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 3bk0_1_A 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 0.000 176.595 176.600 -0.009 0.000 0.988 34 K CA 0.000 56.280 56.287 -0.011 0.000 0.838 34 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 35 E N 4.132 124.317 120.200 -0.024 0.000 2.324 35 E HA 0.205 4.561 4.350 0.009 0.000 0.271 35 E C -0.865 175.717 176.600 -0.030 0.000 1.028 35 E CA -0.323 56.062 56.400 -0.024 0.000 0.890 35 E CB 0.576 30.246 29.700 -0.049 0.000 1.004 35 E HN 0.405 nan 8.360 nan 0.000 0.431 36 L N 3.727 124.951 121.223 0.002 0.000 2.375 36 L HA 0.270 4.616 4.340 0.009 0.000 0.271 36 L C 0.605 177.479 176.870 0.008 0.000 1.107 36 L CA -0.734 54.113 54.840 0.012 0.000 0.806 36 L CB 1.359 43.445 42.059 0.045 0.000 1.146 36 L HN 0.669 nan 8.230 nan 0.000 0.447 37 S N 0.604 116.313 115.700 0.015 0.000 2.596 37 S HA 0.149 4.625 4.470 0.009 0.000 0.260 37 S C 1.031 175.709 174.600 0.130 0.000 1.336 37 S CA -0.419 57.808 58.200 0.044 0.000 0.993 37 S CB 0.361 63.615 63.200 0.090 0.000 0.923 37 S HN 0.378 nan 8.310 nan 0.000 0.567 38 F N 1.412 121.496 119.950 0.224 0.000 2.126 38 F HA 0.077 4.608 4.527 0.008 0.000 0.299 38 F C 2.751 178.615 175.800 0.106 0.000 1.096 38 F CA 1.228 59.288 58.000 0.100 0.000 1.255 38 F CB -1.569 37.450 39.000 0.033 0.000 0.997 38 F HN 0.794 nan 8.300 nan 0.000 0.479 39 G N -0.777 108.212 108.800 0.315 0.000 2.422 39 G HA2 -0.135 3.830 3.960 0.009 0.000 0.218 39 G HA3 -0.135 3.830 3.960 0.009 0.000 0.218 39 G C 1.873 176.859 174.900 0.142 0.000 1.146 39 G CA 0.922 46.145 45.100 0.204 0.000 0.769 39 G HN 0.487 nan 8.290 nan 0.000 0.547 40 A N 0.622 123.520 122.820 0.130 0.000 1.898 40 A HA 0.134 4.459 4.320 0.009 0.000 0.214 40 A C 2.394 180.030 177.584 0.087 0.000 1.183 40 A CA 1.252 53.343 52.037 0.090 0.000 0.622 40 A CB -0.307 18.734 19.000 0.069 0.000 0.824 40 A HN 0.314 nan 8.150 nan 0.000 0.444 41 R N -0.284 120.286 120.500 0.116 0.000 2.159 41 R HA -0.094 4.252 4.340 0.009 0.000 0.237 41 R C 2.212 178.560 176.300 0.080 0.000 1.131 41 R CA 1.063 57.227 56.100 0.106 0.000 0.982 41 R CB -0.405 29.992 30.300 0.161 0.000 0.868 41 R HN 0.503 nan 8.270 nan 0.000 0.453 42 A N 0.901 123.777 122.820 0.092 0.000 2.121 42 A HA -0.142 4.183 4.320 0.009 0.000 0.218 42 A C 1.372 178.978 177.584 0.038 0.000 1.154 42 A CA 1.160 53.233 52.037 0.060 0.000 0.679 42 A CB -0.073 18.970 19.000 0.072 0.000 0.795 42 A HN 0.329 nan 8.150 nan 0.000 0.458 43 E N -0.687 119.538 120.200 0.041 0.000 2.481 43 E HA 0.237 4.592 4.350 0.009 0.000 0.198 43 E C -0.464 176.146 176.600 0.016 0.000 1.027 43 E CA -0.474 55.941 56.400 0.026 0.000 0.900 43 E CB 0.144 29.862 29.700 0.031 0.000 0.993 43 E HN 0.528 nan 8.360 nan 0.000 0.482 44 L N 2.031 123.263 121.223 0.016 0.000 2.514 44 L HA -0.029 4.316 4.340 0.009 0.000 0.280 44 L C -1.375 175.491 176.870 -0.007 0.000 1.223 44 L CA -0.942 53.902 54.840 0.007 0.000 0.864 44 L CB 0.180 42.241 42.059 0.003 0.000 1.118 44 L HN -0.128 nan 8.230 nan 0.000 0.494 45 P HA -0.168 nan 4.420 nan 0.000 0.216 45 P C 0.902 178.189 177.300 -0.023 0.000 1.153 45 P CA 1.569 64.663 63.100 -0.011 0.000 0.858 45 P CB 0.136 31.833 31.700 -0.004 0.000 0.789 46 R N -1.707 118.774 120.500 -0.031 0.000 2.334 46 R HA 0.159 4.504 4.340 0.009 0.000 0.220 46 R C 0.528 176.780 176.300 -0.080 0.000 0.917 46 R CA -0.617 55.454 56.100 -0.049 0.000 1.073 46 R CB -0.438 29.835 30.300 -0.045 0.000 1.056 46 R HN 0.189 nan 8.270 nan 0.000 0.506 47 I N 1.568 122.097 120.570 -0.069 0.000 2.815 47 I HA -0.154 4.022 4.170 0.009 0.000 0.291 47 I C 0.616 176.706 176.117 -0.045 0.000 1.209 47 I CA 0.169 61.426 61.300 -0.070 0.000 1.431 47 I CB 0.119 38.097 38.000 -0.037 0.000 1.351 47 I HN 0.115 nan 8.210 nan 0.000 0.585 48 H N 8.776 127.768 119.070 -0.130 0.000 2.652 48 H HA 0.203 4.764 4.556 0.009 0.000 0.349 48 H C -1.930 173.363 175.328 -0.057 0.000 1.099 48 H CA -1.628 54.367 56.048 -0.088 0.000 1.417 48 H CB 1.366 31.059 29.762 -0.115 0.000 1.457 48 H HN 0.438 nan 8.280 nan 0.000 0.568 49 P HA -0.183 nan 4.420 nan 0.000 0.216 49 P C 1.609 178.980 177.300 0.118 0.000 1.150 49 P CA 0.869 63.953 63.100 -0.026 0.000 0.843 49 P CB 0.365 32.007 31.700 -0.097 0.000 0.787 50 V N -0.049 120.076 119.914 0.352 0.000 2.358 50 V HA -0.217 3.908 4.120 0.009 0.000 0.246 50 V C 2.458 178.582 176.094 0.051 0.000 1.047 50 V CA 2.140 64.541 62.300 0.169 0.000 1.035 50 V CB -1.711 30.170 31.823 0.097 0.000 0.658 50 V HN 0.101 nan 8.190 nan 0.000 0.452 51 A N -0.617 122.225 122.820 0.037 0.000 1.902 51 A HA -0.237 4.089 4.320 0.009 0.000 0.217 51 A C 2.559 180.136 177.584 -0.012 0.000 1.181 51 A CA 2.229 54.243 52.037 -0.037 0.000 0.623 51 A CB -0.775 18.181 19.000 -0.073 0.000 0.818 51 A HN 0.472 nan 8.150 nan 0.000 0.443 52 S N -0.569 115.140 115.700 0.015 0.000 2.368 52 S HA -0.207 4.269 4.470 0.009 0.000 0.225 52 S C 2.133 176.741 174.600 0.013 0.000 1.030 52 S CA 1.914 60.122 58.200 0.014 0.000 0.999 52 S CB -0.321 62.885 63.200 0.010 0.000 0.844 52 S HN 0.615 nan 8.310 nan 0.000 0.459 53 K N 0.081 120.490 120.400 0.015 0.000 2.063 53 K HA -0.129 4.197 4.320 0.009 0.000 0.208 53 K C 2.171 178.772 176.600 0.002 0.000 1.048 53 K CA 1.573 57.867 56.287 0.011 0.000 0.928 53 K CB -0.373 32.137 32.500 0.016 0.000 0.713 53 K HN 0.377 nan 8.250 nan 0.000 0.442 54 L N 1.544 122.760 121.223 -0.012 0.000 2.017 54 L HA -0.146 4.199 4.340 0.009 0.000 0.208 54 L C 2.004 178.835 176.870 -0.064 0.000 1.073 54 L CA 1.546 56.364 54.840 -0.037 0.000 0.745 54 L CB -0.437 41.583 42.059 -0.065 0.000 0.894 54 L HN 0.219 nan 8.230 nan 0.000 0.432 55 L N -0.899 120.291 121.223 -0.056 0.000 2.046 55 L HA -0.219 4.126 4.340 0.009 0.000 0.208 55 L C 2.798 179.689 176.870 0.034 0.000 1.077 55 L CA 1.371 56.186 54.840 -0.042 0.000 0.747 55 L CB -0.523 41.557 42.059 0.035 0.000 0.896 55 L HN 0.241 nan 8.230 nan 0.000 0.432 56 R N 0.147 120.672 120.500 0.041 0.000 2.097 56 R HA -0.224 4.122 4.340 0.009 0.000 0.236 56 R C 2.304 178.631 176.300 0.046 0.000 1.135 56 R CA 2.132 58.267 56.100 0.057 0.000 0.934 56 R CB -0.590 29.733 30.300 0.038 0.000 0.846 56 R HN 0.321 nan 8.270 nan 0.000 0.431 57 L N -1.530 119.704 121.223 0.018 0.000 2.141 57 L HA -0.050 4.295 4.340 0.009 0.000 0.209 57 L C 2.077 178.942 176.870 -0.008 0.000 1.094 57 L CA 1.616 56.462 54.840 0.010 0.000 0.763 57 L CB -0.562 41.507 42.059 0.016 0.000 0.908 57 L HN 0.081 nan 8.230 nan 0.000 0.437 58 M N -0.406 119.178 119.600 -0.028 0.000 2.117 58 M HA -0.193 4.292 4.480 0.009 0.000 0.262 58 M C 2.474 178.817 176.300 0.073 0.000 1.065 58 M CA 2.079 57.352 55.300 -0.045 0.000 1.114 58 M CB -0.385 32.063 32.600 -0.252 0.000 1.361 58 M HN 0.422 nan 8.290 nan 0.000 0.408 59 Q N 0.846 120.766 119.800 0.199 0.000 2.079 59 Q HA -0.156 4.190 4.340 0.009 0.000 0.200 59 Q C 1.906 177.973 176.000 0.111 0.000 0.974 59 Q CA 1.721 57.720 55.803 0.327 0.000 0.840 59 Q CB -0.101 28.831 28.738 0.323 0.000 0.898 59 Q HN 0.366 nan 8.270 nan 0.000 0.430 60 K N -0.067 120.363 120.400 0.051 0.000 2.026 60 K HA -0.152 4.173 4.320 0.009 0.000 0.208 60 K C 1.408 177.971 176.600 -0.062 0.000 1.048 60 K CA 1.548 57.841 56.287 0.009 0.000 0.929 60 K CB 0.043 32.551 32.500 0.015 0.000 0.713 60 K HN 0.076 nan 8.250 nan 0.000 0.439 61 K N 0.407 120.740 120.400 -0.111 0.000 2.404 61 K HA 0.037 4.363 4.320 0.009 0.000 0.194 61 K C -0.616 175.772 176.600 -0.353 0.000 1.023 61 K CA 0.216 56.406 56.287 -0.161 0.000 1.094 61 K CB 0.491 32.936 32.500 -0.092 0.000 0.841 61 K HN 0.194 nan 8.250 nan 0.000 0.523 62 E N 1.188 121.006 120.200 -0.638 0.000 2.252 62 E HA -0.204 4.152 4.350 0.009 0.000 0.218 62 E C -0.642 175.274 176.600 -1.141 0.000 1.253 62 E CA 0.534 55.989 56.400 -1.575 0.000 0.705 62 E CB -1.402 27.504 29.700 -1.323 0.000 1.172 62 E HN 0.146 nan 8.360 nan 0.000 0.369 63 T N 0.711 114.917 114.554 -0.579 0.000 2.971 63 T HA 0.405 4.760 4.350 0.009 0.000 0.304 63 T C -0.548 174.213 174.700 0.101 0.000 1.038 63 T CA -0.677 61.363 62.100 -0.100 0.000 1.007 63 T CB 0.795 69.616 68.868 -0.078 0.000 1.055 63 T HN 0.262 nan 8.240 nan 0.000 0.451 64 N N 4.586 123.438 118.700 0.253 0.000 2.480 64 N HA 0.213 4.958 4.740 0.009 0.000 0.281 64 N C -0.620 174.951 175.510 0.102 0.000 1.381 64 N CA -0.508 52.616 53.050 0.122 0.000 0.903 64 N CB 0.234 38.812 38.487 0.151 0.000 1.274 64 N HN 0.416 nan 8.380 nan 0.000 0.505 65 L N 0.430 121.701 121.223 0.080 0.000 2.295 65 L HA 0.555 4.900 4.340 0.009 0.000 0.285 65 L C -0.815 176.059 176.870 0.007 0.000 1.035 65 L CA -0.906 53.968 54.840 0.057 0.000 0.806 65 L CB 1.440 43.538 42.059 0.067 0.000 1.214 65 L HN 0.273 nan 8.230 nan 0.000 0.426 66 C N 6.743 126.045 119.300 0.003 0.000 2.281 66 C HA 0.582 5.047 4.460 0.009 0.000 0.323 66 C C -0.200 174.756 174.990 -0.057 0.000 1.270 66 C CA -1.033 57.980 59.018 -0.008 0.000 1.559 66 C CB -0.098 27.675 27.740 0.054 0.000 2.239 66 C HN 0.882 nan 8.230 nan 0.000 0.488 