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 2vs8_1_A DATA FIRST_RESID 5 DATA SEQUENCE ENVSGISAYL LGLIIGDGGL YKLKYKGNRS EYRVVITQKS ENLIKQHIAP DATA SEQUENCE LMQFLIDELN VKSKIQIVKG DTRYELRVSS KKLYYYFANM LERIRLFNMR DATA SEQUENCE EQIAFIKGLY VAEGDKTLKR LRIWNKNKAL LEIVSRWLNN LGVRNTIHLD DATA SEQUENCE DHRHGVYVLN ISLRDRIKFV HTILSSHLNP LPP 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.622 176.600 0.036 0.000 1.382 5 E CA 0.000 56.414 56.400 0.023 0.000 0.976 5 E CB 0.000 29.704 29.700 0.006 0.000 0.812 6 N N 2.417 121.154 118.700 0.062 0.000 3.170 6 N HA 0.261 5.003 4.740 0.003 0.000 0.305 6 N C -0.245 175.348 175.510 0.138 0.000 1.499 6 N CA -0.076 53.014 53.050 0.066 0.000 1.110 6 N CB 0.975 39.485 38.487 0.038 0.000 1.390 6 N HN 0.409 nan 8.380 nan 0.000 0.508 7 V N 0.270 120.268 119.914 0.141 0.000 3.643 7 V HA 0.012 4.133 4.120 0.003 0.000 0.280 7 V C 1.929 178.110 176.094 0.145 0.000 1.351 7 V CA 1.082 63.502 62.300 0.200 0.000 1.073 7 V CB -0.075 31.778 31.823 0.050 0.000 0.863 7 V HN 0.621 nan 8.190 nan 0.000 0.436 8 S N 0.164 115.912 115.700 0.080 0.000 2.402 8 S HA -0.043 4.429 4.470 0.003 0.000 0.229 8 S C 1.979 176.573 174.600 -0.010 0.000 1.021 8 S CA 1.519 59.732 58.200 0.023 0.000 0.974 8 S CB -0.311 62.870 63.200 -0.033 0.000 0.800 8 S HN 0.530 nan 8.310 nan 0.000 0.484 9 G N 1.565 110.375 108.800 0.018 0.000 2.394 9 G HA2 0.050 4.011 3.960 0.003 0.000 0.215 9 G HA3 0.050 4.011 3.960 0.003 0.000 0.215 9 G C 1.437 176.398 174.900 0.102 0.000 1.165 9 G CA 0.728 45.838 45.100 0.017 0.000 0.784 9 G HN 0.548 nan 8.290 nan 0.000 0.535 10 I N 1.030 121.686 120.570 0.143 0.000 2.252 10 I HA -0.159 4.013 4.170 0.003 0.000 0.245 10 I C 3.013 179.334 176.117 0.340 0.000 1.102 10 I CA 0.902 62.338 61.300 0.225 0.000 1.385 10 I CB -0.125 38.028 38.000 0.255 0.000 1.064 10 I HN 0.093 nan 8.210 nan 0.000 0.414 11 S N 0.820 116.706 115.700 0.311 0.000 2.365 11 S HA -0.241 4.231 4.470 0.003 0.000 0.225 11 S C 2.243 177.099 174.600 0.427 0.000 1.039 11 S CA 1.583 60.031 58.200 0.414 0.000 1.033 11 S CB -0.431 62.937 63.200 0.279 0.000 0.887 11 S HN 0.567 nan 8.310 nan 0.000 0.447 12 A N 0.207 123.163 122.820 0.226 0.000 1.933 12 A HA -0.106 4.216 4.320 0.003 0.000 0.218 12 A C 1.970 179.799 177.584 0.407 0.000 1.175 12 A CA 1.566 53.742 52.037 0.230 0.000 0.628 12 A CB -0.886 18.075 19.000 -0.066 0.000 0.814 12 A HN 0.622 nan 8.150 nan 0.000 0.444 13 Y N 0.532 120.947 120.300 0.192 0.000 2.200 13 Y HA -0.109 4.442 4.550 0.002 0.000 0.290 13 Y C 1.884 177.846 175.900 0.103 0.000 1.137 13 Y CA 1.748 59.923 58.100 0.126 0.000 1.163 13 Y CB -0.215 38.293 38.460 0.080 0.000 0.988 13 Y HN 0.210 nan 8.280 nan 0.000 0.518 14 L N -0.698 120.646 121.223 0.202 0.000 2.093 14 L HA -0.196 4.145 4.340 0.003 0.000 0.208 14 L C 2.378 179.171 176.870 -0.129 0.000 1.085 14 L CA 0.974 55.830 54.840 0.027 0.000 0.755 14 L CB -0.724 41.462 42.059 0.213 0.000 0.904 14 L HN 0.303 nan 8.230 nan 0.000 0.435 15 L N 0.440 121.714 121.223 0.086 0.000 2.042 15 L HA -0.104 4.238 4.340 0.003 0.000 0.210 15 L C 2.412 179.347 176.870 0.108 0.000 1.076 15 L CA 2.086 57.007 54.840 0.135 0.000 0.749 15 L CB -1.073 41.292 42.059 0.510 0.000 0.893 15 L HN 0.159 nan 8.230 nan 0.000 0.432 16 G N -0.454 108.302 108.800 -0.073 0.000 2.476 16 G HA2 -0.283 3.679 3.960 0.003 0.000 0.218 16 G HA3 -0.283 3.679 3.960 0.003 0.000 0.218 16 G C 1.607 176.274 174.900 -0.389 0.000 1.164 16 G CA 1.291 46.019 45.100 -0.619 0.000 0.768 16 G HN 0.440 nan 8.290 nan 0.000 0.560 17 L N -0.140 120.861 121.223 -0.370 0.000 2.056 17 L HA 0.021 4.362 4.340 0.003 0.000 0.207 17 L C 2.870 179.627 176.870 -0.189 0.000 1.078 17 L CA 0.584 55.253 54.840 -0.285 0.000 0.749 17 L CB -0.330 41.541 42.059 -0.312 0.000 0.901 17 L HN 0.205 nan 8.230 nan 0.000 0.433 18 I N -0.538 119.910 120.570 -0.204 0.000 2.179 18 I HA -0.289 3.882 4.170 0.003 0.000 0.242 18 I C 2.351 178.394 176.117 -0.123 0.000 1.088 18 I CA 1.031 62.218 61.300 -0.189 0.000 1.357 18 I CB -0.225 37.586 38.000 -0.314 0.000 1.051 18 I HN 0.139 nan 8.210 nan 0.000 0.409 19 I N 0.962 121.489 120.570 -0.071 0.000 2.226 19 I HA -0.181 3.991 4.170 0.003 0.000 0.245 19 I C 2.607 178.708 176.117 -0.027 0.000 1.100 19 I CA 1.776 63.072 61.300 -0.007 0.000 1.374 19 I CB -2.116 35.965 38.000 0.134 0.000 1.057 19 I HN 0.245 nan 8.210 nan 0.000 0.413 20 G N 0.196 108.957 108.800 -0.066 0.000 2.464 20 G HA2 -0.189 3.773 3.960 0.003 0.000 0.214 20 G HA3 -0.189 3.773 3.960 0.003 0.000 0.214 20 G C 1.063 175.942 174.900 -0.035 0.000 1.218 20 G CA 0.780 45.847 45.100 -0.053 0.000 0.794 20 G HN 0.306 nan 8.290 nan 0.000 0.542 21 D N -0.419 119.952 120.400 -0.048 0.000 2.431 21 D HA 0.346 4.987 4.640 0.003 0.000 0.213 21 D C 1.067 177.364 176.300 -0.005 0.000 1.130 21 D CA 0.484 54.471 54.000 -0.022 0.000 0.834 21 D CB 1.014 41.800 40.800 -0.024 0.000 0.985 21 D HN 0.337 nan 8.370 nan 0.000 0.504 22 G N -1.109 107.678 108.800 -0.022 0.000 3.187 22 G HA2 0.688 4.650 3.960 0.003 0.000 0.175 22 G HA3 0.688 4.650 3.960 0.003 0.000 0.175 22 G C -0.318 174.551 174.900 -0.051 0.000 1.112 22 G CA -0.122 44.977 45.100 -0.002 0.000 0.821 22 G HN 0.204 nan 8.290 nan 0.000 0.636 23 G N -1.535 107.150 108.800 -0.192 0.000 2.368 23 G HA2 0.491 4.452 3.960 0.003 0.000 0.293 23 G HA3 0.491 4.452 3.960 0.003 0.000 0.293 23 G C -1.915 172.564 174.900 -0.701 0.000 1.467 23 G CA -0.820 43.974 45.100 -0.510 0.000 0.804 23 G HN 0.623 nan 8.290 nan 0.000 0.535 24 L N 0.923 121.773 121.223 -0.621 0.000 2.280 24 L HA 0.533 4.875 4.340 0.003 0.000 0.287 24 L C -1.145 175.601 176.870 -0.206 0.000 1.023 24 L CA -0.785 53.879 54.840 -0.293 0.000 0.819 24 L CB 1.139 43.067 42.059 -0.218 0.000 1.212 24 L HN 0.469 nan 8.230 nan 0.000 0.420 25 Y N 2.316 122.786 120.300 0.283 0.000 2.376 25 Y HA 0.388 4.940 4.550 0.002 0.000 0.340 25 Y C 0.024 175.823 175.900 -0.169 0.000 0.965 25 Y CA -1.029 57.124 58.100 0.089 0.000 1.078 25 Y CB 1.801 40.274 38.460 0.022 0.000 1.193 25 Y HN 0.376 nan 8.280 nan 0.000 0.452 26 K N 4.633 124.947 120.400 -0.143 0.000 2.389 26 K HA 0.452 4.774 4.320 0.003 0.000 0.261 26 K C -1.476 174.883 176.600 -0.401 0.000 1.014 26 K CA -0.487 55.477 56.287 -0.537 0.000 0.920 26 K CB 0.495 32.661 32.500 -0.556 0.000 1.149 26 K HN 0.548 nan 8.250 nan 0.000 0.444 27 L N 3.526 124.438 121.223 -0.519 0.000 2.379 27 L HA 0.481 