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 3l7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIHFILHET FEAPGAYLAW AALRGHDVSM TKVYRYEKLP KDIDDFDMLI DATA SEQUENCE LMGGPQSPSS TKKEFPYYDA QAEVKLIQKA AKSEKIIVGV CLGAQLMGVA DATA SEQUENCE YGADYLHSPK KEIGNYLISL TEAGKMDSYL SDFSDDLLVG HWHGDMPGLP DATA SEQUENCE DKAQVLAISQ GCPRQIIKFG PKQYAFQCHL EFTPELVAAL IAQEDDLDTQ DATA SEQUENCE SQTETYVQTA EEMQTFDYSS MNQALYSFLD RLTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.097 0.000 1.140 1 M CA 0.000 55.385 55.300 0.142 0.000 0.988 1 M CB 0.000 32.685 32.600 0.141 0.000 1.302 2 R N 1.631 122.182 120.500 0.084 0.000 2.210 2 R HA 0.635 4.978 4.340 0.004 0.000 0.338 2 R C -0.531 175.844 176.300 0.124 0.000 1.062 2 R CA 0.094 56.267 56.100 0.122 0.000 0.902 2 R CB 0.660 31.047 30.300 0.144 0.000 1.050 2 R HN 0.256 nan 8.270 nan 0.000 0.461 3 I N 3.014 123.640 120.570 0.094 0.000 2.362 3 I HA 0.190 4.362 4.170 0.004 0.000 0.289 3 I C -0.109 175.998 176.117 -0.017 0.000 0.994 3 I CA -0.628 60.672 61.300 0.000 0.000 1.158 3 I CB 1.292 39.288 38.000 -0.006 0.000 1.315 3 I HN 0.507 nan 8.210 nan 0.000 0.451 4 H N 7.296 126.204 119.070 -0.271 0.000 2.504 4 H HA 0.419 4.977 4.556 0.004 0.000 0.322 4 H C -1.519 173.559 175.328 -0.416 0.000 1.055 4 H CA -0.487 55.390 56.048 -0.285 0.000 1.231 4 H CB 1.238 30.745 29.762 -0.425 0.000 1.417 4 H HN 0.340 nan 8.280 nan 0.000 0.472 5 F N 4.565 124.152 119.950 -0.605 0.000 2.399 5 F HA 0.271 4.801 4.527 0.004 0.000 0.334 5 F C 0.422 175.972 175.800 -0.417 0.000 1.097 5 F CA -0.677 57.089 58.000 -0.391 0.000 1.076 5 F CB 1.138 39.975 39.000 -0.271 0.000 1.162 5 F HN 0.334 nan 8.300 nan 0.000 0.495 6 I N 5.228 125.743 120.570 -0.092 0.000 2.362 6 I HA 0.379 4.552 4.170 0.004 0.000 0.289 6 I C -0.569 175.378 176.117 -0.284 0.000 0.994 6 I CA -0.480 60.725 61.300 -0.160 0.000 1.158 6 I CB 1.146 39.058 38.000 -0.147 0.000 1.315 6 I HN 0.426 nan 8.210 nan 0.000 0.451 7 L N 6.125 127.181 121.223 -0.279 0.000 2.362 7 L HA 0.454 4.797 4.340 0.004 0.000 0.271 7 L C 0.164 176.956 176.870 -0.130 0.000 1.002 7 L CA -0.550 54.174 54.840 -0.194 0.000 0.818 7 L CB 1.988 44.050 42.059 0.005 0.000 1.298 7 L HN 0.589 nan 8.230 nan 0.000 0.420 8 H N -0.854 118.258 119.070 0.069 0.000 3.170 8 H HA 0.374 4.932 4.556 0.004 0.000 0.264 8 H C -0.418 174.783 175.328 -0.212 0.000 1.113 8 H CA -0.131 55.944 56.048 0.044 0.000 1.194 8 H CB 1.193 30.914 29.762 -0.069 0.000 1.553 8 H HN 0.369 nan 8.280 nan 0.000 0.538 9 E N -0.488 119.402 120.200 -0.515 0.000 2.392 9 E HA 0.037 4.390 4.350 0.004 0.000 0.281 9 E C 0.412 176.249 176.600 -1.271 0.000 1.088 9 E CA 0.424 56.048 56.400 -1.293 0.000 0.850 9 E CB 1.279 30.149 29.700 -1.383 0.000 1.267 9 E HN 0.190 nan 8.360 nan 0.000 0.438 10 T N -1.456 112.353 114.554 -1.240 0.000 2.833 10 T HA -0.153 4.199 4.350 0.004 0.000 0.269 10 T C 1.669 176.173 174.700 -0.326 0.000 1.054 10 T CA 1.688 63.448 62.100 -0.567 0.000 1.135 10 T CB -0.531 68.179 68.868 -0.264 0.000 0.869 10 T HN 0.450 nan 8.240 nan 0.000 0.466 11 F N 1.026 120.808 119.950 -0.280 0.000 2.797 11 F HA 0.475 5.005 4.527 0.004 0.000 0.302 11 F C 0.767 176.427 175.800 -0.233 0.000 1.130 11 F CA -0.696 57.151 58.000 -0.255 0.000 1.387 11 F CB -0.221 38.614 39.000 -0.274 0.000 1.107 11 F HN 0.014 nan 8.300 nan 0.000 0.577 12 E N 2.245 122.219 120.200 -0.377 0.000 2.674 12 E HA 0.409 4.761 4.350 0.004 0.000 0.240 12 E C 0.034 176.584 176.600 -0.085 0.000 1.213 12 E CA -0.193 56.109 56.400 -0.164 0.000 1.357 12 E CB 0.741 30.326 29.700 -0.191 0.000 1.467 12 E HN 0.361 nan 8.360 nan 0.000 0.448 13 A N 2.550 125.339 122.820 -0.052 0.000 2.351 13 A HA 0.349 4.672 4.320 0.004 0.000 0.257 13 A C -1.168 176.434 177.584 0.030 0.000 1.087 13 A CA -1.088 50.923 52.037 -0.044 0.000 0.798 13 A CB 0.265 19.232 19.000 -0.054 0.000 1.033 13 A HN 0.073 nan 8.150 nan 0.000 0.488 14 P HA -0.078 nan 4.420 nan 0.000 0.228 14 P C 1.375 178.798 177.300 0.205 0.000 1.151 14 P CA 1.326 64.448 63.100 0.036 0.000 0.770 14 P CB -0.259 31.183 31.700 -0.431 0.000 0.786 15 G N 1.640 110.506 108.800 0.110 0.000 2.699 15 G HA2 -0.436 3.527 3.960 0.004 0.000 0.408 15 G HA3 -0.436 3.527 3.960 0.004 0.000 0.408 15 G C 1.488 176.485 174.900 0.161 0.000 1.112 15 G CA 1.741 46.909 45.100 0.114 0.000 0.885 15 G HN 0.440 nan 8.290 nan 0.000 0.690 16 A N -1.536 121.370 122.820 0.143 0.000 2.070 16 A HA 0.135 4.457 4.320 0.004 0.000 0.220 16 A C 2.147 179.907 177.584 0.293 0.000 1.159 16 A CA 2.210 54.356 52.037 0.182 0.000 0.656 16 A CB -0.458 18.534 19.000 -0.014 0.000 0.800 16 A HN 0.689 nan 8.150 nan 0.000 0.453 17 Y N -1.086 119.385 120.300 0.285 0.000 2.181 17 Y HA -0.153 4.399 4.550 0.004 0.000 0.288 17 Y C 2.224 178.458 175.900 0.557 0.000 1.146 17 Y CA 1.398 59.753 58.100 0.425 0.000 1.164 17 Y CB -0.382 38.340 38.460 0.436 0.000 0.982 17 Y HN 0.350 nan 8.280 nan 0.000 0.515 18 L N 0.050 121.535 121.223 0.438 0.000 2.027 18 L HA -0.084 4.258 4.340 0.004 0.000 0.206 18 L C 2.380 179.380 176.870 0.216 0.000 1.074 18 L CA 1.938 56.887 54.840 0.182 0.000 0.745 18 L CB -1.326 40.639 42.059 -0.156 0.000 0.898 18 L HN 0.136 nan 8.230 nan 0.000 0.433 19 A N -1.068 121.880 122.820 0.213 0.000 1.883 19 A HA -0.311 4.011 4.320 0.004 0.000 0.217 19 A C 2.179 179.834 177.584 0.119 0.000 1.186 19 A CA 1.953 54.083 52.037 0.155 0.000 0.624 19 A CB -1.610 17.508 19.000 0.197 0.000 0.822 19 A HN 0.728 nan 8.150 nan 0.000 0.444 20 W N 0.669 122.018 121.300 0.082 0.000 2.317 20 W HA -0.234 4.428 4.660 0.003 0.000 0.318 20 W C 2.475 179.034 176.519 0.066 0.000 1.227 20 W CA 2.717 60.042 57.345 -0.034 0.000 1.269 20 W CB -0.486 29.083 29.460 0.183 0.000 1.155 20 W HN 0.364 nan 8.180 nan 0.000 0.484 21 A N 0.538 123.487 122.820 0.214 0.000 1.940 21 A HA -0.082 4.240 4.320 0.004 0.000 0.219 21 A C 2.087 179.593 177.584 -0.130 0.000 1.176 21 A CA 2.787 54.830 52.037 0.010 0.000 0.631 21 A CB -1.533 17.706 19.000 0.399 0.000 0.814 21 A HN 0.499 nan 8.150 nan 0.000 0.446 22 A N -0.224 122.554 122.820 -0.070 0.000 1.873 22 A HA 0.020 4.342 4.320 0.004 0.000 0.215 22 A C 2.158 179.619 177.584 -0.204 0.000 1.186 22 A CA 1.404 53.378 52.037 -0.105 0.000 0.616 22 A CB -0.619 18.348 19.000 -0.056 0.000 0.823 22 A HN 0.463 nan 8.150 nan 0.000 0.442 23 L N -0.780 120.289 121.223 -0.255 0.000 2.046 23 L HA -0.152 4.191 4.340 0.004 0.000 0.208 23 L C 2.327 178.965 176.870 -0.386 0.000 1.077 