67 L N 6.060 127.217 121.223 -0.109 0.000 2.360 67 L HA 0.399 4.744 4.340 0.009 0.000 0.276 67 L C 0.460 177.254 176.870 -0.126 0.000 1.121 67 L CA 0.942 55.700 54.840 -0.136 0.000 0.845 67 L CB 1.218 43.167 42.059 -0.182 0.000 1.143 67 L HN 0.766 nan 8.230 nan 0.000 0.452 68 S N 4.524 120.153 115.700 -0.118 0.000 2.399 68 S HA 0.661 5.137 4.470 0.009 0.000 0.301 68 S C 0.165 174.706 174.600 -0.098 0.000 1.093 68 S CA -0.325 57.804 58.200 -0.118 0.000 1.077 68 S CB 0.125 63.270 63.200 -0.092 0.000 0.980 68 S HN 0.901 nan 8.310 nan 0.000 0.494 69 A N 4.731 127.489 122.820 -0.103 0.000 3.095 69 A HA 0.332 4.658 4.320 0.009 0.000 0.301 69 A C -0.234 177.325 177.584 -0.041 0.000 1.432 69 A CA -0.641 51.351 52.037 -0.075 0.000 1.140 69 A CB -0.095 18.855 19.000 -0.083 0.000 1.174 69 A HN 0.757 nan 8.150 nan 0.000 0.546 70 D N 2.213 122.604 120.400 -0.015 0.000 2.558 70 D HA 0.277 4.922 4.640 0.009 0.000 0.221 70 D C 0.269 176.573 176.300 0.006 0.000 1.143 70 D CA 0.484 54.500 54.000 0.027 0.000 1.010 70 D CB 0.599 41.431 40.800 0.054 0.000 1.068 70 D HN 0.385 nan 8.370 nan 0.000 0.511 71 V N -1.777 118.137 119.914 0.000 0.000 2.960 71 V HA 0.493 4.618 4.120 0.009 0.000 0.315 71 V C 0.950 177.046 176.094 0.003 0.000 1.087 71 V CA -0.775 61.523 62.300 -0.003 0.000 0.982 71 V CB 2.078 33.894 31.823 -0.011 0.000 1.039 71 V HN 0.036 nan 8.190 nan 0.000 0.437 72 S N 1.899 117.602 115.700 0.005 0.000 2.486 72 S HA 0.409 4.885 4.470 0.009 0.000 0.220 72 S C 0.365 174.977 174.600 0.020 0.000 1.011 72 S CA 0.173 58.381 58.200 0.012 0.000 0.921 72 S CB -0.344 62.862 63.200 0.010 0.000 0.785 72 S HN 0.586 nan 8.310 nan 0.000 0.517 73 L N 0.712 121.942 121.223 0.012 0.000 2.329 73 L HA 0.529 4.874 4.340 0.009 0.000 0.279 73 L C 1.245 178.118 176.870 0.004 0.000 1.014 73 L CA -0.730 54.117 54.840 0.011 0.000 0.814 73 L CB 1.347 43.408 42.059 0.005 0.000 1.257 73 L HN 0.070 nan 8.230 nan 0.000 0.424 74 A N 3.692 126.513 122.820 0.003 0.000 1.903 74 A HA -0.242 4.083 4.320 0.009 0.000 0.219 74 A C 2.227 179.800 177.584 -0.019 0.000 1.191 74 A CA 2.341 54.369 52.037 -0.016 0.000 0.638 74 A CB -0.543 18.435 19.000 -0.037 0.000 0.823 74 A HN 0.959 nan 8.150 nan 0.000 0.451 75 R N -0.196 120.296 120.500 -0.014 0.000 2.092 75 R HA -0.092 4.253 4.340 0.009 0.000 0.231 75 R C 1.738 178.033 176.300 -0.009 0.000 1.119 75 R CA 1.639 57.732 56.100 -0.012 0.000 0.970 75 R CB -0.580 29.715 30.300 -0.009 0.000 0.864 75 R HN 0.606 nan 8.270 nan 0.000 0.440 76 E N 1.062 121.256 120.200 -0.009 0.000 2.051 76 E HA -0.184 4.171 4.350 0.009 0.000 0.192 76 E C 1.969 178.559 176.600 -0.016 0.000 0.991 76 E CA 1.228 57.621 56.400 -0.012 0.000 0.799 76 E CB -0.198 29.495 29.700 -0.011 0.000 0.748 76 E HN 0.202 nan 8.360 nan 0.000 0.449 77 L N 1.239 122.452 121.223 -0.017 0.000 1.990 77 L HA -0.217 4.128 4.340 0.009 0.000 0.213 77 L C 2.045 178.909 176.870 -0.011 0.000 1.072 77 L CA 1.745 56.573 54.840 -0.021 0.000 0.755 77 L CB -0.453 41.593 42.059 -0.023 0.000 0.889 77 L HN 0.131 nan 8.230 nan 0.000 0.432 78 L N -1.275 119.947 121.223 -0.003 0.000 2.056 78 L HA -0.204 4.142 4.340 0.009 0.000 0.207 78 L C 2.652 179.536 176.870 0.024 0.000 1.078 78 L CA 1.306 56.158 54.840 0.019 0.000 0.749 78 L CB -0.632 41.432 42.059 0.007 0.000 0.901 78 L HN 0.385 nan 8.230 nan 0.000 0.433 79 Q N 0.046 119.850 119.800 0.007 0.000 2.061 79 Q HA -0.226 4.120 4.340 0.009 0.000 0.204 79 Q C 2.366 178.359 176.000 -0.012 0.000 0.984 79 Q CA 1.535 57.340 55.803 0.003 0.000 0.846 79 Q CB -0.205 28.531 28.738 -0.004 0.000 0.902 79 Q HN 0.488 nan 8.270 nan 0.000 0.421 80 L N -0.077 121.130 121.223 -0.028 0.000 2.027 80 L HA -0.174 4.172 4.340 0.009 0.000 0.206 80 L C 2.550 179.367 176.870 -0.090 0.000 1.074 80 L CA 0.901 55.706 54.840 -0.058 0.000 0.745 80 L CB -0.652 41.367 42.059 -0.066 0.000 0.898 80 L HN 0.231 nan 8.230 nan 0.000 0.433 81 A N -0.083 122.696 122.820 -0.068 0.000 1.917 81 A HA -0.329 3.997 4.320 0.009 0.000 0.219 81 A C 1.992 179.579 177.584 0.005 0.000 1.182 81 A CA 2.425 54.421 52.037 -0.069 0.000 0.633 81 A CB -0.690 18.375 19.000 0.108 0.000 0.819 81 A HN 0.464 nan 8.150 nan 0.000 0.448 82 D N -0.611 119.824 120.400 0.058 0.000 2.103 82 D HA 0.035 4.680 4.640 0.009 0.000 0.199 82 D C 2.108 178.342 176.300 -0.110 0.000 0.978 82 D CA 1.642 55.699 54.000 0.095 0.000 0.829 82 D CB -0.301 40.584 40.800 0.142 0.000 0.981 82 D HN 0.314 nan 8.370 nan 0.000 0.464 83 A N -0.282 122.489 122.820 -0.081 0.000 1.930 83 A HA -0.040 4.285 4.320 0.009 0.000 0.217 83 A C 1.913 179.404 177.584 -0.156 0.000 1.175 83 A CA 0.938 52.917 52.037 -0.096 0.000 0.627 83 A CB -0.361 18.607 19.000 -0.054 0.000 0.815 83 A HN 0.309 nan 8.150 nan 0.000 0.443 84 L N -0.585 120.529 121.223 -0.181 0.000 2.585 84 L HA 0.209 4.555 4.340 0.009 0.000 0.226 84 L C 2.449 179.164 176.870 -0.259 0.000 1.113 84 L CA 0.800 55.526 54.840 -0.189 0.000 0.876 84 L CB -1.080 40.881 42.059 -0.165 0.000 1.072 84 L HN 0.354 nan 8.230 nan 0.000 0.468 85 G N 1.278 109.863 108.800 -0.359 0.000 2.513 85 G HA2 -0.256 3.709 3.960 0.009 0.000 0.219 85 G HA3 -0.256 3.709 3.960 0.009 0.000 0.219 85 G C -0.574 174.265 174.900 -0.101 0.000 1.160 85 G CA 0.847 45.787 45.100 -0.267 0.000 0.767 85 G HN 0.302 nan 8.290 nan 0.000 0.571 86 P HA 0.016 nan 4.420 nan 0.000 0.221 86 P C 1.791 179.072 177.300 -0.032 0.000 1.145 86 P CA 1.327 64.414 63.100 -0.021 0.000 0.795 86 P CB 0.112 31.796 31.700 -0.028 0.000 0.775 87 S N -0.928 114.730 115.700 -0.071 0.000 2.548 87 S HA 0.153 4.629 4.470 0.009 0.000 0.215 87 S C 1.000 175.568 174.600 -0.053 0.000 0.976 87 S CA -0.163 58.002 58.200 -0.058 0.000 0.908 87 S CB -0.461 62.708 63.200 -0.051 0.000 0.781 87 S HN 0.189 nan 8.310 nan 0.000 0.519 88 I N -1.416 119.113 120.570 -0.068 0.000 2.740 88 I HA 0.466 4.641 4.170 0.009 0.000 0.303 88 I C 1.022 177.139 176.117 -0.000 0.000 1.044 88 I CA -1.223 60.033 61.300 -0.073 0.000 1.064 88 I CB 1.660 39.542 38.000 -0.196 0.000 1.249 88 I HN 0.117 nan 8.210 nan 0.000 0.433 89 C N 3.002 122.308 119.300 0.010 0.000 2.634 89 C HA 0.489 4.954 4.460 0.009 0.000 0.268 89 C C 0.516 175.581 174.990 0.125 0.000 1.322 89 C CA -0.217 58.832 59.018 0.052 0.000 1.737 89 C CB -0.557 27.172 27.740 -0.019 0.000 1.976 89 C HN 0.870 nan 8.230 nan 0.000 0.547 90 M N 0.399 120.044 119.600 0.076 0.000 2.534 90 M HA 0.559 5.044 4.480 0.009 0.000 0.280 90 M C -2.422 173.865 176.300 -0.022 0.000 1.217 90 M CA -0.630 54.745 55.300 0.125 0.000 0.893 90 M CB 2.088 34.758 32.600 0.116 0.000 1.730 90 M HN 0.252 nan 8.290 nan 0.000 0.483 91 L N 3.543 124.793 121.223 0.045 0.000 2.376 91 L HA 0.583 4.928 4.340 0.009 0.000 0.275 91 L C -1.218 175.665 176.870 0.022 0.000 0.987 91 L CA -0.438 54.348 54.840 -0.091 0.000 0.828 91 L CB 1.518 43.454 42.059 -0.205 0.000 1.249 91 L HN 0.729 nan 8.230 nan 0.000 0.409 92 K N 3.344 123.694 120.400 -0.083 0.000 2.234 92 K HA 0.467 4.792 4.320 0.009 0.000 0.277 92 K C -0.590 175.848 176.600 -0.269 0.000 1.038 92 K CA -0.411 55.729 56.287 -0.245 0.000 0.888 92 K CB 1.063 33.337 32.500 -0.377 0.000 1.091 92 K HN 0.691 nan 8.250 nan 0.000 0.467 93 T N 0.435 114.827 114.554 -0.271 0.000 2.925 93 T HA 0.331 4.686 4.350 0.009 0.000 0.285 93 T C -0.366 174.126 174.700 -0.347 0.000 1.021 93 T CA -0.836 61.151 62.100 -0.187 0.000 1.042 93 T CB 1.218 70.085 68.868 -0.002 0.000 1.037 93 T HN 0.507 nan 8.240 nan 0.000 0.481 94 H N 2.455 121.439 119.070 -0.143 0.000 2.645 94 H HA 0.296 4.857 4.556 0.008 0.000 0.257 94 H C 1.360 176.568 175.328 -0.201 0.000 1.269 94 H CA -0.498 55.444 56.048 -0.177 0.000 1.409 94 H CB 1.229 30.899 29.762 -0.153 0.000 1.434 94 H HN 0.633 nan 8.280 nan 0.000 0.505 95 V N 0.019 119.820 119.914 -0.188 0.000 2.720 95 V HA -0.172 3.953 4.120 0.009 0.000 0.256 95 V C 1.775 177.572 176.094 -0.495 0.000 1.082 95 V CA 1.819 63.900 62.300 -0.365 0.000 1.101 95 V CB -0.110 31.349 31.823 -0.606 0.000 0.693 95 V HN 0.531 nan 8.190 nan 0.000 0.479 96 D N 2.133 122.246 120.400 -0.479 0.000 2.348 96 D HA -0.143 4.502 4.640 0.009 0.000 0.216 96 D C 1.753 178.036 176.300 -0.028 0.000 0.970 96 D CA 1.412 55.299 54.000 -0.188 0.000 0.889 96 D CB -0.356 40.413 40.800 -0.051 0.000 0.912 96 D HN 0.743 nan 8.370 nan 0.000 0.524 97 I N -2.552 117.991 120.570 -0.045 0.000 3.883 97 I HA 0.222 4.397 4.170 0.009 0.000 0.326 97 I C 0.225 176.355 176.117 0.022 0.000 1.283 97 I CA -0.507 60.785 61.300 -0.013 0.000 1.161 97 I CB -0.050 37.924 38.000 -0.043 0.000 1.012 97 I HN -0.243 nan 8.210 nan 0.000 0.421 98 L N 2.780 124.028 121.223 0.043 0.000 2.385 98 L HA 0.204 4.549 4.340 0.009 0.000 0.281 98 L C 0.896 177.838 176.870 0.120 0.000 1.106 98 L CA -0.193 54.698 54.840 0.085 0.000 0.856 98 L CB 0.226 42.371 42.059 0.142 0.000 1.186 98 L HN 0.216 nan 8.230 nan 0.000 0.453 99 N N 2.111 120.861 118.700 0.082 0.000 2.348 99 N HA -0.147 4.599 4.740 0.009 0.000 0.185 99 N C 0.554 176.124 175.510 0.101 0.000 1.019 