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 1j4g_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDVSFRLSGA TSSSYGVFIS NLRKALPNER KLYDIPLLRS SLPGSQRYAL DATA SEQUENCE IHLTNYADET ISVAIDVTNV YIMGYRAGDT SYFFNEASAT EAAKYVFKDA DATA SEQUENCE MRKVTLPYSG NYERLQTAAG KIRENIPLGL PALDSAITTL FYYNANSAAS DATA SEQUENCE ALMVLIQSTS EAARYKFIEQ QIGKRVDKTF LPSLAIISLE NSWSALSKQI DATA SEQUENCE QIASTNNGQF ESPVVLINAQ NQRVTITNVD AGVVTSNIAL L 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.362 176.300 0.103 0.000 1.140 0 M CA 0.000 55.342 55.300 0.071 0.000 0.988 0 M CB 0.000 32.640 32.600 0.066 0.000 1.302 1 D N 1.457 121.926 120.400 0.115 0.000 2.338 1 D HA 0.465 5.103 4.640 -0.003 0.000 0.255 1 D C -1.066 175.360 176.300 0.210 0.000 1.237 1 D CA 0.046 54.148 54.000 0.169 0.000 0.883 1 D CB 1.109 41.977 40.800 0.114 0.000 1.087 1 D HN 0.518 nan 8.370 nan 0.000 0.485 2 V N 4.597 124.668 119.914 0.261 0.000 2.353 2 V HA 0.367 4.485 4.120 -0.003 0.000 0.264 2 V C 0.333 176.666 176.094 0.398 0.000 1.049 2 V CA -0.241 62.230 62.300 0.284 0.000 0.896 2 V CB 0.307 32.255 31.823 0.207 0.000 1.025 2 V HN 0.703 nan 8.190 nan 0.000 0.475 3 S N 5.113 121.029 115.700 0.361 0.000 2.661 3 S HA 0.872 5.341 4.470 -0.003 0.000 0.285 3 S C -1.217 173.453 174.600 0.116 0.000 1.138 3 S CA -0.727 57.629 58.200 0.260 0.000 0.855 3 S CB 2.612 65.933 63.200 0.201 0.000 1.136 3 S HN 0.489 nan 8.310 nan 0.000 0.484 4 F N 1.108 120.846 119.950 -0.353 0.000 2.573 4 F HA 0.605 5.131 4.527 -0.003 0.000 0.316 4 F C -0.960 174.681 175.800 -0.264 0.000 1.148 4 F CA -0.791 56.907 58.000 -0.505 0.000 0.940 4 F CB 1.768 39.982 39.000 -1.310 0.000 1.214 4 F HN 0.675 nan 8.300 nan 0.000 0.448 5 R N 7.477 127.551 120.500 -0.711 0.000 2.310 5 R HA 0.374 4.712 4.340 -0.003 0.000 0.324 5 R C 0.443 176.210 176.300 -0.887 0.000 0.955 5 R CA -0.581 55.161 56.100 -0.597 0.000 0.830 5 R CB 1.799 31.924 30.300 -0.292 0.000 1.154 5 R HN 0.879 nan 8.270 nan 0.000 0.458 6 L N 0.949 121.738 121.223 -0.723 0.000 2.217 6 L HA -0.045 4.294 4.340 -0.003 0.000 0.211 6 L C 1.245 178.072 176.870 -0.071 0.000 1.107 6 L CA 1.087 55.617 54.840 -0.516 0.000 0.783 6 L CB 0.014 41.731 42.059 -0.570 0.000 0.919 6 L HN 0.468 nan 8.230 nan 0.000 0.442 7 S N 0.056 115.730 115.700 -0.044 0.000 2.414 7 S HA 0.367 4.835 4.470 -0.003 0.000 0.290 7 S C 0.950 175.531 174.600 -0.031 0.000 1.160 7 S CA 0.388 58.628 58.200 0.066 0.000 1.069 7 S CB 0.006 63.218 63.200 0.021 0.000 1.012 7 S HN 0.570 nan 8.310 nan 0.000 0.510 8 G N 3.086 111.879 108.800 -0.013 0.000 2.176 8 G HA2 -0.110 3.848 3.960 -0.003 0.000 0.232 8 G HA3 -0.110 3.848 3.960 -0.003 0.000 0.232 8 G C 0.275 175.168 174.900 -0.012 0.000 0.986 8 G CA -0.114 44.971 45.100 -0.025 0.000 0.643 8 G HN 1.333 nan 8.290 nan 0.000 0.522 9 A N 0.195 123.006 122.820 -0.015 0.000 2.425 9 A HA 0.755 5.074 4.320 -0.003 0.000 0.242 9 A C 0.873 178.529 177.584 0.120 0.000 1.077 9 A CA 1.508 53.571 52.037 0.043 0.000 0.781 9 A CB 0.348 19.363 19.000 0.026 0.000 1.020 9 A HN 1.922 nan 8.150 nan 0.000 0.494 10 T N -1.760 112.905 114.554 0.185 0.000 2.865 10 T HA 0.492 4.841 4.350 -0.003 0.000 0.294 10 T C 0.954 175.773 174.700 0.199 0.000 1.119 10 T CA 0.048 62.236 62.100 0.148 0.000 1.007 10 T CB 1.092 70.026 68.868 0.110 0.000 1.225 10 T HN 0.425 nan 8.240 nan 0.000 0.515 11 S N 0.844 116.627 115.700 0.138 0.000 2.374 11 S HA -0.133 4.336 4.470 -0.003 0.000 0.227 11 S C 2.220 176.932 174.600 0.186 0.000 1.037 11 S CA 1.841 60.129 58.200 0.148 0.000 1.024 11 S CB -0.722 62.526 63.200 0.080 0.000 0.861 11 S HN 0.737 nan 8.310 nan 0.000 0.456 12 S N 1.567 117.354 115.700 0.145 0.000 2.368 12 S HA -0.102 4.367 4.470 -0.003 0.000 0.224 12 S C 2.351 177.053 174.600 0.170 0.000 1.029 12 S CA 1.273 59.551 58.200 0.129 0.000 0.988 12 S CB -0.410 62.847 63.200 0.094 0.000 0.838 12 S HN 0.783 nan 8.310 nan 0.000 0.462 13 S N 0.540 116.376 115.700 0.228 0.000 2.402 13 S HA -0.120 4.349 4.470 -0.003 0.000 0.229 13 S C 1.747 176.594 174.600 0.412 0.000 1.021 13 S CA 0.806 59.186 58.200 0.300 0.000 0.974 13 S CB -0.687 62.697 63.200 0.307 0.000 0.800 13 S HN 0.586 nan 8.310 nan 0.000 0.484 14 Y N 2.744 123.201 120.300 0.263 0.000 2.263 14 Y HA 0.178 4.726 4.550 -0.003 0.000 0.292 14 Y C 2.446 178.348 175.900 0.004 0.000 1.130 14 Y CA 0.908 58.986 58.100 -0.038 0.000 1.179 14 Y CB -1.001 37.404 38.460 -0.092 0.000 0.998 14 Y HN 0.289 nan 8.280 nan 0.000 0.532 15 G N -0.543 108.276 108.800 0.032 0.000 2.422 15 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.218 15 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.218 15 G C 1.687 176.541 174.900 -0.076 0.000 1.146 15 G CA 1.304 46.365 45.100 -0.064 0.000 0.769 15 G HN 0.359 nan 8.290 nan 0.000 0.547 16 V N 0.467 120.394 119.914 0.022 0.000 2.358 16 V HA -0.089 4.029 4.120 -0.003 0.000 0.246 16 V C 2.307 178.430 176.094 0.047 0.000 1.047 16 V CA 1.651 63.978 62.300 0.045 0.000 1.035 16 V CB -0.594 31.292 31.823 0.105 0.000 0.658 16 V HN 0.406 nan 8.190 nan 0.000 0.452 17 F N 0.778 120.660 119.950 -0.112 0.000 2.095 17 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 17 F C 2.139 177.794 175.800 -0.242 0.000 1.104 17 F CA 1.627 59.540 58.000 -0.145 0.000 1.232 17 F CB -0.314 38.538 39.000 -0.246 0.000 0.987 17 F HN 0.038 nan 8.300 nan 0.000 0.475 18 I N -0.234 119.959 120.570 -0.629 0.000 2.315 18 I HA -0.223 3.946 4.170 -0.003 0.000 0.248 18 I C 2.728 178.600 176.117 -0.409 0.000 1.117 18 I CA 1.552 62.418 61.300 -0.723 0.000 1.404 18 I CB -1.689 35.925 38.000 -0.644 0.000 1.071 18 I HN 0.311 nan 8.210 nan 0.000 0.419 19 S N 1.147 116.697 115.700 -0.249 0.000 2.356 19 S HA -0.203 4.265 4.470 -0.003 0.000 0.223 19 S C 1.779 176.301 174.600 -0.129 0.000 1.032 19 S CA 1.852 59.966 58.200 -0.143 0.000 1.005 19 S CB -0.389 62.765 63.200 -0.075 0.000 0.867 19 S HN 0.497 nan 8.310 nan 0.000 0.449 20 N N 0.607 119.237 118.700 -0.117 0.000 2.120 20 N HA -0.110 4.628 4.740 -0.003 0.000 0.188 20 N C 1.737 177.175 175.510 -0.120 0.000 1.024 20 N CA 1.296 54.305 53.050 -0.067 0.000 0.852 20 N CB -0.265 38.233 38.487 0.018 0.000 1.003 20 N HN 0.316 nan 8.380 nan 0.000 0.424 21 L N 1.932 122.996 121.223 -0.264 0.000 2.017 21 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 21 L C 1.891 178.653 176.870 -0.181 0.000 1.073 21 L CA 1.562 56.236 54.840 -0.277 0.000 0.745 21 L CB -0.773 40.967 42.059 -0.532 0.000 0.894 21 L HN 0.008 nan 8.230 nan 0.000 0.432 22 R N -0.082 120.308 120.500 -0.183 0.000 2.091 22 R HA -0.152 4.187 4.340 -0.003 0.000 0.238 22 R C 2.259 178.513 176.300 -0.075 0.000 1.136 22 R CA 1.793 57.822 56.100 -0.119 0.000 0.959 22 R CB -0.361 29.874 30.300 -0.107 0.000 0.856 22 R HN 0.401 nan 8.270 nan 0.000 0.437 23 K N 0.099 120.459 120.400 -0.068 0.000 2.360 23 K HA -0.042 4.276 4.320 -0.003 0.000 0.201 23 K C 1.768 178.350 176.600 -0.030 0.000 1.046 23 K CA 1.027 57.291 56.287 -0.039 0.000 0.945 23 K CB 0.078 32.562 32.500 -0.027 0.000 0.750 23 K HN 0.173 nan 8.250 nan 0.000 0.464 24 A N 0.809 123.607 122.820 -0.037 0.000 2.208 24 A HA 0.073 4.392 4.320 -0.003 0.000 0.209 24 A C 0.646 178.213 177.584 -0.029 0.000 1.161 24 A CA 0.222 52.246 52.037 -0.022 0.000 0.782 24 A CB -0.119 18.872 19.000 -0.015 0.000 0.816 24 A HN 0.102 nan 8.150 nan 0.000 0.477 25 L N 1.252 122.453 121.223 -0.037 0.000 2.265 25 L HA 0.329 4.667 4.340 -0.003 0.000 0.288 25 L C -2.485 174.365 176.870 -0.033 0.000 1.058 25 L CA -2.104 52.714 54.840 -0.037 0.000 0.809 25 L CB 0.970 43.008 42.059 -0.035 0.000 1.179 25 L HN -0.008 nan 8.230 nan 0.000 0.429 26 P HA 0.104 nan 4.420 nan 0.000 0.269 26 P C -1.172 176.108 177.300 -0.032 0.000 1.215 26 P CA -0.194 62.883 63.100 -0.039 0.000 0.780 26 P CB 0.514 32.181 31.700 -0.053 0.000 0.898 27 N N 0.714 119.398 118.700 -0.028 0.000 2.321 27 N HA 0.130 4.868 4.740 -0.003 0.000 0.299 27 N C 0.714 176.207 175.510 -0.028 0.000 1.048 27 N CA -0.604 52.432 53.050 -0.023 0.000 0.836 27 N CB 1.198 39.675 38.487 -0.017 0.000 1.269 27 N HN 0.466 nan 8.380 nan 0.000 0.486 28 E N 1.481 121.663 120.200 -0.030 0.000 2.112 28 E HA -0.042 4.306 4.350 -0.003 0.000 0.190 28 E C 0.009 176.590 176.600 -0.032 0.000 0.979 28 E CA 1.067 57.447 56.400 -0.034 0.000 0.814 28 E CB 0.479 30.157 29.700 -0.038 0.000 0.762 28 E HN 0.694 nan 8.360 nan 0.000 0.460 29 R N -2.073 118.409 120.500 -0.029 0.000 3.340 29 R HA 0.326 4.664 4.340 -0.003 0.000 0.264 29 R C -1.397 174.888 176.300 -0.026 0.000 0.954 29 R CA -0.955 55.126 56.100 -0.031 0.000 0.808 29 R CB 0.497 30.773 30.300 -0.040 0.000 1.619 29 R HN -0.227 nan 8.270 nan 0.000 0.428 30 K N 0.327 120.708 120.400 -0.032 0.000 2.385 30 K HA 0.614 4.932 4.320 -0.003 0.000 0.248 30 K C -1.223 175.347 176.600 -0.051 0.000 0.955 30 K CA -0.865 55.408 56.287 -0.023 0.000 0.816 30 K CB 2.411 34.903 32.500 -0.013 0.000 1.250 30 K HN 0.337 nan 8.250 nan 0.000 0.434 31 L N 2.642 123.847 121.223 -0.030 0.000 2.409 31 L HA 0.345 4.683 4.340 -0.003 0.000 0.272 31 L C -0.946 175.948 176.870 0.039 0.000 0.980 31 L CA -0.871 53.913 54.840 -0.094 0.000 0.826 31 L CB 1.131 43.173 42.059 -0.027 0.000 1.268 31 L HN 0.655 nan 8.230 nan 0.000 0.407 32 Y N 2.319 122.629 120.300 0.017 0.000 3.225 32 Y HA -0.310 4.238 4.550 -0.002 0.000 0.211 32 Y C 0.727 176.642 175.900 0.025 0.000 1.223 32 Y CA 1.017 59.132 58.100 0.025 0.000 1.284 32 Y CB -1.972 36.510 38.460 0.038 0.000 1.367 32 Y HN 0.820 nan 8.280 nan 0.000 0.566 33 D N -2.316 118.146 120.400 0.103 0.000 3.079 33 D HA -0.225 4.413 4.640 -0.003 0.000 0.214 33 D C -0.120 176.222 176.300 0.071 0.000 1.145 33 D CA 1.512 55.556 54.000 0.074 0.000 0.958 33 D CB -1.287 39.562 40.800 0.082 0.000 1.117 33 D HN 0.552 nan 8.370 nan 0.000 0.416 34 I N 0.392 121.013 120.570 0.084 0.000 2.378 34 I HA 0.305 4.474 4.170 -0.003 0.000 0.291 34 I C -2.293 173.853 176.117 0.049 0.000 0.992 34 I CA -2.094 59.250 61.300 0.074 0.000 1.154 34 I CB 1.974 40.034 38.000 0.101 0.000 1.315 34 I HN -0.382 nan 8.210 nan 0.000 0.448 35 P HA 0.027 nan 4.420 nan 0.000 0.265 35 P C -0.888 176.429 177.300 0.029 0.000 1.193 35 P CA -0.183 62.931 63.100 0.023 0.000 0.765 35 P CB 0.500 32.210 31.700 0.017 0.000 0.823 36 L N 5.452 126.681 121.223 0.010 0.000 2.265 36 L HA 0.310 4.648 4.340 -0.003 0.000 0.289 36 L C -0.700 176.170 176.870 0.000 0.000 1.033 36 L CA -0.349 54.492 54.840 0.001 0.000 0.814 36 L CB -0.004 42.043 42.059 -0.020 0.000 1.203 36 L HN 0.222 nan 8.230 nan 0.000 0.423 37 L N 4.793 126.026 121.223 0.018 0.000 2.467 37 L HA 0.290 4.628 4.340 -0.003 0.000 0.270 37 L C 0.849 177.706 176.870 -0.021 0.000 1.205 37 L CA -0.397 54.450 54.840 0.011 0.000 0.828 37 L CB 0.044 42.136 42.059 0.055 0.000 1.101 37 L HN 0.540 nan 8.230 nan 0.000 0.479 38 R N 0.949 121.426 120.500 -0.037 0.000 2.489 38 R HA -0.004 4.334 4.340 -0.003 0.000 0.287 38 R C 1.235 177.498 176.300 -0.062 0.000 1.053 38 R CA 0.261 56.328 56.100 -0.055 0.000 1.036 38 R CB 0.718 30.976 30.300 -0.071 0.000 0.966 38 R HN 0.832 nan 8.270 nan 0.000 0.432 39 S N 0.828 116.491 115.700 -0.063 0.000 2.428 39 S HA -0.020 4.448 4.470 -0.003 0.000 0.230 39 S C 0.530 175.083 174.600 -0.078 0.000 1.014 39 S CA 0.257 58.416 58.200 -0.068 0.000 0.957 39 S CB 0.397 63.559 63.200 -0.063 0.000 0.784 39 S HN 0.437 nan 8.310 nan 0.000 0.499 40 S N 0.065 115.716 115.700 -0.082 0.000 2.543 40 S HA 0.716 5.185 4.470 -0.003 0.000 0.271 40 S C -1.270 173.267 174.600 -0.106 0.000 1.148 40 S CA -0.813 57.332 58.200 -0.092 0.000 0.914 40 S CB 1.701 64.857 63.200 -0.072 0.000 1.096 40 S HN 0.375 nan 8.310 nan 0.000 0.471 41 L N 3.265 124.406 121.223 -0.138 0.000 2.424 41 L HA 0.609 4.948 4.340 -0.003 0.000 0.258 41 L C -2.327 174.434 176.870 -0.182 0.000 0.995 41 L CA -2.023 52.720 54.840 -0.161 0.000 0.821 41 L CB 2.554 44.489 42.059 -0.207 0.000 1.383 41 L HN 0.436 nan 8.230 nan 0.000 0.410 42 P HA 0.098 nan 4.420 nan 0.000 0.275 42 P C 0.633 177.749 177.300 -0.307 0.000 1.228 42 P CA -0.242 62.758 63.100 -0.166 0.000 0.786 42 P CB 1.324 32.956 31.700 -0.113 0.000 0.927 43 G N 2.397 110.968 108.800 -0.381 0.000 2.547 43 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.221 43 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.221 43 G C 1.554 175.740 174.900 -1.191 0.000 1.140 43 G CA 1.334 45.888 45.100 -0.910 0.000 0.760 43 G HN 0.658 nan 8.290 nan 0.000 0.583 44 S N -0.888 114.377 115.700 -0.726 0.000 2.507 44 S HA 0.001 4.469 4.470 -0.003 0.000 0.235 44 S C 1.844 176.320 174.600 -0.207 0.000 0.988 44 S CA 1.364 59.376 58.200 -0.313 0.000 0.944 44 S CB 0.048 63.224 63.200 -0.040 0.000 0.762 44 S HN 0.409 nan 8.310 nan 0.000 0.526 45 Q N -0.124 119.518 119.800 -0.263 0.000 2.189 45 Q HA 0.304 4.643 4.340 -0.003 0.000 0.223 45 Q C 1.657 177.495 176.000 -0.270 0.000 0.828 45 Q CA -0.069 55.617 55.803 -0.193 0.000 0.967 45 Q CB 0.271 28.921 28.738 -0.148 0.000 1.139 45 Q HN 0.667 nan 8.270 nan 0.000 0.497 46 R N -0.323 119.899 120.500 -0.464 0.000 2.240 46 R HA 0.041 4.379 4.340 -0.003 0.000 0.203 46 R C -0.365 175.406 176.300 -0.880 0.000 1.011 46 R CA 0.532 56.201 56.100 -0.719 0.000 1.007 46 R CB 0.495 30.197 30.300 -0.997 0.000 0.911 46 R HN -0.064 nan 8.270 nan 0.000 0.468 47 Y N -0.696 119.546 120.300 -0.097 0.000 2.429 47 Y HA 0.643 5.191 4.550 -0.003 0.000 0.342 47 Y C -0.093 175.785 175.900 -0.037 0.000 1.004 47 Y CA -1.169 56.902 58.100 -0.048 0.000 1.075 47 Y CB 2.000 40.442 38.460 -0.030 0.000 1.214 47 Y HN -0.061 nan 8.280 nan 0.000 0.455 48 A N 3.206 126.100 122.820 0.122 0.000 2.413 48 A HA 0.887 5.206 4.320 -0.003 0.000 0.307 48 A C -1.775 175.842 177.584 0.055 0.000 1.087 48 A CA -0.713 51.362 52.037 0.065 0.000 0.750 48 A CB 1.245 20.264 19.000 0.031 0.000 1.296 48 A HN 0.573 nan 8.150 nan 0.000 0.423 49 L N 1.689 122.933 121.223 0.035 0.000 2.333 49 L HA 0.717 5.055 4.340 -0.003 0.000 0.269 49 L C -0.144 176.669 176.870 -0.094 0.000 1.010 49 L CA -0.358 54.470 54.840 -0.020 0.000 0.818 49 L CB 1.098 43.165 42.059 0.013 0.000 1.306 49 L HN 0.835 nan 8.230 nan 0.000 0.430 50 I N -1.419 119.033 120.570 -0.197 0.000 2.769 50 I HA 0.565 4.733 4.170 -0.003 0.000 0.298 50 I C -1.056 174.837 176.117 -0.373 0.000 1.128 50 I CA -0.668 60.565 61.300 -0.113 0.000 1.031 50 I CB 2.804 40.920 38.000 0.193 0.000 1.235 50 I HN 0.455 nan 8.210 nan 0.000 0.423 51 H N 5.054 124.260 119.070 0.226 0.000 2.538 51 H HA 0.679 5.234 4.556 -0.003 0.000 0.353 51 H C -1.361 174.010 175.328 0.071 0.000 1.109 51 H CA -0.729 55.407 56.048 0.148 0.000 1.192 51 H CB 2.614 32.446 29.762 0.117 0.000 1.555 51 H HN 0.410 nan 8.280 nan 0.000 0.518 52 L N 2.087 123.383 121.223 0.122 0.000 2.385 52 L HA 0.346 4.684 4.340 -0.003 0.000 0.273 52 L C 0.139 176.990 176.870 -0.032 0.000 0.990 52 L CA -0.332 54.518 54.840 0.017 0.000 0.821 52 L CB 2.212 44.290 42.059 0.032 0.000 1.279 52 L HN 0.553 nan 8.230 nan 0.000 0.412 53 T N 1.594 116.076 114.554 -0.120 0.000 2.792 53 T HA 0.410 4.759 4.350 -0.003 0.000 0.280 53 T C -0.094 174.462 174.700 -0.241 0.000 0.990 53 T CA -0.836 61.164 62.100 -0.166 0.000 0.960 53 T CB 1.116 69.894 68.868 -0.149 0.000 0.939 53 T HN 0.653 nan 8.240 nan 0.000 0.439 54 N N 1.568 120.119 118.700 -0.249 0.000 2.322 54 N HA 0.093 4.831 4.740 -0.003 0.000 0.270 54 N C 0.668 176.033 175.510 -0.243 0.000 1.286 54 N CA -0.464 52.396 53.050 -0.317 0.000 0.948 54 N CB 0.087 38.410 38.487 -0.273 0.000 1.164 54 N HN 0.378 nan 8.380 nan 0.000 0.551 55 Y N -1.413 118.819 120.300 -0.114 0.000 2.256 55 Y HA 0.054 4.603 4.550 -0.003 0.000 0.288 55 Y C 2.098 177.940 175.900 -0.096 0.000 1.155 55 Y CA 1.262 59.301 58.100 -0.102 0.000 1.203 55 Y CB -1.014 37.401 38.460 -0.074 0.000 0.980 55 Y HN 0.702 nan 8.280 nan 0.000 0.530 56 A N -0.405 122.432 122.820 0.028 0.000 2.327 56 A HA 0.158 4.476 4.320 -0.003 0.000 0.228 56 A C 0.440 177.978 177.584 -0.077 0.000 1.275 56 A CA 0.675 52.703 52.037 -0.014 0.000 0.875 56 A CB -0.833 18.161 19.000 -0.009 0.000 0.925 56 A HN 0.404 nan 8.150 nan 0.000 0.493 57 D N -0.443 119.897 120.400 -0.100 0.000 2.800 57 D HA -0.148 4.491 4.640 -0.003 0.000 0.232 57 D C -0.275 175.901 176.300 -0.206 0.000 1.137 57 D CA 1.306 55.231 54.000 -0.125 0.000 0.718 57 D CB -1.353 39.401 40.800 -0.076 0.000 1.084 57 D HN 0.720 nan 8.370 nan 0.000 0.432 58 E N -0.053 119.943 120.200 -0.340 0.000 2.175 58 E HA 0.523 4.872 4.350 -0.003 0.000 0.278 58 E C -0.363 175.940 176.600 -0.495 0.000 0.969 58 E CA -0.523 55.459 56.400 -0.696 0.000 0.796 58 E CB 1.494 30.532 29.700 -1.104 0.000 1.104 58 E HN 0.065 nan 8.360 nan 0.000 0.395 59 T N 3.348 117.716 114.554 -0.310 0.000 2.829 59 T HA 0.527 4.876 4.350 -0.003 0.000 0.280 59 T C -0.090 174.710 174.700 0.168 0.000 0.999 59 T CA -0.668 61.413 62.100 -0.033 0.000 0.983 59 T CB 0.469 69.361 68.868 0.041 0.000 0.968 59 T HN 0.399 nan 8.240 nan 0.000 0.446 60 I N -0.635 120.019 120.570 0.140 0.000 2.530 60 I HA 0.782 4.951 4.170 -0.003 0.000 0.297 60 I C -0.311 175.919 176.117 