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 1peg_1_A DATA FIRST_RESID 26 DATA SEQUENCE LPISIVNRED DAFLNPNFRF IDHSIIGKNV PVADQSFRVG CSCASDEECM DATA SEQUENCE YSTCQCLDEM APXXXXXXDP YTRKKRFAYY SQGAKKGLLR DRVLQSQEPI DATA SEQUENCE YECHQGCACS KDCPNRVVER GRTVPLQIFR TKDRGWGVKC PVNIKRGQFV DATA SEQUENCE DRYLGEIITS EEADRRRAES TIARRKDVYL FALDKFSDPD SLDPLLAGXP DATA SEQUENCE LEVDGEYMSG PTRFINHSCD PNMAIFARVG DHADKHIHDL ALFAIKDIPK DATA SEQUENCE GTELTFDYVN XXXXXXXXXX XXXXXXXXXX CLCGTAKCRG YLW 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 26 L HA 0.000 nan 4.340 nan 0.000 0.249 26 L C 0.000 176.848 176.870 -0.037 0.000 1.165 26 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 26 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 27 P HA 0.627 nan 4.420 nan 0.000 0.296 27 P C -0.533 176.722 177.300 -0.074 0.000 1.310 27 P CA -0.473 62.590 63.100 -0.063 0.000 0.900 27 P CB 2.236 33.905 31.700 -0.052 0.000 1.111 28 I N 1.504 121.998 120.570 -0.126 0.000 2.385 28 I HA 0.348 4.509 4.170 -0.014 0.000 0.294 28 I C 0.754 176.785 176.117 -0.143 0.000 0.988 28 I CA -0.362 60.849 61.300 -0.148 0.000 1.265 28 I CB 0.978 38.799 38.000 -0.300 0.000 1.388 28 I HN 0.524 nan 8.210 nan 0.000 0.480 29 S N 6.124 121.771 115.700 -0.089 0.000 2.541 29 S HA 0.811 5.272 4.470 -0.014 0.000 0.280 29 S C -0.873 173.699 174.600 -0.047 0.000 1.112 29 S CA -0.738 57.424 58.200 -0.063 0.000 0.925 29 S CB 1.986 65.174 63.200 -0.021 0.000 1.067 29 S HN 0.287 nan 8.310 nan 0.000 0.479 30 I N 2.273 122.814 120.570 -0.048 0.000 2.493 30 I HA 0.679 4.841 4.170 -0.014 0.000 0.298 30 I C -0.560 175.607 176.117 0.083 0.000 0.998 30 I CA -0.780 60.499 61.300 -0.034 0.000 1.137 30 I CB 2.101 40.017 38.000 -0.141 0.000 1.310 30 I HN 0.742 nan 8.210 nan 0.000 0.445 31 V N 2.027 122.059 119.914 0.197 0.000 2.808 31 V HA 0.701 4.812 4.120 -0.014 0.000 0.308 31 V C -1.087 175.198 176.094 0.319 0.000 1.099 31 V CA -0.523 61.909 62.300 0.219 0.000 0.920 31 V CB 1.960 33.887 31.823 0.173 0.000 1.014 31 V HN 0.756 nan 8.190 nan 0.000 0.425 32 N N 2.917 121.752 118.700 0.226 0.000 2.577 32 N HA 0.565 5.296 4.740 -0.014 0.000 0.275 32 N C -0.333 175.208 175.510 0.051 0.000 1.091 32 N CA 0.024 53.146 53.050 0.120 0.000 0.843 32 N CB 2.124 40.690 38.487 0.131 0.000 1.295 32 N HN 1.238 nan 8.380 nan 0.000 0.530 33 R N 1.627 122.145 120.500 0.030 0.000 2.202 33 R HA 0.623 4.954 4.340 -0.014 0.000 0.334 33 R C 1.044 177.330 176.300 -0.023 0.000 1.036 33 R CA 0.570 56.676 56.100 0.012 0.000 0.878 33 R CB -0.949 29.361 30.300 0.016 0.000 1.067 33 R HN 0.964 nan 8.270 nan 0.000 0.457 34 E N 0.000 120.186 120.200 -0.023 0.000 4.217 34 E HA -0.164 4.178 4.350 -0.014 0.000 0.365 34 E C -0.162 176.401 176.600 -0.062 0.000 0.647 34 E CA 1.291 57.669 56.400 -0.037 0.000 1.399 34 E CB -2.348 27.329 29.700 -0.037 0.000 1.766 34 E HN 0.862 nan 8.360 nan 0.000 0.394 35 D N -0.793 119.554 120.400 -0.088 0.000 2.392 35 D HA 0.552 5.184 4.640 -0.014 0.000 0.246 35 D C 0.580 176.827 176.300 -0.089 0.000 1.013 35 D CA 0.217 54.144 54.000 -0.123 0.000 0.993 35 D CB 1.313 41.981 40.800 -0.221 0.000 1.219 35 D HN 0.264 nan 8.370 nan 0.000 0.538 36 D N -0.548 119.787 120.400 -0.108 0.000 2.363 36 D HA 0.214 4.846 4.640 -0.014 0.000 0.214 36 D C 0.117 176.307 176.300 -0.184 0.000 1.093 36 D CA -0.362 53.586 54.000 -0.087 0.000 0.837 36 D CB -0.193 40.561 40.800 -0.077 0.000 0.948 36 D HN 0.266 nan 8.370 nan 0.000 0.507 37 A N 0.266 122.959 122.820 -0.213 0.000 2.351 37 A HA 0.582 4.894 4.320 -0.014 0.000 0.257 37 A C -0.384 177.210 177.584 0.016 0.000 1.087 37 A CA -0.433 51.433 52.037 -0.285 0.000 0.798 37 A CB 0.194 19.076 19.000 -0.196 0.000 1.033 37 A HN 0.267 nan 8.150 nan 0.000 0.488 38 F N -1.063 119.094 119.950 0.345 0.000 2.685 38 F HA 0.607 5.125 4.527 -0.015 0.000 0.315 38 F C -0.830 175.102 175.800 0.221 0.000 1.126 38 F CA -1.982 56.208 58.000 0.316 0.000 0.950 38 F CB 0.434 39.532 39.000 0.163 0.000 1.360 38 F HN 0.412 nan 8.300 nan 0.000 0.469 39 L N 2.688 124.114 121.223 0.338 0.000 2.453 39 L HA 0.105 4.437 4.340 -0.014 0.000 0.272 39 L C 0.503 177.557 176.870 0.306 0.000 1.182 39 L CA -0.125 54.775 54.840 0.099 0.000 0.858 39 L CB 0.303 42.324 42.059 -0.064 0.000 1.120 39 L HN 0.732 nan 8.230 nan 0.000 0.474 40 N N 6.231 125.097 118.700 0.276 0.000 2.412 40 N HA -0.000 4.731 4.740 -0.014 0.000 0.258 40 N C -1.590 174.034 175.510 0.191 0.000 1.236 40 N CA -1.180 52.039 53.050 0.281 0.000 0.882 40 N CB 1.158 39.789 38.487 0.241 0.000 1.066 40 N HN 0.324 nan 8.380 nan 0.000 0.465 41 P HA -0.082 nan 4.420 nan 0.000 0.223 41 P C 0.040 177.388 177.300 0.080 0.000 1.144 41 P CA 1.245 64.371 63.100 0.043 0.000 0.783 41 P CB 0.265 31.944 31.700 -0.035 0.000 0.771 42 N N -1.449 117.321 118.700 0.116 0.000 2.424 42 N HA 0.032 4.764 4.740 -0.014 0.000 0.178 42 N C 0.401 175.971 175.510 0.099 0.000 1.060 42 N CA -0.214 52.896 53.050 0.099 0.000 0.901 42 N CB -0.337 38.222 38.487 0.120 0.000 0.979 42 N HN 0.109 nan 8.380 nan 0.000 0.451 43 F N 2.095 122.048 119.950 0.006 0.000 2.506 43 F HA 0.223 4.743 4.527 -0.013 0.000 0.351 43 F C 0.153 175.907 175.800 -0.076 0.000 1.136 43 F CA -0.267 57.687 58.000 -0.076 0.000 1.298 43 F CB 0.545 39.462 39.000 -0.139 0.000 1.145 43 F HN -0.198 nan 8.300 nan 0.000 0.593 44 R N 5.574 125.345 120.500 -1.215 0.000 2.628 44 R HA 0.306 4.638 4.340 -0.014 0.000 0.288 44 R C -1.710 174.015 176.300 -0.959 0.000 0.980 44 R CA -0.846 54.819 56.100 -0.726 0.000 0.891 44 R CB 1.553 31.636 30.300 -0.362 0.000 1.188 44 R HN 0.605 nan 8.270 nan 0.000 0.450 45 F N 3.740 123.478 119.950 -0.354 0.000 2.404 45 F HA 0.451 4.970 4.527 -0.014 0.000 0.345 45 F C 1.107 176.822 175.800 -0.142 0.000 1.110 45 F CA -0.527 57.379 58.000 -0.156 0.000 1.130 45 F CB 0.889 39.908 39.000 0.031 0.000 1.129 45 F HN 0.354 nan 8.300 nan 0.000 0.500 46 I N -0.666 119.912 120.570 0.014 0.000 2.689 46 I HA 0.535 4.696 4.170 -0.014 0.000 0.299 46 I C -0.377 175.718 176.117 -0.035 0.000 1.059 46 I CA -0.757 60.531 61.300 -0.020 0.000 1.055 46 I CB 2.151 40.113 38.000 -0.063 0.000 1.243 46 I HN 0.300 nan 8.210 nan 0.000 0.425 47 D N 1.834 122.177 120.400 -0.095 0.000 2.271 47 D HA 0.100 4.732 4.640 -0.014 0.000 0.206 47 D C -0.065 175.925 176.300 -0.517 0.000 0.967 47 D CA 1.317 55.139 54.000 -0.296 0.000 0.867 47 D CB 0.212 40.790 40.800 -0.371 0.000 0.960 47 D HN 0.498 nan 8.370 nan 0.000 0.509 48 H N -0.877 118.200 119.070 0.012 0.000 2.851 48 H HA 0.362 4.910 4.556 -0.013 0.000 0.372 48 H C -0.055 175.269 175.328 -0.006 0.000 1.158 48 H CA -0.649 55.405 56.048 0.010 0.000 1.159 48 H CB 1.492 31.262 29.762 0.013 0.000 1.757 48 H HN -0.215 nan 8.280 nan 0.000 0.546 49 S N 1.179 116.946 115.700 0.112 0.000 2.580 49 S HA 0.195 4.657 4.470 -0.014 0.000 0.266 49 S C 0.577 175.205 174.600 0.047 0.000 1.354 49 S CA -0.193 58.036 58.200 0.049 0.000 1.008 49 S CB 0.293 63.513 63.200 0.033 0.000 0.898 49 S HN 0.329 nan 8.310 nan 0.000 0.555 50 I N 1.685 122.267 120.570 0.021 0.000 2.466 50 I HA 0.358 4.520 4.170 -0.014 0.000 0.289 50 I C -0.453 175.670 176.117 0.010 0.000 1.026 50 I CA -0.379 60.930 61.300 0.014 0.000 1.078 50 I CB 1.169 39.171 38.000 0.003 0.000 1.249 50 I HN 0.487 nan 8.210 nan 0.000 0.429 51 I N 5.418 125.993 120.570 0.009 0.000 2.529 51 I HA 0.253 4.415 4.170 -0.014 0.000 0.284 51 I C 1.103 177.228 176.117 0.012 0.000 1.082 51 I CA -0.130 61.176 61.300 0.011 0.000 1.406 51 I CB 0.719 38.727 38.000 0.013 0.000 1.405 51 I HN 0.586 nan 8.210 nan 0.000 0.548 52 G N 4.677 113.487 108.800 0.016 0.000 2.616 52 G HA2 0.176 4.127 3.960 -0.014 0.000 0.268 52 G HA3 0.176 4.127 3.960 -0.014 0.000 0.268 52 G C 0.799 175.709 174.900 0.017 0.000 1.213 52 G CA -0.585 44.524 45.100 0.014 0.000 0.926 52 G HN 0.772 nan 8.290 nan 0.000 0.523 53 K N -0.620 119.788 120.400 0.013 0.000 2.296 53 K HA -0.038 4.274 4.320 -0.014 0.000 0.200 53 K C 1.613 178.225 176.600 0.020 0.000 1.048 53 K CA 1.084 57.380 56.287 0.014 0.000 0.966 53 K CB -0.317 32.188 32.500 0.008 0.000 0.754 53 K HN 0.465 nan 8.250 nan 0.000 0.466 54 N N 1.980 120.693 118.700 0.023 0.000 2.322 54 N HA 0.151 4.882 4.740 -0.014 0.000 0.216 54 N C 0.043 175.576 175.510 0.040 0.000 1.144 54 N CA 0.204 53.269 53.050 0.026 0.000 0.830 54 N CB 0.173 38.674 38.487 0.023 0.000 1.034 54 N HN 0.123 nan 8.380 nan 0.000 0.484 55 V N -0.668 119.275 119.914 0.048 0.000 2.769 55 V HA 0.713 4.825 4.120 -0.014 0.000 0.312 55 V C -2.494 173.657 176.094 0.094 0.000 1.058 55 V CA -2.022 60.323 62.300 0.076 0.000 0.952 55 V CB 1.687 33.554 31.823 0.073 0.000 1.019 55 V HN 0.160 nan 8.190 nan 0.000 0.445 56 P HA 0.277 nan 4.420 nan 0.000 0.265 56 P C -1.002 176.412 177.300 0.189 0.000 1.193 56 P CA 0.196 63.388 63.100 0.153 0.000 0.765 56 P CB 0.809 32.560 31.700 0.086 0.000 0.823 57 V N 2.845 122.818 119.914 0.098 0.000 2.564 57 V HA 0.353 4.465 4.120 -0.014 0.000 0.259 57 V C 0.305 176.435 176.094 0.060 0.000 0.936 57 V CA -0.840 61.515 62.300 0.091 0.000 0.867 57 V CB 0.936 32.795 31.823 0.061 0.000 1.076 57 V HN 