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_F 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 LPPEAAALEH H 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 0.000 176.610 176.600 0.016 0.000 1.382 5 E CA 0.000 56.401 56.400 0.002 0.000 0.976 5 E CB 0.000 29.700 29.700 0.000 0.000 0.812 6 N N 2.529 121.252 118.700 0.038 0.000 2.036 6 N HA -0.159 4.581 4.740 -0.001 0.000 0.195 6 N C 1.417 177.005 175.510 0.130 0.000 1.037 6 N CA 2.117 55.203 53.050 0.060 0.000 0.855 6 N CB -0.050 38.489 38.487 0.088 0.000 1.033 6 N HN 0.361 nan 8.380 nan 0.000 0.423 7 V N 0.629 120.644 119.914 0.167 0.000 2.358 7 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 7 V C 2.408 178.581 176.094 0.130 0.000 1.047 7 V CA 2.007 64.413 62.300 0.177 0.000 1.035 7 V CB -0.831 31.042 31.823 0.083 0.000 0.658 7 V HN 0.530 nan 8.190 nan 0.000 0.452 8 S N 0.602 116.343 115.700 0.068 0.000 2.428 8 S HA -0.017 4.452 4.470 -0.001 0.000 0.230 8 S C 2.018 176.616 174.600 -0.004 0.000 1.014 8 S CA 1.129 59.337 58.200 0.013 0.000 0.957 8 S CB -0.419 62.744 63.200 -0.062 0.000 0.784 8 S HN 0.514 nan 8.310 nan 0.000 0.499 9 G N 1.829 110.640 108.800 0.020 0.000 2.394 9 G HA2 0.025 3.985 3.960 -0.001 0.000 0.214 9 G HA3 0.025 3.985 3.960 -0.001 0.000 0.214 9 G C 1.360 176.328 174.900 0.113 0.000 1.176 9 G CA 0.727 45.845 45.100 0.030 0.000 0.786 9 G HN 0.529 nan 8.290 nan 0.000 0.533 10 I N 1.194 121.845 120.570 0.136 0.000 2.226 10 I HA -0.168 4.002 4.170 -0.001 0.000 0.245 10 I C 3.038 179.343 176.117 0.314 0.000 1.100 10 I CA 1.044 62.472 61.300 0.212 0.000 1.374 10 I CB -0.110 38.020 38.000 0.217 0.000 1.057 10 I HN 0.071 nan 8.210 nan 0.000 0.413 11 S N 0.569 116.446 115.700 0.294 0.000 2.359 11 S HA -0.264 4.206 4.470 -0.001 0.000 0.223 11 S C 2.265 177.130 174.600 0.441 0.000 1.039 11 S CA 1.598 60.041 58.200 0.406 0.000 1.042 11 S CB -0.537 62.843 63.200 0.300 0.000 0.915 11 S HN 0.571 nan 8.310 nan 0.000 0.439 12 A N 0.225 123.206 122.820 0.269 0.000 1.933 12 A HA -0.120 4.200 4.320 -0.001 0.000 0.218 12 A C 1.974 179.814 177.584 0.425 0.000 1.175 12 A CA 1.647 53.881 52.037 0.329 0.000 0.628 12 A CB -0.924 18.122 19.000 0.077 0.000 0.814 12 A HN 0.592 nan 8.150 nan 0.000 0.444 13 Y N 0.461 120.886 120.300 0.207 0.000 2.145 13 Y HA -0.150 4.400 4.550 -0.001 0.000 0.286 13 Y C 1.954 177.914 175.900 0.099 0.000 1.145 13 Y CA 1.878 60.057 58.100 0.132 0.000 1.148 13 Y CB -0.336 38.178 38.460 0.089 0.000 0.981 13 Y HN 0.214 nan 8.280 nan 0.000 0.507 14 L N -0.872 120.422 121.223 0.119 0.000 2.083 14 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 14 L C 2.389 179.163 176.870 -0.161 0.000 1.083 14 L CA 1.008 55.833 54.840 -0.025 0.000 0.752 14 L CB -0.691 41.480 42.059 0.187 0.000 0.899 14 L HN 0.297 nan 8.230 nan 0.000 0.433 15 L N 0.200 121.449 121.223 0.043 0.000 2.046 15 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 15 L C 2.409 179.292 176.870 0.022 0.000 1.077 15 L CA 2.104 56.996 54.840 0.087 0.000 0.747 15 L CB -1.096 41.259 42.059 0.493 0.000 0.896 15 L HN 0.164 nan 8.230 nan 0.000 0.432 16 G N -0.396 108.298 108.800 -0.176 0.000 2.476 16 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 16 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 16 G C 1.587 176.235 174.900 -0.420 0.000 1.164 16 G CA 1.344 46.015 45.100 -0.715 0.000 0.768 16 G HN 0.452 nan 8.290 nan 0.000 0.560 17 L N -0.073 120.927 121.223 -0.373 0.000 2.056 17 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 17 L C 2.858 179.610 176.870 -0.197 0.000 1.078 17 L CA 0.611 55.282 54.840 -0.281 0.000 0.749 17 L CB -0.352 41.529 42.059 -0.298 0.000 0.901 17 L HN 0.197 nan 8.230 nan 0.000 0.433 18 I N -0.608 119.830 120.570 -0.221 0.000 2.202 18 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 18 I C 2.371 178.404 176.117 -0.140 0.000 1.091 18 I CA 1.005 62.179 61.300 -0.210 0.000 1.368 18 I CB -0.175 37.618 38.000 -0.345 0.000 1.058 18 I HN 0.155 nan 8.210 nan 0.000 0.410 19 I N 0.957 121.467 120.570 -0.099 0.000 2.252 19 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 19 I C 2.548 178.640 176.117 -0.042 0.000 1.102 19 I CA 1.611 62.893 61.300 -0.030 0.000 1.385 19 I CB -1.960 36.097 38.000 0.095 0.000 1.064 19 I HN 0.215 nan 8.210 nan 0.000 0.414 20 G N 0.045 108.793 108.800 -0.087 0.000 2.496 20 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.214 20 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.214 20 G C 1.055 175.929 174.900 -0.043 0.000 1.234 20 G CA 0.619 45.679 45.100 -0.067 0.000 0.807 20 G HN 0.283 nan 8.290 nan 0.000 0.543 21 D N -0.193 120.176 120.400 -0.053 0.000 2.402 21 D HA 0.368 5.008 4.640 -0.001 0.000 0.216 21 D C 1.051 177.351 176.300 -0.000 0.000 1.128 21 D CA 0.538 54.524 54.000 -0.023 0.000 0.833 21 D CB 0.970 41.756 40.800 -0.024 0.000 0.971 21 D HN 0.344 nan 8.370 nan 0.000 0.503 22 G N -1.218 107.577 108.800 -0.008 0.000 3.111 22 G HA2 0.639 4.598 3.960 -0.001 0.000 0.158 22 G HA3 0.639 4.598 3.960 -0.001 0.000 0.158 22 G C -0.155 174.748 174.900 0.004 0.000 1.161 22 G CA 0.045 45.165 45.100 0.034 0.000 1.025 22 G HN 0.266 nan 8.290 nan 0.000 0.619 23 G N -1.587 107.133 108.800 -0.134 0.000 2.320 23 G HA2 0.488 4.448 3.960 -0.001 0.000 0.296 23 G HA3 0.488 4.448 3.960 -0.001 0.000 0.296 23 G C -2.104 172.354 174.900 -0.738 0.000 1.306 23 G CA -0.773 44.064 45.100 -0.439 0.000 0.836 23 G HN 0.758 nan 8.290 nan 0.000 0.517 24 L N 0.765 121.513 121.223 -0.791 0.000 2.342 24 L HA 0.538 4.878 4.340 -0.001 0.000 0.276 24 L C -1.343 175.325 176.870 -0.337 0.000 0.997 24 L CA -0.751 53.849 54.840 -0.400 0.000 0.838 24 L CB 1.492 43.406 42.059 -0.242 0.000 1.224 24 L HN 0.502 nan 8.230 nan 0.000 0.416 25 Y N 2.180 122.642 120.300 0.270 0.000 2.341 25 Y HA 0.399 4.948 4.550 -0.001 0.000 0.338 25 Y C 0.029 175.782 175.900 -0.245 0.000 0.965 25 Y CA -1.005 57.131 58.100 0.059 0.000 1.108 25 Y CB 1.669 40.128 38.460 -0.001 0.000 1.180 25 Y HN 0.363 nan 8.280 nan 0.000 0.458 26 K N 4.636 124.907 120.400 -0.215 0.000 2.316 26 K HA 0.481 4.801 4.320 -0.001 0.000 0.267 26 K C -1.605 174.743 176.600 -0.420 0.000 1.025 26 K CA -0.442 55.487 56.287 -0.597 0.000 0.896 26 K CB 0.510 32.709 32.500 -0.502 0.000 1.124 26 K HN 0.569 nan 8.250 nan 0.000 0.451 27 L N 3.940 124.823 121.223 -0.565 0.000 2.325 27 L HA 0.500 4.839 4.340 -0.001 0.000 0.278 27 L C -0.062 176.394 176.870 -0.690 0.000 1.023 27 L CA -0.675 53.839 54.840 -0.543 0.000 0.811 27 L CB 1.491 43.183 42.059 -0.613 0.000 1.249 27 L HN 0.604 nan 8.230 nan 0.000 0.431 28 K N 2.770 122.855 120.400 -0.524 0.000 2.270 28 K HA 0.591 4.911 4.320 -0.001 0.000 0.255 28 K C -1.254 175.150 176.600 -0.326 0.000 0.936 28 K CA -0.644 55.394 56.287 -0.416 0.000 0.809 