4.822 4.340 0.003 0.000 0.269 27 L C 0.046 176.511 176.870 -0.676 0.000 1.084 27 L CA -0.499 54.020 54.840 -0.535 0.000 0.802 27 L CB 1.078 42.774 42.059 -0.605 0.000 1.175 27 L HN 0.569 nan 8.230 nan 0.000 0.448 28 K N 2.311 122.370 120.400 -0.568 0.000 2.378 28 K HA 0.568 4.889 4.320 0.003 0.000 0.252 28 K C -0.983 175.380 176.600 -0.395 0.000 0.931 28 K CA -0.609 55.394 56.287 -0.474 0.000 0.794 28 K CB 2.259 34.624 32.500 -0.223 0.000 1.181 28 K HN 0.230 nan 8.250 nan 0.000 0.425 29 Y N 0.179 120.446 120.300 -0.056 0.000 2.686 29 Y HA 0.364 4.915 4.550 0.002 0.000 0.330 29 Y C 0.553 176.437 175.900 -0.026 0.000 1.082 29 Y CA -1.519 56.557 58.100 -0.039 0.000 1.158 29 Y CB 0.760 39.198 38.460 -0.036 0.000 1.333 29 Y HN 0.362 nan 8.280 nan 0.000 0.519 30 K N 0.541 121.044 120.400 0.172 0.000 2.298 30 K HA 0.665 4.986 4.320 0.003 0.000 0.280 30 K C -0.057 176.592 176.600 0.082 0.000 1.032 30 K CA -0.301 56.038 56.287 0.086 0.000 0.958 30 K CB 0.813 33.342 32.500 0.049 0.000 0.978 30 K HN 0.762 nan 8.250 nan 0.000 0.472 31 G N 1.562 110.397 108.800 0.058 0.000 3.175 31 G HA2 0.150 4.112 3.960 0.003 0.000 0.255 31 G HA3 0.150 4.112 3.960 0.003 0.000 0.255 31 G C -0.788 174.141 174.900 0.048 0.000 1.352 31 G CA -1.299 43.834 45.100 0.056 0.000 1.037 31 G HN 0.720 nan 8.290 nan 0.000 0.556 32 N N 0.459 119.184 118.700 0.040 0.000 2.926 32 N HA 0.112 4.853 4.740 0.003 0.000 0.284 32 N C 0.618 176.152 175.510 0.040 0.000 1.303 32 N CA -0.020 53.050 53.050 0.035 0.000 1.062 32 N CB -0.029 38.475 38.487 0.028 0.000 1.389 32 N HN 0.230 nan 8.380 nan 0.000 0.538 33 R N 0.380 120.923 120.500 0.072 0.000 2.784 33 R HA 0.233 4.574 4.340 0.003 0.000 0.266 33 R C 0.279 176.578 176.300 -0.001 0.000 1.044 33 R CA 0.220 56.383 56.100 0.106 0.000 1.151 33 R CB 0.505 30.939 30.300 0.224 0.000 1.037 33 R HN 0.293 nan 8.270 nan 0.000 0.478 34 S N -0.476 115.202 115.700 -0.038 0.000 2.615 34 S HA 0.491 4.962 4.470 0.003 0.000 0.269 34 S C -1.308 173.162 174.600 -0.217 0.000 1.161 34 S CA -1.090 56.933 58.200 -0.294 0.000 0.817 34 S CB 2.569 65.641 63.200 -0.213 0.000 1.131 34 S HN 0.697 nan 8.310 nan 0.000 0.467 35 E N -0.305 119.620 120.200 -0.458 0.000 2.380 35 E HA 0.496 4.848 4.350 0.003 0.000 0.281 35 E C -2.263 174.027 176.600 -0.516 0.000 0.999 35 E CA -0.627 55.641 56.400 -0.220 0.000 0.800 35 E CB 1.640 31.339 29.700 -0.001 0.000 1.228 35 E HN 0.703 nan 8.360 nan 0.000 0.436 36 Y N 1.664 121.887 120.300 -0.129 0.000 2.338 36 Y HA 0.530 5.081 4.550 0.002 0.000 0.333 36 Y C -0.037 175.857 175.900 -0.011 0.000 0.968 36 Y CA -0.934 57.020 58.100 -0.245 0.000 1.123 36 Y CB 1.844 40.122 38.460 -0.303 0.000 1.165 36 Y HN 0.189 nan 8.280 nan 0.000 0.452 37 R N 2.060 122.677 120.500 0.196 0.000 2.670 37 R HA 0.746 5.087 4.340 0.003 0.000 0.289 37 R C -1.571 174.903 176.300 0.291 0.000 0.965 37 R CA -1.179 55.080 56.100 0.265 0.000 0.899 37 R CB 2.599 33.070 30.300 0.285 0.000 1.173 37 R HN 0.378 nan 8.270 nan 0.000 0.456 38 V N 3.496 123.546 119.914 0.228 0.000 2.384 38 V HA 0.387 4.508 4.120 0.003 0.000 0.287 38 V C -0.409 175.739 176.094 0.090 0.000 1.020 38 V CA -0.674 61.707 62.300 0.135 0.000 0.850 38 V CB 1.726 33.663 31.823 0.190 0.000 0.987 38 V HN 0.448 nan 8.190 nan 0.000 0.436 39 V N 6.653 126.583 119.914 0.027 0.000 2.588 39 V HA 0.570 4.692 4.120 0.003 0.000 0.304 39 V C -0.471 175.627 176.094 0.007 0.000 1.042 39 V CA -0.458 61.888 62.300 0.077 0.000 0.877 39 V CB 2.135 34.099 31.823 0.235 0.000 0.996 39 V HN 0.714 nan 8.190 nan 0.000 0.425 40 I N 4.073 124.658 120.570 0.025 0.000 2.418 40 I HA 0.510 4.682 4.170 0.003 0.000 0.287 40 I C 0.263 176.410 176.117 0.051 0.000 1.008 40 I CA -0.291 61.014 61.300 0.009 0.000 1.104 40 I CB 2.324 40.316 38.000 -0.015 0.000 1.264 40 I HN 0.738 nan 8.210 nan 0.000 0.438 41 T N 2.257 116.841 114.554 0.051 0.000 2.925 41 T HA 0.804 5.156 4.350 0.003 0.000 0.285 41 T C -0.586 174.152 174.700 0.064 0.000 1.021 41 T CA -0.645 61.498 62.100 0.071 0.000 1.042 41 T CB 2.300 71.208 68.868 0.066 0.000 1.037 41 T HN 0.517 nan 8.240 nan 0.000 0.481 42 Q N -0.101 119.757 119.800 0.097 0.000 2.545 42 Q HA 0.324 4.665 4.340 0.003 0.000 0.273 42 Q C 0.252 176.341 176.000 0.148 0.000 0.975 42 Q CA -0.674 55.185 55.803 0.093 0.000 0.876 42 Q CB 2.010 30.794 28.738 0.077 0.000 1.472 42 Q HN 0.771 nan 8.270 nan 0.000 0.389 43 K N 0.325 120.796 120.400 0.119 0.000 2.103 43 K HA 0.078 4.399 4.320 0.003 0.000 0.204 43 K C 0.036 176.780 176.600 0.240 0.000 1.052 43 K CA 1.169 57.546 56.287 0.149 0.000 0.945 43 K CB 0.131 32.680 32.500 0.081 0.000 0.722 43 K HN 0.659 nan 8.250 nan 0.000 0.443 44 S N 0.414 116.201 115.700 0.144 0.000 2.541 44 S HA 0.108 4.580 4.470 0.003 0.000 0.283 44 S C 0.620 175.166 174.600 -0.090 0.000 1.196 44 S CA -0.712 57.534 58.200 0.076 0.000 1.062 44 S CB 1.662 64.890 63.200 0.046 0.000 1.009 44 S HN 0.349 nan 8.310 nan 0.000 0.502 45 E N 2.155 122.185 120.200 -0.283 0.000 2.158 45 E HA -0.044 4.307 4.350 0.003 0.000 0.191 45 E C 0.251 176.712 176.600 -0.232 0.000 0.982 45 E CA 0.183 56.266 56.400 -0.530 0.000 0.823 45 E CB -0.174 29.119 29.700 -0.679 0.000 0.766 45 E HN 0.578 nan 8.360 nan 0.000 0.468 46 N N 1.312 119.944 118.700 -0.113 0.000 2.513 46 N HA 0.065 4.806 4.740 0.003 0.000 0.268 46 N C 0.477 176.002 175.510 0.026 0.000 1.180 46 N CA 0.406 53.435 53.050 -0.035 0.000 0.948 46 N CB 1.565 40.053 38.487 0.002 0.000 1.083 46 N HN 0.215 nan 8.380 nan 0.000 0.455 47 L N 2.873 124.154 121.223 0.097 0.000 4.610 47 L HA -0.264 4.078 4.340 0.003 0.000 0.397 47 L C 0.305 177.229 176.870 0.091 0.000 0.806 47 L CA 1.361 56.299 54.840 0.164 0.000 2.169 47 L CB -1.196 40.935 42.059 0.120 0.000 1.402 47 L HN 0.686 nan 8.230 nan 0.000 0.603 48 I N -1.053 119.523 120.570 0.010 0.000 2.681 48 I HA -0.066 4.106 4.170 0.003 0.000 0.247 48 I C 1.977 178.078 176.117 -0.025 0.000 1.091 48 I CA 0.969 62.263 61.300 -0.011 0.000 1.442 48 I CB -0.224 37.730 38.000 -0.078 0.000 1.219 48 I HN 0.116 nan 8.210 nan 0.000 0.451 49 K N 0.335 120.687 120.400 -0.080 0.000 2.243 49 K HA -0.012 4.310 4.320 0.003 0.000 0.201 49 K C 1.832 178.384 176.600 -0.081 0.000 1.051 49 K CA 0.721 56.963 56.287 -0.076 0.000 0.970 49 K CB 0.180 32.617 32.500 -0.105 0.000 0.755 49 K HN 0.245 nan 8.250 nan 0.000 0.465 50 Q N -0.863 118.869 119.800 -0.114 0.000 2.392 50 Q HA 0.075 4.416 4.340 0.003 