115.700 0.032 0.000 2.596 255 S HA 0.401 3.809 4.470 -1.769 0.000 0.260 255 S C 1.070 175.789 174.600 0.197 0.000 1.336 255 S CA 0.169 58.433 58.200 0.107 0.000 0.993 255 S CB 0.808 64.078 63.200 0.117 0.000 0.923 255 S HN 0.295 nan 8.310 nan 0.000 0.567 256 D N -0.154 120.398 120.400 0.253 0.000 2.431 256 D HA 0.288 3.866 4.640 -1.769 0.000 0.235 256 D C 0.154 176.556 176.300 0.170 0.000 0.980 256 D CA 0.799 54.966 54.000 0.279 0.000 0.912 256 D CB 0.352 41.306 40.800 0.256 0.000 1.056 256 D HN 0.295 nan 8.370 nan 0.000 0.494 257 I N 1.683 122.322 120.570 0.115 0.000 2.582 257 I HA 0.273 3.381 4.170 -1.769 0.000 0.292 257 I C -0.470 175.705 176.117 0.097 0.000 1.066 257 I CA -1.037 60.303 61.300 0.067 0.000 1.053 257 I CB 2.846 40.845 38.000 -0.001 0.000 1.241 257 I HN -0.167 nan 8.210 nan 0.000 0.421 258 I N 3.959 124.589 120.570 0.101 0.000 2.385 258 I HA 0.575 3.683 4.170 -1.769 0.000 0.294 258 I C -0.787 175.365 176.117 0.058 0.000 0.988 258 I CA -0.474 60.884 61.300 0.096 0.000 1.265 258 I CB 1.353 39.426 38.000 0.122 0.000 1.388 258 I HN 0.374 nan 8.210 nan 0.000 0.480 259 I N 6.325 126.926 120.570 0.051 0.000 2.339 259 I HA 0.433 3.541 4.170 -1.769 0.000 0.290 259 I C -0.678 175.417 176.117 -0.036 0.000 0.994 259 I CA -0.780 60.532 61.300 0.020 0.000 1.191 259 I CB 1.806 39.843 38.000 0.062 0.000 1.343 259 I HN 0.380 nan 8.210 nan 0.000 0.458 260 V N 5.737 125.579 119.914 -0.119 0.000 2.577 260 V HA 0.542 3.600 4.120 -1.769 0.000 0.303 260 V C 0.540 176.516 176.094 -0.196 0.000 1.042 260 V CA -0.322 61.836 62.300 -0.237 0.000 0.872 260 V CB 1.394 32.888 31.823 -0.549 0.000 0.998 260 V HN 0.942 nan 8.190 nan 0.000 0.423 261 G N 3.234 111.952 108.800 -0.136 0.000 2.601 261 G HA2 0.109 3.007 3.960 -1.769 0.000 0.214 261 G HA3 0.109 3.007 3.960 -1.769 0.000 0.214 261 G C 1.073 175.908 174.900 -0.108 0.000 2.067 261 G CA -0.144 44.901 45.100 -0.093 0.000 0.774 261 G HN 0.548 nan 8.290 nan 0.000 0.729 262 R N 0.349 120.812 120.500 -0.062 0.000 2.127 262 R HA -0.049 3.229 4.340 -1.769 0.000 0.238 262 R C 2.634 178.871 176.300 -0.104 0.000 1.134 262 R CA 1.100 57.165 56.100 -0.058 0.000 0.975 262 R CB -0.510 29.787 30.300 -0.006 0.000 0.865 262 R HN 0.404 nan 8.270 nan 0.000 0.447 263 G N 0.593 109.278 108.800 -0.193 0.000 2.462 263 G HA2 -0.230 2.668 3.960 -1.769 0.000 0.220 263 G HA3 -0.230 2.668 3.960 -1.769 0.000 0.220 263 G C 1.331 176.203 174.900 -0.046 0.000 1.121 263 G CA 0.810 45.819 45.100 -0.151 0.000 0.758 263 G HN 0.230 nan 8.290 nan 0.000 0.559 264 I N 