28 K CB 2.436 34.818 32.500 -0.195 0.000 1.131 28 K HN 0.253 nan 8.250 nan 0.000 0.427 29 Y N 0.318 120.583 120.300 -0.058 0.000 2.662 29 Y HA 0.280 4.830 4.550 -0.000 0.000 0.335 29 Y C 0.386 176.269 175.900 -0.028 0.000 1.066 29 Y CA -1.517 56.558 58.100 -0.042 0.000 1.116 29 Y CB 0.850 39.286 38.460 -0.040 0.000 1.308 29 Y HN 0.384 nan 8.280 nan 0.000 0.502 30 K N 0.615 121.114 120.400 0.166 0.000 2.270 30 K HA 0.676 4.995 4.320 -0.001 0.000 0.276 30 K C -0.037 176.608 176.600 0.076 0.000 1.023 30 K CA -0.373 55.963 56.287 0.082 0.000 0.955 30 K CB 0.832 33.359 32.500 0.045 0.000 0.975 30 K HN 0.765 nan 8.250 nan 0.000 0.471 31 G N 1.190 110.021 108.800 0.053 0.000 2.788 31 G HA2 0.181 4.140 3.960 -0.001 0.000 0.293 31 G HA3 0.181 4.140 3.960 -0.001 0.000 0.293 31 G C -0.885 174.042 174.900 0.044 0.000 1.305 31 G CA -1.267 43.863 45.100 0.049 0.000 1.005 31 G HN 0.657 nan 8.290 nan 0.000 0.496 32 N N 0.721 119.443 118.700 0.037 0.000 3.059 32 N HA 0.116 4.855 4.740 -0.001 0.000 0.321 32 N C 0.534 176.067 175.510 0.038 0.000 1.224 32 N CA 0.150 53.220 53.050 0.032 0.000 1.197 32 N CB -0.020 38.481 38.487 0.024 0.000 1.453 32 N HN 0.250 nan 8.380 nan 0.000 0.544 33 R N 0.381 120.921 120.500 0.068 0.000 2.615 33 R HA 0.414 4.753 4.340 -0.001 0.000 0.270 33 R C 0.291 176.598 176.300 0.011 0.000 1.081 33 R CA -0.111 56.049 56.100 0.099 0.000 1.154 33 R CB 0.730 31.148 30.300 0.197 0.000 1.063 33 R HN 0.399 nan 8.270 nan 0.000 0.519 34 S N -0.286 115.391 115.700 -0.039 0.000 2.656 34 S HA 0.511 4.980 4.470 -0.001 0.000 0.273 34 S C -1.224 173.209 174.600 -0.279 0.000 1.168 34 S CA -1.026 56.984 58.200 -0.316 0.000 0.817 34 S CB 2.614 65.667 63.200 -0.245 0.000 1.146 34 S HN 0.687 nan 8.310 nan 0.000 0.475 35 E N -0.491 119.385 120.200 -0.540 0.000 2.390 35 E HA 0.504 4.854 4.350 -0.001 0.000 0.280 35 E C -2.272 173.965 176.600 -0.604 0.000 0.992 35 E CA -0.670 55.551 56.400 -0.299 0.000 0.790 35 E CB 1.689 31.352 29.700 -0.063 0.000 1.248 35 E HN 0.701 nan 8.360 nan 0.000 0.447 36 Y N 1.497 121.711 120.300 -0.142 0.000 2.326 36 Y HA 0.503 5.052 4.550 -0.001 0.000 0.329 36 Y C -0.093 175.787 175.900 -0.032 0.000 0.973 36 Y CA -0.882 57.059 58.100 -0.264 0.000 1.162 36 Y CB 1.758 40.026 38.460 -0.319 0.000 1.147 36 Y HN 0.177 nan 8.280 nan 0.000 0.456 37 R N 2.112 122.702 120.500 0.150 0.000 2.599 37 R HA 0.737 5.076 4.340 -0.001 0.000 0.295 37 R C -1.482 174.977 176.300 0.263 0.000 0.963 37 R CA -1.126 55.118 56.100 0.241 0.000 0.883 37 R CB 2.472 32.935 30.300 0.272 0.000 1.171 37 R HN 0.376 nan 8.270 nan 0.000 0.450 38 V N 3.837 123.880 119.914 0.216 0.000 2.347 38 V HA 0.388 4.507 4.120 -0.001 0.000 0.280 38 V C -0.372 175.770 176.094 0.080 0.000 1.021 38 V CA -0.650 61.723 62.300 0.123 0.000 0.847 38 V CB 1.647 33.587 31.823 0.195 0.000 0.990 38 V HN 0.443 nan 8.190 nan 0.000 0.444 39 V N 6.616 126.540 119.914 0.017 0.000 2.656 39 V HA 0.579 4.699 4.120 -0.001 0.000 0.307 39 V C -0.485 175.615 176.094 0.010 0.000 1.051 39 V CA -0.455 61.893 62.300 0.081 0.000 0.893 39 V CB 2.230 34.208 31.823 0.260 0.000 0.999 39 V HN 0.717 nan 8.190 nan 0.000 0.426 40 I N 3.933 124.518 120.570 0.024 0.000 2.447 40 I HA 0.527 4.696 4.170 -0.001 0.000 0.287 40 I C 0.136 176.282 176.117 0.048 0.000 1.023 40 I CA -0.369 60.935 61.300 0.007 0.000 1.083 40 I CB 2.361 40.347 38.000 -0.024 0.000 1.245 40 I HN 0.718 nan 8.210 nan 0.000 0.434 41 T N 2.138 116.722 114.554 0.050 0.000 2.925 41 T HA 0.798 5.148 4.350 -0.001 0.000 0.285 41 T C -0.625 174.111 174.700 0.061 0.000 1.021 41 T CA -0.688 61.452 62.100 0.067 0.000 1.042 41 T CB 2.414 71.316 68.868 0.057 0.000 1.037 41 T HN 0.542 nan 8.240 nan 0.000 0.481 42 Q N -0.082 119.772 119.800 0.090 0.000 2.503 42 Q HA 0.317 4.656 4.340 -0.001 0.000 0.268 42 Q C 0.365 176.444 176.000 0.132 0.000 0.982 42 Q CA -0.689 55.166 55.803 0.086 0.000 0.907 42 Q CB 2.038 30.821 28.738 0.076 0.000 1.467 42 Q HN 0.773 nan 8.270 nan 0.000 0.394 43 K N 0.889 121.350 120.400 0.102 0.000 2.026 43 K HA 0.035 4.355 4.320 -0.001 0.000 0.208 43 K C 0.252 176.956 176.600 0.174 0.000 1.048 43 K CA 1.111 57.478 56.287 0.133 0.000 0.929 43 K CB -0.068 32.476 32.500 0.073 0.000 0.713 43 K HN 0.506 nan 8.250 nan 0.000 0.439 44 S N 1.414 117.166 115.700 0.087 0.000 2.466 44 S HA -0.036 4.434 4.470 -0.001 0.000 0.286 44 S C 0.805 175.358 174.600 -0.077 0.000 1.221 44 S CA -0.094 58.119 58.200 0.022 0.000 1.091 44 S CB 0.735 63.943 63.200 0.013 0.000 0.956 44 S HN 0.335 nan 8.310 nan 0.000 0.501 45 E N 4.134 124.169 120.200 -0.274 0.000 2.150 45 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 45 E C 1.218 177.656 176.600 -0.269 0.000 0.985 45 E CA 1.027 57.076 56.400 -0.585 0.000 0.814 45 E CB 0.027 29.140 29.700 -0.978 0.000 0.752 45 E HN 0.692 nan 8.360 nan 0.000 0.466 46 N N 0.706 119.315 118.700 -0.150 0.000 2.106 46 N HA -0.167 4.573 4.740 -0.001 0.000 0.188 46 N C 1.827 177.321 175.510 -0.027 0.000 1.029 46 N CA 0.651 53.655 53.050 -0.075 0.000 0.848 46 N CB -0.421 38.038 38.487 -0.047 0.000 1.007 46 N HN 0.152 nan 8.380 nan 0.000 0.423 47 L N 1.000 122.219 121.223 -0.007 0.000 2.079 47 L HA -0.019 4.320 4.340 -0.001 0.000 0.210 47 L C 1.956 178.874 176.870 0.080 0.000 1.081 47 L CA 1.181 56.054 54.840 0.055 0.000 0.752 47 L CB -0.256 41.836 42.059 0.055 0.000 0.896 47 L HN 0.152 nan 8.230 nan 0.000 0.433 48 I N -0.864 119.719 120.570 0.021 0.000 2.193 48 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 48 I C 2.342 178.465 176.117 0.010 0.000 1.084 48 I CA 1.359 62.671 61.300 0.021 0.000 1.365 48 I CB -0.253 37.747 38.000 0.001 0.000 1.064 48 I HN 0.235 nan 8.210 nan 0.000 0.410 49 K N 0.146 120.529 120.400 -0.029 0.000 2.155 49 K HA -0.150 4.170 4.320 -0.001 0.000 0.203 49 K C 1.990 178.591 176.600 0.002 0.000 1.052 49 K CA 1.162 57.437 56.287 -0.020 0.000 0.948 49 K CB 0.010 32.481 32.500 -0.050 0.000 0.728 49 K HN 0.461 nan 8.250 nan 0.000 0.448 50 Q N -1.449 118.361 119.800 0.017 0.000 2.390 50 Q HA -0.041 4.298 4.340 -0.001 0.000 0.216 50 Q C 1.696 177.745 176.000 0.081 0.000 0.916 50 Q CA 0.647 56.470 55.803 0.034 0.000 0.911 50 Q CB 0.199 28.951 28.738 0.024 0.000 1.035 50 Q HN 0.335 nan 8.270 nan 0.000 0.541 51 H N 0.326 119.401 119.070 0.009 0.000 2.361 51 H HA 0.162 4.717 4.556 -0.001 0.000 0.308 51 H C 1.686 177.056 175.328 0.071 0.000 1.053 51 H CA 1.069 57.136 56.048 0.032 0.000 1.377 51 H CB 0.259 30.048 29.762 0.044 0.000 1.434 51 H HN 0.029 nan 8.280 nan 0.000 0.548 52 I N 0.126 120.693 120.570 -0.005 0.000 2.296 52 I HA -0.039 4.130 4.170 -0.001 0.000 0.242 52 I C 2.615 178.727 176.117 -0.009 0.000 1.087 52 I CA 0.906 62.185 61.300 -0.035 0.000 1.393 52 I CB -0.355 37.670 38.000 0.041 0.000 