23 L CA 0.988 55.654 54.840 -0.290 0.000 0.747 23 L CB -0.480 41.396 42.059 -0.306 0.000 0.896 23 L HN 0.232 nan 8.230 nan 0.000 0.432 24 R N 0.701 120.838 120.500 -0.605 0.000 2.323 24 R HA 0.097 4.439 4.340 0.004 0.000 0.198 24 R C 1.154 176.988 176.300 -0.776 0.000 0.988 24 R CA 0.709 56.370 56.100 -0.732 0.000 1.041 24 R CB -0.824 28.830 30.300 -1.076 0.000 0.926 24 R HN 0.471 nan 8.270 nan 0.000 0.476 25 G N 1.488 109.961 108.800 -0.544 0.000 2.198 25 G HA2 -0.293 3.669 3.960 0.004 0.000 0.257 25 G HA3 -0.293 3.669 3.960 0.004 0.000 0.257 25 G C -0.314 174.356 174.900 -0.383 0.000 1.042 25 G CA 0.368 45.237 45.100 -0.386 0.000 0.791 25 G HN 0.512 nan 8.290 nan 0.000 0.502 26 H N -0.716 118.240 119.070 -0.190 0.000 2.505 26 H HA 0.528 5.086 4.556 0.003 0.000 0.358 26 H C -0.206 175.098 175.328 -0.039 0.000 1.304 26 H CA -0.121 55.857 56.048 -0.115 0.000 1.393 26 H CB 1.146 30.821 29.762 -0.145 0.000 1.591 26 H HN 0.140 nan 8.280 nan 0.000 0.595 27 D N 1.139 121.639 120.400 0.167 0.000 2.473 27 D HA 0.174 4.816 4.640 0.004 0.000 0.226 27 D C -1.130 175.251 176.300 0.134 0.000 1.089 27 D CA -0.339 53.728 54.000 0.112 0.000 0.883 27 D CB 0.336 41.194 40.800 0.095 0.000 1.029 27 D HN 0.124 nan 8.370 nan 0.000 0.517 28 V N 3.465 123.460 119.914 0.134 0.000 2.498 28 V HA 0.475 4.597 4.120 0.004 0.000 0.279 28 V C 0.459 176.636 176.094 0.137 0.000 1.048 28 V CA -0.282 62.126 62.300 0.179 0.000 0.967 28 V CB 1.216 33.150 31.823 0.186 0.000 0.988 28 V HN 0.716 nan 8.190 nan 0.000 0.473 29 S N 5.277 121.063 115.700 0.143 0.000 2.634 29 S HA 0.931 5.403 4.470 0.004 0.000 0.296 29 S C -0.790 173.727 174.600 -0.138 0.000 1.104 29 S CA -0.988 57.262 58.200 0.083 0.000 0.920 29 S CB 2.348 65.702 63.200 0.257 0.000 1.111 29 S HN 0.503 nan 8.310 nan 0.000 0.493 30 M N 0.678 120.163 119.600 -0.191 0.000 2.618 30 M HA 0.540 5.023 4.480 0.004 0.000 0.281 30 M C -1.402 174.783 176.300 -0.193 0.000 1.267 30 M CA -0.329 54.781 55.300 -0.317 0.000 0.845 30 M CB 3.063 35.572 32.600 -0.150 0.000 1.732 30 M HN 0.720 nan 8.290 nan 0.000 0.461 31 T N 1.385 115.842 114.554 -0.161 0.000 2.890 31 T HA 0.389 4.742 4.350 0.004 0.000 0.295 31 T C -0.945 173.675 174.700 -0.133 0.000 0.993 31 T CA -0.786 61.294 62.100 -0.033 0.000 0.979 31 T CB 0.930 69.872 68.868 0.123 0.000 0.967 31 T HN 0.432 nan 8.240 nan 0.000 0.441 32 K N 3.105 123.372 120.400 -0.222 0.000 2.231 32 K HA 0.250 4.573 4.320 0.004 0.000 0.255 32 K C 1.690 177.961 176.600 -0.550 0.000 1.108 32 K CA -0.385 55.629 56.287 -0.456 0.000 0.997 32 K CB 0.594 32.693 32.500 -0.667 0.000 1.549 32 K HN 0.491 nan 8.250 nan 0.000 0.419 33 V N 0.284 120.029 119.914 -0.282 0.000 2.469 33 V HA -0.319 3.804 4.120 0.004 0.000 0.251 33 V C 1.843 177.682 176.094 -0.425 0.000 1.064 33 V CA 1.242 63.454 62.300 -0.146 0.000 1.066 33 V CB -1.140 30.761 31.823 0.130 0.000 0.667 33 V HN 0.756 nan 8.190 nan 0.000 0.461 34 Y N 1.046 120.972 120.300 -0.623 0.000 2.569 34 Y HA 0.153 4.705 4.550 0.004 0.000 0.293 34 Y C 2.215 177.718 175.900 -0.662 0.000 1.144 34 Y CA 0.911 58.241 58.100 -1.283 0.000 1.321 34 Y CB -0.727 37.294 38.460 -0.732 0.000 0.982 34 Y HN 0.137 nan 8.280 nan 0.000 0.558 35 R N -0.145 