99 N CA 1.050 54.149 53.050 0.081 0.000 0.880 99 N CB -0.047 38.470 38.487 0.049 0.000 0.965 99 N HN 0.657 nan 8.380 nan 0.000 0.437 100 D N -1.325 119.139 120.400 0.106 0.000 2.819 100 D HA -0.012 4.633 4.640 0.009 0.000 0.326 100 D C -0.342 176.013 176.300 0.093 0.000 1.408 100 D CA -0.759 53.292 54.000 0.085 0.000 0.811 100 D CB -1.243 39.578 40.800 0.034 0.000 1.148 100 D HN 0.001 nan 8.370 nan 0.000 0.457 101 F N 2.905 122.886 119.950 0.051 0.000 2.608 101 F HA 0.325 4.858 4.527 0.010 0.000 0.380 101 F C 0.265 176.100 175.800 0.059 0.000 1.083 101 F CA 0.480 58.516 58.000 0.060 0.000 1.266 101 F CB 0.685 39.791 39.000 0.176 0.000 1.076 101 F HN 0.095 nan 8.300 nan 0.000 0.574 102 T N 3.782 117.774 114.554 -0.937 0.000 2.864 102 T HA 0.372 4.728 4.350 0.009 0.000 0.299 102 T C 0.617 174.648 174.700 -1.115 0.000 1.166 102 T CA -0.974 60.624 62.100 -0.836 0.000 1.007 102 T CB 1.230 69.898 68.868 -0.333 0.000 1.219 102 T HN 0.652 nan 8.240 nan 0.000 0.506 103 L N 0.471 121.336 121.223 -0.596 0.000 2.353 103 L HA 0.021 4.366 4.340 0.009 0.000 0.220 103 L C 2.260 178.977 176.870 -0.256 0.000 1.133 103 L CA 1.337 55.984 54.840 -0.322 0.000 0.798 103 L CB -0.508 41.546 42.059 -0.008 0.000 0.922 103 L HN 0.819 nan 8.230 nan 0.000 0.445 104 D N -0.301 119.956 120.400 -0.239 0.000 2.144 104 D HA -0.153 4.492 4.640 0.009 0.000 0.200 104 D C 2.149 178.333 176.300 -0.194 0.000 0.978 104 D CA 0.885 54.786 54.000 -0.165 0.000 0.833 104 D CB 0.242 40.967 40.800 -0.125 0.000 0.961 104 D HN 0.011 nan 8.370 nan 0.000 0.470 105 V N 0.506 120.250 119.914 -0.285 0.000 2.343 105 V HA -0.260 3.866 4.120 0.009 0.000 0.247 105 V C 2.316 178.254 176.094 -0.260 0.000 1.051 105 V CA 1.326 63.475 62.300 -0.251 0.000 1.036 105 V CB -0.439 31.217 31.823 -0.279 0.000 0.654 105 V HN 0.326 nan 8.190 nan 0.000 0.451 106 M N 0.042 119.414 119.600 -0.380 0.000 2.175 106 M HA -0.130 4.356 4.480 0.009 0.000 0.264 106 M C 2.105 178.304 176.300 -0.169 0.000 1.063 106 M CA 1.557 56.613 55.300 -0.407 0.000 1.119 106 M CB -1.415 30.701 32.600 -0.808 0.000 1.377 106 M HN 0.404 nan 8.290 nan 0.000 0.415 107 K N 0.680 121.010 120.400 -0.116 0.000 2.044 107 K HA -0.202 4.123 4.320 0.009 0.000 0.210 107 K C 1.758 178.334 176.600 -0.040 0.000 1.049 107 K CA 1.519 57.781 56.287 -0.042 0.000 0.927 107 K CB 0.019 32.496 32.500 -0.039 0.000 0.713 107 K HN 0.247 nan 8.250 nan 0.000 0.443 108 E N 0.866 121.029 120.200 -0.061 0.000 2.072 108 E HA -0.180 4.176 4.350 0.009 0.000 0.191 108 E C 2.100 178.690 176.600 -0.017 0.000 0.985 108 E CA 0.702 57.079 56.400 -0.039 0.000 0.801 108 E CB -0.309 29.364 29.700 -0.045 0.000 0.750 108 E HN 0.262 nan 8.360 nan 0.000 0.452 109 L N 1.290 122.497 121.223 -0.027 0.000 2.042 109 L HA -0.165 4.180 4.340 0.009 0.000 0.210 109 L C 2.237 179.127 176.870 0.033 0.000 1.076 109 L CA 1.391 56.248 54.840 0.028 0.000 0.749 109 L CB -0.499 41.559 42.059 -0.002 0.000 0.893 109 L HN 0.052 nan 8.230 nan 0.000 0.432 110 I N -1.313 119.265 120.570 0.014 0.000 2.208 110 I HA -0.333 3.842 4.170 0.009 0.000 0.245 110 I C 2.210 178.294 176.117 -0.055 0.000 1.097 110 I CA 1.693 62.995 61.300 0.003 0.000 1.363 110 I CB -0.692 37.338 38.000 0.050 0.000 1.051 110 I HN 0.275 nan 8.210 nan 0.000 0.413 111 T N 1.378 115.908 114.554 -0.040 0.000 2.684 111 T HA -0.171 4.184 4.350 0.009 0.000 0.267 111 T C 1.937 176.584 174.700 -0.089 0.000 1.036 111 T CA 1.385 63.450 62.100 -0.058 0.000 1.148 111 T CB -0.390 68.455 68.868 -0.038 0.000 0.863 111 T HN 0.246 nan 8.240 nan 0.000 0.436 112 L N 0.724 121.923 121.223 -0.040 0.000 2.012 112 L HA -0.129 4.216 4.340 0.009 0.000 0.210 112 L C 3.092 179.833 176.870 -0.215 0.000 1.073 112 L CA 1.341 56.194 54.840 0.022 0.000 0.748 112 L CB -0.762 41.438 42.059 0.235 0.000 0.891 112 L HN 0.254 nan 8.230 nan 0.000 0.431 113 A N 0.186 122.695 122.820 -0.517 0.000 1.908 113 A HA -0.238 4.088 4.320 0.009 0.000 0.218 113 A C 2.332 179.545 177.584 -0.617 0.000 1.181 113 A CA 1.878 53.185 52.037 -1.217 0.000 0.627 113 A CB -0.376 18.173 19.000 -0.751 0.000 0.818 113 A HN 0.337 nan 8.150 nan 0.000 0.445 114 K N -0.910 119.300 120.400 -0.317 0.000 2.057 114 K HA -0.118 4.207 4.320 0.009 0.000 0.206 114 K C 2.137 178.629 176.600 -0.180 0.000 1.050 114 K CA 1.369 57.539 56.287 -0.195 0.000 0.935 114 K CB -0.473 31.953 32.500 -0.122 0.000 0.715 114 K HN 0.570 nan 8.250 nan 0.000 0.439 115 C N 0.223 119.396 119.300 -0.212 0.000 2.455 115 C HA -0.102 4.363 4.460 0.009 0.000 0.281 115 C C 2.469 177.323 174.990 -0.227 0.000 1.237 115 C CA 0.542 59.408 59.018 -0.252 0.000 1.726 115 C CB -0.935 26.579 27.740 -0.377 0.000 2.068 115 C HN 0.486 nan 8.230 nan 0.000 0.466 116 H N 0.076 119.121 119.070 -0.043 0.000 2.547 116 H HA 0.070 4.632 4.556 0.009 0.000 0.272 116 H C 0.320 175.683 175.328 0.057 0.000 0.989 116 H CA 0.739 56.824 56.048 0.062 0.000 1.214 116 H CB -0.341 29.572 29.762 0.252 0.000 1.389 116 H HN 0.633 nan 8.280 nan 0.000 0.577 117 E N -0.102 120.103 120.200 0.009 0.000 2.484 117 E HA -0.179 4.176 4.350 0.009 0.000 0.181 117 E C -1.197 175.466 176.600 0.105 0.000 1.458 117 E CA 0.249 56.645 56.400 -0.007 0.000 0.667 117 E CB -1.603 28.113 29.700 0.028 0.000 1.125 117 E HN 0.357 nan 8.360 nan 0.000 0.384 118 F N -1.460 118.524 119.950 0.056 0.000 2.613 118 F HA 0.704 5.236 4.527 0.009 0.000 0.310 118 F C -0.876 174.956 175.800 0.054 0.000 1.085 118 F CA -1.608 56.418 58.000 0.043 0.000 0.945 118 F CB 0.665 39.691 39.000 0.043 0.000 1.298 118 F HN -0.130 nan 8.300 nan 0.000 0.455 119 L N 2.618 124.010 121.223 0.281 0.000 2.421 119 L HA 0.492 4.838 4.340 0.009 0.000 0.263 119 L C -0.097 176.987 176.870 0.357 0.000 1.122 119 L CA -0.501 54.466 54.840 0.212 0.000 0.804 119 L CB 1.026 43.164 42.059 0.132 0.000 1.150 119 L HN 0.593 nan 8.230 nan 0.000 0.457 120 I N 2.332 123.083 120.570 0.301 0.000 2.354 120 I HA 0.242 4.418 4.170 0.009 0.000 0.292 120 I C -1.016 175.315 176.117 0.357 0.000 0.989 120 I CA -0.393 61.127 61.300 0.367 0.000 1.188 120 I CB 1.237 39.483 38.000 0.409 0.000 1.342 120 I HN 0.311 nan 8.210 nan 0.000 0.457 121 F N 6.935 126.966 119.950 0.135 0.000 2.434 121 F HA 0.442 4.974 4.527 0.008 0.000 0.355 121 F C -0.196 175.624 175.800 0.032 0.000 1.115 121 F CA -1.549 56.479 58.000 0.046 0.000 1.010 121 F CB 1.006 40.001 39.000 -0.008 0.000 1.234 121 F HN 0.399 nan 8.300 nan 0.000 0.439 122 E N 3.889 124.194 120.200 0.175 0.000 2.152 122 E HA 0.120 4.475 4.350 0.009 0.000 0.285 122 E C -0.700 175.726 176.600 -0.290 0.000 1.043 122 E CA 0.044 56.402 56.400 -0.071 0.000 0.839 122 E CB 0.505 30.214 29.700 0.015 0.000 1.069 122 E HN 0.482 nan 8.360 nan 0.000 0.399 123 D N 4.031 124.034 120.400 -0.661 0.000 2.801 123 D HA 0.037 4.682 4.640 0.009 0.000 0.232 123 D C 0.686 176.821 176.300 -0.274 0.000 1.128 123 D CA -0.061 53.561 54.000 -0.630 0.000 1.003 123 D CB -0.019 40.198 40.800 -0.972 0.000 1.110 123 D HN 0.368 nan 8.370 nan 0.000 0.477 124 R N 1.699 122.036 120.500 -0.270 0.000 2.200 124 R HA 0.064 4.410 4.340 0.009 0.000 0.208 124 R C 0.385 176.431 176.300 -0.424 0.000 1.033 124 R CA 0.452 56.295 56.100 -0.428 0.000 1.000 124 R CB -0.189 29.605 30.300 -0.844 0.000 0.906 124 R HN 0.087 nan 8.270 nan 0.000 0.462 125 K N 0.481 120.710 120.400 -0.285 0.000 3.257 125 K HA -0.193 4.133 4.320 0.009 0.000 0.270 125 K C -1.013 175.518 176.600 -0.114 0.000 0.984 125 K CA 0.485 56.661 56.287 -0.184 0.000 0.739 125 K CB -1.985 30.470 32.500 -0.075 0.000 1.351 125 K HN 0.147 nan 8.250 nan 0.000 0.463 126 F N 0.595 120.539 119.950 -0.010 0.000 2.629 126 F HA 0.009 4.540 4.527 0.007 0.000 0.377 126 F C 1.331 177.170 175.800 0.065 0.000 1.101 126 F CA 0.824 58.832 58.000 0.012 0.000 1.301 126 F CB 0.676 39.648 39.000 -0.048 0.000 1.062 126 F HN 0.330 nan 8.300 nan 0.000 0.583 127 A N 2.220 125.195 122.820 0.258 0.000 3.019 127 A HA 0.329 4.655 4.320 0.009 0.000 0.202 127 A C -0.824 176.846 177.584 0.142 0.000 0.924 127 A CA -0.363 51.801 52.037 0.212 0.000 1.156 127 A CB -0.189 18.957 19.000 0.244 0.000 1.265 127 A HN 0.637 nan 8.150 nan 0.000 0.526 128 D N -0.402 120.077 120.400 0.131 0.000 2.812 128 D HA 0.438 5.084 4.640 0.009 0.000 0.318 128 D C 0.149 176.487 176.300 0.063 0.000 1.234 128 D CA -0.362 53.691 54.000 0.089 0.000 0.989 128 D CB 1.277 42.132 40.800 0.092 0.000 1.442 128 D HN 0.497 nan 8.370 nan 0.000 0.537 129 I N -0.891 119.706 120.570 0.044 0.000 2.892 129 I HA 0.313 4.489 4.170 0.009 0.000 0.287 129 I C 1.453 177.578 176.117 0.014 0.000 1.205 129 I CA -0.013 61.302 61.300 0.024 0.000 1.409 129 I CB 0.470 38.481 38.000 0.019 0.000 1.367 129 I HN 0.390 nan 8.210 nan 0.000 0.597 130 G N 3.545 112.341 108.800 -0.007 0.000 2.469 130 G HA2 -0.361 3.604 3.960 0.009 0.000 0.220 130 G HA3 -0.361 3.604 3.960 0.009 0.000 0.220 130 G C 1.274 176.160 174.900 -0.023 0.000 1.136 130 G CA 1.367 46.450 45.100 -0.028 0.000 0.759 130 G HN 0.889 nan 8.290 nan 0.000 0.562 131 N N -0.189 