1.093 52 I HN 0.352 nan 8.210 nan 0.000 0.421 53 A N 1.346 124.175 122.820 0.016 0.000 1.933 53 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 53 A C -0.086 177.521 177.584 0.038 0.000 1.175 53 A CA 1.674 53.731 52.037 0.033 0.000 0.628 53 A CB -1.883 17.135 19.000 0.031 0.000 0.814 53 A HN 0.275 nan 8.150 nan 0.000 0.444 54 P HA -0.071 nan 4.420 nan 0.000 0.221 54 P C 1.286 178.625 177.300 0.064 0.000 1.150 54 P CA 0.697 63.816 63.100 0.033 0.000 0.800 54 P CB -0.077 31.624 31.700 0.001 0.000 0.787 55 L N -2.259 118.986 121.223 0.037 0.000 2.131 55 L HA -0.050 4.290 4.340 -0.001 0.000 0.206 55 L C 2.412 179.391 176.870 0.182 0.000 1.087 55 L CA 1.050 55.946 54.840 0.094 0.000 0.767 55 L CB -0.717 41.368 42.059 0.044 0.000 0.917 55 L HN -0.006 nan 8.230 nan 0.000 0.441 56 M N -0.007 119.676 119.600 0.138 0.000 2.175 56 M HA -0.198 4.281 4.480 -0.001 0.000 0.264 56 M C 2.197 178.567 176.300 0.116 0.000 1.063 56 M CA 1.710 57.100 55.300 0.150 0.000 1.119 56 M CB -0.208 32.467 32.600 0.126 0.000 1.377 56 M HN 0.050 nan 8.290 nan 0.000 0.415 57 Q N -0.526 119.336 119.800 0.104 0.000 2.050 57 Q HA -0.185 4.154 4.340 -0.001 0.000 0.202 57 Q C 1.910 177.958 176.000 0.079 0.000 0.980 57 Q CA 2.254 58.104 55.803 0.077 0.000 0.840 57 Q CB -0.769 28.014 28.738 0.074 0.000 0.898 57 Q HN 0.597 nan 8.270 nan 0.000 0.424 58 F N 0.004 119.952 119.950 -0.003 0.000 2.120 58 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 58 F C 1.740 177.525 175.800 -0.026 0.000 1.095 58 F CA 1.652 59.644 58.000 -0.014 0.000 1.249 58 F CB -0.524 38.469 39.000 -0.013 0.000 0.995 58 F HN 0.296 nan 8.300 nan 0.000 0.480 59 L N 0.032 121.211 121.223 -0.073 0.000 2.044 59 L HA -0.129 4.211 4.340 -0.001 0.000 0.205 59 L C 2.158 178.880 176.870 -0.246 0.000 1.075 59 L CA 1.457 56.180 54.840 -0.195 0.000 0.747 59 L CB -0.986 41.068 42.059 -0.009 0.000 0.903 59 L HN 0.096 nan 8.230 nan 0.000 0.435 60 I N 0.489 120.982 120.570 -0.128 0.000 2.145 60 I HA -0.337 3.833 4.170 -0.001 0.000 0.244 60 I C 2.235 178.258 176.117 -0.157 0.000 1.075 60 I CA 1.407 62.639 61.300 -0.114 0.000 1.332 60 I CB -1.535 36.445 38.000 -0.034 0.000 1.033 60 I HN 0.338 nan 8.210 nan 0.000 0.410 61 D N 0.429 120.723 120.400 -0.177 0.000 2.084 61 D HA -0.151 4.489 4.640 -0.001 0.000 0.194 61 D C 2.136 178.283 176.300 -0.256 0.000 0.990 61 D CA 1.013 54.899 54.000 -0.189 0.000 0.826 61 D CB -0.293 40.407 40.800 -0.165 0.000 0.971 61 D HN 0.328 nan 8.370 nan 0.000 0.453 62 E N 0.140 120.094 120.200 -0.409 0.000 2.209 62 E HA -0.109 4.241 4.350 -0.001 0.000 0.196 62 E C 1.997 178.435 176.600 -0.271 0.000 0.993 62 E CA 0.471 56.639 56.400 -0.387 0.000 0.819 62 E CB -0.072 29.291 29.700 -0.561 0.000 0.745 62 E HN 0.388 nan 8.360 nan 0.000 0.477 63 L N -0.005 121.050 121.223 -0.280 0.000 2.607 63 L HA 0.107 4.446 4.340 -0.001 0.000 0.228 63 L C -0.290 176.477 176.870 -0.172 0.000 1.123 63 L CA -0.159 54.529 54.840 -0.253 0.000 0.890 63 L CB -0.432 41.401 42.059 -0.376 0.000 1.103 63 L HN 0.038 nan 8.230 nan 0.000 0.468 64 N N -0.328 118.283 118.700 -0.148 0.000 2.714 64 N HA -0.167 4.573 4.740 -0.001 0.000 0.252 64 N C -0.477 174.984 175.510 -0.082 0.000 1.014 64 N CA 0.021 53.010 53.050 -0.100 0.000 0.735 64 N CB -0.983 37.458 38.487 -0.077 0.000 0.924 64 N HN 0.012 nan 8.380 nan 0.000 0.540 65 V N 0.812 120.671 119.914 -0.091 0.000 2.461 65 V HA 0.093 4.212 4.120 -0.001 0.000 0.275 65 V C 1.362 177.436 176.094 -0.033 0.000 1.047 65 V CA -0.164 62.099 62.300 -0.060 0.000 0.955 65 V CB 1.678 33.457 31.823 -0.073 0.000 0.988 65 V HN 0.227 nan 8.190 nan 0.000 0.471 66 K N 1.988 122.381 120.400 -0.013 0.000 2.400 66 K HA 0.153 4.472 4.320 -0.001 0.000 0.194 66 K C 0.819 177.427 176.600 0.013 0.000 1.033 66 K CA 0.114 56.400 56.287 -0.002 0.000 1.021 66 K CB 0.242 32.743 32.500 0.001 0.000 0.808 66 K HN 0.578 nan 8.250 nan 0.000 0.505 67 S N 2.367 118.081 115.700 0.024 0.000 2.585 67 S HA 0.059 4.529 4.470 -0.001 0.000 0.273 67 S C 0.425 175.049 174.600 0.039 0.000 1.339 67 S CA -0.322 57.903 58.200 0.042 0.000 1.028 67 S CB 0.816 64.054 63.200 0.062 0.000 0.906 67 S HN 0.230 nan 8.310 nan 0.000 0.528 68 K N 1.240 121.667 120.400 0.045 0.000 2.106 68 K HA 0.476 4.796 4.320 -0.001 0.000 0.246 68 K C -0.781 175.853 176.600 0.056 0.000 0.987 68 K CA -0.670 55.643 56.287 0.043 0.000 0.904 68 K CB 0.639 33.162 32.500 0.039 0.000 1.071 68 K HN 0.472 nan 8.250 nan 0.000 0.453 69 I N 2.388 122.990 120.570 0.054 0.000 2.371 69 I HA 0.040 4.209 4.170 -0.001 0.000 0.290 69 I C 0.045 176.199 176.117 0.061 0.000 1.028 69 I CA -0.359 60.979 61.300 0.063 0.000 1.345 69 I CB 1.135 39.170 38.000 0.059 0.000 1.407 69 I HN 0.512 nan 8.210 nan 0.000 0.501 70 Q N 6.258 126.100 119.800 0.070 0.000 2.256 70 Q HA 0.532 4.871 4.340 -0.001 0.000 0.257 70 Q C -0.991 175.056 176.000 0.079 0.000 0.936 70 Q CA -0.806 55.038 55.803 0.069 0.000 0.903 70 Q CB 2.739 31.518 28.738 0.069 0.000 1.263 70 Q HN 0.438 nan 8.270 nan 0.000 0.440 71 I N 3.087 123.707 120.570 0.084 0.000 2.355 71 I HA 0.330 4.500 4.170 -0.001 0.000 0.288 71 I C -0.426 175.774 176.117 0.138 0.000 0.999 71 I CA -0.708 60.663 61.300 0.117 0.000 1.163 71 I CB 1.163 39.227 38.000 0.107 0.000 1.316 71 I HN 0.331 nan 8.210 nan 0.000 0.454 72 V N 6.194 126.192 119.914 0.140 0.000 2.459 72 V HA 0.405 4.524 4.120 -0.001 0.000 0.295 72 V C 0.191 176.302 176.094 0.030 0.000 1.029 72 V CA -1.020 61.329 62.300 0.082 0.000 0.874 72 V CB 2.232 34.078 31.823 0.039 0.000 0.985 72 V HN 0.662 nan 8.190 nan 0.000 0.438 73 K N 3.015 123.364 120.400 -0.086 0.000 2.248 73 K HA 0.643 4.963 4.320 -0.001 0.000 0.281 73 K C 0.280 176.704 176.600 -0.292 0.000 1.054 73 K CA -0.125 55.907 56.287 -0.425 0.000 0.903 73 K CB 1.046 33.314 32.500 -0.387 0.000 1.077 73 K HN 0.918 nan 8.250 nan 0.000 0.474 74 G N 2.394 110.997 108.800 -0.328 0.000 2.601 74 G HA2 0.098 4.057 3.960 -0.001 0.000 0.317 74 G HA3 0.098 4.057 3.960 -0.001 0.000 0.317 74 G C -0.066 174.717 174.900 -0.194 0.000 1.246 74 G CA -0.576 44.408 45.100 -0.193 0.000 1.012 74 G HN 0.825 nan 8.290 nan 0.000 0.494 75 D N -1.368 118.959 120.400 -0.122 0.000 2.149 75 D HA -0.136 4.503 4.640 -0.001 0.000 0.198 75 D C 1.976 178.222 176.300 -0.091 0.000 0.990 75 D CA 2.092 56.034 54.000 -0.095 0.000 0.839 75 D CB -0.143 40.619 40.800 -0.064 0.000 0.948 75 D HN 0.460 nan 8.370 nan 0.000 0.460 76 T N -3.489 111.013 114.554 -0.086 0.000 3.040 76 T HA 0.243 4.593 4.350 -0.001 0.000 0.266 76 T C 0.624 175.295 174.700 -0.047 0.000 1.005 76 T CA -0.619 61.447 62.100 -0.057 0.000 0.906 76 T CB 0.301 69.145 68.868 -0.041 0.000 1.082 76 T HN 0.267 nan 8.240 nan 0.000 0.531 77 R N -0.250 120.195 120.500 -0.092 0.000 2.765 77 R HA 0.290 