119.928 120.500 -0.713 0.000 2.515 35 R HA 0.100 4.443 4.340 0.004 0.000 0.294 35 R C -0.700 175.645 176.300 0.075 0.000 1.021 35 R CA -0.258 55.690 56.100 -0.254 0.000 1.081 35 R CB -0.524 29.549 30.300 -0.378 0.000 1.263 35 R HN 0.502 nan 8.270 nan 0.000 0.557 36 Y N 0.127 120.329 120.300 -0.164 0.000 3.617 36 Y HA -0.323 4.229 4.550 0.004 0.000 0.215 36 Y C -0.150 175.732 175.900 -0.029 0.000 1.178 36 Y CA 0.290 58.389 58.100 -0.003 0.000 1.517 36 Y CB -1.915 36.576 38.460 0.051 0.000 1.457 36 Y HN 0.285 nan 8.280 nan 0.000 0.615 37 E N 0.565 120.759 120.200 -0.010 0.000 2.354 37 E HA 0.201 4.553 4.350 0.004 0.000 0.269 37 E C 0.223 176.833 176.600 0.017 0.000 1.036 37 E CA -0.729 55.664 56.400 -0.012 0.000 0.876 37 E CB 0.566 30.220 29.700 -0.077 0.000 1.009 37 E HN -0.059 nan 8.360 nan 0.000 0.416 38 K N 2.269 122.689 120.400 0.034 0.000 2.276 38 K HA 0.169 4.492 4.320 0.004 0.000 0.283 38 K C -0.513 176.108 176.600 0.034 0.000 1.044 38 K CA -0.608 55.702 56.287 0.038 0.000 0.944 38 K CB 0.277 32.799 32.500 0.037 0.000 1.012 38 K HN 0.243 nan 8.250 nan 0.000 0.472 39 L N 5.423 126.664 121.223 0.030 0.000 2.506 39 L HA 0.078 4.420 4.340 0.004 0.000 0.281 39 L C -1.778 175.096 176.870 0.007 0.000 1.228 39 L CA -1.462 53.394 54.840 0.027 0.000 0.850 39 L CB -0.652 41.417 42.059 0.018 0.000 1.110 39 L HN 0.571 nan 8.230 nan 0.000 0.496 40 P HA 0.034 nan 4.420 nan 0.000 0.265 40 P C -0.044 177.251 177.300 -0.009 0.000 1.187 40 P CA 0.032 63.106 63.100 -0.044 0.000 0.766 40 P CB 0.508 32.150 31.700 -0.097 0.000 0.820 41 K N 0.531 120.922 120.400 -0.014 0.000 2.262 41 K HA 0.052 4.374 4.320 0.004 0.000 0.200 41 K C 0.160 176.741 176.600 -0.032 0.000 1.049 41 K CA 0.878 57.154 56.287 -0.017 0.000 0.979 41 K CB 0.161 32.651 32.500 -0.016 0.000 0.773 41 K HN 0.499 nan 8.250 nan 0.000 0.474 42 D N 0.112 120.480 120.400 -0.053 0.000 2.278 42 D HA 0.111 4.753 4.640 0.004 0.000 0.245 42 D C 0.718 176.894 176.300 -0.207 0.000 1.052 42 D CA -0.384 53.551 54.000 -0.109 0.000 0.834 42 D CB 1.546 42.280 40.800 -0.111 0.000 1.194 42 D HN -0.007 nan 8.370 nan 0.000 0.481 43 I N -1.721 118.679 120.570 -0.283 0.000 3.334 43 I HA -0.045 4.128 4.170 0.004 0.000 0.282 43 I C 0.769 176.427 176.117 -0.764 0.000 1.313 43 I CA 0.760 61.687 61.300 -0.622 0.000 1.396 43 I CB -0.147 37.621 38.000 -0.387 0.000 1.054 43 I HN 0.024 nan 8.210 nan 0.000 0.495 44 D N 1.262 121.404 120.400 -0.431 0.000 2.333 44 D HA -0.070 4.573 4.640 0.004 0.000 0.208 44 D C 1.028 177.174 176.300 -0.256 0.000 0.984 44 D CA 0.673 54.496 54.000 -0.294 0.000 0.873 44 D CB -0.024 40.677 40.800 -0.165 0.000 0.935 44 D HN 0.504 nan 8.370 nan 0.000 0.521 45 D N 0.137 120.372 120.400 -0.275 0.000 2.340 45 D HA 0.050 4.692 4.640 0.004 0.000 0.220 45 D C 0.441 176.766 176.300 0.043 0.000 1.039 45 D CA 0.171 54.121 54.000 -0.084 0.000 0.866 45 D CB 0.323 41.124 40.800 0.001 0.000 0.913 45 D HN 0.269 nan 8.370 nan 0.000 0.523 46 F N -1.823 118.116 119.950 -0.018 0.000 2.662 46 F HA 0.459 4.988 4.527 0.003 0.000 0.312 46 F C 0.093 175.892 175.800 -0.001 0.000 1.113 46 F CA -1.077 56.927 58.000 0.006 0.000 0.951 46 F CB 1.025 40.043 39.000 0.031 0.000 1.344 46 F HN -0.436 nan 8.300 