0.780 nan 8.190 nan 0.000 0.476 58 A N 2.585 125.437 122.820 0.054 0.000 2.613 58 A HA 0.384 4.696 4.320 -0.014 0.000 0.230 58 A C 0.841 178.465 177.584 0.067 0.000 1.051 58 A CA 0.998 53.058 52.037 0.039 0.000 0.754 58 A CB -0.113 18.901 19.000 0.025 0.000 0.979 58 A HN 1.092 nan 8.150 nan 0.000 0.510 59 D N 0.649 121.103 120.400 0.090 0.000 2.506 59 D HA 0.436 5.068 4.640 -0.014 0.000 0.234 59 D C 1.262 177.616 176.300 0.090 0.000 1.143 59 D CA 0.643 54.700 54.000 0.094 0.000 0.871 59 D CB -0.029 40.845 40.800 0.123 0.000 1.190 59 D HN 1.230 nan 8.370 nan 0.000 0.459 60 Q N -0.329 119.499 119.800 0.046 0.000 2.541 60 Q HA 0.279 4.611 4.340 -0.014 0.000 0.215 60 Q C 2.413 178.415 176.000 0.004 0.000 0.977 60 Q CA 1.766 57.584 55.803 0.025 0.000 0.934 60 Q CB -1.064 27.679 28.738 0.009 0.000 0.988 60 Q HN 1.154 nan 8.270 nan 0.000 0.521 61 S N -1.461 114.241 115.700 0.004 0.000 2.496 61 S HA 0.366 4.828 4.470 -0.014 0.000 0.224 61 S C 1.199 175.642 174.600 -0.262 0.000 0.996 61 S CA 0.639 58.769 58.200 -0.117 0.000 0.927 61 S CB 0.046 63.173 63.200 -0.121 0.000 0.774 61 S HN 0.553 nan 8.310 nan 0.000 0.524 62 F N 1.187 121.136 119.950 -0.002 0.000 2.724 62 F HA 0.318 4.837 4.527 -0.014 0.000 0.310 62 F C 0.443 176.246 175.800 0.005 0.000 1.107 62 F CA -0.656 57.345 58.000 0.001 0.000 1.218 62 F CB 0.786 39.785 39.000 -0.001 0.000 1.042 62 F HN -0.125 nan 8.300 nan 0.000 0.540 63 R N 1.714 122.283 120.500 0.115 0.000 2.442 63 R HA 0.402 4.734 4.340 -0.014 0.000 0.291 63 R C -0.565 175.773 176.300 0.064 0.000 1.069 63 R CA -0.110 56.034 56.100 0.074 0.000 1.022 63 R CB 0.835 31.153 30.300 0.030 0.000 0.976 63 R HN -0.010 nan 8.270 nan 0.000 0.443 64 V N -0.283 119.679 119.914 0.080 0.000 2.623 64 V HA 0.776 4.887 4.120 -0.014 0.000 0.304 64 V C 0.377 176.563 176.094 0.153 0.000 1.054 64 V CA -0.968 61.380 62.300 0.080 0.000 0.882 64 V CB 1.794 33.648 31.823 0.051 0.000 1.002 64 V HN 0.783 nan 8.190 nan 0.000 0.424 65 G N 1.512 110.400 108.800 0.147 0.000 2.971 65 G HA2 0.669 4.621 3.960 -0.014 0.000 0.235 65 G HA3 0.669 4.621 3.960 -0.014 0.000 0.235 65 G C -0.274 174.616 174.900 -0.018 0.000 1.351 65 G CA -0.250 44.928 45.100 0.129 0.000 1.039 65 G HN 1.503 nan 8.290 nan 0.000 0.563 66 C N -0.512 118.742 119.300 -0.078 0.000 2.382 66 C HA 0.694 5.146 4.460 -0.014 0.000 0.327 66 C C 1.610 176.575 174.990 -0.042 0.000 1.250 66 C CA 0.011 58.990 59.018 -0.065 0.000 1.707 66 C CB 0.955 28.644 27.740 -0.085 0.000 2.272 66 C HN 0.774 nan 8.230 nan 0.000 0.506 67 S N 0.749 116.431 115.700 -0.029 0.000 2.561 67 S HA -0.002 4.460 4.470 -0.014 0.000 0.225 67 S C 0.813 175.400 174.600 -0.022 0.000 0.977 67 S CA 0.007 58.195 58.200 -0.021 0.000 0.926 67 S CB -1.021 62.169 63.200 -0.017 0.000 0.769 67 S HN 0.938 nan 8.310 nan 0.000 0.533 68 C N 2.504 121.789 119.300 -0.026 0.000 2.401 68 C HA 0.332 4.784 4.460 -0.014 0.000 0.386 68 C C 1.305 176.283 174.990 -0.019 0.000 1.411 68 C CA 0.398 59.403 59.018 -0.022 0.000 1.575 68 C CB -1.417 26.306 27.740 -0.028 0.000 2.564 68 C HN 0.797 nan 8.230 nan 0.000 0.580 69 A N 2.230 125.041 122.820 -0.015 0.000 0.000 69 A HA 1.038 5.349 4.320 -0.014 0.000 0.000 69 A C -0.053 177.525 177.584 -0.011 0.000 0.000 69 A CA 0.380 52.409 52.037 -0.013 0.000 0.000 69 A CB 1.204 20.197 19.000 -0.012 0.000 0.000 69 A HN 1.968 nan 8.150 nan 0.000 0.000 70 S N -2.552 nan 115.700 nan 0.000 0.000 70 S HA 0.780 5.241 4.470 -0.014 0.000 0.000 70 S C -0.533 nan 174.600 nan 0.000 0.000 70 S CA 0.930 59.125 58.200 -0.008 0.000 0.000 70 S CB -0.259 nan 63.200 nan 0.000 0.000 70 S HN 2.433 nan 8.310 nan 0.000 0.000 71 D N -2.145 nan 120.400 nan 0.000 0.000 71 D HA 1.055 5.687 4.640 -0.014 0.000 0.000 71 D C -0.407 nan 176.300 nan 0.000 0.000 71 D CA 1.284 55.277 54.000 -0.012 0.000 0.000 71 D CB -0.417 nan 40.800 nan 0.000 0.000 71 D HN 2.393 nan 8.370 nan 0.000 0.000 72 E N -3.031 nan 120.200 nan 0.000 0.000 72 E HA 0.910 5.252 4.350 -0.014 0.000 0.000 72 E C -0.553 nan 176.600 nan 0.000 0.000 72 E CA 0.894 57.272 56.400 -0.037 0.000 0.000 72 E CB 0.095 nan 29.700 nan 0.000 0.000 72 E HN 2.318 nan 8.360 nan 0.000 0.000 73 E N -1.154 119.027 120.200 -0.031 0.000 0.000 73 E HA 0.434 4.776 4.350 -0.014 0.000 0.000 73 E C -0.178 176.416 176.600 -0.010 0.000 0.000 73 E CA 0.147 56.563 56.400 0.027 0.000 0.000 73 E CB -0.669 29.116 29.700 0.141 0.000 0.000 73 E HN 1.222 nan 8.360 nan 0.000 0.000 74 C N 1.405 120.604 119.300 -0.168 0.000 2.492 74 C HA 0.361 4.813 4.460 -0.014 0.000 0.317 74 C C 1.735 176.495 174.990 -0.384 0.000 1.347 74 C CA 0.339 59.249 59.018 -0.179 0.000 1.759 74 C CB -1.802 25.857 27.740 -0.136 0.000 2.127 74 C HN 0.842 nan 8.230 nan 0.000 0.579 75 M N -2.199 117.018 119.600 -0.638 0.000 2.313 75 M HA 0.331 4.803 4.480 -0.014 0.000 0.273 75 M C -0.556 175.394 176.300 -0.583 0.000 1.049 75 M CA 0.270 54.951 55.300 -1.030 0.000 1.004 75 M CB 0.101 31.741 32.600 -1.600 0.000 1.461 75 M HN 0.221 nan 8.290 nan 0.000 0.514 76 Y N 0.229 120.482 120.300 -0.077 0.000 2.587 76 Y HA 0.367 4.909 4.550 -0.013 0.000 0.337 76 Y C 1.518 177.422 175.900 0.006 0.000 1.065 76 Y CA -0.956 57.140 58.100 -0.007 0.000 1.126 76 Y CB 1.197 39.644 38.460 -0.022 0.000 1.279 76 Y HN 0.034 nan 8.280 nan 0.000 0.489 77 S N -1.743 114.075 115.700 0.197 0.000 2.500 77 S HA -0.201 4.260 4.470 -0.014 0.000 0.239 77 S C 1.863 176.507 174.600 0.074 0.000 0.989 77 S CA 1.246 59.510 58.200 0.108 0.000 0.951 77 S CB -0.781 62.470 63.200 0.086 0.000 0.759 77 S HN 0.927 nan 8.310 nan 0.000 0.523 78 T N -0.295 114.309 114.554 0.084 0.000 2.881 78 T HA -0.116 4.226 4.350 -0.014 0.000 0.270 78 T C 1.027 175.741 174.700 0.024 0.000 1.068 78 T CA 0.782 62.905 62.100 0.039 0.000 1.131 78 T CB -1.077 67.805 68.868 0.023 0.000 0.871 78 T HN 0.490 nan 8.240 nan 0.000 0.479 79 C N 2.530 121.849 119.300 0.031 0.000 2.629 79 C HA 0.627 5.079 4.460 -0.014 0.000 0.410 79 C C 2.254 177.232 174.990 -0.019 0.000 1.339 79 C CA 0.309 59.326 59.018 -0.001 0.000 1.810 79 C CB -0.375 27.362 27.740 -0.005 0.000 2.549 79 C HN 0.769 nan 8.230 nan 0.000 0.589 80 Q N 3.015 122.789 119.800 -0.044 0.000 2.500 80 Q HA -0.092 4.239 4.340 -0.014 0.000 0.213 80 Q C 1.780 177.700 176.000 -0.133 0.000 0.974 80 Q CA 1.936 57.698 55.803 -0.069 0.000 0.918 80 Q CB -0.944 27.755 28.738 -0.066 0.000 0.980 80 Q HN 1.029 nan 8.270 nan 0.000 0.505 81 C N -0.550 118.676 119.300 -0.124 0.000 2.448 81 C HA 0.118 4.570 4.460 -0.014 0.000 0.280 81 C C 1.300 176.264 174.990 -0.042 0.000 1.398 81 C CA 0.263 59.191 59.018 -0.151 0.000 1.774 81 C CB -0.379 27.314 27.740 -0.078 0.000 1.888 81 C HN 0.658 nan 8.230 nan 0.000 0.519 82 L N 0.607 121.821 121.223 -0.014 0.000 2.928 82 L HA 0.216 4.548 4.340 -0.014 0.000 0.246 82 L C 1.145 177.984 176.870 -0.051 0.000 1.239 82 L CA 0.578 55.423 54.840 0.009 0.000 1.035 82 L CB -0.886 41.230 42.059 0.094 0.000 1.360 82 L HN 0.136 nan 8.230 nan 0.000 0.529 83 D N 0.600 120.953 120.400 -0.078 0.000 2.077 83 D HA -0.205 4.427 4.640 -0.014 0.000 0.193 83 D C 1.811 178.056 176.300 -0.093 0.000 0.989 83 D CA 1.355 55.322 54.000 -0.055 0.000 0.831 83 D CB 0.225 41.008 40.800 -0.028 0.000 0.979 83 D HN 0.298 nan 8.370 nan 0.000 0.449 84 E N -0.442 119.634 120.200 -0.206 0.000 2.267 84 E HA -0.099 4.243 4.350 -0.014 0.000 0.197 84 E C 0.653 177.203 176.600 -0.084 0.000 0.998 84 E CA 0.191 56.464 56.400 -0.211 0.000 0.830 84 E CB -0.104 29.361 29.700 -0.392 0.000 0.751 84 E HN 0.186 nan 8.360 nan 0.000 0.491 85 M N 0.989 120.538 119.600 -0.085 0.000 2.538 85 M HA 0.094 4.566 4.480 -0.014 0.000 0.327 85 M C -0.194 176.154 176.300 0.080 0.000 1.545 85 M CA -0.405 54.981 55.300 0.145 0.000 1.380 85 M CB 0.232 32.962 32.600 0.218 0.000 1.657 85 M HN -0.002 nan 8.290 nan 0.000 0.459 86 A N 6.910 129.777 122.820 0.079 0.000 2.455 86 A HA 0.400 4.711 4.320 -0.014 0.000 0.244 86 A C -2.013 175.599 177.584 0.048 0.000 1.099 86 A CA -0.890 51.178 52.037 0.051 0.000 0.786 86 A CB -0.727 18.302 19.000 0.048 0.000 1.051 86 A HN 0.671 nan 8.150 nan 0.000 0.508 95 P HA 1.148 5.560 4.420 -0.014 0.000 0.000 95 P C -1.451 nan 177.300 nan 0.000 0.000 95 P CA 0.846 63.947 63.100 0.001 0.000 0.000 95 P CB -0.202 nan 31.700 nan 0.000 0.000 96 Y N -3.004 nan 120.300 nan 0.000 0.000 96 Y HA 1.038 5.580 4.550 -0.014 0.000 0.000 96 Y C 0.077 nan 175.900 nan 0.000 0.000 96 Y CA 0.806 58.907 58.100 0.003 0.000 0.000 96 Y CB -0.075 nan 38.460 nan 0.000 0.000 96 Y HN 2.513 nan 8.280 nan 0.000 0.000 97 T N -1.252 nan 114.554 nan 0.000 0.000 97 T HA 1.012 5.353 4.350 -0.014 0.000 0.000 97 T C -0.345 nan 174.700 nan 0.000 0.000 97 T CA 0.383 62.501 62.100 0.029 0.000 0.000 97 T CB -0.092 nan 68.868 nan 0.000 0.000 97 T HN 2.940 nan 8.240 nan 0.000 0.000 98 R N 1.349 121.861 120.500 0.020 0.000 0.000 98 R HA 0.621 4.953 4.340 -0.014 0.000 0.000 98 R C -0.735 175.628 176.300 0.105 0.000 0.000 98 R CA -0.226 55.881 56.100 0.011 0.000 0.000 98 R CB -0.509 29.725 30.300 -0.109 0.000 0.000 98 R HN 0.874 nan 8.270 nan 0.000 0.000 99 K N 1.025 121.538 120.400 