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 1dwu_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDRENILKAV KEARSLAKPR NFTQSLDLII NLKELDLSRP ENRLKEQVVL DATA SEQUENCE PNGRGKEPKI AVIAKGDLAA QAEEMGLTVI RQDELEELGK NKKMAKKIAN DATA SEQUENCE EHDFFIAQAD MMPLVGKTLG PVLGPRGKMP QPVPANANLT PLVERLKKTV DATA SEQUENCE LINTRDKPLF HVLVGNEKMS DEELAENIEA ILNTVSRKYE KGLYHVKSAY DATA SEQUENCE TKLTMGPPAQ IEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 D N 1.194 121.593 120.400 -0.002 0.000 2.661 2 D HA 0.389 5.029 4.640 -0.000 0.000 0.228 2 D C 0.241 176.540 176.300 -0.002 0.000 1.183 2 D CA -0.610 53.391 54.000 0.001 0.000 0.844 2 D CB 2.706 43.507 40.800 0.003 0.000 1.555 2 D HN 0.656 nan 8.370 nan 0.000 0.453 3 R N 0.768 121.268 120.500 0.000 0.000 2.295 3 R HA -0.252 4.088 4.340 -0.000 0.000 0.265 3 R C 1.636 177.934 176.300 -0.004 0.000 1.203 3 R CA 1.754 57.854 56.100 -0.001 0.000 1.023 3 R CB 0.119 30.421 30.300 0.002 0.000 0.880 3 R HN 0.507 nan 8.270 nan 0.000 0.481 4 E N -0.264 119.933 120.200 -0.005 0.000 2.072 4 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 4 E C 1.234 177.828 176.600 -0.010 0.000 0.982 4 E CA 0.947 57.343 56.400 -0.006 0.000 0.803 4 E CB 0.063 29.759 29.700 -0.006 0.000 0.755 4 E HN 0.437 nan 8.360 nan 0.000 0.453 5 N N 0.507 119.199 118.700 -0.014 0.000 2.331 5 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 5 N C 1.958 177.454 175.510 -0.023 0.000 1.019 5 N CA 0.720 53.757 53.050 -0.021 0.000 0.881 5 N CB 0.038 38.509 38.487 -0.027 0.000 0.972 5 N HN 0.292 nan 8.380 nan 0.000 0.435 6 I N 0.822 121.382 120.570 -0.017 0.000 2.277 6 I HA -0.159 4.011 4.170 -0.000 0.000 0.243 6 I C 2.183 178.293 176.117 -0.010 0.000 1.094 6 I CA 0.547 61.838 61.300 -0.015 0.000 1.393 6 I CB -0.168 37.827 38.000 -0.008 0.000 1.078 6 I HN -0.014 nan 8.210 nan 0.000 0.417 7 L N 0.935 122.154 121.223 -0.007 0.000 2.013 7 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 7 L C 2.685 179.551 176.870 -0.006 0.000 1.073 7 L CA 1.695 56.532 54.840 -0.005 0.000 0.753 7 L CB -0.535 41.522 42.059 -0.004 0.000 0.890 7 L HN 0.235 nan 8.230 nan 0.000 0.432 8 K N 0.023 120.418 120.400 -0.009 0.000 2.057 8 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 8 K C 2.083 178.677 176.600 -0.009 0.000 1.049 8 K CA 1.445 57.727 56.287 -0.009 0.000 0.931 8 K CB -0.119 32.374 32.500 -0.011 0.000 0.714 8 K HN 0.295 nan 8.250 nan 0.000 0.440 9 A N 0.730 123.543 122.820 -0.012 0.000 1.902 9 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 9 A C 2.248 179.831 177.584 -0.002 0.000 1.181 9 A CA 1.645 53.676 52.037 -0.010 0.000 0.623 9 A CB -0.619 18.368 19.000 -0.021 0.000 0.818 9 A HN 0.186 nan 8.150 nan 0.000 0.443 10 V N -0.112 119.800 119.914 -0.003 0.000 2.343 10 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 10 V C 2.498 178.591 176.094 -0.003 0.000 1.051 10 V CA 2.399 64.698 62.300 -0.001 0.000 1.036 10 V CB -0.637 31.186 31.823 -0.001 0.000 0.654 10 V HN 0.444 nan 8.190 nan 0.000 0.451 11 K N 0.052 120.450 120.400 -0.004 0.000 2.147 11 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 11 K C 2.140 178.737 176.600 -0.004 0.000 1.049 11 K CA 1.381 57.666 56.287 -0.005 0.000 0.936 11 K CB -0.230 32.267 32.500 -0.005 0.000 0.722 11 K HN 0.603 nan 8.250 nan 0.000 0.446 12 E N -0.366 119.833 120.200 -0.001 0.000 2.076 12 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 12 E C 1.838 178.440 176.600 0.002 0.000 0.979 12 E CA 0.757 57.157 56.400 0.001 0.000 0.807 12 E CB -0.025 29.678 29.700 0.005 0.000 0.761 12 E HN 0.268 nan 8.360 nan 0.000 0.454 13 A N 1.500 124.323 122.820 0.005 0.000 1.940 13 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 13 A C 2.183 179.764 177.584 -0.005 0.000 1.176 13 A CA 1.525 53.565 52.037 0.005 0.000 0.631 13 A CB -0.506 18.499 19.000 0.009 0.000 0.814 13 A HN 0.169 nan 8.150 nan 0.000 0.446 14 R N 0.002 120.496 120.500 -0.009 0.000 2.073 14 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 14 R C 2.292 178.581 176.300 -0.018 0.000 1.120 14 R CA 1.629 57.719 56.100 -0.017 0.000 0.967 14 R CB -0.217 30.074 30.300 -0.016 0.000 0.862 14 R HN 0.638 nan 8.270 nan 0.000 0.436 15 S N -0.418 115.275 115.700 -0.012 0.000 2.603 15 S HA 0.054 4.524 4.470 -0.000 0.000 0.220 15 S C 1.526 176.120 174.600 -0.010 0.000 0.967 15 S CA 0.227 58.421 58.200 -0.011 0.000 0.920 15 S CB 0.064 63.259 63.200 -0.008 0.000 0.773 15 S HN 0.310 nan 8.310 nan 0.000 0.529 16 L N 0.439 121.657 121.223 -0.009 0.000 2.638 16 L HA 0.458 4.798 4.340 -0.000 0.000 0.232 16 L C 1.126 177.989 176.870 -0.012 0.000 1.099 16 L CA -0.009 54.826 54.840 -0.008 0.000 0.883 16 L CB -0.156 41.902 42.059 -0.003 0.000 1.136 16 L HN 0.343 nan 8.230 nan 0.000 0.492 17 A N 1.262 124.070 122.820 -0.019 0.000 2.354 17 A HA 0.375 4.695 4.320 -0.000 0.000 0.281 17 A C -0.133 177.432 177.584 -0.033 0.000 1.174 17 A CA -0.366 51.655 52.037 -0.028 0.000 0.828 17 A CB 0.210 19.185 19.000 -0.042 0.000 1.099 17 A HN -0.047 nan 8.150 nan 0.000 0.516 18 K N 3.640 124.024 120.400 -0.028 0.000 2.249 18 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 18 K C -2.515 174.057 176.600 -0.046 0.000 1.033 18 K CA -1.899 54.372 56.287 -0.027 0.000 0.946 18 K CB 0.652 33.144 32.500 -0.013 0.000 1.005 18 K HN 0.536 nan 8.250 nan 0.000 0.469 19 P HA 0.261 nan 4.420 nan 0.000 0.274 19 P C -0.386 176.869 177.300 -0.075 0.000 1.231 19 P CA -0.368 62.683 63.100 -0.082 0.000 0.790 19 P CB 0.995 32.656 31.700 -0.064 0.000 0.951 20 R N 0.979 121.395 120.500 -0.141 0.000 2.905 20 R HA 0.291 4.631 4.340 -0.000 0.000 0.260 20 R C 0.651 176.920 176.300 -0.052 0.000 1.086 20 R CA -0.781 55.264 56.100 -0.091 0.000 0.978 20 R CB 0.597 30.776 30.300 -0.202 0.000 1.215 20 R HN 0.550 nan 8.270 nan 0.000 0.480 21 N N 0.535 119.327 118.700 0.154 0.000 2.466 21 N HA 0.143 4.883 4.740 -0.000 0.000 0.251 21 N C -0.702 175.001 175.510 0.322 0.000 1.164 21 N CA -0.015 53.142 53.050 0.178 0.000 0.888 21 N CB -0.202 38.372 38.487 0.145 0.000 1.177 21 N HN 0.286 nan 8.380 nan 0.000 0.498 22 F N -3.114 116.837 119.950 0.002 0.000 2.713 22 F HA 0.386 4.913 4.527 -0.001 0.000 0.311 22 F C -0.796 175.007 175.800 0.004 0.000 1.141 22 F CA -1.420 56.582 58.000 0.002 0.000 0.939 22 F CB 0.631 39.633 39.000 0.002 0.000 1.325 22 F HN -0.313 nan 8.300 nan 0.000 0.453 23 T N 2.643 117.222 114.554 0.041 0.000 2.987 23 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 23 T C -0.265 174.413 174.700 -0.036 0.000 0.981 23 T CA -0.275 61.804 62.100 -0.036 0.000 1.031 23 T CB -0.392 68.499 68.868 0.038 0.000 0.976 23 T HN 0.489 nan 8.240 nan 0.000 0.612 24 Q N 2.402 122.060 119.800 -0.236 0.000 2.311 24 Q HA 0.240 4.580 4.340 -0.000 0.000 0.272 24 Q C 0.657 176.646 176.000 -0.019 0.000 1.012 24 Q CA -0.342 55.368 55.803 -0.155 0.000 0.891 24 Q CB 0.485 29.080 28.738 -0.237 0.000 1.201 24 Q HN 0.704 nan 8.270 nan 0.000 0.391 25 S N 2.097 117.829 115.700 0.054 0.000 2.645 25 S HA 0.535 5.005 4.470 -0.000 0.000 0.266 25 S C -0.410 174.211 174.600 0.036 0.000 1.258 25 S CA -0.933 57.296 58.200 0.049 0.000 0.990 25 S CB 0.878 64.123 63.200 0.074 0.000 0.967 25 S HN 0.504 nan 8.310 nan 0.000 0.556 26 L N 1.579 122.822 121.223 0.034 0.000 2.362 26 L HA 0.643 4.983 4.340 -0.000 0.000 0.275 26 L C -1.386 175.507 176.870 0.038 0.000 0.998 26 L CA -0.164 54.692 54.840 0.027 0.000 0.820 26 L CB 1.633 43.702 42.059 0.017 0.000 1.270 26 L HN 0.955 nan 8.230 nan 0.000 0.415 27 D N 