0.189 0.000 1.011 60 I CA -0.752 60.668 61.300 0.201 0.000 1.107 60 I CB 2.102 40.185 38.000 0.139 0.000 1.285 60 I HN 0.344 nan 8.210 nan 0.000 0.436 61 S N 4.124 119.943 115.700 0.199 0.000 2.489 61 S HA 0.659 5.128 4.470 -0.003 0.000 0.291 61 S C -0.287 174.479 174.600 0.275 0.000 1.151 61 S CA -0.601 57.742 58.200 0.239 0.000 1.082 61 S CB 1.855 65.279 63.200 0.374 0.000 1.019 61 S HN 0.466 nan 8.310 nan 0.000 0.492 62 V N 2.326 122.377 119.914 0.229 0.000 2.495 62 V HA 0.707 4.826 4.120 -0.003 0.000 0.298 62 V C 0.064 176.297 176.094 0.231 0.000 1.031 62 V CA -0.907 61.553 62.300 0.268 0.000 0.871 62 V CB 1.520 33.451 31.823 0.180 0.000 0.988 62 V HN 0.969 nan 8.190 nan 0.000 0.432 63 A N 6.372 129.335 122.820 0.238 0.000 2.289 63 A HA 0.843 5.161 4.320 -0.003 0.000 0.298 63 A C -0.536 177.156 177.584 0.180 0.000 1.208 63 A CA -0.326 51.771 52.037 0.100 0.000 0.845 63 A CB 0.172 19.157 19.000 -0.025 0.000 1.125 63 A HN 0.772 nan 8.150 nan 0.000 0.517 64 I N 1.854 122.532 120.570 0.179 0.000 2.474 64 I HA 0.232 4.400 4.170 -0.003 0.000 0.294 64 I C -0.615 175.659 176.117 0.263 0.000 1.005 64 I CA -0.784 60.636 61.300 0.200 0.000 1.113 64 I CB 2.062 40.128 38.000 0.111 0.000 1.289 64 I HN 0.589 nan 8.210 nan 0.000 0.436 65 D N 5.318 125.881 120.400 0.270 0.000 2.336 65 D HA 0.079 4.717 4.640 -0.003 0.000 0.249 65 D C 1.050 177.363 176.300 0.021 0.000 1.213 65 D CA -0.277 53.833 54.000 0.184 0.000 0.870 65 D CB 1.730 42.643 40.800 0.189 0.000 1.076 65 D HN 0.424 nan 8.370 nan 0.000 0.483 66 V N 2.268 122.134 119.914 -0.080 0.000 3.078 66 V HA -0.142 3.977 4.120 -0.003 0.000 0.265 66 V C 1.901 177.958 176.094 -0.062 0.000 1.122 66 V CA 1.903 64.162 62.300 -0.069 0.000 1.141 66 V CB -1.382 30.383 31.823 -0.097 0.000 0.735 66 V HN 0.656 nan 8.190 nan 0.000 0.498 67 T N -0.520 113.977 114.554 -0.095 0.000 2.995 67 T HA -0.054 4.295 4.350 -0.003 0.000 0.269 67 T C 1.191 175.888 174.700 -0.004 0.000 1.091 67 T CA 1.460 63.515 62.100 -0.075 0.000 1.128 67 T CB -0.510 68.284 68.868 -0.123 0.000 0.891 67 T HN 0.755 nan 8.240 nan 0.000 0.492 68 N N -0.618 118.094 118.700 0.021 0.000 2.110 68 N HA 0.140 4.878 4.740 -0.003 0.000 0.230 68 N C 0.476 176.120 175.510 0.223 0.000 1.353 68 N CA 0.310 53.466 53.050 0.177 0.000 0.807 68 N CB 0.034 38.496 38.487 -0.042 0.000 1.244 68 N HN 0.347 nan 8.380 nan 0.000 0.504 69 V N -1.730 118.248 119.914 0.108 0.000 2.666 69 V HA -0.309 3.809 4.120 -0.003 0.000 0.147 69 V C -0.263 175.935 176.094 0.172 0.000 0.450 69 V CA 1.238 63.572 62.300 0.056 0.000 1.232 69 V CB -3.108 28.636 31.823 -0.131 0.000 1.437 69 V HN 0.313 nan 8.190 nan 0.000 1.056 70 Y N 0.555 120.866 120.300 0.019 0.000 2.497 70 Y HA 0.480 5.028 4.550 -0.002 0.000 0.334 70 Y C 0.891 176.860 175.900 0.114 0.000 1.199 70 Y CA -1.454 56.670 58.100 0.040 0.000 1.425 70 Y CB 0.312 38.812 38.460 0.066 0.000 1.291 70 Y HN 0.118 nan 8.280 nan 0.000 0.562 71 I N 4.922 125.660 120.570 0.280 0.000 2.441 71 I HA -0.007 4.161 4.170 -0.003 0.000 0.287 71 I C 0.864 177.278 176.117 0.494 0.000 1.049 71 I CA -0.113 61.387 61.300 0.332 0.000 1.381 71 I CB 1.114 39.310 38.000 0.328 0.000 1.409 71 I HN 0.711 nan 8.210 nan 0.000 0.523 72 M N 4.015 123.875 119.600 0.434 0.000 2.545 72 M HA 0.287 4.765 4.480 -0.003 0.000 0.264 72 M C 0.836 177.378 176.300 0.402 0.000 1.155 72 M CA 0.307 55.905 55.300 0.496 0.000 1.162 72 M CB 0.306 33.131 32.600 0.375 0.000 1.330 72 M HN 0.733 nan 8.290 nan 0.000 0.479 73 G N -0.160 108.731 108.800 0.152 0.000 2.320 73 G HA2 0.431 4.389 3.960 -0.003 0.000 0.296 73 G HA3 0.431 4.389 3.960 -0.003 0.000 0.296 73 G C -2.250 172.650 174.900 0.000 0.000 1.306 73 G CA -0.684 44.300 45.100 -0.194 0.000 0.836 73 G HN 0.272 nan 8.290 nan 0.000 0.517 74 Y N -1.159 118.996 120.300 -0.242 0.000 2.644 74 Y HA 0.904 5.453 4.550 -0.003 0.000 0.338 74 Y C -0.639 175.012 175.900 -0.415 0.000 1.119 74 Y CA -1.571 56.443 58.100 -0.142 0.000 1.060 74 Y CB 1.729 40.128 38.460 -0.102 0.000 1.294 74 Y HN 0.734 nan 8.280 nan 0.000 0.472 75 R N 1.851 122.036 120.500 -0.525 0.000 2.628 75 R HA 0.880 5.218 4.340 -0.003 0.000 0.288 75 R C -1.960 174.241 176.300 -0.165 0.000 0.980 75 R CA -0.919 54.744 56.100 -0.729 0.000 0.891 75 R CB 1.863 31.345 30.300 -1.363 0.000 1.188 75 R HN 1.126 nan 8.270 nan 0.000 0.450 76 A N 3.072 125.816 122.820 -0.125 0.000 2.375 76 A HA 0.631 4.949 4.320 -0.003 0.000 0.291 76 A C 0.495 177.919 177.584 -0.267 0.000 1.160 76 A CA 0.067 52.052 52.037 -0.088 0.000 0.747 76 A CB 1.155 20.098 19.000 -0.096 0.000 1.170 76 A HN 1.128 nan 8.150 nan 0.000 0.458 77 G N 2.102 110.791 108.800 -0.185 0.000 2.596 77 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.304 77 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.304 77 G C 0.277 175.080 174.900 -0.161 0.000 1.189 77 G CA 0.739 45.739 45.100 -0.166 0.000 0.986 77 G HN 0.713 nan 8.290 nan 0.000 0.548 78 D N 1.588 121.884 120.400 -0.173 0.000 2.358 78 D HA 0.288 4.926 4.640 -0.003 0.000 0.224 78 D C 0.468 176.630 176.300 -0.230 0.000 1.123 78 D CA 0.860 54.763 54.000 -0.162 0.000 0.833 78 D CB 0.403 41.134 40.800 -0.115 0.000 0.946 78 D HN 0.299 nan 8.370 nan 0.000 0.505 79 T N 0.279 114.640 114.554 -0.321 0.000 2.841 79 T HA 0.367 4.715 4.350 -0.003 0.000 0.283 79 T C 0.131 174.399 174.700 -0.720 0.000 1.000 79 T CA -0.697 61.102 62.100 -0.502 0.000 0.977 79 T CB 2.151 70.677 68.868 -0.568 0.000 0.979 79 T HN -0.044 nan 8.240 nan 0.000 0.446 80 S N 1.947 117.192 115.700 -0.758 0.000 2.608 80 S HA 0.775 5.243 4.470 -0.003 0.000 0.291 80 S C -1.484 172.471 174.600 -1.075 0.000 1.146 80 S CA -0.782 56.944 58.200 -0.791 0.000 1.043 80 S CB 0.749 63.763 63.200 -0.309 0.000 1.037 80 S HN 0.620 nan 8.310 nan 0.000 0.520 81 Y N 0.317 120.099 120.300 -0.864 0.000 2.331 81 Y HA 0.601 5.149 4.550 -0.003 0.000 0.326 81 Y C -1.015 174.450 175.900 -0.726 0.000 1.020 81 Y CA -0.933 56.708 58.100 -0.764 0.000 1.136 81 Y CB 1.165 38.982 38.460 -1.071 0.000 1.157 81 Y HN 0.668 nan 8.280 nan 0.000 0.444 82 F N 2.037 121.891 119.950 -0.160 0.000 2.538 82 F HA 0.580 5.106 4.527 -0.002 0.000 0.325 82 F C -0.312 175.446 175.800 -0.069 0.000 1.066 82 F CA -1.173 56.769 58.000 -0.095 0.000 0.946 82 F CB 1.100 40.083 39.000 -0.029 0.000 1.199 82 F HN 0.239 nan 8.300 nan 0.000 0.473 83 F N 0.807 120.928 119.950 0.285 0.000 2.496 83 F HA 0.045 4.570 4.527 -0.003 0.000 0.344 83 F C 1.023 176.911 175.800 0.147 0.000 1.155 83 F CA -0.321 57.799 58.000 0.200 0.000 1.302 83 F CB 0.294 39.429 39.000 0.225 0.000 1.159 83 F HN 0.413 nan 8.300 nan 0.000 0.595 84 N N 2.581 121.483 118.700 0.335 0.000 2.895 84 N HA 0.116 4.855 4.740 -0.003 0.000 0.277 84 N C -1.096 174.518 175.510 0.173 0.000 1.185 84 N CA -0.111 53.049 53.050 0.182 0.000 1.106 84 N CB -0.337 38.218 38.487 0.112 0.000 1.422 84 N HN 0.703 nan 8.380 nan 0.000 0.521 85 E N 0.151 120.455 120.200 0.174 0.000 2.390 85 E HA 0.344 4.693 4.350 -0.003 0.000 0.280 85 E C -0.095 176.571 176.600 0.110 0.000 0.992 85 E CA -1.031 55.451 56.400 0.136 0.000 0.790 85 E CB 0.609 30.401 29.700 0.153 0.000 1.248 85 E HN 0.095 nan 8.360 nan 0.000 0.447 86 A N 1.948 124.817 122.820 0.082 0.000 1.892 86 A HA -0.270 4.049 4.320 -0.003 0.000 0.218 86 A C 2.195 179.822 177.584 0.072 0.000 1.188 86 A CA 2.927 55.000 52.037 0.061 0.000 0.631 86 A CB -1.288 17.742 19.000 0.050 0.000 0.822 86 A HN 0.797 nan 8.150 nan 0.000 0.447 87 S N 0.157 115.918 115.700 0.103 0.000 2.382 87 S HA 0.002 4.471 4.470 -0.003 0.000 0.228 87 S C 2.056 176.730 174.600 0.124 0.000 1.027 87 S CA 1.430 59.711 58.200 0.135 0.000 0.991 87 S CB -0.727 62.562 63.200 0.148 0.000 0.823 87 S HN 0.979 nan 8.310 nan 0.000 0.469 88 A N 1.648 124.553 122.820 0.142 0.000 1.930 88 A HA 0.020 4.338 4.320 -0.003 0.000 0.217 88 A C 2.389 179.893 177.584 -0.134 0.000 1.175 88 A CA 1.808 53.924 52.037 0.132 0.000 0.627 88 A CB -1.492 17.716 19.000 0.346 0.000 0.815 88 A HN 0.533 nan 8.150 nan 0.000 0.443 89 T N -0.000 114.497 114.554 -0.094 0.000 2.746 89 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 89 T C 1.831 176.392 174.700 -0.232 0.000 1.039 89 T CA 1.507 63.492 62.100 -0.191 0.000 1.142 89 T CB -0.188 68.630 68.868 -0.083 0.000 0.866 89 T HN 0.439 nan 8.240 nan 0.000 0.444 90 E N 1.247 121.381 120.200 -0.109 0.000 2.072 90 E HA 0.002 4.351 4.350 -0.003 0.000 0.191 90 E C 2.574 179.079 176.600 -0.158 0.000 0.985 90 E CA 1.066 57.454 56.400 -0.020 0.000 0.801 90 E CB -0.612 29.183 29.700 