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 1h1b_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVRAR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFENGXYD XXPLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG XRNRGIASVL QELNVXTVVT DATA SEQUENCE SLcXXXXXXX XRRSNVcTLV GRAGVcFGDS GSPLVcXXNG XXLIHGIASF DATA SEQUENCE VRGGcAGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.012 0.000 1.063 16 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 16 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 17 V N 4.620 124.548 119.914 0.022 0.000 2.383 17 V HA 0.621 4.738 4.120 -0.005 0.000 0.275 17 V C 1.195 177.301 176.094 0.020 0.000 1.036 17 V CA 0.685 63.002 62.300 0.027 0.000 0.889 17 V CB 1.136 32.981 31.823 0.037 0.000 0.985 17 V HN 1.142 nan 8.190 nan 0.000 0.459 18 G N 3.855 112.665 108.800 0.017 0.000 2.176 18 G HA2 -0.154 3.803 3.960 -0.005 0.000 0.252 18 G HA3 -0.154 3.803 3.960 -0.005 0.000 0.252 18 G C 0.470 175.375 174.900 0.008 0.000 1.024 18 G CA 0.222 45.330 45.100 0.014 0.000 0.755 18 G HN 1.252 nan 8.290 nan 0.000 0.507 19 G N -0.597 108.205 108.800 0.003 0.000 2.641 19 G HA2 0.856 4.813 3.960 -0.005 0.000 0.239 19 G HA3 0.856 4.813 3.960 -0.005 0.000 0.239 19 G C 0.191 175.091 174.900 -0.000 0.000 1.402 19 G CA -0.215 44.884 45.100 -0.003 0.000 1.046 19 G HN 1.006 nan 8.290 nan 0.000 0.565 20 R N -1.193 119.307 120.500 -0.000 0.000 2.855 20 R HA 0.509 4.846 4.340 -0.005 0.000 0.266 20 R C -0.726 175.576 176.300 0.002 0.000 1.034 20 R CA -0.992 55.112 56.100 0.007 0.000 0.944 20 R CB 1.360 31.671 30.300 0.019 0.000 1.219 20 R HN 0.451 nan 8.270 nan 0.000 0.474 21 R N 0.480 120.985 120.500 0.008 0.000 2.537 21 R HA 0.276 4.613 4.340 -0.005 0.000 0.280 21 R C 0.050 176.378 176.300 0.047 0.000 1.058 21 R CA 0.075 56.181 56.100 0.009 0.000 1.057 21 R CB 0.560 30.873 30.300 0.023 0.000 0.973 21 R HN 0.676 nan 8.270 nan 0.000 0.438 22 A N 2.993 125.853 122.820 0.066 0.000 2.304 22 A HA 0.232 4.549 4.320 -0.005 0.000 0.271 22 A C 0.319 177.961 177.584 0.096 0.000 1.091 22 A CA -0.576 51.540 52.037 0.131 0.000 0.812 22 A CB 0.466 19.596 19.000 0.217 0.000 1.056 22 A HN 0.777 nan 8.150 nan 0.000 0.489 23 R N 0.947 121.436 120.500 -0.018 0.000 2.537 23 R HA 0.219 4.556 4.340 -0.005 0.000 0.280 23 R C -2.423 173.732 176.300 -0.242 0.000 1.058 23 R CA -1.253 54.777 56.100 -0.117 0.000 1.057 23 R CB 0.060 30.250 30.300 -0.184 0.000 0.973 23 R HN 0.390 nan 8.270 nan 0.000 0.438 24 P HA -0.134 nan 4.420 nan 0.000 0.261 24 P C -0.932 176.096 177.300 -0.454 0.000 1.165 24 P CA 0.835 63.404 63.100 -0.885 0.000 0.759 24 P CB 0.224 31.552 31.700 -0.620 0.000 0.772 25 H N 0.934 119.817 119.070 -0.312 0.000 2.636 25 H HA -0.243 4.309 4.556 -0.006 0.000 0.312 25 H C 1.280 176.417 175.328 -0.318 0.000 1.106 25 H CA 0.770 56.694 56.048 -0.207 0.000 1.139 25 H CB -1.665 28.004 29.762 -0.156 0.000 1.423 25 H HN 0.562 nan 8.280 nan 0.000 0.407 26 A N -0.845 121.700 122.820 -0.458 0.000 2.016 26 A HA 0.003 4.321 4.320 -0.005 0.000 0.217 26 A C 0.819 177.702 177.584 -1.168 0.000 1.162 26 A CA 0.799 52.279 52.037 -0.929 0.000 0.662 26 A CB 0.033 18.250 19.000 -1.305 0.000 0.812 26 A HN 0.410 nan 8.150 nan 0.000 0.450 27 W N -0.365 120.780 121.300 -0.258 0.000 2.291 27 W HA 0.364 5.017 4.660 -0.012 0.000 0.288 27 W C -2.105 173.969 176.519 -0.741 0.000 0.976 27 W CA -1.854 55.114 57.345 -0.628 0.000 1.744 27 W CB 0.674 29.677 29.460 -0.761 0.000 1.815 27 W HN 0.094 nan 8.180 nan 0.000 0.396 28 P HA -0.193 nan 4.420 nan 0.000 0.231 28 P C 0.816 178.140 177.300 0.040 0.000 1.158 28 P CA 1.040 64.123 63.100 -0.028 0.000 0.763 28 P CB -0.159 31.577 31.700 0.061 0.000 0.805 29 F N -2.678 117.377 119.950 0.175 0.000 2.797 29 F HA 0.384 4.906 4.527 -0.007 0.000 0.302 29 F C 0.950 176.841 175.800 0.153 0.000 1.130 29 F CA -1.015 57.069 58.000 0.140 0.000 1.387 29 F CB -1.051 38.018 39.000 0.114 0.000 1.107 29 F HN -0.251 nan 8.300 nan 0.000 0.577 30 M N 2.564 122.111 119.600 -0.089 0.000 2.162 30 M HA 0.458 4.935 4.480 -0.005 0.000 0.356 30 M C -1.122 175.319 176.300 0.234 0.000 1.303 30 M CA -0.582 54.742 55.300 0.040 0.000 1.116 30 M CB 0.789 33.310 32.600 -0.131 0.000 1.632 30 M HN -0.037 nan 8.290 nan 0.000 0.469 31 V N 4.061 124.147 119.914 0.287 0.000 2.628 31 V HA 0.605 4.722 4.120 -0.005 0.000 0.306 31 V C -0.426 175.877 176.094 0.348 0.000 1.045 31 V CA -0.832 61.634 62.300 0.277 0.000 0.905 31 V CB 1.879 33.812 31.823 0.183 0.000 0.997 31 V HN 0.856 nan 8.190 nan 0.000 0.436 32 S N 5.105 120.915 115.700 0.183 0.000 2.438 32 S HA 0.604 5.072 4.470 -0.005 0.000 0.316 32 S C -0.638 173.912 174.600 -0.083 0.000 1.084 32 S CA -0.625 57.605 58.200 0.050 0.000 1.107 32 S CB 0.164 63.159 63.200 -0.341 0.000 0.981 32 S HN 0.557 nan 8.310 nan 0.000 0.466 33 L N 5.302 126.365 121.223 -0.266 0.000 2.319 33 L HA 0.433 4.770 4.340 -0.005 0.000 0.280 33 L C 0.339 176.769 176.870 -0.733 0.000 1.099 33 L CA -0.209 54.329 54.840 -0.503 0.000 0.828 33 L CB 0.758 42.347 42.059 -0.783 0.000 1.150 33 L HN 0.634 nan 8.230 nan 0.000 0.442 34 Q N 3.402 123.036 119.800 -0.277 0.000 2.375 34 Q HA 0.524 4.861 4.340 -0.005 0.000 0.271 34 Q C -1.349 174.812 176.000 0.268 0.000 1.074 34 Q CA -0.984 54.807 55.803 -0.020 0.000 0.808 34 Q CB 3.371 32.095 28.738 -0.023 0.000 1.327 34 Q HN 0.371 nan 8.270 nan 0.000 0.441 35 L N 3.196 124.625 121.223 0.343 0.000 2.295 35 L HA 0.407 4.744 4.340 -0.005 0.000 0.281 35 L C -0.324 176.605 176.870 0.098 0.000 1.018 35 L CA 0.357 55.318 54.840 0.201 0.000 0.841 35 L CB 0.337 42.461 42.059 0.109 0.000 1.218 35 L HN 0.582 nan 8.230 nan 0.000 0.424 39 G N 0.537 109.378 108.800 0.070 0.000 2.415 39 G HA2 0.488 4.445 3.960 -0.005 0.000 0.317 39 G HA3 0.488 4.445 3.960 -0.005 0.000 0.317 39 G C -0.551 174.430 174.900 0.136 0.000 1.152 39 G CA -0.539 44.622 45.100 0.102 0.000 0.956 39 G HN 0.424 nan 8.290 nan 0.000 0.458 40 H N 2.206 121.259 119.070 -0.028 0.000 3.094 40 H HA 0.140 4.692 4.556 -0.006 0.000 0.320 40 H C 0.637 175.975 175.328 0.016 0.000 1.000 40 H CA 0.672 56.648 56.048 -0.121 0.000 1.413 40 H CB 0.340 29.973 29.762 -0.216 0.000 1.405 40 H HN 0.522 nan 8.280 nan 0.000 0.586 41 F N 0.824 120.404 119.950 -0.618 0.000 2.880 41 F HA 0.437 4.962 4.527 -0.003 0.000 0.346 41 F C -0.445 175.006 175.800 -0.582 0.000 1.054 41 F CA -0.720 57.021 58.000 -0.431 0.000 1.151 41 F CB -0.033 38.901 39.000 -0.110 0.000 1.066 41 F HN 0.466 nan 8.300 nan 0.000 0.566 42 c N 0.439 118.322 118.600 -1.194 0.000 3.292 42 c HA 0.721 5.288 4.570 -0.005 0.000 0.338 42 c C 0.609 174.489 174.090 -0.350 0.000 1.323 42 c CA -0.629 55.374 56.329 -0.544 0.000 1.232 42 c CB 1.127 43.491 42.510 -0.244 0.000 1.517 42 c HN 0.708 nan 8.230 nan 0.000 0.470 43 G N 0.185 108.996 108.800 