0.000 0.219 50 Q C 1.411 177.164 176.000 -0.412 0.000 0.895 50 Q CA 0.898 56.554 55.803 -0.245 0.000 0.929 50 Q CB 0.582 29.150 28.738 -0.282 0.000 1.077 50 Q HN 0.447 nan 8.270 nan 0.000 0.532 51 H N -0.825 118.247 119.070 0.004 0.000 2.408 51 H HA 0.275 4.833 4.556 0.003 0.000 0.271 51 H C 2.038 177.399 175.328 0.057 0.000 0.957 51 H CA 0.174 56.233 56.048 0.019 0.000 1.170 51 H CB 0.714 30.490 29.762 0.023 0.000 1.458 51 H HN 0.030 nan 8.280 nan 0.000 0.491 52 I N 1.151 121.829 120.570 0.180 0.000 2.235 52 I HA -0.111 4.060 4.170 0.003 0.000 0.241 52 I C 2.796 178.989 176.117 0.127 0.000 1.085 52 I CA 1.001 62.401 61.300 0.166 0.000 1.378 52 I CB -0.256 37.819 38.000 0.124 0.000 1.076 52 I HN 0.090 nan 8.210 nan 0.000 0.415 53 A N 1.447 124.315 122.820 0.081 0.000 1.917 53 A HA -0.151 4.171 4.320 0.003 0.000 0.219 53 A C -0.077 177.556 177.584 0.081 0.000 1.182 53 A CA 2.043 54.122 52.037 0.070 0.000 0.633 53 A CB -2.014 17.007 19.000 0.034 0.000 0.819 53 A HN 0.304 nan 8.150 nan 0.000 0.448 54 P HA -0.031 nan 4.420 nan 0.000 0.220 54 P C 1.405 178.781 177.300 0.126 0.000 1.152 54 P CA 0.579 63.722 63.100 0.071 0.000 0.812 54 P CB -0.114 31.596 31.700 0.018 0.000 0.792 55 L N -1.945 119.361 121.223 0.138 0.000 2.083 55 L HA -0.153 4.188 4.340 0.003 0.000 0.209 55 L C 2.467 179.494 176.870 0.262 0.000 1.083 55 L CA 1.360 56.320 54.840 0.199 0.000 0.752 55 L CB -0.683 41.496 42.059 0.199 0.000 0.899 55 L HN 0.016 nan 8.230 nan 0.000 0.433 56 M N -0.267 119.459 119.600 0.210 0.000 2.123 56 M HA -0.191 4.291 4.480 0.003 0.000 0.263 56 M C 2.210 178.604 176.300 0.157 0.000 1.069 56 M CA 1.697 57.118 55.300 0.201 0.000 1.133 56 M CB -0.342 32.358 32.600 0.166 0.000 1.356 56 M HN 0.015 nan 8.290 nan 0.000 0.415 57 Q N -0.383 119.498 119.800 0.135 0.000 2.118 57 Q HA -0.251 4.091 4.340 0.003 0.000 0.211 57 Q C 1.926 177.999 176.000 0.122 0.000 0.998 57 Q CA 2.640 58.508 55.803 0.108 0.000 0.872 57 Q CB -0.897 27.899 28.738 0.096 0.000 0.925 57 Q HN 0.602 nan 8.270 nan 0.000 0.414 58 F N -0.235 119.731 119.950 0.027 0.000 2.069 58 F HA -0.221 4.308 4.527 0.003 0.000 0.298 58 F C 1.789 177.588 175.800 -0.001 0.000 1.113 58 F CA 1.634 59.642 58.000 0.012 0.000 1.214 58 F CB -0.764 38.246 39.000 0.017 0.000 0.978 58 F HN 0.273 nan 8.300 nan 0.000 0.474 59 L N 0.644 121.781 121.223 -0.143 0.000 1.994 59 L HA -0.182 4.159 4.340 0.003 0.000 0.208 59 L C 2.348 179.055 176.870 -0.271 0.000 1.071 59 L CA 1.853 56.535 54.840 -0.263 0.000 0.745 59 L CB -0.922 41.131 42.059 -0.010 0.000 0.892 59 L HN 0.288 nan 8.230 nan 0.000 0.431 60 I N -0.180 120.315 120.570 -0.125 0.000 2.145 60 I HA -0.388 3.784 4.170 0.003 0.000 0.244 60 I C 2.009 178.038 176.117 -0.147 0.000 1.075 60 I CA 1.735 62.971 61.300 -0.107 0.000 1.332 60 I CB -0.527 37.461 38.000 -0.019 0.000 1.033 60 I HN 0.365 nan 8.210 nan 0.000 0.410 61 D N 0.289 120.594 120.400 -0.158 0.000 2.097 61 D HA -0.143 4.498 4.640 0.003 0.000 0.197 61 D C 2.197 178.360 176.300 -0.227 0.000 0.984 61 D CA 0.930 54.838 54.000 -0.153 0.000 0.826 61 D CB -0.273 40.465 40.800 -0.104 0.000 0.973 61 D HN 0.242 nan 8.370 nan 0.000 0.460 62 E N 0.149 120.115 120.200 -0.390 0.000 2.153 62 E HA -0.070 4.282 4.350 0.003 0.000 0.194 62 E C 2.081 178.508 176.600 -0.288 0.000 0.988 62 E CA 0.416 56.577 56.400 -0.397 0.000 0.811 62 E CB -0.076 29.249 29.700 -0.626 0.000 0.746 62 E HN 0.357 nan 8.360 nan 0.000 0.466 63 L N 0.180 121.221 121.223 -0.303 0.000 2.585 63 L HA 0.117 4.459 4.340 0.003 0.000 0.226 63 L C 0.400 177.153 176.870 -0.196 0.000 1.113 63 L CA -0.047 54.617 54.840 -0.293 0.000 0.876 63 L CB 0.083 41.882 42.059 -0.432 0.000 1.072 63 L HN 0.088 nan 8.230 nan 0.000 0.468 64 N N 0.390 118.995 118.700 -0.159 0.000 2.815 64 N HA -0.144 4.597 4.740 0.003 0.000 0.248 64 N C -0.508 174.954 175.510 -0.080 0.000 1.110 64 N CA 0.190 53.179 53.050 -0.103 0.000 0.699 64 N CB -0.882 37.553 38.487 -0.086 0.000 1.040 64 N HN -0.020 nan 8.380 nan 0.000 0.555 65 V N 1.086 120.950 119.914 -0.084 0.000 2.465 65 V HA 0.390 4.512 4.120 0.003 0.000 0.279 65 V C 1.569 177.651 176.094 -0.021 0.000 1.045 65 V CA 0.815 63.086 62.300 -0.050 0.000 0.938 65 V CB 1.471 33.263 31.823 -0.050 0.000 0.986 65 V HN 0.386 nan 8.190 nan 0.000 0.467 66 K N 2.898 123.296 120.400 -0.004 0.000 2.400 66 K HA 0.193 4.514 4.320 0.003 0.000 0.194 66 K C 0.931 177.543 176.600 0.020 0.000 1.033 66 K CA 0.602 56.892 56.287 0.005 0.000 1.021 66 K CB -0.083 32.422 32.500 0.008 0.000 0.808 66 K HN 0.638 nan 8.250 nan 0.000 0.505 67 S N 1.272 116.990 115.700 0.031 0.000 2.603 67 S HA 0.289 4.760 4.470 0.003 0.000 0.268 67 S C -0.010 174.618 174.600 0.047 0.000 1.317 67 S CA -0.659 57.570 58.200 0.048 0.000 1.012 67 S CB 1.044 64.286 63.200 0.070 0.000 0.926 67 S HN 0.506 nan 8.310 nan 0.000 0.539 68 K N 1.080 121.511 120.400 0.052 0.000 2.202 68 K HA 0.308 4.630 4.320 0.003 0.000 0.264 68 K C -0.358 176.280 176.600 0.063 0.000 1.010 68 K CA -0.152 56.165 56.287 0.051 0.000 0.940 68 K CB 0.478 33.008 32.500 0.049 0.000 0.983 68 K HN 0.495 nan 8.250 nan 0.000 0.475 69 I N 3.236 123.843 120.570 0.060 0.000 2.337 69 I HA 0.015 4.187 4.170 0.003 0.000 0.291 69 I C 0.195 176.350 176.117 0.064 0.000 1.046 69 I CA -0.043 61.298 61.300 0.068 0.000 1.324 69 I CB 0.723 38.762 38.000 0.066 0.000 1.409 69 I HN 0.363 nan 8.210 nan 0.000 0.494 70 Q N 6.442 126.285 119.800 0.072 0.000 2.271 70 Q HA 0.525 4.867 4.340 0.003 0.000 0.258 70 Q C -0.910 175.138 176.000 0.081 0.000 0.936 70 Q CA -0.662 55.184 55.803 0.071 0.000 0.909 70 Q CB 2.572 31.354 28.738 0.073 0.000 1.253 70 Q HN 0.467 nan 8.270 nan 0.000 0.440 71 I N 3.360 123.981 120.570 0.084 0.000 2.382 71 I HA 0.303 4.475 4.170 0.003 0.000 0.285 71 I C -0.575 175.627 176.117 0.143 0.000 1.007 71 I CA -0.677 60.692 61.300 0.116 0.000 1.142 71 I CB 1.184 39.241 38.000 0.095 0.000 1.289 71 I HN 0.324 nan 8.210 nan 0.000 0.453 72 V N 6.251 126.252 119.914 0.144 0.000 2.384 72 V HA 0.359 4.480 4.120 0.003 0.000 0.287 72 V C 0.438 176.576 176.094 0.074 0.000 1.020 72 V CA -0.987 61.370 62.300 0.096 0.000 0.850 72 V CB 2.071 33.927 31.823 0.055 0.000 0.987 72 V HN 0.604 nan 8.190 nan 0.000 0.436 73 K N 2.914 123.309 120.400 -0.007 0.000 2.276 73 K HA 0.554 4.875 4.320 0.003 0.000 0.283 73 K C 0.340 176.805 176.600 -0.225 0.000 1.044 73 K CA -0.012 56.102 56.287 -0.287 0.000 0.944 73 