nan 0.000 0.462 47 D N 0.507 121.085 120.400 0.296 0.000 2.470 47 D HA 0.152 4.794 4.640 0.004 0.000 0.238 47 D C -0.134 176.306 176.300 0.234 0.000 1.054 47 D CA 0.952 55.055 54.000 0.173 0.000 0.896 47 D CB 1.116 41.970 40.800 0.089 0.000 1.118 47 D HN 0.572 nan 8.370 nan 0.000 0.497 48 M N 1.005 120.754 119.600 0.248 0.000 2.484 48 M HA 0.416 4.898 4.480 0.004 0.000 0.289 48 M C -2.270 173.979 176.300 -0.086 0.000 1.206 48 M CA -0.853 54.509 55.300 0.104 0.000 0.892 48 M CB 2.875 35.479 32.600 0.008 0.000 1.712 48 M HN -0.167 nan 8.290 nan 0.000 0.462 49 L N 5.523 126.638 121.223 -0.180 0.000 2.376 49 L HA 0.688 5.030 4.340 0.004 0.000 0.275 49 L C -1.921 174.764 176.870 -0.308 0.000 0.987 49 L CA -0.230 54.361 54.840 -0.415 0.000 0.828 49 L CB 1.758 43.585 42.059 -0.387 0.000 1.249 49 L HN 0.742 nan 8.230 nan 0.000 0.409 50 I N 6.197 126.495 120.570 -0.453 0.000 2.418 50 I HA 0.372 4.545 4.170 0.004 0.000 0.287 50 I C -1.166 174.769 176.117 -0.302 0.000 1.008 50 I CA -0.620 60.421 61.300 -0.432 0.000 1.104 50 I CB 1.751 39.286 38.000 -0.775 0.000 1.264 50 I HN 0.440 nan 8.210 nan 0.000 0.438 51 L N 6.922 128.049 121.223 -0.160 0.000 2.305 51 L HA 0.486 4.828 4.340 0.004 0.000 0.284 51 L C 0.155 177.027 176.870 0.003 0.000 1.013 51 L CA -0.190 54.622 54.840 -0.046 0.000 0.819 51 L CB 1.191 43.272 42.059 0.038 0.000 1.227 51 L HN 0.482 nan 8.230 nan 0.000 0.417 52 M N 0.920 120.550 119.600 0.050 0.000 2.154 52 M HA 0.450 4.933 4.480 0.004 0.000 0.251 52 M C 0.998 177.440 176.300 0.236 0.000 1.200 52 M CA -0.317 55.040 55.300 0.094 0.000 0.967 52 M CB 0.754 33.409 32.600 0.091 0.000 1.362 52 M HN 0.661 nan 8.290 nan 0.000 0.522 53 G N -0.750 108.174 108.800 0.208 0.000 2.525 53 G HA2 0.563 4.525 3.960 0.004 0.000 0.276 53 G HA3 0.563 4.525 3.960 0.004 0.000 0.276 53 G C -0.393 174.578 174.900 0.118 0.000 1.388 53 G CA -0.046 45.163 45.100 0.181 0.000 1.050 53 G HN 0.896 nan 8.290 nan 0.000 0.520 54 G N -2.165 106.629 108.800 -0.010 0.000 2.442 54 G HA2 0.493 4.455 3.960 0.004 0.000 0.296 54 G HA3 0.493 4.455 3.960 0.004 0.000 0.296 54 G C -2.060 172.768 174.900 -0.119 0.000 1.564 54 G CA 0.031 45.039 45.100 -0.153 0.000 0.828 54 G HN 0.366 nan 8.290 nan 0.000 0.571 55 P HA -0.069 nan 4.420 nan 0.000 0.225 55 P C 0.477 177.676 177.300 -0.169 0.000 1.148 55 P CA 0.863 63.984 63.100 0.034 0.000 0.779 55 P CB 0.366 32.203 31.700 0.228 0.000 0.780 56 Q N 0.629 120.081 119.800 -0.579 0.000 2.396 56 Q HA 0.326 4.668 4.340 0.004 0.000 0.221 56 Q C 0.854 176.643 176.000 -0.350 0.000 1.025 56 Q CA -0.177 55.197 55.803 -0.715 0.000 0.946 56 Q CB 0.112 27.955 28.738 -1.491 0.000 1.224 56 Q HN 0.127 nan 8.270 nan 0.000 0.539 57 S N -0.991 114.577 115.700 -0.219 0.000 2.718 57 S HA 0.514 4.986 4.470 0.004 0.000 0.300 57 S C -2.100 172.377 174.600 -0.205 0.000 1.117 57 S CA -1.517 56.538 58.200 -0.241 0.000 1.002 57 S CB 1.133 64.257 63.200 -0.127 0.000 1.092 57 S HN 0.326 nan 8.310 nan 0.000 0.542 58 P HA 0.061 nan 4.420 nan 0.000 0.239 58 P C 0.792 178.103 177.300 0.019 0.000 1.184 58 P CA 0.730 63.740 63.100 -0.151 0.000 0.760 58 P CB -0.059 31.509 31.700 -0.219 0.000 0.884 59 S N -4.197 111.546 115.700 0.072 0.000 2.603 