0.187 0.000 2.280 99 K HA 0.578 4.890 4.320 -0.014 0.000 0.234 99 K C -0.509 176.292 176.600 0.335 0.000 1.028 99 K CA -0.696 55.736 56.287 0.241 0.000 0.882 99 K CB 1.260 33.845 32.500 0.143 0.000 1.194 99 K HN 0.476 nan 8.250 nan 0.000 0.458 100 K N 0.448 120.979 120.400 0.218 0.000 2.185 100 K HA 0.252 4.564 4.320 -0.014 0.000 0.271 100 K C 0.718 177.399 176.600 0.136 0.000 1.013 100 K CA 0.046 56.384 56.287 0.085 0.000 0.943 100 K CB 1.027 33.584 32.500 0.095 0.000 0.998 100 K HN 0.725 nan 8.250 nan 0.000 0.468 101 R N 1.725 122.338 120.500 0.187 0.000 2.471 101 R HA 0.072 4.403 4.340 -0.014 0.000 0.326 101 R C 1.060 177.457 176.300 0.161 0.000 0.875 101 R CA 0.033 56.217 56.100 0.140 0.000 1.102 101 R CB -1.096 29.271 30.300 0.112 0.000 1.749 101 R HN 0.772 nan 8.270 nan 0.000 0.487 102 F N -0.505 119.398 119.950 -0.079 0.000 2.788 102 F HA 0.488 5.007 4.527 -0.014 0.000 0.300 102 F C 1.290 176.998 175.800 -0.154 0.000 1.229 102 F CA 0.408 58.375 58.000 -0.056 0.000 1.446 102 F CB 0.024 39.019 39.000 -0.008 0.000 1.118 102 F HN 0.461 nan 8.300 nan 0.000 0.579 103 A N -1.172 121.305 122.820 -0.570 0.000 2.952 103 A HA -0.233 4.079 4.320 -0.014 0.000 0.252 103 A C -0.462 176.351 177.584 -1.285 0.000 1.323 103 A CA 1.194 52.745 52.037 -0.811 0.000 0.957 103 A CB -2.774 15.806 19.000 -0.700 0.000 1.130 103 A HN 0.723 nan 8.150 nan 0.000 0.799 104 Y N -2.583 116.978 120.300 -1.233 0.000 2.597 104 Y HA 0.584 5.125 4.550 -0.015 0.000 0.340 104 Y C 0.232 175.581 175.900 -0.920 0.000 1.097 104 Y CA -1.050 56.465 58.100 -0.976 0.000 1.037 104 Y CB 1.070 39.136 38.460 -0.657 0.000 1.305 104 Y HN 0.221 nan 8.280 nan 0.000 0.463 105 Y N 0.559 120.778 120.300 -0.136 0.000 2.319 105 Y HA 0.125 4.666 4.550 -0.014 0.000 0.328 105 Y C 1.350 177.314 175.900 0.107 0.000 1.133 105 Y CA 0.288 58.365 58.100 -0.039 0.000 1.265 105 Y CB 1.369 39.826 38.460 -0.006 0.000 1.218 105 Y HN 0.713 nan 8.280 nan 0.000 0.508 106 S N 0.420 116.334 115.700 0.357 0.000 2.528 106 S HA -0.073 4.389 4.470 -0.014 0.000 0.219 106 S C 0.713 175.420 174.600 0.178 0.000 0.985 106 S CA 0.751 59.136 58.200 0.307 0.000 0.914 106 S CB 0.020 63.383 63.200 0.271 0.000 0.776 106 S HN 0.891 nan 8.310 nan 0.000 0.526 107 Q N -0.993 118.891 119.800 0.140 0.000 1.752 107 Q HA 0.284 4.615 4.340 -0.014 0.000 0.169 107 Q C 0.740 176.764 176.000 0.040 0.000 0.747 107 Q CA -0.003 55.849 55.803 0.081 0.000 0.814 107 Q CB -0.538 28.243 28.738 0.070 0.000 1.218 107 Q HN 0.338 nan 8.270 nan 0.000 0.384 108 G N 1.107 109.912 108.800 0.008 0.000 2.508 108 G HA2 0.445 4.397 3.960 -0.014 0.000 0.278 108 G HA3 0.445 4.397 3.960 -0.014 0.000 0.278 108 G C 0.750 175.640 174.900 -0.017 0.000 1.389 108 G CA -0.103 44.975 45.100 -0.036 0.000 1.050 108 G HN 0.291 nan 8.290 nan 0.000 0.522 109 A N -1.155 121.648 122.820 -0.029 0.000 2.216 109 A HA 0.064 4.376 4.320 -0.014 0.000 0.214 109 A C 1.741 179.328 177.584 0.005 0.000 1.160 109 A CA 1.142 53.175 52.037 -0.006 0.000 0.725 109 A CB -0.227 18.767 19.000 -0.011 0.000 0.784 109 A HN 0.536 nan 8.150 nan 0.000 0.472 110 K N 0.049 120.437 120.400 -0.021 0.000 2.437 110 K HA 0.127 4.439 4.320 -0.014 0.000 0.205 110 K C 0.336 177.016 176.600 0.133 0.000 1.026 110 K CA -0.280 56.024 56.287 0.029 0.000 1.153 110 K CB 0.356 32.799 32.500 -0.095 0.000 0.863 110 K HN 0.326 nan 8.250 nan 0.000 0.502 111 K N 0.872 121.336 120.400 0.106 0.000 2.485 111 K HA -0.049 4.262 4.320 -0.014 0.000 0.277 111 K C 0.800 177.489 176.600 0.149 0.000 0.990 111 K CA 1.163 57.540 56.287 0.151 0.000 0.994 111 K CB 0.260 32.823 32.500 0.105 0.000 0.906 111 K HN 0.412 nan 8.250 nan 0.000 0.488 112 G N 2.518 111.414 108.800 0.159 0.000 2.155 112 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.257 112 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.257 112 G C -0.392 174.583 174.900 0.126 0.000 0.983 112 G CA 0.274 45.416 45.100 0.069 0.000 0.676 112 G HN 0.440 nan 8.290 nan 0.000 0.528 113 L N -0.368 120.996 121.223 0.235 0.000 2.334 113 L HA 0.759 5.091 4.340 -0.014 0.000 0.272 113 L C 0.631 177.617 176.870 0.193 0.000 1.020 113 L CA -1.142 53.864 54.840 0.276 0.000 0.812 113 L CB 1.431 43.652 42.059 0.271 0.000 1.264 113 L HN 0.135 nan 8.230 nan 0.000 0.439 114 L N 3.182 124.436 121.223 0.053 0.000 2.578 114 L HA 0.044 4.376 4.340 -0.014 0.000 0.279 114 L C 0.681 177.229 176.870 -0.536 0.000 1.227 114 L CA 0.792 55.363 54.840 -0.448 0.000 0.900 114 L CB -0.176 41.363 42.059 -0.867 0.000 1.144 114 L HN 0.530 nan 8.230 nan 0.000 0.496 115 R N 2.724 122.699 120.500 -0.875 0.000 2.698 115 R HA -0.083 4.248 4.340 -0.014 0.000 0.266 115 R C 0.786 176.782 176.300 -0.507 0.000 1.026 115 R CA 0.491 55.906 56.100 -1.142 0.000 1.102 115 R CB 0.357 30.116 30.300 -0.901 0.000 0.978 115 R HN 0.824 nan 8.270 nan 0.000 0.436 116 D N 1.052 121.340 120.400 -0.186 0.000 2.224 116 D HA -0.135 4.496 4.640 -0.014 0.000 0.205 116 D C 1.974 178.231 176.300 -0.071 0.000 0.965 116 D CA 0.990 54.982 54.000 -0.014 0.000 0.852 116 D CB 0.221 41.099 40.800 0.130 0.000 0.947 116 D HN 0.473 nan 8.370 nan 0.000 0.494 117 R N 0.185 120.616 120.500 -0.115 0.000 2.105 117 R HA -0.135 4.197 4.340 -0.014 0.000 0.239 117 R C 1.684 177.913 176.300 -0.119 0.000 1.135 117 R CA 1.829 57.872 56.100 -0.096 0.000 0.967 117 R CB -0.226 30.012 30.300 -0.102 0.000 0.861 117 R HN 0.252 nan 8.270 nan 0.000 0.442 118 V N -0.544 119.243 119.914 -0.212 0.000 2.649 118 V HA -0.060 4.052 4.120 -0.014 0.000 0.248 118 V C 2.486 178.527 176.094 -0.088 0.000 1.054 118 V CA 0.796 62.969 62.300 -0.212 0.000 1.073 118 V CB -0.651 30.921 31.823 -0.418 0.000 0.699 118 V HN 0.147 nan 8.190 nan 0.000 0.463 119 L N 0.614 121.771 121.223 -0.110 0.000 1.943 119 L HA -0.219 4.112 4.340 -0.014 0.000 0.215 119 L C 3.356 180.301 176.870 0.124 0.000 1.074 119 L CA 2.668 57.550 54.840 0.070 0.000 0.759 119 L CB -1.154 40.916 42.059 0.018 0.000 0.888 119 L HN 0.435 nan 8.230 nan 0.000 0.433 120 Q N -0.525 119.303 119.800 0.047 0.000 2.248 120 Q HA -0.248 4.083 4.340 -0.014 0.000 0.208 120 Q C 2.198 178.209 176.000 0.018 0.000 0.984 120 Q CA 2.219 58.041 55.803 0.032 0.000 0.875 120 Q CB -1.068 27.681 28.738 0.018 0.000 0.910 120 Q HN 0.689 nan 8.270 nan 0.000 0.433 121 S N -1.971 113.736 115.700 0.011 0.000 2.524 121 S HA 0.135 4.597 4.470 -0.014 0.000 0.215 121 S C 0.982 175.578 174.600 -0.007 0.000 0.986 121 S CA 0.937 59.135 58.200 -0.004 0.000 0.911 121 S CB 0.239 63.429 63.200 -0.018 0.000 0.805 121 S HN 0.697 nan 8.310 nan 0.000 0.501 122 Q N 1.349 121.165 119.800 0.026 0.000 2.408 122 Q HA -0.239 4.092 4.340 -0.014 0.000 0.290 122 Q C -0.331 175.648 176.000 -0.034 0.000 1.221 122 Q CA 1.195 56.995 55.803 -0.006 0.000 0.895 122 Q CB -1.867 26.795 28.738 -0.126 0.000 1.241 122 Q HN 0.935 nan 8.270 nan 0.000 0.494 123 E N -0.574 119.614 120.200 -0.020 0.000 2.301 123 E HA 0.556 4.898 4.350 -0.014 0.000 0.275 123 E C -2.191 174.346 176.600 -0.106 0.000 1.030 123 E CA -2.122 54.245 56.400 -0.054 0.000 0.852 123 E CB 0.753 30.438 29.700 -0.026 0.000 1.060 123 E HN 0.021 nan 8.360 nan 0.000 0.401 124 P HA -0.045 nan 4.420 nan 0.000 0.264 124 P C -0.672 176.351 177.300 -0.461 0.000 1.179 124 P CA 0.396 63.302 63.100 -0.324 0.000 0.763 124 P CB 0.346 31.828 31.700 -0.363 0.000 0.806 125 I N 3.402 123.760 120.570 -0.354 0.000 2.312 125 I HA 0.115 4.277 4.170 -0.014 0.000 0.291 125 I C -0.053 175.880 176.117 -0.306 0.000 1.031 125 I CA -0.476 60.633 61.300 -0.319 0.000 1.293 125 I CB 0.089 37.951 38.000 -0.230 0.000 1.403 125 I HN 0.278 nan 8.210 nan 0.000 0.484 126 Y N 5.675 126.016 120.300 0.068 0.000 2.477 126 Y HA 0.311 4.853 4.550 -0.013 0.000 0.349 126 Y C 0.532 176.521 175.900 0.149 0.000 0.977 126 Y CA -0.280 57.912 58.100 0.153 0.000 1.214 126 Y CB 0.336 38.906 38.460 0.183 0.000 1.124 126 Y HN 0.528 nan 8.280 nan 0.000 0.521 127 E N 1.355 121.729 120.200 0.289 0.000 2.232 127 E HA 0.471 4.813 4.350 -0.014 0.000 0.264 127 E C -0.647 176.047 176.600 0.157 0.000 0.973 127 E CA -0.746 55.787 56.400 0.222 0.000 0.849 127 E CB 1.528 31.341 29.700 0.190 0.000 1.198 127 E HN 0.599 nan 8.360 nan 0.000 0.407 128 C N 1.288 120.614 119.300 0.043 0.000 2.480 128 C HA 0.428 4.880 4.460 -0.014 0.000 0.344 128 C C 0.346 175.256 174.990 -0.134 0.000 1.380 128 C CA -0.191 58.720 59.018 -0.179 0.000 2.386 128 C CB -0.184 27.471 27.740 -0.141 0.000 2.210 128 C HN 0.805 nan 8.230 nan 0.000 0.640 129 H N -1.335 117.763 119.070 0.047 0.000 3.619 129 H HA 0.224 4.771 4.556 -0.014 0.000 0.314 129 H C -1.205 174.139 175.328 0.026 0.000 1.587 129 H CA -0.536 55.537 56.048 0.042 0.000 1.172 129 H CB 0.088 29.883 29.762 0.055 0.000 1.730 129 H HN 0.379 nan 8.280 nan 0.000 0.780 130 Q N 0.502 120.479 119.800 0.295 0.000 2.247 130 Q HA 0.348 4.679 4.340 -0.014 0.000 0.234 130 Q C 0.849 176.967 176.000 0.197 0.000 0.899 130 Q CA 0.509 56.409 55.803 0.161 0.000 0.951 130 Q CB 0.257 29.048 28.738 0.089 0.000 1.057 130 Q HN 0.754 nan 8.270 nan 0.000 0.444 131 G N -1.329 107.691 108.800 0.366 0.000 3.651 131 G HA2 0.226 