K CB 1.173 33.497 32.500 -0.292 0.000 1.012 73 K HN 0.945 nan 8.250 nan 0.000 0.472 74 G N 2.003 110.637 108.800 -0.278 0.000 2.597 74 G HA2 0.081 4.043 3.960 0.003 0.000 0.317 74 G HA3 0.081 4.043 3.960 0.003 0.000 0.317 74 G C 0.115 174.906 174.900 -0.182 0.000 1.230 74 G CA -0.478 44.521 45.100 -0.169 0.000 0.996 74 G HN 0.667 nan 8.290 nan 0.000 0.490 75 D N -0.628 119.702 120.400 -0.116 0.000 2.219 75 D HA -0.092 4.550 4.640 0.003 0.000 0.205 75 D C 2.423 178.669 176.300 -0.091 0.000 0.970 75 D CA 1.952 55.894 54.000 -0.097 0.000 0.851 75 D CB 0.279 41.040 40.800 -0.066 0.000 0.943 75 D HN 0.477 nan 8.370 nan 0.000 0.488 76 T N -2.712 111.791 114.554 -0.086 0.000 2.985 76 T HA 0.146 4.498 4.350 0.003 0.000 0.254 76 T C 0.826 175.493 174.700 -0.055 0.000 1.021 76 T CA -0.440 61.624 62.100 -0.061 0.000 0.957 76 T CB 1.091 69.932 68.868 -0.045 0.000 1.047 76 T HN 0.026 nan 8.240 nan 0.000 0.511 77 R N -0.310 120.138 120.500 -0.087 0.000 2.774 77 R HA 0.312 4.653 4.340 0.003 0.000 0.279 77 R C -2.212 174.020 176.300 -0.112 0.000 1.022 77 R CA -0.913 55.163 56.100 -0.041 0.000 0.855 77 R CB -0.083 30.227 30.300 0.017 0.000 1.279 77 R HN 0.173 nan 8.270 nan 0.000 0.485 78 Y N 0.334 120.643 120.300 0.013 0.000 2.335 78 Y HA 0.461 5.012 4.550 0.002 0.000 0.323 78 Y C 0.558 176.473 175.900 0.024 0.000 1.224 78 Y CA -0.042 58.069 58.100 0.019 0.000 1.241 78 Y CB 1.312 39.785 38.460 0.022 0.000 1.235 78 Y HN 0.639 nan 8.280 nan 0.000 0.492 79 E N 3.288 123.607 120.200 0.199 0.000 2.216 79 E HA 0.333 4.685 4.350 0.003 0.000 0.260 79 E C -1.866 174.815 176.600 0.135 0.000 0.880 79 E CA -0.788 55.693 56.400 0.135 0.000 0.765 79 E CB 1.080 30.835 29.700 0.092 0.000 1.174 79 E HN 0.673 nan 8.360 nan 0.000 0.417 80 L N 5.159 126.450 121.223 0.113 0.000 2.281 80 L HA 0.439 4.781 4.340 0.003 0.000 0.285 80 L C -0.607 176.322 176.870 0.098 0.000 1.074 80 L CA -0.230 54.668 54.840 0.096 0.000 0.817 80 L CB 0.413 42.519 42.059 0.077 0.000 1.168 80 L HN 0.542 nan 8.230 nan 0.000 0.434 81 R N 4.535 125.097 120.500 0.103 0.000 2.532 81 R HA 0.605 4.946 4.340 0.003 0.000 0.297 81 R C -1.938 174.431 176.300 0.116 0.000 0.984 81 R CA -0.670 55.499 56.100 0.116 0.000 0.884 81 R CB 1.842 32.211 30.300 0.115 0.000 1.182 81 R HN 0.525 nan 8.270 nan 0.000 0.442 82 V N 2.915 122.910 119.914 0.134 0.000 2.357 82 V HA 0.274 4.395 4.120 0.003 0.000 0.284 82 V C 0.058 176.249 176.094 0.161 0.000 1.018 82 V CA -0.676 61.708 62.300 0.140 0.000 0.841 82 V CB 1.457 33.371 31.823 0.152 0.000 0.991 82 V HN 0.747 nan 8.190 nan 0.000 0.437 83 S N 3.838 119.623 115.700 0.143 0.000 2.399 83 S HA 0.570 5.041 4.470 0.003 0.000 0.301 83 S C -0.129 174.564 174.600 0.156 0.000 1.093 83 S CA -0.076 58.217 58.200 0.156 0.000 1.077 83 S CB 0.229 63.509 63.200 0.133 0.000 0.980 83 S HN 1.003 nan 8.310 nan 0.000 0.494 84 S N 4.203 120.017 115.700 0.190 0.000 2.561 84 S HA 0.255 4.726 4.470 0.003 0.000 0.292 84 S C 0.307 174.990 174.600 0.139 0.000 1.107 84 S CA -0.747 57.541 58.200 0.148 0.000 0.969 84 S CB 0.960 64.238 63.200 0.130 0.000 1.150 84 S HN 0.782 nan 8.310 nan 0.000 0.451 85 K N 3.642 124.031 120.400 -0.019 0.000 2.097 85 K HA -0.071 4.251 4.320 0.003 0.000 0.206 85 K C 1.933 178.551 176.600 0.030 0.000 1.049 85 K CA 1.505 57.592 56.287 -0.333 0.000 0.933 85 K CB -0.144 31.986 32.500 -0.617 0.000 0.717 85 K HN 0.634 nan 8.250 nan 0.000 0.442 86 K N 0.449 120.888 120.400 0.064 0.000 2.002 86 K HA -0.167 4.155 4.320 0.003 0.000 0.209 86 K C 2.149 178.849 176.600 0.167 0.000 1.048 86 K CA 1.291 57.644 56.287 0.110 0.000 0.930 86 K CB -0.136 32.383 32.500 0.033 0.000 0.714 86 K HN 0.084 nan 8.250 nan 0.000 0.438 87 L N 0.629 121.942 121.223 0.150 0.000 2.093 87 L HA -0.135 4.206 4.340 0.003 0.000 0.208 87 L C 2.155 179.226 176.870 0.335 0.000 1.085 87 L CA 1.476 56.435 54.840 0.198 0.000 0.755 87 L CB -0.685 41.490 42.059 0.193 0.000 0.904 87 L HN 0.288 nan 8.230 nan 0.000 0.435 88 Y N -0.970 119.434 120.300 0.174 0.000 2.081 88 Y HA -0.389 4.163 4.550 0.003 0.000 0.280 88 Y C 2.239 178.179 175.900 0.065 0.000 1.163 88 Y CA 2.306 60.466 58.100 0.100 0.000 1.135 88 Y CB -0.643 37.813 38.460 -0.006 0.000 0.970 88 Y HN 0.245 nan 8.280 nan 0.000 0.498 89 Y N -1.304 119.103 120.300 0.178 0.000 2.242 89 Y HA -0.206 4.346 4.550 0.002 0.000 0.291 89 Y C 2.409 178.314 175.900 0.009 0.000 1.137 89 Y CA 1.458 59.590 58.100 0.052 0.000 1.181 89 Y CB -1.282 37.253 38.460 0.125 0.000 0.989 89 Y HN 0.364 nan 8.280 nan 0.000 0.527 90 Y N -0.450 119.888 120.300 0.063 0.000 2.053 90 Y HA -0.342 4.210 4.550 0.003 0.000 0.277 90 Y C 1.994 177.813 175.900 -0.136 0.000 1.159 90 Y CA 1.787 59.828 58.100 -0.099 0.000 1.125 90 Y CB -0.931 37.381 38.460 -0.246 0.000 0.969 90 Y HN 0.036 nan 8.280 nan 0.000 0.492 91 F N -0.173 119.785 119.950 0.013 0.000 2.186 91 F HA -0.084 4.444 4.527 0.002 0.000 0.299 91 F C 2.582 178.288 175.800 -0.157 0.000 1.090 91 F CA 1.193 59.139 58.000 -0.089 0.000 1.307 91 F CB -1.217 37.789 39.000 0.010 0.000 1.019 91 F HN 0.175 nan 8.300 nan 0.000 0.489 92 A N 0.122 122.899 122.820 -0.073 0.000 1.930 92 A HA -0.205 4.116 4.320 0.003 0.000 0.217 92 A C 1.961 179.519 177.584 -0.043 0.000 1.175 92 A CA 2.022 53.966 52.037 -0.155 0.000 0.627 92 A CB -1.046 17.710 19.000 -0.408 0.000 0.815 92 A HN 0.464 nan 8.150 nan 0.000 0.443 93 N N -1.013 117.677 118.700 -0.017 0.000 2.216 93 N HA -0.065 4.676 4.740 0.003 0.000 0.183 93 N C 1.807 177.290 175.510 -0.044 0.000 1.017 93 N CA 1.309 54.352 53.050 -0.013 0.000 0.861 93 N CB -0.228 38.259 38.487 0.000 0.000 0.986 93 N HN 0.560 nan 8.380 nan 0.000 0.428 94 M N 0.447 119.992 119.600 -0.090 0.000 2.117 94 M HA -0.126 4.355 4.480 0.003 0.000 0.262 94 M C 1.915 178.259 176.300 0.073 0.000 1.065 94 M CA 1.290 56.585 55.300 -0.008 0.000 1.114 94 M CB 0.004 32.555 32.600 -0.080 0.000 1.361 94 M HN 0.187 nan 8.290 nan 0.000 0.408 95 L N 1.016 122.262 121.223 0.038 0.000 2.042 95 L HA -0.216 4.125 4.340 0.003 0.000 0.210 95 L C 1.871 178.676 176.870 -0.108 0.000 1.076 95 L CA 2.066 56.886 54.840 -0.034 0.000 0.749 95 L CB -0.832 41.218 42.059 -0.016 0.000 0.893 95 L HN 0.378 nan 8.230 nan 0.000 0.432 96 E N -0.752 119.409 120.200 -0.065 0.000 2.160 96 E HA -0.213 4.138 4.350 0.003 0.000 0.195 96 E C 1.801 178.349 176.600 -0.087 0.000 0.991 96 E CA 1.125 57.485 56.400 -0.067 0.000 0.810 96 E CB -0.104 