118.505 118.700 -0.009 0.000 2.166 131 N HA -0.085 4.660 4.740 0.009 0.000 0.186 131 N C 2.211 177.725 175.510 0.006 0.000 1.019 131 N CA 1.951 54.998 53.050 -0.005 0.000 0.856 131 N CB -0.186 38.300 38.487 -0.000 0.000 0.993 131 N HN 0.250 nan 8.380 nan 0.000 0.426 132 T N -0.496 114.071 114.554 0.021 0.000 2.770 132 T HA -0.077 4.279 4.350 0.009 0.000 0.258 132 T C 2.001 176.740 174.700 0.064 0.000 1.039 132 T CA 1.461 63.588 62.100 0.046 0.000 1.143 132 T CB -0.489 68.414 68.868 0.058 0.000 0.866 132 T HN 0.276 nan 8.240 nan 0.000 0.428 133 V N 1.011 120.956 119.914 0.051 0.000 2.490 133 V HA -0.098 4.028 4.120 0.009 0.000 0.250 133 V C 2.299 178.345 176.094 -0.080 0.000 1.061 133 V CA 1.868 64.188 62.300 0.032 0.000 1.064 133 V CB -0.845 30.960 31.823 -0.029 0.000 0.670 133 V HN 0.354 nan 8.190 nan 0.000 0.461 134 K N 0.891 121.255 120.400 -0.060 0.000 2.032 134 K HA -0.240 4.085 4.320 0.009 0.000 0.209 134 K C 2.303 178.906 176.600 0.004 0.000 1.048 134 K CA 2.254 58.514 56.287 -0.044 0.000 0.927 134 K CB -0.233 32.238 32.500 -0.048 0.000 0.712 134 K HN 0.576 nan 8.250 nan 0.000 0.441 135 K N 0.283 120.699 120.400 0.025 0.000 2.097 135 K HA -0.163 4.162 4.320 0.009 0.000 0.206 135 K C 2.270 178.934 176.600 0.106 0.000 1.049 135 K CA 1.686 58.001 56.287 0.048 0.000 0.933 135 K CB -0.066 32.460 32.500 0.043 0.000 0.717 135 K HN 0.318 nan 8.250 nan 0.000 0.442 136 Q N -0.521 119.382 119.800 0.172 0.000 2.291 136 Q HA -0.169 4.176 4.340 0.009 0.000 0.205 136 Q C 1.695 177.977 176.000 0.470 0.000 0.970 136 Q CA 1.090 57.084 55.803 0.319 0.000 0.876 136 Q CB -0.074 28.931 28.738 0.445 0.000 0.935 136 Q HN 0.339 nan 8.270 nan 0.000 0.455 137 Y N 1.818 122.183 120.300 0.108 0.000 2.269 137 Y HA -0.087 4.469 4.550 0.010 0.000 0.294 137 Y C 1.995 177.910 175.900 0.024 0.000 1.120 137 Y CA 1.472 59.586 58.100 0.022 0.000 1.159 137 Y CB 0.063 38.272 38.460 -0.418 0.000 1.024 137 Y HN 0.190 nan 8.280 nan 0.000 0.532 138 E N -0.852 119.341 120.200 -0.011 0.000 2.140 138 E HA 0.188 4.543 4.350 0.009 0.000 0.191 138 E C 1.432 178.033 176.600 0.001 0.000 0.973 138 E CA 0.753 57.085 56.400 -0.113 0.000 0.829 138 E CB -0.296 29.329 29.700 -0.125 0.000 0.781 138 E HN 0.302 nan 8.360 nan 0.000 0.466 139 G N 0.074 108.909 108.800 0.058 0.000 2.857 139 G HA2 0.498 4.464 3.960 0.009 0.000 0.217 139 G HA3 0.498 4.464 3.960 0.009 0.000 0.217 139 G C 0.390 175.337 174.900 0.077 0.000 1.357 139 G CA -0.245 44.889 45.100 0.057 0.000 1.033 139 G HN 0.516 nan 8.290 nan 0.000 0.571 140 G N -1.029 107.794 108.800 0.040 0.000 2.697 140 G HA2 -0.126 3.839 3.960 0.009 0.000 0.240 140 G HA3 -0.126 3.839 3.960 0.009 0.000 0.240 140 G C 0.947 175.840 174.900 -0.011 0.000 1.346 140 G CA 0.295 45.390 45.100 -0.009 0.000 0.887 140 G HN 1.277 nan 8.290 nan 0.000 0.569 141 I N -2.219 118.261 120.570 -0.150 0.000 2.617 141 I HA 0.150 4.325 4.170 0.009 0.000 0.256 141 I C 2.378 178.543 176.117 0.080 0.000 1.167 141 I CA 1.798 63.029 61.300 -0.115 0.000 1.469 141 I CB -1.377 36.435 38.000 -0.314 0.000 1.098 141 I HN 0.317 nan 8.210 nan 0.000 0.436 142 F N 1.926 121.955 119.950 0.132 0.000 2.387 142 F HA 0.213 4.745 4.527 0.008 0.000 0.294 142 F C 1.164 177.259 175.800 0.492 0.000 1.093 142 F CA -0.423 57.662 58.000 0.141 0.000 1.420 142 F CB -0.542 38.437 39.000 -0.035 0.000 1.086 142 F HN 0.048 nan 8.300 nan 0.000 0.531 143 K N 0.818 121.487 120.400 0.448 0.000 3.451 143 K HA -0.242 4.084 4.320 0.009 0.000 0.273 143 K C 0.997 177.701 176.600 0.174 0.000 0.944 143 K CA 0.212 56.679 56.287 0.300 0.000 0.734 143 K CB -1.874 30.814 32.500 0.313 0.000 1.437 143 K HN 0.367 nan 8.250 nan 0.000 0.454 144 I N 0.233 120.849 120.570 0.077 0.000 2.208 144 I HA -0.316 3.860 4.170 0.009 0.000 0.245 144 I C 2.482 178.219 176.117 -0.634 0.000 1.097 144 I CA 1.817 62.870 61.300 -0.411 0.000 1.363 144 I CB -0.257 37.762 38.000 0.031 0.000 1.051 144 I HN 0.566 nan 8.210 nan 0.000 0.413 145 A N -0.137 122.453 122.820 -0.383 0.000 2.076 145 A HA -0.181 4.144 4.320 0.009 0.000 0.220 145 A C 2.405 179.809 177.584 -0.299 0.000 1.160 145 A CA 1.928 53.649 52.037 -0.528 0.000 0.653 145 A CB -0.588 17.802 19.000 -1.017 0.000 0.801 145 A HN 0.413 nan 8.150 nan 0.000 0.455 146 S N -1.196 114.383 115.700 -0.202 0.000 2.423 146 S HA -0.101 4.374 4.470 0.009 0.000 0.231 146 S C 1.380 176.057 174.600 0.128 0.000 1.014 146 S CA 1.187 59.392 58.200 0.008 0.000 0.965 146 S CB -0.345 62.952 63.200 0.162 0.000 0.785 146 S HN 1.032 nan 8.310 nan 0.000 0.495 147 W N -0.505 120.866 121.300 0.118 0.000 2.520 147 W HA 0.608 5.274 4.660 0.009 0.000 0.272 147 W C -0.088 176.517 176.519 0.142 0.000 0.984 147 W CA -0.222 57.197 57.345 0.123 0.000 1.314 147 W CB -0.004 29.538 29.460 0.136 0.000 0.945 147 W HN 0.096 nan 8.180 nan 0.000 0.596 148 A N 2.784 125.471 122.820 -0.221 0.000 2.269 148 A HA 0.269 4.595 4.320 0.009 0.000 0.302 148 A C 0.985 178.618 177.584 0.080 0.000 1.266 148 A CA -0.124 51.880 52.037 -0.055 0.000 0.894 148 A CB 0.464 19.248 19.000 -0.359 0.000 1.147 148 A HN 0.118 nan 8.150 nan 0.000 0.537 149 D N 1.678 122.168 120.400 0.150 0.000 2.123 149 D HA -0.077 4.568 4.640 0.009 0.000 0.196 149 D C 0.326 176.666 176.300 0.066 0.000 0.992 149 D CA 1.578 55.646 54.000 0.113 0.000 0.833 149 D CB 0.112 40.977 40.800 0.108 0.000 0.954 149 D HN 0.527 nan 8.370 nan 0.000 0.455 150 L N 0.177 121.445 121.223 0.075 0.000 2.370 150 L HA 0.427 4.773 4.340 0.009 0.000 0.266 150 L C -0.196 176.745 176.870 0.118 0.000 1.002 150 L CA -0.937 53.881 54.840 -0.037 0.000 0.818 150 L CB 2.670 44.586 42.059 -0.238 0.000 1.325 150 L HN -0.215 nan 8.230 nan 0.000 0.418 151 V N -1.286 118.635 119.914 0.011 0.000 3.158 151 V HA 0.754 4.879 4.120 0.009 0.000 0.311 151 V C -1.261 174.846 176.094 0.022 0.000 1.181 151 V CA -0.704 61.686 62.300 0.151 0.000 1.054 151 V CB 2.101 34.011 31.823 0.144 0.000 1.085 151 V HN 0.902 nan 8.190 nan 0.000 0.446 152 N N 0.484 119.281 118.700 0.161 0.000 2.380 152 N HA 0.894 5.640 4.740 0.009 0.000 0.290 152 N C -0.799 174.744 175.510 0.054 0.000 1.236 152 N CA -0.232 52.842 53.050 0.039 0.000 0.780 152 N CB 2.153 40.709 38.487 0.114 0.000 1.438 152 N HN 1.545 nan 8.380 nan 0.000 0.491 153 A N -0.105 122.708 122.820 -0.013 0.000 2.520 153 A HA 0.470 4.795 4.320 0.009 0.000 0.298 153 A C -1.311 176.263 177.584 -0.018 0.000 1.051 153 A CA -0.718 51.344 52.037 0.042 0.000 0.690 153 A CB 0.922 19.974 19.000 0.087 0.000 1.281 153 A HN 0.736 nan 8.150 nan 0.000 0.402 154 H N 1.243 120.379 119.070 0.109 0.000 2.629 154 H HA 0.260 4.822 4.556 0.008 0.000 0.357 154 H C 1.431 176.813 175.328 0.089 0.000 1.121 154 H CA 0.951 57.075 56.048 0.127 0.000 1.406 154 H CB 1.788 31.632 29.762 0.137 0.000 1.456 154 H HN 0.642 nan 8.280 nan 0.000 0.579 155 V N 1.081 121.126 119.914 0.218 0.000 3.608 155 V HA -0.031 4.094 4.120 0.009 0.000 0.269 155 V C 2.087 178.153 176.094 -0.047 0.000 1.245 155 V CA 0.492 62.798 62.300 0.010 0.000 1.138 155 V CB -0.484 31.267 31.823 -0.120 0.000 0.841 155 V HN 0.471 nan 8.190 nan 0.000 0.451 156 V N 2.352 122.314 119.914 0.080 0.000 2.439 156 V HA -0.131 3.994 4.120 0.009 0.000 0.253 156 V C 0.495 176.614 176.094 0.042 0.000 1.074 156 V CA 2.972 65.326 62.300 0.090 0.000 1.076 156 V CB -1.117 30.830 31.823 0.206 0.000 0.664 156 V HN 0.643 nan 8.190 nan 0.000 0.461 157 P HA 0.264 nan 4.420 nan 0.000 0.242 157 P C 0.595 177.898 177.300 0.005 0.000 1.197 157 P CA 1.178 64.296 63.100 0.030 0.000 0.765 157 P CB -0.467 31.259 31.700 0.043 0.000 0.936 158 G N -0.047 108.743 108.800 -0.017 0.000 2.756 158 G HA2 -0.169 3.796 3.960 0.009 0.000 0.678 158 G HA3 -0.169 3.796 3.960 0.009 0.000 0.678 158 G C 0.870 175.749 174.900 -0.034 0.000 1.349 158 G CA -0.121 44.963 45.100 -0.026 0.000 0.847 158 G HN 0.184 nan 8.290 nan 0.000 0.548 159 S N -0.596 115.085 115.700 -0.032 0.000 2.500 159 S HA 0.095 4.570 4.470 0.009 0.000 0.239 159 S C 2.539 177.075 174.600 -0.107 0.000 0.989 159 S CA 1.634 59.785 58.200 -0.082 0.000 0.951 159 S CB -0.296 62.902 63.200 -0.004 0.000 0.759 159 S HN 2.224 nan 8.310 nan 0.000 0.523 160 G N 1.354 110.124 108.800 -0.049 0.000 2.475 160 G HA2 -0.184 3.781 3.960 0.009 0.000 0.220 160 G HA3 -0.184 3.781 3.960 0.009 0.000 0.220 160 G C 1.385 176.249 174.900 -0.060 0.000 1.125 160 G CA 0.820 45.894 45.100 -0.044 0.000 0.755 160 G HN 0.502 nan 8.290 nan 0.000 0.565 161 V N 0.404 120.286 119.914 -0.053 0.000 2.343 161 V HA -0.161 3.964 4.120 0.009 0.000 0.247 161 V C 2.956 178.997 176.094 -0.089 0.000 1.051 161 V CA 2.063 64.337 62.300 -0.044 0.000 1.036 161 V CB -0.196 31.631 31.823 0.007 0.000 0.654 161 V HN 0.222 nan 8.190 nan 0.000 0.451 162 V N 0.043 119.876 119.914 -0.134 0.000 2.358 162 V HA -0.241 3.884 4.120 0.009 0.000 0.246 162 V C 2.480 178.479 176.094 -0.159 0.000 1.047 162 V CA 2.405 64.614 62.300 -0.153 0.000 1.035 162 V CB -0.838 30.790 31.823 -0.325 0.000 0.658 162 V HN 0.538 nan 8.190 nan 0.000 