3.863 124.282 120.400 0.032 0.000 2.601 27 D HA 0.307 4.946 4.640 -0.000 0.000 0.230 27 D C -1.388 174.905 176.300 -0.012 0.000 1.106 27 D CA -0.599 53.421 54.000 0.032 0.000 0.873 27 D CB 2.105 42.945 40.800 0.066 0.000 1.515 27 D HN 0.428 nan 8.370 nan 0.000 0.468 28 L N 0.868 122.082 121.223 -0.015 0.000 2.289 28 L HA 0.503 4.842 4.340 -0.000 0.000 0.285 28 L C -0.726 176.032 176.870 -0.187 0.000 1.049 28 L CA -0.494 54.310 54.840 -0.060 0.000 0.804 28 L CB 0.718 42.774 42.059 -0.005 0.000 1.195 28 L HN 0.425 nan 8.230 nan 0.000 0.428 29 I N 6.561 126.994 120.570 -0.229 0.000 2.382 29 I HA 0.412 4.582 4.170 -0.000 0.000 0.285 29 I C -0.551 175.406 176.117 -0.267 0.000 1.007 29 I CA -0.251 60.846 61.300 -0.339 0.000 1.142 29 I CB 1.283 39.113 38.000 -0.284 0.000 1.289 29 I HN 0.467 nan 8.210 nan 0.000 0.453 30 I N 6.089 126.360 120.570 -0.498 0.000 2.603 30 I HA 0.399 4.569 4.170 -0.000 0.000 0.300 30 I C -0.549 175.372 176.117 -0.325 0.000 1.017 30 I CA -0.689 60.327 61.300 -0.474 0.000 1.098 30 I CB 1.931 39.446 38.000 -0.810 0.000 1.279 30 I HN 0.520 nan 8.210 nan 0.000 0.437 31 N N 6.916 125.527 118.700 -0.149 0.000 2.399 31 N HA 0.477 5.217 4.740 -0.000 0.000 0.280 31 N C -1.159 174.329 175.510 -0.037 0.000 1.008 31 N CA -0.523 52.493 53.050 -0.056 0.000 0.894 31 N CB 2.441 40.922 38.487 -0.011 0.000 1.273 31 N HN 0.353 nan 8.380 nan 0.000 0.486 32 L N 2.195 123.421 121.223 0.006 0.000 2.312 32 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 32 L C 0.920 177.772 176.870 -0.031 0.000 1.070 32 L CA -0.548 54.292 54.840 0.001 0.000 0.805 32 L CB 0.750 42.824 42.059 0.024 0.000 1.174 32 L HN 0.423 nan 8.230 nan 0.000 0.434 33 K N 1.395 121.761 120.400 -0.056 0.000 2.245 33 K HA 0.401 4.721 4.320 -0.000 0.000 0.234 33 K C 0.012 176.607 176.600 -0.009 0.000 1.021 33 K CA -0.759 55.489 56.287 -0.065 0.000 0.898 33 K CB 1.069 33.486 32.500 -0.139 0.000 1.163 33 K HN 0.496 nan 8.250 nan 0.000 0.459 34 E N -0.190 120.015 120.200 0.009 0.000 2.735 34 E HA -0.230 4.120 4.350 -0.000 0.000 0.261 34 E C -0.742 175.877 176.600 0.033 0.000 1.137 34 E CA 0.784 57.237 56.400 0.088 0.000 0.754 34 E CB -1.089 28.743 29.700 0.220 0.000 1.352 34 E HN 0.425 nan 8.360 nan 0.000 0.430 35 L N -0.074 121.099 121.223 -0.084 0.000 2.330 35 L HA 0.394 4.734 4.340 -0.000 0.000 0.271 35 L C 0.260 177.094 176.870 -0.060 0.000 1.013 35 L CA -0.691 54.051 54.840 -0.162 0.000 0.816 35 L CB 1.341 43.215 42.059 -0.308 0.000 1.287 35 L HN -0.165 nan 8.230 nan 0.000 0.435 36 D N 1.391 121.770 120.400 -0.035 0.000 2.493 36 D HA 0.193 4.833 4.640 -0.000 0.000 0.235 36 D C 0.761 177.063 176.300 0.004 0.000 1.117 36 D CA -0.373 53.624 54.000 -0.005 0.000 0.930 36 D CB 0.663 41.468 40.800 0.008 0.000 1.010 36 D HN 0.237 nan 8.370 nan 0.000 0.514 37 L N 2.013 123.240 121.223 0.007 0.000 2.549 37 L HA -0.066 4.274 4.340 -0.000 0.000 0.229 37 L C 2.166 179.050 176.870 0.023 0.000 1.158 37 L CA 0.816 55.669 54.840 0.021 0.000 0.842 37 L CB -1.614 40.462 42.059 0.028 0.000 0.952 37 L HN 0.414 nan 8.230 nan 0.000 0.452 38 S N 1.046 116.756 115.700 0.018 0.000 2.351 38 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 38 S C 1.118 175.728 174.600 0.017 0.000 1.035 38 S CA 0.337 58.547 58.200 0.016 0.000 1.031 38 S CB -0.592 62.616 63.200 0.014 0.000 0.928 38 S HN 0.607 nan 8.310 nan 0.000 0.433 39 R N 2.892 123.402 120.500 0.018 0.000 2.347 39 R HA 0.288 4.628 4.340 -0.000 0.000 0.304 39 R C -2.209 174.104 176.300 0.022 0.000 1.072 39 R CA -1.505 54.606 56.100 0.018 0.000 0.980 39 R CB -0.092 30.219 30.300 0.019 0.000 0.986 39 R HN 0.172 nan 8.270 nan 0.000 0.448 40 P HA -0.175 nan 4.420 nan 0.000 0.234 40 P C 0.274 177.584 177.300 0.018 0.000 1.167 40 P CA 0.962 64.072 63.100 0.017 0.000 0.763 40 P CB 0.217 31.924 31.700 0.010 0.000 0.835 41 E N -0.331 119.882 120.200 0.021 0.000 2.502 41 E HA -0.036 4.314 4.350 -0.000 0.000 0.194 41 E C 0.545 177.171 176.600 0.044 0.000 1.062 41 E CA 0.368 56.780 56.400 0.019 0.000 0.867 41 E CB -0.572 29.139 29.700 0.018 0.000 0.888 41 E HN 0.200 nan 8.360 nan 0.000 0.510 42 N N 0.865 119.608 118.700 0.072 0.000 2.254 42 N HA 0.084 4.824 4.740 -0.000 0.000 0.190 42 N C 0.022 175.641 175.510 0.181 0.000 1.107 42 N CA -0.001 53.141 53.050 0.154 0.000 0.869 42 N CB 0.419 38.961 38.487 0.091 0.000 0.983 42 N HN 0.110 nan 8.380 nan 0.000 0.487 43 R N 0.539 121.092 120.500 0.089 0.000 2.441 43 R HA 0.251 4.590 4.340 -0.000 0.000 0.284 43 R C -0.543 175.776 176.300 0.032 0.000 1.070 43 R CA -0.666 55.476 56.100 0.070 0.000 1.047 43 R CB 0.975 31.295 30.300 0.034 0.000 1.016 43 R HN -0.077 nan 8.270 nan 0.000 0.477 44 L N 3.180 124.412 121.223 0.014 0.000 2.255 44 L HA 0.249 4.589 4.340 -0.000 0.000 0.289 44 L C -0.640 176.155 176.870 -0.125 0.000 1.046 44 L CA -0.049 54.738 54.840 -0.089 0.000 0.816 44 L CB 0.590 42.571 42.059 -0.131 0.000 1.197 44 L HN 0.470 nan 8.230 nan 0.000 0.427 45 K N 3.544 123.884 120.400 -0.100 0.000 2.701 45 K HA 0.453 4.773 4.320 -0.000 0.000 0.212 45 K C -1.221 175.337 176.600 -0.071 0.000 1.035 45 K CA -0.222 56.020 56.287 -0.075 0.000 1.048 45 K CB 0.508 32.986 32.500 -0.037 0.000 1.234 45 K HN 0.417 nan 8.250 nan 0.000 0.540 46 E N 2.024 122.171 120.200 -0.088 0.000 2.266 46 E HA 0.233 4.583 4.350 -0.000 0.000 0.268 46 E C -0.899 175.681 176.600 -0.034 0.000 0.879 46 E CA -0.754 55.605 56.400 -0.068 0.000 0.762 46 E CB 2.050 31.693 29.700 -0.094 0.000 1.199 46 E HN 0.503 nan 8.360 nan 0.000 0.422 47 Q N 1.297 121.087 119.800 -0.017 0.000 2.360 47 Q HA 0.366 4.706 4.340 -0.000 0.000 0.254 47 Q C -0.494 175.498 176.000 -0.014 0.000 0.975 47 Q CA -0.492 55.310 55.803 -0.000 0.000 0.912 47 Q CB 1.472 30.202 28.738 -0.014 0.000 1.212 47 Q HN 0.171 nan 8.270 nan 0.000 0.452 48 V N 3.223 123.139 119.914 0.003 0.000 2.398 48 V HA 0.196 4.316 4.120 -0.000 0.000 0.286 48 V C 0.178 176.275 176.094 0.004 0.000 1.026 48 V CA -0.803 61.500 62.300 0.004 0.000 0.868 48 V CB 1.672 33.508 31.823 0.022 0.000 0.982 48 V HN 0.489 nan 8.190 nan 0.000 0.443 49 V N 6.694 126.602 119.914 -0.009 0.000 2.313 49 V HA 0.184 4.303 4.120 -0.000 0.000 0.252 49 V C 0.432 176.529 176.094 0.005 0.000 1.112 49 V CA -0.223 62.068 62.300 -0.014 0.000 0.984 49 V CB 0.159 31.966 31.823 -0.027 0.000 1.157 49 V HN 0.634 nan 8.190 nan 0.000 0.493 50 L N 8.700 129.935 121.223 0.021 0.000 2.584 50 L HA 0.061 4.401 4.340 -0.000 0.000 0.272 50 L C -0.459 176.422 176.870 0.018 0.000 1.195 50 L CA -0.883 53.973 54.840 0.028 0.000 0.920 50 L CB 0.596 42.679 42.059 0.041 0.000 1.173 50 L HN 0.404 nan 8.230 nan 0.000 0.489 51 P HA -0.177 nan 4.420 nan 0.000 0.215 51 P C 0.621 177.928 177.300 0.011 0.000 1.157 51 P CA 1.420 64.526 63.100 0.010 0.000 0.868 51 P CB 0.152 31.858 31.700 0.010 0.000 0.788 52 N N -0.353 118.355 118.700 0.015 0.000 2.461 52 N HA 0.094 4.834 4.740 -0.000 0.000 0.188 52 N C 1.274 176.795 175.510 0.018 0.000 1.134 52 N CA 1.204 54.262 53.050 0.014 0.000 0.878 52 N CB -0.024 38.472 38.487 0.015 0.000 0.972 52 N HN 0.267 nan 8.380 nan 0.000 0.456 53 G N 1.448 110.261 108.800 0.022 0.000 2.710 53 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.668 53 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.668 53 G C 0.205 175.127 174.900 0.038 0.000 1.320 53 G CA -0.173 44.944 45.100 0.028 0.000 0.860 53 G HN 0.432 nan 8.290 nan 0.000 0.538 54 R N 0.370 120.898 120.500 0.047 0.000 2.362 54 R HA 0.520 4.859 4.340 -0.000 