29.579 29.700 -0.029 0.000 0.742 96 E HN 0.503 nan 8.360 nan 0.000 0.466 97 R N 0.187 120.640 120.500 -0.078 0.000 2.359 97 R HA 0.172 4.514 4.340 0.003 0.000 0.231 97 R C 1.959 178.142 176.300 -0.196 0.000 0.913 97 R CA -0.151 55.913 56.100 -0.061 0.000 1.075 97 R CB 0.028 30.351 30.300 0.039 0.000 1.087 97 R HN 0.195 nan 8.270 nan 0.000 0.515 98 I N 1.273 121.580 120.570 -0.439 0.000 2.399 98 I HA -0.333 3.839 4.170 0.003 0.000 0.254 98 I C 1.787 177.528 176.117 -0.627 0.000 1.146 98 I CA 1.560 62.234 61.300 -1.044 0.000 1.412 98 I CB 0.112 37.576 38.000 -0.894 0.000 1.076 98 I HN 0.121 nan 8.210 nan 0.000 0.432 99 R N -0.055 120.290 120.500 -0.258 0.000 2.235 99 R HA -0.014 4.327 4.340 0.003 0.000 0.213 99 R C 1.622 177.977 176.300 0.092 0.000 1.059 99 R CA 0.861 56.937 56.100 -0.040 0.000 0.997 99 R CB -0.085 30.175 30.300 -0.066 0.000 0.884 99 R HN 0.402 nan 8.270 nan 0.000 0.462 100 L N 0.144 121.399 121.223 0.053 0.000 2.607 100 L HA 0.184 4.526 4.340 0.003 0.000 0.228 100 L C -0.174 176.829 176.870 0.223 0.000 1.123 100 L CA -0.580 54.332 54.840 0.119 0.000 0.890 100 L CB -0.026 42.086 42.059 0.088 0.000 1.103 100 L HN -0.046 nan 8.230 nan 0.000 0.468 101 F N 2.534 122.489 119.950 0.008 0.000 2.608 101 F HA -0.033 4.496 4.527 0.002 0.000 0.380 101 F C 1.172 176.846 175.800 -0.210 0.000 1.083 101 F CA -0.950 56.977 58.000 -0.122 0.000 1.266 101 F CB -0.353 38.505 39.000 -0.237 0.000 1.076 101 F HN 0.264 nan 8.300 nan 0.000 0.574 102 N N 2.970 121.655 118.700 -0.026 0.000 2.327 102 N HA 0.059 4.801 4.740 0.003 0.000 0.257 102 N C 1.090 176.492 175.510 -0.181 0.000 1.281 102 N CA -0.508 52.486 53.050 -0.093 0.000 0.942 102 N CB 0.220 38.666 38.487 -0.069 0.000 1.199 102 N HN 0.680 nan 8.380 nan 0.000 0.532 103 M N -0.779 118.730 119.600 -0.151 0.000 2.108 103 M HA -0.179 4.303 4.480 0.003 0.000 0.261 103 M C 2.146 178.359 176.300 -0.146 0.000 1.066 103 M CA 1.622 56.825 55.300 -0.161 0.000 1.107 103 M CB -0.168 32.375 32.600 -0.094 0.000 1.356 103 M HN 0.733 nan 8.290 nan 0.000 0.406 104 R N 0.300 120.731 120.500 -0.115 0.000 2.080 104 R HA -0.205 4.136 4.340 0.003 0.000 0.236 104 R C 1.760 177.993 176.300 -0.111 0.000 1.137 104 R CA 2.400 58.444 56.100 -0.095 0.000 0.943 104 R CB -0.321 29.930 30.300 -0.081 0.000 0.846 104 R HN 0.516 nan 8.270 nan 0.000 0.431 105 E N 0.057 120.146 120.200 -0.185 0.000 2.106 105 E HA -0.217 4.135 4.350 0.003 0.000 0.192 105 E C 2.256 178.773 176.600 -0.139 0.000 0.984 105 E CA 1.263 57.496 56.400 -0.278 0.000 0.806 105 E CB -0.034 29.275 29.700 -0.652 0.000 0.750 105 E HN 0.492 nan 8.360 nan 0.000 0.458 106 Q N 0.587 120.221 119.800 -0.277 0.000 2.045 106 Q HA -0.206 4.136 4.340 0.003 0.000 0.206 106 Q C 2.301 178.305 176.000 0.007 0.000 0.991 106 Q CA 1.497 57.011 55.803 -0.482 0.000 0.851 106 Q CB -0.193 28.043 28.738 -0.838 0.000 0.911 106 Q HN 0.338 nan 8.270 nan 0.000 0.418 107 I N 0.261 120.830 120.570 -0.002 0.000 2.142 107 I HA -0.288 3.884 4.170 0.003 0.000 0.240 107 I C 2.452 178.646 176.117 0.129 0.000 1.078 107 I CA 0.928 62.269 61.300 0.067 0.000 1.343 107 I CB -0.476 37.521 38.000 -0.005 0.000 1.046 107 I HN 0.207 nan 8.210 nan 0.000 0.405 108 A N 0.750 123.643 122.820 0.121 0.000 1.883 108 A HA -0.296 4.026 4.320 0.003 0.000 0.217 108 A C 2.264 180.044 177.584 0.327 0.000 1.186 108 A CA 1.787 53.950 52.037 0.209 0.000 0.624 108 A CB -1.142 17.955 19.000 0.161 0.000 0.822 108 A HN 0.455 nan 8.150 nan 0.000 0.444 109 F N 0.670 120.755 119.950 0.224 0.000 2.069 109 F HA -0.190 4.338 4.527 0.002 0.000 0.298 109 F C 1.996 177.975 175.800 0.298 0.000 1.113 109 F CA 2.025 60.212 58.000 0.311 0.000 1.214 109 F CB -0.276 39.043 39.000 0.532 0.000 0.978 109 F HN 0.192 nan 8.300 nan 0.000 0.474 110 I N 0.167 120.977 120.570 0.400 0.000 2.286 110 I HA -0.307 3.864 4.170 0.003 0.000 0.248 110 I C 2.486 178.715 176.117 0.187 0.000 1.115 110 I CA 1.511 62.997 61.300 0.310 0.000 1.392 110 I CB -0.622 37.644 38.000 0.443 0.000 1.065 110 I HN 0.143 nan 8.210 nan 0.000 0.418 111 K N 1.223 121.723 120.400 0.166 0.000 2.026 111 K HA -0.155 4.167 4.320 0.003 0.000 0.208 111 K C 2.187 178.876 176.600 0.148 0.000 1.048 111 K CA 1.692 58.078 56.287 0.165 0.000 0.929 111 K CB -0.414 32.209 32.500 0.205 0.000 0.713 111 K HN 0.372 nan 8.250 nan 0.000 0.439 112 G N 1.299 110.079 108.800 -0.033 0.000 2.408 112 G HA2 -0.238 3.724 3.960 0.003 0.000 0.217 112 G HA3 -0.238 3.724 3.960 0.003 0.000 0.217 112 G C 1.402 176.112 174.900 -0.317 0.000 1.150 112 G CA 0.648 45.451 45.100 -0.496 0.000 0.776 112 G HN 0.272 nan 8.290 nan 0.000 0.542 113 L N -0.678 120.346 121.223 -0.333 0.000 2.042 113 L HA -0.005 4.337 4.340 0.003 0.000 0.210 113 L C 2.479 179.328 176.870 -0.035 0.000 1.076 113 L CA 1.643 56.333 54.840 -0.252 0.000 0.749 113 L CB -0.614 41.256 42.059 -0.316 0.000 0.893 113 L HN 0.345 nan 8.230 nan 0.000 0.432 114 Y N -1.327 118.956 120.300 -0.028 0.000 2.200 114 Y HA -0.221 4.331 4.550 0.003 0.000 0.290 114 Y C 2.374 178.302 175.900 0.046 0.000 1.137 114 Y CA 1.944 60.081 58.100 0.061 0.000 1.163 114 Y CB -0.157 38.395 38.460 0.153 0.000 0.988 114 Y HN -0.007 nan 8.280 nan 0.000 0.518 115 V N 0.275 120.313 119.914 0.206 0.000 2.255 115 V HA -0.407 3.715 4.120 0.003 0.000 0.247 115 V C 2.603 178.711 176.094 0.023 0.000 1.051 115 V CA 1.815 64.185 62.300 0.116 0.000 1.018 115 V CB -1.649 30.221 31.823 0.077 0.000 0.641 115 V HN 0.570 nan 8.190 nan 0.000 0.445 116 A N 0.773 123.569 122.820 -0.040 0.000 1.852 116 A HA -0.254 4.067 4.320 0.003 0.000 0.217 116 A C 1.725 179.295 177.584 -0.024 0.000 1.215 116 A CA 2.299 54.306 52.037 -0.049 0.000 0.641 116 A CB -0.379 18.567 19.000 -0.088 0.000 0.838 116 A HN 0.774 nan 8.150 nan 0.000 0.450 117 E N -0.968 119.211 120.200 -0.034 0.000 3.191 117 E HA 0.388 4.739 4.350 0.003 0.000 0.192 117 E C 0.375 176.954 176.600 -0.035 0.000 0.972 117 E CA 0.067 56.475 56.400 0.014 0.000 1.266 117 E CB -0.134 29.611 29.700 0.075 0.000 1.076 117 E HN 0.436 nan 8.360 nan 0.000 0.462 118 G N 0.705 109.295 108.800 -0.350 0.000 2.522 118 G HA2 0.130 4.092 3.960 0.003 0.000 0.304 118 G HA3 0.130 4.092 3.960 0.003 0.000 0.304 118 G C -0.606 174.074 174.900 -0.366 0.000 1.210 118 G CA -0.435 44.095 45.100 -0.950 0.000 0.960 118 G HN 0.108 nan 8.290 nan 0.000 0.497 119 D N -0.229 119.981 120.400 -0.317 0.000 2.325 119 D HA 0.160 4.802 4.640 