0.019 0.000 2.557 43 G HA2 0.936 4.893 3.960 -0.005 0.000 0.302 43 G HA3 0.936 4.893 3.960 -0.005 0.000 0.302 43 G C -0.663 174.288 174.900 0.085 0.000 1.311 43 G CA 0.307 45.514 45.100 0.178 0.000 1.030 43 G HN 1.672 nan 8.290 nan 0.000 0.509 44 A N -1.860 121.043 122.820 0.138 0.000 2.540 44 A HA 0.782 5.099 4.320 -0.005 0.000 0.291 44 A C -0.823 176.863 177.584 0.170 0.000 1.083 44 A CA -0.493 51.615 52.037 0.120 0.000 0.650 44 A CB 1.087 20.139 19.000 0.085 0.000 1.292 44 A HN 0.910 nan 8.150 nan 0.000 0.435 45 T N 1.193 115.841 114.554 0.158 0.000 2.841 45 T HA 0.481 4.828 4.350 -0.005 0.000 0.285 45 T C -0.843 173.954 174.700 0.161 0.000 0.991 45 T CA -0.277 61.945 62.100 0.202 0.000 0.966 45 T CB 1.058 70.019 68.868 0.155 0.000 0.962 45 T HN 0.782 nan 8.240 nan 0.000 0.438 46 L N 5.841 127.183 121.223 0.199 0.000 2.485 46 L HA 0.362 4.699 4.340 -0.005 0.000 0.279 46 L C 0.899 177.830 176.870 0.101 0.000 1.124 46 L CA 0.104 55.028 54.840 0.140 0.000 0.888 46 L CB -0.371 41.781 42.059 0.156 0.000 1.217 46 L HN 0.754 nan 8.230 nan 0.000 0.464 47 I N 2.251 122.859 120.570 0.064 0.000 3.956 47 I HA 0.683 4.851 4.170 -0.005 0.000 0.333 47 I C 0.455 176.573 176.117 0.002 0.000 1.302 47 I CA 0.108 61.412 61.300 0.006 0.000 1.122 47 I CB -0.036 37.941 38.000 -0.039 0.000 1.013 47 I HN 0.596 nan 8.210 nan 0.000 0.405 48 A N 0.898 123.752 122.820 0.057 0.000 2.567 48 A HA 0.549 4.866 4.320 -0.005 0.000 0.291 48 A C -2.559 175.063 177.584 0.063 0.000 1.048 48 A CA -0.727 51.353 52.037 0.072 0.000 0.661 48 A CB 0.240 19.317 19.000 0.129 0.000 1.288 48 A HN -0.109 nan 8.150 nan 0.000 0.424 49 P HA -0.061 nan 4.420 nan 0.000 0.225 49 P C 0.467 177.675 177.300 -0.152 0.000 1.148 49 P CA 1.721 64.793 63.100 -0.046 0.000 0.779 49 P CB 0.101 31.783 31.700 -0.029 0.000 0.780 50 N N -1.838 116.800 118.700 -0.104 0.000 2.377 50 N HA 0.121 4.858 4.740 -0.005 0.000 0.259 50 N C -0.851 174.416 175.510 -0.406 0.000 1.332 50 N CA -0.284 52.586 53.050 -0.300 0.000 0.877 50 N CB -0.152 38.142 38.487 -0.321 0.000 1.299 50 N HN 0.017 nan 8.380 nan 0.000 0.501 51 F N 0.389 120.270 119.950 -0.114 0.000 2.596 51 F HA 0.480 4.987 4.527 -0.033 0.000 0.311 51 F C -0.106 175.660 175.800 -0.056 0.000 1.116 51 F CA -1.104 56.849 58.000 -0.079 0.000 0.957 51 F CB 2.162 41.100 39.000 -0.103 0.000 1.250 51 F HN -0.076 nan 8.300 nan 0.000 0.444 52 V N 1.794 121.799 119.914 0.152 0.000 3.019 52 V HA 0.815 4.932 4.120 -0.005 0.000 0.317 52 V C -0.580 175.580 176.094 0.110 0.000 1.094 52 V CA -0.886 61.481 62.300 0.112 0.000 1.000 52 V CB 2.004 33.881 31.823 0.090 0.000 1.060 52 V HN 0.877 nan 8.190 nan 0.000 0.443 53 M N 2.205 121.854 119.600 0.082 0.000 2.644 53 M HA 0.913 5.390 4.480 -0.005 0.000 0.304 53 M C -0.681 175.661 176.300 0.071 0.000 1.215 53 M CA -0.154 55.187 55.300 0.068 0.000 0.871 53 M CB 2.200 34.820 32.600 0.032 0.000 1.740 53 M HN 1.012 nan 8.290 nan 0.000 0.464 54 S N 0.831 116.568 115.700 0.061 0.000 2.724 54 S HA 0.858 5.325 4.470 -0.005 0.000 0.278 54 S C -1.777 172.842 174.600 0.032 0.000 1.190 54 S CA -0.203 58.030 58.200 0.054 0.000 0.860 54 S CB 1.403 64.634 63.200 0.052 0.000 1.206 54 S HN 1.192 nan 8.310 nan 0.000 0.507 55 A N 0.833 123.668 122.820 0.025 0.000 2.309 55 A HA 0.760 5.077 4.320 -0.005 0.000 0.298 55 A C 1.272 178.804 177.584 -0.085 0.000 1.165 55 A CA 0.180 52.212 52.037 -0.008 0.000 0.821 55 A CB 0.448 19.475 19.000 0.045 0.000 1.102 55 A HN 1.528 nan 8.150 nan 0.000 0.500 56 A N 0.734 123.397 122.820 -0.262 0.000 1.948 56 A HA -0.236 4.081 4.320 -0.005 0.000 0.220 56 A C 1.883 179.156 177.584 -0.517 0.000 1.177 56 A CA 2.080 53.791 52.037 -0.544 0.000 0.636 56 A CB -0.877 17.406 19.000 -1.196 0.000 0.815 56 A HN 1.040 nan 8.150 nan 0.000 0.449 57 H N -0.934 117.883 119.070 -0.421 0.000 2.495 57 H HA -0.084 4.468 4.556 -0.006 0.000 0.287 57 H C 1.868 177.201 175.328 0.009 0.000 1.033 57 H CA 1.515 57.510 56.048 -0.089 0.000 1.307 57 H CB -0.240 29.599 29.762 0.128 0.000 1.401 57 H HN 0.486 nan 8.280 nan 0.000 0.555 58 c N 0.779 119.416 118.600 0.061 0.000 2.422 58 c HA -0.095 4.472 4.570 -0.005 0.000 0.279 58 c C 2.701 176.843 174.090 0.087 0.000 1.305 58 c CA 1.287 57.701 56.329 0.141 0.000 1.757 58 c CB -0.770 41.856 42.510 0.195 0.000 1.962 58 c HN 0.637 nan 8.230 nan 0.000 0.499 59 V N -1.700 118.216 119.914 0.003 0.000 3.578 59 V HA 0.463 4.580 4.120 -0.005 0.000 0.290 59 V C 1.961 178.010 176.094 -0.075 0.000 1.376 59 V CA 0.978 63.273 62.300 -0.009 0.000 1.083 59 V CB -0.946 30.900 31.823 0.039 0.000 0.911 59 V HN 0.275 nan 8.190 nan 0.000 0.433 60 A N 1.668 124.415 122.820 -0.123 0.000 1.902 60 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 60 A C 1.590 179.114 177.584 -0.099 0.000 1.181 60 A CA 2.146 54.131 52.037 -0.086 0.000 0.623 60 A CB -0.577 18.384 19.000 -0.065 0.000 0.818 60 A HN 0.642 nan 8.150 nan 0.000 0.443 61 N N -1.183 117.424 118.700 -0.156 0.000 2.886 61 N HA 0.427 5.164 4.740 -0.005 0.000 0.285 61 N C -0.288 175.132 175.510 -0.151 0.000 1.706 61 N CA 0.069 53.047 53.050 -0.121 0.000 0.904 61 N CB 1.227 39.657 38.487 -0.096 0.000 1.224 61 N HN -0.059 nan 8.380 nan 0.000 0.488 62 V N 0.707 120.608 119.914 -0.022 0.000 3.188 62 V HA 0.153 4.270 4.120 -0.005 0.000 0.258 62 V C 1.832 177.937 176.094 0.019 0.000 1.702 62 V CA -0.013 62.292 62.300 0.008 0.000 1.020 62 V CB 0.018 31.848 31.823 0.012 0.000 0.884 62 V HN 0.358 nan 8.190 nan 0.000 0.399 63 R N 1.422 121.925 120.500 0.005 0.000 2.152 63 R HA 0.089 4.427 4.340 -0.005 0.000 0.232 63 R C 1.099 177.408 176.300 0.015 0.000 1.117 63 R CA 1.223 57.328 56.100 0.008 0.000 0.981 63 R CB -0.039 30.261 30.300 -0.000 0.000 0.870 63 R HN 0.442 nan 8.270 nan 0.000 0.451 64 A N 1.845 124.674 122.820 0.015 0.000 2.621 64 A HA 0.393 4.710 4.320 -0.005 0.000 0.329 64 A C -0.599 177.018 177.584 0.055 0.000 1.458 64 A CA -0.243 51.808 52.037 0.022 0.000 1.052 64 A CB 0.137 19.141 19.000 0.007 0.000 1.142 64 A HN 0.169 nan 8.150 nan 0.000 0.523 65 R N 0.800 121.356 120.500 0.094 0.000 2.563 65 R HA 0.356 4.693 4.340 -0.005 0.000 0.262 65 R C -1.725 174.603 176.300 0.047 0.000 1.128 65 R CA -0.628 55.506 56.100 0.057 0.000 0.969 65 R CB 2.182 32.499 30.300 0.028 0.000 1.251 65 R HN 0.301 nan 8.270 nan 0.000 0.442 66 V N 3.911 123.873 119.914 0.080 0.000 2.348 66 V HA 0.301 4.418 4.120 -0.005 0.000 0.270 66 V C -0.196 175.968 176.094 0.116 0.000 1.037 66 V CA -0.598 61.755 62.300 0.089 0.000 0.872 66 V CB 1.442 33.342 31.823 0.128 0.000 1.002 66 V HN 0.431 nan 8.190 nan 0.000 0.464 67 V N 7.032 126.984 119.914 0.062 0.000 2.347 67 V HA 0.459 4.576 4.120 -0.005 0.000 0.280 67 V C -0.175 175.980 176.094 0.102 0.000 1.021 67 V CA -0.521 61.813 62.300 0.056 0.000 0.847 67 V CB 1.390 33.193 31.823 -0.032 0.000 