0.000 0.227 54 R C 1.553 177.882 176.300 0.048 0.000 0.905 54 R CA 0.895 57.029 56.100 0.056 0.000 1.067 54 R CB 0.488 30.835 30.300 0.077 0.000 1.078 54 R HN 2.504 nan 8.270 nan 0.000 0.516 55 G N 1.441 110.264 108.800 0.039 0.000 4.013 55 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.255 55 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.255 55 G C -0.909 174.010 174.900 0.032 0.000 1.765 55 G CA -0.425 44.696 45.100 0.034 0.000 1.396 55 G HN 0.134 nan 8.290 nan 0.000 0.605 56 K N 2.474 122.896 120.400 0.036 0.000 2.130 56 K HA 0.554 4.874 4.320 -0.000 0.000 0.268 56 K C 0.171 176.791 176.600 0.033 0.000 0.983 56 K CA -0.490 55.815 56.287 0.029 0.000 0.893 56 K CB 1.644 34.160 32.500 0.026 0.000 1.066 56 K HN 0.708 nan 8.250 nan 0.000 0.450 57 E N 3.458 123.674 120.200 0.028 0.000 2.404 57 E HA 0.075 4.425 4.350 -0.000 0.000 0.261 57 E C -1.867 174.757 176.600 0.040 0.000 1.074 57 E CA -1.391 55.032 56.400 0.038 0.000 0.917 57 E CB 0.183 29.899 29.700 0.026 0.000 0.965 57 E HN 0.339 nan 8.360 nan 0.000 0.433 58 P HA 0.114 nan 4.420 nan 0.000 0.277 58 P C -1.137 176.181 177.300 0.030 0.000 1.240 58 P CA -0.268 62.877 63.100 0.075 0.000 0.798 58 P CB 0.823 32.668 31.700 0.242 0.000 0.979 59 K N 2.075 122.440 120.400 -0.059 0.000 2.258 59 K HA 0.468 4.788 4.320 -0.000 0.000 0.284 59 K C -0.006 176.566 176.600 -0.046 0.000 1.051 59 K CA -0.407 55.806 56.287 -0.124 0.000 0.923 59 K CB 0.554 32.846 32.500 -0.347 0.000 1.046 59 K HN 0.423 nan 8.250 nan 0.000 0.474 60 I N 1.993 122.582 120.570 0.032 0.000 2.493 60 I HA 0.417 4.587 4.170 -0.000 0.000 0.298 60 I C -0.484 175.657 176.117 0.039 0.000 0.998 60 I CA -0.813 60.523 61.300 0.060 0.000 1.137 60 I CB 2.049 40.097 38.000 0.081 0.000 1.310 60 I HN 0.587 nan 8.210 nan 0.000 0.445 61 A N 5.803 128.517 122.820 -0.177 0.000 2.330 61 A HA 0.740 5.060 4.320 -0.000 0.000 0.313 61 A C -0.912 176.571 177.584 -0.168 0.000 1.124 61 A CA -0.498 51.348 52.037 -0.319 0.000 0.774 61 A CB 1.276 19.691 19.000 -0.975 0.000 1.198 61 A HN 0.424 nan 8.150 nan 0.000 0.465 62 V N 4.550 124.434 119.914 -0.050 0.000 2.311 62 V HA 0.243 4.362 4.120 -0.000 0.000 0.275 62 V C -0.153 175.965 176.094 0.041 0.000 1.022 62 V CA -0.058 62.251 62.300 0.016 0.000 0.830 62 V CB 0.710 32.541 31.823 0.014 0.000 1.012 62 V HN 0.746 nan 8.190 nan 0.000 0.452 63 I N 5.308 125.929 120.570 0.086 0.000 2.347 63 I HA 0.613 4.783 4.170 -0.000 0.000 0.294 63 I C 0.600 176.746 176.117 0.049 0.000 1.090 63 I CA 0.652 61.998 61.300 0.076 0.000 1.314 63 I CB 0.376 38.439 38.000 0.105 0.000 1.423 63 I HN 0.790 nan 8.210 nan 0.000 0.503 64 A N 7.090 129.930 122.820 0.033 0.000 2.483 64 A HA 0.808 5.127 4.320 -0.000 0.000 0.306 64 A C -1.257 176.338 177.584 0.017 0.000 1.137 64 A CA -0.770 51.282 52.037 0.024 0.000 0.626 64 A CB 1.565 20.579 19.000 0.023 0.000 1.352 64 A HN 0.598 nan 8.150 nan 0.000 0.508 65 K N -2.180 118.229 120.400 0.014 0.000 2.308 65 K HA 0.778 5.098 4.320 -0.000 0.000 0.268 65 K C 0.771 177.376 176.600 0.009 0.000 0.992 65 K CA -0.246 56.047 56.287 0.011 0.000 0.836 65 K CB 0.300 32.805 32.500 0.010 0.000 1.507 65 K HN 2.542 nan 8.250 nan 0.000 0.394 66 G N 0.999 109.803 108.800 0.007 0.000 2.582 66 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.288 66 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.288 66 G C 0.209 175.113 174.900 0.006 0.000 1.247 66 G CA 0.971 46.074 45.100 0.006 0.000 0.972 66 G HN 0.830 nan 8.290 nan 0.000 0.557 67 D N -0.612 119.791 120.400 0.005 0.000 2.234 67 D HA 0.158 4.798 4.640 -0.000 0.000 0.205 67 D C 2.556 178.859 176.300 0.006 0.000 0.962 67 D CA 0.933 54.936 54.000 0.005 0.000 0.855 67 D CB 0.009 40.812 40.800 0.004 0.000 0.951 67 D HN 0.279 nan 8.370 nan 0.000 0.500 68 L N 0.221 121.448 121.223 0.007 0.000 2.056 68 L HA 0.004 4.343 4.340 -0.000 0.000 0.207 68 L C 2.042 178.917 176.870 0.009 0.000 1.078 68 L CA 1.312 56.157 54.840 0.008 0.000 0.749 68 L CB -0.385 41.680 42.059 0.010 0.000 0.901 68 L HN 0.002 nan 8.230 nan 0.000 0.433 69 A N -1.104 121.722 122.820 0.010 0.000 2.066 69 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 69 A C 2.372 179.962 177.584 0.009 0.000 1.157 69 A CA 1.250 53.293 52.037 0.011 0.000 0.670 69 A CB -0.773 18.234 19.000 0.012 0.000 0.804 69 A HN 0.468 nan 8.150 nan 0.000 0.453 70 A N -0.501 122.324 122.820 0.007 0.000 1.930 70 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 70 A C 2.104 179.691 177.584 0.006 0.000 1.175 70 A CA 1.485 53.526 52.037 0.006 0.000 0.627 70 A CB -0.437 18.566 19.000 0.005 0.000 0.815 70 A HN 0.623 nan 8.150 nan 0.000 0.443 71 Q N -0.695 119.109 119.800 0.005 0.000 2.079 71 Q HA -0.032 4.308 4.340 -0.000 0.000 0.200 71 Q C 2.332 178.335 176.000 0.005 0.000 0.974 71 Q CA 1.223 57.029 55.803 0.004 0.000 0.840 71 Q CB -0.331 28.410 28.738 0.003 0.000 0.898 71 Q HN 0.659 nan 8.270 nan 0.000 0.430 72 A N 0.847 123.671 122.820 0.007 0.000 2.067 72 A HA -0.201 4.119 4.320 -0.000 0.000 0.219 72 A C 1.801 179.390 177.584 0.008 0.000 1.158 72 A CA 1.286 53.328 52.037 0.008 0.000 0.661 72 A CB -0.259 18.746 19.000 0.009 0.000 0.801 72 A HN 0.368 nan 8.150 nan 0.000 0.452 73 E N -0.529 119.676 120.200 0.008 0.000 2.112 73 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 73 E C 1.896 178.500 176.600 0.007 0.000 0.979 73 E CA 0.997 57.402 56.400 0.008 0.000 0.814 73 E CB -0.043 29.662 29.700 0.008 0.000 0.762 73 E HN 0.710 nan 8.360 nan 0.000 0.460 74 E N -0.237 119.967 120.200 0.006 0.000 2.274 74 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 74 E C 1.481 178.083 176.600 0.004 0.000 0.996 74 E CA 0.633 57.036 56.400 0.004 0.000 0.840 74 E CB 0.145 29.848 29.700 0.004 0.000 0.772 74 E HN 0.256 nan 8.360 nan 0.000 0.491 75 M N -0.687 118.916 119.600 0.005 0.000 2.563 75 M HA 0.155 4.635 4.480 -0.000 0.000 0.231 75 M C 1.055 177.358 176.300 0.006 0.000 1.136 75 M CA 0.641 55.943 55.300 0.004 0.000 1.026 75 M CB 0.625 33.228 32.600 0.004 0.000 1.597 75 M HN 0.301 nan 8.290 nan 0.000 0.495 76 G N 1.619 110.423 108.800 0.007 0.000 2.187 76 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 76 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 76 G C 0.068 174.974 174.900 0.010 0.000 1.000 76 G CA 0.073 45.178 45.100 0.007 0.000 0.718 76 G HN 0.440 nan 8.290 nan 0.000 0.519 77 L N 0.089 121.320 121.223 0.013 0.000 2.456 77 L HA 0.421 4.761 4.340 -0.000 0.000 0.257 77 L C 1.114 178.000 176.870 0.028 0.000 1.162 77 L CA -0.619 54.233 54.840 0.019 0.000 0.808 77 L CB 0.626 42.693 42.059 0.015 0.000 1.136 77 L HN 0.066 nan 8.230 nan 0.000 0.466 78 T N 1.632 116.216 114.554 0.049 0.000 2.799 78 T HA 0.229 4.578 4.350 -0.000 0.000 0.296 78 T C -0.035 174.669 174.700 0.007 0.000 0.947 78 T CA -0.286 61.843 62.100 0.050 0.000 1.141 78 T CB 0.485 69.416 68.868 0.105 0.000 0.891 78 T HN 0.206 nan 8.240 nan 0.000 0.533 79 V N 5.842 125.763 119.914 0.011 0.000 2.435 79 V HA 0.452 4.571 4.120 -0.000 0.000 0.290 79 V C 0.150 176.250 176.094 0.011 0.000 1.030 79 V CA -0.756 61.549 62.300 0.010 0.000 0.881 79 V CB 1.425 33.255 31.823 0.013 0.000 0.983 79 V HN 0.771 nan 8.190 nan 0.000 0.445 80 I N 5.857 126.437 120.570 0.016 0.000 2.405 80 I HA 0.442 4.612 4.170 -0.000 0.000 0.280 80 I C 0.535 176.666 176.117 0.023 0.000 1.027 80 I CA -0.491 60.823 61.300 0.022 0.000 1.161 80 I CB 0.788 38.811 38.000 0.039 0.000 1.300 80 I HN 0.555 nan 8.210 nan 0.000 0.463 81 R N 3.579 124.090 