0.003 0.000 0.251 119 D C 0.749 177.155 176.300 0.177 0.000 1.196 119 D CA -0.406 53.684 54.000 0.150 0.000 0.866 119 D CB 1.222 42.102 40.800 0.133 0.000 1.101 119 D HN 0.036 nan 8.370 nan 0.000 0.476 120 K N 1.857 122.364 120.400 0.178 0.000 2.361 120 K HA -0.021 4.300 4.320 0.003 0.000 0.196 120 K C 1.804 178.505 176.600 0.168 0.000 1.039 120 K CA 0.561 56.959 56.287 0.186 0.000 1.001 120 K CB -0.345 32.230 32.500 0.125 0.000 0.795 120 K HN 0.616 nan 8.250 nan 0.000 0.495 121 T N -0.785 113.861 114.554 0.153 0.000 3.023 121 T HA -0.017 4.334 4.350 0.003 0.000 0.266 121 T C 1.236 176.016 174.700 0.133 0.000 1.093 121 T CA 0.340 62.514 62.100 0.123 0.000 1.129 121 T CB -0.530 68.402 68.868 0.107 0.000 0.899 121 T HN 0.232 nan 8.240 nan 0.000 0.491 122 L N -0.342 120.988 121.223 0.178 0.000 4.107 122 L HA -0.325 4.017 4.340 0.003 0.000 0.437 122 L C 1.559 178.506 176.870 0.127 0.000 1.128 122 L CA 1.227 56.175 54.840 0.179 0.000 0.980 122 L CB -1.999 40.162 42.059 0.171 0.000 1.878 122 L HN 0.352 nan 8.230 nan 0.000 1.047 123 K N 0.355 120.821 120.400 0.109 0.000 2.147 123 K HA -0.002 4.319 4.320 0.003 0.000 0.205 123 K C 0.814 177.465 176.600 0.086 0.000 1.049 123 K CA 1.270 57.610 56.287 0.088 0.000 0.936 123 K CB -0.034 32.513 32.500 0.079 0.000 0.722 123 K HN 0.487 nan 8.250 nan 0.000 0.446 124 R N 0.372 120.933 120.500 0.102 0.000 2.725 124 R HA 0.405 4.747 4.340 0.003 0.000 0.277 124 R C -1.046 175.313 176.300 0.098 0.000 0.987 124 R CA -0.632 55.516 56.100 0.079 0.000 0.901 124 R CB 1.722 32.064 30.300 0.071 0.000 1.207 124 R HN -0.079 nan 8.270 nan 0.000 0.463 125 L N 3.345 124.603 121.223 0.059 0.000 2.272 125 L HA 0.542 4.884 4.340 0.003 0.000 0.284 125 L C -0.135 176.686 176.870 -0.083 0.000 1.045 125 L CA -0.325 54.571 54.840 0.094 0.000 0.842 125 L CB 0.734 42.805 42.059 0.019 0.000 1.224 125 L HN 0.388 nan 8.230 nan 0.000 0.430 126 R N 4.029 124.413 120.500 -0.194 0.000 2.621 126 R HA 0.683 5.024 4.340 0.003 0.000 0.284 126 R C -1.197 174.638 176.300 -0.776 0.000 0.998 126 R CA -0.700 55.045 56.100 -0.591 0.000 0.895 126 R CB 2.911 32.643 30.300 -0.948 0.000 1.195 126 R HN 0.468 nan 8.270 nan 0.000 0.450 127 I N 2.218 122.398 120.570 -0.650 0.000 2.406 127 I HA 0.376 4.548 4.170 0.003 0.000 0.290 127 I C -0.404 175.438 176.117 -0.458 0.000 0.999 127 I CA -0.622 60.396 61.300 -0.470 0.000 1.124 127 I CB 1.382 39.279 38.000 -0.172 0.000 1.289 127 I HN 0.314 nan 8.210 nan 0.000 0.441 128 W N 5.530 126.780 121.300 -0.084 0.000 2.417 128 W HA 0.449 5.110 4.660 0.002 0.000 0.317 128 W C -0.004 176.503 176.519 -0.021 0.000 1.121 128 W CA -0.419 56.898 57.345 -0.047 0.000 1.208 128 W CB 1.572 30.998 29.460 -0.057 0.000 1.253 128 W HN 0.495 nan 8.180 nan 0.000 0.533 129 N N 1.236 120.071 118.700 0.224 0.000 2.815 129 N HA 0.040 4.781 4.740 0.003 0.000 0.253 129 N C 0.319 175.956 175.510 0.212 0.000 1.202 129 N CA -0.423 52.726 53.050 0.165 0.000 0.925 129 N CB 1.885 40.431 38.487 0.098 0.000 1.622 129 N HN 0.269 nan 8.380 nan 0.000 0.497 130 K N 0.047 120.552 120.400 0.175 0.000 2.288 130 K HA 0.018 4.339 4.320 0.003 0.000 0.201 130 K C 0.506 177.233 176.600 0.211 0.000 1.048 130 K CA 0.524 56.945 56.287 0.223 0.000 0.956 130 K CB 0.022 32.605 32.500 0.139 0.000 0.746 130 K HN 0.271 nan 8.250 nan 0.000 0.461 131 N N 2.229 120.988 118.700 0.099 0.000 2.605 131 N HA -0.034 4.707 4.740 0.003 0.000 0.258 131 N C 0.435 175.892 175.510 -0.087 0.000 1.156 131 N CA 0.338 53.396 53.050 0.013 0.000 1.008 131 N CB 0.673 39.163 38.487 0.006 0.000 1.354 131 N HN 0.081 nan 8.380 nan 0.000 0.509 132 K N 2.582 122.853 120.400 -0.215 0.000 2.097 132 K HA -0.079 4.242 4.320 0.003 0.000 0.205 132 K C 1.464 177.883 176.600 -0.303 0.000 1.050 132 K CA 1.077 57.078 56.287 -0.478 0.000 0.938 132 K CB 0.087 32.047 32.500 -0.899 0.000 0.718 132 K HN 0.481 nan 8.250 nan 0.000 0.442 133 A N 1.468 124.158 122.820 -0.215 0.000 1.933 133 A HA -0.160 4.161 4.320 0.003 0.000 0.218 133 A C 2.023 179.487 177.584 -0.200 0.000 1.175 133 A CA 1.266 53.191 52.037 -0.186 0.000 0.628 133 A CB -0.535 18.379 19.000 -0.143 0.000 0.814 133 A HN 0.382 nan 8.150 nan 0.000 0.444 134 L N -0.092 121.031 121.223 -0.167 0.000 1.994 134 L HA -0.100 4.242 4.340 0.003 0.000 0.208 134 L C 2.303 179.067 176.870 -0.176 0.000 1.071 134 L CA 1.810 56.554 54.840 -0.160 0.000 0.745 134 L CB -0.579 41.444 42.059 -0.060 0.000 0.892 134 L HN 0.403 nan 8.230 nan 0.000 0.431 135 L N -0.521 120.618 121.223 -0.140 0.000 2.127 135 L HA -0.184 4.158 4.340 0.003 0.000 0.211 135 L C 2.587 179.349 176.870 -0.180 0.000 1.089 135 L CA 1.111 55.871 54.840 -0.133 0.000 0.757 135 L CB -0.841 41.148 42.059 -0.117 0.000 0.899 135 L HN 0.361 nan 8.230 nan 0.000 0.434 136 E N 0.319 120.392 120.200 -0.212 0.000 2.150 136 E HA -0.177 4.174 4.350 0.003 0.000 0.193 136 E C 2.276 178.716 176.600 -0.267 0.000 0.985 136 E CA 1.164 57.440 56.400 -0.206 0.000 0.814 136 E CB -0.119 29.467 29.700 -0.191 0.000 0.752 136 E HN 0.555 nan 8.360 nan 0.000 0.466 137 I N 0.614 120.958 120.570 -0.377 0.000 2.142 137 I HA -0.247 3.924 4.170 0.003 0.000 0.240 137 I C 2.496 178.094 176.117 -0.866 0.000 1.078 137 I CA 0.767 61.681 61.300 -0.644 0.000 1.343 137 I CB -0.320 37.216 38.000 -0.773 0.000 1.046 137 I HN -0.091 nan 8.210 nan 0.000 0.405 138 V N -0.070 119.475 119.914 -0.616 0.000 2.324 138 V HA -0.353 3.769 4.120 0.003 0.000 0.250 138 V C 2.612 178.669 176.094 -0.062 0.000 1.060 138 V CA 2.301 64.448 62.300 -0.254 0.000 1.042 138 V CB -0.680 31.148 31.823 0.009 0.000 0.650 138 V HN 0.481 nan 8.190 nan 0.000 0.450 139 S N -0.783 114.852 115.700 -0.108 0.000 2.383 139 S HA -0.235 4.237 4.470 0.003 0.000 0.229 139 S C 2.145 176.741 174.600 -0.007 0.000 1.030 139 S CA 1.834 60.004 58.200 -0.049 0.000 1.002 139 S CB -0.196 62.958 63.200 -0.078 0.000 0.829 139 S HN 0.608 nan 8.310 nan 0.000 0.467 140 R N -0.895 119.572 120.500 -0.054 0.000 2.093 140 R HA 0.016 4.357 4.340 0.003 0.000 0.224 140 R C 2.143 178.561 176.300 0.197 0.000 1.101 140 R CA 1.289 57.404 56.100 0.025 0.000 0.979 140 R CB -0.297 29.983 30.300 -0.033 0.000 0.877 140 R HN 0.442 nan 8.270 nan 0.000 0.441 141 W N 1.287 122.609 121.300 0.037 0.000 2.335 141 W HA -0.112 4.549 4.660 0.002 0.000 0.311 141 W C 1.909 178.473 176.519 0.074 0.000 1.213 141 W CA 0.755 58.138 57.345 0.063 0.000 1.274 141 W CB -1.000 28.517 29.460 