0.158 0.000 0.750 90 E HN 0.494 nan 8.360 nan 0.000 0.452 91 A N 1.585 124.117 122.820 -0.479 0.000 1.908 91 A HA -0.160 4.159 4.320 -0.003 0.000 0.218 91 A C 2.392 179.593 177.584 -0.639 0.000 1.181 91 A CA 2.191 53.635 52.037 -0.989 0.000 0.627 91 A CB -0.634 17.889 19.000 -0.795 0.000 0.818 91 A HN 0.262 nan 8.150 nan 0.000 0.445 92 A N -0.593 121.657 122.820 -0.949 0.000 2.125 92 A HA -0.114 4.205 4.320 -0.003 0.000 0.219 92 A C 1.959 179.261 177.584 -0.469 0.000 1.156 92 A CA 1.581 52.980 52.037 -1.064 0.000 0.671 92 A CB -0.360 17.795 19.000 -1.409 0.000 0.794 92 A HN 0.585 nan 8.150 nan 0.000 0.459 93 K N -2.081 118.074 120.400 -0.408 0.000 2.365 93 K HA 0.037 4.355 4.320 -0.003 0.000 0.197 93 K C 0.565 176.791 176.600 -0.623 0.000 1.042 93 K CA 0.893 56.894 56.287 -0.477 0.000 0.987 93 K CB 0.015 32.188 32.500 -0.545 0.000 0.779 93 K HN 0.706 nan 8.250 nan 0.000 0.484 94 Y N -0.333 119.881 120.300 -0.143 0.000 2.430 94 Y HA 0.075 4.624 4.550 -0.003 0.000 0.254 94 Y C 0.603 176.463 175.900 -0.067 0.000 1.088 94 Y CA -0.750 57.320 58.100 -0.050 0.000 1.267 94 Y CB 1.070 39.577 38.460 0.079 0.000 1.204 94 Y HN -0.220 nan 8.280 nan 0.000 0.515 95 V N -5.236 114.657 119.914 -0.034 0.000 3.040 95 V HA 0.467 4.585 4.120 -0.003 0.000 0.312 95 V C -0.149 175.904 176.094 -0.069 0.000 1.115 95 V CA -1.671 60.529 62.300 -0.167 0.000 0.998 95 V CB 1.521 33.071 31.823 -0.456 0.000 1.042 95 V HN 0.183 nan 8.190 nan 0.000 0.433 96 F N -0.378 119.655 119.950 0.139 0.000 3.100 96 F HA -0.219 4.307 4.527 -0.002 0.000 0.284 96 F C 1.406 177.246 175.800 0.066 0.000 0.875 96 F CA 1.096 59.155 58.000 0.098 0.000 1.039 96 F CB -2.407 36.648 39.000 0.092 0.000 1.111 96 F HN 0.799 nan 8.300 nan 0.000 0.575 97 K N 0.375 120.882 120.400 0.178 0.000 2.281 97 K HA -0.178 4.140 4.320 -0.003 0.000 0.203 97 K C 1.316 177.951 176.600 0.058 0.000 1.046 97 K CA 1.584 57.916 56.287 0.076 0.000 0.938 97 K CB -0.242 32.264 32.500 0.011 0.000 0.737 97 K HN 0.543 nan 8.250 nan 0.000 0.458 98 D N 0.028 120.475 120.400 0.078 0.000 2.342 98 D HA 0.069 4.708 4.640 -0.003 0.000 0.221 98 D C 0.075 176.386 176.300 0.019 0.000 1.101 98 D CA -0.273 53.751 54.000 0.039 0.000 0.837 98 D CB -0.118 40.706 40.800 0.040 0.000 0.938 98 D HN -0.014 nan 8.370 nan 0.000 0.508 99 A N 0.595 123.427 122.820 0.021 0.000 2.511 99 A HA 0.205 4.523 4.320 -0.003 0.000 0.242 99 A C 1.404 178.948 177.584 -0.068 0.000 1.069 99 A CA -0.205 51.802 52.037 -0.050 0.000 0.763 99 A CB 0.171 19.117 19.000 -0.091 0.000 1.001 99 A HN 0.194 nan 8.150 nan 0.000 0.498 100 M N 1.002 120.550 119.600 -0.087 0.000 2.229 100 M HA -0.055 4.424 4.480 -0.003 0.000 0.264 100 M C 0.919 177.157 176.300 -0.103 0.000 1.063 100 M CA 1.550 56.802 55.300 -0.080 0.000 1.114 100 M CB -0.100 32.456 32.600 -0.074 0.000 1.387 100 M HN 0.697 nan 8.290 nan 0.000 0.420 101 R N -0.142 120.266 120.500 -0.152 0.000 2.795 101 R HA 0.535 4.873 4.340 -0.003 0.000 0.275 101 R C -1.081 175.068 176.300 -0.252 0.000 0.981 101 R CA -0.703 55.287 56.100 -0.183 0.000 0.917 101 R CB 2.113 32.294 30.300 -0.200 0.000 1.202 101 R HN -0.035 nan 8.270 nan 0.000 0.469 102 K N 1.066 121.325 120.400 -0.235 0.000 2.468 102 K HA 0.536 4.855 4.320 -0.003 0.000 0.252 102 K C -1.568 174.864 176.600 -0.280 0.000 0.932 102 K CA -0.865 55.270 56.287 -0.253 0.000 0.794 102 K CB 2.875 35.311 32.500 -0.106 0.000 1.241 102 K HN 0.278 nan 8.250 nan 0.000 0.428 103 V N 0.612 120.297 119.914 -0.382 0.000 2.789 103 V HA 0.529 4.647 4.120 -0.003 0.000 0.311 103 V C -1.224 174.764 176.094 -0.177 0.000 1.073 103 V CA -0.212 61.909 62.300 -0.298 0.000 0.921 103 V CB 2.240 33.818 31.823 -0.408 0.000 1.009 103 V HN 0.760 nan 8.190 nan 0.000 0.426 104 T N 7.733 122.231 114.554 -0.093 0.000 2.753 104 T HA 0.503 4.851 4.350 -0.003 0.000 0.297 104 T C 0.061 174.723 174.700 -0.064 0.000 0.981 104 T CA -0.170 61.911 62.100 -0.032 0.000 0.956 104 T CB 0.372 69.234 68.868 -0.010 0.000 0.936 104 T HN 0.657 nan 8.240 nan 0.000 0.463 105 L N 5.801 126.972 121.223 -0.088 0.000 2.529 105 L HA 0.098 4.436 4.340 -0.003 0.000 0.287 105 L C -0.650 176.036 176.870 -0.307 0.000 1.241 105 L CA -1.350 53.361 54.840 -0.214 0.000 0.857 105 L CB 0.300 42.207 42.059 -0.253 0.000 1.113 105 L HN 0.417 nan 8.230 nan 0.000 0.504 106 P HA -0.127 nan 4.420 nan 0.000 0.231 106 P C -0.829 176.337 177.300 -0.222 0.000 1.158 106 P CA 1.322 64.245 63.100 -0.294 0.000 0.763 106 P CB -0.042 31.578 31.700 -0.133 0.000 0.805 107 Y N -2.587 117.846 120.300 0.221 0.000 2.677 107 Y HA 0.609 5.157 4.550 -0.003 0.000 0.334 107 Y C 0.369 176.414 175.900 0.242 0.000 1.154 107 Y CA -2.269 55.947 58.100 0.194 0.000 1.070 107 Y CB -0.117 38.443 38.460 0.166 0.000 1.294 107 Y HN -0.244 nan 8.280 nan 0.000 0.475 108 S N -0.687 115.207 115.700 0.324 0.000 2.655 108 S HA 0.503 4.972 4.470 -0.003 0.000 0.265 108 S C 0.954 175.384 174.600 -0.283 0.000 1.240 108 S CA -0.181 58.084 58.200 0.109 0.000 0.986 108 S CB 0.875 64.099 63.200 0.039 0.000 0.985 108 S HN 1.380 nan 8.310 nan 0.000 0.562 109 G N 0.589 108.858 108.800 -0.885 0.000 3.210 109 G HA2 0.062 4.020 3.960 -0.003 0.000 0.220 109 G HA3 0.062 4.020 3.960 -0.003 0.000 0.220 109 G C 0.473 174.932 174.900 -0.735 0.000 1.200 109 G CA -0.458 43.737 45.100 -1.509 0.000 0.834 109 G HN 0.833 nan 8.290 nan 0.000 0.524 110 N N -0.384 118.057 118.700 -0.431 0.000 2.529 110 N HA 0.058 4.797 4.740 -0.003 0.000 0.278 110 N C 0.666 176.031 175.510 -0.241 0.000 1.146 110 N CA -0.501 52.338 53.050 -0.352 0.000 0.980 110 N CB 0.902 39.290 38.487 -0.165 0.000 1.124 110 N HN 0.011 nan 8.380 nan 0.000 0.458 111 Y N 1.427 121.645 120.300 -0.138 0.000 2.207 111 Y HA -0.121 4.427 4.550 -0.002 0.000 0.287 111 Y C 2.172 178.023 175.900 -0.082 0.000 1.156 111 Y CA 1.010 59.047 58.100 -0.105 0.000 1.182 111 Y CB -0.210 38.204 38.460 -0.078 0.000 0.979 111 Y HN 0.600 nan 8.280 nan 0.000 0.521 112 E N -0.023 120.230 120.200 0.087 0.000 2.085 112 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 112 E C 2.264 178.875 176.600 0.018 0.000 0.994 112 E CA 0.971 57.399 56.400 0.047 0.000 0.801 112 E CB -0.143 29.579 29.700 0.037 0.000 0.743 112 E HN 0.414 nan 8.360 nan 0.000 0.453 113 R N 0.336 120.836 120.500 -0.000 0.000 2.073 113 R HA 0.036 4.375 4.340 -0.003 0.000 0.229 113 R C 2.662 178.912 176.300 -0.083 0.000 1.120 113 R CA 0.480 56.580 56.100 0.000 0.000 0.967 113 R CB -0.805 29.519 30.300 0.041 0.000 0.862 113 R HN 0.238 nan 8.270 nan 0.000 0.436 114 L N 0.953 122.095 121.223 -0.135 0.000 2.093 114 L HA -0.157 4.181 4.340 -0.003 0.000 0.208 114 L C 2.600 179.391 176.870 -0.131 0.000 1.085 114 L CA 1.312 56.010 54.840 -0.237 0.000 0.755 114 L CB -0.429 41.554 42.059 -0.126 0.000 0.904 114 L HN 0.205 nan 8.230 nan 0.000 0.435 115 Q N -0.712 119.062 119.800 -0.042 0.000 2.084 115 Q HA -0.167 4.171 4.340 -0.003 0.000 0.202 115 Q C 2.190 178.169 176.000 -0.036 0.000 0.978 115 Q CA 1.958 57.741 55.803 -0.034 0.000 0.844 115 Q CB -0.195 28.533 28.738 -0.016 0.000 0.898 115 Q HN 0.464 nan 8.270 nan 0.000 0.426 116 T N 0.841 115.379 114.554 -0.025 0.000 2.777 116 T HA -0.133 4.215 4.350 -0.003 0.000 0.266 116 T C 1.907 176.601 174.700 -0.010 0.000 1.040 116 T CA 1.221 63.317 62.100 -0.007 0.000 1.141 116 T CB -0.258 68.619 68.868 0.014 0.000 0.868 116 T HN 0.387 nan 8.240 nan 0.000 0.444 117 A N 1.290 124.084 122.820 -0.042 0.000 1.933 117 A HA 0.197 4.515 4.320 -0.003 0.000 0.218 117 A C 2.524 180.089 177.584 -0.031 0.000 1.175 117 A CA 1.725 53.745 52.037 -0.028 0.000 0.628 117 A CB -0.877 18.024 19.000 -0.164 0.000 0.814 117 A HN 0.504 nan 8.150 nan 0.000 0.444 118 A N -1.943 120.837 122.820 -0.068 0.000 2.119 118 A HA 0.381 4.700 4.320 -0.003 0.000 0.216 118 A C 1.957 179.526 177.584 -0.026 0.000 1.152 118 A CA 1.342 53.352 52.037 -0.045 0.000 0.708 118 A CB -0.902 18.062 19.000 -0.059 0.000 0.805 118 A HN 1.907 nan 8.150 nan 0.000 0.460 119 G N -1.107 107.680 108.800 -0.021 0.000 2.153 119 G HA2 -0.259 3.700 3.960 -0.003 0.000 0.252 119 G HA3 -0.259 3.700 3.960 -0.003 0.000 0.252 119 G C 0.064 174.951 174.900 -0.022 0.000 0.994 119 G CA 0.845 45.937 45.100 -0.014 0.000 0.698 119 G HN 0.660 nan 8.290 nan 0.000 0.521 120 K N -0.568 119.813 120.400 -0.031 0.000 2.536 120 K HA 0.656 4.975 4.320 -0.003 0.000 0.269 120 K C 0.141 176.712 176.600 -0.050 0.000 0.965 120 K CA -0.865 55.399 56.287 -0.039 0.000 0.860 120 K CB 2.150 34.623 32.500 -0.044 0.000 1.423 120 K HN 0.402 nan 