4.629 4.340 -0.001 0.000 0.277 77 R C -2.348 173.867 176.300 -0.142 0.000 1.028 77 R CA -0.970 55.109 56.100 -0.034 0.000 0.860 77 R CB -0.174 30.139 30.300 0.022 0.000 1.270 77 R HN 0.145 nan 8.270 nan 0.000 0.484 78 Y N 0.403 120.709 120.300 0.011 0.000 2.320 78 Y HA 0.495 5.045 4.550 -0.001 0.000 0.324 78 Y C 0.647 176.560 175.900 0.021 0.000 1.190 78 Y CA -0.268 57.841 58.100 0.016 0.000 1.215 78 Y CB 1.324 39.795 38.460 0.019 0.000 1.221 78 Y HN 0.623 nan 8.280 nan 0.000 0.486 79 E N 3.380 123.682 120.200 0.170 0.000 2.165 79 E HA 0.361 4.710 4.350 -0.001 0.000 0.266 79 E C -1.723 174.954 176.600 0.128 0.000 0.889 79 E CA -0.828 55.643 56.400 0.118 0.000 0.756 79 E CB 1.163 30.908 29.700 0.075 0.000 1.131 79 E HN 0.697 nan 8.360 nan 0.000 0.411 80 L N 5.495 126.782 121.223 0.107 0.000 2.281 80 L HA 0.436 4.775 4.340 -0.001 0.000 0.285 80 L C -0.595 176.329 176.870 0.091 0.000 1.074 80 L CA -0.324 54.571 54.840 0.091 0.000 0.817 80 L CB 0.396 42.497 42.059 0.070 0.000 1.168 80 L HN 0.536 nan 8.230 nan 0.000 0.434 81 R N 4.664 125.221 120.500 0.096 0.000 2.513 81 R HA 0.596 4.936 4.340 -0.001 0.000 0.301 81 R C -1.984 174.381 176.300 0.108 0.000 0.968 81 R CA -0.668 55.497 56.100 0.108 0.000 0.872 81 R CB 1.892 32.258 30.300 0.110 0.000 1.177 81 R HN 0.510 nan 8.270 nan 0.000 0.444 82 V N 3.118 123.106 119.914 0.125 0.000 2.347 82 V HA 0.248 4.368 4.120 -0.001 0.000 0.280 82 V C 0.162 176.347 176.094 0.151 0.000 1.021 82 V CA -0.628 61.751 62.300 0.130 0.000 0.847 82 V CB 1.433 33.342 31.823 0.143 0.000 0.990 82 V HN 0.780 nan 8.190 nan 0.000 0.444 83 S N 3.989 119.769 115.700 0.134 0.000 2.485 83 S HA 0.475 4.945 4.470 -0.001 0.000 0.312 83 S C -0.040 174.651 174.600 0.152 0.000 1.102 83 S CA -0.051 58.236 58.200 0.146 0.000 1.066 83 S CB -0.049 63.227 63.200 0.125 0.000 1.102 83 S HN 0.954 nan 8.310 nan 0.000 0.519 84 S N 4.126 119.939 115.700 0.188 0.000 2.616 84 S HA 0.291 4.761 4.470 -0.001 0.000 0.276 84 S C 0.404 175.101 174.600 0.162 0.000 1.159 84 S CA -0.775 57.518 58.200 0.155 0.000 1.000 84 S CB 1.064 64.339 63.200 0.125 0.000 1.117 84 S HN 0.747 nan 8.310 nan 0.000 0.464 85 K N 3.690 124.112 120.400 0.036 0.000 2.026 85 K HA -0.101 4.219 4.320 -0.001 0.000 0.208 85 K C 1.999 178.629 176.600 0.050 0.000 1.048 85 K CA 1.695 57.835 56.287 -0.244 0.000 0.929 85 K CB -0.192 31.986 32.500 -0.537 0.000 0.713 85 K HN 0.653 nan 8.250 nan 0.000 0.439 86 K N 0.420 120.861 120.400 0.067 0.000 2.063 86 K HA -0.181 4.138 4.320 -0.001 0.000 0.208 86 K C 2.114 178.803 176.600 0.149 0.000 1.048 86 K CA 1.312 57.664 56.287 0.109 0.000 0.928 86 K CB -0.111 32.411 32.500 0.037 0.000 0.713 86 K HN 0.099 nan 8.250 nan 0.000 0.442 87 L N 0.589 121.894 121.223 0.137 0.000 2.109 87 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 87 L C 2.126 179.175 176.870 0.298 0.000 1.086 87 L CA 1.427 56.362 54.840 0.158 0.000 0.760 87 L CB -0.728 41.428 42.059 0.161 0.000 0.910 87 L HN 0.276 nan 8.230 nan 0.000 0.437 88 Y N -0.876 119.518 120.300 0.157 0.000 2.053 88 Y HA -0.395 4.154 4.550 -0.001 0.000 0.277 88 Y C 2.264 178.183 175.900 0.031 0.000 1.159 88 Y CA 2.349 60.496 58.100 0.078 0.000 1.125 88 Y CB -0.628 37.814 38.460 -0.031 0.000 0.969 88 Y HN 0.247 nan 8.280 nan 0.000 0.492 89 Y N -1.294 119.107 120.300 0.169 0.000 2.293 89 Y HA -0.211 4.339 4.550 0.000 0.000 0.291 89 Y C 2.397 178.300 175.900 0.005 0.000 1.137 89 Y CA 1.383 59.501 58.100 0.030 0.000 1.202 89 Y CB -1.321 37.202 38.460 0.104 0.000 0.990 89 Y HN 0.371 nan 8.280 nan 0.000 0.537 90 Y N -0.419 119.915 120.300 0.058 0.000 2.040 90 Y HA -0.360 4.189 4.550 -0.001 0.000 0.275 90 Y C 1.983 177.815 175.900 -0.114 0.000 1.171 90 Y CA 1.878 59.923 58.100 -0.092 0.000 1.123 90 Y CB -0.899 37.419 38.460 -0.236 0.000 0.963 90 Y HN 0.039 nan 8.280 nan 0.000 0.493 91 F N -0.315 119.668 119.950 0.054 0.000 2.234 91 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 91 F C 2.502 178.221 175.800 -0.135 0.000 1.087 91 F CA 1.052 59.026 58.000 -0.044 0.000 1.340 91 F CB -1.102 37.922 39.000 0.039 0.000 1.031 91 F HN 0.191 nan 8.300 nan 0.000 0.500 92 A N 0.157 122.948 122.820 -0.048 0.000 1.897 92 A HA -0.161 4.159 4.320 -0.001 0.000 0.215 92 A C 1.954 179.512 177.584 -0.044 0.000 1.181 92 A CA 1.786 53.727 52.037 -0.160 0.000 0.620 92 A CB -0.950 17.777 19.000 -0.455 0.000 0.821 92 A HN 0.442 nan 8.150 nan 0.000 0.443 93 N N -0.864 117.830 118.700 -0.010 0.000 2.270 93 N HA -0.061 4.679 4.740 -0.001 0.000 0.181 93 N C 1.815 177.305 175.510 -0.032 0.000 1.016 93 N CA 1.212 54.258 53.050 -0.007 0.000 0.870 93 N CB -0.235 38.251 38.487 -0.001 0.000 0.979 93 N HN 0.529 nan 8.380 nan 0.000 0.431 94 M N 0.657 120.210 119.600 -0.078 0.000 2.080 94 M HA -0.172 4.307 4.480 -0.001 0.000 0.260 94 M C 2.009 178.370 176.300 0.101 0.000 1.068 94 M CA 1.428 56.732 55.300 0.008 0.000 1.109 94 M CB -0.053 32.509 32.600 -0.064 0.000 1.342 94 M HN 0.192 nan 8.290 nan 0.000 0.405 95 L N 0.922 122.180 121.223 0.058 0.000 2.013 95 L HA -0.243 4.096 4.340 -0.001 0.000 0.212 95 L C 1.946 178.771 176.870 -0.075 0.000 1.073 95 L CA 2.072 56.901 54.840 -0.017 0.000 0.753 95 L CB -0.849 41.208 42.059 -0.004 0.000 0.890 95 L HN 0.394 nan 8.230 nan 0.000 0.432 96 E N -0.397 119.779 120.200 -0.040 0.000 2.113 96 E HA -0.288 4.061 4.350 -0.001 0.000 0.210 96 E C 1.349 177.916 176.600 -0.056 0.000 1.040 96 E CA 1.909 58.286 56.400 -0.039 0.000 0.847 96 E CB -0.172 29.520 29.700 -0.012 0.000 0.755 96 E HN 0.506 nan 8.360 nan 0.000 0.459 97 R N 0.315 120.798 120.500 -0.028 0.000 2.893 97 R HA 0.213 4.552 4.340 -0.001 0.000 0.317 97 R C 1.534 177.805 176.300 -0.049 0.000 1.239 97 R CA -0.231 55.871 56.100 0.003 0.000 1.128 97 R CB 0.071 30.410 30.300 0.065 0.000 1.377 97 R HN 0.244 nan 8.270 nan 0.000 0.583 98 I N 0.530 120.913 120.570 -0.312 0.000 2.286 98 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 98 I C 1.796 177.640 176.117 -0.455 0.000 1.104 98 I CA 1.284 62.052 61.300 -0.887 0.000 1.397 98 I CB 0.190 37.673 38.000 -0.862 0.000 1.072 98 I HN 0.186 nan 8.210 nan 0.000 0.417 99 R N 0.269 120.673 120.500 -0.159 0.000 2.241 99 R HA -0.062 4.277 4.340 -0.001 0.000 0.224 99 R C 1.687 178.071 176.300 0.140 0.000 1.101 99 R CA 0.973 57.099 56.100 0.043 0.000 0.995 99 R CB -0.186 30.101 30.300 -0.021 0.000 0.870 99 R HN 0.415 nan 8.270 nan 0.000 0.463 100 L N 0.070 121.355 121.223 0.104 0.000 2.607 100 L HA 0.161 4.500 4.340 -0.001 0.000 0.228 100 L C -0.119 176.887 176.870 0.226 0.000 1.123 100 L CA -0.607 54.316 54.840 0.138 0.000 0.890 100 L CB -0.018 42.101 42.059 0.100 0.000 1.103 100 L HN -0.030 nan 8.230 nan 0.000 0.468 101 F N 2.456 122.388 119.950 -0.030 0.000 2.629 101 F HA -0.049 4.477 