4.177 3.960 -0.014 0.000 0.267 131 G HA3 0.226 4.177 3.960 -0.014 0.000 0.267 131 G C -0.223 174.745 174.900 0.114 0.000 1.009 131 G CA -0.202 45.066 45.100 0.280 0.000 0.866 131 G HN 0.382 nan 8.290 nan 0.000 0.488 132 C N 0.257 119.563 119.300 0.010 0.000 2.529 132 C HA 0.757 5.209 4.460 -0.014 0.000 0.329 132 C C 1.139 176.112 174.990 -0.030 0.000 1.194 132 C CA -0.616 58.369 59.018 -0.055 0.000 1.779 132 C CB 1.433 29.080 27.740 -0.155 0.000 2.322 132 C HN 0.367 nan 8.230 nan 0.000 0.500 133 A N 0.605 123.407 122.820 -0.029 0.000 2.728 133 A HA 0.440 4.752 4.320 -0.014 0.000 0.258 133 A C 0.475 178.043 177.584 -0.025 0.000 1.454 133 A CA -0.030 51.995 52.037 -0.020 0.000 1.146 133 A CB -1.188 17.801 19.000 -0.017 0.000 0.985 133 A HN 1.143 nan 8.150 nan 0.000 0.603 134 C N -1.177 118.104 119.300 -0.032 0.000 2.994 134 C HA 0.937 5.389 4.460 -0.014 0.000 0.304 134 C C 0.184 175.160 174.990 -0.024 0.000 1.273 134 C CA -0.117 58.881 59.018 -0.033 0.000 1.537 134 C CB 1.215 28.925 27.740 -0.050 0.000 2.001 134 C HN 0.712 nan 8.230 nan 0.000 0.471 135 S N 0.847 116.535 115.700 -0.020 0.000 2.759 135 S HA 0.534 4.996 4.470 -0.014 0.000 0.310 135 S C 1.075 175.669 174.600 -0.009 0.000 1.123 135 S CA 0.269 58.463 58.200 -0.011 0.000 0.959 135 S CB 1.441 64.637 63.200 -0.006 0.000 1.172 135 S HN 1.529 nan 8.310 nan 0.000 0.539 136 K N 0.943 121.342 120.400 -0.001 0.000 2.127 136 K HA -0.311 4.000 4.320 -0.014 0.000 0.222 136 K C 1.110 177.706 176.600 -0.006 0.000 1.034 136 K CA 2.949 59.237 56.287 0.002 0.000 0.955 136 K CB -1.281 31.223 32.500 0.007 0.000 0.786 136 K HN 0.664 nan 8.250 nan 0.000 0.465 137 D N -0.108 120.287 120.400 -0.009 0.000 2.349 137 D HA -0.028 4.603 4.640 -0.014 0.000 0.224 137 D C -0.340 175.945 176.300 -0.024 0.000 1.029 137 D CA 0.219 54.211 54.000 -0.014 0.000 0.879 137 D CB -0.274 40.521 40.800 -0.008 0.000 0.906 137 D HN 0.499 nan 8.370 nan 0.000 0.528 138 C N 1.908 121.191 119.300 -0.029 0.000 2.067 138 C HA -0.042 4.410 4.460 -0.014 0.000 0.408 138 C C -0.804 174.165 174.990 -0.034 0.000 1.539 138 C CA -1.189 57.803 59.018 -0.045 0.000 1.434 138 C CB -0.059 27.654 27.740 -0.045 0.000 2.621 138 C HN 0.253 nan 8.230 nan 0.000 0.610 139 P HA -0.138 nan 4.420 nan 0.000 0.219 139 P C 0.741 178.188 177.300 0.245 0.000 1.145 139 P CA 1.537 64.666 63.100 0.049 0.000 0.813 139 P CB -0.089 31.546 31.700 -0.109 0.000 0.771 140 N N -1.410 117.397 118.700 0.178 0.000 2.458 140 N HA 0.136 4.867 4.740 -0.014 0.000 0.274 140 N C 0.433 176.047 175.510 0.173 0.000 1.242 140 N CA -0.043 53.225 53.050 0.365 0.000 0.904 140 N CB -0.544 38.139 38.487 0.326 0.000 1.206 140 N HN -0.094 nan 8.380 nan 0.000 0.510 141 R N -0.387 120.136 120.500 0.037 0.000 2.637 141 R HA 0.322 4.654 4.340 -0.014 0.000 0.446 141 R C 1.011 177.254 176.300 -0.096 0.000 1.024 141 R CA 0.053 56.152 56.100 -0.002 0.000 1.080 141 R CB -1.250 29.047 30.300 -0.004 0.000 1.421 141 R HN 0.093 nan 8.270 nan 0.000 0.593 142 V N -0.017 119.751 119.914 -0.243 0.000 2.214 142 V HA -0.255 3.857 4.120 -0.014 0.000 0.245 142 V C 2.425 178.290 176.094 -0.382 0.000 1.047 142 V CA 2.523 64.602 62.300 -0.368 0.000 0.998 142 V CB -0.365 31.007 31.823 -0.751 0.000 0.633 142 V HN 0.397 nan 8.190 nan 0.000 0.446 143 V N -0.166 119.462 119.914 -0.477 0.000 2.380 143 V HA -0.319 3.792 4.120 -0.014 0.000 0.251 143 V C 2.528 178.441 176.094 -0.302 0.000 1.063 143 V CA 2.261 64.092 62.300 -0.781 0.000 1.055 143 V CB -0.709 30.860 31.823 -0.423 0.000 0.657 143 V HN 0.641 nan 8.190 nan 0.000 0.455 144 E N 0.446 120.575 120.200 -0.117 0.000 2.049 144 E HA -0.283 4.059 4.350 -0.014 0.000 0.198 144 E C 2.412 179.025 176.600 0.022 0.000 1.007 144 E CA 1.728 58.126 56.400 -0.003 0.000 0.809 144 E CB -0.162 29.554 29.700 0.027 0.000 0.749 144 E HN 0.540 nan 8.360 nan 0.000 0.450 145 R N -0.091 120.408 120.500 -0.001 0.000 2.316 145 R HA -0.091 4.241 4.340 -0.014 0.000 0.232 145 R C 1.268 177.627 176.300 0.098 0.000 1.137 145 R CA 0.491 56.617 56.100 0.043 0.000 1.012 145 R CB -0.363 29.952 30.300 0.024 0.000 0.859 145 R HN 0.344 nan 8.270 nan 0.000 0.474 146 G N 1.119 110.011 108.800 0.154 0.000 2.725 146 G HA2 -0.340 3.611 3.960 -0.014 0.000 0.220 146 G HA3 -0.340 3.611 3.960 -0.014 0.000 0.220 146 G C -0.741 174.388 174.900 0.381 0.000 1.357 146 G CA -0.177 45.079 45.100 0.260 0.000 0.866 146 G HN 0.456 nan 8.290 nan 0.000 0.548 147 R N -0.746 119.844 120.500 0.151 0.000 2.537 147 R HA 0.496 4.827 4.340 -0.014 0.000 0.280 147 R C 1.095 177.398 176.300 0.005 0.000 1.058 147 R CA 0.952 57.026 56.100 -0.044 0.000 1.057 147 R CB 0.747 30.961 30.300 -0.144 0.000 0.973 147 R HN 1.053 nan 8.270 nan 0.000 0.438 148 T N 2.298 116.845 114.554 -0.013 0.000 3.040 148 T HA 0.120 4.461 4.350 -0.014 0.000 0.266 148 T C -0.458 174.233 174.700 -0.015 0.000 1.005 148 T CA -0.195 61.910 62.100 0.009 0.000 0.906 148 T CB 0.371 69.265 68.868 0.043 0.000 1.082 148 T HN 0.295 nan 8.240 nan 0.000 0.531 149 V N 3.878 123.764 119.914 -0.047 0.000 2.555 149 V HA 0.700 4.812 4.120 -0.014 0.000 0.302 149 V C -2.595 173.478 176.094 -0.035 0.000 1.038 149 V CA -2.534 59.744 62.300 -0.037 0.000 0.887 149 V CB 2.197 33.992 31.823 -0.046 0.000 0.991 149 V HN 0.188 nan 8.190 nan 0.000 0.434 150 P HA 0.324 nan 4.420 nan 0.000 0.280 150 P C -1.086 176.212 177.300 -0.004 0.000 1.244 150 P CA -0.074 63.017 63.100 -0.016 0.000 0.784 150 P CB 1.031 32.724 31.700 -0.012 0.000 0.913 151 L N 2.110 123.333 121.223 0.000 0.000 2.322 151 L HA 0.560 4.892 4.340 -0.014 0.000 0.269 151 L C 0.407 177.299 176.870 0.038 0.000 1.012 151 L CA -0.742 54.116 54.840 0.030 0.000 0.815 151 L CB 1.982 44.064 42.059 0.038 0.000 1.295 151 L HN 0.358 nan 8.230 nan 0.000 0.438 152 Q N 2.900 122.749 119.800 0.083 0.000 2.269 152 Q HA 0.411 4.743 4.340 -0.014 0.000 0.263 152 Q C -1.477 174.618 176.000 0.159 0.000 0.983 152 Q CA -0.492 55.370 55.803 0.097 0.000 0.777 152 Q CB 2.009 30.814 28.738 0.112 0.000 1.273 152 Q HN 0.568 nan 8.270 nan 0.000 0.440 153 I N 4.833 125.437 120.570 0.056 0.000 2.474 153 I HA 0.333 4.495 4.170 -0.014 0.000 0.287 153 I C -0.026 176.189 176.117 0.163 0.000 1.048 153 I CA -0.426 60.863 61.300 -0.019 0.000 1.383 153 I CB -0.102 37.701 38.000 -0.329 0.000 1.412 153 I HN 0.468 nan 8.210 nan 0.000 0.531 154 F N 3.517 123.561 119.950 0.156 0.000 2.599 154 F HA 0.670 5.199 4.527 0.003 0.000 0.311 154 F C -0.405 175.528 175.800 0.220 0.000 1.076 154 F CA -1.581 56.529 58.000 0.184 0.000 0.937 154 F CB 1.266 40.319 39.000 0.088 0.000 1.282 154 F HN 0.286 nan 8.300 nan 0.000 0.460 155 R N 2.482 123.112 120.500 0.216 0.000 2.235 155 R HA 0.349 4.681 4.340 -0.014 0.000 0.338 155 R C 0.251 176.540 176.300 -0.017 0.000 1.087 155 R CA 0.067 56.044 56.100 -0.206 0.000 0.948 155 R CB 0.253 30.213 30.300 -0.566 0.000 1.099 155 R HN 1.025 nan 8.270 nan 0.000 0.483 156 T N 0.437 114.946 114.554 -0.075 0.000 2.681 156 T HA 0.130 4.472 4.350 -0.014 0.000 0.333 156 T C 0.791 175.452 174.700 -0.066 0.000 1.049 156 T CA 0.021 62.154 62.100 0.055 0.000 1.002 156 T CB 0.766 69.654 68.868 0.034 0.000 1.161 156 T HN 0.617 nan 8.240 nan 0.000 0.519 157 K N -0.320 120.057 120.400 -0.038 0.000 2.367 157 K HA 0.103 4.415 4.320 -0.014 0.000 0.198 157 K C 1.798 178.350 176.600 -0.079 0.000 1.132 157 K CA 0.525 56.770 56.287 -0.070 0.000 0.941 157 K CB 0.206 32.681 32.500 -0.040 0.000 1.052 157 K HN 0.692 nan 8.250 nan 0.000 0.507 158 D N 0.915 121.281 120.400 -0.057 0.000 2.290 158 D HA -0.067 4.565 4.640 -0.014 0.000 0.224 158 D C 1.359 177.623 176.300 -0.060 0.000 0.967 158 D CA 0.736 54.703 54.000 -0.054 0.000 0.893 158 D CB -0.261 40.516 40.800 -0.039 0.000 1.037 158 D HN -0.062 nan 8.370 nan 0.000 0.477 159 R N 0.426 120.893 120.500 -0.056 0.000 2.391 159 R HA 0.406 4.738 4.340 -0.014 0.000 0.249 159 R C 0.990 177.261 176.300 -0.048 0.000 0.957 159 R CA 0.367 56.439 56.100 -0.045 0.000 1.093 159 R CB 0.483 30.762 30.300 -0.035 0.000 1.156 159 R HN 0.314 nan 8.270 nan 0.000 0.526 160 G N 0.778 109.509 108.800 -0.115 0.000 2.509 160 G HA2 -0.317 3.634 3.960 -0.014 0.000 0.259 160 G HA3 -0.317 3.634 3.960 -0.014 0.000 0.259 160 G C -0.623 174.119 174.900 -0.263 0.000 1.169 160 G CA -0.219 44.754 45.100 -0.211 0.000 0.953 160 G HN 0.313 nan 8.290 nan 0.000 0.563 161 W N 1.151 122.420 121.300 -0.052 0.000 2.184 161 W HA 0.536 5.186 4.660 -0.017 0.000 0.338 161 W C 0.876 177.293 176.519 -0.171 0.000 1.257 161 W CA 0.719 57.974 57.345 -0.151 0.000 1.243 161 W CB 1.132 30.506 29.460 -0.143 0.000 1.122 161 W HN 1.040 nan 8.180 nan 0.000 0.585 162 G N -0.259 108.454 108.800 -0.144 0.000 2.682 162 G HA2 0.642 4.594 3.960 -0.014 0.000 0.290 162 G HA3 0.642 4.594 3.960 -0.014 0.000 0.290 162 G C -2.093 172.559 174.900 -0.413 0.000 1.425 162 G CA -0.872 44.075 45.100 -0.255 0.000 0.807 162 G HN 0.326 nan 8.290 nan 0.000 0.482 163 V N 0.189 120.011 119.914 -0.153 0.000 2.680 163 V HA 0.785 4.896 4.120 -0.014 0.000 0.309 163 V C -0.213 176.054 176.094 0.288 0.000 1.052 163 V CA -0.790 61.532 62.300 0.037 0.000 