0.990 67 V HN 0.517 nan 8.190 nan 0.000 0.444 68 L N 3.134 124.448 121.223 0.151 0.000 2.334 68 L HA 0.838 5.175 4.340 -0.005 0.000 0.272 68 L C 1.141 178.112 176.870 0.168 0.000 1.020 68 L CA 0.772 55.720 54.840 0.180 0.000 0.812 68 L CB 1.290 43.481 42.059 0.220 0.000 1.264 68 L HN 0.864 nan 8.230 nan 0.000 0.439 69 G N 1.364 110.283 108.800 0.198 0.000 2.179 69 G HA2 -0.122 3.835 3.960 -0.005 0.000 0.257 69 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.257 69 G C 0.289 175.388 174.900 0.331 0.000 1.010 69 G CA 0.328 45.569 45.100 0.235 0.000 0.736 69 G HN 0.961 nan 8.290 nan 0.000 0.513 70 A N -1.296 121.695 122.820 0.286 0.000 2.286 70 A HA 0.823 5.140 4.320 -0.005 0.000 0.286 70 A C 0.587 178.388 177.584 0.362 0.000 1.097 70 A CA 0.855 53.041 52.037 0.247 0.000 0.821 70 A CB 1.013 20.009 19.000 -0.008 0.000 1.076 70 A HN 0.982 nan 8.150 nan 0.000 0.490 71 H N 0.564 119.715 119.070 0.135 0.000 2.074 71 H HA 0.215 4.768 4.556 -0.005 0.000 0.198 71 H C -0.020 175.464 175.328 0.260 0.000 0.938 71 H CA 0.700 56.794 56.048 0.076 0.000 1.125 71 H CB 0.294 29.894 29.762 -0.270 0.000 1.195 71 H HN 0.574 nan 8.280 nan 0.000 0.430 72 N N 1.568 120.275 118.700 0.012 0.000 2.485 72 N HA 0.104 4.841 4.740 -0.005 0.000 0.243 72 N C 0.516 175.984 175.510 -0.071 0.000 0.987 72 N CA -0.053 52.962 53.050 -0.059 0.000 0.940 72 N CB 0.617 39.086 38.487 -0.030 0.000 1.122 72 N HN 0.453 nan 8.380 nan 0.000 0.509 73 L N 1.638 122.756 121.223 -0.175 0.000 2.275 73 L HA -0.094 4.244 4.340 -0.005 0.000 0.215 73 L C 1.571 178.362 176.870 -0.132 0.000 1.119 73 L CA 0.826 55.509 54.840 -0.263 0.000 0.790 73 L CB -0.354 41.434 42.059 -0.452 0.000 0.919 73 L HN 0.525 nan 8.230 nan 0.000 0.443 74 S N -1.245 114.410 115.700 -0.075 0.000 2.671 74 S HA 0.182 4.649 4.470 -0.005 0.000 0.220 74 S C 0.681 175.267 174.600 -0.023 0.000 0.951 74 S CA -0.388 57.788 58.200 -0.040 0.000 0.932 74 S CB -0.019 63.169 63.200 -0.020 0.000 0.777 74 S HN 0.301 nan 8.310 nan 0.000 0.508 75 R N 0.730 121.217 120.500 -0.022 0.000 2.740 75 R HA 0.501 4.838 4.340 -0.005 0.000 0.282 75 R C -0.697 175.602 176.300 -0.002 0.000 0.969 75 R CA -0.967 55.133 56.100 -0.000 0.000 0.918 75 R CB 1.305 31.620 30.300 0.025 0.000 1.175 75 R HN 0.108 nan 8.270 nan 0.000 0.464 76 R N 1.312 121.815 120.500 0.004 0.000 2.537 76 R HA 0.018 4.355 4.340 -0.005 0.000 0.280 76 R C -0.651 175.661 176.300 0.021 0.000 1.058 76 R CA 0.813 56.915 56.100 0.004 0.000 1.057 76 R CB 0.498 30.801 30.300 0.005 0.000 0.973 76 R HN 0.522 nan 8.270 nan 0.000 0.438 77 E N 4.986 125.199 120.200 0.022 0.000 2.409 77 E HA 0.155 4.503 4.350 -0.005 0.000 0.259 77 E C -2.060 174.561 176.600 0.035 0.000 0.932 77 E CA -1.677 54.753 56.400 0.049 0.000 0.809 77 E CB 1.971 31.724 29.700 0.088 0.000 1.341 77 E HN 0.480 nan 8.360 nan 0.000 0.405 78 P HA -0.164 nan 4.420 nan 0.000 0.222 78 P C 1.391 178.693 177.300 0.002 0.000 1.147 78 P CA 1.162 64.266 63.100 0.006 0.000 0.790 78 P CB 0.073 31.773 31.700 -0.000 0.000 0.780 79 T N -3.557 111.003 114.554 0.009 0.000 3.025 79 T HA -0.052 4.295 4.350 -0.005 0.000 0.270 79 T C 0.925 175.642 174.700 0.028 0.000 1.126 79 T CA 0.380 62.468 62.100 -0.020 0.000 1.105 79 T CB -0.570 68.237 68.868 -0.101 0.000 0.884 79 T HN 0.102 nan 8.240 nan 0.000 0.522 80 R N 1.413 121.941 120.500 0.046 0.000 2.490 80 R HA 0.426 4.763 4.340 -0.005 0.000 0.280 80 R C -0.117 176.201 176.300 0.030 0.000 1.077 80 R CA -0.052 56.080 56.100 0.053 0.000 1.065 80 R CB 0.467 30.786 30.300 0.032 0.000 1.003 80 R HN 0.446 nan 8.270 nan 0.000 0.470 81 Q N 1.288 121.127 119.800 0.066 0.000 2.340 81 Q HA 0.410 4.748 4.340 -0.005 0.000 0.268 81 Q C -1.313 174.697 176.000 0.017 0.000 1.031 81 Q CA -0.724 55.102 55.803 0.038 0.000 0.804 81 Q CB 2.737 31.606 28.738 0.218 0.000 1.286 81 Q HN 0.292 nan 8.270 nan 0.000 0.448 82 V N 3.769 123.546 119.914 -0.228 0.000 2.444 82 V HA 0.565 4.683 4.120 -0.005 0.000 0.294 82 V C -0.906 174.927 176.094 -0.436 0.000 1.022 82 V CA -0.546 61.648 62.300 -0.176 0.000 0.850 82 V CB 0.666 32.411 31.823 -0.130 0.000 0.992 82 V HN 0.601 nan 8.190 nan 0.000 0.426 83 F N 1.818 121.767 119.950 -0.002 0.000 2.654 83 F HA 0.910 5.446 4.527 0.016 0.000 0.334 83 F C 0.493 176.290 175.800 -0.005 0.000 1.078 83 F CA -0.679 57.316 58.000 -0.007 0.000 0.986 83 F CB 1.859 40.852 39.000 -0.012 0.000 1.362 83 F HN 0.576 nan 8.300 nan 0.000 0.498 84 A N 0.106 123.036 122.820 0.184 0.000 2.344 84 A HA 0.809 5.126 4.320 -0.005 0.000 0.307 84 A C -1.403 176.234 177.584 0.089 0.000 1.151 84 A CA -0.761 51.337 52.037 0.103 0.000 0.842 84 A CB 1.076 20.110 19.000 0.058 0.000 1.350 84 A HN 0.456 nan 8.150 nan 0.000 0.459 85 V N 1.181 121.129 119.914 0.058 0.000 2.461 85 V HA 0.171 4.288 4.120 -0.005 0.000 0.275 85 V C 1.136 177.237 176.094 0.011 0.000 1.047 85 V CA 0.358 62.679 62.300 0.034 0.000 0.955 85 V CB 0.883 32.731 31.823 0.041 0.000 0.988 85 V HN 1.089 nan 8.190 nan 0.000 0.471 86 Q N 4.636 124.427 119.800 -0.014 0.000 2.394 86 Q HA 0.256 4.593 4.340 -0.005 0.000 0.218 86 Q C 0.655 176.631 176.000 -0.041 0.000 0.907 86 Q CA 0.463 56.250 55.803 -0.026 0.000 0.919 86 Q CB 0.620 29.334 28.738 -0.039 0.000 1.051 86 Q HN 0.726 nan 8.270 nan 0.000 0.538 87 R N -0.140 120.335 120.500 -0.042 0.000 2.740 87 R HA 0.582 4.920 4.340 -0.005 0.000 0.273 87 R C -1.432 174.790 176.300 -0.130 0.000 0.998 87 R CA -0.619 55.416 56.100 -0.108 0.000 0.900 87 R CB 2.101 32.327 30.300 -0.123 0.000 1.223 87 R HN 0.056 nan 8.270 nan 0.000 0.466 88 I N 1.927 122.315 120.570 -0.303 0.000 2.545 88 I HA 0.455 4.622 4.170 -0.005 0.000 0.292 88 I C -1.209 174.711 176.117 -0.328 0.000 1.040 88 I CA -0.617 60.589 61.300 -0.156 0.000 1.068 88 I CB 1.652 39.624 38.000 -0.048 0.000 1.251 88 I HN 0.380 nan 8.210 nan 0.000 0.424 89 F N 3.604 123.644 119.950 0.151 0.000 2.539 89 F HA 0.543 5.073 4.527 0.004 0.000 0.318 89 F C -0.048 176.005 175.800 0.422 0.000 1.135 89 F CA -0.523 57.630 58.000 0.255 0.000 0.915 89 F CB 1.831 40.918 39.000 0.145 0.000 1.176 89 F HN 0.335 nan 8.300 nan 0.000 0.440 90 E N 1.361 121.904 120.200 0.572 0.000 2.367 90 E HA 0.275 4.622 4.350 -0.005 0.000 0.273 90 E C -1.314 175.374 176.600 0.148 0.000 0.903 90 E CA -1.052 55.561 56.400 0.355 0.000 0.764 90 E CB 2.958 32.780 29.700 0.202 0.000 1.252 90 E HN 0.633 nan 8.360 nan 0.000 0.446 91 N N 1.857 120.409 118.700 -0.246 0.000 2.750 91 N HA 0.347 5.084 4.740 -0.005 0.000 0.253 91 N C -0.394 174.998 175.510 -0.196 0.000 1.408 91 N CA 0.170 52.959 53.050 -0.435 0.000 0.780 91 N CB 0.571 38.240 38.487 -1.363 0.000 1.191 91 N HN 0.748 nan 8.380 nan 0.000 0.511 99 L N 0.050 121.209 121.223 -0.106 0.000 3.135 99 L HA 0.278 4.615 4.340 -0.005 0.000 0.279 99 L C 0.709 177.682 176.870 0.172 0.000 1.200 99 L CA -0.488 54.396 54.840 0.073 0.000 1.016 99 L CB 0.492 42.579 42.059 0.047 0.000 1.391 99 L HN 0.186 nan 8.230 nan 0.000 0.588 100 L N 1.798 123.076 121.223 0.092 0.000 2.543 100 L HA -0.036 4.301 4.340 -0.005 0.000 0.285 100 L C 0.527 177.518 176.870 0.200 0.000 1.236 100 L CA 1.058 55.982 54.840 0.140 0.000 0.871 100 L CB -0.341 41.756 42.059 0.064 0.000 1.121 100 L HN 0.362 nan 8.230 nan 0.000 0.501 101 N N 1.711 120.559 118.700 0.246 0.000 2.714 101 N HA -0.230 4.507 4.740 -0.005 0.000 0.253 101 N C -0.806 174.807 175.510 0.172 0.000 1.024 101 N CA 0.850 54.041 53.050 0.235 0.000 0.726 101 N CB -0.931 37.693 38.487 0.228 0.000 0.908 101 N HN 0.616 nan 8.380 nan 0.000 0.542 102 D N 1.342 121.848 120.400 0.176 0.000 2.688 102 D HA 0.328 4.965 4.640 -0.005 0.000 0.228 102 D C -0.438 175.831 176.300 -0.053 0.000 1.116 102 D CA 0.128 54.208 54.000 0.133 0.000 1.023 102 D CB -0.016 40.917 40.800 0.222 0.000 1.100 102 D HN 0.479 nan 8.370 nan 0.000 0.487 103 I N 0.965 121.442 120.570 -0.154 0.000 2.722 103 I HA 0.447 4.614 4.170 -0.005 0.000 0.295 103 I C -1.825 174.272 176.117 -0.034 0.000 1.161 103 I CA -0.910 60.299 61.300 -0.153 0.000 1.032 103 I CB 2.131 39.902 38.000 -0.383 0.000 1.244 103 I HN -0.134 nan 8.210 nan 0.000 0.421 104 V N 7.976 127.924 119.914 0.056 0.000 2.760 104 V HA 0.574 4.691 4.120 -0.005 0.000 0.309 104 V C -1.305 174.896 176.094 0.179 0.000 1.077 104 V CA -0.520 61.871 62.300 0.152 0.000 0.910 104 V CB 2.147 34.002 31.823 0.052 0.000 1.008 104 V HN 0.486 nan 8.190 nan 0.000 0.424 105 I N 6.910 127.625 120.570 0.242 0.000 2.377 105 I HA 0.487 4.654 4.170 -0.005 0.000 0.293 105 I C -0.389 175.917 176.117 0.316 0.000 0.987 105 I CA -0.612 60.785 61.300 0.162 0.000 1.185 105 I CB 1.504 39.431 38.000 -0.121 0.000 1.341 105 I HN 0.475 nan 8.210 nan 0.000 0.455 106 L N 5.471 126.853 121.223 0.265 0.000 2.316 106 L HA 0.414 4.751 4.340 -0.005 0.000 0.280 106 L C 0.266 177.228 176.870 0.155 0.000 1.006 106 L CA -0.483 54.487 54.840 0.217 0.000 0.836 106 L CB 1.407 43.538 42.059 0.120 0.000 1.221 106 L HN 0.584 nan 8.230 nan 0.000 0.418 107 Q N 3.090 122.959 119.800 0.115 0.000 2.337 107 Q HA 0.355 4.692 4.340 -0.005 0.000 0.270 107 Q C -0.793 175.059 176.000 -0.246 0.000 1.002 107 Q CA -0.128 55.466 55.803 -0.347 0.000 0.888 107 Q CB 0.954 29.515 28.738 -0.294 0.000 1.222 107 Q HN 0.548 nan 8.270 nan 0.000 0.400 108 L N 2.615 123.632 121.223 -0.344 0.000 2.431 108 L HA 0.227 4.564 4.340 -0.005 0.000 0.260 108 L C 1.317 178.121 176.870 -0.109 0.000 1.098 108 L CA -0.794 53.939 54.840 -0.178 0.000 0.800 108 L CB 0.493 42.380 42.059 -0.286 0.000 1.210 108 L HN 0.782 nan 8.230 nan 0.000 0.465 109 N N -0.013 118.714 118.700 0.045 0.000 2.449 109 N HA 0.078 4.815 4.740 -0.005 0.000 0.191 109 N C 0.124 175.706 175.510 0.121 0.000 1.161 109 N CA 0.326 53.418 53.050 0.069 0.000 0.863 109 N CB 0.537 39.079 38.487 0.092 0.000 0.980 109 N HN 0.731 nan 8.380 nan 0.000 0.458 110 G N -1.490 107.385 108.800 0.126 0.000 2.561 110 G HA2 0.450 4.407 3.960 -0.005 0.000 0.310 110 G HA3 0.450 4.407 3.960 -0.005 0.000 0.310 110 G C -1.897 172.920 174.900 -0.138 0.000 1.292 110 G CA -0.570 44.621 45.100 0.152 0.000 0.811 110 G HN 0.057 nan 8.290 nan 0.000 0.482 111 S N -0.358 115.325 115.700 -0.028 0.000 2.473 111 S HA 0.717 5.184 4.470 -0.005 0.000 0.307 111 S C 0.478 175.025 174.600 -0.088 0.000 1.094 111 S CA 0.046 58.145 58.200 -0.169 0.000 1.070 111 S CB 1.343 64.514 63.200 -0.047 0.000 1.019 111 S HN 1.258 nan 8.310 nan 0.000 0.480 112 A N 2.733 125.389 122.820 -0.273 0.000 2.445 112 A HA 0.449 4.766 4.320 -0.005 0.000 0.242 112 A C 0.415 178.049 177.584 0.083 0.000 1.075 112 A CA -0.057 51.988 52.037 0.014 0.000 0.777 112 A CB -0.064 18.900 19.000 -0.061 0.000 1.013 112 A HN 0.642 nan 8.150 nan 0.000 0.493 113 T N 3.970 118.607 114.554 0.138 0.000 2.723 113 T HA 0.298 4.645 4.350 -0.005 0.000 0.297 113 T C 0.377 175.115 174.700 0.063 0.000 0.925 113 T CA -0.094 62.057 62.100 0.086 0.000 1.030 113 T CB -0.239 68.680 68.868 0.084 0.000 0.905 113 T HN 0.366 nan 8.240 nan 0.000 0.502 114 I N 5.867 126.464 120.570 0.045 0.000 2.598 114 I HA 0.216 4.383 4.170 -0.005 0.000 0.284 114 I C 0.695 176.831 176.117 0.031 0.000 1.140 114 I CA 0.098 61.422 61.300 0.040 0.000 1.420 114 I CB -0.416 37.605 38.000 0.034 0.000 1.387 114 I HN 0.784 nan 8.210 nan 0.000 0.553 115 N N 4.589 123.305 118.700 0.028 0.000 3.588 115 N HA 0.372 5.109 4.740 -0.005 0.000 0.340 115 N C 0.232 175.741 175.510 -0.002 0.000 1.609 115 N CA -0.067 52.987 53.050 0.007 0.000 0.811 115 N CB 0.169 38.654 38.487 -0.004 0.000 2.184 115 N HN 0.246 nan 8.380 nan 0.000 0.577 116 A N -0.229 122.572 122.820 -0.030 0.000 1.930 116 A HA -0.048 4.269 4.320 -0.005 0.000 0.217 116 A C 1.276 178.827 177.584 -0.054 0.000 1.175 116 A CA 1.730 53.739 52.037 -0.047 0.000 0.627 116 A CB -1.279 17.674 19.000 -0.078 0.000 0.815 116 A HN 0.731 nan 8.150 nan 0.000 0.443 117 N N -1.512 117.137 118.700 -0.085 0.000 2.336 117 N HA 0.239 4.976 4.740 -0.005 0.000 0.189 117 N C -0.952 174.586 175.510 0.047 0.000 1.113 117 N CA 0.220 53.221 53.050 -0.083 0.000 0.858 117 N CB 0.936 39.263 38.487 -0.267 0.000 0.970 117 N HN 0.209 nan 8.380 nan 0.000 0.471 118 V N 1.090 121.035 119.914 0.053 0.000 2.655 118 V HA 0.368 4.485 4.120 -0.005 0.000 0.301 118 V C -1.112 175.041 176.094 0.098 0.000 1.082 118 V CA -0.854 61.502 62.300 0.094 0.000 0.899 118 V CB 1.835 33.717 31.823 0.099 0.000 1.014 118 V HN -0.017 nan 8.190 nan 0.000 0.429 119 Q N 2.510 122.394 119.800 0.141 0.000 2.391 119 Q HA 0.526 4.863 4.340 -0.005 0.000 0.279 119 Q C -1.147 174.968 176.000 0.192 0.000 1.028 119 Q CA -0.740 55.152 55.803 0.148 0.000 0.836 119 Q CB 3.086 31.923 28.738 0.166 0.000 1.414 119 Q HN 0.489 nan 8.270 nan 0.000 0.397 120 V N 1.312 121.302 119.914 0.127 0.000 2.637 120 V HA 0.355 4.472 4.120 -0.005 0.000 0.296 120 V C 0.462 176.605 176.094 0.081 0.000 1.046 120 V CA 0.122 62.480 62.300 0.097 0.000 1.066 120 V CB 0.986 32.835 31.823 0.043 0.000 0.968 120 V HN 0.876 nan 8.190 nan 0.000 0.483 121 A N 4.567 127.390 122.820 0.006 0.000 2.246 121 A HA 0.555 4.872 4.320 -0.005 0.000 0.291 121 A C -0.117 177.368 177.584 -0.165 0.000 1.103 121 A CA -0.389 51.523 52.037 -0.209 0.000 0.844 121 A CB 0.699 19.322 19.000 -0.629 0.000 1.136 121 A HN 0.781 nan 8.150 nan 0.000 0.500 122 Q N -0.535 119.143 119.800 -0.203 0.000 2.215 122 Q HA 0.698 5.035 4.340 -0.005 0.000 0.256 122 Q C -1.408 174.491 176.000 -0.168 0.000 0.972 122 Q CA -0.480 55.240 55.803 -0.138 0.000 0.889 122 Q CB 1.151 29.831 28.738 -0.095 0.000 1.281 122 Q HN 0.684 nan 8.270 nan 0.000 0.456 123 L N 2.149 123.288 121.223 -0.141 0.000 2.279 123 L HA 0.663 5.000 4.340 -0.005 0.000 0.262 123 L C -2.223 174.543 