4.527 -0.001 0.000 0.377 101 F C 1.190 176.848 175.800 -0.236 0.000 1.101 101 F CA -0.851 57.054 58.000 -0.159 0.000 1.301 101 F CB -0.270 38.549 39.000 -0.302 0.000 1.062 101 F HN 0.260 nan 8.300 nan 0.000 0.583 102 N N 3.056 121.712 118.700 -0.073 0.000 2.327 102 N HA 0.067 4.806 4.740 -0.001 0.000 0.257 102 N C 1.070 176.466 175.510 -0.191 0.000 1.281 102 N CA -0.486 52.493 53.050 -0.119 0.000 0.942 102 N CB 0.201 38.633 38.487 -0.091 0.000 1.199 102 N HN 0.703 nan 8.380 nan 0.000 0.532 103 M N -0.286 119.222 119.600 -0.153 0.000 2.082 103 M HA -0.175 4.305 4.480 -0.001 0.000 0.258 103 M C 1.798 178.014 176.300 -0.139 0.000 1.069 103 M CA 1.808 57.015 55.300 -0.154 0.000 1.102 103 M CB -0.106 32.439 32.600 -0.092 0.000 1.336 103 M HN 0.529 nan 8.290 nan 0.000 0.404 104 R N -0.193 120.240 120.500 -0.112 0.000 2.081 104 R HA -0.161 4.178 4.340 -0.001 0.000 0.235 104 R C 1.969 178.210 176.300 -0.099 0.000 1.131 104 R CA 1.847 57.894 56.100 -0.088 0.000 0.960 104 R CB -0.414 29.840 30.300 -0.076 0.000 0.856 104 R HN 0.563 nan 8.270 nan 0.000 0.436 105 E N 0.675 120.768 120.200 -0.178 0.000 2.077 105 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 105 E C 2.134 178.684 176.600 -0.083 0.000 0.989 105 E CA 1.253 57.494 56.400 -0.265 0.000 0.800 105 E CB 0.021 29.321 29.700 -0.667 0.000 0.746 105 E HN 0.429 nan 8.360 nan 0.000 0.452 106 Q N 0.460 120.128 119.800 -0.220 0.000 2.050 106 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 106 Q C 2.308 178.369 176.000 0.101 0.000 0.980 106 Q CA 1.172 56.760 55.803 -0.359 0.000 0.840 106 Q CB -0.173 28.040 28.738 -0.874 0.000 0.898 106 Q HN 0.318 nan 8.270 nan 0.000 0.424 107 I N 0.909 121.507 120.570 0.046 0.000 2.208 107 I HA -0.313 3.857 4.170 -0.001 0.000 0.245 107 I C 2.418 178.637 176.117 0.170 0.000 1.097 107 I CA 1.098 62.461 61.300 0.104 0.000 1.363 107 I CB -0.411 37.601 38.000 0.020 0.000 1.051 107 I HN 0.208 nan 8.210 nan 0.000 0.413 108 A N 0.248 123.170 122.820 0.171 0.000 1.930 108 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 108 A C 2.209 180.028 177.584 0.392 0.000 1.175 108 A CA 1.284 53.472 52.037 0.251 0.000 0.627 108 A CB -0.837 18.280 19.000 0.195 0.000 0.815 108 A HN 0.463 nan 8.150 nan 0.000 0.443 109 F N 0.686 120.810 119.950 0.289 0.000 2.163 109 F HA -0.061 4.465 4.527 -0.001 0.000 0.297 109 F C 1.918 177.918 175.800 0.332 0.000 1.094 109 F CA 1.530 59.744 58.000 0.356 0.000 1.290 109 F CB -0.142 39.191 39.000 0.555 0.000 1.017 109 F HN 0.158 nan 8.300 nan 0.000 0.483 110 I N 0.327 121.200 120.570 0.504 0.000 2.286 110 I HA -0.314 3.856 4.170 -0.001 0.000 0.248 110 I C 2.189 178.473 176.117 0.279 0.000 1.115 110 I CA 1.420 62.960 61.300 0.400 0.000 1.392 110 I CB -0.569 37.725 38.000 0.491 0.000 1.065 110 I HN 0.134 nan 8.210 nan 0.000 0.418 111 K N 0.954 121.507 120.400 0.255 0.000 2.026 111 K HA -0.103 4.217 4.320 -0.001 0.000 0.208 111 K C 2.246 178.998 176.600 0.254 0.000 1.048 111 K CA 1.530 57.982 56.287 0.276 0.000 0.929 111 K CB -0.537 32.170 32.500 0.346 0.000 0.713 111 K HN 0.424 nan 8.250 nan 0.000 0.439 112 G N 1.360 110.186 108.800 0.042 0.000 2.421 112 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.216 112 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.216 112 G C 1.436 176.178 174.900 -0.263 0.000 1.171 112 G CA 0.516 45.370 45.100 -0.410 0.000 0.775 112 G HN 0.125 nan 8.290 nan 0.000 0.543 113 L N -0.886 120.163 121.223 -0.290 0.000 2.093 113 L HA 0.096 4.436 4.340 -0.001 0.000 0.208 113 L C 2.478 179.328 176.870 -0.034 0.000 1.085 113 L CA 1.425 56.126 54.840 -0.230 0.000 0.755 113 L CB -0.540 41.338 42.059 -0.301 0.000 0.904 113 L HN 0.341 nan 8.230 nan 0.000 0.435 114 Y N -1.400 118.909 120.300 0.014 0.000 2.242 114 Y HA -0.214 4.336 4.550 -0.001 0.000 0.291 114 Y C 2.354 178.303 175.900 0.082 0.000 1.137 114 Y CA 1.790 59.949 58.100 0.098 0.000 1.181 114 Y CB -0.010 38.569 38.460 0.198 0.000 0.989 114 Y HN -0.006 nan 8.280 nan 0.000 0.527 115 V N -0.143 119.914 119.914 0.237 0.000 2.343 115 V HA -0.354 3.766 4.120 -0.001 0.000 0.247 115 V C 2.507 178.630 176.094 0.048 0.000 1.051 115 V CA 1.717 64.112 62.300 0.160 0.000 1.036 115 V CB -1.410 30.498 31.823 0.141 0.000 0.654 115 V HN 0.537 nan 8.190 nan 0.000 0.451 116 A N -0.068 122.741 122.820 -0.019 0.000 1.845 116 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 116 A C 1.997 179.562 177.584 -0.031 0.000 1.195 116 A CA 1.754 53.766 52.037 -0.042 0.000 0.616 116 A CB -0.236 18.711 19.000 -0.087 0.000 0.832 116 A HN 0.587 nan 8.150 nan 0.000 0.443 117 E N -0.682 119.489 120.200 -0.050 0.000 2.562 117 E HA 0.198 4.548 4.350 -0.001 0.000 0.214 117 E C 0.685 177.284 176.600 -0.002 0.000 0.979 117 E CA 0.347 56.747 56.400 0.001 0.000 1.002 117 E CB 0.365 30.082 29.700 0.027 0.000 1.048 117 E HN 0.434 nan 8.360 nan 0.000 0.488 118 G N 1.024 109.642 108.800 -0.303 0.000 2.477 118 G HA2 0.078 4.038 3.960 -0.001 0.000 0.304 118 G HA3 0.078 4.038 3.960 -0.001 0.000 0.304 118 G C -0.352 174.405 174.900 -0.238 0.000 1.175 118 G CA -0.439 44.171 45.100 -0.817 0.000 0.907 118 G HN -0.132 nan 8.290 nan 0.000 0.509 119 D N -0.157 120.197 120.400 -0.076 0.000 2.368 119 D HA 0.036 4.676 4.640 -0.001 0.000 0.268 119 D C 1.031 177.523 176.300 0.320 0.000 1.298 119 D CA 0.200 54.365 54.000 0.275 0.000 0.938 119 D CB 0.851 41.799 40.800 0.247 0.000 1.101 119 D HN 0.300 nan 8.370 nan 0.000 0.509 120 K N 1.120 121.668 120.400 0.247 0.000 2.459 120 K HA -0.037 4.282 4.320 -0.001 0.000 0.193 120 K C 1.937 178.651 176.600 0.191 0.000 1.030 120 K CA 0.539 56.971 56.287 0.242 0.000 1.026 120 K CB 0.347 32.941 32.500 0.157 0.000 0.809 120 K HN 0.473 nan 8.250 nan 0.000 0.504 121 T N -1.259 113.400 114.554 0.175 0.000 2.951 121 T HA -0.048 4.302 4.350 -0.001 0.000 0.268 121 T C 1.165 175.948 174.700 0.139 0.000 1.073 121 T CA 0.691 62.872 62.100 0.134 0.000 1.134 121 T CB -0.338 68.602 68.868 0.119 0.000 0.884 121 T HN 0.276 nan 8.240 nan 0.000 0.479 122 L N -1.115 120.219 121.223 0.186 0.000 4.988 122 L HA -0.304 4.035 4.340 -0.001 0.000 0.439 122 L C 1.780 178.728 176.870 0.129 0.000 1.080 122 L CA 1.456 56.398 54.840 0.170 0.000 1.018 122 L CB -1.728 40.408 42.059 0.128 0.000 1.945 122 L HN 0.328 nan 8.230 nan 0.000 0.782 123 K N 0.379 120.849 120.400 0.117 0.000 2.148 123 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 123 K C 0.812 177.466 176.600 0.090 0.000 1.050 123 K CA 1.210 57.552 56.287 0.091 0.000 0.942 123 K CB 0.075 32.625 32.500 0.083 0.000 0.724 123 K HN 0.422 nan 8.250 nan 0.000 0.446 124 R N 0.220 120.785 120.500 0.109 0.000 2.744 124 R HA 0.420 4.760 4.340 -0.001 0.000 0.279 124 R C -0.951 175.416 176.300 0.110 0.000 0.977 124 R CA -0.640 55.512 56.100 