0.908 163 V CB 1.692 33.605 31.823 0.151 0.000 1.001 163 V HN 1.123 nan 8.190 nan 0.000 0.431 164 K N 2.082 122.747 120.400 0.442 0.000 2.508 164 K HA 0.759 5.071 4.320 -0.014 0.000 0.260 164 K C -1.501 175.225 176.600 0.209 0.000 0.949 164 K CA -0.599 55.924 56.287 0.395 0.000 0.834 164 K CB 2.092 34.863 32.500 0.452 0.000 1.365 164 K HN 0.666 nan 8.250 nan 0.000 0.437 165 C N 3.466 122.840 119.300 0.123 0.000 2.322 165 C HA 0.535 4.987 4.460 -0.014 0.000 0.324 165 C C -1.615 173.399 174.990 0.040 0.000 1.284 165 C CA -2.066 56.994 59.018 0.070 0.000 1.606 165 C CB 0.826 28.596 27.740 0.049 0.000 2.251 165 C HN 0.812 nan 8.230 nan 0.000 0.502 166 P HA 0.095 nan 4.420 nan 0.000 0.258 166 P C -0.097 177.207 177.300 0.006 0.000 1.319 166 P CA 0.668 63.774 63.100 0.010 0.000 0.785 166 P CB 0.075 31.781 31.700 0.009 0.000 1.252 167 V N -0.021 119.900 119.914 0.011 0.000 3.098 167 V HA 0.162 4.274 4.120 -0.014 0.000 0.294 167 V C -0.569 175.534 176.094 0.015 0.000 1.351 167 V CA -1.033 61.273 62.300 0.010 0.000 0.999 167 V CB 2.390 34.218 31.823 0.007 0.000 1.104 167 V HN -0.033 nan 8.190 nan 0.000 0.438 168 N N 3.854 122.563 118.700 0.016 0.000 2.329 168 N HA 0.252 4.983 4.740 -0.014 0.000 0.237 168 N C -0.759 174.768 175.510 0.028 0.000 1.258 168 N CA 0.558 53.621 53.050 0.022 0.000 0.866 168 N CB 0.817 39.317 38.487 0.021 0.000 1.102 168 N HN 0.490 nan 8.380 nan 0.000 0.440 169 I N 1.589 122.181 120.570 0.037 0.000 2.517 169 I HA 0.099 4.261 4.170 -0.014 0.000 0.280 169 I C 0.050 176.203 176.117 0.061 0.000 1.061 169 I CA -0.769 60.558 61.300 0.045 0.000 1.091 169 I CB 1.210 39.236 38.000 0.042 0.000 1.205 169 I HN 0.247 nan 8.210 nan 0.000 0.459 170 K N 5.413 125.853 120.400 0.067 0.000 2.355 170 K HA 0.223 4.534 4.320 -0.014 0.000 0.270 170 K C 0.234 176.895 176.600 0.102 0.000 1.003 170 K CA -0.689 55.644 56.287 0.075 0.000 0.957 170 K CB 0.970 33.513 32.500 0.072 0.000 0.939 170 K HN 0.576 nan 8.250 nan 0.000 0.482 171 R N 0.284 120.844 120.500 0.100 0.000 2.585 171 R HA 0.029 4.361 4.340 -0.014 0.000 0.275 171 R C 0.668 177.058 176.300 0.150 0.000 1.018 171 R CA 1.257 57.430 56.100 0.122 0.000 1.072 171 R CB -0.122 30.238 30.300 0.101 0.000 0.953 171 R HN 0.945 nan 8.270 nan 0.000 0.419 172 G N 1.946 110.857 108.800 0.185 0.000 2.213 172 G HA2 -0.331 3.621 3.960 -0.014 0.000 0.236 172 G HA3 -0.331 3.621 3.960 -0.014 0.000 0.236 172 G C -0.004 175.124 174.900 0.381 0.000 0.991 172 G CA 0.306 45.516 45.100 0.183 0.000 0.629 172 G HN 0.813 nan 8.290 nan 0.000 0.517 173 Q N 0.050 120.049 119.800 0.332 0.000 2.421 173 Q HA 0.546 4.877 4.340 -0.014 0.000 0.255 173 Q C -0.246 175.918 176.000 0.272 0.000 1.013 173 Q CA -0.550 55.438 55.803 0.308 0.000 0.895 173 Q CB 0.251 29.081 28.738 0.153 0.000 1.271 173 Q HN 0.616 nan 8.270 nan 0.000 0.460 174 F N 4.906 124.777 119.950 -0.131 0.000 2.391 174 F HA 0.347 4.867 4.527 -0.012 0.000 0.359 174 F C -0.311 175.290 175.800 -0.331 0.000 1.122 174 F CA -0.694 56.871 58.000 -0.724 0.000 1.120 174 F CB 0.585 39.179 39.000 -0.676 0.000 1.142 174 F HN 0.479 nan 8.300 nan 0.000 0.483 175 V N 3.628 123.040 119.914 -0.837 0.000 2.284 175 V HA 0.069 4.181 4.120 -0.014 0.000 0.236 175 V C 0.192 175.714 176.094 -0.954 0.000 1.044 175 V CA 1.438 63.361 62.300 -0.627 0.000 1.019 175 V CB -0.343 31.294 31.823 -0.310 0.000 0.657 175 V HN 0.820 nan 8.190 nan 0.000 0.465 176 D N -2.279 117.550 120.400 -0.952 0.000 2.779 176 D HA 0.361 4.993 4.640 -0.014 0.000 0.331 176 D C -1.000 175.113 176.300 -0.312 0.000 1.331 176 D CA -0.712 52.873 54.000 -0.691 0.000 0.866 176 D CB 1.494 42.132 40.800 -0.269 0.000 1.409 176 D HN 0.270 nan 8.370 nan 0.000 0.486 177 R N 0.141 120.641 120.500 0.001 0.000 2.803 177 R HA 0.522 4.853 4.340 -0.014 0.000 0.276 177 R C -1.234 175.107 176.300 0.069 0.000 0.978 177 R CA -0.783 55.390 56.100 0.122 0.000 0.939 177 R CB 0.902 31.341 30.300 0.231 0.000 1.179 177 R HN 0.421 nan 8.270 nan 0.000 0.472 178 Y N 2.953 123.207 120.300 -0.077 0.000 2.480 178 Y HA 0.253 4.795 4.550 -0.015 0.000 0.341 178 Y C -0.568 175.305 175.900 -0.045 0.000 1.031 178 Y CA 0.136 58.195 58.100 -0.069 0.000 1.295 178 Y CB 0.507 38.873 38.460 -0.156 0.000 1.162 178 Y HN 0.483 nan 8.280 nan 0.000 0.523 179 L N 4.379 125.489 121.223 -0.189 0.000 2.491 179 L HA 0.890 5.222 4.340 -0.014 0.000 0.264 179 L C 0.652 177.448 176.870 -0.123 0.000 1.053 179 L CA -0.353 54.430 54.840 -0.096 0.000 0.858 179 L CB 1.406 43.410 42.059 -0.091 0.000 1.519 179 L HN 0.787 nan 8.230 nan 0.000 0.508 180 G N -0.363 108.399 108.800 -0.064 0.000 2.347 180 G HA2 -0.008 3.944 3.960 -0.014 0.000 0.224 180 G HA3 -0.008 3.944 3.960 -0.014 0.000 0.224 180 G C -1.742 173.155 174.900 -0.005 0.000 1.318 180 G CA -0.648 44.425 45.100 -0.045 0.000 1.016 180 G HN 0.460 nan 8.290 nan 0.000 0.469 181 E N 0.295 120.510 120.200 0.024 0.000 2.114 181 E HA 0.516 4.857 4.350 -0.014 0.000 0.266 181 E C -0.150 176.475 176.600 0.041 0.000 0.896 181 E CA -0.620 55.796 56.400 0.027 0.000 0.750 181 E CB 0.866 30.585 29.700 0.031 0.000 1.121 181 E HN 0.391 nan 8.360 nan 0.000 0.413 182 I N 6.431 127.018 120.570 0.027 0.000 2.618 182 I HA 0.116 4.278 4.170 -0.014 0.000 0.284 182 I C 0.531 176.665 176.117 0.029 0.000 1.146 182 I CA 0.374 61.688 61.300 0.023 0.000 1.425 182 I CB 0.036 38.034 38.000 -0.003 0.000 1.383 182 I HN 0.438 nan 8.210 nan 0.000 0.562 183 I N 1.491 122.083 120.570 0.037 0.000 3.354 183 I HA 0.844 5.006 4.170 -0.014 0.000 0.316 183 I C -0.052 176.090 176.117 0.043 0.000 1.182 183 I CA -0.930 60.393 61.300 0.039 0.000 0.942 183 I CB 1.738 39.764 38.000 0.042 0.000 1.299 183 I HN 0.507 nan 8.210 nan 0.000 0.473 184 T N -0.288 114.291 114.554 0.041 0.000 2.929 184 T HA 0.404 4.745 4.350 -0.014 0.000 0.284 184 T C 0.793 175.515 174.700 0.036 0.000 1.014 184 T CA -0.172 61.954 62.100 0.044 0.000 1.051 184 T CB 1.315 70.209 68.868 0.042 0.000 1.028 184 T HN 0.813 nan 8.240 nan 0.000 0.485 185 S N 0.861 116.584 115.700 0.038 0.000 2.407 185 S HA -0.146 4.316 4.470 -0.014 0.000 0.235 185 S C 2.118 176.729 174.600 0.019 0.000 1.036 185 S CA 2.829 61.046 58.200 0.028 0.000 1.013 185 S CB -0.506 62.713 63.200 0.030 0.000 0.820 185 S HN 0.951 nan 8.310 nan 0.000 0.476 186 E N 0.818 121.030 120.200 0.020 0.000 2.033 186 E HA -0.025 4.317 4.350 -0.014 0.000 0.189 186 E C 1.718 178.326 176.600 0.012 0.000 0.979 186 E CA 1.408 57.817 56.400 0.014 0.000 0.802 186 E CB -1.273 28.436 29.700 0.014 0.000 0.763 186 E HN 0.902 nan 8.360 nan 0.000 0.449 187 E N -0.003 120.207 120.200 0.016 0.000 2.209 187 E HA -0.040 4.302 4.350 -0.014 0.000 0.196 187 E C 2.084 178.695 176.600 0.018 0.000 0.993 187 E CA 1.241 57.651 56.400 0.017 0.000 0.819 187 E CB -0.214 29.498 29.700 0.019 0.000 0.745 187 E HN 0.488 nan 8.360 nan 0.000 0.477 188 A N 0.859 123.690 122.820 0.018 0.000 1.854 188 A HA -0.139 4.172 4.320 -0.014 0.000 0.214 188 A C 2.237 179.821 177.584 0.001 0.000 1.192 188 A CA 2.028 54.074 52.037 0.014 0.000 0.611 188 A CB -1.515 17.492 19.000 0.011 0.000 0.832 188 A HN 0.520 nan 8.150 nan 0.000 0.442 189 D N -0.313 120.085 120.400 -0.002 0.000 2.172 189 D HA -0.252 4.379 4.640 -0.014 0.000 0.196 189 D C 2.176 178.473 176.300 -0.006 0.000 0.999 189 D CA 1.815 55.809 54.000 -0.010 0.000 0.856 189 D CB -0.542 40.254 40.800 -0.005 0.000 0.934 189 D HN 0.585 nan 8.370 nan 0.000 0.453 190 R N -0.467 120.035 120.500 0.002 0.000 2.080 190 R HA -0.112 4.219 4.340 -0.014 0.000 0.236 190 R C 2.883 179.188 176.300 0.009 0.000 1.137 190 R CA 1.750 57.853 56.100 0.005 0.000 0.943 190 R CB -0.199 30.107 30.300 0.009 0.000 0.846 190 R HN 0.466 nan 8.270 nan 0.000 0.431 191 R N -0.352 120.158 120.500 0.017 0.000 2.073 191 R HA -0.027 4.304 4.340 -0.014 0.000 0.229 191 R C 2.713 179.020 176.300 0.011 0.000 1.120 191 R CA 1.327 57.445 56.100 0.030 0.000 0.967 191 R CB -0.673 29.662 30.300 0.058 0.000 0.862 191 R HN 0.195 nan 8.270 nan 0.000 0.436 192 R N 1.537 122.029 120.500 -0.013 0.000 2.133 192 R HA -0.147 4.184 4.340 -0.014 0.000 0.245 192 R C 2.343 178.619 176.300 -0.041 0.000 1.137 192 R CA 2.213 58.285 56.100 -0.048 0.000 0.947 192 R CB -1.691 28.569 30.300 -0.068 0.000 0.865 192 R HN 0.464 nan 8.270 nan 0.000 0.437 193 A N -0.508 122.296 122.820 -0.027 0.000 1.874 193 A HA 0.218 4.530 4.320 -0.014 0.000 0.214 193 A C 2.563 180.142 177.584 -0.008 0.000 1.189 193 A CA 1.880 53.904 52.037 -0.021 0.000 0.615 193 A CB -0.892 18.098 19.000 -0.018 0.000 0.830 193 A HN 0.825 nan 8.150 nan 0.000 0.443 194 E N -0.308 119.892 120.200 0.001 0.000 2.187 194 E HA -0.171 4.171 4.350 -0.014 0.000 0.199 194 E C 2.174 178.785 176.600 0.018 0.000 1.004 194 E CA 2.653 59.060 56.400 0.011 0.000 0.813 194 E CB -1.295 28.415 29.700 0.017 0.000 0.736 194 E HN 0.900 nan 8.360 nan 0.000 0.468 195 S N -0.493 115.218 115.700 0.019 0.000 2.357 195 S HA 0.283 4.745 4.470 -0.014 0.000 0.209 195 S C 2.740 177.342 174.600 0.004 0.000 1.023 195 S CA 2.097 60.313 58.200 0.026 0.000 0.933 195 S CB -1.059 62.163 63.200 0.038 0.000 0.897 195 S HN 0.857 nan 