176.870 -0.174 0.000 1.019 123 L CA -2.250 52.490 54.840 -0.167 0.000 0.823 123 L CB 1.791 43.769 42.059 -0.135 0.000 1.358 123 L HN 0.596 nan 8.230 nan 0.000 0.432 124 P HA 0.335 nan 4.420 nan 0.000 0.280 124 P C -1.209 176.016 177.300 -0.126 0.000 1.272 124 P CA -0.525 62.437 63.100 -0.229 0.000 0.819 124 P CB 0.994 32.417 31.700 -0.462 0.000 1.122 125 A N 0.675 123.451 122.820 -0.074 0.000 2.302 125 A HA 0.333 4.650 4.320 -0.005 0.000 0.285 125 A C 0.294 177.857 177.584 -0.035 0.000 1.105 125 A CA -0.315 51.694 52.037 -0.046 0.000 0.816 125 A CB -0.223 18.759 19.000 -0.030 0.000 1.067 125 A HN 0.541 nan 8.150 nan 0.000 0.489 126 Q N 0.560 120.344 119.800 -0.027 0.000 2.368 126 Q HA 0.281 4.618 4.340 -0.005 0.000 0.331 126 Q C 1.240 177.227 176.000 -0.022 0.000 1.086 126 Q CA 2.191 57.981 55.803 -0.023 0.000 1.031 126 Q CB -0.172 28.555 28.738 -0.019 0.000 1.125 126 Q HN 2.147 nan 8.270 nan 0.000 0.389 127 G N 3.740 112.523 108.800 -0.028 0.000 2.189 127 G HA2 -0.386 3.571 3.960 -0.005 0.000 0.267 127 G HA3 -0.386 3.571 3.960 -0.005 0.000 0.267 127 G C 0.223 175.124 174.900 0.003 0.000 0.975 127 G CA 0.351 45.438 45.100 -0.022 0.000 0.644 127 G HN 0.688 nan 8.290 nan 0.000 0.537 128 R N 0.986 121.496 120.500 0.018 0.000 2.488 128 R HA 0.240 4.577 4.340 -0.005 0.000 0.306 128 R C 0.963 177.321 176.300 0.097 0.000 1.271 128 R CA -0.191 55.942 56.100 0.055 0.000 1.022 128 R CB -0.060 30.283 30.300 0.072 0.000 1.054 128 R HN 0.483 nan 8.270 nan 0.000 0.500 129 R N 3.163 123.696 120.500 0.054 0.000 2.615 129 R HA 0.304 4.641 4.340 -0.005 0.000 0.270 129 R C -0.379 175.923 176.300 0.004 0.000 1.081 129 R CA -0.327 55.797 56.100 0.040 0.000 1.154 129 R CB 0.681 30.990 30.300 0.015 0.000 1.063 129 R HN 0.431 nan 8.270 nan 0.000 0.519 130 L N 1.218 122.420 121.223 -0.036 0.000 2.334 130 L HA 0.556 4.893 4.340 -0.005 0.000 0.273 130 L C 0.575 177.405 176.870 -0.067 0.000 1.013 130 L CA -0.929 53.851 54.840 -0.101 0.000 0.816 130 L CB 2.067 44.003 42.059 -0.205 0.000 1.278 130 L HN 0.753 nan 8.230 nan 0.000 0.431 131 G N 0.090 108.849 108.800 -0.068 0.000 2.461 131 G HA2 0.243 4.201 3.960 -0.005 0.000 0.329 131 G HA3 0.243 4.201 3.960 -0.005 0.000 0.329 131 G C -0.670 174.200 174.900 -0.050 0.000 1.170 131 G CA -0.629 44.443 45.100 -0.047 0.000 0.935 131 G HN 0.711 nan 8.290 nan 0.000 0.492 132 N N -0.344 118.335 118.700 -0.035 0.000 2.294 132 N HA 0.290 5.027 4.740 -0.005 0.000 0.263 132 N C 1.367 176.854 175.510 -0.038 0.000 1.281 132 N CA 1.642 54.672 53.050 -0.032 0.000 0.846 132 N CB 0.233 38.708 38.487 -0.020 0.000 1.061 132 N HN 1.007 nan 8.380 nan 0.000 0.478 133 G N 1.205 109.978 108.800 -0.044 0.000 2.218 133 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.216 133 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.216 133 G C 0.132 174.998 174.900 -0.057 0.000 0.994 133 G CA -0.055 45.019 45.100 -0.044 0.000 0.637 133 G HN 0.559 nan 8.290 nan 0.000 0.505 134 V N 2.536 122.404 119.914 -0.076 0.000 2.872 134 V HA 0.283 4.400 4.120 -0.005 0.000 0.307 134 V C 0.608 176.644 176.094 -0.097 0.000 1.072 134 V CA 0.275 62.518 62.300 -0.095 0.000 1.148 134 V CB 1.438 33.179 31.823 -0.136 0.000 0.954 134 V HN 0.416 nan 8.190 nan 0.000 0.490 135 Q N 2.759 122.506 119.800 -0.088 0.000 2.278 135 Q HA 0.456 4.793 4.340 -0.005 0.000 0.257 135 Q C -0.645 175.293 176.000 -0.103 0.000 0.928 135 Q CA -0.236 55.518 55.803 -0.081 0.000 0.932 135 Q CB 1.664 30.370 28.738 -0.054 0.000 1.221 135 Q HN 0.841 nan 8.270 nan 0.000 0.434 136 c N 1.524 120.052 118.600 -0.120 0.000 3.119 136 c HA 0.730 5.297 4.570 -0.005 0.000 0.359 136 c C -0.608 173.398 174.090 -0.140 0.000 1.486 136 c CA -0.751 55.488 56.329 -0.150 0.000 1.556 136 c CB 1.463 43.844 42.510 -0.215 0.000 2.063 136 c HN 0.764 nan 8.230 nan 0.000 0.454 137 L N 1.490 122.605 121.223 -0.180 0.000 2.441 137 L HA 0.735 5.072 4.340 -0.005 0.000 0.270 137 L C -0.062 176.676 176.870 -0.221 0.000 0.973 137 L CA 0.025 54.747 54.840 -0.197 0.000 0.842 137 L CB 0.977 42.871 42.059 -0.276 0.000 1.239 137 L HN 0.928 nan 8.230 nan 0.000 0.406 138 A N 5.987 128.720 122.820 -0.145 0.000 2.282 138 A HA 0.997 5.314 4.320 -0.005 0.000 0.319 138 A C -0.467 177.044 177.584 -0.122 0.000 1.121 138 A CA -0.427 51.567 52.037 -0.072 0.000 0.836 138 A CB 1.170 20.223 19.000 0.088 0.000 1.146 138 A HN 0.845 nan 8.150 nan 0.000 0.494 139 M N -0.529 119.005 119.600 -0.111 0.000 2.880 139 M HA 0.848 5.325 4.480 -0.005 0.000 0.269 139 M C -0.272 175.926 176.300 -0.170 0.000 1.248 139 M CA -0.180 55.006 55.300 -0.191 0.000 0.821 139 M CB 1.748 34.155 32.600 -0.321 0.000 1.650 139 M HN 1.942 nan 8.290 nan 0.000 0.479 140 G N -0.334 108.292 108.800 -0.290 0.000 2.356 140 G HA2 0.241 4.198 3.960 -0.005 0.000 0.300 140 G HA3 0.241 4.198 3.960 -0.005 0.000 0.300 140 G C -1.983 172.700 174.900 -0.362 0.000 1.331 140 G CA -0.839 44.090 45.100 -0.285 0.000 0.905 140 G HN 0.868 nan 8.290 nan 0.000 0.587 141 W N 1.470 122.657 121.300 -0.189 0.000 3.194 141 W HA 0.400 5.054 4.660 -0.009 0.000 0.408 141 W C 1.153 177.551 176.519 -0.202 0.000 1.072 141 W CA -0.012 57.150 57.345 -0.306 0.000 1.953 141 W CB 0.552 29.602 29.460 -0.683 0.000 1.091 141 W HN 0.835 nan 8.180 nan 0.000 0.699 142 G N 0.713 109.549 108.800 0.060 0.000 2.570 142 G HA2 0.307 4.264 3.960 -0.005 0.000 0.276 142 G HA3 0.307 4.264 3.960 -0.005 0.000 0.276 142 G C -0.060 174.884 174.900 0.073 0.000 1.346 142 G CA -0.721 44.408 45.100 0.047 0.000 1.034 142 G HN -0.054 nan 8.290 nan 0.000 0.512 143 L N 0.058 121.348 121.223 0.112 0.000 2.456 143 L HA 0.061 4.398 4.340 -0.005 0.000 0.272 143 L C 1.583 178.501 176.870 0.080 0.000 1.189 143 L CA -0.262 54.653 54.840 0.126 0.000 0.846 143 L CB 0.793 42.954 42.059 0.170 0.000 1.111 143 L HN 0.417 nan 8.230 nan 0.000 0.475 144 L N 2.569 123.832 121.223 0.068 0.000 2.376 144 L HA 0.112 4.449 4.340 -0.005 0.000 0.219 144 L C 0.978 177.876 176.870 0.046 0.000 1.133 144 L CA 0.544 55.412 54.840 0.046 0.000 0.816 144 L CB -0.467 41.615 42.059 0.040 0.000 0.933 144 L HN 0.881 nan 8.230 nan 0.000 0.449 148 N N 1.055 119.778 118.700 0.039 0.000 2.258 148 N HA 0.488 5.225 4.740 -0.005 0.000 0.299 148 N C -1.454 174.079 175.510 0.037 0.000 1.047 148 N CA -0.344 52.726 53.050 0.033 0.000 0.814 148 N CB 0.916 39.420 38.487 0.028 0.000 1.413 148 N HN 0.143 nan 8.380 nan 0.000 0.478 149 R N 0.018 120.540 120.500 0.036 0.000 1.041 149 R HA -0.060 4.277 4.340 -0.005 0.000 0.426 149 R C 0.497 176.830 176.300 0.053 0.000 1.363 149 R CA 0.717 56.841 56.100 0.040 0.000 1.277 149 R CB -1.506 28.815 30.300 0.036 0.000 3.597 149 R HN 0.722 nan 8.270 nan 0.000 0.505 150 G N 2.224 111.060 108.800 0.059 0.000 3.022 150 G HA2 0.451 4.408 3.960 -0.005 0.000 0.157 150 G HA3 0.451 4.408 3.960 -0.005 