0.452 163 K N 0.499 120.796 120.400 -0.172 0.000 2.097 163 K HA -0.092 4.233 4.320 0.009 0.000 0.206 163 K C 2.253 178.784 176.600 -0.115 0.000 1.049 163 K CA 1.446 57.672 56.287 -0.101 0.000 0.933 163 K CB -0.593 31.882 32.500 -0.041 0.000 0.717 163 K HN 0.555 nan 8.250 nan 0.000 0.442 164 G N 1.370 110.103 108.800 -0.111 0.000 2.404 164 G HA2 -0.198 3.767 3.960 0.009 0.000 0.215 164 G HA3 -0.198 3.767 3.960 0.009 0.000 0.215 164 G C 1.488 176.295 174.900 -0.156 0.000 1.174 164 G CA 0.390 45.423 45.100 -0.112 0.000 0.780 164 G HN 0.071 nan 8.290 nan 0.000 0.537 165 L N 0.974 122.078 121.223 -0.199 0.000 2.042 165 L HA -0.185 4.161 4.340 0.009 0.000 0.210 165 L C 3.256 179.887 176.870 -0.398 0.000 1.076 165 L CA 1.826 56.525 54.840 -0.235 0.000 0.749 165 L CB -0.512 41.396 42.059 -0.251 0.000 0.893 165 L HN 0.492 nan 8.230 nan 0.000 0.432 166 Q N -0.158 119.276 119.800 -0.611 0.000 2.291 166 Q HA -0.206 4.139 4.340 0.009 0.000 0.205 166 Q C 1.621 177.325 176.000 -0.493 0.000 0.970 166 Q CA 1.200 56.419 55.803 -0.973 0.000 0.876 166 Q CB -0.333 28.005 28.738 -0.666 0.000 0.935 166 Q HN 0.521 nan 8.270 nan 0.000 0.455 167 E N 0.613 120.638 120.200 -0.291 0.000 2.171 167 E HA -0.164 4.191 4.350 0.009 0.000 0.197 167 E C 1.866 178.342 176.600 -0.206 0.000 0.997 167 E CA 1.651 57.934 56.400 -0.196 0.000 0.810 167 E CB 0.135 29.755 29.700 -0.133 0.000 0.738 167 E HN 0.289 nan 8.360 nan 0.000 0.467 168 V N -0.392 119.385 119.914 -0.228 0.000 2.685 168 V HA 0.011 4.136 4.120 0.009 0.000 0.244 168 V C 2.165 178.066 176.094 -0.323 0.000 1.054 168 V CA 1.460 63.594 62.300 -0.276 0.000 1.076 168 V CB 0.040 31.656 31.823 -0.344 0.000 0.725 168 V HN 0.323 nan 8.190 nan 0.000 0.467 169 G N -0.112 108.528 108.800 -0.266 0.000 2.408 169 G HA2 -0.084 3.881 3.960 0.009 0.000 0.215 169 G HA3 -0.084 3.881 3.960 0.009 0.000 0.215 169 G C 1.554 176.408 174.900 -0.077 0.000 1.156 169 G CA 0.466 45.533 45.100 -0.055 0.000 0.793 169 G HN 0.392 nan 8.290 nan 0.000 0.535 170 L N 0.827 121.914 121.223 -0.227 0.000 1.994 170 L HA -0.051 4.294 4.340 0.009 0.000 0.208 170 L C 0.191 176.930 176.870 -0.219 0.000 1.071 170 L CA 1.265 56.038 54.840 -0.112 0.000 0.745 170 L CB -1.329 40.659 42.059 -0.118 0.000 0.892 170 L HN 0.161 nan 8.230 nan 0.000 0.431 171 P HA -0.172 nan 4.420 nan 0.000 0.216 171 P C 1.599 178.525 177.300 -0.623 0.000 1.150 171 P CA 1.392 64.285 63.100 -0.346 0.000 0.837 171 P CB 0.066 31.633 31.700 -0.220 0.000 0.786 172 L N -2.144 118.825 121.223 -0.423 0.000 2.612 172 L HA 0.085 4.430 4.340 0.009 0.000 0.230 172 L C 0.152 176.923 176.870 -0.167 0.000 1.140 172 L CA 0.032 54.687 54.840 -0.308 0.000 0.896 172 L CB -0.900 41.055 42.059 -0.172 0.000 1.065 172 L HN 0.231 nan 8.230 nan 0.000 0.447 173 H N -1.056 118.059 119.070 0.076 0.000 2.886 173 H HA -0.109 4.452 4.556 0.009 0.000 0.294 173 H C 0.150 175.593 175.328 0.191 0.000 1.246 173 H CA 0.176 56.293 56.048 0.116 0.000 1.142 173 H CB -1.322 28.477 29.762 0.061 0.000 1.358 173 H HN 0.302 nan 8.280 nan 0.000 0.406 174 R N 0.465 121.144 120.500 0.298 0.000 2.700 174 R HA 0.805 5.150 4.340 0.009 0.000 0.253 174 R C 1.109 177.547 176.300 0.230 0.000 1.091 174 R CA -0.124 56.149 56.100 0.289 0.000 1.104 174 R CB 1.305 31.820 30.300 0.359 0.000 1.202 174 R HN 0.292 nan 8.270 nan 0.000 0.532 175 G N -1.209 107.525 108.800 -0.111 0.000 2.730 175 G HA2 0.527 4.493 3.960 0.009 0.000 0.289 175 G HA3 0.527 4.493 3.960 0.009 0.000 0.289 175 G C -1.418 172.992 174.900 -0.816 0.000 1.341 175 G CA -0.317 44.386 45.100 -0.662 0.000 0.932 175 G HN 0.569 nan 8.290 nan 0.000 0.481 176 C N 0.048 118.684 119.300 -1.106 0.000 2.712 176 C HA 0.829 5.294 4.460 0.009 0.000 0.308 176 C C -0.679 173.953 174.990 -0.596 0.000 1.201 176 C CA -0.699 57.821 59.018 -0.830 0.000 1.554 176 C CB 0.318 27.443 27.740 -1.025 0.000 2.117 176 C HN 0.630 nan 8.230 nan 0.000 0.480 177 L N 5.146 126.093 121.223 -0.460 0.000 2.329 177 L HA 0.602 4.947 4.340 0.009 0.000 0.279 177 L C -0.518 176.191 176.870 -0.269 0.000 1.014 177 L CA -0.465 54.127 54.840 -0.412 0.000 0.814 177 L CB 1.325 43.113 42.059 -0.452 0.000 1.257 177 L HN 0.490 nan 8.230 nan 0.000 0.424 178 L N 3.866 124.936 121.223 -0.255 0.000 2.322 178 L HA 0.483 4.828 4.340 0.009 0.000 0.279 178 L C -0.219 176.705 176.870 0.089 0.000 1.036 178 L CA -0.611 54.186 54.840 -0.072 0.000 0.807 178 L CB 1.956 43.991 42.059 -0.040 0.000 1.226 178 L HN 0.498 nan 8.230 nan 0.000 0.433 179 I N 2.604 123.230 120.570 0.094 0.000 2.278 179 I HA 0.107 4.282 4.170 0.009 0.000 0.296 179 I C 1.047 177.327 176.117 0.271 0.000 1.121 179 I CA 0.146 61.531 61.300 0.142 0.000 1.267 179 I CB 1.276 39.283 38.000 0.011 0.000 1.447 179 I HN 0.796 nan 8.210 nan 0.000 0.509 180 A N 5.640 128.617 122.820 0.262 0.000 2.030 180 A HA 0.180 4.505 4.320 0.009 0.000 0.215 180 A C 0.690 178.387 177.584 0.189 0.000 1.164 180 A CA 0.765 52.934 52.037 0.220 0.000 0.697 180 A CB 0.185 19.228 19.000 0.073 0.000 0.827 180 A HN 0.672 nan 8.150 nan 0.000 0.457 181 E N -1.474 118.813 120.200 0.144 0.000 2.413 181 E HA 0.618 4.973 4.350 0.009 0.000 0.277 181 E C -1.403 175.246 176.600 0.082 0.000 0.958 181 E CA -0.580 55.870 56.400 0.084 0.000 0.779 181 E CB 1.787 31.516 29.700 0.048 0.000 1.278 181 E HN 0.247 nan 8.360 nan 0.000 0.456 182 M N 0.674 120.299 119.600 0.042 0.000 2.716 182 M HA 0.252 4.737 4.480 0.009 0.000 0.307 182 M C 0.765 177.072 176.300 0.011 0.000 1.223 182 M CA -0.712 54.614 55.300 0.042 0.000 0.871 182 M CB 2.009 34.634 32.600 0.042 0.000 1.739 182 M HN 0.643 nan 8.290 nan 0.000 0.475 183 S N -0.988 114.715 115.700 0.004 0.000 2.562 183 S HA 0.052 4.528 4.470 0.009 0.000 0.221 183 S C 0.567 175.130 174.600 -0.062 0.000 0.975 183 S CA -0.117 58.068 58.200 -0.026 0.000 0.918 183 S CB -0.470 62.711 63.200 -0.031 0.000 0.772 183 S HN 0.702 nan 8.310 nan 0.000 0.531 184 S N 2.291 117.959 115.700 -0.053 0.000 2.616 184 S HA 0.504 4.979 4.470 0.009 0.000 0.277 184 S C 0.133 174.696 174.600 -0.063 0.000 1.234 184 S CA -0.546 57.612 58.200 -0.069 0.000 1.028 184 S CB 0.718 63.884 63.200 -0.057 0.000 0.988 184 S HN 0.459 nan 8.310 nan 0.000 0.522 185 T N -1.077 113.437 114.554 -0.066 0.000 2.888 185 T HA 0.494 4.850 4.350 0.009 0.000 0.301 185 T C 1.357 176.026 174.700 -0.051 0.000 1.001 185 T CA -0.044 62.024 62.100 -0.054 0.000 1.147 185 T CB 0.052 68.890 68.868 -0.049 0.000 0.931 185 T HN 2.010 nan 8.240 nan 0.000 0.541 186 G N 1.832 110.602 108.800 -0.049 0.000 2.176 186 G HA2 -0.290 3.675 3.960 0.009 0.000 0.253 186 G HA3 -0.290 3.675 3.960 0.009 0.000 0.253 186 G C 0.307 175.166 174.900 -0.068 0.000 0.979 186 G CA 0.127 45.195 45.100 -0.053 0.000 0.641 186 G HN 1.363 nan 8.290 nan 0.000 0.530 187 S N -0.176 115.481 115.700 -0.072 0.000 2.563 187 S HA 0.281 4.757 4.470 0.009 0.000 0.294 187 S C 1.664 176.186 174.600 -0.130 0.000 1.279 187 S CA 0.287 58.429 58.200 -0.097 0.000 1.069 187 S CB 0.203 63.356 63.200 -0.078 0.000 0.828 187 S HN 0.537 nan 8.310 nan 0.000 0.497 188 L N 3.889 124.993 121.223 -0.199 0.000 2.592 188 L HA 0.241 4.587 4.340 0.009 0.000 0.227 188 L C 1.446 178.069 176.870 -0.413 0.000 1.127 188 L CA 0.023 54.714 54.840 -0.248 0.000 0.884 188 L CB -0.437 41.474 42.059 -0.247 0.000 1.065 188 L HN 0.758 nan 8.230 nan 0.000 0.457 189 A N 1.270 123.839 122.820 -0.419 0.000 3.056 189 A HA 0.427 4.752 4.320 0.009 0.000 0.274 189 A C 0.484 178.007 177.584 -0.102 0.000 1.661 189 A CA -0.057 51.700 52.037 -0.466 0.000 1.363 189 A CB -0.830 18.026 19.000 -0.241 0.000 1.139 189 A HN 0.325 nan 8.150 nan 0.000 0.598 190 T N -3.158 111.367 114.554 -0.049 0.000 2.864 190 T HA 0.752 5.107 4.350 0.009 0.000 0.299 190 T C 0.789 175.524 174.700 0.057 0.000 1.166 190 T CA 0.179 62.283 62.100 0.008 0.000 1.007 190 T CB 1.201 70.055 68.868 -0.023 0.000 1.219 190 T HN 1.988 nan 8.240 nan 0.000 0.506 191 G N 1.730 110.552 108.800 0.037 0.000 2.660 191 G HA2 -0.349 3.617 3.960 0.009 0.000 0.321 191 G HA3 -0.349 3.617 3.960 0.009 0.000 0.321 191 G C 0.561 175.496 174.900 0.058 0.000 1.246 191 G CA 0.956 46.078 45.100 0.037 0.000 1.000 191 G HN 0.834 nan 8.290 nan 0.000 0.550 192 D N -0.634 119.804 120.400 0.063 0.000 2.218 192 D HA -0.028 4.618 4.640 0.009 0.000 0.204 192 D C 1.860 178.211 176.300 0.085 0.000 0.976 192 D CA 1.649 55.682 54.000 0.056 0.000 0.853 192 D CB -0.229 40.598 40.800 0.045 0.000 0.939 192 D HN 0.478 nan 8.370 nan 0.000 0.481 193 Y N 1.468 121.768 120.300 -0.001 0.000 2.145 193 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 193 Y C 2.346 178.251 175.900 0.008 0.000 1.145 193 Y CA 1.924 60.028 58.100 0.008 0.000 1.148 193 Y CB -0.260 38.206 38.460 0.010 0.000 0.981 193 Y HN -0.100 nan 8.280 nan 0.000 0.507 194 T N 0.757 115.471 114.554 0.266 0.000 2.684 194 T HA -0.210 4.145 4.350 0.009 0.000 0.267 194 T C 1.811 176.514 174.700 0.006 0.000 1.036 194 T CA 1.866 64.042 62.100 0.127 0.000 1.148 194 T CB -0.282 68.624 68.868 0.063 