8.250 nan 0.000 0.438 121 I N -1.662 118.873 120.570 -0.058 0.000 2.577 121 I HA 0.397 4.566 4.170 -0.003 0.000 0.305 121 I C 0.931 176.983 176.117 -0.108 0.000 0.986 121 I CA -0.855 60.399 61.300 -0.076 0.000 1.189 121 I CB 1.633 39.593 38.000 -0.066 0.000 1.355 121 I HN 0.523 nan 8.210 nan 0.000 0.476 122 R N 1.879 122.283 120.500 -0.159 0.000 2.119 122 R HA -0.210 4.128 4.340 -0.003 0.000 0.246 122 R C 1.627 177.826 176.300 -0.168 0.000 1.146 122 R CA 2.392 58.370 56.100 -0.203 0.000 0.962 122 R CB -0.483 29.619 30.300 -0.329 0.000 0.863 122 R HN 0.741 nan 8.270 nan 0.000 0.442 123 E N 0.215 120.333 120.200 -0.138 0.000 2.187 123 E HA -0.167 4.181 4.350 -0.003 0.000 0.199 123 E C 0.708 177.244 176.600 -0.107 0.000 1.004 123 E CA 1.169 57.503 56.400 -0.111 0.000 0.813 123 E CB -0.050 29.604 29.700 -0.077 0.000 0.736 123 E HN 0.335 nan 8.360 nan 0.000 0.468 124 N N -0.038 118.602 118.700 -0.099 0.000 2.273 124 N HA 0.162 4.900 4.740 -0.003 0.000 0.231 124 N C -0.587 174.865 175.510 -0.097 0.000 1.134 124 N CA 0.138 53.137 53.050 -0.086 0.000 0.856 124 N CB 0.948 39.398 38.487 -0.062 0.000 1.068 124 N HN 0.128 nan 8.380 nan 0.000 0.510 125 I N 1.807 122.300 120.570 -0.128 0.000 2.411 125 I HA 0.309 4.477 4.170 -0.003 0.000 0.284 125 I C -2.449 173.559 176.117 -0.181 0.000 1.012 125 I CA -2.086 59.138 61.300 -0.127 0.000 1.119 125 I CB 2.076 40.007 38.000 -0.114 0.000 1.261 125 I HN -0.375 nan 8.210 nan 0.000 0.448 126 P HA 0.137 nan 4.420 nan 0.000 0.265 126 P C -0.642 176.512 177.300 -0.243 0.000 1.187 126 P CA 0.345 63.315 63.100 -0.218 0.000 0.766 126 P CB 0.640 32.273 31.700 -0.111 0.000 0.820 127 L N 1.570 122.547 121.223 -0.409 0.000 2.211 127 L HA 0.891 5.229 4.340 -0.003 0.000 0.259 127 L C 0.723 177.577 176.870 -0.027 0.000 1.031 127 L CA -0.729 53.938 54.840 -0.289 0.000 0.877 127 L CB 1.655 43.449 42.059 -0.442 0.000 1.457 127 L HN 0.647 nan 8.230 nan 0.000 0.466 128 G N -0.712 108.167 108.800 0.132 0.000 2.440 128 G HA2 -0.086 3.873 3.960 -0.003 0.000 0.684 128 G HA3 -0.086 3.873 3.960 -0.003 0.000 0.684 128 G C -0.117 174.794 174.900 0.019 0.000 1.309 128 G CA -0.584 44.619 45.100 0.172 0.000 0.931 128 G HN 0.485 nan 8.290 nan 0.000 0.612 129 L N 0.251 121.469 121.223 -0.009 0.000 2.083 129 L HA -0.024 4.315 4.340 -0.003 0.000 0.209 129 L C -0.092 176.796 176.870 0.031 0.000 1.083 129 L CA 2.000 56.845 54.840 0.008 0.000 0.752 129 L CB -1.129 40.968 42.059 0.063 0.000 0.899 129 L HN 0.405 nan 8.230 nan 0.000 0.433 130 P HA -0.106 nan 4.420 nan 0.000 0.219 130 P C 1.449 178.766 177.300 0.027 0.000 1.150 130 P CA 1.447 64.622 63.100 0.126 0.000 0.814 130 P CB 0.063 31.850 31.700 0.145 0.000 0.787 131 A N -0.600 122.227 122.820 0.011 0.000 1.929 131 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 131 A C 2.068 179.629 177.584 -0.040 0.000 1.176 131 A CA 1.208 53.234 52.037 -0.018 0.000 0.628 131 A CB -1.557 17.423 19.000 -0.033 0.000 0.816 131 A HN 0.152 nan 8.150 nan 0.000 0.444 132 L N 0.517 121.715 121.223 -0.042 0.000 2.093 132 L HA -0.109 4.229 4.340 -0.003 0.000 0.208 132 L C 1.925 178.731 176.870 -0.106 0.000 1.085 132 L CA 2.702 57.516 54.840 -0.043 0.000 0.755 132 L CB -0.672 41.393 42.059 0.009 0.000 0.904 132 L HN 0.548 nan 8.230 nan 0.000 0.435 133 D N -1.609 118.670 120.400 -0.202 0.000 2.123 133 D HA -0.251 4.387 4.640 -0.003 0.000 0.196 133 D C 2.222 178.418 176.300 -0.174 0.000 0.992 133 D CA 1.552 55.348 54.000 -0.340 0.000 0.833 133 D CB -0.132 40.257 40.800 -0.686 0.000 0.954 133 D HN 0.347 nan 8.370 nan 0.000 0.455 134 S N -1.340 114.303 115.700 -0.096 0.000 2.402 134 S HA -0.025 4.444 4.470 -0.003 0.000 0.229 134 S C 2.015 176.591 174.600 -0.041 0.000 1.021 134 S CA 1.106 59.281 58.200 -0.041 0.000 0.974 134 S CB -0.500 62.690 63.200 -0.017 0.000 0.800 134 S HN 0.434 nan 8.310 nan 0.000 0.484 135 A N 1.272 124.057 122.820 -0.058 0.000 1.898 135 A HA 0.058 4.377 4.320 -0.003 0.000 0.216 135 A C 2.053 179.584 177.584 -0.088 0.000 1.181 135 A CA 1.231 53.229 52.037 -0.064 0.000 0.620 135 A CB -0.662 18.301 19.000 -0.061 0.000 0.819 135 A HN 0.598 nan 8.150 nan 0.000 0.442 136 I N -0.358 120.154 120.570 -0.096 0.000 2.179 136 I HA -0.228 3.940 4.170 -0.003 0.000 0.242 136 I C 2.596 178.685 176.117 -0.046 0.000 1.088 136 I CA 1.776 63.013 61.300 -0.105 0.000 1.357 136 I CB -0.563 37.363 38.000 -0.123 0.000 1.051 136 I HN 0.263 nan 8.210 nan 0.000 0.409 137 T N -0.226 114.315 114.554 -0.022 0.000 2.684 137 T HA -0.185 4.164 4.350 -0.003 0.000 0.267 137 T C 1.896 176.708 174.700 0.187 0.000 1.036 137 T CA 2.054 64.211 62.100 0.096 0.000 1.148 137 T CB -0.446 68.478 68.868 0.093 0.000 0.863 137 T HN 0.345 nan 8.240 nan 0.000 0.436 138 T N 2.190 116.794 114.554 0.083 0.000 2.788 138 T HA 0.045 4.393 4.350 -0.003 0.000 0.268 138 T C 1.897 176.624 174.700 0.045 0.000 1.044 138 T CA 0.889 63.029 62.100 0.068 0.000 1.139 138 T CB -0.353 68.518 68.868 0.004 0.000 0.867 138 T HN 0.273 nan 8.240 nan 0.000 0.454 139 L N -0.582 120.618 121.223 -0.037 0.000 2.270 139 L HA 0.144 4.482 4.340 -0.003 0.000 0.210 139 L C 2.132 179.025 176.870 0.038 0.000 1.104 139 L CA 0.680 55.442 54.840 -0.130 0.000 0.804 139 L CB -0.405 41.283 42.059 -0.617 0.000 0.937 139 L HN 0.204 nan 8.230 nan 0.000 0.450 140 F N -0.071 119.801 119.950 -0.130 0.000 2.234 140 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 140 F C 0.791 176.376 175.800 -0.359 0.000 1.087 140 F CA 0.998 58.861 58.000 -0.227 0.000 1.340 140 F CB 0.141 38.914 39.000 -0.379 0.000 1.031 140 F HN -0.038 nan 8.300 nan 0.000 0.500 141 Y N -0.064 120.354 120.300 0.197 0.000 2.723 141 Y HA 0.165 4.714 4.550 -0.002 0.000 0.374 141 Y C -0.528 175.420 175.900 0.081 0.000 1.062 141 Y CA -1.545 56.620 58.100 0.109 0.000 1.321 141 Y CB -1.199 37.339 38.460 0.128 0.000 1.405 141 Y HN -0.042 nan 8.280 nan 0.000 0.583 142 Y N 2.363 122.678 120.300 0.024 0.000 2.996 142 Y HA -0.181 4.368 4.550 -0.003 0.000 0.347 142 Y C 0.028 175.958 175.900 0.050 0.000 1.276 142 Y CA 0.548 58.632 58.100 -0.027 0.000 1.601 142 Y CB 0.135 38.491 38.460 -0.174 0.000 1.193 142 Y HN 0.573 nan 8.280 nan 0.000 0.582 143 N N 4.179 122.429 118.700 -0.750 0.000 2.430 143 N HA 0.482 5.221 4.740 -0.003 0.000 0.290 143 N C 0.221 175.247 175.510 -0.806 0.000 1.063 143 N CA 0.115 52.815 53.050 -0.584 0.000 0.883 143 N CB 1.370 39.729 38.487 -0.214 0.000 1.465 143 N HN 0.739 nan 8.380 nan 0.000 0.493 144 A N 3.123 125.564 122.820 -0.631 0.000 1.986 144 A HA -0.213 4.106 4.320 -0.003 0.000 0.220 144 A C 1.411 178.946 177.584 -0.082 0.000 1.171 144 A CA 1.628 53.510 52.037 -0.258 0.000 0.640 144 A CB -0.618 18.397 19.000 0.025 0.000 0.811 144 A HN 0.893 nan 8.150 nan 0.000 0.451 145 N N -0.536 118.108 118.700 -0.094 0.000 2.446 145 N HA -0.051 4.688 4.740 -0.003 0.000 0.179 145 N C 1.394 176.884 175.510 -0.033 0.000 1.054 145 N CA 0.974 54.007 53.050 -0.028 0.000 0.905 145 N CB 0.079 38.551 38.487 -0.024 0.000 0.973 145 N HN 0.618 nan 8.380 nan 0.000 0.448 146 S N -0.988 114.665 115.700 -0.079 0.000 2.578 146 S HA 0.373 4.841 4.470 -0.003 0.000 0.228 146 S C 1.711 176.287 174.600 -0.040 0.000 1.022 146 S CA -0.213 57.954 58.200 -0.055 0.000 0.967 146 S CB 0.462 63.625 63.200 -0.061 0.000 0.914 146 S HN 0.221 nan 8.310 nan 0.000 0.515 147 A N 2.275 125.073 122.820 -0.036 0.000 1.898 147 A HA 0.353 4.672 4.320 -0.003 0.000 0.216 147 A C 2.460 180.120 177.584 0.126 0.000 1.181 147 A CA 1.540 53.619 52.037 0.070 0.000 0.620 147 A CB -1.422 17.709 19.000 0.218 0.000 0.819 147 A HN 0.827 nan 8.150 nan 0.000 0.442 148 A N -0.639 122.246 122.820 0.109 0.000 1.873 148 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 148 A C 2.510 180.082 177.584 -0.020 0.000 1.193 148 A CA 2.418 54.427 52.037 -0.046 0.000 0.629 148 A CB -1.218 17.640 19.000 -0.237 0.000 0.826 148 A HN 0.555 nan 8.150 nan 0.000 0.447 149 S N -0.685 115.002 115.700 -0.022 0.000 2.359 149 S HA -0.100 4.368 4.470 -0.003 0.000 0.224 149 S C 2.196 176.790 174.600 -0.011 0.000 1.035 149 S CA 1.777 59.963 58.200 -0.023 0.000 1.018 149 S CB -0.540 62.642 63.200 -0.031 0.000 0.876 149 S HN 0.881 nan 8.310 nan 0.000 0.448 150 A N 1.177 123.990 122.820 -0.012 0.000 1.902 150 A HA 0.024 4.342 4.320 -0.003 0.000 0.217 150 A C 2.193 179.771 177.584 -0.011 0.000 1.181 150 A CA 1.433 53.454 52.037 -0.027 0.000 0.623 150 A CB -0.780 18.189 19.000 -0.051 0.000 0.818 150 A HN 0.574 nan 8.150 nan 0.000 0.443 151 L N -1.218 120.026 121.223 0.035 