0.000 0.157 150 G C 0.053 175.010 174.900 0.096 0.000 1.691 150 G CA -0.627 44.523 45.100 0.083 0.000 1.079 150 G HN 0.453 nan 8.290 nan 0.000 0.549 151 I N 1.765 122.405 120.570 0.117 0.000 2.692 151 I HA 0.243 4.410 4.170 -0.005 0.000 0.284 151 I C 1.312 177.478 176.117 0.082 0.000 1.159 151 I CA -0.391 60.980 61.300 0.119 0.000 1.423 151 I CB 0.898 38.979 38.000 0.135 0.000 1.380 151 I HN 0.435 nan 8.210 nan 0.000 0.580 152 A N 5.046 127.914 122.820 0.081 0.000 2.483 152 A HA 0.179 4.496 4.320 -0.005 0.000 0.238 152 A C 1.134 178.776 177.584 0.097 0.000 1.070 152 A CA 0.104 52.187 52.037 0.077 0.000 0.770 152 A CB 0.348 19.386 19.000 0.064 0.000 1.008 152 A HN 0.850 nan 8.150 nan 0.000 0.497 153 S N -0.059 115.680 115.700 0.066 0.000 2.384 153 S HA 0.087 4.555 4.470 -0.005 0.000 0.217 153 S C 0.720 175.375 174.600 0.092 0.000 1.041 153 S CA 0.532 58.755 58.200 0.039 0.000 0.948 153 S CB -0.025 63.178 63.200 0.005 0.000 0.872 153 S HN 0.552 nan 8.310 nan 0.000 0.512 154 V N 3.624 123.546 119.914 0.012 0.000 2.546 154 V HA 0.269 4.387 4.120 -0.005 0.000 0.284 154 V C 0.042 176.051 176.094 -0.142 0.000 1.050 154 V CA -0.688 61.533 62.300 -0.132 0.000 0.981 154 V CB 0.999 32.686 31.823 -0.227 0.000 0.990 154 V HN 0.369 nan 8.190 nan 0.000 0.474 155 L N 5.537 126.565 121.223 -0.325 0.000 2.593 155 L HA 0.043 4.380 4.340 -0.005 0.000 0.287 155 L C 0.223 176.868 176.870 -0.375 0.000 1.243 155 L CA 1.146 55.525 54.840 -0.770 0.000 0.890 155 L CB 0.063 41.683 42.059 -0.732 0.000 1.134 155 L HN 0.671 nan 8.230 nan 0.000 0.502 156 Q N 4.295 123.879 119.800 -0.359 0.000 2.351 156 Q HA 0.519 4.856 4.340 -0.005 0.000 0.273 156 Q C -0.918 174.990 176.000 -0.153 0.000 1.077 156 Q CA -0.601 55.097 55.803 -0.175 0.000 0.843 156 Q CB 2.115 30.779 28.738 -0.122 0.000 1.367 156 Q HN 0.785 nan 8.270 nan 0.000 0.449 157 E N 0.365 120.524 120.200 -0.069 0.000 2.367 157 E HA 0.735 5.082 4.350 -0.005 0.000 0.273 157 E C -1.503 175.073 176.600 -0.040 0.000 0.903 157 E CA -1.018 55.342 56.400 -0.067 0.000 0.764 157 E CB 2.020 31.723 29.700 0.005 0.000 1.252 157 E HN 0.263 nan 8.360 nan 0.000 0.446 158 L N 1.934 123.124 121.223 -0.054 0.000 2.505 158 L HA 0.450 4.787 4.340 -0.005 0.000 0.266 158 L C -1.881 174.966 176.870 -0.038 0.000 0.954 158 L CA -0.311 54.511 54.840 -0.029 0.000 0.852 158 L CB 2.046 44.095 42.059 -0.016 0.000 1.282 158 L HN 0.624 nan 8.230 nan 0.000 0.403 159 N N 2.913 121.599 118.700 -0.024 0.000 2.475 159 N HA 0.538 5.276 4.740 -0.005 0.000 0.267 159 N C -0.411 175.081 175.510 -0.030 0.000 1.169 159 N CA 0.233 53.265 53.050 -0.031 0.000 0.947 159 N CB 1.006 39.485 38.487 -0.014 0.000 1.061 159 N HN 0.511 nan 8.380 nan 0.000 0.466 163 V N 3.687 123.549 119.914 -0.087 0.000 2.673 163 V HA 0.471 4.588 4.120 -0.005 0.000 0.303 163 V C 0.635 176.701 176.094 -0.047 0.000 1.046 163 V CA 0.114 62.364 62.300 -0.083 0.000 1.126 163 V CB 0.770 32.525 31.823 -0.113 0.000 0.934 163 V HN 0.793 nan 8.190 nan 0.000 0.487 164 V N 2.046 121.944 119.914 -0.026 0.000 3.078 164 V HA 0.735 4.852 4.120 -0.005 0.000 0.311 164 V C 0.266 176.362 176.094 0.003 0.000 1.138 164 V CA 0.080 62.374 62.300 -0.009 0.000 1.007 164 V CB 1.943 33.768 31.823 0.003 0.000 1.045 164 V HN 0.804 nan 8.190 nan 0.000 0.432 165 T N -1.803 112.755 114.554 0.007 0.000 2.975 165 T HA 0.256 4.603 4.350 -0.005 0.000 0.257 165 T C 0.697 175.414 174.700 0.028 0.000 1.003 165 T CA 0.559 62.669 62.100 0.017 0.000 0.932 165 T CB -0.257 68.617 68.868 0.010 0.000 1.087 165 T HN 1.116 nan 8.240 nan 0.000 0.512 166 S N 2.112 117.828 115.700 0.026 0.000 2.584 166 S HA 0.586 5.053 4.470 -0.005 0.000 0.273 166 S C 0.603 175.236 174.600 0.055 0.000 1.311 166 S CA -0.898 57.323 58.200 0.034 0.000 1.034 166 S CB 0.467 63.680 63.200 0.022 0.000 0.939 166 S HN 0.435 nan 8.310 nan 0.000 0.513 167 L N -1.392 119.875 121.223 0.073 0.000 3.843 167 L HA -0.194 4.143 4.340 -0.005 0.000 0.411 167 L C 0.240 177.184 176.870 0.123 0.000 1.205 167 L CA -0.085 54.825 54.840 0.117 0.000 0.945 167 L CB -2.521 39.627 42.059 0.148 0.000 1.929 167 L HN 0.941 nan 8.230 nan 0.000 0.934 178 R N 0.385 120.925 120.500 0.066 0.000 2.159 178 R HA -0.099 4.238 4.340 -0.005 0.000 0.237 178 R C 0.857 177.194 176.300 0.060 0.000 1.131 178 R CA 2.153 58.283 56.100 0.051 0.000 0.982 178 R CB 0.015 30.336 30.300 0.035 0.000 0.868 178 R HN 0.635 nan 8.270 nan 0.000 0.453 179 S N -1.115 114.634 115.700 0.081 0.000 2.671 179 S HA 0.107 4.574 4.470 -0.005 0.000 0.220 179 S C -0.076 174.612 174.600 0.147 0.000 0.951 179 S CA -0.438 57.823 58.200 0.102 0.000 0.932 179 S CB -0.073 63.190 63.200 0.104 0.000 0.777 179 S HN 0.227 nan 8.310 nan 0.000 0.508 180 N N -0.223 118.556 118.700 0.132 0.000 2.265 180 N HA 0.595 5.332 4.740 -0.005 0.000 0.300 180 N C -1.681 173.890 175.510 0.103 0.000 1.148 180 N CA -0.769 52.362 53.050 0.135 0.000 0.772 180 N CB 2.257 40.812 38.487 0.113 0.000 1.434 180 N HN -0.047 nan 8.380 nan 0.000 0.481 181 V N 1.180 121.163 119.914 0.114 0.000 2.472 181 V HA 0.523 4.641 4.120 -0.005 0.000 0.290 181 V C -0.426 175.729 176.094 0.102 0.000 1.037 181 V CA -0.328 62.014 62.300 0.070 0.000 0.908 181 V CB 0.827 32.672 31.823 0.037 0.000 0.985 181 V HN 0.763 nan 8.190 nan 0.000 0.454 182 c N 2.917 121.548 118.600 0.051 0.000 2.898 182 c HA 0.861 5.429 4.570 -0.005 0.000 0.304 182 c C 0.295 174.411 174.090 0.043 0.000 1.237 182 c CA -0.606 55.781 56.329 0.095 0.000 1.529 182 c CB 2.052 44.592 42.510 0.050 0.000 2.021 182 c HN 1.002 nan 8.230 nan 0.000 0.474 183 T N -0.026 114.592 114.554 0.105 0.000 2.916 183 T HA 0.882 5.229 4.350 -0.005 0.000 0.292 183 T C -1.228 173.511 174.700 0.066 0.000 1.064 183 T CA -0.682 61.447 62.100 0.049 0.000 1.011 183 T CB 1.771 70.646 68.868 0.011 0.000 1.152 183 T HN 0.772 nan 8.240 nan 0.000 0.510 184 L N 1.328 122.570 121.223 0.031 0.000 2.549 184 L HA 0.726 5.064 4.340 -0.005 0.000 0.259 184 L C -1.091 175.788 176.870 0.015 0.000 0.934 184 L CA -0.592 54.267 54.840 0.031 0.000 0.865 184 L CB 2.002 44.076 42.059 0.025 0.000 1.352 184 L HN 0.770 nan 8.230 nan 0.000 0.410 185 V N 2.755 122.680 119.914 0.019 0.000 3.503 185 V HA 0.535 4.652 4.120 -0.005 0.000 0.294 185 V C 1.482 177.579 176.094 0.005 0.000 1.102 185 V CA 0.429 62.735 62.300 0.010 0.000 0.979 185 V CB 1.298 33.129 31.823 0.014 0.000 1.240 185 V HN 1.037 nan 8.190 nan 0.000 0.444 186 G N 0.718 109.516 108.800 -0.004 0.000 2.296 186 G HA2 -0.350 3.607 3.960 -0.005 0.000 0.284 186 G HA3 -0.350 3.607 3.960 -0.005 0.000 0.284 186 G C 0.626 175.526 174.900 0.000 0.000 1.014 186 G CA 2.265 47.363 45.100 -0.003 0.000 0.686 186 G HN 0.944 nan 8.290 nan 0.000 0.540 187 R N -2.747 117.755 120.500 0.003 0.000 2.972 187 R HA 0.732 5.069 4.340 -0.005 0.000 0.091 187 R C 0.156 