120.500 0.017 0.000 2.574 81 R HA 0.162 4.502 4.340 -0.000 0.000 0.266 81 R C 1.086 177.394 176.300 0.013 0.000 1.157 81 R CA -0.484 55.625 56.100 0.015 0.000 1.187 81 R CB 0.538 30.845 30.300 0.012 0.000 1.179 81 R HN 0.608 nan 8.270 nan 0.000 0.600 82 Q N 0.684 120.490 119.800 0.011 0.000 2.096 82 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 82 Q C 1.065 177.068 176.000 0.006 0.000 0.982 82 Q CA 2.255 58.063 55.803 0.008 0.000 0.850 82 Q CB -0.054 28.688 28.738 0.006 0.000 0.901 82 Q HN 0.557 nan 8.270 nan 0.000 0.422 83 D N -0.397 120.006 120.400 0.006 0.000 2.078 83 D HA -0.184 4.456 4.640 -0.000 0.000 0.193 83 D C 1.589 177.893 176.300 0.006 0.000 0.990 83 D CA 1.596 55.599 54.000 0.005 0.000 0.827 83 D CB 0.125 40.928 40.800 0.005 0.000 0.975 83 D HN 0.248 nan 8.370 nan 0.000 0.451 84 E N -0.227 119.978 120.200 0.008 0.000 2.187 84 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 84 E C 1.816 178.421 176.600 0.008 0.000 1.004 84 E CA 0.486 56.892 56.400 0.010 0.000 0.813 84 E CB -0.182 29.526 29.700 0.014 0.000 0.736 84 E HN 0.243 nan 8.360 nan 0.000 0.468 85 L N 0.987 122.215 121.223 0.008 0.000 2.141 85 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 85 L C 1.671 178.539 176.870 -0.003 0.000 1.094 85 L CA 1.764 56.606 54.840 0.003 0.000 0.763 85 L CB -0.152 41.910 42.059 0.005 0.000 0.908 85 L HN 0.083 nan 8.230 nan 0.000 0.437 86 E N -0.774 119.425 120.200 -0.001 0.000 2.072 86 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 86 E C 2.011 178.609 176.600 -0.003 0.000 0.982 86 E CA 1.181 57.579 56.400 -0.003 0.000 0.803 86 E CB -0.085 29.614 29.700 -0.002 0.000 0.755 86 E HN 0.583 nan 8.360 nan 0.000 0.453 87 E N 0.813 121.013 120.200 -0.001 0.000 2.072 87 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 87 E C 2.241 178.840 176.600 -0.001 0.000 0.985 87 E CA 0.595 56.995 56.400 0.000 0.000 0.801 87 E CB -0.038 29.664 29.700 0.003 0.000 0.750 87 E HN 0.237 nan 8.360 nan 0.000 0.452 88 L N 0.317 121.539 121.223 -0.002 0.000 2.042 88 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 88 L C 2.561 179.424 176.870 -0.012 0.000 1.076 88 L CA 1.272 56.109 54.840 -0.004 0.000 0.749 88 L CB -0.681 41.375 42.059 -0.006 0.000 0.893 88 L HN 0.253 nan 8.230 nan 0.000 0.432 89 G N -0.329 108.462 108.800 -0.015 0.000 2.450 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 89 G C 1.698 176.589 174.900 -0.015 0.000 1.130 89 G CA 0.582 45.671 45.100 -0.019 0.000 0.760 89 G HN 0.332 nan 8.290 nan 0.000 0.557 90 K N -0.022 120.372 120.400 -0.010 0.000 2.020 90 K HA -0.011 4.308 4.320 -0.000 0.000 0.206 90 K C 0.892 177.488 176.600 -0.006 0.000 1.038 90 K CA 0.282 56.565 56.287 -0.007 0.000 0.947 90 K CB -0.250 32.247 32.500 -0.005 0.000 0.744 90 K HN 0.078 nan 8.250 nan 0.000 0.442 91 N N 2.747 121.445 118.700 -0.004 0.000 2.744 91 N HA -0.057 4.683 4.740 -0.000 0.000 0.290 91 N C 0.391 175.900 175.510 -0.002 0.000 1.206 91 N CA 0.400 53.449 53.050 -0.001 0.000 1.119 91 N CB 0.340 38.829 38.487 0.002 0.000 1.449 91 N HN 0.114 nan 8.380 nan 0.000 0.514 92 K N 1.577 121.973 120.400 -0.005 0.000 2.519 92 K HA -0.158 4.162 4.320 -0.000 0.000 0.196 92 K C 1.524 178.122 176.600 -0.003 0.000 1.041 92 K CA 0.995 57.278 56.287 -0.008 0.000 0.954 92 K CB 0.277 32.771 32.500 -0.010 0.000 0.774 92 K HN 0.214 nan 8.250 nan 0.000 0.480 93 K N 0.376 120.776 120.400 0.001 0.000 2.098 93 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 93 K C 1.900 178.507 176.600 0.012 0.000 1.051 93 K CA 1.025 57.315 56.287 0.005 0.000 0.957 93 K CB -0.039 32.464 32.500 0.005 0.000 0.738 93 K HN 0.096 nan 8.250 nan 0.000 0.447 94 M N -0.289 119.319 119.600 0.013 0.000 2.288 94 M HA 0.038 4.518 4.480 -0.000 0.000 0.266 94 M C 1.843 178.158 176.300 0.026 0.000 1.072 94 M CA 1.375 56.687 55.300 0.021 0.000 1.132 94 M CB -0.004 32.608 32.600 0.018 0.000 1.386 94 M HN 0.272 nan 8.290 nan 0.000 0.432 95 A N 0.540 123.368 122.820 0.014 0.000 1.898 95 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 95 A C 2.018 179.612 177.584 0.016 0.000 1.181 95 A CA 1.757 53.799 52.037 0.007 0.000 0.620 95 A CB -0.443 18.548 19.000 -0.015 0.000 0.819 95 A HN 0.498 nan 8.150 nan 0.000 0.442 96 K N 0.128 120.537 120.400 0.014 0.000 2.057 96 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 96 K C 2.035 178.663 176.600 0.047 0.000 1.050 96 K CA 1.693 57.992 56.287 0.020 0.000 0.935 96 K CB -0.125 32.381 32.500 0.010 0.000 0.715 96 K HN 0.685 nan 8.250 nan 0.000 0.439 97 K N 0.456 120.887 120.400 0.051 0.000 2.439 97 K HA -0.042 4.278 4.320 -0.000 0.000 0.197 97 K C 1.591 178.266 176.600 0.125 0.000 1.041 97 K CA 0.780 57.109 56.287 0.071 0.000 0.970 97 K CB 0.119 32.650 32.500 0.053 0.000 0.773 97 K HN -0.020 nan 8.250 nan 0.000 0.479 98 I N 2.154 122.802 120.570 0.131 0.000 2.277 98 I HA -0.103 4.067 4.170 -0.000 0.000 0.243 98 I C 2.570 178.873 176.117 0.310 0.000 1.094 98 I CA 1.210 62.623 61.300 0.188 0.000 1.393 98 I CB -1.187 36.881 38.000 0.114 0.000 1.078 98 I HN 0.311 nan 8.210 nan 0.000 0.417 99 A N 0.828 123.778 122.820 0.217 0.000 1.930 99 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 99 A C 1.989 179.707 177.584 0.224 0.000 1.175 99 A CA 1.561 53.733 52.037 0.226 0.000 0.627 99 A CB -0.588 18.432 19.000 0.033 0.000 0.815 99 A HN 0.392 nan 8.150 nan 0.000 0.443 100 N N 0.085 118.871 118.700 0.143 0.000 2.409 100 N HA -0.039 4.701 4.740 -0.000 0.000 0.179 100 N C 0.915 176.475 175.510 0.083 0.000 1.032 100 N CA 0.984 54.089 53.050 0.092 0.000 0.898 100 N CB -0.118 38.399 38.487 0.051 0.000 0.971 100 N HN 0.662 nan 8.380 nan 0.000 0.441 101 E N -0.662 119.616 120.200 0.129 0.000 2.465 101 E HA 0.089 4.439 4.350 -0.000 0.000 0.195 101 E C -0.587 175.923 176.600 -0.150 0.000 1.028 101 E CA 0.018 56.421 56.400 0.006 0.000 0.899 101 E CB 0.228 29.920 29.700 -0.012 0.000 1.032 101 E HN 0.371 nan 8.360 nan 0.000 0.468 102 H N -0.271 118.773 119.070 -0.043 0.000 2.744 102 H HA 0.147 4.703 4.556 -0.000 0.000 0.339 102 H C 0.043 175.271 175.328 -0.167 0.000 1.004 102 H CA -0.674 55.270 56.048 -0.173 0.000 1.257 102 H CB 1.368 30.865 29.762 -0.443 0.000 1.552 102 H HN -0.070 nan 8.280 nan 0.000 0.522 103 D N 2.338 122.625 120.400 -0.187 0.000 2.149 103 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 103 D C -0.260 175.618 176.300 -0.703 0.000 0.972 103 D CA 1.488 55.200 54.000 -0.480 0.000 0.835 103 D CB 0.434 40.865 40.800 -0.615 0.000 0.966 103 D HN 0.216 nan 8.370 nan 0.000 0.476 104 F N -0.914 119.038 119.950 0.004 0.000 2.591 104 F HA 0.383 4.910 4.527 0.000 0.000 0.309 104 F C -0.597 175.145 175.800 -0.096 0.000 1.098 104 F CA -1.017 57.010 58.000 0.045 0.000 0.937 104 F CB 1.429 40.445 39.000 0.027 0.000 1.250 104 F HN -0.360 nan 8.300 nan 0.000 0.447 105 F N 3.116 123.183 119.950 0.195 0.000 2.495 105 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 105 F C -0.236 175.622 175.800 0.097 0.000 1.103 105 F CA -0.889 57.172 58.000 0.102 0.000 0.949 105 F CB 1.630 40.653 39.000 0.038 0.000 1.142 105 F HN 0.149 nan 8.300 nan 0.000 0.457 106 I N 2.826 123.513 120.570 0.195 0.000 2.465 106 I HA 0.733 4.903 4.170 -0.000 0.000 0.291 106 I C -0.598 175.589 176.117 0.116 0.000 1.014 106 I CA -0.824 60.550 61.300 0.125 0.000 1.093 106 I CB 1.852 39.892 38.000 0.067 0.000 1.267 106 I HN 0.653 nan 8.210 nan 0.000 0.431 107 A N 5.159 128.034 122.820 0.090 0.000 2.401 107 A HA 0.539 4.858 4.320 -0.000 0.000 0.310 107 A C -0.722 176.888 177.584 0.043 0.000 1.075 107 A CA -0.591 51.488 52.037 0.069 0.000 0.746 107 A CB 1.697 20.733 19.000 0.061 0.000 1.277 107 A HN 0.727 nan 8.150 nan 0.000 0.425 108 Q N 1.022 120.842 119.800 0.033 0.000 2.364 108 Q HA 0.377 4.717 4.340 -0.000 0.000 0.267 108 Q C 1.292 177.303 176.000 0.019 0.000 0.999 108 Q CA 0.386 56.203 55.803 0.022 0.000 0.886 108 Q CB 1.019 29.768 28.738 0.018 0.000 1.243 108 Q HN 0.958 nan 8.270 nan 0.000 0.415 109 A N 3.735 126.564 122.820 0.014 0.000 1.859 109 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 109 A C 1.383 178.972 177.584 0.009 0.000 1.198 109 A CA 2.335 54.379 52.037 0.011 0.000 0.629 109 A CB -0.955 18.050 19.000 0.008 0.000 0.830 109 A HN 1.018 nan 8.150 nan 0.000 0.446 110 D N -0.984 119.421 120.400 0.007 0.000 2.263 110 D HA -0.122 4.518 4.640 -0.000 0.000 0.208 110 D C 1.516 177.819 176.300 0.005 0.000 0.971 110 D CA 1.259 55.262 54.000 0.005 0.000 0.867 110 D CB -0.411 40.392 40.800 0.004 0.000 0.929 110 D HN 0.477 nan 8.370 nan 0.000 0.492 111 M N -0.575 119.029 119.600 0.008 0.000 2.561 111 M HA 0.150 4.630 4.480 -0.000 0.000 0.238 111 M C 1.258 177.561 176.300 0.004 0.000 1.131 111 M CA 0.052 55.356 55.300 0.007 0.000 1.046 111 M CB 0.147 32.753 32.600 0.011 0.000 1.532 111 M HN 0.012 nan 8.290 nan 0.000 0.497 112 M N 0.270 119.873 119.600 0.005 0.000 2.117 112 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 112 M C -0.617 175.679 176.300 -0.006 0.000 1.065 112 M CA 1.856 57.157 55.300 0.001 0.000 1.114 112 M CB -2.101 30.501 32.600 0.004 0.000 1.361 112 M HN 0.001 nan 8.290 nan 0.000 0.408 113 P HA -0.143 nan 4.420 nan 0.000 0.215 113 P C 1.744 179.037 177.300 -0.012 0.000 1.153 113 P CA 0.922 64.017 63.100 -0.009 0.000 0.853 113 P CB -0.203 31.494 31.700 -0.006 0.000 0.788 114 L N -0.713 120.505 121.223 -0.009 0.000 2.141 114 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 114 L C 2.012 178.872 176.870 -0.017 0.000 1.094 114 L CA 1.730 56.564 54.840 -0.011 0.000 0.763 114 L CB -1.019 41.036 42.059 -0.006 0.000 0.908 114 L HN -0.190 nan 8.230 nan 0.000 0.437 115 V N -0.194 119.709 119.914 -0.019 0.000 2.453 115 V HA -0.115 4.004 4.120 -0.000 0.000 0.247 115 V C 2.598 178.665 176.094 -0.046 0.000 1.048 115 V CA 1.484 63.764 62.300 -0.033 0.000 1.049 115 V CB -1.457 30.349 31.823 -0.028 0.000 0.672 115 V HN 0.597 nan 8.190 nan 0.000 0.457 116 G N -0.387 108.392 108.800 -0.035 0.000 2.446 116 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 116 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 116 G C 1.672 176.550 174.900 -0.035 0.000 1.168 116 G CA 1.085 46.163 45.100 -0.036 0.000 0.771 116 G HN 0.457 nan 8.290 nan 0.000 0.551 117 K N -0.079 120.304 120.400 -0.028 0.000 2.097 117 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 117 K C 2.845 179.427 176.600 -0.029 0.000 1.050 117 K CA 1.741 58.013 56.287 -0.025 0.000 0.938 117 K CB -0.058 32.431 32.500 -0.018 0.000 0.718 117 K HN 0.523 nan 8.250 nan 0.000 0.442 118 T N -1.536 112.999 114.554 -0.033 0.000 2.898 118 T HA 0.034 4.384 4.350 -0.000 0.000 0.241 118 T C 1.824 176.494 174.700 -0.050 0.000 1.024 118 T CA 0.298 62.378 62.100 -0.035 0.000 1.174 118 T CB -0.331 68.520 68.868 -0.029 0.000 0.873 118 T HN 0.077 nan 8.240 nan 0.000 0.422 119 L N 1.213 122.393 121.223 -0.071 0.000 2.509 119 L HA 0.342 4.682 4.340 -0.000 0.000 0.222 119 L C 2.886 179.686 176.870 -0.117 0.000 1.123 119 L CA 0.413 55.189 54.840 -0.107 0.000 0.856 119 L CB -0.493 41.470 42.059 -0.161 0.000 0.985 119 L HN 0.547 nan 8.230 nan 0.000 0.456 120 G N 1.255 110.001 108.800 -0.090 0.000 2.485 120 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.221 120 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.221 120 G C -0.808 174.050 174.900 -0.069 0.000 1.115 120 G CA 0.605 45.657 45.100 -0.080 0.000 0.751 120 G HN 0.341 nan 8.290 nan 0.000 0.567 121 P HA 0.012 nan 4.420 nan 0.000 0.216 121 P C 2.099 179.365 177.300 -0.056 0.000 1.153 121 P CA 0.595 63.665 63.100 -0.050 0.000 0.844 121 P CB 0.039 31.716 31.700 -0.039 0.000 0.787 122 V N -0.638 119.233 119.914 -0.070 0.000 2.346 122 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 122 V C 2.392 178.431 176.094 -0.091 0.000 1.037 122 V CA 1.512 63.770 62.300 -0.070 0.000 1.029 122 V CB -1.177 30.603 31.823 -0.072 0.000 0.663 122 V HN 0.035 nan 8.190 nan 0.000 0.454 123 L N 0.355 121.491 121.223 -0.144 0.000 2.109 123 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 123 L C 2.692 179.495 176.870 -0.111 0.000 1.086 123 L CA 1.430 56.163 54.840 -0.179 0.000 0.760 123 L CB -1.296 40.572 42.059 -0.319 0.000 0.910 123 L HN 0.465 nan 8.230 nan 0.000 0.437 124 G N 1.578 110.325 108.800 -0.090 0.000 2.631 124 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 124 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 124 G C -0.231 174.646 174.900 -0.040 0.000 1.214 124 G CA 1.167 46.233 45.100 -0.058 0.000 0.785 124 G HN 0.336 nan 8.290 nan 0.000 0.596 125 P HA -0.096 nan 4.420 nan 0.000 0.218 125 P C 1.546 178.833 177.300 -0.022 0.000 1.148 125 P CA 1.044 64.129 63.100 -0.024 0.000 0.822 125 P CB -0.143 31.544 31.700 -0.023 0.000 0.784 126 R N -1.049 119.434 120.500 -0.029 0.000 2.280 126 R HA 0.111 4.451 4.340 -0.000 0.000 0.207 126 R C 1.528 177.821 176.300 -0.012 0.000 1.043 126 R CA 0.724 56.812 56.100 -0.020 0.000 1.006 126 R CB -0.641 29.646 30.300 -0.022 0.000 0.885 126 R HN 0.248 nan 8.270 nan 0.000 0.467 127 G N 1.304 110.093 108.800 -0.017 0.000 2.153 127 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.252 127 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.252 127 G C 0.381 175.288 174.900 0.011 0.000 0.994 127 G CA 0.387 45.485 45.100 -0.002 0.000 0.698 127 G HN 0.339 nan 8.290 nan 0.000 0.521 128 K N -0.068 120.325 120.400 -0.012 0.000 2.684 128 K HA 0.299 4.619 4.320 -0.000 0.000 0.215 128 K C 1.139 177.721 176.600 -0.030 0.000 1.073 128 K CA -0.451 55.855 56.287 0.032 0.000 1.197 128 K CB 0.098 32.636 32.500 0.063 0.000 0.955 128 K HN 0.280 nan 8.250 nan 0.000 0.473 129 M N 2.661 122.242 119.600 -0.033 0.000 2.249 129 M HA 0.075 4.555 4.480 -0.000 0.000 0.340 129 M C -1.930 174.395 176.300 0.042 0.000 1.166 129 M CA -1.769 53.504 55.300 -0.045 0.000 1.115 129 M CB -0.206 32.377 32.600 -0.028 0.000 1.606 129 M HN 0.034 nan 8.290 nan 0.000 0.448 130 P HA 0.078 nan 4.420 nan 0.000 0.272 130 P C -1.154 176.201 177.300 0.091 0.000 1.230 130 P CA -0.146 63.029 63.100 0.125 0.000 0.788 130 P CB 0.474 32.245 31.700 0.119 0.000 0.949 131 Q N 2.223 122.085 119.800 0.103 0.000 2.296 131 Q HA 0.299 4.639 4.340 -0.000 0.000 0.257 131 Q C -1.961 174.069 176.000 0.049 0.000 0.942 131 Q CA -1.879 53.962 55.803 0.064 0.000 0.939 131 Q CB 0.763 29.533 28.738 0.053 0.000 1.198 131 Q HN 0.357 nan 8.270 nan 0.000 0.429 132 P HA 0.050 nan 4.420 nan 0.000 0.276 132 P C -0.796 176.514 177.300 0.017 0.000 1.235 132 P CA -0.110 63.005 63.100 0.024 0.000 0.772 132 P CB 0.920 32.630 31.700 0.017 0.000 0.871 133 V N 1.142 121.066 119.914 0.017 0.000 2.789 133 V HA 0.637 4.757 4.120 -0.000 0.000 0.311 133 V C -2.634 173.465 176.094 0.009 0.000 1.073 133 V CA -3.081 59.225 62.300 0.010 0.000 0.921 133 V CB 1.975 33.803 31.823 0.009 0.000 1.009 133 V HN 0.335 nan 8.190 nan 0.000 0.426 134 P HA 0.199 nan 4.420 nan 0.000 0.270 134 P C 0.754 178.058 177.300 0.006 0.000 1.223 134 P CA 0.343 63.446 63.100 0.005 0.000 0.785 134 P CB 1.307 33.008 31.700 