8.310 nan 0.000 0.529 196 T N 1.011 115.552 114.554 -0.021 0.000 2.882 196 T HA 0.165 4.506 4.350 -0.014 0.000 0.268 196 T C 1.847 176.533 174.700 -0.023 0.000 1.104 196 T CA 2.976 65.054 62.100 -0.038 0.000 1.118 196 T CB -1.305 67.524 68.868 -0.065 0.000 0.831 196 T HN 0.858 nan 8.240 nan 0.000 0.529 197 I N 0.329 120.892 120.570 -0.012 0.000 2.490 197 I HA 0.719 4.880 4.170 -0.014 0.000 0.234 197 I C 2.881 178.999 176.117 0.000 0.000 1.066 197 I CA 1.336 62.632 61.300 -0.007 0.000 1.405 197 I CB -1.358 nan 38.000 nan 0.000 1.191 197 I HN 0.487 nan 8.210 nan 0.000 0.433 198 A N -0.400 122.424 122.820 0.007 0.000 2.238 198 A HA 0.579 4.891 4.320 -0.014 0.000 0.208 198 A C 1.770 179.366 177.584 0.019 0.000 1.177 198 A CA 1.903 53.947 52.037 0.012 0.000 0.804 198 A CB -0.698 18.311 19.000 0.015 0.000 0.823 198 A HN 1.357 nan 8.150 nan 0.000 0.482 199 R N -0.724 119.789 120.500 0.021 0.000 2.917 199 R HA 0.500 4.832 4.340 -0.014 0.000 0.092 199 R C -0.243 176.075 176.300 0.030 0.000 0.538 199 R CA -0.113 56.005 56.100 0.030 0.000 0.340 199 R CB -0.023 30.304 30.300 0.045 0.000 0.324 199 R HN 0.241 nan 8.270 nan 0.000 0.318 200 R N 1.575 122.102 120.500 0.045 0.000 2.537 200 R HA 0.322 4.654 4.340 -0.014 0.000 0.280 200 R C 1.167 177.481 176.300 0.023 0.000 1.058 200 R CA 0.761 56.890 56.100 0.048 0.000 1.057 200 R CB 1.086 31.434 30.300 0.081 0.000 0.973 200 R HN 0.819 nan 8.270 nan 0.000 0.438 201 K N 1.739 122.143 120.400 0.006 0.000 2.242 201 K HA -0.017 4.295 4.320 -0.014 0.000 0.200 201 K C 0.409 176.968 176.600 -0.068 0.000 1.050 201 K CA 0.512 56.782 56.287 -0.029 0.000 0.981 201 K CB -0.277 32.213 32.500 -0.018 0.000 0.795 201 K HN 0.596 nan 8.250 nan 0.000 0.477 202 D N 1.689 122.053 120.400 -0.060 0.000 3.941 202 D HA -0.043 4.589 4.640 -0.014 0.000 0.225 202 D C -0.519 175.520 176.300 -0.436 0.000 1.298 202 D CA 0.518 54.388 54.000 -0.217 0.000 0.835 202 D CB -0.090 40.653 40.800 -0.094 0.000 1.205 202 D HN 0.121 nan 8.370 nan 0.000 0.644 203 V N 3.629 123.289 119.914 -0.423 0.000 2.546 203 V HA 0.077 4.189 4.120 -0.014 0.000 0.284 203 V C 0.325 176.102 176.094 -0.527 0.000 1.050 203 V CA -0.158 61.878 62.300 -0.439 0.000 0.981 203 V CB 0.946 32.374 31.823 -0.658 0.000 0.990 203 V HN 0.476 nan 8.190 nan 0.000 0.474 204 Y N 4.095 124.359 120.300 -0.059 0.000 2.738 204 Y HA 0.462 5.003 4.550 -0.015 0.000 0.249 204 Y C -0.236 175.697 175.900 0.054 0.000 1.153 204 Y CA -0.524 57.595 58.100 0.032 0.000 1.165 204 Y CB 0.612 39.071 38.460 -0.002 0.000 1.235 204 Y HN 0.362 nan 8.280 nan 0.000 0.559 205 L N 0.780 122.022 121.223 0.031 0.000 2.272 205 L HA 0.349 4.681 4.340 -0.014 0.000 0.289 205 L C -0.758 176.088 176.870 -0.040 0.000 1.032 205 L CA -0.090 54.771 54.840 0.035 0.000 0.810 205 L CB 0.785 42.825 42.059 -0.032 0.000 1.205 205 L HN 0.106 nan 8.230 nan 0.000 0.422 206 F N 2.097 122.030 119.950 -0.028 0.000 2.436 206 F HA 0.700 5.218 4.527 -0.015 0.000 0.340 206 F C 0.360 176.130 175.800 -0.052 0.000 1.113 206 F CA -0.775 57.152 58.000 -0.121 0.000 1.022 206 F CB 1.407 40.198 39.000 -0.349 0.000 1.128 206 F HN 0.503 nan 8.300 nan 0.000 0.466 207 A N 6.508 129.535 122.820 0.345 0.000 2.260 207 A HA 0.520 4.832 4.320 -0.014 0.000 0.308 207 A C -0.729 176.967 177.584 0.186 0.000 1.254 207 A CA -0.636 51.521 52.037 0.199 0.000 0.874 207 A CB 0.263 19.346 19.000 0.139 0.000 1.153 207 A HN 0.843 nan 8.150 nan 0.000 0.527 208 L N 3.229 124.505 121.223 0.087 0.000 2.384 208 L HA 0.192 4.523 4.340 -0.014 0.000 0.258 208 L C -0.259 176.792 176.870 0.302 0.000 1.266 208 L CA -0.211 54.664 54.840 0.058 0.000 1.162 208 L CB -0.378 41.569 42.059 -0.186 0.000 1.375 208 L HN 0.815 nan 8.230 nan 0.000 0.420 209 D N -1.383 119.183 120.400 0.277 0.000 2.623 209 D HA 0.014 4.645 4.640 -0.014 0.000 0.252 209 D C 1.269 177.556 176.300 -0.021 0.000 1.294 209 D CA -0.423 53.665 54.000 0.148 0.000 0.824 209 D CB 0.427 41.291 40.800 0.106 0.000 1.070 209 D HN -0.039 nan 8.370 nan 0.000 0.487 210 K N 0.217 120.462 120.400 -0.258 0.000 2.280 210 K HA 0.064 4.376 4.320 -0.014 0.000 0.202 210 K C -0.553 175.605 176.600 -0.736 0.000 1.047 210 K CA 0.666 56.545 56.287 -0.681 0.000 0.942 210 K CB -0.238 31.501 32.500 -1.269 0.000 0.739 210 K HN 0.230 nan 8.250 nan 0.000 0.457 211 F N 0.298 120.217 119.950 -0.052 0.000 2.366 211 F HA 0.429 4.948 4.527 -0.014 0.000 0.366 211 F C -0.040 175.774 175.800 0.024 0.000 1.096 211 F CA -0.757 57.234 58.000 -0.014 0.000 1.060 211 F CB 1.690 40.685 39.000 -0.008 0.000 1.282 211 F HN -0.285 nan 8.300 nan 0.000 0.450 212 S N 0.975 116.760 115.700 0.143 0.000 0.000 212 S HA 0.945 5.407 4.470 -0.014 0.000 0.000 212 S C -0.679 173.967 174.600 0.077 0.000 0.000 212 S CA -0.177 58.089 58.200 0.110 0.000 0.000 212 S CB 2.033 65.284 63.200 0.084 0.000 0.000 212 S HN 0.745 nan 8.310 nan 0.000 0.000 213 D N -1.296 nan 120.400 nan 0.000 0.000 213 D HA 0.807 5.439 4.640 -0.014 0.000 0.000 213 D C -2.214 nan 176.300 nan 0.000 0.000 213 D CA 0.026 54.053 54.000 0.047 0.000 0.000 213 D CB -0.030 nan 40.800 nan 0.000 0.000 213 D HN 1.162 nan 8.370 nan 0.000 0.000 214 P HA 1.090 5.502 4.420 -0.014 0.000 0.000 214 P C -1.469 nan 177.300 nan 0.000 0.000 214 P CA 1.415 64.532 63.100 0.029 0.000 0.000 214 P CB 0.467 nan 31.700 nan 0.000 0.000 215 D N -2.780 nan 120.400 nan 0.000 0.000 215 D HA 1.005 5.636 4.640 -0.014 0.000 0.000 215 D C -0.111 nan 176.300 nan 0.000 0.000 215 D CA 1.199 55.196 54.000 -0.005 0.000 0.000 215 D CB 0.040 nan 40.800 nan 0.000 0.000 215 D HN 2.229 nan 8.370 nan 0.000 0.000 216 S N -2.565 nan 115.700 nan 0.000 0.000 216 S HA 1.182 5.643 4.470 -0.014 0.000 0.000 216 S C -0.356 nan 174.600 nan 0.000 0.000 216 S CA 0.523 58.726 58.200 0.005 0.000 0.000 216 S CB -0.395 nan 63.200 nan 0.000 0.000 216 S HN 2.658 nan 8.310 nan 0.000 0.000 217 L N -2.200 nan 121.223 nan 0.000 0.000 217 L HA 1.103 5.435 4.340 -0.014 0.000 0.000 217 L C -0.290 nan 176.870 nan 0.000 0.000 217 L CA 0.802 55.638 54.840 -0.007 0.000 0.000 217 L CB -0.145 nan 42.059 nan 0.000 0.000 217 L HN 2.735 nan 8.230 nan 0.000 0.000 218 D N -2.334 nan 120.400 nan 0.000 0.000 218 D HA 1.170 5.802 4.640 -0.014 0.000 0.000 218 D C -0.965 nan 176.300 nan 0.000 0.000 218 D CA 0.828 54.818 54.000 -0.016 0.000 0.000 218 D CB 0.369 nan 40.800 nan 0.000 0.000 218 D HN 3.021 nan 8.370 nan 0.000 0.000 219 P HA 1.177 5.588 4.420 -0.014 0.000 0.000 219 P C -1.690 nan 177.300 nan 0.000 0.000 219 P CA 0.765 63.838 63.100 -0.044 0.000 0.000 219 P CB -0.131 nan 31.700 nan 0.000 0.000 220 L N -2.880 nan 121.223 nan 0.000 0.000 220 L HA 1.210 5.542 4.340 -0.014 0.000 0.000 220 L C -0.111 nan 176.870 nan 0.000 0.000 220 L CA 0.422 55.240 54.840 -0.036 0.000 0.000 220 L CB -0.198 nan 42.059 nan 0.000 0.000 220 L HN 2.777 nan 8.230 nan 0.000 0.000 221 L N -2.514 nan 121.223 nan 0.000 0.000 221 L HA 1.280 5.612 4.340 -0.014 0.000 0.000 221 L C 0.003 nan 176.870 nan 0.000 0.000 221 L CA -0.118 54.714 54.840 -0.013 0.000 0.000 221 L CB 0.087 nan 42.059 nan 0.000 0.000 221 L HN 3.157 nan 8.230 nan 0.000 0.000 222 A N -1.710 nan 122.820 nan 0.000 0.000 222 A HA 1.202 5.514 4.320 -0.014 0.000 0.000 222 A C 0.079 nan 177.584 nan 0.000 0.000 222 A CA 0.276 52.307 52.037 -0.009 0.000 0.000 222 A CB 0.429 nan 19.000 nan 0.000 0.000 222 A HN 3.194 nan 8.150 nan 0.000 0.000 226 L N -0.588 120.688 121.223 0.088 0.000 2.517 226 L HA 0.298 4.630 4.340 -0.014 0.000 0.294 226 L C -0.245 176.663 176.870 0.063 0.000 1.264 226 L CA 0.517 55.399 54.840 0.071 0.000 0.839 226 L CB 0.654 42.758 42.059 0.074 0.000 1.098 226 L HN 0.065 nan 8.230 nan 0.000 0.525 227 E N 1.134 121.367 120.200 0.055 0.000 2.431 227 E HA 0.672 5.014 4.350 -0.014 0.000 0.268 227 E C -1.366 175.274 176.600 0.067 0.000 0.953 227 E CA -1.037 55.401 56.400 0.065 0.000 0.810 227 E CB 2.337 32.080 29.700 0.072 0.000 1.369 227 E HN 0.480 nan 8.360 nan 0.000 0.440 228 V N 1.297 121.276 119.914 0.109 0.000 2.448 228 V HA 0.307 4.418 4.120 -0.014 0.000 0.295 228 V C -0.988 175.230 176.094 0.206 0.000 1.025 228 V CA -0.634 61.750 62.300 0.140 0.000 0.859 228 V CB 1.618 33.544 31.823 0.172 0.000 0.988 228 V HN 0.622 nan 8.190 nan 0.000 0.431 229 D N 3.795 124.292 120.400 0.163 0.000 2.492 229 D HA 0.442 5.074 4.640 -0.014 0.000 0.248 229 D C 0.176 176.547 176.300 0.117 0.000 1.101 229 D CA -0.338 53.763 54.000 0.168 0.000 0.840 229 D CB 2.366 43.243 40.800 0.128 0.000 1.209 229 D HN 0.680 nan 8.370 nan 0.000 0.524 230 G N 3.178 112.038 108.800 0.100 0.000 4.547 230 G HA2 0.059 4.010 3.960 -0.014 0.000 0.301 230 G HA3 0.059 4.010 3.960 -0.014 0.000 0.301 230 G C 0.710 175.439 174.900 -0.285 0.000 1.240 230 G CA -0.295 44.753 45.100 -0.086 0.000 0.970 230 G HN 0.581 nan 8.290 nan 0.000 0.574 231 E N -0.253 119.726 120.200 -0.368 0.000 2.046 231 E HA -0.073 4.268 4.350 -0.014 0.000 0.190 231 E C 0.767 176.921 176.600 -0.743 0.000 0.982 231 E CA 0.960 56.848 56.400 -0.853 0.000 0.800 231 E CB 0.118 29.270 29.700 -0.912 0.000 0.756 231 E HN 0.595 nan 8.360 nan 0.000 0.449 232 Y N -0.255 119.952 120.300 -0.154 0.000 2.485 232 Y HA 0.256 4.798 4.550 -0.013 0.000 0.260 232 Y C -0.022 175.658 175.900 -0.366 0.000 1.173 232 Y CA -0.663 57.337 58.100 -0.167 0.000 1.252 232 Y CB 0.516 38.908 38.460 -0.113 0.000 1.123 232 Y HN 0.010 nan 8.280 nan 0.000 0.524 233 M N -0.796 118.619 119.600 -0.307 0.000 2.346 233 M HA 0.684 5.156 4.480 -0.014 0.000 0.287 233 M C -0.730 175.349 176.300 -0.368 0.000 1.100 233 M CA -1.494 53.522 55.300 -0.473 0.000 0.950 233 M CB 1.476 33.931 32.600 -0.241 0.000 1.815 233 M HN -0.135 nan 8.290 nan 0.000 0.497 234 S N 0.623 116.067 115.700 -0.426 0.000 2.627 234 S HA 0.879 5.341 4.470 -0.014 0.000 0.270 234 S C -0.997 173.515 174.600 -0.147 0.000 1.147 234 S CA 0.025 58.073 58.200 -0.253 0.000 0.944 234 S CB 0.579 63.602 63.200 -0.294 0.000 1.201 234 S HN 1.769 nan 8.310 nan 0.000 0.479 235 G N 0.494 109.218 108.800 -0.126 0.000 2.820 235 G HA2 0.617 4.569 3.960 -0.014 0.000 0.291 235 G HA3 0.617 4.569 3.960 -0.014 0.000 0.291 235 G C -2.364 172.602 174.900 0.111 0.000 1.323 235 G CA -1.336 43.798 45.100 0.057 0.000 1.055 235 G HN 0.466 nan 8.290 nan 0.000 0.520 236 P HA -0.130 nan 4.420 nan 0.000 0.216 236 P C 2.170 179.615 177.300 0.242 0.000 1.153 236 P CA 2.508 65.825 63.100 0.363 0.000 0.858 236 P CB -0.111 31.739 31.700 0.249 0.000 0.789 237 T N -2.469 112.147 114.554 0.103 0.000 3.026 237 T HA -0.200 4.142 4.350 -0.014 0.000 0.271 237 T C 1.767 176.533 174.700 0.109 0.000 1.149 237 T CA 0.701 62.879 62.100 0.131 0.000 1.088 237 T CB -0.786 68.138 68.868 0.095 0.000 0.857 237 T HN 0.112 nan 8.240 nan 0.000 0.551 238 R N 0.386 120.785 120.500 -0.169 0.000 2.237 238 R HA 0.035 4.367 4.340 -0.014 0.000 0.219 238 R C 0.682 176.821 176.300 -0.268 0.000 1.080 238 R CA 0.808 56.688 56.100 -0.366 0.000 0.995 238 R CB -0.326 29.540 30.300 -0.723 0.000 0.875 238 R HN 0.559 nan 8.270 nan 0.000 0.462 239 F N 0.729 120.735 119.950 0.093 0.000 2.664 239 F HA 0.312 4.832 4.527 -0.013 0.000 0.303 239 F C 0.474 176.379 175.800 0.176 0.000 1.092 239 F CA -0.629 57.439 58.000 0.112 0.000 1.305 239 F CB 0.393 39.390 39.000 -0.006 0.000 1.054 239 F HN -0.206 nan 8.300 nan 0.000 0.565 240 I N 1.478 122.291 120.570 0.405 0.000 2.556 240 I HA 0.014 4.176 4.170 -0.014 0.000 0.284 240 I C 0.114 176.426 176.117 0.326 0.000 1.114 240 I CA 0.073 61.605 61.300 0.387 0.000 1.418 240 I CB -0.096 38.240 38.000 0.559 0.000 1.394 240 I HN 0.104 nan 8.210 nan 0.000 0.552 241 N N 3.963 122.773 118.700 0.183 0.000 2.515 241 N HA 0.134 4.866 4.740 -0.014 0.000 0.279 241 N C -0.219 175.199 175.510 -0.154 0.000 1.164 241 N CA -0.407 52.684 53.050 0.068 0.000 0.982 241 N CB 0.922 39.416 38.487 0.012 0.000 1.170 241 N HN 0.581 nan 8.380 nan 0.000 0.474 242 H N -0.395 118.297 119.070 -0.631 0.000 2.690 242 H HA 0.268 4.816 4.556 -0.013 0.000 0.365 242 H C -0.249 174.739 175.328 -0.566 0.000 1.142 242 H CA 0.387 55.772 56.048 -1.105 0.000 1.417 242 H CB 0.682 29.222 29.762 -2.036 0.000 1.446 242 H HN 0.402 nan 8.280 nan 0.000 0.599 243 S N 1.967 116.970 115.700 -1.162 0.000 2.638 243 S HA 0.309 4.771 4.470 -0.014 0.000 0.274 243 S C -0.189 173.964 174.600 -0.745 0.000 1.157 243 S CA -0.600 57.232 58.200 -0.613 0.000 0.826 243 S CB 1.016 64.030 63.200 -0.310 0.000 1.139 243 S HN 0.809 nan 8.310 nan 0.000 0.474 244 C N 0.936 120.060 119.300 -0.294 0.000 3.228 244 C HA 0.546 4.997 4.460 -0.014 0.000 0.290 244 C C 1.229 176.150 174.990 -0.116 0.000 1.301 244 C CA 0.458 59.378 59.018 -0.165 0.000 1.703 244 C CB -0.913 26.798 27.740 -0.049 0.000 2.141 244 C HN 0.939 nan 8.230 nan 0.000 0.656 245 D N 1.408 121.740 120.400 -0.114 0.000 2.879 245 D HA 0.346 4.977 4.640 -0.014 0.000 0.351 245 D C -2.393 173.876 176.300 -0.053 0.000 1.239 245 D CA -0.659 53.305 54.000 -0.061 0.000 0.771 245 D CB -0.093 40.684 40.800 -0.038 0.000 1.176 245 D HN 0.234 nan 8.370 nan 0.000 0.496 246 P HA 0.070 nan 4.420 nan 0.000 0.270 246 P C 0.026 177.349 177.300 0.039 0.000 1.216 246 P CA 0.241 63.329 63.100 -0.020 0.000 0.788 246 P CB 0.740 32.443 31.700 0.004 0.000 0.883 247 N N -0.483 118.264 118.700 0.078 0.000 2.197 247 N HA 0.208 4.939 4.740 -0.014 0.000 0.228 247 N C 0.125 175.718 175.510 0.138 0.000 1.212 247 N CA 0.044 53.150 53.050 0.095 0.000 0.883 247 N CB 0.285 38.823 38.487 0.085 0.000 1.107 247 N HN 0.327 nan 8.380 nan 0.000 0.519 248 M N -0.062 119.641 119.600 0.172 0.000 2.578 248 M HA 0.704 5.175 4.480 -0.014 0.000 0.276 248 M C -1.790 174.655 176.300 0.243 0.000 1.245 248 M CA -0.733 54.700 55.300 0.222 0.000 0.871 248 M CB 2.827 35.564 32.600 0.228 0.000 1.722 248 M HN 0.071 nan 8.290 nan 0.000 0.473 249 A N 1.515 124.497 122.820 0.270 0.000 2.587 249 A HA 0.899 5.211 4.320 -0.014 0.000 0.293 249 A C -1.999 175.683 177.584 0.164 0.000 1.087 249 A CA -0.625 51.508 52.037 0.161 0.000 0.692 249 A CB 1.811 20.838 19.000 0.044 0.000 1.291 249 A HN 0.835 nan 8.150 nan 0.000 0.407 250 I N 0.645 121.162 120.570 -0.088 0.000 2.412 250 I HA 0.774 4.936 4.170 -0.014 0.000 0.296 250 I C -1.589 174.398 176.117 -0.217 0.000 0.987 250 I CA -0.530 60.746 61.300 -0.039 0.000 1.180 250 I CB 0.853 38.733 38.000 -0.200 0.000 1.340 250 I HN 0.486 nan 8.210 nan 0.000 0.455 251 F N 5.480 125.459 119.950 0.048 0.000 2.603 251 F HA 0.744 5.262 4.527 -0.015 0.000 0.317 251 F C 0.188 175.989 175.800 0.001 0.000 1.066 251 F CA -0.931 57.072 58.000 0.005 0.000 0.941 251 F CB 1.525 40.534 39.000 0.015 0.000 1.291 251 F HN 0.421 nan 8.300 nan 0.000 0.472 252 A N 2.175 125.054 122.820 0.098 0.000 2.301 252 A HA 0.667 4.979 4.320 -0.014 0.000 0.298 252 A C -0.310 177.317 177.584 0.072 0.000 1.185 252 A CA -0.596 51.489 52.037 0.079 0.000 0.830 252 A CB 0.561 19.332 19.000 -0.380 0.000 1.112 252 A HN 0.663 nan 8.150 nan 0.000 0.508 253 R N 3.260 123.854 120.500 0.156 0.000 2.310 253 R HA 0.538 4.870 4.340 -0.014 0.000 0.324 253 R C -1.700 174.695 176.300 0.159 0.000 0.955 253 R CA -0.146 56.020 56.100 0.109 0.000 0.830 253 R CB 0.960 31.329 30.300 0.115 0.000 1.154 253 R HN 0.462 nan 8.270 nan 0.000 0.458 254 V N 3.564 123.565 119.914 0.145 0.000 2.732 254 V HA 0.656 4.768 4.120 -0.014 0.000 0.310 254 V C 0.851 177.160 176.094 0.357 0.000 1.053 254 V CA -0.251 62.204 62.300 0.259 0.000 0.957 254 V CB 1.742 33.740 31.823 0.293 0.000 1.018 254 V HN 0.957 nan 8.190 nan 0.000 0.452 255 G N 0.704 109.718 108.800 0.357 0.000 2.844 255 G HA2 0.332 4.283 3.960 -0.014 0.000 0.204 255 G HA3 0.332 4.283 3.960 -0.014 0.000 0.204 255 G C 1.005 176.114 174.900 0.348 0.000 1.815 255 G CA 1.039 46.423 45.100 0.474 0.000 0.739 255 G HN 0.704 nan 8.290 nan 0.000 0.807 256 D N -0.928 119.335 120.400 -0.228 0.000 2.345 256 D HA -0.325 4.307 4.640 -0.014 0.000 0.190 256 D C 1.418 177.826 176.300 0.180 0.000 1.024 256 D CA 2.494 56.322 54.000 -0.285 0.000 0.893 256 D CB -0.793 39.905 40.800 -0.171 0.000 0.907 256 D HN 0.815 nan 8.370 nan 0.000 0.452 257 H N -3.560 115.547 119.070 0.062 0.000 3.434 257 H HA -0.111 4.436 4.556 -0.014 0.000 0.191 257 H C 1.477 176.813 175.328 0.014 0.000 1.037 257 H CA 0.581 56.665 56.048 0.060 0.000 1.187 257 H CB -1.300 28.496 29.762 0.057 0.000 1.080 257 H HN 0.794 nan 8.280 nan 0.000 0.338 258 A N -0.135 122.759 122.820 0.123 0.000 2.140 258 A HA 0.145 4.457 4.320 -0.014 0.000 0.199 258 A C 0.563 178.229 177.584 0.137 0.000 1.416 258 A CA 0.150 52.230 52.037 0.070 0.000 1.018 258 A CB 0.592 19.629 19.000 0.062 0.000 1.117 258 A HN 0.130 nan 8.150 nan 0.000 0.480 259 D N 0.990 121.476 120.400 0.143 0.000 2.741 259 D HA 0.176 4.808 4.640 -0.014 0.000 0.233 259 D C 0.897 177.291 176.300 0.157 0.000 1.160 259 D CA 0.244 54.343 54.000 0.164 0.000 1.003 259 D CB 0.428 41.272 40.800 0.074 0.000 1.064 259 D HN 0.645 nan 8.370 nan 0.000 0.503 260 K N 0.547 121.079 120.400 0.219 0.000 2.521 260 K HA -0.022 4.290 4.320 -0.014 0.000 0.213 260 K C 0.887 177.656 176.600 0.282 0.000 1.223 260 K CA -0.154 56.226 56.287 0.155 0.000 1.013 260 K CB 0.129 32.537 32.500 -0.153 0.000 1.017 260 K HN 0.155 nan 8.250 nan 0.000 0.591 261 H N 1.620 120.772 119.070 0.137 0.000 2.535 261 H HA 0.130 4.678 4.556 -0.014 0.000 0.273 261 H C 0.945 176.400 175.328 0.213 0.000 0.983 261 H CA 0.215 56.377 56.048 0.190 0.000 1.238 261 H CB -0.290 29.527 29.762 0.092 0.000 1.412 261 H HN 0.354 nan 8.280 nan 0.000 0.562 262 I N 0.268 120.595 120.570 -0.405 0.000 2.905 262 I HA 0.288 4.450 4.170 -0.014 0.000 0.297 262 I C -0.594 175.449 176.117 -0.122 0.000 1.358 262 I CA -1.200 59.900 61.300 -0.334 0.000 0.975 262 I CB -0.116 37.592 38.000 -0.487 0.000 1.857 262 I HN -0.022 nan 8.210 nan 0.000 0.612 263 H N -0.752 118.327 119.070 0.014 0.000 2.551 263 H HA 0.497 5.044 4.556 -0.014 0.000 0.358 263 H C -0.541 174.804 175.328 0.029 0.000 1.151 263 H CA -0.753 55.337 56.048 0.069 0.000 1.374 263 H CB 0.612 30.477 29.762 0.172 0.000 1.473 263 H HN 0.251 nan 8.280 nan 0.000 0.574 264 D N 1.413 121.865 120.400 0.087 0.000 2.378 264 D HA 0.101 4.733 4.640 -0.014 0.000 0.238 264 D C -0.213 176.111 176.300 0.041 0.000 1.180 264 D CA 0.036 54.059 54.000 