59 S HA 0.175 4.647 4.470 0.004 0.000 0.232 59 S C 0.754 175.465 174.600 0.186 0.000 1.016 59 S CA -0.326 57.978 58.200 0.173 0.000 0.976 59 S CB -0.615 62.745 63.200 0.266 0.000 0.921 59 S HN -0.137 nan 8.310 nan 0.000 0.516 60 S N 2.544 118.371 115.700 0.213 0.000 2.571 60 S HA 0.157 4.630 4.470 0.004 0.000 0.298 60 S C 0.264 175.050 174.600 0.309 0.000 1.280 60 S CA 0.366 58.735 58.200 0.281 0.000 1.052 60 S CB 0.500 63.857 63.200 0.262 0.000 0.799 60 S HN 0.573 nan 8.310 nan 0.000 0.501 61 T N 1.204 115.911 114.554 0.256 0.000 2.943 61 T HA 0.280 4.632 4.350 0.004 0.000 0.284 61 T C 1.061 175.868 174.700 0.179 0.000 1.015 61 T CA -0.851 61.351 62.100 0.171 0.000 1.042 61 T CB 0.601 69.532 68.868 0.105 0.000 1.055 61 T HN 0.552 nan 8.240 nan 0.000 0.500 62 K N 1.726 122.192 120.400 0.109 0.000 2.515 62 K HA -0.035 4.287 4.320 0.004 0.000 0.196 62 K C 1.701 178.330 176.600 0.049 0.000 1.038 62 K CA 0.690 57.024 56.287 0.079 0.000 0.967 62 K CB 0.107 32.638 32.500 0.052 0.000 0.780 62 K HN 0.352 nan 8.250 nan 0.000 0.483 63 K N 1.528 121.949 120.400 0.035 0.000 2.167 63 K HA -0.081 4.241 4.320 0.004 0.000 0.203 63 K C 1.434 178.001 176.600 -0.055 0.000 1.052 63 K CA 1.058 57.348 56.287 0.005 0.000 0.956 63 K CB 0.315 32.821 32.500 0.009 0.000 0.735 63 K HN 0.123 nan 8.250 nan 0.000 0.451 64 E N -1.167 118.977 120.200 -0.093 0.000 2.112 64 E HA -0.035 4.317 4.350 0.004 0.000 0.190 64 E C -0.404 175.825 176.600 -0.618 0.000 0.979 64 E CA 0.689 56.875 56.400 -0.357 0.000 0.814 64 E CB 0.194 29.649 29.700 -0.409 0.000 0.762 64 E HN 0.089 nan 8.360 nan 0.000 0.460 65 F N -0.291 119.590 119.950 -0.114 0.000 2.824 65 F HA 0.286 4.815 4.527 0.004 0.000 0.375 65 F C -2.199 173.351 175.800 -0.418 0.000 1.190 65 F CA -2.276 55.517 58.000 -0.344 0.000 1.180 65 F CB 1.905 40.586 39.000 -0.532 0.000 1.477 65 F HN -0.146 nan 8.300 nan 0.000 0.542 66 P HA -0.147 nan 4.420 nan 0.000 0.228 66 P C 0.779 178.090 177.300 0.017 0.000 1.151 66 P CA 1.262 64.412 63.100 0.082 0.000 0.770 66 P CB -0.213 31.654 31.700 0.278 0.000 0.786 67 Y N -4.225 115.999 120.300 -0.126 0.000 2.449 67 Y HA 0.279 4.831 4.550 0.004 0.000 0.254 67 Y C 0.548 176.402 175.900 -0.077 0.000 1.140 67 Y CA -1.370 56.458 58.100 -0.453 0.000 1.272 67 Y CB -1.116 36.639 38.460 -1.174 0.000 1.114 67 Y HN -0.146 nan 8.280 nan 0.000 0.525 68 Y N 2.606 122.662 120.300 -0.407 0.000 2.326 68 Y HA 0.449 5.001 4.550 0.004 0.000 0.337 68 Y C -0.832 175.017 175.900 -0.085 0.000 1.023 68 Y CA -0.998 56.983 58.100 -0.199 0.000 1.143 68 Y CB 0.871 39.102 38.460 -0.382 0.000 1.183 68 Y HN 0.081 nan 8.280 nan 0.000 0.485 69 D N 5.290 125.398 120.400 -0.487 0.000 2.378 69 D HA 0.281 4.924 4.640 0.004 0.000 0.265 69 D C 0.375 176.341 176.300 -0.556 0.000 1.229 69 D CA 0.090 53.838 54.000 -0.419 0.000 0.914 69 D CB 1.207 41.905 40.800 -0.170 0.000 1.140 69 D HN 0.786 nan 8.370 nan 0.000 0.516 70 A N 2.893 125.244 122.820 -0.781 0.000 1.933 70 A HA -0.207 4.115 4.320 0.004 0.000 0.218 70 A C 1.920 179.361 177.584 -0.239 0.000 1.175 70 A CA 1.183 52.903 52.037 -0.528 0.000 0.628 70 A CB -0.195 18.592 19.000 -0.355 0.000 0.814 70 A HN 0.465 nan 8.150 nan 0.000 0.444 71 Q N -0.284 119.405 