0.000 0.863 194 T HN 0.359 nan 8.240 nan 0.000 0.436 195 R N 1.056 121.555 120.500 -0.002 0.000 2.096 195 R HA 0.016 4.362 4.340 0.009 0.000 0.235 195 R C 2.858 179.135 176.300 -0.039 0.000 1.127 195 R CA 1.264 57.345 56.100 -0.031 0.000 0.968 195 R CB -0.537 29.753 30.300 -0.016 0.000 0.861 195 R HN 0.385 nan 8.270 nan 0.000 0.440 196 A N 1.402 124.190 122.820 -0.054 0.000 1.933 196 A HA -0.131 4.194 4.320 0.009 0.000 0.218 196 A C 2.391 179.931 177.584 -0.075 0.000 1.175 196 A CA 1.725 53.712 52.037 -0.084 0.000 0.628 196 A CB -0.586 18.321 19.000 -0.154 0.000 0.814 196 A HN 0.404 nan 8.150 nan 0.000 0.444 197 A N -0.586 122.189 122.820 -0.075 0.000 1.898 197 A HA 0.023 4.348 4.320 0.009 0.000 0.216 197 A C 2.228 179.891 177.584 0.132 0.000 1.181 197 A CA 1.718 53.769 52.037 0.024 0.000 0.620 197 A CB -0.925 18.131 19.000 0.092 0.000 0.819 197 A HN 0.384 nan 8.150 nan 0.000 0.442 198 V N 0.082 120.015 119.914 0.031 0.000 2.287 198 V HA -0.280 3.845 4.120 0.009 0.000 0.248 198 V C 2.667 178.778 176.094 0.028 0.000 1.053 198 V CA 2.466 64.766 62.300 0.001 0.000 1.027 198 V CB -0.838 30.873 31.823 -0.186 0.000 0.646 198 V HN 0.687 nan 8.190 nan 0.000 0.447 199 R N -0.167 120.337 120.500 0.008 0.000 2.091 199 R HA -0.141 4.205 4.340 0.009 0.000 0.238 199 R C 2.273 178.607 176.300 0.057 0.000 1.136 199 R CA 1.914 58.026 56.100 0.019 0.000 0.959 199 R CB -0.396 29.909 30.300 0.009 0.000 0.856 199 R HN 0.427 nan 8.270 nan 0.000 0.437 200 M N -0.392 119.251 119.600 0.073 0.000 2.108 200 M HA -0.152 4.333 4.480 0.009 0.000 0.261 200 M C 2.300 178.714 176.300 0.190 0.000 1.066 200 M CA 1.883 57.267 55.300 0.140 0.000 1.107 200 M CB -0.313 32.318 32.600 0.052 0.000 1.356 200 M HN 0.401 nan 8.290 nan 0.000 0.406 201 A N 0.343 123.203 122.820 0.067 0.000 1.855 201 A HA -0.164 4.161 4.320 0.009 0.000 0.215 201 A C 1.864 179.467 177.584 0.032 0.000 1.191 201 A CA 1.626 53.629 52.037 -0.056 0.000 0.613 201 A CB -0.752 18.004 19.000 -0.407 0.000 0.829 201 A HN 0.518 nan 8.150 nan 0.000 0.442 202 E N -0.075 120.102 120.200 -0.037 0.000 2.209 202 E HA -0.206 4.150 4.350 0.009 0.000 0.196 202 E C 1.530 178.207 176.600 0.128 0.000 0.993 202 E CA 1.378 57.842 56.400 0.107 0.000 0.819 202 E CB -0.165 29.560 29.700 0.041 0.000 0.745 202 E HN 0.746 nan 8.360 nan 0.000 0.477 203 E N -0.465 119.770 120.200 0.059 0.000 2.479 203 E HA -0.008 4.347 4.350 0.009 0.000 0.193 203 E C 0.093 176.486 176.600 -0.346 0.000 1.049 203 E CA 0.252 56.590 56.400 -0.104 0.000 0.870 203 E CB 0.288 29.908 29.700 -0.133 0.000 0.944 203 E HN 0.345 nan 8.360 nan 0.000 0.492 204 H N -1.002 118.128 119.070 0.100 0.000 2.651 204 H HA 0.093 4.653 4.556 0.007 0.000 0.241 204 H C 1.196 176.617 175.328 0.155 0.000 1.225 204 H CA -0.068 56.049 56.048 0.115 0.000 0.942 204 H CB 0.569 30.393 29.762 0.104 0.000 1.996 204 H HN 0.043 nan 8.280 nan 0.000 0.600 205 S N -0.502 115.332 115.700 0.224 0.000 2.469 205 S HA -0.183 4.292 4.470 0.009 0.000 0.238 205 S C 1.658 176.371 174.600 0.187 0.000 0.998 205 S CA 1.045 59.370 58.200 0.208 0.000 0.957 205 S CB 0.144 63.443 63.200 0.164 0.000 0.764 205 S HN 0.519 nan 8.310 nan 0.000 0.514 206 E N -0.460 119.864 120.200 0.207 0.000 2.204 206 E HA -0.040 4.316 4.350 0.009 0.000 0.195 206 E C 1.335 178.196 176.600 0.434 0.000 0.990 206 E CA 1.150 57.696 56.400 0.243 0.000 0.821 206 E CB -0.080 29.724 29.700 0.173 0.000 0.750 206 E HN 0.718 nan 8.360 nan 0.000 0.477 207 F N -0.413 119.630 119.950 0.156 0.000 2.640 207 F HA 0.169 4.701 4.527 0.008 0.000 0.285 207 F C 0.357 176.093 175.800 -0.107 0.000 1.031 207 F CA -0.074 57.960 58.000 0.056 0.000 1.240 207 F CB 0.782 39.809 39.000 0.045 0.000 1.011 207 F HN -0.373 nan 8.300 nan 0.000 0.656 208 V N 3.171 123.019 119.914 -0.110 0.000 2.461 208 V HA 0.174 4.299 4.120 0.009 0.000 0.275 208 V C 1.045 177.018 176.094 -0.202 0.000 1.047 208 V CA 0.310 62.450 62.300 -0.267 0.000 0.955 208 V CB 0.999 32.762 31.823 -0.100 0.000 0.988 208 V HN 0.196 nan 8.190 nan 0.000 0.471 209 V N 2.017 121.705 119.914 -0.375 0.000 3.528 209 V HA 0.824 4.949 4.120 0.009 0.000 0.294 209 V C 0.637 176.604 176.094 -0.212 0.000 1.404 209 V CA 0.861 62.963 62.300 -0.330 0.000 1.065 209 V CB -0.135 31.424 31.823 -0.440 0.000 0.904 209 V HN 1.074 nan 8.190 nan 0.000 0.435 210 G N -0.055 108.546 108.800 -0.332 0.000 2.367 210 G HA2 0.429 4.395 3.960 0.009 0.000 0.272 210 G HA3 0.429 4.395 3.960 0.009 0.000 0.272 210 G C -1.749 172.558 174.900 -0.988 0.000 1.271 210 G CA -0.516 44.251 45.100 -0.555 0.000 0.893 210 G HN 0.193 nan 8.290 nan 0.000 0.485 211 F N -0.329 119.516 119.950 -0.175 0.000 2.599 211 F HA 0.673 5.207 4.527 0.010 0.000 0.311 211 F C -0.053 175.708 175.800 -0.066 0.000 1.076 211 F CA -1.078 56.854 58.000 -0.112 0.000 0.937 211 F CB 2.089 41.053 39.000 -0.059 0.000 1.282 211 F HN 0.192 nan 8.300 nan 0.000 0.460 212 I N 2.482 123.148 120.570 0.160 0.000 2.325 212 I HA 0.462 4.637 4.170 0.009 0.000 0.291 212 I C 0.027 176.261 176.117 0.195 0.000 1.019 212 I CA -0.051 61.341 61.300 0.152 0.000 1.302 212 I CB 0.439 38.511 38.000 0.119 0.000 1.401 212 I HN 0.715 nan 8.210 nan 0.000 0.485 213 S N 3.162 118.970 115.700 0.180 0.000 2.643 213 S HA 0.628 5.104 4.470 0.009 0.000 0.270 213 S C 0.276 174.937 174.600 0.102 0.000 1.166 213 S CA -0.266 58.017 58.200 0.138 0.000 0.815 213 S CB 1.485 64.770 63.200 0.142 0.000 1.139 213 S HN 0.636 nan 8.310 nan 0.000 0.472 214 G N 0.079 108.915 108.800 0.060 0.000 3.088 214 G HA2 0.484 4.449 3.960 0.009 0.000 0.217 214 G HA3 0.484 4.449 3.960 0.009 0.000 0.217 214 G C 0.270 175.185 174.900 0.025 0.000 1.159 214 G CA 0.456 45.583 45.100 0.045 0.000 0.760 214 G HN 1.581 nan 8.290 nan 0.000 0.550 215 S N -1.336 114.363 115.700 -0.002 0.000 2.611 215 S HA 0.488 4.964 4.470 0.009 0.000 0.268 215 S C -0.693 173.790 174.600 -0.195 0.000 1.156 215 S CA -0.961 57.199 58.200 -0.066 0.000 0.817 215 S CB 1.654 64.815 63.200 -0.066 0.000 1.122 215 S HN 0.223 nan 8.310 nan 0.000 0.466 216 R N 0.750 121.048 120.500 -0.337 0.000 2.480 216 R HA 0.294 4.639 4.340 0.009 0.000 0.303 216 R C 0.910 176.960 176.300 -0.418 0.000 0.985 216 R CA 0.574 56.247 56.100 -0.711 0.000 1.051 216 R CB 0.106 30.152 30.300 -0.423 0.000 0.935 216 R HN 0.831 nan 8.270 nan 0.000 0.410 217 V N 0.251 119.954 119.914 -0.353 0.000 3.612 217 V HA 0.227 4.352 4.120 0.009 0.000 0.268 217 V C 0.412 176.390 176.094 -0.193 0.000 1.365 217 V CA 0.308 62.467 62.300 -0.235 0.000 1.044 217 V CB 0.854 32.478 31.823 -0.333 0.000 0.820 217 V HN 0.513 nan 8.190 nan 0.000 0.444 218 S N 0.108 115.820 115.700 0.019 0.000 2.537 218 S HA 0.616 5.092 4.470 0.009 0.000 0.301 218 S C 0.481 175.185 174.600 0.173 0.000 1.092 218 S CA -0.668 57.566 58.200 0.055 0.000 1.048 218 S CB 1.709 64.963 63.200 0.091 0.000 1.053 218 S HN 0.202 nan 8.310 nan 0.000 0.501 219 M N 2.457 122.131 119.600 0.124 0.000 2.556 219 M HA 0.218 4.703 4.480 0.009 0.000 0.245 219 M C 0.081 176.488 176.300 0.179 0.000 1.128 219 M CA 0.580 55.953 55.300 0.123 0.000 1.069 219 M CB -0.986 31.656 32.600 0.071 0.000 1.469 219 M HN 0.517 nan 8.290 nan 0.000 0.494 220 K N 2.127 122.687 120.400 0.266 0.000 2.276 220 K HA 0.164 4.489 4.320 0.009 0.000 0.285 220 K C -1.632 175.157 176.600 0.315 0.000 1.062 220 K CA -1.371 55.098 56.287 0.303 0.000 0.918 220 K CB 1.107 33.875 32.500 0.447 0.000 1.055 220 K HN -0.072 nan 8.250 nan 0.000 0.477 221 P HA -0.094 nan 4.420 nan 0.000 0.233 221 P C -0.014 177.350 177.300 0.106 0.000 1.167 221 P CA 0.877 64.079 63.100 0.171 0.000 0.770 221 P CB 0.379 32.151 31.700 0.120 0.000 0.837 222 E N -0.340 119.864 120.200 0.006 0.000 2.204 222 E HA -0.079 4.276 4.350 0.009 0.000 0.195 222 E C 0.347 176.754 176.600 -0.322 0.000 0.990 222 E CA 0.720 56.998 56.400 -0.205 0.000 0.821 222 E CB -0.713 28.747 29.700 -0.400 0.000 0.750 222 E HN 0.332 nan 8.360 nan 0.000 0.477 223 F N 0.775 120.739 119.950 0.023 0.000 2.396 223 F HA 0.180 4.715 4.527 0.014 0.000 0.343 223 F C 0.524 176.253 175.800 -0.118 0.000 1.104 223 F CA -0.886 57.069 58.000 -0.076 0.000 1.161 223 F CB 0.644 39.647 39.000 0.005 0.000 1.146 223 F HN -0.119 nan 8.300 nan 0.000 0.522 224 L N 3.526 124.733 121.223 -0.026 0.000 2.350 224 L HA 0.264 4.609 4.340 0.009 0.000 0.275 224 L C -0.484 176.307 176.870 -0.132 0.000 1.099 224 L CA -0.466 54.348 54.840 -0.042 0.000 0.808 224 L CB 0.975 42.982 42.059 -0.086 0.000 1.149 224 L HN 0.615 nan 8.230 nan 0.000 0.442 225 H N 3.061 122.243 119.070 0.187 0.000 2.511 225 H HA 0.525 5.085 4.556 0.007 0.000 0.328 225 H C -0.776 174.618 175.328 0.109 0.000 1.044 225 H CA -0.509 55.651 56.048 0.187 0.000 1.212 225 H CB 1.456 31.322 29.762 0.173 0.000 1.428 225 H HN 0.257 nan 8.280 nan 0.000 0.483 226 L N 3.004 124.332 121.223 0.175 0.000 2.322 226 L HA 0.457 4.802 4.340 0.009 0.000 0.281 226 L C -0.086 176.869 176.870 0.142 0.000 1.014 226 L CA -0.207 54.703 54.840 0.117 0.000 0.815 226 L CB 1.957 44.044 