0.086 0.000 0.906 124 R CB 1.617 31.962 30.300 0.076 0.000 1.197 124 R HN -0.090 nan 8.270 nan 0.000 0.463 125 L N 3.275 124.529 121.223 0.053 0.000 2.313 125 L HA 0.530 4.870 4.340 -0.001 0.000 0.273 125 L C -0.292 176.538 176.870 -0.067 0.000 1.028 125 L CA -0.360 54.525 54.840 0.076 0.000 0.871 125 L CB 0.632 42.655 42.059 -0.060 0.000 1.242 125 L HN 0.384 nan 8.230 nan 0.000 0.434 126 R N 3.807 124.224 120.500 -0.138 0.000 2.686 126 R HA 0.743 5.082 4.340 -0.001 0.000 0.283 126 R C -1.089 174.798 176.300 -0.688 0.000 0.978 126 R CA -0.768 55.008 56.100 -0.540 0.000 0.897 126 R CB 2.877 32.605 30.300 -0.952 0.000 1.192 126 R HN 0.401 nan 8.270 nan 0.000 0.457 127 I N 1.754 121.950 120.570 -0.622 0.000 2.436 127 I HA 0.388 4.558 4.170 -0.001 0.000 0.289 127 I C -0.461 175.410 176.117 -0.410 0.000 1.010 127 I CA -0.638 60.401 61.300 -0.436 0.000 1.098 127 I CB 1.507 39.394 38.000 -0.187 0.000 1.266 127 I HN 0.330 nan 8.210 nan 0.000 0.434 128 W N 4.709 125.936 121.300 -0.121 0.000 2.496 128 W HA 0.480 5.139 4.660 -0.001 0.000 0.327 128 W C -0.241 176.242 176.519 -0.059 0.000 1.086 128 W CA -0.530 56.763 57.345 -0.087 0.000 1.222 128 W CB 1.967 31.368 29.460 -0.097 0.000 1.304 128 W HN 0.498 nan 8.180 nan 0.000 0.547 129 N N 0.385 119.197 118.700 0.187 0.000 2.815 129 N HA 0.075 4.815 4.740 -0.001 0.000 0.253 129 N C 0.348 175.962 175.510 0.173 0.000 1.202 129 N CA -0.494 52.635 53.050 0.131 0.000 0.925 129 N CB 1.725 40.259 38.487 0.078 0.000 1.622 129 N HN 0.171 nan 8.380 nan 0.000 0.497 130 K N -0.090 120.393 120.400 0.138 0.000 2.296 130 K HA 0.032 4.351 4.320 -0.001 0.000 0.200 130 K C 0.196 176.919 176.600 0.205 0.000 1.048 130 K CA 0.428 56.822 56.287 0.180 0.000 0.966 130 K CB -0.057 32.504 32.500 0.102 0.000 0.754 130 K HN 0.334 nan 8.250 nan 0.000 0.466 131 N N 2.431 121.196 118.700 0.108 0.000 2.508 131 N HA -0.033 4.706 4.740 -0.001 0.000 0.253 131 N C 0.491 175.980 175.510 -0.035 0.000 1.145 131 N CA 0.339 53.412 53.050 0.038 0.000 0.973 131 N CB 0.740 39.236 38.487 0.016 0.000 1.305 131 N HN 0.060 nan 8.380 nan 0.000 0.506 132 K N 2.707 123.034 120.400 -0.122 0.000 2.097 132 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 132 K C 1.485 177.930 176.600 -0.259 0.000 1.049 132 K CA 1.245 57.318 56.287 -0.357 0.000 0.933 132 K CB 0.069 32.140 32.500 -0.716 0.000 0.717 132 K HN 0.505 nan 8.250 nan 0.000 0.442 133 A N 1.170 123.879 122.820 -0.185 0.000 1.930 133 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 133 A C 1.992 179.460 177.584 -0.194 0.000 1.175 133 A CA 1.165 53.099 52.037 -0.173 0.000 0.627 133 A CB -0.510 18.410 19.000 -0.134 0.000 0.815 133 A HN 0.382 nan 8.150 nan 0.000 0.443 134 L N -0.056 121.070 121.223 -0.161 0.000 2.017 134 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 134 L C 2.265 179.022 176.870 -0.187 0.000 1.073 134 L CA 1.730 56.471 54.840 -0.166 0.000 0.745 134 L CB -0.524 41.497 42.059 -0.063 0.000 0.894 134 L HN 0.401 nan 8.230 nan 0.000 0.432 135 L N -0.663 120.470 121.223 -0.150 0.000 2.083 135 L HA -0.173 4.167 4.340 -0.001 0.000 0.209 135 L C 2.628 179.379 176.870 -0.198 0.000 1.083 135 L CA 1.054 55.803 54.840 -0.152 0.000 0.752 135 L CB -0.826 41.151 42.059 -0.136 0.000 0.899 135 L HN 0.336 nan 8.230 nan 0.000 0.433 136 E N 0.410 120.477 120.200 -0.222 0.000 2.110 136 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 136 E C 2.253 178.686 176.600 -0.278 0.000 0.988 136 E CA 1.235 57.505 56.400 -0.217 0.000 0.804 136 E CB -0.180 29.402 29.700 -0.197 0.000 0.745 136 E HN 0.544 nan 8.360 nan 0.000 0.458 137 I N 0.540 120.876 120.570 -0.391 0.000 2.179 137 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 137 I C 2.490 178.055 176.117 -0.921 0.000 1.088 137 I CA 0.728 61.624 61.300 -0.674 0.000 1.357 137 I CB -0.382 37.132 38.000 -0.810 0.000 1.051 137 I HN -0.089 nan 8.210 nan 0.000 0.409 138 V N 0.083 119.611 119.914 -0.643 0.000 2.287 138 V HA -0.346 3.773 4.120 -0.001 0.000 0.248 138 V C 2.652 178.695 176.094 -0.086 0.000 1.053 138 V CA 2.322 64.438 62.300 -0.306 0.000 1.027 138 V CB -0.731 31.071 31.823 -0.036 0.000 0.646 138 V HN 0.512 nan 8.190 nan 0.000 0.447 139 S N -0.418 115.208 115.700 -0.123 0.000 2.374 139 S HA -0.263 4.207 4.470 -0.001 0.000 0.227 139 S C 2.171 176.764 174.600 -0.012 0.000 1.037 139 S CA 1.914 60.078 58.200 -0.060 0.000 1.024 139 S CB -0.251 62.892 63.200 -0.094 0.000 0.861 139 S HN 0.598 nan 8.310 nan 0.000 0.456 140 R N -0.740 119.724 120.500 -0.060 0.000 2.075 140 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 140 R C 2.196 178.611 176.300 0.193 0.000 1.126 140 R CA 1.566 57.681 56.100 0.025 0.000 0.963 140 R CB -0.427 29.857 30.300 -0.027 0.000 0.858 140 R HN 0.487 nan 8.270 nan 0.000 0.435 141 W N 1.291 122.607 121.300 0.026 0.000 2.335 141 W HA -0.100 4.559 4.660 -0.001 0.000 0.311 141 W C 2.036 178.597 176.519 0.070 0.000 1.213 141 W CA 0.681 58.058 57.345 0.054 0.000 1.274 141 W CB -1.009 28.499 29.460 0.080 0.000 1.148 141 W HN 0.071 nan 8.180 nan 0.000 0.498 142 L N 0.113 121.525 121.223 0.315 0.000 2.046 142 L HA -0.232 4.107 4.340 -0.001 0.000 0.208 142 L C 2.340 179.297 176.870 0.145 0.000 1.077 142 L CA 1.227 56.196 54.840 0.214 0.000 0.747 142 L CB -0.995 41.156 42.059 0.154 0.000 0.896 142 L HN -0.020 nan 8.230 nan 0.000 0.432 143 N N 0.189 118.957 118.700 0.113 0.000 2.104 143 N HA -0.248 4.491 4.740 -0.001 0.000 0.190 143 N C 1.623 177.184 175.510 0.086 0.000 1.024 143 N CA 1.406 54.504 53.050 0.080 0.000 0.853 143 N CB -0.516 38.004 38.487 0.056 0.000 1.008 143 N HN 0.420 nan 8.380 nan 0.000 0.424 144 N N 0.893 119.658 118.700 0.109 0.000 2.223 144 N HA -0.100 4.639 4.740 -0.001 0.000 0.185 144 N C 1.074 176.632 175.510 0.080 0.000 1.016 144 N CA 0.522 53.628 53.050 0.092 0.000 0.863 144 N CB 0.056 38.608 38.487 0.108 0.000 0.983 144 N HN 0.196 nan 8.380 nan 0.000 0.429 145 L N 0.253 121.536 121.223 0.100 0.000 2.627 145 L HA 0.197 4.536 4.340 -0.001 0.000 0.232 145 L C 1.184 178.106 176.870 0.087 0.000 1.150 145 L CA 0.202 55.095 54.840 0.089 0.000 0.917 145 L CB -0.024 42.101 42.059 0.110 0.000 1.104 145 L HN 0.190 nan 8.230 nan 0.000 0.445 146 G N 0.332 109.179 108.800 0.079 0.000 2.203 146 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.263 146 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.263 146 G C 0.142 175.087 174.900 0.075 0.000 1.012 146 G CA 0.215 45.354 45.100 0.066 0.000 0.749 146 G HN 0.163 nan 8.290 nan 0.000 0.512 147 V N 0.714 120.684 119.914 0.094 0.000 2.364 147 V HA 0.407 4.526 4.120 -0.001 0.000 0.272 147 V C 1.118 177.238 176.094 0.044 0.000 1.036 147 V CA -0.621 61.731 62.300 0.087 0.000 0.880 147 V CB 1.078 32.985 31.823 0.139 0.000 0.991 147 V HN 0.424 