0.000 2.083 151 L HA -0.213 4.125 4.340 -0.003 0.000 0.209 151 L C 2.851 179.799 176.870 0.130 0.000 1.083 151 L CA 1.494 56.396 54.840 0.103 0.000 0.752 151 L CB -0.446 41.766 42.059 0.254 0.000 0.899 151 L HN 0.424 nan 8.230 nan 0.000 0.433 152 M N -1.144 118.521 119.600 0.108 0.000 2.213 152 M HA -0.179 4.299 4.480 -0.003 0.000 0.263 152 M C 2.245 178.595 176.300 0.083 0.000 1.062 152 M CA 1.277 56.659 55.300 0.137 0.000 1.105 152 M CB -0.245 32.404 32.600 0.082 0.000 1.385 152 M HN 0.107 nan 8.290 nan 0.000 0.417 153 V N 0.336 120.267 119.914 0.027 0.000 2.358 153 V HA -0.241 3.878 4.120 -0.003 0.000 0.246 153 V C 2.264 178.380 176.094 0.037 0.000 1.047 153 V CA 1.355 63.656 62.300 0.002 0.000 1.035 153 V CB -0.648 31.159 31.823 -0.026 0.000 0.658 153 V HN 0.397 nan 8.190 nan 0.000 0.452 154 L N 0.033 121.281 121.223 0.042 0.000 2.017 154 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 154 L C 2.169 179.100 176.870 0.102 0.000 1.073 154 L CA 1.918 56.793 54.840 0.059 0.000 0.745 154 L CB -0.478 41.590 42.059 0.015 0.000 0.894 154 L HN 0.210 nan 8.230 nan 0.000 0.432 155 I N -0.848 119.795 120.570 0.122 0.000 2.226 155 I HA -0.324 3.844 4.170 -0.003 0.000 0.245 155 I C 2.474 178.665 176.117 0.124 0.000 1.100 155 I CA 1.442 62.819 61.300 0.127 0.000 1.374 155 I CB -0.321 37.762 38.000 0.138 0.000 1.057 155 I HN 0.406 nan 8.210 nan 0.000 0.413 156 Q N -0.119 119.762 119.800 0.134 0.000 2.230 156 Q HA -0.098 4.241 4.340 -0.003 0.000 0.202 156 Q C 2.251 178.317 176.000 0.109 0.000 0.963 156 Q CA 1.304 57.174 55.803 0.112 0.000 0.866 156 Q CB 0.011 28.782 28.738 0.055 0.000 0.931 156 Q HN 0.389 nan 8.270 nan 0.000 0.452 157 S N -0.120 115.653 115.700 0.121 0.000 2.489 157 S HA -0.069 4.400 4.470 -0.003 0.000 0.228 157 S C 1.735 176.473 174.600 0.229 0.000 0.995 157 S CA 1.346 59.659 58.200 0.189 0.000 0.934 157 S CB 0.016 63.315 63.200 0.164 0.000 0.771 157 S HN 0.587 nan 8.310 nan 0.000 0.522 158 T N -1.711 112.923 114.554 0.132 0.000 3.393 158 T HA 0.186 4.535 4.350 -0.003 0.000 0.231 158 T C 1.888 176.562 174.700 -0.043 0.000 0.983 158 T CA 0.493 62.622 62.100 0.049 0.000 1.272 158 T CB -0.650 68.278 68.868 0.100 0.000 1.214 158 T HN 0.117 nan 8.240 nan 0.000 0.368 159 S N 2.059 117.745 115.700 -0.024 0.000 2.353 159 S HA -0.121 4.347 4.470 -0.003 0.000 0.222 159 S C 2.099 176.615 174.600 -0.141 0.000 1.035 159 S CA 1.507 59.650 58.200 -0.095 0.000 1.025 159 S CB -0.522 62.629 63.200 -0.082 0.000 0.902 159 S HN 0.514 nan 8.310 nan 0.000 0.440 160 E N 1.667 121.839 120.200 -0.045 0.000 2.106 160 E HA -0.026 4.322 4.350 -0.003 0.000 0.192 160 E C 2.356 178.982 176.600 0.043 0.000 0.984 160 E CA 1.069 57.472 56.400 0.005 0.000 0.806 160 E CB -0.580 29.185 29.700 0.109 0.000 0.750 160 E HN 0.519 nan 8.360 nan 0.000 0.458 161 A N 1.662 124.507 122.820 0.042 0.000 1.933 161 A HA -0.036 4.283 4.320 -0.003 0.000 0.218 161 A C 2.438 179.991 177.584 -0.052 0.000 1.175 161 A CA 1.866 53.932 52.037 0.048 0.000 0.628 161 A CB -0.518 18.536 19.000 0.090 0.000 0.814 161 A HN 0.263 nan 8.150 nan 0.000 0.444 162 A N -0.187 122.549 122.820 -0.139 0.000 1.972 162 A HA -0.146 4.173 4.320 -0.003 0.000 0.219 162 A C 2.213 179.684 177.584 -0.188 0.000 1.169 162 A CA 1.505 53.428 52.037 -0.190 0.000 0.635 162 A CB -0.393 18.475 19.000 -0.221 0.000 0.810 162 A HN 0.556 nan 8.150 nan 0.000 0.446 163 R N -2.578 117.758 120.500 -0.274 0.000 2.153 163 R HA 0.052 4.391 4.340 -0.003 0.000 0.218 163 R C -0.649 175.418 176.300 -0.388 0.000 1.072 163 R CA 0.667 56.483 56.100 -0.473 0.000 0.990 163 R CB -0.010 29.678 30.300 -1.020 0.000 0.889 163 R HN 0.561 nan 8.270 nan 0.000 0.452 164 Y N -0.558 119.734 120.300 -0.013 0.000 2.386 164 Y HA 0.239 4.787 4.550 -0.002 0.000 0.334 164 Y C 0.451 176.402 175.900 0.085 0.000 1.002 164 Y CA -1.039 57.109 58.100 0.081 0.000 1.068 164 Y CB 1.796 40.339 38.460 0.138 0.000 1.203 164 Y HN -0.315 nan 8.280 nan 0.000 0.443 165 K N 1.692 122.248 120.400 0.260 0.000 2.147 165 K HA -0.176 4.142 4.320 -0.003 0.000 0.205 165 K C 1.565 178.294 176.600 0.214 0.000 1.049 165 K CA 1.537 57.931 56.287 0.180 0.000 0.936 165 K CB -0.042 32.548 32.500 0.149 0.000 0.722 165 K HN 0.630 nan 8.250 nan 0.000 0.446 166 F N 1.648 121.672 119.950 0.123 0.000 2.146 166 F HA -0.111 4.415 4.527 -0.003 0.000 0.298 166 F C 1.750 177.595 175.800 0.074 0.000 1.096 166 F CA 1.172 59.213 58.000 0.068 0.000 1.275 166 F CB -0.043 38.970 39.000 0.023 0.000 1.008 166 F HN -0.118 nan 8.300 nan 0.000 0.480 167 I N 0.124 120.779 120.570 0.142 0.000 2.252 167 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 167 I C 2.521 178.667 176.117 0.048 0.000 1.102 167 I CA 1.621 62.951 61.300 0.049 0.000 1.385 167 I CB -0.688 37.414 38.000 0.170 0.000 1.064 167 I HN 0.232 nan 8.210 nan 0.000 0.414 168 E N 1.173 121.436 120.200 0.105 0.000 2.070 168 E HA -0.344 4.004 4.350 -0.003 0.000 0.197 168 E C 2.206 178.893 176.600 0.146 0.000 1.004 168 E CA 1.826 58.320 56.400 0.157 0.000 0.805 168 E CB -0.179 29.550 29.700 0.049 0.000 0.744 168 E HN 0.505 nan 8.360 nan 0.000 0.451 169 Q N -0.385 119.423 119.800 0.014 0.000 2.050 169 Q HA -0.220 4.118 4.340 -0.003 0.000 0.202 169 Q C 2.279 178.172 176.000 -0.178 0.000 0.980 169 Q CA 1.452 57.223 55.803 -0.054 0.000 0.840 169 Q CB 0.027 28.722 28.738 -0.071 0.000 0.898 169 Q HN 0.312 nan 8.270 nan 0.000 0.424 170 Q N 0.210 119.802 119.800 -0.346 0.000 2.084 170 Q HA -0.097 4.242 4.340 -0.003 0.000 0.202 170 Q C 2.161 177.928 176.000 -0.388 0.000 0.978 170 Q CA 1.144 56.656 55.803 -0.484 0.000 0.844 170 Q CB -0.143 28.222 28.738 -0.621 0.000 0.898 170 Q HN 0.510 nan 8.270 nan 0.000 0.426 171 I N -0.141 120.360 120.570 -0.115 0.000 2.353 171 I HA -0.135 4.034 4.170 -0.003 0.000 0.248 171 I C 2.203 178.161 176.117 -0.265 0.000 1.119 171 I CA 1.026 62.291 61.300 -0.059 0.000 1.417 171 I CB -0.441 37.554 38.000 -0.009 0.000 1.078 171 I HN 0.191 nan 8.210 nan 0.000 0.421 172 G N 0.303 108.980 108.800 -0.204 0.000 2.471 172 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.219 172 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.219 172 G C 1.705 176.553 174.900 -0.088 0.000 1.125 172 G CA 0.326 45.339 45.100 -0.145 0.000 0.775 172 G HN 0.260 nan 8.290 nan 0.000 0.548 173 K N -0.257 120.062 120.400 -0.135 0.000 2.288 173 K HA 0.053 4.371 4.320 -0.003 0.000 0.201 173 K C 0.529 177.043 176.600 -0.143 0.000 1.048 173 K CA 0.039 56.246 56.287 -0.135 0.000 0.956 173 K CB 0.093 32.474 32.500 -0.198 0.000 0.746 173 K HN 0.024 nan 8.250 nan 0.000 0.461 174 R N 0.718 121.113 120.500 -0.175 0.000 2.565 174 R HA 0.099 4.438 4.340 -0.003 0.000 0.286 174 R C 0.653 176.935 176.300 -0.030 0.000 1.256 174 R CA -0.150 55.890 56.100 -0.100 0.000 1.238 174 R CB 0.833 31.100 30.300 -0.054 0.000 1.153 174 R HN -0.076 nan 8.270 nan 0.000 0.553 175 V N 0.642 120.551 119.914 -0.008 0.000 2.500 175 V HA -0.046 4.072 4.120 -0.003 0.000 0.243 175 V C 0.685 176.815 176.094 0.060 0.000 1.039 175 V CA 1.353 63.676 62.300 0.037 0.000 1.053 175 V CB 0.074 31.919 31.823 0.037 0.000 0.695 175 V HN 0.570 nan 8.190 nan 0.000 0.463 176 D N -0.491 119.927 120.400 0.030 0.000 2.479 176 D HA 0.242 4.880 4.640 -0.003 0.000 0.218 176 D C 0.376 176.694 176.300 0.030 0.000 1.177 176 D CA 0.197 54.212 54.000 0.025 0.000 0.830 176 D CB 0.707 41.501 40.800 -0.009 0.000 1.014 176 D HN 0.364 nan 8.370 nan 0.000 0.503 177 K N -0.031 120.393 120.400 0.041 0.000 2.509 177 K HA 0.428 4.746 4.320 -0.003 0.000 0.266 177 K C 0.127 176.781 176.600 0.089 0.000 0.987 177 K CA -0.518 55.799 56.287 0.050 0.000 0.868 177 K CB 2.347 34.867 32.500 0.033 0.000 1.421 177 K HN -0.028 nan 8.250 nan 0.000 0.444 178 T N -2.040 112.580 114.554 0.110 0.000 2.844 178 T HA 0.838 5.186 4.350 -0.003 0.000 0.274 178 T C -0.403 174.467 174.700 0.283 0.000 0.991 178 T CA -0.627 61.574 62.100 0.169 0.000 0.983 178 T CB 0.674 69.580 68.868 0.063 0.000 1.310 178 T HN 0.538 nan 8.240 nan 0.000 0.596 179 F N -1.772 118.157 119.950 -0.036 0.000 2.725 179 F HA 0.624 5.149 4.527 -0.003 0.000 0.309 179 F C -2.285 173.494 175.800 -0.035 0.000 1.132 179 F CA -1.795 56.184 58.000 -0.034 0.000 0.957 179 F CB 0.612 39.587 39.000 -0.042 0.000 1.286 179 F HN 0.619 nan 8.300 nan 0.000 0.440 180 L N 4.487 125.625 121.223 -0.142 0.000 2.290 180 L HA 0.449 4.787 4.340 -0.003 0.000 0.284 180 L C -1.993 174.699 176.870 -0.297 0.000 1.078 180 L CA -1.790 52.896 54.840 -0.258 0.000 0.815 180 L CB 1.280 