119.800 -0.185 0.000 2.061 71 Q HA -0.146 4.197 4.340 0.004 0.000 0.204 71 Q C 2.342 178.284 176.000 -0.096 0.000 0.984 71 Q CA 2.021 57.759 55.803 -0.108 0.000 0.846 71 Q CB -0.822 27.868 28.738 -0.080 0.000 0.902 71 Q HN 0.627 nan 8.270 nan 0.000 0.421 72 A N 0.569 123.325 122.820 -0.106 0.000 1.930 72 A HA -0.170 4.152 4.320 0.004 0.000 0.217 72 A C 1.937 179.485 177.584 -0.060 0.000 1.175 72 A CA 1.462 53.456 52.037 -0.072 0.000 0.627 72 A CB -0.383 18.579 19.000 -0.063 0.000 0.815 72 A HN 0.468 nan 8.150 nan 0.000 0.443 73 E N -0.110 120.043 120.200 -0.077 0.000 2.072 73 E HA -0.120 4.232 4.350 0.004 0.000 0.191 73 E C 1.995 178.571 176.600 -0.041 0.000 0.985 73 E CA 1.268 57.648 56.400 -0.033 0.000 0.801 73 E CB -0.384 29.322 29.700 0.010 0.000 0.750 73 E HN 0.398 nan 8.360 nan 0.000 0.452 74 V N 2.269 122.143 119.914 -0.066 0.000 2.287 74 V HA -0.285 3.837 4.120 0.004 0.000 0.248 74 V C 2.237 178.283 176.094 -0.081 0.000 1.053 74 V CA 1.863 64.118 62.300 -0.075 0.000 1.027 74 V CB -0.475 31.304 31.823 -0.074 0.000 0.646 74 V HN 0.219 nan 8.190 nan 0.000 0.447 75 K N -0.311 120.049 120.400 -0.067 0.000 2.097 75 K HA -0.177 4.145 4.320 0.004 0.000 0.206 75 K C 2.145 178.716 176.600 -0.048 0.000 1.049 75 K CA 1.510 57.761 56.287 -0.061 0.000 0.933 75 K CB -0.469 32.002 32.500 -0.049 0.000 0.717 75 K HN 0.367 nan 8.250 nan 0.000 0.442 76 L N 1.540 122.745 121.223 -0.029 0.000 2.046 76 L HA -0.124 4.218 4.340 0.004 0.000 0.208 76 L C 2.039 178.916 176.870 0.012 0.000 1.077 76 L CA 1.362 56.207 54.840 0.007 0.000 0.747 76 L CB -0.243 41.830 42.059 0.023 0.000 0.896 76 L HN 0.046 nan 8.230 nan 0.000 0.432 77 I N -0.462 120.092 120.570 -0.028 0.000 2.163 77 I HA -0.362 3.811 4.170 0.004 0.000 0.243 77 I C 2.595 178.647 176.117 -0.108 0.000 1.085 77 I CA 1.739 63.007 61.300 -0.054 0.000 1.347 77 I CB -0.388 37.556 38.000 -0.092 0.000 1.044 77 I HN 0.404 nan 8.210 nan 0.000 0.408 78 Q N 0.483 120.192 119.800 -0.153 0.000 2.084 78 Q HA -0.229 4.114 4.340 0.004 0.000 0.202 78 Q C 2.232 178.166 176.000 -0.110 0.000 0.978 78 Q CA 1.459 57.147 55.803 -0.192 0.000 0.844 78 Q CB -0.144 28.489 28.738 -0.176 0.000 0.898 78 Q HN 0.462 nan 8.270 nan 0.000 0.426 79 K N 0.408 120.771 120.400 -0.061 0.000 2.063 79 K HA -0.160 4.162 4.320 0.004 0.000 0.208 79 K C 2.151 178.742 176.600 -0.016 0.000 1.048 79 K CA 1.239 57.504 56.287 -0.037 0.000 0.928 79 K CB -0.240 32.244 32.500 -0.026 0.000 0.713 79 K HN 0.160 nan 8.250 nan 0.000 0.442 80 A N 1.754 124.591 122.820 0.029 0.000 1.858 80 A HA -0.107 4.216 4.320 0.004 0.000 0.216 80 A C 2.462 180.082 177.584 0.059 0.000 1.190 80 A CA 1.840 53.931 52.037 0.090 0.000 0.617 80 A CB -0.837 18.291 19.000 0.214 0.000 0.827 80 A HN 0.325 nan 8.150 nan 0.000 0.443 81 A N -0.171 122.667 122.820 0.030 0.000 1.917 81 A HA -0.253 4.069 4.320 0.004 0.000 0.219 81 A C 2.142 179.745 177.584 0.032 0.000 1.182 81 A CA 2.240 54.305 52.037 0.048 0.000 0.633 81 A CB -0.523 18.448 19.000 -0.048 0.000 0.819 81 A HN 0.561 nan 8.150 nan 0.000 0.448 82 K N -0.352 120.039 120.400 -0.014 0.000 2.362 82 K HA -0.007 4.315 4.320 0.004 0.000 0.200 82 K C 0.932 177.531 176.600 -0.002 0.000 1.046 82 K CA 1.241 57.521 