0.003 0.000 0.923 135 A N 2.512 125.336 122.820 0.006 0.000 2.070 135 A HA -0.183 4.136 4.320 -0.000 0.000 0.220 135 A C 1.792 179.379 177.584 0.004 0.000 1.159 135 A CA 1.446 53.486 52.037 0.006 0.000 0.656 135 A CB -1.266 17.738 19.000 0.005 0.000 0.800 135 A HN 0.760 nan 8.150 nan 0.000 0.453 136 N N 0.501 119.203 118.700 0.003 0.000 2.494 136 N HA 0.100 4.840 4.740 -0.000 0.000 0.182 136 N C 0.844 176.354 175.510 0.001 0.000 1.076 136 N CA 0.701 53.752 53.050 0.002 0.000 0.908 136 N CB -0.335 38.153 38.487 0.001 0.000 0.967 136 N HN 0.364 nan 8.380 nan 0.000 0.449 137 A N 1.467 124.287 122.820 0.001 0.000 2.507 137 A HA -0.012 4.308 4.320 -0.000 0.000 0.235 137 A C 0.198 177.781 177.584 -0.001 0.000 1.070 137 A CA -0.143 51.893 52.037 -0.000 0.000 0.768 137 A CB -0.105 18.895 19.000 -0.000 0.000 1.011 137 A HN 0.549 nan 8.150 nan 0.000 0.502 138 N N 1.319 120.017 118.700 -0.003 0.000 2.426 138 N HA 0.290 5.030 4.740 -0.000 0.000 0.275 138 N C 0.295 175.801 175.510 -0.006 0.000 1.019 138 N CA -0.784 52.264 53.050 -0.004 0.000 0.941 138 N CB 0.714 39.198 38.487 -0.005 0.000 1.123 138 N HN 0.468 nan 8.380 nan 0.000 0.486 139 L N 3.581 124.801 121.223 -0.004 0.000 2.179 139 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 139 L C 2.286 179.150 176.870 -0.010 0.000 1.096 139 L CA 1.413 56.250 54.840 -0.006 0.000 0.779 139 L CB -0.647 41.411 42.059 -0.001 0.000 0.922 139 L HN 0.677 nan 8.230 nan 0.000 0.443 140 T N 0.505 115.054 114.554 -0.009 0.000 2.597 140 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 140 T C -0.360 174.330 174.700 -0.016 0.000 1.053 140 T CA 2.272 64.366 62.100 -0.010 0.000 1.165 140 T CB -1.103 67.760 68.868 -0.008 0.000 0.863 140 T HN 0.249 nan 8.240 nan 0.000 0.427 141 P HA -0.024 nan 4.420 nan 0.000 0.215 141 P C 1.733 179.013 177.300 -0.033 0.000 1.157 141 P CA 0.820 63.907 63.100 -0.022 0.000 0.868 141 P CB -0.175 31.514 31.700 -0.019 0.000 0.788 142 L N -0.809 120.394 121.223 -0.033 0.000 2.017 142 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 142 L C 2.174 179.007 176.870 -0.062 0.000 1.073 142 L CA 1.620 56.431 54.840 -0.047 0.000 0.745 142 L CB -0.618 41.420 42.059 -0.035 0.000 0.894 142 L HN -0.141 nan 8.230 nan 0.000 0.432 143 V N -0.601 119.287 119.914 -0.043 0.000 2.515 143 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 143 V C 2.353 178.419 176.094 -0.046 0.000 1.058 143 V CA 1.363 63.637 62.300 -0.042 0.000 1.064 143 V CB -0.459 31.353 31.823 -0.018 0.000 0.675 143 V HN 0.438 nan 8.190 nan 0.000 0.461 144 E N -0.128 120.049 120.200 -0.039 0.000 2.208 144 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 144 E C 2.303 178.874 176.600 -0.048 0.000 0.988 144 E CA 0.421 56.802 56.400 -0.033 0.000 0.828 144 E CB -0.138 29.548 29.700 -0.023 0.000 0.763 144 E HN 0.432 nan 8.360 nan 0.000 0.478 145 R N 1.032 121.492 120.500 -0.067 0.000 2.057 145 R HA -0.017 4.322 4.340 -0.000 0.000 0.229 145 R C 2.507 178.723 176.300 -0.139 0.000 1.136 145 R CA 0.612 56.661 56.100 -0.086 0.000 0.952 145 R CB -0.520 29.729 30.300 -0.085 0.000 0.848 145 R HN 0.163 nan 8.270 nan 0.000 0.430 146 L N 1.103 122.201 121.223 -0.209 0.000 2.081 146 L HA -0.203 4.136 4.340 -0.000 0.000 0.212 146 L C 2.471 179.179 176.870 -0.270 0.000 1.080 146 L CA 1.633 56.230 54.840 -0.405 0.000 0.754 146 L CB -0.330 41.469 42.059 -0.432 0.000 0.893 146 L HN 0.200 nan 8.230 nan 0.000 0.433 147 K N -0.172 120.173 120.400 -0.092 0.000 2.360 147 K HA -0.172 4.147 4.320 -0.000 0.000 0.201 147 K C 1.738 178.352 176.600 0.024 0.000 1.046 147 K CA 1.086 57.377 56.287 0.008 0.000 0.940 147 K CB 0.056 32.562 32.500 0.008 0.000 0.748 147 K HN 0.338 nan 8.250 nan 0.000 0.465 148 K N -0.405 119.988 120.400 -0.013 0.000 2.367 148 K HA 0.080 4.400 4.320 -0.000 0.000 0.195 148 K C 0.135 176.744 176.600 0.016 0.000 1.060 148 K CA 0.064 56.356 56.287 0.009 0.000 1.022 148 K CB 0.867 33.365 32.500 -0.004 0.000 0.894 148 K HN -0.052 nan 8.250 nan 0.000 0.540 149 T N 2.348 116.878 114.554 -0.041 0.000 2.940 149 T HA 0.159 4.509 4.350 -0.000 0.000 0.309 149 T C 0.125 174.902 174.700 0.129 0.000 1.056 149 T CA -0.233 61.842 62.100 -0.041 0.000 1.137 149 T CB 0.890 69.598 68.868 -0.266 0.000 0.976 149 T HN 0.028 nan 8.240 nan 0.000 0.547 150 V N 1.165 121.159 119.914 0.133 0.000 3.102 150 V HA 0.782 4.902 4.120 -0.000 0.000 0.312 150 V C -0.980 175.207 176.094 0.156 0.000 1.135 150 V CA -1.304 61.109 62.300 0.188 0.000 1.022 150 V CB 1.823 33.729 31.823 0.138 0.000 1.056 150 V HN 0.740 nan 8.190 nan 0.000 0.436 151 L N 2.046 123.360 121.223 0.152 0.000 2.342 151 L HA 0.676 5.016 4.340 -0.000 0.000 0.271 151 L C -0.837 176.064 176.870 0.052 0.000 1.008 151 L CA -0.652 54.246 54.840 0.096 0.000 0.818 151 L CB 2.139 44.266 42.059 0.113 0.000 1.296 151 L HN 0.547 nan 8.230 nan 0.000 0.427 152 I N 2.088 122.635 120.570 -0.038 0.000 2.378 152 I HA 0.360 4.530 4.170 -0.000 0.000 0.291 152 I C -0.551 175.449 176.117 -0.194 0.000 0.992 152 I CA -0.192 60.995 61.300 -0.189 0.000 1.154 152 I CB 1.790 39.543 38.000 -0.411 0.000 1.315 152 I HN 0.652 nan 8.210 nan 0.000 0.448 153 N N 3.134 121.750 118.700 -0.140 0.000 2.599 153 N HA 0.111 4.851 4.740 -0.000 0.000 0.283 153 N C 0.536 176.060 175.510 0.024 0.000 1.160 153 N CA -0.116 52.897 53.050 -0.062 0.000 0.869 153 N CB 1.324 39.810 38.487 -0.002 0.000 1.448 153 N HN 0.712 nan 8.380 nan 0.000 0.535 154 T N 0.320 114.882 114.554 0.013 0.000 2.942 154 T HA 0.101 4.451 4.350 -0.000 0.000 0.265 154 T C 0.958 175.710 174.700 0.086 0.000 1.062 154 T CA 0.657 62.830 62.100 0.122 0.000 1.139 154 T CB 0.068 69.016 68.868 0.133 0.000 0.883 154 T HN 0.708 nan 8.240 nan 0.000 0.468 155 R N 1.548 122.076 120.500 0.046 0.000 3.840 155 R HA -0.172 4.168 4.340 -0.000 0.000 0.475 155 R C -0.131 176.194 176.300 0.042 0.000 0.241 155 R CA 1.299 57.421 56.100 0.036 0.000 1.492 155 R CB -1.486 28.835 30.300 0.035 0.000 1.021 155 R HN 0.653 nan 8.270 nan 0.000 0.556 156 D N 1.261 121.682 120.400 0.035 0.000 2.504 156 D HA 0.126 4.766 4.640 -0.000 0.000 0.243 156 D C -0.438 175.888 176.300 0.043 0.000 1.203 156 D CA 0.375 54.398 54.000 0.037 0.000 0.847 156 D CB 0.034 40.850 40.800 0.026 0.000 0.973 156 D HN 0.159 nan 8.370 nan 0.000 0.490 157 K N 1.164 121.600 120.400 0.061 0.000 2.206 157 K HA 0.241 4.561 4.320 -0.000 0.000 0.264 157 K C -2.177 174.479 176.600 0.094 0.000 0.967 157 K CA -2.090 54.239 56.287 0.070 0.000 0.844 157 K CB 2.005 34.551 32.500 0.076 0.000 1.099 157 K HN -0.055 nan 8.250 nan 0.000 0.441 158 P HA 0.015 nan 4.420 nan 0.000 0.269 158 P C -0.731 176.624 177.300 0.092 0.000 1.601 158 P CA 0.415 63.560 63.100 0.076 0.000 0.831 158 P CB -0.057 31.663 31.700 0.033 0.000 1.688 159 L N 1.228 122.535 121.223 0.140 0.000 2.727 159 L HA 0.349 4.688 4.340 -0.000 0.000 0.255 159 L C -0.871 176.115 176.870 0.192 0.000 0.983 159 L CA -1.003 53.896 54.840 0.100 0.000 0.945 159 L CB 0.638 42.747 42.059 0.082 0.000 1.242 159 L HN -0.148 nan 8.230 nan 0.000 0.449 160 F N 0.878 120.901 119.950 0.123 0.000 2.518 160 F HA 0.675 5.202 4.527 -0.000 0.000 0.338 160 F C -0.415 175.515 175.800 0.217 0.000 1.065 160 F CA -0.682 57.413 58.000 0.158 0.000 1.012 160 F CB 0.862 39.931 39.000 0.115 0.000 1.297 160 F HN 0.220 nan 8.300 nan 0.000 0.489 161 H N -0.249 118.976 119.070 0.258 0.000 2.717 161 H HA 0.732 5.287 4.556 -0.000 0.000 0.366 161 H C -1.241 174.240 175.328 0.255 0.000 1.132 161 H CA -0.905 