nan 8.190 nan 0.000 0.460 148 R N 4.049 124.563 120.500 0.024 0.000 2.539 148 R HA 0.498 4.838 4.340 -0.001 0.000 0.275 148 R C 0.022 176.308 176.300 -0.024 0.000 1.077 148 R CA -0.043 56.060 56.100 0.006 0.000 1.097 148 R CB 0.681 30.986 30.300 0.008 0.000 1.018 148 R HN 1.047 nan 8.270 nan 0.000 0.483 149 N N -1.432 117.252 118.700 -0.026 0.000 3.127 149 N HA 0.323 5.062 4.740 -0.001 0.000 0.239 149 N C -1.749 173.741 175.510 -0.033 0.000 1.407 149 N CA -0.980 52.040 53.050 -0.050 0.000 0.891 149 N CB 1.814 40.257 38.487 -0.075 0.000 1.447 149 N HN 0.517 nan 8.380 nan 0.000 0.507 150 T N -1.799 112.733 114.554 -0.036 0.000 2.903 150 T HA 0.704 5.054 4.350 -0.001 0.000 0.299 150 T C -1.017 173.667 174.700 -0.027 0.000 1.093 150 T CA -0.776 61.320 62.100 -0.007 0.000 1.002 150 T CB 0.930 69.823 68.868 0.042 0.000 1.127 150 T HN 0.536 nan 8.240 nan 0.000 0.488 151 I N 3.644 124.205 120.570 -0.014 0.000 2.436 151 I HA 0.509 4.679 4.170 -0.001 0.000 0.289 151 I C -0.099 176.057 176.117 0.064 0.000 1.010 151 I CA -0.873 60.398 61.300 -0.049 0.000 1.098 151 I CB 1.630 39.569 38.000 -0.101 0.000 1.266 151 I HN 0.866 nan 8.210 nan 0.000 0.434 152 H N 4.875 123.979 119.070 0.055 0.000 2.985 152 H HA 0.441 4.997 4.556 -0.001 0.000 0.360 152 H C -1.565 173.880 175.328 0.195 0.000 1.221 152 H CA -1.229 54.884 56.048 0.109 0.000 1.121 152 H CB 2.003 31.797 29.762 0.053 0.000 1.854 152 H HN 0.412 nan 8.280 nan 0.000 0.551 153 L N 2.040 123.417 121.223 0.256 0.000 2.433 153 L HA 0.060 4.399 4.340 -0.001 0.000 0.275 153 L C 0.712 177.516 176.870 -0.110 0.000 1.128 153 L CA 0.663 55.414 54.840 -0.148 0.000 0.875 153 L CB 0.026 41.869 42.059 -0.360 0.000 1.171 153 L HN 0.857 nan 8.230 nan 0.000 0.463 154 D N 1.831 122.125 120.400 -0.178 0.000 2.324 154 D HA -0.010 4.629 4.640 -0.001 0.000 0.212 154 D C -0.306 175.992 176.300 -0.003 0.000 0.984 154 D CA 0.527 54.528 54.000 0.002 0.000 0.885 154 D CB 0.454 41.293 40.800 0.065 0.000 0.996 154 D HN 0.571 nan 8.370 nan 0.000 0.505 155 D N -0.414 119.916 120.400 -0.116 0.000 2.389 155 D HA 0.058 4.697 4.640 -0.001 0.000 0.256 155 D C -0.001 176.247 176.300 -0.087 0.000 1.239 155 D CA -0.402 53.585 54.000 -0.021 0.000 0.925 155 D CB 0.334 41.154 40.800 0.034 0.000 1.145 155 D HN 0.233 nan 8.370 nan 0.000 0.542 156 H N 2.195 121.261 119.070 -0.007 0.000 2.563 156 H HA 0.078 4.634 4.556 -0.001 0.000 0.272 156 H C 1.154 176.447 175.328 -0.059 0.000 1.005 156 H CA 0.565 56.589 56.048 -0.039 0.000 1.171 156 H CB 0.799 30.548 29.762 -0.022 0.000 1.351 156 H HN 0.340 nan 8.280 nan 0.000 0.602 157 R N -0.741 119.774 120.500 0.024 0.000 2.210 157 R HA 0.015 4.355 4.340 -0.001 0.000 0.203 157 R C 0.692 176.833 176.300 -0.266 0.000 1.010 157 R CA 0.557 56.561 56.100 -0.161 0.000 1.008 157 R CB 0.571 30.704 30.300 -0.278 0.000 0.923 157 R HN 0.306 nan 8.270 nan 0.000 0.469 158 H N -1.878 117.164 119.070 -0.047 0.000 3.770 158 H HA 0.140 4.695 4.556 -0.001 0.000 0.264 158 H C 0.104 175.392 175.328 -0.067 0.000 1.164 158 H CA 0.008 56.025 56.048 -0.052 0.000 1.158 158 H CB 0.860 30.587 29.762 -0.058 0.000 1.653 158 H HN 0.105 nan 8.280 nan 0.000 0.795 159 G N 2.140 110.937 108.800 -0.004 0.000 2.356 159 G HA2 0.371 4.330 3.960 -0.001 0.000 0.273 159 G HA3 0.371 4.330 3.960 -0.001 0.000 0.273 159 G C -0.024 174.733 174.900 -0.238 0.000 1.213 159 G CA -0.007 45.010 45.100 -0.138 0.000 0.955 159 G HN -0.020 nan 8.290 nan 0.000 0.454 160 V N 3.702 123.506 119.914 -0.182 0.000 2.439 160 V HA 0.313 4.433 4.120 -0.001 0.000 0.282 160 V C -0.358 175.612 176.094 -0.207 0.000 1.039 160 V CA -0.745 61.495 62.300 -0.100 0.000 0.913 160 V CB 0.663 32.487 31.823 0.003 0.000 0.983 160 V HN 0.624 nan 8.190 nan 0.000 0.460 161 Y N 2.817 123.117 120.300 -0.001 0.000 2.374 161 Y HA 0.617 5.167 4.550 -0.001 0.000 0.322 161 Y C 0.316 176.147 175.900 -0.115 0.000 1.275 161 Y CA -0.399 57.653 58.100 -0.080 0.000 1.307 161 Y CB 1.600 40.003 38.460 -0.096 0.000 1.282 161 Y HN 0.397 nan 8.280 nan 0.000 0.509 162 V N 3.549 123.377 119.914 -0.143 0.000 2.735 162 V HA 0.497 4.617 4.120 -0.001 0.000 0.310 162 V C -1.340 174.539 176.094 -0.358 0.000 1.061 162 V CA -1.105 60.951 62.300 -0.407 0.000 0.913 162 V CB 1.918 33.365 31.823 -0.625 0.000 1.005 162 V HN 0.671 nan 8.190 nan 0.000 0.428 163 L N 5.496 126.511 121.223 -0.346 0.000 2.280 163 L HA 0.622 4.962 4.340 -0.001 0.000 0.287 163 L C -0.480 176.217 176.870 -0.288 0.000 1.023 163 L CA -0.312 54.377 54.840 -0.251 0.000 0.819 163 L CB 1.225 43.175 42.059 -0.182 0.000 1.212 163 L HN 0.782 nan 8.230 nan 0.000 0.420 164 N N 4.768 123.341 118.700 -0.211 0.000 2.437 164 N HA 0.416 5.155 4.740 -0.001 0.000 0.259 164 N C -0.946 174.472 175.510 -0.153 0.000 0.983 164 N CA -0.355 52.587 53.050 -0.179 0.000 0.937 164 N CB 1.031 39.468 38.487 -0.083 0.000 1.122 164 N HN 0.551 nan 8.380 nan 0.000 0.499 165 I N 1.816 122.263 120.570 -0.205 0.000 2.371 165 I HA 0.109 4.278 4.170 -0.001 0.000 0.290 165 I C 0.710 176.748 176.117 -0.132 0.000 1.028 165 I CA -0.310 60.851 61.300 -0.231 0.000 1.345 165 I CB 1.162 38.864 38.000 -0.497 0.000 1.407 165 I HN 0.474 nan 8.210 nan 0.000 0.501 166 S N 5.905 121.556 115.700 -0.082 0.000 2.525 166 S HA 0.136 4.605 4.470 -0.001 0.000 0.285 166 S C 1.273 175.864 174.600 -0.016 0.000 1.283 166 S CA -0.427 57.753 58.200 -0.034 0.000 1.072 166 S CB 0.297 63.488 63.200 -0.014 0.000 0.867 166 S HN 0.551 nan 8.310 nan 0.000 0.492 167 L N 5.107 126.329 121.223 -0.001 0.000 2.456 167 L HA -0.044 4.296 4.340 -0.001 0.000 0.224 167 L C 2.560 179.446 176.870 0.027 0.000 1.148 167 L CA 0.769 55.620 54.840 0.019 0.000 0.825 167 L CB -0.387 41.686 42.059 0.023 0.000 0.937 167 L HN 0.677 nan 8.230 nan 0.000 0.450 168 R N 0.137 120.650 120.500 0.021 0.000 2.120 168 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 168 R C 0.432 176.753 176.300 0.036 0.000 1.123 168 R CA 1.044 57.159 56.100 0.025 0.000 0.975 168 R CB -0.072 30.240 30.300 0.020 0.000 0.866 168 R HN 0.329 nan 8.270 nan 0.000 0.446 169 D N -0.557 119.868 120.400 0.043 0.000 2.643 169 D HA 0.023 4.663 4.640 -0.001 0.000 0.244 169 D C 0.990 177.356 176.300 0.110 0.000 1.257 169 D CA -0.018 54.024 54.000 0.069 0.000 0.831 169 D CB 0.350 41.190 40.800 0.068 0.000 1.043 169 D HN 0.173 nan 8.370 nan 0.000 0.488 170 R N 0.930 121.487 120.500 0.095 0.000 2.075 170 R HA -0.121 4.218 4.340 -0.001 0.000 0.232 170 R C 1.561 177.945 176.300 0.141 0.000 1.126 170 R CA 0.967 57.143 56.100 0.128 0.000 0.963 170 R CB 0.000 30.353 30.300 0.088 0.000 0.858 170 R HN -0.015 nan 8.270 nan 0.000 0.435 171 I N 1.733 122.362 120.570 0.098 0.000 2.142 171 I HA -0.247 3.923 4.170 -0.001 0.000 0.240 171 I C 2.476 178.668 176.117 0.126 