0.050 120.537 120.570 -0.139 0.000 2.685 264 I HA 0.097 3.205 4.170 -1.769 0.000 0.251 264 I C 2.308 178.402 176.117 -0.039 0.000 1.102 264 I CA -0.054 61.213 61.300 -0.055 0.000 1.442 264 I CB 0.014 37.950 38.000 -0.106 0.000 1.194 264 I HN -0.031 nan 8.210 nan 0.000 0.448 265 I N 0.604 121.138 120.570 -0.060 0.000 2.286 265 I HA -0.202 2.906 4.170 -1.769 0.000 0.248 265 I C 2.280 178.382 176.117 -0.025 0.000 1.115 265 I CA 1.548 62.822 61.300 -0.042 0.000 1.392 265 I CB -1.148 36.827 38.000 -0.043 0.000 1.065 265 I HN 0.140 nan 8.210 nan 0.000 0.418 266 S N 0.584 116.271 115.700 -0.022 0.000 2.527 266 S HA 0.224 3.632 4.470 -1.769 0.000 0.222 266 S C 1.161 175.758 174.600 -0.006 0.000 0.985 266 S CA 0.067 58.260 58.200 -0.012 0.000 0.921 266 S CB -0.166 63.027 63.200 -0.011 0.000 0.772 266 S HN 0.444 nan 8.310 nan 0.000 0.529 267 A N 1.133 123.953 122.820 -0.001 0.000 2.425 267 A HA 0.673 3.931 4.320 -1.769 0.000 0.242 267 A C 1.542 179.126 177.584 0.001 0.000 1.077 267 A CA 0.244 52.285 52.037 0.007 0.000 0.781 267 A CB -0.026 18.988 19.000 0.023 0.000 1.020 267 A HN 0.323 nan 8.150 nan 0.000 0.494 268 A N 0.648 123.469 122.820 0.001 0.000 1.858 268 A HA -0.023 3.235 4.320 -1.769 0.000 0.216 268 A C 1.049 178.632 177.584 -0.002 0.000 1.190 268 A CA 1.843 53.879 52.037 -0.001 0.000 0.617 268 A CB -0.328 18.671 19.000 -0.001 0.000 0.827 268 A HN 0.787 nan 8.150 nan 0.000 0.443 269 D N -1.221 119.179 120.400 -0.000 0.000 2.456 269 D HA 0.413 3.991 4.640 -1.769 0.000 0.219 269 D C 0.835 177.136 176.300 0.002 0.000 1.126 269 D CA -0.328 53.672 54.000 -0.001 0.000 0.890 269 D CB 0.753 41.551 40.800 -0.002 0.000 1.025 269 D HN 0.051 nan 8.370 nan 0.000 0.511 270 R N 2.175 122.673 120.500 -0.004 0.000 2.148 270 R HA 0.016 3.294 4.340 -1.769 0.000 0.223 270 R C 1.720 178.016 176.300 -0.006 0.000 1.088 270 R CA 0.345 56.442 56.100 -0.005 0.000 0.985 270 R CB -0.169 30.119 30.300 -0.021 0.000 0.880 270 R HN 0.377 nan 8.270 nan 0.000 0.451 271 L N 1.006 122.222 121.223 -0.013 0.000 2.027 271 L HA -0.092 3.187 4.340 -1.769 0.000 0.206 271 L C 2.042 178.910 176.870 -0.003 0.000 1.074 271 L CA 1.903 56.733 54.840 -0.017 0.000 0.745 271 L CB -0.639 41.405 42.059 -0.024 0.000 0.898 271 L HN 0.234 nan 8.230 nan 0.000 0.433 272 E N -0.495 119.705 120.200 0.001 0.000 2.058 272 E HA -0.278 3.011 4.350 -1.769 0.000 0.194 272 E C 2.077 178.689 176.600 0.020 0.000 0.997 272 E CA 1.452 57.854 56.400 0.004 0.000 0.801 272 E CB -0.230 29.470 29.700 -0.001 0.000 0.746 272 E HN 0.596 nan 8.360 nan 