55.231 56.048 0.147 0.000 1.180 161 H CB 2.460 32.280 29.762 0.097 0.000 1.678 161 H HN 0.596 nan 8.280 nan 0.000 0.537 162 V N 2.439 122.521 119.914 0.279 0.000 3.130 162 V HA 0.331 4.451 4.120 -0.000 0.000 0.310 162 V C -0.805 175.384 176.094 0.159 0.000 1.158 162 V CA -1.044 61.400 62.300 0.241 0.000 1.029 162 V CB 2.831 34.806 31.823 0.253 0.000 1.057 162 V HN 0.457 nan 8.190 nan 0.000 0.436 163 L N 2.066 123.370 121.223 0.135 0.000 2.325 163 L HA 0.639 4.979 4.340 -0.000 0.000 0.281 163 L C 0.539 177.463 176.870 0.089 0.000 1.004 163 L CA -0.212 54.690 54.840 0.103 0.000 0.823 163 L CB 1.767 43.885 42.059 0.097 0.000 1.236 163 L HN 0.658 nan 8.230 nan 0.000 0.415 164 V N 1.787 121.744 119.914 0.071 0.000 3.660 164 V HA 0.825 4.945 4.120 -0.000 0.000 0.276 164 V C 0.687 176.810 176.094 0.049 0.000 1.317 164 V CA 0.618 62.954 62.300 0.060 0.000 1.097 164 V CB -0.775 31.078 31.823 0.051 0.000 0.863 164 V HN 1.014 nan 8.190 nan 0.000 0.438 165 G N 1.230 110.059 108.800 0.047 0.000 2.362 165 G HA2 0.188 4.148 3.960 -0.000 0.000 0.288 165 G HA3 0.188 4.148 3.960 -0.000 0.000 0.288 165 G C -1.305 173.615 174.900 0.032 0.000 1.305 165 G CA -0.345 44.778 45.100 0.038 0.000 0.910 165 G HN 0.838 nan 8.290 nan 0.000 0.518 166 N N -0.986 117.728 118.700 0.024 0.000 2.741 166 N HA 0.507 5.247 4.740 -0.000 0.000 0.310 166 N C 0.867 176.377 175.510 -0.000 0.000 1.295 166 N CA -0.051 53.008 53.050 0.015 0.000 0.893 166 N CB 1.336 39.834 38.487 0.019 0.000 1.247 166 N HN 0.706 nan 8.380 nan 0.000 0.596 167 E N -0.368 119.821 120.200 -0.017 0.000 2.153 167 E HA -0.135 4.214 4.350 -0.000 0.000 0.194 167 E C 0.660 177.247 176.600 -0.023 0.000 0.988 167 E CA 1.054 57.435 56.400 -0.032 0.000 0.811 167 E CB 0.016 29.677 29.700 -0.064 0.000 0.746 167 E HN 0.508 nan 8.360 nan 0.000 0.466 168 K N -0.290 120.101 120.400 -0.015 0.000 2.555 168 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 168 K C 0.303 176.901 176.600 -0.003 0.000 1.032 168 K CA 0.181 56.462 56.287 -0.009 0.000 1.004 168 K CB 0.119 32.618 32.500 -0.003 0.000 0.804 168 K HN 0.181 nan 8.250 nan 0.000 0.496 169 M N 0.527 120.127 119.600 -0.001 0.000 2.409 169 M HA 0.093 4.573 4.480 -0.000 0.000 0.329 169 M C 0.406 176.706 176.300 -0.000 0.000 1.180 169 M CA -0.584 54.718 55.300 0.003 0.000 1.053 169 M CB 1.777 34.381 32.600 0.008 0.000 1.586 169 M HN -0.047 nan 8.290 nan 0.000 0.461 170 S N -0.095 115.605 115.700 0.001 0.000 2.589 170 S HA 0.078 4.547 4.470 -0.000 0.000 0.265 170 S C 0.432 175.032 174.600 0.000 0.000 1.342 170 S CA -0.616 57.584 58.200 -0.000 0.000 1.005 170 S CB 0.581 63.781 63.200 0.001 0.000 0.909 170 S HN 0.696 nan 8.310 nan 0.000 0.555 171 D N 1.205 121.604 120.400 -0.001 0.000 2.264 171 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 171 D C 1.567 177.868 176.300 0.002 0.000 0.966 171 D CA 1.272 55.272 54.000 -0.000 0.000 0.864 171 D CB -0.102 40.697 40.800 -0.002 0.000 0.933 171 D HN 0.787 nan 8.370 nan 0.000 0.499 172 E N 0.877 121.078 120.200 0.002 0.000 2.216 172 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 172 E C 1.745 178.349 176.600 0.006 0.000 0.988 172 E CA 0.626 57.028 56.400 0.003 0.000 0.834 172 E CB -0.080 29.622 29.700 0.003 0.000 0.772 172 E HN 0.337 nan 8.360 nan 0.000 0.479 173 E N 0.566 120.770 120.200 0.006 0.000 2.140 173 E HA 0.020 4.369 4.350 -0.000 0.000 0.191 173 E C 2.013 178.620 176.600 0.012 0.000 0.973 173 E CA 0.324 56.729 56.400 0.009 0.000 0.829 173 E CB 0.034 29.740 29.700 0.009 0.000 0.781 173 E HN 0.194 nan 8.360 nan 0.000 0.466 174 L N 0.768 121.998 121.223 0.011 0.000 2.046 174 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 174 L C 2.581 179.460 176.870 0.014 0.000 1.077 174 L CA 1.049 55.897 54.840 0.014 0.000 0.747 174 L CB -0.453 41.612 42.059 0.010 0.000 0.896 174 L HN 0.138 nan 8.230 nan 0.000 0.432 175 A N -0.488 122.338 122.820 0.010 0.000 2.015 175 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 175 A C 2.239 179.830 177.584 0.012 0.000 1.163 175 A CA 1.610 53.652 52.037 0.009 0.000 0.646 175 A CB -0.383 18.620 19.000 0.005 0.000 0.806 175 A HN 0.458 nan 8.150 nan 0.000 0.448 176 E N -0.393 119.815 120.200 0.013 0.000 2.216 176 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 176 E C 1.458 178.070 176.600 0.021 0.000 0.988 176 E CA 0.780 57.189 56.400 0.015 0.000 0.834 176 E CB 0.009 29.717 29.700 0.012 0.000 0.772 176 E HN 0.544 nan 8.360 nan 0.000 0.479 177 N N 0.393 119.107 118.700 0.024 0.000 2.290 177 N HA -0.030 4.710 4.740 -0.000 0.000 0.179 177 N C 1.800 177.335 175.510 0.041 0.000 1.016 177 N CA 0.642 53.712 53.050 0.033 0.000 0.871 177 N CB -0.004 38.504 38.487 0.035 0.000 0.987 177 N HN 0.215 nan 8.380 nan 0.000 0.431 178 I N 1.176 121.767 120.570 0.036 0.000 2.361 178 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 178 I C 2.304 178.447 176.117 0.042 0.000 1.133 178 I CA 1.028 62.352 61.300 0.039 0.000 1.413 178 I CB -0.109 37.904 38.000 0.022 0.000 1.073 178 I HN 0.224 nan 8.210 nan 0.000 0.424 179 E N 1.155 121.375 120.200 0.033 0.000 2.072 179 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 179 E C 2.332 178.957 176.600 0.042 0.000 0.985 179 E CA 1.176 57.596 56.400 0.033 0.000 0.801 179 E CB -0.023 29.691 29.700 0.023 0.000 0.750 179 E HN 0.469 nan 8.360 nan 0.000 0.452 180 A N 1.209 124.053 122.820 0.040 0.000 1.986 180 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 180 A C 2.027 179.644 177.584 0.055 0.000 1.171 180 A CA 1.249 53.310 52.037 0.040 0.000 0.640 180 A CB -0.492 18.529 19.000 0.035 0.000 0.811 180 A HN 0.285 nan 8.150 nan 0.000 0.451 181 I N -0.417 120.199 120.570 0.076 0.000 2.233 181 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 181 I C 2.449 178.644 176.117 0.129 0.000 1.093 181 I CA 1.079 62.448 61.300 0.115 0.000 1.380 181 I CB -1.491 36.606 38.000 0.161 0.000 1.067 181 I HN 0.278 nan 8.210 nan 0.000 0.413 182 L N 0.718 122.006 121.223 0.109 0.000 2.131 182 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 182 L C 2.039 178.967 176.870 0.096 0.000 1.092 182 L CA 0.987 55.893 54.840 0.110 0.000 0.759 182 L CB -0.622 41.480 42.059 0.072 0.000 0.903 182 L HN 0.276 nan 8.230 nan 0.000 0.435 183 N N -0.919 117.823 118.700 0.069 0.000 2.453 183 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 183 N C 1.724 177.263 175.510 0.049 0.000 1.041 183 N CA 1.178 54.260 53.050 0.054 0.000 0.900 183 N CB -0.181 38.328 38.487 0.036 0.000 0.961 183 N HN 0.270 nan 8.380 nan 0.000 0.443 184 T N -0.059 114.527 114.554 0.053 0.000 2.852 184 T HA 0.039 4.389 4.350 -0.000 0.000 0.256 184 T C 2.158 176.877 174.700 0.031 0.000 1.038 184 T CA 0.443 62.557 62.100 0.024 0.000 1.141 184 T CB -0.164 68.711 68.868 0.013 0.000 0.869 184 T HN -0.088 nan 8.240 nan 0.000 0.439 185 V N 2.779 122.761 119.914 0.114 0.000 2.252 185 V HA -0.213 3.906 4.120 -0.000 0.000 0.249 185 V C 2.856 179.091 176.094 0.235 0.000 1.056 185 V CA 2.294 64.726 62.300 0.221 0.000 1.022 185 V CB -1.074 30.940 31.823 0.319 0.000 0.641 185 V HN 0.659 nan 8.190 nan 0.000 0.445 186 S N 1.915 117.724 115.700 0.182 0.000 2.406 186 S HA -0.198 4.272 4.470 -0.000 0.000 0.228 186 S C 1.846 176.511 174.600 0.109 0.000 1.020 186 S CA 1.099 59.405 58.200 0.176 0.000 0.965 186 S CB -0.552 62.724 63.200 0.126 0.000 0.798 186 S HN 0.803 nan 8.310 nan 0.000 0.488 187 R N 0.440 120.966 120.500 0.044 0.000 2.325 187 R HA 0.327 4.666 4.340 -0.000 0.000 0.214 187 R C 1.820 