176.463 176.300 0.010 0.000 0.518 187 R CA 0.406 56.510 56.100 0.006 0.000 0.321 187 R CB -0.160 30.145 30.300 0.007 0.000 0.284 187 R HN 1.890 nan 8.270 nan 0.000 0.318 188 A N -0.081 122.755 122.820 0.027 0.000 2.405 188 A HA 0.430 4.747 4.320 -0.005 0.000 0.665 188 A C -0.229 177.375 177.584 0.033 0.000 0.185 188 A CA -0.334 51.719 52.037 0.027 0.000 0.131 188 A CB -0.903 18.108 19.000 0.019 0.000 3.838 188 A HN 1.740 nan 8.150 nan 0.000 0.535 189 G N -1.220 107.600 108.800 0.034 0.000 2.327 189 G HA2 0.747 4.704 3.960 -0.005 0.000 0.291 189 G HA3 0.747 4.704 3.960 -0.005 0.000 0.291 189 G C -0.222 174.697 174.900 0.031 0.000 1.290 189 G CA 0.391 45.515 45.100 0.040 0.000 0.857 189 G HN 2.409 nan 8.290 nan 0.000 0.520 190 V N -2.398 117.527 119.914 0.018 0.000 3.003 190 V HA 0.783 4.900 4.120 -0.005 0.000 0.305 190 V C 0.604 176.705 176.094 0.012 0.000 1.078 190 V CA -0.228 62.069 62.300 -0.005 0.000 1.083 190 V CB 0.775 32.556 31.823 -0.071 0.000 1.039 190 V HN 1.555 nan 8.190 nan 0.000 0.481 191 c N 2.606 121.225 118.600 0.031 0.000 3.336 191 c HA 0.573 5.140 4.570 -0.005 0.000 0.339 191 c C -0.253 173.907 174.090 0.117 0.000 1.468 191 c CA -0.935 55.445 56.329 0.085 0.000 1.287 191 c CB 1.649 44.221 42.510 0.104 0.000 1.682 191 c HN 1.108 nan 8.230 nan 0.000 0.451 192 F N 2.108 122.098 119.950 0.066 0.000 2.579 192 F HA 0.398 4.923 4.527 -0.003 0.000 0.397 192 F C 1.233 177.113 175.800 0.133 0.000 1.027 192 F CA 2.297 60.353 58.000 0.094 0.000 1.217 192 F CB 0.086 39.140 39.000 0.090 0.000 0.986 192 F HN 1.154 nan 8.300 nan 0.000 0.551 193 G N 4.017 112.311 108.800 -0.842 0.000 2.238 193 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.217 193 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.217 193 G C 0.768 175.638 174.900 -0.050 0.000 0.996 193 G CA 0.216 44.982 45.100 -0.557 0.000 0.632 193 G HN 0.586 nan 8.290 nan 0.000 0.503 194 D N 0.875 121.247 120.400 -0.047 0.000 2.354 194 D HA 0.233 4.870 4.640 -0.005 0.000 0.209 194 D C 1.290 177.589 176.300 -0.000 0.000 1.015 194 D CA 0.566 54.574 54.000 0.013 0.000 0.867 194 D CB 0.289 41.082 40.800 -0.011 0.000 0.933 194 D HN 0.315 nan 8.370 nan 0.000 0.520 195 S N -0.643 115.045 115.700 -0.019 0.000 2.558 195 S HA 0.304 4.772 4.470 -0.005 0.000 0.288 195 S C 1.484 176.099 174.600 0.025 0.000 1.318 195 S CA 0.887 59.089 58.200 0.003 0.000 1.056 195 S CB 0.914 64.155 63.200 0.069 0.000 0.853 195 S HN 0.472 nan 8.310 nan 0.000 0.505 196 G N 2.657 111.477 108.800 0.034 0.000 2.199 196 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.254 196 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.254 196 G C 0.208 175.155 174.900 0.077 0.000 0.982 196 G CA 0.231 45.362 45.100 0.052 0.000 0.632 196 G HN 0.758 nan 8.290 nan 0.000 0.529 197 S N 2.748 118.497 115.700 0.082 0.000 2.592 197 S HA 0.581 5.048 4.470 -0.005 0.000 0.271 197 S C -1.972 172.715 174.600 0.146 0.000 1.326 197 S CA -0.715 57.550 58.200 0.108 0.000 1.024 197 S CB 1.786 65.030 63.200 0.073 0.000 0.921 197 S HN 0.383 nan 8.310 nan 0.000 0.527 198 P HA 0.261 nan 4.420 nan 0.000 0.279 198 P C -1.032 176.324 177.300 0.093 0.000 1.239 198 P CA -0.591 62.589 63.100 0.132 0.000 0.789 198 P CB 0.510 32.308 31.700 0.163 0.000 0.933 199 L N 4.573 125.811 121.223 0.026 0.000 2.264 199 L HA 0.273 4.611 4.340 -0.005 0.000 0.287 199 L C -0.751 176.025 176.870 -0.157 0.000 1.039 199 L CA -0.571 54.155 54.840 -0.191 0.000 0.829 199 L CB 0.708 42.376 42.059 -0.653 0.000 1.211 199 L HN 0.044 nan 8.230 nan 0.000 0.427 200 V N 4.810 124.626 119.914 -0.163 0.000 2.432 200 V HA 0.447 4.564 4.120 -0.005 0.000 0.275 200 V C 0.192 176.212 176.094 -0.123 0.000 1.043 200 V CA -0.325 61.895 62.300 -0.134 0.000 0.925 200 V CB 0.726 32.446 31.823 -0.172 0.000 0.985 200 V HN 0.940 nan 8.190 nan 0.000 0.466 209 I N 2.214 122.656 120.570 -0.213 0.000 2.389 209 I HA 0.087 4.254 4.170 -0.005 0.000 0.295 209 I C 1.127 177.138 176.117 -0.176 0.000 1.117 209 I CA 0.385 61.581 61.300 -0.172 0.000 1.317 209 I CB -0.336 37.551 38.000 -0.189 0.000 1.431 209 I HN 0.636 nan 8.210 nan 0.000 0.521 210 H N 3.897 122.909 119.070 -0.098 0.000 2.575 210 H HA 0.321 4.877 4.556 0.000 0.000 0.267 210 H C 0.990 176.293 175.328 -0.041 0.000 0.966 210 H CA 0.173 56.181 56.048 -0.067 0.000 1.165 210 H CB 1.563 31.267 29.762 -0.097 0.000 1.433 210 H HN 0.670 nan 8.280 nan 0.000 0.544 211 G N 0.511 109.338 108.800 0.045 0.000 2.718 211 G HA2 0.521 4.478 3.960 -0.005 0.000 0.295 211 G HA3 0.521 4.478 3.960 -0.005 0.000 0.295 211 G C -1.388 173.638 174.900 0.211 0.000 1.421 211 G CA -0.582 44.580 45.100 0.103 0.000 0.902 211 G HN 0.043 nan 8.290 nan 0.000 0.501 212 I N 1.387 122.136 120.570 0.298 0.000 2.418 212 I HA 0.496 4.663 4.170 -0.005 0.000 0.287 212 I C 0.783 177.034 176.117 0.223 0.000 1.008 212 I CA -0.857 60.585 61.300 0.237 0.000 1.104 212 I CB 2.079 40.151 38.000 0.120 0.000 1.264 212 I HN 0.667 nan 8.210 nan 0.000 0.438 213 A N 4.179 127.081 122.820 0.137 0.000 2.548 213 A HA 0.228 4.545 4.320 -0.005 0.000 0.247 213 A C 0.876 178.326 177.584 -0.223 0.000 1.067 213 A CA 0.665 52.495 52.037 -0.345 0.000 0.757 213 A CB 0.462 19.293 19.000 -0.281 0.000 0.996 213 A HN 0.814 nan 8.150 nan 0.000 0.504 214 S N 1.670 117.174 115.700 -0.327 0.000 3.148 214 S HA 0.591 5.058 4.470 -0.005 0.000 0.246 214 S C 0.085 174.713 174.600 0.047 0.000 1.041 214 S CA 0.774 58.938 58.200 -0.060 0.000 0.813 214 S CB -0.008 63.229 63.200 0.061 0.000 0.813 214 S HN 1.411 nan 8.310 nan 0.000 0.546 215 F N 1.236 121.083 119.950 -0.172 0.000 2.713 215 F HA 0.792 5.316 4.527 -0.005 0.000 0.311 215 F C -1.061 174.667 175.800 -0.121 0.000 1.141 215 F CA -1.085 56.837 58.000 -0.130 0.000 0.939 215 F CB 1.503 40.441 39.000 -0.105 0.000 1.325 215 F HN 0.112 nan 8.300 nan 0.000 0.453 216 V N -0.135 119.887 119.914 0.179 0.000 3.102 216 V HA 0.873 4.991 4.120 -0.005 0.000 0.312 216 V C -1.055 175.136 176.094 0.162 0.000 1.135 216 V CA -1.132 61.218 62.300 0.084 0.000 1.022 216 V CB 2.223 34.070 31.823 0.040 0.000 1.056 216 V HN 1.079 nan 8.190 nan 0.000 0.436 217 R N 0.471 121.013 120.500 0.070 0.000 2.725 217 R HA 0.677 5.015 4.340 -0.005 0.000 0.277 217 R C 0.507 176.743 176.300 -0.107 0.000 0.987 217 R CA -0.314 55.726 56.100 -0.100 0.000 0.901 217 R CB 1.928 32.039 30.300 -0.314 0.000 1.207 217 R HN 1.868 nan 8.270 nan 0.000 0.463 218 G N 0.946 109.651 108.800 -0.159 0.000 2.198 218 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.260 218 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.260 218 G C 0.461 175.418 174.900 0.095 0.000 1.025 218 G CA 0.436 45.568 45.100 0.054 0.000 0.769 218 G HN 1.275 nan 8.290 nan 0.000 0.507 219 G N -2.381 106.450 108.800 0.051 0.000 2.781 219 G HA2 0.121 4.078 3.960 -0.005 0.000 0.683 