42.059 0.046 0.000 1.247 226 L HN 0.646 nan 8.230 nan 0.000 0.421 227 T N 4.482 119.114 114.554 0.129 0.000 2.864 227 T HA 0.497 4.852 4.350 0.009 0.000 0.299 227 T C -2.619 172.143 174.700 0.105 0.000 1.011 227 T CA -1.045 61.126 62.100 0.118 0.000 0.975 227 T CB 1.723 70.657 68.868 0.111 0.000 0.962 227 T HN 0.299 nan 8.240 nan 0.000 0.448 228 P HA 0.509 nan 4.420 nan 0.000 0.281 228 P C 0.382 177.739 177.300 0.094 0.000 1.281 228 P CA -0.206 62.947 63.100 0.089 0.000 0.811 228 P CB 0.758 32.506 31.700 0.080 0.000 1.154 229 G N -1.553 107.321 108.800 0.124 0.000 2.341 229 G HA2 -0.062 3.903 3.960 0.009 0.000 0.278 229 G HA3 -0.062 3.903 3.960 0.009 0.000 0.278 229 G C -0.587 174.501 174.900 0.313 0.000 1.111 229 G CA -0.246 44.939 45.100 0.141 0.000 0.982 229 G HN 0.477 nan 8.290 nan 0.000 0.502 230 V N 0.302 120.422 119.914 0.343 0.000 2.588 230 V HA 0.798 4.923 4.120 0.009 0.000 0.304 230 V C 0.130 176.267 176.094 0.071 0.000 1.042 230 V CA -0.565 61.869 62.300 0.222 0.000 0.877 230 V CB 1.956 33.850 31.823 0.119 0.000 0.996 230 V HN 0.576 nan 8.190 nan 0.000 0.425 231 Q N 2.106 121.964 119.800 0.097 0.000 2.482 231 Q HA 0.498 4.844 4.340 0.009 0.000 0.286 231 Q C 0.306 176.427 176.000 0.201 0.000 1.007 231 Q CA -0.861 54.978 55.803 0.061 0.000 0.801 231 Q CB 2.899 31.411 28.738 -0.376 0.000 1.455 231 Q HN 0.570 nan 8.270 nan 0.000 0.398 232 L N 0.180 121.522 121.223 0.199 0.000 2.083 232 L HA -0.069 4.276 4.340 0.009 0.000 0.209 232 L C 0.515 177.398 176.870 0.022 0.000 1.083 232 L CA 1.204 56.054 54.840 0.018 0.000 0.752 232 L CB -0.077 41.891 42.059 -0.151 0.000 0.899 232 L HN 0.484 nan 8.230 nan 0.000 0.433 233 E N 0.474 120.686 120.200 0.020 0.000 2.242 233 E HA 0.388 4.743 4.350 0.009 0.000 0.275 233 E C -0.242 176.393 176.600 0.058 0.000 1.002 233 E CA -0.336 56.079 56.400 0.024 0.000 0.841 233 E CB 1.472 31.178 29.700 0.010 0.000 1.109 233 E HN 0.072 nan 8.360 nan 0.000 0.394 234 A N 1.450 124.308 122.820 0.065 0.000 2.540 234 A HA 0.481 4.806 4.320 0.009 0.000 0.239 234 A C 0.726 178.381 177.584 0.118 0.000 1.061 234 A CA 1.061 53.153 52.037 0.091 0.000 0.758 234 A CB 0.015 19.053 19.000 0.063 0.000 0.991 234 A HN 0.692 nan 8.150 nan 0.000 0.502 235 G N 0.080 108.987 108.800 0.178 0.000 2.455 235 G HA2 0.651 4.616 3.960 0.009 0.000 0.223 235 G HA3 0.651 4.616 3.960 0.009 0.000 0.223 235 G C -0.206 174.827 174.900 0.222 0.000 1.226 235 G CA 0.273 45.484 45.100 0.185 0.000 0.948 235 G HN 2.266 nan 8.290 nan 0.000 0.478 236 G N -0.860 108.080 108.800 0.232 0.000 2.428 236 G HA2 0.662 4.627 3.960 0.009 0.000 0.304 236 G HA3 0.662 4.627 3.960 0.009 0.000 0.304 236 G C -1.707 173.255 174.900 0.103 0.000 1.303 236 G CA 0.825 45.933 45.100 0.015 0.000 0.825 236 G HN 1.356 nan 8.290 nan 0.000 0.484 237 D N -2.087 118.308 120.400 -0.009 0.000 2.616 237 D HA 0.349 4.994 4.640 0.009 0.000 0.260 237 D C 0.776 177.080 176.300 0.007 0.000 1.158 237 D CA -0.581 53.447 54.000 0.046 0.000 1.085 237 D CB 0.535 41.371 40.800 0.060 0.000 1.222 237 D HN 0.344 nan 8.370 nan 0.000 0.626 238 N N -0.831 117.875 118.700 0.011 0.000 2.449 238 N HA 0.026 4.771 4.740 0.009 0.000 0.191 238 N C 0.250 175.752 175.510 -0.013 0.000 1.161 238 N CA 0.190 53.240 53.050 0.000 0.000 0.863 238 N CB -0.169 38.321 38.487 0.005 0.000 0.980 238 N HN 0.441 nan 8.380 nan 0.000 0.458 239 L N -0.786 120.424 121.223 -0.022 0.000 3.291 239 L HA 0.433 4.779 4.340 0.009 0.000 0.307 239 L C 0.795 177.637 176.870 -0.046 0.000 1.303 239 L CA -0.197 54.625 54.840 -0.030 0.000 0.949 239 L CB 0.410 42.453 42.059 -0.025 0.000 1.375 239 L HN 0.281 nan 8.230 nan 0.000 0.596 240 G N -0.090 108.677 108.800 -0.055 0.000 2.199 240 G HA2 -0.338 3.628 3.960 0.009 0.000 0.254 240 G HA3 -0.338 3.628 3.960 0.009 0.000 0.254 240 G C 0.300 175.135 174.900 -0.109 0.000 0.982 240 G CA 0.194 45.253 45.100 -0.069 0.000 0.632 240 G HN 0.414 nan 8.290 nan 0.000 0.529 241 Q N 1.202 120.914 119.800 -0.147 0.000 2.364 241 Q HA 0.560 4.906 4.340 0.009 0.000 0.267 241 Q C 0.314 176.093 176.000 -0.368 0.000 0.999 241 Q CA 0.675 56.315 55.803 -0.271 0.000 0.886 241 Q CB 0.292 28.827 28.738 -0.338 0.000 1.243 241 Q HN 0.604 nan 8.270 nan 0.000 0.415 242 Q N 2.651 122.213 119.800 -0.397 0.000 2.365 242 Q HA 0.432 4.777 4.340 0.009 0.000 0.269 242 Q C -1.265 174.479 176.000 -0.426 0.000 1.061 242 Q CA -0.641 54.961 55.803 -0.336 0.000 0.816 242 Q CB 1.874 30.527 28.738 -0.141 0.000 1.325 242 Q HN 0.641 nan 8.270 nan 0.000 0.446 243 Y N 0.594 120.907 120.300 0.023 0.000 2.409 243 Y HA 0.459 5.016 4.550 0.010 0.000 0.339 243 Y C 0.177 176.100 175.900 0.038 0.000 1.033 243 Y CA -0.856 57.263 58.100 0.033 0.000 1.094 243 Y CB 1.753 40.237 38.460 0.040 0.000 1.210 243 Y HN 0.521 nan 8.280 nan 0.000 0.456 244 N N 0.196 119.031 118.700 0.225 0.000 2.405 244 N HA 0.331 5.076 4.740 0.009 0.000 0.285 244 N C -1.180 174.423 175.510 0.154 0.000 1.262 244 N CA -0.604 52.535 53.050 0.147 0.000 0.773 244 N CB 2.184 40.730 38.487 0.099 0.000 1.490 244 N HN 0.653 nan 8.380 nan 0.000 0.486 245 S N -0.089 115.682 115.700 0.118 0.000 2.632 245 S HA 0.345 4.820 4.470 0.009 0.000 0.267 245 S C -1.863 172.813 174.600 0.126 0.000 1.276 245 S CA -0.864 57.408 58.200 0.120 0.000 0.998 245 S CB 1.773 65.020 63.200 0.078 0.000 0.953 245 S HN 0.262 nan 8.310 nan 0.000 0.547 246 P HA -0.168 nan 4.420 nan 0.000 0.216 246 P C 1.715 179.080 177.300 0.108 0.000 1.153 246 P CA 1.312 64.502 63.100 0.151 0.000 0.858 246 P CB 0.018 31.826 31.700 0.180 0.000 0.789 247 Q N 0.484 120.333 119.800 0.080 0.000 2.061 247 Q HA -0.236 4.109 4.340 0.009 0.000 0.204 247 Q C 2.135 178.166 176.000 0.051 0.000 0.984 247 Q CA 2.061 57.898 55.803 0.056 0.000 0.846 247 Q CB -1.063 27.697 28.738 0.037 0.000 0.902 247 Q HN 0.108 nan 8.270 nan 0.000 0.421 248 E N -0.682 119.551 120.200 0.055 0.000 2.051 248 E HA -0.131 4.224 4.350 0.009 0.000 0.192 248 E C 1.868 178.497 176.600 0.049 0.000 0.991 248 E CA 2.034 58.462 56.400 0.046 0.000 0.799 248 E CB -0.366 29.364 29.700 0.050 0.000 0.748 248 E HN 0.324 nan 8.360 nan 0.000 0.449 249 V N -1.024 118.931 119.914 0.069 0.000 2.407 249 V HA -0.066 4.060 4.120 0.009 0.000 0.245 249 V C 2.224 178.360 176.094 0.070 0.000 1.041 249 V CA 1.243 63.584 62.300 0.069 0.000 1.040 249 V CB -0.474 31.401 31.823 0.087 0.000 0.671 249 V HN 0.184 nan 8.190 nan 0.000 0.455 250 I N 1.949 122.573 120.570 0.090 0.000 2.277 250 I HA 0.071 4.246 4.170 0.009 0.000 0.243 250 I C 2.737 178.894 176.117 0.067 0.000 1.094 250 I CA 1.862 63.224 61.300 0.103 0.000 1.393 250 I CB -1.922 36.163 38.000 0.141 0.000 1.078 250 I HN 0.437 nan 8.210 nan 0.000 0.417 251 G N 1.067 109.896 108.800 0.047 0.000 2.395 251 G HA2 -0.129 3.836 3.960 0.009 0.000 0.214 251 G HA3 -0.129 3.836 3.960 0.009 0.000 0.214 251 G C 1.733 176.635 174.900 0.003 0.000 1.177 251 G CA 0.208 45.317 45.100 0.015 0.000 0.794 251 G HN 0.219 nan 8.290 nan 0.000 0.532 252 K N 0.197 120.603 120.400 0.009 0.000 2.166 252 K HA 0.144 4.469 4.320 0.009 0.000 0.201 252 K C 2.322 178.918 176.600 -0.007 0.000 1.052 252 K CA 0.244 56.530 56.287 -0.001 0.000 0.969 252 K CB 0.115 32.617 32.500 0.004 0.000 0.761 252 K HN 0.188 nan 8.250 nan 0.000 0.459 253 R N -0.243 120.257 120.500 -0.001 0.000 2.312 253 R HA 0.086 4.431 4.340 0.009 0.000 0.205 253 R C 0.734 177.009 176.300 -0.041 0.000 0.904 253 R CA 0.566 56.655 56.100 -0.018 0.000 1.052 253 R CB 0.544 30.840 30.300 -0.007 0.000 1.014 253 R HN 0.341 nan 8.270 nan 0.000 0.503 254 G N 1.163 109.951 108.800 -0.019 0.000 2.143 254 G HA2 -0.282 3.683 3.960 0.009 0.000 0.249 254 G HA3 -0.282 3.683 3.960 0.009 0.000 0.249 254 G C 0.194 175.083 174.900 -0.018 0.000 0.981 254 G CA 0.317 45.401 45.100 -0.026 0.000 0.665 254 G HN 0.296 nan 8.290 nan 0.000 0.528 255 S N -0.263 115.448 115.700 0.019 0.000 2.598 255 S HA 0.377 4.853 4.470 0.009 0.000 0.256 255 S C 1.121 175.837 174.600 0.193 0.000 1.350 255 S CA 0.321 58.579 58.200 0.096 0.000 0.984 255 S CB 0.661 63.928 63.200 0.113 0.000 0.930 255 S HN 0.320 nan 8.310 nan 0.000 0.577 256 D N -0.212 120.342 120.400 0.257 0.000 2.525 256 D HA 0.293 4.938 4.640 0.009 0.000 0.248 256 D C 0.148 176.560 176.300 0.188 0.000 1.000 256 D CA 0.710 54.886 54.000 0.293 0.000 0.923 256 D CB 0.357 41.330 40.800 0.288 0.000 1.101 256 D HN 0.290 nan 8.370 nan 0.000 0.493 257 I N 1.833 122.479 120.570 0.127 0.000 2.608 257 I HA 0.282 4.457 4.170 0.009 0.000 0.295 257 I C -0.316 175.864 176.117 0.104 0.000 1.049 257 I CA -1.084 60.264 61.300 0.079 0.000 1.063 257 I CB 2.813 40.822 38.000 0.015 0.000 1.248 257 I HN -0.155 nan 8.210 nan 0.000 0.424 258 I N 3.821 124.453 120.570 0.104 0.000 2.428 258 I HA 0.569 4.744 4.170 0.009 0.000 0.296 258 I C -0.833 175.317 176.117 0.056 0.000 0.985 258 I CA -0.439 60.917 61.300 0.094 0.000 1.260 258 I CB 1.346 39.415 38.000 0.115 0.000 1.389 258 I HN 0.384 nan 8.210 nan 0.000 0.484 259 I N 6.327 126.926 120.570 0.048 0.000 