0.095 0.000 1.148 141 W HN 0.075 nan 8.180 nan 0.000 0.498 142 L N -0.074 121.343 121.223 0.324 0.000 2.083 142 L HA -0.241 4.101 4.340 0.003 0.000 0.209 142 L C 1.935 178.892 176.870 0.146 0.000 1.083 142 L CA 1.567 56.537 54.840 0.217 0.000 0.752 142 L CB -0.926 41.227 42.059 0.157 0.000 0.899 142 L HN 0.019 nan 8.230 nan 0.000 0.433 143 N N -0.062 118.709 118.700 0.117 0.000 2.166 143 N HA -0.216 4.526 4.740 0.003 0.000 0.186 143 N C 1.642 177.207 175.510 0.091 0.000 1.019 143 N CA 1.223 54.323 53.050 0.084 0.000 0.856 143 N CB -0.132 38.391 38.487 0.060 0.000 0.993 143 N HN 0.223 nan 8.380 nan 0.000 0.426 144 N N 0.639 119.410 118.700 0.119 0.000 2.309 144 N HA -0.023 4.718 4.740 0.003 0.000 0.182 144 N C 0.876 176.438 175.510 0.087 0.000 1.018 144 N CA 0.755 53.866 53.050 0.101 0.000 0.876 144 N CB 0.007 38.566 38.487 0.120 0.000 0.972 144 N HN 0.230 nan 8.380 nan 0.000 0.434 145 L N -1.119 120.168 121.223 0.106 0.000 2.591 145 L HA 0.290 4.631 4.340 0.003 0.000 0.228 145 L C 1.086 178.008 176.870 0.087 0.000 1.133 145 L CA 0.305 55.200 54.840 0.093 0.000 0.880 145 L CB -0.253 41.876 42.059 0.117 0.000 1.033 145 L HN 0.288 nan 8.230 nan 0.000 0.450 146 G N 0.379 109.227 108.800 0.080 0.000 2.147 146 G HA2 -0.233 3.729 3.960 0.003 0.000 0.244 146 G HA3 -0.233 3.729 3.960 0.003 0.000 0.244 146 G C 0.001 174.945 174.900 0.072 0.000 1.005 146 G CA -0.001 45.139 45.100 0.066 0.000 0.713 146 G HN 0.121 nan 8.290 nan 0.000 0.515 147 V N 1.262 121.228 119.914 0.086 0.000 2.293 147 V HA 0.410 4.532 4.120 0.003 0.000 0.275 147 V C 1.019 177.137 176.094 0.041 0.000 1.021 147 V CA -0.774 61.575 62.300 0.082 0.000 0.815 147 V CB 0.965 32.871 31.823 0.138 0.000 1.025 147 V HN 0.426 nan 8.190 nan 0.000 0.448 148 R N 3.968 124.483 120.500 0.024 0.000 2.594 148 R HA 0.452 4.794 4.340 0.003 0.000 0.272 148 R C 0.061 176.349 176.300 -0.019 0.000 1.074 148 R CA 0.051 56.155 56.100 0.008 0.000 1.105 148 R CB 0.540 30.846 30.300 0.010 0.000 1.008 148 R HN 1.003 nan 8.270 nan 0.000 0.472 149 N N -1.349 117.338 118.700 -0.021 0.000 2.745 149 N HA 0.306 5.048 4.740 0.003 0.000 0.256 149 N C -1.723 173.774 175.510 -0.023 0.000 1.268 149 N CA -0.993 52.031 53.050 -0.043 0.000 0.887 149 N CB 1.890 40.336 38.487 -0.069 0.000 1.575 149 N HN 0.493 nan 8.380 nan 0.000 0.496 150 T N -1.274 113.270 114.554 -0.017 0.000 2.907 150 T HA 0.676 5.028 4.350 0.003 0.000 0.292 150 T C -0.528 174.183 174.700 0.018 0.000 1.043 150 T CA -0.763 61.346 62.100 0.015 0.000 1.003 150 T CB 0.947 69.846 68.868 0.051 0.000 1.084 150 T HN 0.510 nan 8.240 nan 0.000 0.483 151 I N 3.705 124.295 120.570 0.035 0.000 2.404 151 I HA 0.484 4.656 4.170 0.003 0.000 0.293 151 I C 0.089 176.309 176.117 0.171 0.000 0.992 151 I CA -0.865 60.460 61.300 0.041 0.000 1.149 151 I CB 1.283 39.269 38.000 -0.024 0.000 1.315 151 I HN 0.838 nan 8.210 nan 0.000 0.446 152 H N 5.137 124.287 119.070 0.133 0.000 2.985 152 H HA 0.384 4.941 4.556 0.003 0.000 0.360 152 H C -1.483 173.988 175.328 0.238 0.000 1.221 152 H CA -1.251 54.907 56.048 0.184 0.000 1.121 152 H CB 1.923 31.749 29.762 0.106 0.000 1.854 152 H HN 0.461 nan 8.280 nan 0.000 0.551 153 L N 2.438 123.766 121.223 0.175 0.000 2.565 153 L HA 0.044 4.386 4.340 0.003 0.000 0.275 153 L C 0.721 177.625 176.870 0.057 0.000 1.137 153 L CA 0.528 55.240 54.840 -0.213 0.000 0.915 153 L CB -0.234 41.604 42.059 -0.369 0.000 1.232 153 L HN 0.748 nan 8.230 nan 0.000 0.473 154 D N 1.974 122.321 120.400 -0.088 0.000 2.202 154 D HA -0.070 4.571 4.640 0.003 0.000 0.214 154 D C -0.050 176.331 176.300 0.135 0.000 0.967 154 D CA 0.800 54.822 54.000 0.038 0.000 0.871 154 D CB 0.336 41.165 40.800 0.048 0.000 1.020 154 D HN 0.621 nan 8.370 nan 0.000 0.474 155 D N -0.705 119.755 120.400 0.100 0.000 2.412 155 D HA 0.093 4.734 4.640 0.003 0.000 0.224 155 D C 0.638 177.014 176.300 0.127 0.000 1.093 155 D CA -0.121 53.941 54.000 0.102 0.000 0.850 155 D CB 0.236 41.094 40.800 0.097 0.000 1.046 155 D HN 0.310 nan 8.370 nan 0.000 0.507 156 H N 2.621 121.656 119.070 -0.058 0.000 2.428 156 H HA -0.006 4.551 4.556 0.003 0.000 0.296 156 H C 1.457 176.718 175.328 -0.111 0.000 1.062 156 H CA 0.506 56.505 56.048 -0.082 0.000 1.350 156 H CB 0.834 30.563 29.762 -0.056 0.000 1.403 156 H HN 0.322 nan 8.280 nan 0.000 0.533 157 R N 0.057 120.544 120.500 -0.020 0.000 2.105 157 R HA -0.102 4.240 4.340 0.003 0.000 0.239 157 R C 1.035 177.080 176.300 -0.425 0.000 1.135 157 R CA 1.156 57.106 56.100 -0.249 0.000 0.967 157 R CB -0.025 30.064 30.300 -0.353 0.000 0.861 157 R HN 0.511 nan 8.270 nan 0.000 0.442 158 H N -1.693 117.372 119.070 -0.009 0.000 2.893 158 H HA 0.209 4.767 4.556 0.003 0.000 0.270 158 H C 0.852 176.164 175.328 -0.027 0.000 1.095 158 H CA 0.564 56.602 56.048 -0.017 0.000 1.186 158 H CB 1.370 31.121 29.762 -0.019 0.000 1.562 158 H HN 0.424 nan 8.280 nan 0.000 0.536 159 G N 1.785 110.589 108.800 0.007 0.000 2.221 159 G HA2 -0.268 3.694 3.960 0.003 0.000 0.265 159 G HA3 -0.268 3.694 3.960 0.003 0.000 0.265 159 G C 0.046 174.891 174.900 -0.092 0.000 1.041 159 G CA 0.444 45.497 45.100 -0.079 0.000 0.807 159 G HN 0.199 nan 8.290 nan 0.000 0.502 160 V N 0.970 120.853 119.914 -0.051 0.000 2.348 160 V HA 0.470 4.591 4.120 0.003 0.000 0.270 160 V C 0.529 176.597 176.094 -0.043 0.000 1.037 160 V CA -0.973 61.347 62.300 0.034 0.000 0.872 160 V CB 0.319 32.203 31.823 0.101 0.000 1.002 160 V HN 0.289 nan 8.190 nan 0.000 0.464 161 Y N 3.302 123.639 120.300 0.061 0.000 2.300 161 Y HA 0.495 5.047 4.550 0.002 0.000 0.328 161 Y C 0.423 176.305 175.900 -0.030 0.000 1.270 161 Y CA -0.096 57.998 58.100 -0.011 0.000 1.352 161 Y CB 1.300 39.737 38.460 -0.038 0.000 1.286 161 Y HN 0.395 nan 8.280 nan 0.000 0.536 162 V N 4.074 123.955 119.914 -0.054 0.000 2.604 162 V HA 0.451 4.573 4.120 0.003 0.000 0.305 162 V C -1.221 174.736 176.094 -0.228 0.000 1.043 162 V CA -1.137 60.993 62.300 -0.285 0.000 0.888 162 V CB 1.771 33.323 31.823 -0.453 0.000 0.995 162 V HN 0.674 nan 8.190 nan 0.000 0.429 163 L N 5.855 126.929 121.223 -0.248 0.000 2.262 163 L HA 0.582 4.923 4.340 0.003 0.000 0.288 163 L C -0.250 176.472 176.870 -0.246 0.000 1.035 163 L CA -0.274 54.454 54.840 -0.186 0.000 0.820 163 L CB 0.991 42.965 42.059 -0.141 0.000 1.204 163 L HN 0.810 nan 8.230 nan 0.000 0.424 164 N N 4.560 123.157 118.700 -0.172 0.000 2.422 164 N HA 0.397 5.138 4.740 0.003 0.000 0.266 164 