178.088 176.300 -0.053 0.000 0.961 187 R CA 0.091 56.194 56.100 0.006 0.000 1.086 187 R CB -0.050 30.248 30.300 -0.004 0.000 1.037 187 R HN 0.164 nan 8.270 nan 0.000 0.493 188 K N 0.319 120.641 120.400 -0.129 0.000 2.287 188 K HA 0.098 4.418 4.320 -0.000 0.000 0.199 188 K C -0.522 175.835 176.600 -0.405 0.000 1.061 188 K CA 0.615 56.682 56.287 -0.366 0.000 0.976 188 K CB 0.389 32.488 32.500 -0.669 0.000 0.898 188 K HN 0.101 nan 8.250 nan 0.000 0.492 189 Y N 1.490 121.845 120.300 0.091 0.000 2.409 189 Y HA 0.248 4.798 4.550 -0.000 0.000 0.339 189 Y C 1.244 177.228 175.900 0.140 0.000 1.033 189 Y CA -0.720 57.459 58.100 0.131 0.000 1.094 189 Y CB 1.449 40.051 38.460 0.238 0.000 1.210 189 Y HN -0.018 nan 8.280 nan 0.000 0.456 190 E N 1.182 121.554 120.200 0.288 0.000 2.273 190 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 190 E C 0.414 177.103 176.600 0.149 0.000 1.002 190 E CA 1.310 57.813 56.400 0.173 0.000 0.828 190 E CB 0.087 29.868 29.700 0.135 0.000 0.747 190 E HN 0.552 nan 8.360 nan 0.000 0.491 191 K N -0.255 120.271 120.400 0.211 0.000 2.537 191 K HA 0.170 4.490 4.320 -0.000 0.000 0.206 191 K C 0.590 177.268 176.600 0.129 0.000 1.041 191 K CA 0.181 56.520 56.287 0.087 0.000 1.090 191 K CB 1.340 33.803 32.500 -0.062 0.000 0.833 191 K HN 0.149 nan 8.250 nan 0.000 0.493 192 G N 1.959 110.889 108.800 0.216 0.000 2.611 192 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.301 192 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.301 192 G C 0.534 175.571 174.900 0.229 0.000 1.233 192 G CA 0.085 45.313 45.100 0.213 0.000 0.993 192 G HN 0.271 nan 8.290 nan 0.000 0.553 193 L N 0.906 122.218 121.223 0.149 0.000 2.737 193 L HA 0.139 4.479 4.340 -0.000 0.000 0.246 193 L C 2.145 179.038 176.870 0.039 0.000 1.153 193 L CA 0.697 55.602 54.840 0.108 0.000 0.920 193 L CB -0.566 41.537 42.059 0.074 0.000 1.090 193 L HN 0.556 nan 8.230 nan 0.000 0.430 194 Y N 0.406 120.629 120.300 -0.128 0.000 2.274 194 Y HA -0.237 4.313 4.550 0.000 0.000 0.290 194 Y C 2.483 178.209 175.900 -0.289 0.000 1.145 194 Y CA 1.517 59.476 58.100 -0.235 0.000 1.203 194 Y CB -0.154 38.107 38.460 -0.333 0.000 0.984 194 Y HN 0.291 nan 8.280 nan 0.000 0.533 195 H N -0.825 118.135 119.070 -0.182 0.000 2.556 195 H HA 0.148 4.704 4.556 -0.000 0.000 0.268 195 H C 0.175 175.385 175.328 -0.196 0.000 0.996 195 H CA 0.525 56.405 56.048 -0.281 0.000 1.157 195 H CB -0.297 29.282 29.762 -0.306 0.000 1.355 195 H HN 0.052 nan 8.280 nan 0.000 0.597 196 V N 2.766 122.640 119.914 -0.067 0.000 2.313 196 V HA -0.015 4.105 4.120 -0.000 0.000 0.252 196 V C 1.620 177.644 176.094 -0.116 0.000 1.112 196 V CA 0.047 62.316 62.300 -0.052 0.000 0.984 196 V CB 0.935 32.747 31.823 -0.019 0.000 1.157 196 V HN 0.269 nan 8.190 nan 0.000 0.493 197 K N 3.399 123.730 120.400 -0.116 0.000 1.965 197 K HA -0.076 4.244 4.320 -0.000 0.000 0.214 197 K C 0.798 177.331 176.600 -0.112 0.000 1.046 197 K CA 1.602 57.818 56.287 -0.119 0.000 0.944 197 K CB 0.162 32.612 32.500 -0.084 0.000 0.726 197 K HN 0.742 nan 8.250 nan 0.000 0.441 198 S N -1.377 114.257 115.700 -0.110 0.000 2.569 198 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 198 S C -1.268 173.180 174.600 -0.253 0.000 1.111 198 S CA -0.933 57.152 58.200 -0.192 0.000 0.887 198 S CB 2.243 65.348 63.200 -0.159 0.000 1.095 198 S HN 0.335 nan 8.310 nan 0.000 0.476 199 A N 1.069 123.631 122.820 -0.430 0.000 2.414 199 A HA 0.861 5.180 4.320 -0.000 0.000 0.306 199 A C -1.897 175.352 177.584 -0.558 0.000 1.054 199 A CA -0.742 51.086 52.037 -0.349 0.000 0.724 199 A CB 0.957 19.829 19.000 -0.214 0.000 1.267 199 A HN 0.788 nan 8.150 nan 0.000 0.418 200 Y N -0.294 119.934 120.300 -0.120 0.000 2.553 200 Y HA 0.645 5.196 4.550 0.000 0.000 0.347 200 Y C 0.353 176.192 175.900 -0.102 0.000 1.019 200 Y CA -0.496 57.545 58.100 -0.098 0.000 1.032 200 Y CB 2.773 41.173 38.460 -0.100 0.000 1.284 200 Y HN 0.595 nan 8.280 nan 0.000 0.466 201 T N 2.614 117.225 114.554 0.096 0.000 2.856 201 T HA 0.545 4.895 4.350 -0.000 0.000 0.283 201 T C -1.178 173.545 174.700 0.038 0.000 1.008 201 T CA -1.071 61.049 62.100 0.035 0.000 0.997 201 T CB 1.541 70.417 68.868 0.015 0.000 0.992 201 T HN 0.510 nan 8.240 nan 0.000 0.454 202 K N 2.996 123.403 120.400 0.011 0.000 2.501 202 K HA 0.558 4.877 4.320 -0.000 0.000 0.252 202 K C -1.126 175.479 176.600 0.009 0.000 0.934 202 K CA -0.748 55.542 56.287 0.005 0.000 0.797 202 K CB 1.871 34.363 32.500 -0.013 0.000 1.270 202 K HN 0.478 nan 8.250 nan 0.000 0.431 203 L N 1.942 123.168 121.223 0.005 0.000 2.479 203 L HA 0.205 4.545 4.340 -0.000 0.000 0.249 203 L C 1.521 178.405 176.870 0.022 0.000 1.178 203 L CA -0.207 54.633 54.840 0.002 0.000 0.811 203 L CB 1.184 43.228 42.059 -0.024 0.000 1.187 203 L HN 0.889 nan 8.230 nan 0.000 0.480 204 T N 0.083 114.659 114.554 0.037 0.000 2.674 204 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 204 T C 1.501 176.257 174.700 0.094 0.000 1.039 204 T CA 1.441 63.599 62.100 0.096 0.000 1.150 204 T CB -0.032 68.951 68.868 0.191 0.000 0.864 204 T HN 0.406 nan 8.240 nan 0.000 0.427 205 M N 0.575 120.218 119.600 0.072 0.000 2.382 205 M HA 0.295 4.775 4.480 -0.000 0.000 0.247 205 M C 1.377 177.692 176.300 0.024 0.000 1.104 205 M CA -0.025 55.316 55.300 0.068 0.000 1.030 205 M CB -0.759 31.890 32.600 0.081 0.000 1.424 205 M HN 0.147 nan 8.290 nan 0.000 0.486 206 G N 1.733 110.536 108.800 0.005 0.000 2.580 206 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 206 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 206 G C -2.715 172.183 174.900 -0.003 0.000 1.212 206 G CA -0.799 44.298 45.100 -0.005 0.000 0.939 206 G HN 0.096 nan 8.290 nan 0.000 0.513 207 P HA 0.268 nan 4.420 nan 0.000 0.276 207 P C -2.468 174.827 177.300 -0.009 0.000 1.252 207 P CA -1.405 61.687 63.100 -0.013 0.000 0.802 207 P CB 0.570 32.264 31.700 -0.010 0.000 1.035 208 P HA 0.243 nan 4.420 nan 0.000 0.281 208 P C -1.264 176.086 177.300 0.085 0.000 1.252 208 P CA -0.172 62.937 63.100 0.015 0.000 0.778 208 P CB 0.705 32.352 31.700 -0.088 0.000 0.895 209 A N 3.394 126.280 122.820 0.111 0.000 2.288 209 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 209 A C 0.146 177.808 177.584 0.130 0.000 1.217 209 A CA -0.710 51.386 52.037 0.099 0.000 0.840 209 A CB 0.612 19.638 19.000 0.043 0.000 1.179 209 A HN 0.595 nan 8.150 nan 0.000 0.504 210 Q N 1.670 121.528 119.800 0.096 0.000 2.340 210 Q HA 0.476 4.816 4.340 -0.000 0.000 0.249 210 Q C -0.971 174.946 176.000 -0.139 0.000 0.957 210 Q CA -0.172 55.551 55.803 -0.134 0.000 0.882 210 Q CB 0.652 29.245 28.738 -0.242 0.000 1.235 210 Q HN 0.708 nan 8.270 nan 0.000 0.439 211 I N 3.906 124.348 120.570 -0.213 0.000 2.304 211 I HA 0.130 4.300 4.170 -0.000 0.000 0.291 211 I C 0.182 176.205 176.117 -0.157 0.000 1.018 211 I CA -0.244 60.971 61.300 -0.141 0.000 1.260 211 I CB 0.992 38.917 38.000 -0.125 0.000 1.390 211 I HN 0.671 nan 8.210 nan 0.000 0.475 212 E N 7.506 127.644 120.200 -0.104 0.000 2.254 212 E HA 0.505 4.855 4.350 -0.000 0.000 0.261 212 E C -0.631 175.927 176.600 -0.070 0.000 1.051 212 E CA -0.891 55.452 56.400 -0.094 0.000 0.902 212 E CB 1.149 30.808 29.700 -0.068 0.000 1.168 212 E HN 0.173 nan 8.360 nan 0.000 0.423 213 K N 0.000 120.361 120.400 -0.065 0.000 2.780 213 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 213 K CA 0.000 56.259 56.287 -0.047 0.000 0.838 213 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 213 K HN 0.000 nan 8.250 nan 0.000 0.543