2.339 259 I HA 0.432 4.607 4.170 0.009 0.000 0.290 259 I C -0.684 175.409 176.117 -0.039 0.000 0.994 259 I CA -0.763 60.547 61.300 0.017 0.000 1.191 259 I CB 1.818 39.853 38.000 0.058 0.000 1.343 259 I HN 0.384 nan 8.210 nan 0.000 0.458 260 V N 5.659 125.500 119.914 -0.121 0.000 2.531 260 V HA 0.563 4.689 4.120 0.009 0.000 0.301 260 V C 0.520 176.501 176.094 -0.188 0.000 1.034 260 V CA -0.322 61.837 62.300 -0.236 0.000 0.865 260 V CB 1.381 32.876 31.823 -0.546 0.000 0.995 260 V HN 0.937 nan 8.190 nan 0.000 0.424 261 G N 3.090 111.809 108.800 -0.134 0.000 2.529 261 G HA2 0.105 4.071 3.960 0.009 0.000 0.220 261 G HA3 0.105 4.071 3.960 0.009 0.000 0.220 261 G C 1.091 175.929 174.900 -0.104 0.000 1.976 261 G CA -0.127 44.917 45.100 -0.092 0.000 0.789 261 G HN 0.537 nan 8.290 nan 0.000 0.695 262 R N 0.366 120.827 120.500 -0.065 0.000 2.127 262 R HA -0.053 4.292 4.340 0.009 0.000 0.238 262 R C 2.658 178.897 176.300 -0.101 0.000 1.134 262 R CA 1.119 57.184 56.100 -0.058 0.000 0.975 262 R CB -0.531 29.763 30.300 -0.010 0.000 0.865 262 R HN 0.397 nan 8.270 nan 0.000 0.447 263 G N 0.667 109.353 108.800 -0.191 0.000 2.475 263 G HA2 -0.247 3.718 3.960 0.009 0.000 0.220 263 G HA3 -0.247 3.718 3.960 0.009 0.000 0.220 263 G C 1.331 176.214 174.900 -0.028 0.000 1.125 263 G CA 0.913 45.919 45.100 -0.158 0.000 0.755 263 G HN 0.236 nan 8.290 nan 0.000 0.565 264 I N -0.037 120.466 120.570 -0.112 0.000 2.685 264 I HA 0.108 4.283 4.170 0.009 0.000 0.251 264 I C 2.364 178.465 176.117 -0.026 0.000 1.102 264 I CA -0.070 61.211 61.300 -0.032 0.000 1.442 264 I CB 0.009 37.961 38.000 -0.080 0.000 1.194 264 I HN -0.026 nan 8.210 nan 0.000 0.448 265 I N 0.640 121.180 120.570 -0.049 0.000 2.286 265 I HA -0.208 3.967 4.170 0.009 0.000 0.248 265 I C 2.350 178.454 176.117 -0.021 0.000 1.115 265 I CA 1.546 62.825 61.300 -0.035 0.000 1.392 265 I CB -1.132 36.845 38.000 -0.039 0.000 1.065 265 I HN 0.151 nan 8.210 nan 0.000 0.418 266 S N 0.806 116.494 115.700 -0.019 0.000 2.515 266 S HA 0.145 4.620 4.470 0.009 0.000 0.231 266 S C 1.184 175.782 174.600 -0.003 0.000 0.987 266 S CA 0.208 58.402 58.200 -0.010 0.000 0.936 266 S CB -0.322 62.872 63.200 -0.010 0.000 0.766 266 S HN 0.460 nan 8.310 nan 0.000 0.528 267 A N 1.102 123.923 122.820 0.003 0.000 2.445 267 A HA 0.637 4.962 4.320 0.009 0.000 0.242 267 A C 1.548 179.134 177.584 0.004 0.000 1.075 267 A CA 0.253 52.297 52.037 0.010 0.000 0.777 267 A CB -0.009 19.008 19.000 0.028 0.000 1.013 267 A HN 0.328 nan 8.150 nan 0.000 0.493 268 A N 0.898 123.720 122.820 0.003 0.000 1.902 268 A HA -0.018 4.308 4.320 0.009 0.000 0.217 268 A C 0.987 178.571 177.584 -0.001 0.000 1.181 268 A CA 1.865 53.902 52.037 -0.000 0.000 0.623 268 A CB -0.195 18.804 19.000 -0.001 0.000 0.818 268 A HN 0.788 nan 8.150 nan 0.000 0.443 269 D N -1.505 118.895 120.400 0.001 0.000 2.472 269 D HA 0.449 5.094 4.640 0.009 0.000 0.234 269 D C 0.797 177.099 176.300 0.004 0.000 1.088 269 D CA -0.435 53.565 54.000 -0.000 0.000 0.882 269 D CB 0.817 41.617 40.800 -0.001 0.000 1.037 269 D HN 0.002 nan 8.370 nan 0.000 0.520 270 R N 2.274 122.773 120.500 -0.002 0.000 2.115 270 R HA 0.123 4.468 4.340 0.009 0.000 0.226 270 R C 1.940 178.238 176.300 -0.002 0.000 1.100 270 R CA 0.705 56.804 56.100 -0.002 0.000 0.980 270 R CB -0.174 30.116 30.300 -0.017 0.000 0.875 270 R HN 0.465 nan 8.270 nan 0.000 0.445 271 L N 0.143 121.360 121.223 -0.010 0.000 1.970 271 L HA -0.217 4.129 4.340 0.009 0.000 0.212 271 L C 2.469 179.338 176.870 -0.001 0.000 1.071 271 L CA 1.833 56.665 54.840 -0.013 0.000 0.751 271 L CB -0.530 41.520 42.059 -0.016 0.000 0.889 271 L HN 0.297 nan 8.230 nan 0.000 0.432 272 E N 0.183 120.384 120.200 0.002 0.000 2.077 272 E HA -0.252 4.104 4.350 0.009 0.000 0.193 272 E C 2.194 178.803 176.600 0.015 0.000 0.989 272 E CA 1.208 57.609 56.400 0.003 0.000 0.800 272 E CB -0.010 29.688 29.700 -0.003 0.000 0.746 272 E HN 0.452 nan 8.360 nan 0.000 0.452 273 A N 1.308 124.150 122.820 0.036 0.000 1.883 273 A HA -0.153 4.172 4.320 0.009 0.000 0.217 273 A C 2.438 180.128 177.584 0.176 0.000 1.186 273 A CA 2.029 54.124 52.037 0.097 0.000 0.624 273 A CB -0.937 18.139 19.000 0.127 0.000 0.822 273 A HN 0.431 nan 8.150 nan 0.000 0.444 274 A N -0.698 122.188 122.820 0.110 0.000 1.940 274 A HA -0.166 4.160 4.320 0.009 0.000 0.219 274 A C 1.971 179.613 177.584 0.096 0.000 1.176 274 A CA 1.746 53.845 52.037 0.103 0.000 0.631 274 A CB -0.422 18.586 19.000 0.012 0.000 0.814 274 A HN 0.489 nan 8.150 nan 0.000 0.446 275 E N -0.617 119.612 120.200 0.048 0.000 2.072 275 E HA -0.143 4.212 4.350 0.009 0.000 0.191 275 E C 2.114 178.732 176.600 0.029 0.000 0.985 275 E CA 0.967 57.384 56.400 0.029 0.000 0.801 275 E CB -0.367 29.337 29.700 0.007 0.000 0.750 275 E HN 0.525 nan 8.360 nan 0.000 0.452 276 M N -0.329 119.270 119.600 -0.001 0.000 2.080 276 M HA -0.184 4.302 4.480 0.009 0.000 0.260 276 M C 2.198 178.425 176.300 -0.121 0.000 1.068 276 M CA 1.471 56.716 55.300 -0.092 0.000 1.109 276 M CB -1.083 31.402 32.600 -0.191 0.000 1.342 276 M HN 0.166 nan 8.290 nan 0.000 0.405 277 Y N -0.435 119.877 120.300 0.021 0.000 2.263 277 Y HA -0.145 4.411 4.550 0.009 0.000 0.292 277 Y C 2.722 178.663 175.900 0.068 0.000 1.130 277 Y CA 1.418 59.539 58.100 0.035 0.000 1.179 277 Y CB -0.419 38.050 38.460 0.016 0.000 0.998 277 Y HN 0.224 nan 8.280 nan 0.000 0.532 278 R N 0.974 121.594 120.500 0.200 0.000 2.073 278 R HA -0.183 4.162 4.340 0.009 0.000 0.234 278 R C 1.908 178.331 176.300 0.205 0.000 1.134 278 R CA 1.848 58.050 56.100 0.170 0.000 0.952 278 R CB -0.114 30.238 30.300 0.087 0.000 0.850 278 R HN 0.250 nan 8.270 nan 0.000 0.433 279 K N -0.192 120.295 120.400 0.145 0.000 2.097 279 K HA -0.039 4.286 4.320 0.009 0.000 0.205 279 K C 2.093 178.802 176.600 0.181 0.000 1.050 279 K CA 1.141 57.527 56.287 0.165 0.000 0.938 279 K CB -0.068 32.486 32.500 0.089 0.000 0.718 279 K HN 0.224 nan 8.250 nan 0.000 0.442 280 A N 1.658 124.550 122.820 0.120 0.000 1.858 280 A HA -0.124 4.202 4.320 0.009 0.000 0.216 280 A C 2.399 180.082 177.584 0.165 0.000 1.190 280 A CA 1.917 54.014 52.037 0.100 0.000 0.617 280 A CB -0.765 18.250 19.000 0.026 0.000 0.827 280 A HN 0.318 nan 8.150 nan 0.000 0.443 281 A N -1.666 121.287 122.820 0.223 0.000 1.898 281 A HA -0.153 4.173 4.320 0.009 0.000 0.216 281 A C 2.144 179.918 177.584 0.317 0.000 1.181 281 A CA 1.264 53.452 52.037 0.252 0.000 0.620 281 A CB -0.865 18.294 19.000 0.265 0.000 0.819 281 A HN 0.832 nan 8.150 nan 0.000 0.442 282 W N 0.762 122.173 121.300 0.185 0.000 2.355 282 W HA -0.185 4.480 4.660 0.009 0.000 0.309 282 W C 1.963 178.627 176.519 0.242 0.000 1.206 282 W CA 2.145 59.641 57.345 0.251 0.000 1.284 282 W CB -0.066 29.510 29.460 0.193 0.000 1.145 282 W HN 0.498 nan 8.180 nan 0.000 0.502 283 E N 0.813 121.149 120.200 0.227 0.000 2.150 283 E HA -0.136 4.220 4.350 0.009 0.000 0.193 283 E C 2.119 178.712 176.600 -0.012 0.000 0.985 283 E CA 2.024 58.468 56.400 0.074 0.000 0.814 283 E CB -0.626 29.136 29.700 0.103 0.000 0.752 283 E HN 0.132 nan 8.360 nan 0.000 0.466 284 A N -0.166 122.680 122.820 0.043 0.000 1.902 284 A HA -0.174 4.151 4.320 0.009 0.000 0.217 284 A C 2.221 179.792 177.584 -0.022 0.000 1.181 284 A CA 1.585 53.634 52.037 0.021 0.000 0.623 284 A CB -1.044 17.998 19.000 0.070 0.000 0.818 284 A HN 0.564 nan 8.150 nan 0.000 0.443 285 Y N 0.636 120.835 120.300 -0.168 0.000 2.163 285 Y HA -0.141 4.414 4.550 0.008 0.000 0.288 285 Y C 1.851 177.515 175.900 -0.393 0.000 1.136 285 Y CA 1.753 59.674 58.100 -0.298 0.000 1.147 285 Y CB -0.482 37.739 38.460 -0.399 0.000 0.987 285 Y HN 0.185 nan 8.280 nan 0.000 0.509 286 L N -0.392 120.385 121.223 -0.744 0.000 2.079 286 L HA -0.253 4.093 4.340 0.009 0.000 0.210 286 L C 2.489 179.094 176.870 -0.441 0.000 1.081 286 L CA 1.722 56.126 54.840 -0.727 0.000 0.752 286 L CB -0.750 41.050 42.059 -0.431 0.000 0.896 286 L HN 0.203 nan 8.230 nan 0.000 0.433 287 S N -0.933 114.601 115.700 -0.277 0.000 2.428 287 S HA -0.127 4.348 4.470 0.009 0.000 0.230 287 S C 2.037 176.532 174.600 -0.175 0.000 1.014 287 S CA 0.810 58.905 58.200 -0.176 0.000 0.957 287 S CB -0.169 62.969 63.200 -0.102 0.000 0.784 287 S HN 0.336 nan 8.310 nan 0.000 0.499 288 R N 0.445 120.823 120.500 -0.204 0.000 2.119 288 R HA 0.096 4.441 4.340 0.009 0.000 0.222 288 R C 2.006 178.175 176.300 -0.220 0.000 1.088 288 R CA 0.656 56.655 56.100 -0.167 0.000 0.984 288 R CB -0.219 30.009 30.300 -0.120 0.000 0.884 288 R HN 0.269 nan 8.270 nan 0.000 0.447 289 L N -0.063 120.941 121.223 -0.366 0.000 2.291 289 L HA 0.150 4.495 4.340 0.009 0.000 0.214 289 L C 0.708 177.428 176.870 -0.249 0.000 1.120 289 L CA 1.651 56.262 54.840 -0.381 0.000 0.799 289 L CB 0.040 41.697 42.059 -0.671 0.000 0.925 289 L HN 0.438 nan 8.230 nan 0.000 0.446 290 G N 0.000 108.670 108.800 -0.216 0.000 5.446 290 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 290 G HA3 0.000 3.965 3.960 0.009 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