219 G HA3 0.121 4.078 3.960 -0.005 0.000 0.683 219 G C 0.309 175.254 174.900 0.076 0.000 1.390 219 G CA -0.089 45.048 45.100 0.062 0.000 0.850 219 G HN 1.555 nan 8.290 nan 0.000 0.557 220 c N 1.440 120.082 118.600 0.071 0.000 2.637 220 c HA 0.696 5.263 4.570 -0.005 0.000 0.418 220 c C 1.399 175.530 174.090 0.069 0.000 1.319 220 c CA 1.154 57.525 56.329 0.070 0.000 1.949 220 c CB -0.451 42.103 42.510 0.073 0.000 2.639 220 c HN 2.593 nan 8.230 nan 0.000 0.594 221 A N 3.051 125.911 122.820 0.066 0.000 1.638 221 A HA 0.252 4.569 4.320 -0.005 0.000 0.352 221 A C 0.834 178.456 177.584 0.064 0.000 0.754 221 A CA 0.720 52.792 52.037 0.059 0.000 0.472 221 A CB -1.407 17.621 19.000 0.047 0.000 2.090 221 A HN 2.129 nan 8.150 nan 0.000 0.281 222 G N 0.711 109.534 108.800 0.038 0.000 3.988 222 G HA2 0.387 4.344 3.960 -0.005 0.000 0.195 222 G HA3 0.387 4.344 3.960 -0.005 0.000 0.195 222 G C 0.733 175.612 174.900 -0.035 0.000 1.060 222 G CA 0.635 45.739 45.100 0.006 0.000 0.847 222 G HN 0.909 nan 8.290 nan 0.000 0.515 223 L N -0.621 120.566 121.223 -0.061 0.000 2.362 223 L HA 0.434 4.772 4.340 -0.005 0.000 0.204 223 L C 0.293 176.963 176.870 -0.332 0.000 1.060 223 L CA 0.352 55.041 54.840 -0.251 0.000 0.827 223 L CB 0.122 41.937 42.059 -0.406 0.000 1.027 223 L HN 0.056 nan 8.230 nan 0.000 0.474 224 Y N 0.737 121.054 120.300 0.029 0.000 2.387 224 Y HA 0.407 4.954 4.550 -0.005 0.000 0.336 224 Y C -2.124 173.791 175.900 0.025 0.000 1.067 224 Y CA -3.134 54.987 58.100 0.035 0.000 1.114 224 Y CB 0.397 38.887 38.460 0.050 0.000 1.208 224 Y HN -0.124 nan 8.280 nan 0.000 0.458 225 P HA 0.079 nan 4.420 nan 0.000 0.274 225 P C -0.891 176.442 177.300 0.055 0.000 1.231 225 P CA -0.343 62.815 63.100 0.095 0.000 0.790 225 P CB 0.915 32.660 31.700 0.075 0.000 0.951 226 D N 0.006 120.430 120.400 0.039 0.000 2.345 226 D HA 0.401 5.038 4.640 -0.005 0.000 0.247 226 D C 0.038 176.257 176.300 -0.136 0.000 1.108 226 D CA 0.235 54.190 54.000 -0.075 0.000 0.894 226 D CB 0.614 41.406 40.800 -0.013 0.000 1.203 226 D HN 0.319 nan 8.370 nan 0.000 0.430 227 A N 2.441 124.940 122.820 -0.535 0.000 2.317 227 A HA 0.694 5.011 4.320 -0.005 0.000 0.327 227 A C -0.973 176.281 177.584 -0.549 0.000 1.178 227 A CA -0.627 51.051 52.037 -0.597 0.000 0.817 227 A CB 0.417 18.569 19.000 -1.413 0.000 1.189 227 A HN 0.478 nan 8.150 nan 0.000 0.489 228 F N 1.123 120.949 119.950 -0.206 0.000 2.563 228 F HA 0.621 5.144 4.527 -0.006 0.000 0.316 228 F C 0.761 176.560 175.800 -0.001 0.000 1.076 228 F CA -0.823 57.129 58.000 -0.080 0.000 0.921 228 F CB 2.178 41.154 39.000 -0.039 0.000 1.209 228 F HN 0.706 nan 8.300 nan 0.000 0.462 229 A N 2.982 125.938 122.820 0.227 0.000 2.488 229 A HA 0.426 4.743 4.320 -0.005 0.000 0.249 229 A C -2.517 175.216 177.584 0.247 0.000 1.083 229 A CA -1.327 50.840 52.037 0.215 0.000 0.768 229 A CB -0.502 18.576 19.000 0.130 0.000 1.017 229 A HN 0.359 nan 8.150 nan 0.000 0.496 230 P HA 0.190 nan 4.420 nan 0.000 0.274 230 P C 0.862 178.362 177.300 0.332 0.000 1.470 230 P CA -0.150 63.105 63.100 0.258 0.000 1.001 230 P CB 0.768 32.590 31.700 0.204 0.000 1.332 231 V N 3.535 123.591 119.914 0.236 0.000 2.392 231 V HA -0.287 3.830 4.120 -0.005 0.000 0.249 231 V C 2.466 178.691 176.094 0.218 0.000 1.059 231 V CA 2.687 65.128 62.300 0.235 0.000 1.051 231 V CB -1.313 30.553 31.823 0.072 0.000 0.658 231 V HN 0.482 nan 8.190 nan 0.000 0.455 232 A N -0.971 121.909 122.820 0.100 0.000 2.015 232 A HA -0.229 4.088 4.320 -0.005 0.000 0.219 232 A C 2.069 179.657 177.584 0.007 0.000 1.163 232 A CA 1.329 53.380 52.037 0.024 0.000 0.646 232 A CB -0.392 18.621 19.000 0.021 0.000 0.806 232 A HN 0.647 nan 8.150 nan 0.000 0.448 233 Q N -2.086 117.698 119.800 -0.025 0.000 2.482 233 Q HA 0.066 4.403 4.340 -0.005 0.000 0.209 233 Q C 0.193 175.894 176.000 -0.499 0.000 0.961 233 Q CA 0.600 56.240 55.803 -0.271 0.000 0.945 233 Q CB -0.049 28.438 28.738 -0.419 0.000 1.012 233 Q HN 0.820 nan 8.270 nan 0.000 0.515 234 F N -2.594 117.406 119.950 0.084 0.000 2.817 234 F HA 0.072 4.594 4.527 -0.008 0.000 0.333 234 F C 1.632 177.534 175.800 0.171 0.000 1.085 234 F CA -0.215 57.891 58.000 0.177 0.000 1.170 234 F CB 0.521 39.672 39.000 0.252 0.000 1.066 234 F HN -0.201 nan 8.300 nan 0.000 0.564 235 V N 0.974 120.993 119.914 0.175 0.000 2.278 235 V HA -0.403 3.714 4.120 -0.005 0.000 0.251 235 V C 1.879 178.007 176.094 0.057 0.000 1.062 235 V CA 2.641 64.989 62.300 0.079 0.000 1.038 235 V CB -0.646 31.180 31.823 0.006 0.000 0.646 235 V HN 0.453 nan 8.190 nan 0.000 0.447 236 N N -1.771 116.973 118.700 0.074 0.000 2.120 236 N HA -0.241 4.496 4.740 -0.005 0.000 0.188 236 N C 1.664 177.238 175.510 0.105 0.000 1.024 236 N CA 1.538 54.622 53.050 0.057 0.000 0.852 236 N CB -0.232 38.287 38.487 0.054 0.000 1.003 236 N HN 0.708 nan 8.380 nan 0.000 0.424 237 W N 2.047 123.343 121.300 -0.007 0.000 2.409 237 W HA 0.069 4.737 4.660 0.013 0.000 0.299 237 W C 1.625 178.102 176.519 -0.069 0.000 1.203 237 W CA 0.720 58.064 57.345 -0.001 0.000 1.298 237 W CB -0.352 29.164 29.460 0.092 0.000 1.127 237 W HN -0.063 nan 8.180 nan 0.000 0.528 238 I N 0.824 121.316 120.570 -0.129 0.000 2.142 238 I HA -0.326 3.841 4.170 -0.005 0.000 0.240 238 I C 2.244 178.099 176.117 -0.436 0.000 1.078 238 I CA 1.898 62.935 61.300 -0.439 0.000 1.343 238 I CB -0.681 37.202 38.000 -0.195 0.000 1.046 238 I HN -0.102 nan 8.210 nan 0.000 0.405 239 D N 0.580 120.831 120.400 -0.248 0.000 2.123 239 D HA -0.186 4.451 4.640 -0.005 0.000 0.196 239 D C 2.323 178.457 176.300 -0.276 0.000 0.992 239 D CA 1.974 55.833 54.000 -0.235 0.000 0.833 239 D CB -0.296 40.423 40.800 -0.135 0.000 0.954 239 D HN 0.361 nan 8.370 nan 0.000 0.455 240 S N -0.167 115.388 115.700 -0.242 0.000 2.469 240 S HA -0.092 4.375 4.470 -0.005 0.000 0.238 240 S C 1.996 176.390 174.600 -0.343 0.000 0.998 240 S CA 0.526 58.596 58.200 -0.217 0.000 0.957 240 S CB -0.315 62.819 63.200 -0.111 0.000 0.764 240 S HN 0.267 nan 8.310 nan 0.000 0.514 241 I N -0.054 120.162 120.570 -0.590 0.000 2.927 241 I HA 0.277 4.444 4.170 -0.005 0.000 0.268 241 I C 2.198 177.821 176.117 -0.824 0.000 1.153 241 I CA 0.417 61.225 61.300 -0.820 0.000 1.459 241 I CB -0.006 37.175 38.000 -1.364 0.000 1.149 241 I HN 0.282 nan 8.210 nan 0.000 0.443 242 I N 1.160 121.221 120.570 -0.849 0.000 2.876 242 I HA -0.138 4.029 4.170 -0.005 0.000 0.264 242 I C 1.365 177.237 176.117 -0.409 0.000 1.204 242 I CA 0.228 60.991 61.300 -0.895 0.000 1.485 242 I CB 0.007 37.547 38.000 -0.767 0.000 1.103 242 I HN 0.306 nan 8.210 nan 0.000 0.446 243 Q N 0.000 119.623 119.800 -0.295 0.000 2.315 243 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 243 Q CA 0.000 55.708 55.803 -0.158 0.000 1.022 243 Q CB 0.000 28.665 28.738 -0.121 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481