0.000 0.450 273 A N 1.168 124.013 122.820 0.042 0.000 1.883 273 A HA -0.159 3.100 4.320 -1.769 0.000 0.217 273 A C 2.432 180.131 177.584 0.192 0.000 1.186 273 A CA 2.129 54.230 52.037 0.108 0.000 0.624 273 A CB -0.952 18.123 19.000 0.125 0.000 0.822 273 A HN 0.452 nan 8.150 nan 0.000 0.444 274 A N -0.689 122.200 122.820 0.115 0.000 1.902 274 A HA -0.154 3.105 4.320 -1.769 0.000 0.217 274 A C 1.962 179.606 177.584 0.100 0.000 1.181 274 A CA 1.691 53.793 52.037 0.107 0.000 0.623 274 A CB -0.444 18.562 19.000 0.011 0.000 0.818 274 A HN 0.471 nan 8.150 nan 0.000 0.443 275 E N -0.289 119.939 120.200 0.047 0.000 2.110 275 E HA -0.180 3.108 4.350 -1.769 0.000 0.193 275 E C 2.058 178.674 176.600 0.028 0.000 0.988 275 E CA 1.371 57.787 56.400 0.027 0.000 0.804 275 E CB -0.391 29.311 29.700 0.004 0.000 0.745 275 E HN 0.746 nan 8.360 nan 0.000 0.458 276 M N -0.711 118.890 119.600 0.001 0.000 2.159 276 M HA -0.162 3.256 4.480 -1.769 0.000 0.263 276 M C 2.019 178.242 176.300 -0.129 0.000 1.063 276 M CA 1.375 56.623 55.300 -0.086 0.000 1.110 276 M CB -0.403 32.093 32.600 -0.173 0.000 1.374 276 M HN 0.102 nan 8.290 nan 0.000 0.411 277 Y N -0.317 119.993 120.300 0.017 0.000 2.263 277 Y HA -0.132 3.358 4.550 -1.767 0.000 0.292 277 Y C 2.677 178.615 175.900 0.063 0.000 1.130 277 Y CA 1.335 59.453 58.100 0.031 0.000 1.179 277 Y CB -0.328 38.139 38.460 0.012 0.000 0.998 277 Y HN 0.164 nan 8.280 nan 0.000 0.532 278 R N 0.987 121.600 120.500 0.188 0.000 2.073 278 R HA -0.175 3.104 4.340 -1.769 0.000 0.234 278 R C 1.936 178.353 176.300 0.194 0.000 1.134 278 R CA 1.763 57.959 56.100 0.159 0.000 0.952 278 R CB -0.115 30.231 30.300 0.077 0.000 0.850 278 R HN 0.248 nan 8.270 nan 0.000 0.433 279 K N -0.068 120.412 120.400 0.134 0.000 2.097 279 K HA -0.081 3.177 4.320 -1.769 0.000 0.206 279 K C 2.111 178.817 176.600 0.176 0.000 1.049 279 K CA 1.299 57.681 56.287 0.158 0.000 0.933 279 K CB -0.123 32.427 32.500 0.084 0.000 0.717 279 K HN 0.232 nan 8.250 nan 0.000 0.442 280 A N 1.628 124.515 122.820 0.113 0.000 1.858 280 A HA -0.138 3.120 4.320 -1.769 0.000 0.216 280 A C 2.402 180.082 177.584 0.160 0.000 1.190 280 A CA 1.964 54.058 52.037 0.096 0.000 0.617 280 A CB -0.805 18.208 19.000 0.021 0.000 0.827 280 A HN 0.330 nan 8.150 nan 0.000 0.443 281 A N -1.774 121.176 122.820 0.216 0.000 1.930 281 A HA -0.149 3.110 4.320 -1.769 0.000 0.217 281 A C 2.117 179.890 177.584 0.315 0.000 1.175 281 A CA 1.258 53.442 52.037 0.246 0.000 0.627 281 A CB -0.796 18.357 19.000 0.254 0.000 0.815 281 A HN 0.842 nan 