43.281 42.059 -0.097 0.000 1.162 180 L HN 0.473 nan 8.230 nan 0.000 0.435 181 P HA 0.038 nan 4.420 nan 0.000 0.269 181 P C -0.397 176.896 177.300 -0.012 0.000 1.209 181 P CA -0.345 62.625 63.100 -0.216 0.000 0.776 181 P CB 0.922 32.479 31.700 -0.238 0.000 0.876 182 S N 2.254 118.023 115.700 0.115 0.000 2.608 182 S HA 0.149 4.617 4.470 -0.003 0.000 0.261 182 S C 1.603 176.234 174.600 0.052 0.000 1.314 182 S CA -0.705 57.554 58.200 0.100 0.000 0.992 182 S CB 0.078 63.377 63.200 0.165 0.000 0.935 182 S HN 0.388 nan 8.310 nan 0.000 0.564 183 L N 0.808 122.049 121.223 0.030 0.000 2.191 183 L HA -0.096 4.242 4.340 -0.003 0.000 0.212 183 L C 2.973 179.850 176.870 0.011 0.000 1.103 183 L CA 1.355 56.199 54.840 0.007 0.000 0.769 183 L CB -1.141 40.918 42.059 0.000 0.000 0.908 183 L HN 0.949 nan 8.230 nan 0.000 0.438 184 A N 0.639 123.478 122.820 0.031 0.000 1.883 184 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 184 A C 2.204 179.810 177.584 0.036 0.000 1.186 184 A CA 1.583 53.623 52.037 0.005 0.000 0.624 184 A CB -0.611 18.384 19.000 -0.009 0.000 0.822 184 A HN 0.328 nan 8.150 nan 0.000 0.444 185 I N 0.003 120.653 120.570 0.134 0.000 2.163 185 I HA -0.249 3.920 4.170 -0.003 0.000 0.243 185 I C 2.167 178.290 176.117 0.009 0.000 1.085 185 I CA 1.002 62.370 61.300 0.113 0.000 1.347 185 I CB -0.290 37.790 38.000 0.133 0.000 1.044 185 I HN 0.262 nan 8.210 nan 0.000 0.408 186 I N 0.133 120.695 120.570 -0.014 0.000 2.226 186 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 186 I C 2.796 178.904 176.117 -0.015 0.000 1.100 186 I CA 1.479 62.751 61.300 -0.047 0.000 1.374 186 I CB -1.513 36.447 38.000 -0.067 0.000 1.057 186 I HN 0.229 nan 8.210 nan 0.000 0.413 187 S N 0.831 116.523 115.700 -0.012 0.000 2.368 187 S HA -0.130 4.338 4.470 -0.003 0.000 0.225 187 S C 2.151 176.758 174.600 0.011 0.000 1.030 187 S CA 1.123 59.324 58.200 0.001 0.000 0.999 187 S CB -0.182 63.008 63.200 -0.016 0.000 0.844 187 S HN 0.384 nan 8.310 nan 0.000 0.459 188 L N 0.897 122.077 121.223 -0.071 0.000 2.017 188 L HA -0.094 4.245 4.340 -0.003 0.000 0.208 188 L C 2.739 179.701 176.870 0.153 0.000 1.073 188 L CA 1.717 56.442 54.840 -0.192 0.000 0.745 188 L CB -0.672 40.898 42.059 -0.814 0.000 0.894 188 L HN 0.405 nan 8.230 nan 0.000 0.432 189 E N 0.089 120.380 120.200 0.152 0.000 2.058 189 E HA -0.213 4.135 4.350 -0.003 0.000 0.194 189 E C 1.945 178.735 176.600 0.316 0.000 0.997 189 E CA 1.299 57.873 56.400 0.290 0.000 0.801 189 E CB -0.195 29.611 29.700 0.176 0.000 0.746 189 E HN 0.465 nan 8.360 nan 0.000 0.450 190 N N 0.487 119.309 118.700 0.204 0.000 2.166 190 N HA -0.066 4.672 4.740 -0.003 0.000 0.186 190 N C 1.545 177.179 175.510 0.206 0.000 1.019 190 N CA 0.989 54.151 53.050 0.188 0.000 0.856 190 N CB -0.103 38.449 38.487 0.108 0.000 0.993 190 N HN -0.023 nan 8.380 nan 0.000 0.426 191 S N -0.284 115.546 115.700 0.217 0.000 2.593 191 S HA 0.011 4.480 4.470 -0.003 0.000 0.217 191 S C 1.205 175.977 174.600 0.286 0.000 0.966 191 S CA -0.517 57.804 58.200 0.202 0.000 0.914 191 S CB -0.021 63.274 63.200 0.157 0.000 0.776 191 S HN 0.454 nan 8.310 nan 0.000 0.523 192 W N 3.530 124.963 121.300 0.222 0.000 2.333 192 W HA -0.271 4.388 4.660 -0.002 0.000 0.316 192 W C 2.498 179.069 176.519 0.085 0.000 1.215 192 W CA 1.982 59.444 57.345 0.194 0.000 1.278 192 W CB -0.761 28.801 29.460 0.170 0.000 1.154 192 W HN 0.383 nan 8.180 nan 0.000 0.486 193 S N 0.163 115.851 115.700 -0.021 0.000 2.399 193 S HA -0.128 4.340 4.470 -0.003 0.000 0.231 193 S C 1.987 176.439 174.600 -0.248 0.000 1.022 193 S CA 1.421 59.444 58.200 -0.295 0.000 0.983 193 S CB -1.210 61.952 63.200 -0.064 0.000 0.803 193 S HN 0.334 nan 8.310 nan 0.000 0.480 194 A N 1.854 124.608 122.820 -0.109 0.000 1.898 194 A HA 0.202 4.521 4.320 -0.003 0.000 0.216 194 A C 2.283 179.761 177.584 -0.177 0.000 1.181 194 A CA 1.159 53.131 52.037 -0.109 0.000 0.620 194 A CB -0.808 18.174 19.000 -0.029 0.000 0.819 194 A HN 0.506 nan 8.150 nan 0.000 0.442 195 L N -0.546 120.597 121.223 -0.133 0.000 2.027 195 L HA -0.154 4.184 4.340 -0.003 0.000 0.206 195 L C 2.938 179.650 176.870 -0.264 0.000 1.074 195 L CA 1.861 56.617 54.840 -0.139 0.000 0.745 195 L CB -0.350 41.744 42.059 0.058 0.000 0.898 195 L HN 0.536 nan 8.230 nan 0.000 0.433 196 S N -0.317 115.163 115.700 -0.366 0.000 2.370 196 S HA -0.266 4.202 4.470 -0.003 0.000 0.226 196 S C 2.152 176.559 174.600 -0.321 0.000 1.033 196 S CA 1.654 59.616 58.200 -0.397 0.000 1.011 196 S CB -0.251 62.521 63.200 -0.713 0.000 0.852 196 S HN 0.296 nan 8.310 nan 0.000 0.457 197 K N 0.163 120.366 120.400 -0.327 0.000 2.097 197 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 197 K C 2.094 178.524 176.600 -0.284 0.000 1.049 197 K CA 1.399 57.531 56.287 -0.258 0.000 0.933 197 K CB -0.343 32.027 32.500 -0.216 0.000 0.717 197 K HN 0.378 nan 8.250 nan 0.000 0.442 198 Q N 0.439 119.981 119.800 -0.430 0.000 2.167 198 Q HA -0.027 4.312 4.340 -0.003 0.000 0.202 198 Q C 2.212 177.825 176.000 -0.645 0.000 0.970 198 Q CA 0.913 56.296 55.803 -0.701 0.000 0.855 198 Q CB -0.107 27.828 28.738 -1.340 0.000 0.911 198 Q HN 0.434 nan 8.270 nan 0.000 0.438 199 I N 0.450 120.767 120.570 -0.422 0.000 2.353 199 I HA -0.273 3.895 4.170 -0.003 0.000 0.248 199 I C 2.348 178.479 176.117 0.023 0.000 1.119 199 I CA 0.925 62.169 61.300 -0.093 0.000 1.417 199 I CB -0.176 37.827 38.000 0.005 0.000 1.078 199 I HN 0.211 nan 8.210 nan 0.000 0.421 200 Q N 0.683 120.449 119.800 -0.057 0.000 2.050 200 Q HA -0.181 4.157 4.340 -0.003 0.000 0.202 200 Q C 2.414 178.408 176.000 -0.011 0.000 0.980 200 Q CA 1.564 57.352 55.803 -0.025 0.000 0.840 200 Q CB -0.114 28.576 28.738 -0.080 0.000 0.898 200 Q HN 0.510 nan 8.270 nan 0.000 0.424 201 I N 0.666 121.199 120.570 -0.063 0.000 2.286 201 I HA -0.285 3.883 4.170 -0.003 0.000 0.248 201 I C 2.337 178.471 176.117 0.028 0.000 1.115 201 I CA 0.851 62.129 61.300 -0.038 0.000 1.392 201 I CB -0.308 37.643 38.000 -0.082 0.000 1.065 201 I HN 0.187 nan 8.210 nan 0.000 0.418 202 A N 0.505 123.362 122.820 0.062 0.000 1.972 202 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 202 A C 2.446 180.166 177.584 0.226 0.000 1.169 202 A CA 2.049 54.190 52.037 0.173 0.000 0.635 202 A CB -0.757 18.391 19.000 0.247 0.000 0.810 202 A HN 0.546 nan 8.150 nan 0.000 0.446 203 S N -0.410 115.445 115.700 0.257 0.000 2.447 203 S HA -0.117 4.351 4.470 -0.003 0.000 0.233 203 S C 1.610 176.264 174.600 0.089 0.000 1.006 203 S CA 1.714 60.038 58.200 0.206 0.000 0.957 203 S CB -1.005 62.232 63.200 0.062 0.000 0.773 203 S HN 0.814 nan 8.310 nan 0.000 0.507 204 T N -1.801 112.793 114.554 0.068 0.000 3.122 204 T HA 0.275 4.623 4.350 -0.003 0.000 0.250 204 T C 0.591 175.317 174.700 0.045 0.000 1.067 204 T CA -0.155 61.967 62.100 0.036 0.000 0.966 204 T CB -0.653 68.223 68.868 0.014 0.000 1.002 204 T HN 0.549 nan 8.240 nan 0.000 0.542 205 N N 1.144 119.886 118.700 0.071 0.000 2.517 205 N HA 0.168 4.906 4.740 -0.003 0.000 0.285 205 N C -0.259 175.296 175.510 0.076 0.000 1.528 205 N CA -0.223 52.866 53.050 0.065 0.000 0.892 205 N CB -0.119 38.409 38.487 0.068 0.000 1.356 205 N HN 0.395 nan 8.380 nan 0.000 0.495 206 N N 0.322 119.071 118.700 0.083 0.000 2.727 206 N HA -0.215 4.524 4.740 -0.003 0.000 0.249 206 N C 0.520 176.091 175.510 0.102 0.000 1.048 206 N CA 0.621 53.723 53.050 0.086 0.000 0.714 206 N CB -0.905 37.614 38.487 0.053 0.000 0.959 206 N HN 0.687 nan 8.380 nan 0.000 0.544 207 G N -1.159 107.734 108.800 0.154 0.000 2.176 207 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.253 207 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.253 207 G C -0.171 174.762 174.900 0.056 0.000 0.979 207 G CA 0.611 45.772 45.100 0.103 0.000 0.641 207 G HN 0.488 nan 8.290 nan 0.000 0.530 208 Q N -0.381 119.480 119.800 0.101 0.000 2.312 208 Q HA 0.714 5.052 4.340 -0.003 0.000 0.263 208 Q C 0.121 176.279 176.000 0.264 0.000 0.995 208 Q CA -0.789 55.082 55.803 0.113 0.000 0.853 208 Q CB 0.954 29.721 28.738 0.048 0.000 1.300 208 Q HN 0.108 nan 8.270 nan 0.000 0.448 209 F N 1.223 121.157 119.950 -0.026 0.000 2.553 209 F HA 0.024 4.549 4.527 -0.002 0.000 0.356 209 F C 1.431 177.223 175.800 -0.013 0.000 1.142 209 F CA 0.094 58.081 58.000 -0.021 0.000 1.322 209 F CB 0.477 39.462 39.000 -0.024 0.000 1.126 209 F HN 0.689 nan 8.300 nan 0.000 0.599 210 E N 0.106 120.388 120.200 0.137 0.000 2.276 210 E HA 0.061 4.410 4.350 -0.003 0.000 0.193 210 E C -0.202 176.442 176.600 0.073 0.000 0.983 210 E CA 0.495 56.940 56.400 