N C -0.900 174.521 175.510 -0.147 0.000 1.007 164 N CA -0.389 52.566 53.050 -0.159 0.000 0.941 164 N CB 0.985 39.434 38.487 -0.063 0.000 1.115 164 N HN 0.514 nan 8.380 nan 0.000 0.492 165 I N 1.914 122.359 120.570 -0.207 0.000 2.371 165 I HA 0.126 4.298 4.170 0.003 0.000 0.290 165 I C 0.685 176.725 176.117 -0.127 0.000 1.028 165 I CA -0.249 60.908 61.300 -0.239 0.000 1.345 165 I CB 1.251 38.928 38.000 -0.537 0.000 1.407 165 I HN 0.476 nan 8.210 nan 0.000 0.501 166 S N 5.961 121.615 115.700 -0.077 0.000 2.533 166 S HA 0.126 4.598 4.470 0.003 0.000 0.282 166 S C 1.233 175.826 174.600 -0.011 0.000 1.304 166 S CA -0.556 57.626 58.200 -0.030 0.000 1.063 166 S CB 0.375 63.568 63.200 -0.013 0.000 0.881 166 S HN 0.538 nan 8.310 nan 0.000 0.493 167 L N 5.303 126.528 121.223 0.004 0.000 2.465 167 L HA 0.062 4.403 4.340 0.003 0.000 0.224 167 L C 2.411 179.298 176.870 0.028 0.000 1.145 167 L CA 1.096 55.949 54.840 0.022 0.000 0.834 167 L CB -1.110 40.964 42.059 0.026 0.000 0.944 167 L HN 0.764 nan 8.230 nan 0.000 0.451 168 R N 0.227 120.740 120.500 0.021 0.000 2.103 168 R HA -0.169 4.173 4.340 0.003 0.000 0.242 168 R C 0.644 176.964 176.300 0.033 0.000 1.142 168 R CA 1.488 57.602 56.100 0.023 0.000 0.960 168 R CB -0.047 30.264 30.300 0.018 0.000 0.858 168 R HN 0.371 nan 8.270 nan 0.000 0.439 169 D N -0.471 119.953 120.400 0.040 0.000 2.427 169 D HA 0.009 4.651 4.640 0.003 0.000 0.224 169 D C 1.154 177.513 176.300 0.097 0.000 1.157 169 D CA -0.030 54.008 54.000 0.062 0.000 0.828 169 D CB 0.193 41.031 40.800 0.064 0.000 0.974 169 D HN 0.189 nan 8.370 nan 0.000 0.498 170 R N 0.861 121.412 120.500 0.085 0.000 2.094 170 R HA -0.157 4.184 4.340 0.003 0.000 0.239 170 R C 1.843 178.220 176.300 0.128 0.000 1.137 170 R CA 1.199 57.369 56.100 0.116 0.000 0.943 170 R CB -0.228 30.121 30.300 0.082 0.000 0.850 170 R HN 0.126 nan 8.270 nan 0.000 0.433 171 I N 0.924 121.543 120.570 0.081 0.000 2.226 171 I HA -0.267 3.904 4.170 0.003 0.000 0.245 171 I C 2.731 178.899 176.117 0.086 0.000 1.100 171 I CA 1.409 62.746 61.300 0.061 0.000 1.374 171 I CB -0.283 37.727 38.000 0.017 0.000 1.057 171 I HN 0.246 nan 8.210 nan 0.000 0.413 172 K N 0.447 120.904 120.400 0.095 0.000 2.063 172 K HA -0.243 4.078 4.320 0.003 0.000 0.208 172 K C 2.221 178.901 176.600 0.133 0.000 1.048 172 K CA 1.769 58.122 56.287 0.110 0.000 0.928 172 K CB -0.196 32.364 32.500 0.101 0.000 0.713 172 K HN 0.160 nan 8.250 nan 0.000 0.442 173 F N 0.911 120.872 119.950 0.019 0.000 2.113 173 F HA -0.176 4.352 4.527 0.003 0.000 0.297 173 F C 1.781 177.559 175.800 -0.037 0.000 1.103 173 F CA 1.124 59.119 58.000 -0.009 0.000 1.248 173 F CB -0.315 38.670 39.000 -0.025 0.000 0.999 173 F HN -0.225 nan 8.300 nan 0.000 0.475 174 V N 0.062 119.898 119.914 -0.130 0.000 2.307 174 V HA -0.302 3.819 4.120 0.003 0.000 0.245 174 V C 2.551 178.558 176.094 -0.145 0.000 1.045 174 V CA 2.344 64.511 62.300 -0.223 0.000 1.024 174 V CB -1.004 30.794 31.823 -0.042 0.000 0.651 174 V HN 0.486 nan 8.190 nan 0.000 0.449 175 H N -0.004 118.993 119.070 -0.122 0.000 2.333 175 H HA -0.119 4.439 4.556 0.003 0.000 0.302 175 H C 2.402 177.671 175.328 -0.097 0.000 1.075 175 H CA 1.924 57.921 56.048 -0.084 0.000 1.348 175 H CB 0.230 29.965 29.762 -0.045 0.000 1.393 175 H HN 0.394 nan 8.280 nan 0.000 0.509 176 T N 1.247 115.756 114.554 -0.076 0.000 2.857 176 T HA -0.042 4.310 4.350 0.003 0.000 0.266 176 T C 1.974 176.574 174.700 -0.167 0.000 1.048 176 T CA 1.005 63.041 62.100 -0.107 0.000 1.139 176 T CB 0.241 69.100 68.868 -0.015 0.000 0.874 176 T HN 0.221 nan 8.240 nan 0.000 0.455 177 I N -0.070 120.326 120.570 -0.290 0.000 3.132 177 I HA 0.199 4.370 4.170 0.003 0.000 0.255 177 I C 2.231 178.128 176.117 -0.367 0.000 1.118 177 I CA 0.609 61.708 61.300 -0.336 0.000 1.463 177 I CB -1.054 36.637 38.000 -0.516 0.000 1.356 177 I HN 0.177 nan 8.210 nan 0.000 0.463 178 L N 1.035 121.928 121.223 -0.550 0.000 2.056 178 L HA -0.124 4.218 4.340 0.003 0.000 0.207 178 L C 2.059 178.788 176.870 -0.235 0.000 1.078 178 L CA 1.733 56.328 54.840 -0.409 0.000 0.749 178 L CB -0.457 41.297 42.059 -0.508 0.000 0.901 178 L HN 0.321 nan 8.230 nan 0.000 0.433 179 S N -2.081 113.492 115.700 -0.212 0.000 2.575 179 S HA 0.076 4.548 4.470 0.003 0.000 0.237 179 S C 0.719 175.244 174.600 -0.126 0.000 0.975 179 S CA -0.483 57.629 58.200 -0.146 0.000 0.960 179 S CB 0.115 63.269 63.200 -0.077 0.000 0.822 179 S HN 0.199 nan 8.310 nan 0.000 0.472 180 S N 1.336 116.941 115.700 -0.159 0.000 2.563 180 S HA 0.008 4.480 4.470 0.003 0.000 0.294 180 S C 0.690 175.270 174.600 -0.034 0.000 1.279 180 S CA 0.049 58.184 58.200 -0.108 0.000 1.069 180 S CB 0.085 63.212 63.200 -0.121 0.000 0.828 180 S HN 0.581 nan 8.310 nan 0.000 0.497 181 H N 3.261 122.226 119.070 -0.175 0.000 2.553 181 H HA 0.356 4.913 4.556 0.003 0.000 0.265 181 H C 0.332 175.582 175.328 -0.130 0.000 0.964 181 H CA -0.174 55.789 56.048 -0.142 0.000 1.156 181 H CB -0.092 29.598 29.762 -0.120 0.000 1.411 181 H HN 0.457 nan 8.280 nan 0.000 0.558 182 L N 2.252 123.468 121.223 -0.013 0.000 2.628 182 L HA -0.163 4.179 4.340 0.003 0.000 0.292 182 L C -0.009 176.817 176.870 -0.074 0.000 1.250 182 L CA 0.428 55.241 54.840 -0.045 0.000 0.892 182 L CB -0.157 41.869 42.059 -0.055 0.000 1.138 182 L HN 0.666 nan 8.230 nan 0.000 0.502 183 N N 1.820 120.480 118.700 -0.066 0.000 2.614 183 N HA -0.150 4.592 4.740 0.003 0.000 0.276 183 N C -2.586 172.845 175.510 -0.132 0.000 1.119 183 N CA 0.112 53.112 53.050 -0.083 0.000 0.742 183 N CB -1.381 37.069 38.487 -0.062 0.000 0.900 183 N HN 0.353 nan 8.380 nan 0.000 0.549 184 P HA 0.226 nan 4.420 nan 0.000 0.279 184 P C -0.051 177.126 177.300 -0.204 0.000 1.276 184 P CA -0.853 62.146 63.100 -0.167 0.000 0.801 184 P CB 0.848 32.469 31.700 -0.131 0.000 1.127 185 L N 2.154 123.257 121.223 -0.200 0.000 2.281 185 L HA 0.422 4.764 4.340 0.003 0.000 0.285 185 L C -2.153 174.582 176.870 -0.225 0.000 1.074 185 L CA -1.550 53.145 54.840 -0.242 0.000 0.817 185 L CB 0.380 42.344 42.059 -0.158 0.000 1.168 185 L HN 0.260 nan 8.230 nan 0.000 0.434 186 P HA 0.521 nan 4.420 nan 0.000 0.300 186 P C -2.409 174.793 177.300 -0.163 0.000 1.326 186 P CA -1.119 61.813 63.100 -0.280 0.000 0.844 186 P CB 0.555 31.976 31.700 -0.464 0.000 0.992 187 P HA 0.000 nan 4.420 nan 0.000 0.216 187 P CA 0.000 63.058 63.100 -0.070 0.000 0.800 187 P CB 0.000 31.668 31.700 -0.053 0.000 0.726