8.150 nan 0.000 0.443 282 W N 0.801 122.207 121.300 0.178 0.000 2.379 282 W HA -0.159 3.439 4.660 -1.770 0.000 0.307 282 W C 1.950 178.612 176.519 0.238 0.000 1.200 282 W CA 2.060 59.552 57.345 0.245 0.000 1.297 282 W CB -0.080 29.493 29.460 0.188 0.000 1.140 282 W HN 0.497 nan 8.180 nan 0.000 0.507 283 E N 0.986 121.317 120.200 0.218 0.000 2.110 283 E HA -0.153 3.135 4.350 -1.769 0.000 0.193 283 E C 2.133 178.722 176.600 -0.018 0.000 0.988 283 E CA 2.204 58.643 56.400 0.065 0.000 0.804 283 E CB -0.724 29.035 29.700 0.098 0.000 0.745 283 E HN 0.121 nan 8.360 nan 0.000 0.458 284 A N -0.065 122.779 122.820 0.040 0.000 1.908 284 A HA -0.204 3.054 4.320 -1.769 0.000 0.218 284 A C 2.261 179.830 177.584 -0.024 0.000 1.181 284 A CA 1.715 53.763 52.037 0.019 0.000 0.627 284 A CB -1.153 17.888 19.000 0.069 0.000 0.818 284 A HN 0.568 nan 8.150 nan 0.000 0.445 285 Y N 0.632 120.835 120.300 -0.161 0.000 2.145 285 Y HA -0.180 3.309 4.550 -1.768 0.000 0.286 285 Y C 1.907 177.573 175.900 -0.389 0.000 1.145 285 Y CA 1.847 59.772 58.100 -0.292 0.000 1.148 285 Y CB -0.519 37.699 38.460 -0.404 0.000 0.981 285 Y HN 0.203 nan 8.280 nan 0.000 0.507 286 L N -0.604 120.170 121.223 -0.748 0.000 2.046 286 L HA -0.233 3.046 4.340 -1.769 0.000 0.208 286 L C 2.856 179.458 176.870 -0.447 0.000 1.077 286 L CA 1.724 56.118 54.840 -0.742 0.000 0.747 286 L CB -0.954 40.843 42.059 -0.437 0.000 0.896 286 L HN 0.305 nan 8.230 nan 0.000 0.432 287 S N -0.140 115.393 115.700 -0.278 0.000 2.368 287 S HA -0.241 3.168 4.470 -1.769 0.000 0.225 287 S C 2.203 176.690 174.600 -0.188 0.000 1.030 287 S CA 1.384 59.477 58.200 -0.179 0.000 0.999 287 S CB -0.179 62.958 63.200 -0.105 0.000 0.844 287 S HN 0.324 nan 8.310 nan 0.000 0.459 288 R N -0.228 120.146 120.500 -0.210 0.000 2.115 288 R HA -0.015 3.263 4.340 -1.769 0.000 0.230 288 R C 2.226 178.395 176.300 -0.219 0.000 1.111 288 R CA 1.281 57.279 56.100 -0.170 0.000 0.976 288 R CB -0.389 29.837 30.300 -0.123 0.000 0.870 288 R HN 0.433 nan 8.270 nan 0.000 0.445 289 L N -0.016 120.989 121.223 -0.364 0.000 2.141 289 L HA 0.103 3.382 4.340 -1.769 0.000 0.209 289 L C 0.863 177.589 176.870 -0.241 0.000 1.094 289 L CA 1.940 56.560 54.840 -0.368 0.000 0.763 289 L CB -0.372 41.310 42.059 -0.628 0.000 0.908 289 L HN 0.486 nan 8.230 nan 0.000 0.437 290 G N 0.000 108.668 108.800 -0.221 0.000 5.446 290 G HA2 0.000 2.898 3.960 -1.769 0.000 0.244 290 G HA3 0.000 2.898 3.960 -1.769 0.000 0.244 290 G CA 0.000 45.012 45.100 -0.147 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925