0.075 0.000 0.861 210 E CB 0.335 30.050 29.700 0.026 0.000 0.817 210 E HN 0.326 nan 8.360 nan 0.000 0.485 211 S N 1.865 117.612 115.700 0.079 0.000 2.707 211 S HA 0.345 4.814 4.470 -0.003 0.000 0.303 211 S C -2.606 172.084 174.600 0.151 0.000 1.132 211 S CA -1.258 56.985 58.200 0.072 0.000 1.046 211 S CB 1.904 65.114 63.200 0.017 0.000 1.004 211 S HN -0.089 nan 8.310 nan 0.000 0.483 212 P HA 0.136 nan 4.420 nan 0.000 0.266 212 P C -1.035 176.370 177.300 0.174 0.000 1.195 212 P CA -0.256 62.957 63.100 0.187 0.000 0.768 212 P CB 0.459 32.211 31.700 0.086 0.000 0.838 213 V N 4.607 124.664 119.914 0.238 0.000 2.357 213 V HA 0.158 4.276 4.120 -0.003 0.000 0.284 213 V C 0.185 176.346 176.094 0.112 0.000 1.018 213 V CA -0.600 61.800 62.300 0.167 0.000 0.841 213 V CB 1.705 33.663 31.823 0.225 0.000 0.991 213 V HN 0.226 nan 8.190 nan 0.000 0.437 214 V N 7.452 127.408 119.914 0.070 0.000 2.461 214 V HA 0.448 4.567 4.120 -0.003 0.000 0.275 214 V C 0.137 176.252 176.094 0.036 0.000 1.047 214 V CA 0.015 62.340 62.300 0.041 0.000 0.955 214 V CB 1.146 32.986 31.823 0.028 0.000 0.988 214 V HN 0.627 nan 8.190 nan 0.000 0.471 215 L N 4.926 126.161 121.223 0.019 0.000 2.230 215 L HA 0.679 5.017 4.340 -0.003 0.000 0.255 215 L C -1.008 175.851 176.870 -0.018 0.000 1.039 215 L CA -1.039 53.804 54.840 0.004 0.000 0.846 215 L CB 2.150 44.206 42.059 -0.004 0.000 1.419 215 L HN 0.311 nan 8.230 nan 0.000 0.435 216 I N 1.395 121.944 120.570 -0.035 0.000 2.406 216 I HA 0.262 4.431 4.170 -0.003 0.000 0.290 216 I C -0.404 175.666 176.117 -0.078 0.000 0.999 216 I CA -0.648 60.627 61.300 -0.041 0.000 1.124 216 I CB 1.165 39.149 38.000 -0.027 0.000 1.289 216 I HN 0.634 nan 8.210 nan 0.000 0.441 217 N N 4.808 123.458 118.700 -0.083 0.000 2.418 217 N HA 0.340 5.079 4.740 -0.003 0.000 0.283 217 N C 0.857 176.301 175.510 -0.110 0.000 1.267 217 N CA -0.328 52.642 53.050 -0.132 0.000 0.975 217 N CB 0.413 38.833 38.487 -0.112 0.000 1.167 217 N HN 0.544 nan 8.380 nan 0.000 0.581 218 A N -1.237 121.498 122.820 -0.141 0.000 2.070 218 A HA -0.133 4.186 4.320 -0.003 0.000 0.220 218 A C 1.408 178.999 177.584 0.011 0.000 1.159 218 A CA 1.137 53.156 52.037 -0.031 0.000 0.656 218 A CB -0.646 18.360 19.000 0.009 0.000 0.800 218 A HN 0.637 nan 8.150 nan 0.000 0.453 219 Q N -0.573 119.218 119.800 -0.015 0.000 2.365 219 Q HA 0.133 4.471 4.340 -0.003 0.000 0.203 219 Q C 0.374 176.372 176.000 -0.003 0.000 0.929 219 Q CA 0.312 56.113 55.803 -0.003 0.000 0.948 219 Q CB -0.610 28.120 28.738 -0.012 0.000 1.043 219 Q HN 0.735 nan 8.270 nan 0.000 0.505 220 N N 0.168 118.865 118.700 -0.005 0.000 2.776 220 N HA -0.199 4.539 4.740 -0.003 0.000 0.250 220 N C -1.065 174.438 175.510 -0.011 0.000 1.112 220 N CA 0.068 53.116 53.050 -0.003 0.000 0.733 220 N CB -0.219 38.271 38.487 0.006 0.000 1.097 220 N HN 0.371 nan 8.380 nan 0.000 0.558 221 Q N 0.399 120.188 119.800 -0.020 0.000 2.274 221 Q HA 0.421 4.759 4.340 -0.003 0.000 0.260 221 Q C -0.327 175.659 176.000 -0.024 0.000 0.974 221 Q CA -0.636 55.155 55.803 -0.020 0.000 0.876 221 Q CB 1.592 30.317 28.738 -0.023 0.000 1.297 221 Q HN 0.148 nan 8.270 nan 0.000 0.446 222 R N 0.707 121.196 120.500 -0.018 0.000 2.490 222 R HA 0.460 4.799 4.340 -0.003 0.000 0.280 222 R C -0.734 175.553 176.300 -0.021 0.000 1.077 222 R CA -0.321 55.769 56.100 -0.017 0.000 1.065 222 R CB 0.986 31.281 30.300 -0.009 0.000 1.003 222 R HN 0.346 nan 8.270 nan 0.000 0.470 223 V N 1.987 121.888 119.914 -0.022 0.000 2.851 223 V HA 0.351 4.469 4.120 -0.003 0.000 0.307 223 V C -1.040 175.043 176.094 -0.019 0.000 1.129 223 V CA -0.408 61.876 62.300 -0.027 0.000 0.932 223 V CB 2.746 34.544 31.823 -0.041 0.000 1.024 223 V HN 0.810 nan 8.190 nan 0.000 0.426 224 T N 7.514 122.055 114.554 -0.022 0.000 2.824 224 T HA 0.639 4.988 4.350 -0.003 0.000 0.280 224 T C -0.520 174.155 174.700 -0.042 0.000 0.995 224 T CA -0.348 61.745 62.100 -0.012 0.000 1.009 224 T CB 1.146 70.011 68.868 -0.005 0.000 0.955 224 T HN 0.511 nan 8.240 nan 0.000 0.452 225 I N 3.535 124.090 120.570 -0.026 0.000 2.359 225 I HA 0.341 4.510 4.170 -0.003 0.000 0.294 225 I C 1.389 177.317 176.117 -0.315 0.000 0.987 225 I CA -0.593 60.622 61.300 -0.142 0.000 1.225 225 I CB 1.135 39.124 38.000 -0.019 0.000 1.366 225 I HN 0.879 nan 8.210 nan 0.000 0.466 226 T N 1.120 115.326 114.554 -0.581 0.000 3.058 226 T HA 0.240 4.588 4.350 -0.003 0.000 0.278 226 T C 0.132 174.239 174.700 -0.987 0.000 0.974 226 T CA -0.235 61.486 62.100 -0.633 0.000 0.893 226 T CB -0.050 68.680 68.868 -0.231 0.000 1.138 226 T HN 0.658 nan 8.240 nan 0.000 0.529 227 N N -0.251 117.767 118.700 -1.137 0.000 3.020 227 N HA 0.332 5.070 4.740 -0.003 0.000 0.248 227 N C 0.512 175.706 175.510 -0.526 0.000 1.480 227 N CA -0.401 52.224 53.050 -0.708 0.000 0.874 227 N CB 1.181 39.478 38.487 -0.317 0.000 1.433 227 N HN 0.110 nan 8.380 nan 0.000 0.530 228 V N -3.494 116.244 119.914 -0.293 0.000 3.444 228 V HA 0.137 4.256 4.120 -0.003 0.000 0.271 228 V C 0.079 176.035 176.094 -0.229 0.000 1.188 228 V CA 1.207 63.330 62.300 -0.295 0.000 1.168 228 V CB -0.778 30.641 31.823 -0.674 0.000 0.810 228 V HN 0.589 nan 8.190 nan 0.000 0.500 229 D N 1.526 121.811 120.400 -0.191 0.000 2.349 229 D HA 0.277 4.915 4.640 -0.003 0.000 0.215 229 D C 1.225 177.461 176.300 -0.107 0.000 1.016 229 D CA 0.917 54.843 54.000 -0.123 0.000 0.870 229 D CB 0.322 41.061 40.800 -0.101 0.000 0.917 229 D HN 0.666 nan 8.370 nan 0.000 0.524 230 A N 0.407 123.144 122.820 -0.138 0.000 2.462 230 A HA 0.410 4.729 4.320 -0.003 0.000 0.243 230 A C 1.780 179.333 177.584 -0.050 0.000 1.076 230 A CA 0.322 52.295 52.037 -0.106 0.000 0.773 230 A CB 0.461 19.377 19.000 -0.141 0.000 1.010 230 A HN 0.181 nan 8.150 nan 0.000 0.493 231 G N 0.836 109.613 108.800 -0.039 0.000 2.469 231 G HA2 -0.186 3.772 3.960 -0.003 0.000 0.220 231 G HA3 -0.186 3.772 3.960 -0.003 0.000 0.220 231 G C 1.339 176.248 174.900 0.014 0.000 1.136 231 G CA 1.246 46.337 45.100 -0.014 0.000 0.759 231 G HN 1.007 nan 8.290 nan 0.000 0.562 232 V N 0.195 120.120 119.914 0.018 0.000 2.626 232 V HA -0.099 4.020 4.120 -0.003 0.000 0.252 232 V C 2.794 178.965 176.094 0.128 0.000 1.067 232 V CA 1.803 64.150 62.300 0.078 0.000 1.081 232 V CB -0.002 31.876 31.823 0.091 0.000 0.686 232 V HN 0.212 nan 8.190 nan 0.000 0.468 233 V N 0.507 120.474 119.914 0.088 0.000 2.446 233 V HA -0.112 4.006 4.120 -0.003 0.000 0.244 233 V C 2.698 178.833 176.094 0.067 0.000 1.039 233 V CA 2.127 64.480 62.300 0.089 0.000 1.045 233 V CB -0.525 31.322 31.823 0.040 0.000 0.681 233 V HN 0.788 nan 8.190 nan 0.000 0.459 234 T N -3.037 111.540 114.554 0.039 0.000 3.014 234 T HA -0.001 4.347 4.350 -0.003 0.000 0.263 234 T C 1.199 175.934 174.700 0.058 0.000 1.078 234 T CA 1.190 63.315 62.100 0.041 0.000 1.135 234 T CB 0.041 68.920 68.868 0.018 0.000 0.895 234 T HN 0.351 nan 8.240 nan 0.000 0.480 235 S N 0.707 116.447 115.700 0.066 0.000 2.977 235 S HA 0.411 4.879 4.470 -0.003 0.000 0.250 235 S C 0.307 174.975 174.600 0.112 0.000 1.005 235 S CA -0.776 57.470 58.200 0.077 0.000 1.081 235 S CB -0.099 63.136 63.200 0.058 0.000 1.018 235 S HN 0.698 nan 8.310 nan 0.000 0.539 236 N N 0.562 119.350 118.700 0.147 0.000 2.951 236 N HA 0.290 5.028 4.740 -0.003 0.000 0.319 236 N C -0.360 175.316 175.510 0.278 0.000 0.803 236 N CA -0.365 52.820 53.050 0.225 0.000 1.448 236 N CB 0.136 38.758 38.487 0.225 0.000 1.136 236 N HN 0.240 nan 8.380 nan 0.000 1.433 237 I N 1.728 122.481 120.570 0.304 0.000 2.826 237 I HA -0.035 4.133 4.170 -0.003 0.000 0.295 237 I C 0.597 176.772 176.117 0.097 0.000 1.213 237 I CA 0.454 61.861 61.300 0.179 0.000 1.436 237 I CB 1.085 39.186 38.000 0.168 0.000 1.348 237 I HN 0.512 nan 8.210 nan 0.000 0.570 238 A N 7.989 130.824 122.820 0.025 0.000 2.419 238 A HA 0.484 4.802 4.320 -0.003 0.000 0.233 238 A C 0.050 177.656 177.584 0.038 0.000 1.217 238 A CA -0.051 52.005 52.037 0.031 0.000 0.944 238 A CB 0.239 19.243 19.000 0.005 0.000 1.025 238 A HN 0.583 nan 8.150 nan 0.000 0.524 239 L N 0.108 121.384 121.223 0.089 0.000 2.472 239 L HA 0.544 4.882 4.340 -0.003 0.000 0.260 239 L C -0.909 176.150 176.870 0.315 0.000 0.963 239 L CA -0.480 54.459 54.840 0.166 0.000 0.829 239 L CB 2.143 44.284 42.059 0.136 0.000 1.348 239 L HN 0.099 nan 8.230 nan 0.000 0.408 240 L N 0.000 121.331 121.223 0.180 0.000 2.949 240 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 240 L CA 0.000 54.849 54.840 0.015 0.000 0.813 240 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502