0.000 1.078 171 I CA 1.465 62.817 61.300 0.087 0.000 1.343 171 I CB -1.339 36.689 38.000 0.046 0.000 1.046 171 I HN 0.286 nan 8.210 nan 0.000 0.405 172 K N 0.397 120.874 120.400 0.128 0.000 2.063 172 K HA -0.250 4.070 4.320 -0.001 0.000 0.208 172 K C 2.336 179.027 176.600 0.152 0.000 1.048 172 K CA 1.615 57.984 56.287 0.137 0.000 0.928 172 K CB -0.312 32.260 32.500 0.119 0.000 0.713 172 K HN 0.135 nan 8.250 nan 0.000 0.442 173 F N 0.891 120.859 119.950 0.030 0.000 2.113 173 F HA -0.166 4.360 4.527 -0.001 0.000 0.297 173 F C 1.769 177.561 175.800 -0.014 0.000 1.103 173 F CA 1.236 59.238 58.000 0.004 0.000 1.248 173 F CB -0.258 38.734 39.000 -0.013 0.000 0.999 173 F HN -0.201 nan 8.300 nan 0.000 0.475 174 V N -0.605 119.240 119.914 -0.115 0.000 2.591 174 V HA -0.217 3.902 4.120 -0.001 0.000 0.249 174 V C 2.156 178.193 176.094 -0.095 0.000 1.053 174 V CA 2.082 64.261 62.300 -0.201 0.000 1.068 174 V CB -0.901 30.904 31.823 -0.031 0.000 0.689 174 V HN 0.455 nan 8.190 nan 0.000 0.462 175 H N 0.219 119.231 119.070 -0.096 0.000 2.370 175 H HA -0.015 4.540 4.556 -0.001 0.000 0.304 175 H C 2.242 177.532 175.328 -0.063 0.000 1.055 175 H CA 2.058 58.071 56.048 -0.058 0.000 1.373 175 H CB 0.005 29.752 29.762 -0.024 0.000 1.423 175 H HN 0.240 nan 8.280 nan 0.000 0.533 176 T N 0.272 114.727 114.554 -0.165 0.000 3.067 176 T HA 0.181 4.530 4.350 -0.001 0.000 0.257 176 T C 1.549 176.153 174.700 -0.160 0.000 1.105 176 T CA 0.989 62.972 62.100 -0.195 0.000 1.104 176 T CB 0.221 69.055 68.868 -0.058 0.000 0.925 176 T HN 0.263 nan 8.240 nan 0.000 0.498 177 I N -0.772 119.673 120.570 -0.209 0.000 3.674 177 I HA 0.184 4.354 4.170 -0.001 0.000 0.248 177 I C 1.710 177.662 176.117 -0.276 0.000 1.134 177 I CA 0.158 61.325 61.300 -0.223 0.000 1.519 177 I CB -0.057 37.803 38.000 -0.233 0.000 1.598 177 I HN 0.017 nan 8.210 nan 0.000 0.442 178 L N 0.565 121.510 121.223 -0.463 0.000 2.131 178 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 178 L C 1.715 178.473 176.870 -0.187 0.000 1.092 178 L CA 1.227 55.860 54.840 -0.344 0.000 0.759 178 L CB -0.382 41.398 42.059 -0.464 0.000 0.903 178 L HN 0.180 nan 8.230 nan 0.000 0.435 179 S N -1.298 114.306 115.700 -0.160 0.000 2.582 179 S HA 0.059 4.528 4.470 -0.001 0.000 0.234 179 S C 0.687 175.266 174.600 -0.035 0.000 0.961 179 S CA -0.216 57.940 58.200 -0.073 0.000 0.953 179 S CB 0.242 63.446 63.200 0.006 0.000 0.800 179 S HN 0.258 nan 8.310 nan 0.000 0.471 180 S N 1.442 117.093 115.700 -0.083 0.000 2.516 180 S HA 0.066 4.536 4.470 -0.001 0.000 0.282 180 S C 0.594 175.197 174.600 0.005 0.000 1.286 180 S CA -0.249 57.929 58.200 -0.036 0.000 1.066 180 S CB 0.152 63.310 63.200 -0.070 0.000 0.884 180 S HN 0.423 nan 8.310 nan 0.000 0.491 181 H N 4.389 123.393 119.070 -0.109 0.000 2.547 181 H HA 0.247 4.802 4.556 -0.001 0.000 0.274 181 H C 1.164 176.442 175.328 -0.084 0.000 1.024 181 H CA 0.371 56.366 56.048 -0.090 0.000 1.155 181 H CB -0.128 29.587 29.762 -0.078 0.000 1.344 181 H HN 0.513 nan 8.280 nan 0.000 0.598 182 L N -0.162 121.065 121.223 0.007 0.000 2.418 182 L HA 0.023 4.363 4.340 -0.001 0.000 0.218 182 L C 0.016 176.855 176.870 -0.051 0.000 1.125 182 L CA 0.342 55.169 54.840 -0.023 0.000 0.835 182 L CB -0.052 41.989 42.059 -0.030 0.000 0.953 182 L HN 0.424 nan 8.230 nan 0.000 0.454 183 N N -3.092 115.557 118.700 -0.084 0.000 3.039 183 N HA 0.375 5.115 4.740 -0.001 0.000 0.257 183 N C -2.981 172.406 175.510 -0.205 0.000 1.497 183 N CA -1.797 51.181 53.050 -0.119 0.000 0.861 183 N CB 0.068 38.510 38.487 -0.076 0.000 1.479 183 N HN -0.371 nan 8.380 nan 0.000 0.547 184 P HA 0.040 nan 4.420 nan 0.000 0.262 184 P C -0.608 176.446 177.300 -0.409 0.000 1.182 184 P CA 0.005 62.882 63.100 -0.371 0.000 0.761 184 P CB 0.352 31.749 31.700 -0.506 0.000 0.795 185 L N 6.167 127.229 121.223 -0.268 0.000 2.319 185 L HA 0.273 4.613 4.340 -0.001 0.000 0.280 185 L C -1.874 174.922 176.870 -0.123 0.000 1.099 185 L CA -1.704 53.015 54.840 -0.202 0.000 0.828 185 L CB 0.144 42.087 42.059 -0.193 0.000 1.150 185 L HN 0.216 nan 8.230 nan 0.000 0.442 186 P HA 0.150 nan 4.420 nan 0.000 0.269 186 P C -1.973 175.220 177.300 -0.178 0.000 1.215 186 P CA -1.098 61.981 63.100 -0.034 0.000 0.780 186 P CB 0.025 31.779 31.700 0.090 0.000 0.898 187 P HA -0.216 nan 4.420 nan 0.000 0.213 187 P C 1.250 178.480 177.300 -0.116 0.000 1.176 187 P CA 1.796 64.729 63.100 -0.279 0.000 0.919 187 P CB -0.092 31.465 31.700 -0.238 0.000 0.791 188 E N -0.740 119.427 120.200 -0.055 0.000 2.072 188 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 188 E C 2.143 178.742 176.600 -0.001 0.000 0.985 188 E CA 1.022 57.417 56.400 -0.009 0.000 0.801 188 E CB -0.592 29.124 29.700 0.027 0.000 0.750 188 E HN 0.114 nan 8.360 nan 0.000 0.452 189 A N 1.712 124.521 122.820 -0.018 0.000 1.917 189 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 189 A C 2.416 180.004 177.584 0.007 0.000 1.182 189 A CA 1.952 53.978 52.037 -0.018 0.000 0.633 189 A CB -0.732 18.234 19.000 -0.057 0.000 0.819 189 A HN 0.309 nan 8.150 nan 0.000 0.448 190 A N -0.381 122.432 122.820 -0.012 0.000 1.933 190 A HA 0.185 4.505 4.320 -0.001 0.000 0.218 190 A C 2.509 180.157 177.584 0.108 0.000 1.175 190 A CA 2.069 54.130 52.037 0.041 0.000 0.628 190 A CB -1.000 17.976 19.000 -0.040 0.000 0.814 190 A HN 1.071 nan 8.150 nan 0.000 0.444 191 A N 0.028 122.869 122.820 0.035 0.000 1.858 191 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 191 A C 2.168 179.811 177.584 0.098 0.000 1.190 191 A CA 1.526 53.594 52.037 0.051 0.000 0.617 191 A CB -0.759 18.255 19.000 0.022 0.000 0.827 191 A HN 0.471 nan 8.150 nan 0.000 0.443 192 L N -0.723 120.552 121.223 0.088 0.000 1.997 192 L HA -0.297 4.043 4.340 -0.001 0.000 0.216 192 L C 2.772 179.732 176.870 0.150 0.000 1.074 192 L CA 2.245 57.159 54.840 0.123 0.000 0.763 192 L CB -0.633 41.478 42.059 0.087 0.000 0.890 192 L HN 0.665 nan 8.230 nan 0.000 0.434 193 E N -0.438 119.802 120.200 0.066 0.000 2.051 193 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 193 E C 2.079 178.468 176.600 -0.351 0.000 0.991 193 E CA 1.586 57.952 56.400 -0.058 0.000 0.799 193 E CB -0.028 29.663 29.700 -0.015 0.000 0.748 193 E HN 0.559 nan 8.360 nan 0.000 0.449 194 H N -1.105 117.839 119.070 -0.210 0.000 2.462 194 H HA 0.118 4.674 4.556 -0.001 0.000 0.292 194 H C -0.051 175.116 175.328 -0.268 0.000 1.049 194 H CA 1.413 57.309 56.048 -0.254 0.000 1.334 194 H CB 0.046 29.744 29.762 -0.107 0.000 1.404 194 H HN 0.286 nan 8.280 nan 0.000 0.544 195 H N 0.000 119.133 119.070 0.105 0.000 2.539 195 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 195 H CA 0.000 56.082 56.048 0.056 0.000 1.023 195 H CB 0.000 29.782 29.762 0.034 0.000 1.292 195 H HN 0.000 nan 8.280 nan 0.000 0.496