0.038 0.000 0.895 264 D CB 0.816 41.671 40.800 0.092 0.000 1.192 264 D HN 0.444 nan 8.370 nan 0.000 0.438 265 L N 1.445 122.654 121.223 -0.024 0.000 2.318 265 L HA 0.466 4.798 4.340 -0.014 0.000 0.277 265 L C -0.168 176.719 176.870 0.029 0.000 1.008 265 L CA -0.598 54.190 54.840 -0.087 0.000 0.846 265 L CB 1.374 43.220 42.059 -0.355 0.000 1.220 265 L HN 0.321 nan 8.230 nan 0.000 0.423 266 A N 4.130 127.041 122.820 0.151 0.000 2.290 266 A HA 0.656 4.968 4.320 -0.014 0.000 0.310 266 A C -0.850 176.902 177.584 0.280 0.000 1.202 266 A CA -0.463 51.747 52.037 0.288 0.000 0.837 266 A CB 0.926 20.147 19.000 0.368 0.000 1.139 266 A HN 0.473 nan 8.150 nan 0.000 0.509 267 L N 3.081 124.385 121.223 0.135 0.000 2.264 267 L HA 0.525 4.857 4.340 -0.014 0.000 0.287 267 L C -1.091 175.769 176.870 -0.018 0.000 1.039 267 L CA -0.317 54.550 54.840 0.044 0.000 0.829 267 L CB -0.223 41.781 42.059 -0.091 0.000 1.211 267 L HN 0.615 nan 8.230 nan 0.000 0.427 268 F N 2.294 122.405 119.950 0.268 0.000 2.480 268 F HA 0.640 5.158 4.527 -0.014 0.000 0.329 268 F C 0.727 176.640 175.800 0.188 0.000 1.091 268 F CA -0.734 57.382 58.000 0.193 0.000 0.972 268 F CB 1.694 40.690 39.000 -0.008 0.000 1.150 268 F HN 0.539 nan 8.300 nan 0.000 0.467 269 A N 4.209 127.205 122.820 0.293 0.000 2.484 269 A HA 0.286 4.598 4.320 -0.014 0.000 0.268 269 A C 0.892 178.623 177.584 0.245 0.000 1.114 269 A CA -0.216 51.953 52.037 0.219 0.000 0.780 269 A CB -0.604 18.487 19.000 0.152 0.000 1.061 269 A HN 0.882 nan 8.150 nan 0.000 0.505 270 I N 0.536 121.239 120.570 0.222 0.000 3.578 270 I HA 0.214 4.375 4.170 -0.014 0.000 0.295 270 I C 0.651 176.849 176.117 0.135 0.000 1.280 270 I CA 0.282 61.700 61.300 0.197 0.000 1.347 270 I CB -0.318 37.803 38.000 0.202 0.000 1.051 270 I HN 0.595 nan 8.210 nan 0.000 0.460 271 K N 0.260 120.733 120.400 0.120 0.000 2.556 271 K HA 0.372 4.684 4.320 -0.014 0.000 0.274 271 K C -1.513 175.138 176.600 0.086 0.000 0.966 271 K CA -0.791 55.551 56.287 0.091 0.000 0.865 271 K CB 1.344 33.888 32.500 0.072 0.000 1.444 271 K HN -0.214 nan 8.250 nan 0.000 0.433 272 D N 1.112 121.554 120.400 0.070 0.000 2.506 272 D HA 0.123 4.754 4.640 -0.014 0.000 0.234 272 D C -0.549 175.786 176.300 0.057 0.000 1.143 272 D CA 0.639 54.676 54.000 0.061 0.000 0.871 272 D CB 0.386 41.215 40.800 0.047 0.000 1.190 272 D HN 0.372 nan 8.370 nan 0.000 0.459 273 I N 3.355 123.958 120.570 0.055 0.000 2.468 273 I HA 0.216 4.377 4.170 -0.014 0.000 0.284 273 I C -2.237 173.904 176.117 0.040 0.000 1.038 273 I CA -2.066 59.265 61.300 0.052 0.000 1.083 273 I CB 2.127 40.165 38.000 0.064 0.000 1.223 273 I HN 0.104 nan 8.210 nan 0.000 0.443 274 P HA 0.086 nan 4.420 nan 0.000 0.270 274 P C -0.405 176.906 177.300 0.019 0.000 1.227 274 P CA -0.099 63.013 63.100 0.021 0.000 0.788 274 P CB 0.559 32.267 31.700 0.014 0.000 0.926 275 K N 0.309 120.715 120.400 0.009 0.000 2.159 275 K HA 0.228 4.539 4.320 -0.014 0.000 0.242 275 K C 1.387 177.982 176.600 -0.008 0.000 1.043 275 K CA 0.400 56.689 56.287 0.004 0.000 0.856 275 K CB -0.642 31.855 32.500 -0.005 0.000 1.072 275 K HN 0.721 nan 8.250 nan 0.000 0.514 276 G N 0.404 109.188 108.800 -0.026 0.000 2.243 276 G HA2 -0.304 3.647 3.960 -0.014 0.000 0.276 276 G HA3 -0.304 3.647 3.960 -0.014 0.000 0.276 276 G C -0.039 174.829 174.900 -0.053 0.000 0.997 276 G CA 1.200 46.254 45.100 -0.078 0.000 0.693 276 G HN 0.537 nan 8.290 nan 0.000 0.529 277 T N 0.126 114.691 114.554 0.020 0.000 2.771 277 T HA 0.460 4.802 4.350 -0.014 0.000 0.291 277 T C 0.273 175.060 174.700 0.145 0.000 0.954 277 T CA -0.045 62.091 62.100 0.061 0.000 1.045 277 T CB 1.909 70.810 68.868 0.055 0.000 0.917 277 T HN 0.508 nan 8.240 nan 0.000 0.484 278 E N 4.411 124.741 120.200 0.217 0.000 2.383 278 E HA 0.078 4.419 4.350 -0.014 0.000 0.257 278 E C -0.262 176.454 176.600 0.194 0.000 1.079 278 E CA -0.420 56.166 56.400 0.309 0.000 0.934 278 E CB 0.030 29.945 29.700 0.360 0.000 0.978 278 E HN 0.504 nan 8.360 nan 0.000 0.462 279 L N 4.144 125.485 121.223 0.196 0.000 2.543 279 L HA 0.223 4.554 4.340 -0.014 0.000 0.285 279 L C 0.850 177.834 176.870 0.189 0.000 1.236 279 L CA 1.184 56.132 54.840 0.180 0.000 0.871 279 L CB -0.229 41.944 42.059 0.189 0.000 1.121 279 L HN 0.864 nan 8.230 nan 0.000 0.501 280 T N 1.994 116.663 114.554 0.191 0.000 2.816 280 T HA 0.744 5.085 4.350 -0.014 0.000 0.299 280 T C -0.783 174.080 174.700 0.272 0.000 1.230 280 T CA -0.534 61.656 62.100 0.149 0.000 1.007 280 T CB 1.850 70.724 68.868 0.011 0.000 1.289 280 T HN 0.533 nan 8.240 nan 0.000 0.508 281 F N -1.902 118.050 119.950 0.004 0.000 2.725 281 F HA 0.592 5.110 4.527 -0.016 0.000 0.311 281 F C -0.561 175.169 175.800 -0.117 0.000 1.121 281 F CA -0.948 57.059 58.000 0.011 0.000 0.978 281 F CB 0.333 39.422 39.000 0.148 0.000 1.274 281 F HN 0.736 nan 8.300 nan 0.000 0.440 282 D N 2.243 122.613 120.400 -0.048 0.000 2.343 282 D HA 0.223 4.855 4.640 -0.014 0.000 0.255 282 D C 0.293 176.722 176.300 0.214 0.000 1.187 282 D CA -0.246 53.609 54.000 -0.241 0.000 0.875 282 D CB 0.194 40.936 40.800 -0.096 0.000 1.136 282 D HN 0.818 nan 8.370 nan 0.000 0.469 283 Y N 1.127 121.393 120.300 -0.056 0.000 2.556 283 Y HA -0.019 4.522 4.550 -0.015 0.000 0.290 283 Y C 2.249 178.144 175.900 -0.007 0.000 1.149 283 Y CA 0.893 58.883 58.100 -0.183 0.000 1.329 283 Y CB 0.252 38.250 38.460 -0.770 0.000 0.975 283 Y HN 0.563 nan 8.280 nan 0.000 0.561 284 V N -5.098 114.937 119.914 0.203 0.000 3.426 284 V HA 0.366 4.477 4.120 -0.014 0.000 0.271 284 V C -0.402 175.767 176.094 0.125 0.000 1.530 284 V CA -0.368 62.026 62.300 0.157 0.000 1.021 284 V CB 0.349 32.243 31.823 0.118 0.000 0.824 284 V HN 0.329 nan 8.190 nan 0.000 0.432 307 L N 4.082 125.247 121.223 -0.097 0.000 2.910 307 L HA 0.247 4.578 4.340 -0.014 0.000 0.252 307 L C 1.073 177.909 176.870 -0.057 0.000 1.195 307 L CA 0.077 54.876 54.840 -0.068 0.000 1.003 307 L CB -0.025 41.998 42.059 -0.061 0.000 1.328 307 L HN 0.936 nan 8.230 nan 0.000 0.540 308 C N -1.306 117.957 119.300 -0.061 0.000 2.632 308 C HA 0.402 4.854 4.460 -0.014 0.000 0.415 308 C C 2.111 177.074 174.990 -0.044 0.000 1.332 308 C CA -0.312 58.673 59.018 -0.056 0.000 1.874 308 C CB 0.359 28.060 27.740 -0.065 0.000 2.596 308 C HN 0.608 nan 8.230 nan 0.000 0.590 309 G N 2.754 111.533 108.800 -0.035 0.000 2.469 309 G HA2 0.122 4.073 3.960 -0.014 0.000 0.220 309 G HA3 0.122 4.073 3.960 -0.014 0.000 0.220 309 G C 0.996 175.879 174.900 -0.029 0.000 1.136 309 G CA 1.133 46.217 45.100 -0.027 0.000 0.759 309 G HN 1.649 nan 8.290 nan 0.000 0.562 310 T N 0.631 115.163 114.554 -0.036 0.000 2.308 310 T HA 0.237 4.579 4.350 -0.014 0.000 0.204 310 T C 1.636 176.318 174.700 -0.030 0.000 1.089 310 T CA 0.867 62.944 62.100 -0.037 0.000 1.419 310 T CB -0.109 68.726 68.868 -0.055 0.000 1.041 310 T HN 0.844 nan 8.240 nan 0.000 0.458 311 A N 3.373 126.178 122.820 -0.024 0.000 2.024 311 A HA 0.258 4.570 4.320 -0.014 0.000 0.220 311 A C 2.576 180.148 177.584 -0.021 0.000 1.164 311 A CA 2.255 54.280 52.037 -0.020 0.000 0.643 311 A CB -0.583 18.408 19.000 -0.015 0.000 0.806 311 A HN 1.339 nan 8.150 nan 0.000 0.451 312 K N -1.230 119.157 120.400 -0.023 0.000 2.458 312 K HA 0.235 4.546 4.320 -0.014 0.000 0.194 312 K C 0.597 177.182 176.600 -0.024 0.000 1.024 312 K CA 0.430 56.704 56.287 -0.022 0.000 1.108 312 K CB -2.057 30.431 32.500 -0.021 0.000 0.846 312 K HN 0.619 nan 8.250 nan 0.000 0.518 313 C N 2.201 121.484 119.300 -0.028 0.000 2.067 313 C HA 0.264 4.715 4.460 -0.014 0.000 0.408 313 C C 1.881 176.854 174.990 -0.029 0.000 1.539 313 C CA 0.871 59.872 59.018 -0.029 0.000 1.434 313 C CB -1.556 26.163 27.740 -0.036 0.000 2.621 313 C HN 0.741 nan 8.230 nan 0.000 0.610 314 R N 4.208 124.694 120.500 -0.024 0.000 2.386 314 R HA 0.362 4.694 4.340 -0.014 0.000 0.216 314 R C 1.879 178.149 176.300 -0.050 0.000 1.119 314 R CA 1.632 57.713 56.100 -0.031 0.000 1.158 314 R CB -1.390 28.897 30.300 -0.023 0.000 1.057 314 R HN 2.269 nan 8.270 nan 0.000 0.489 315 G N -3.625 105.142 108.800 -0.055 0.000 5.045 315 G HA2 -0.014 3.937 3.960 -0.014 0.000 0.229 315 G HA3 -0.014 3.937 3.960 -0.014 0.000 0.229 315 G C 0.747 175.592 174.900 -0.092 0.000 1.440 315 G CA 0.648 45.711 45.100 -0.061 0.000 0.936 315 G HN 1.844 nan 8.290 nan 0.000 0.690 316 Y N 0.035 120.260 120.300 -0.124 0.000 2.944 316 Y HA 0.837 5.379 4.550 -0.014 0.000 0.312 316 Y C 0.352 176.041 175.900 -0.352 0.000 1.417 316 Y CA -0.546 57.444 58.100 -0.182 0.000 1.105 316 Y CB 0.659 39.057 38.460 -0.103 0.000 1.364 316 Y HN 0.771 nan 8.280 nan 0.000 0.540 317 L N -0.281 120.661 121.223 -0.469 0.000 2.332 317 L HA 0.739 5.071 4.340 -0.014 0.000 0.269 317 L C -0.544 176.039 176.870 -0.478 0.000 1.016 317 L CA -0.925 53.365 54.840 -0.916 0.000 0.809 317 L CB 1.435 42.620 42.059 -1.456 0.000 1.280 317 L HN 1.133 nan 8.230 nan 0.000 0.447 318 W N 0.000 121.168 121.300 -0.220 0.000 2.388 318 W HA 0.000 4.653 4.660 -0.012 0.000 0.303 318 W CA 0.000 57.284 57.345 -0.102 0.000 1.226 318 W CB 0.000 29.406 29.460 -0.091 0.000 1.126 318 W HN 0.000 nan 8.180 nan 0.000 0.535