56.287 -0.012 0.000 0.952 82 K CB -0.074 32.405 32.500 -0.035 0.000 0.753 82 K HN 0.409 nan 8.250 nan 0.000 0.466 83 S N 0.694 116.394 115.700 -0.001 0.000 2.572 83 S HA 0.088 4.561 4.470 0.004 0.000 0.228 83 S C -0.557 174.054 174.600 0.019 0.000 0.963 83 S CA -0.165 58.031 58.200 -0.006 0.000 0.939 83 S CB 0.236 63.412 63.200 -0.040 0.000 0.804 83 S HN 0.343 nan 8.310 nan 0.000 0.480 84 E N 0.963 121.191 120.200 0.047 0.000 2.791 84 E HA -0.156 4.196 4.350 0.004 0.000 0.271 84 E C -0.594 176.054 176.600 0.081 0.000 1.044 84 E CA 0.369 56.812 56.400 0.071 0.000 0.814 84 E CB -0.628 29.106 29.700 0.058 0.000 1.400 84 E HN 0.280 nan 8.360 nan 0.000 0.423 85 K N 0.490 120.942 120.400 0.087 0.000 2.436 85 K HA 0.103 4.425 4.320 0.004 0.000 0.275 85 K C 0.694 177.382 176.600 0.147 0.000 0.999 85 K CA 0.120 56.483 56.287 0.127 0.000 0.980 85 K CB 0.314 32.934 32.500 0.200 0.000 0.919 85 K HN 0.225 nan 8.250 nan 0.000 0.484 86 I N 4.429 125.079 120.570 0.134 0.000 2.668 86 I HA 0.005 4.177 4.170 0.004 0.000 0.285 86 I C 0.592 176.788 176.117 0.132 0.000 1.168 86 I CA 0.402 61.778 61.300 0.127 0.000 1.424 86 I CB -0.090 37.952 38.000 0.069 0.000 1.377 86 I HN 0.265 nan 8.210 nan 0.000 0.560 87 I N 6.639 127.310 120.570 0.168 0.000 2.608 87 I HA 0.516 4.689 4.170 0.004 0.000 0.295 87 I C -0.667 175.562 176.117 0.186 0.000 1.049 87 I CA -0.863 60.518 61.300 0.134 0.000 1.063 87 I CB 2.377 40.466 38.000 0.149 0.000 1.248 87 I HN 0.180 nan 8.210 nan 0.000 0.424 88 V N 3.377 123.356 119.914 0.108 0.000 2.638 88 V HA 0.749 4.871 4.120 0.004 0.000 0.306 88 V C 0.031 176.159 176.094 0.056 0.000 1.052 88 V CA -0.468 61.941 62.300 0.182 0.000 0.885 88 V CB 2.038 33.968 31.823 0.178 0.000 0.999 88 V HN 0.927 nan 8.190 nan 0.000 0.424 89 G N 2.757 111.633 108.800 0.127 0.000 2.590 89 G HA2 0.665 4.627 3.960 0.004 0.000 0.310 89 G HA3 0.665 4.627 3.960 0.004 0.000 0.310 89 G C -1.423 173.522 174.900 0.075 0.000 1.347 89 G CA -0.515 44.620 45.100 0.058 0.000 0.963 89 G HN 0.548 nan 8.290 nan 0.000 0.494 90 V N 2.792 122.707 119.914 0.002 0.000 2.495 90 V HA 0.396 4.519 4.120 0.004 0.000 0.298 90 V C 1.344 177.413 176.094 -0.041 0.000 1.031 90 V CA -0.065 62.215 62.300 -0.032 0.000 0.871 90 V CB 0.483 32.249 31.823 -0.094 0.000 0.988 90 V HN 1.619 nan 8.190 nan 0.000 0.432 91 C N 5.223 124.455 119.300 -0.114 0.000 3.399 91 C HA -0.346 4.116 4.460 0.004 0.000 0.191 91 C C 2.157 177.147 174.990 -0.001 0.000 1.416 91 C CA 1.987 60.976 59.018 -0.048 0.000 1.351 91 C CB -1.699 26.066 27.740 0.041 0.000 3.202 91 C HN 1.221 nan 8.230 nan 0.000 0.917 92 L N 2.986 124.211 121.223 0.003 0.000 2.043 92 L HA 0.162 4.504 4.340 0.004 0.000 0.212 92 L C 2.600 179.435 176.870 -0.058 0.000 1.075 92 L CA 3.609 58.398 54.840 -0.084 0.000 0.752 92 L CB -1.434 40.497 42.059 -0.213 0.000 0.891 92 L HN 0.994 nan 8.230 nan 0.000 0.432 93 G N -1.047 107.760 108.800 0.013 0.000 2.469 93 G HA2 -0.283 3.679 3.960 0.004 0.000 0.220 93 G HA3 -0.283 3.679 3.960 0.004 0.000 0.220 93 G C 1.562 176.476 174.900 0.024 0.000 1.136 93 G CA 0.855 45.986 45.100 0.052 0.000 0.759 93 G HN 0.696 nan 8.290 nan 0.000 0.562 94 A N 0.038 122.878 122.820 0.032 0.000 2.014 94 A HA 0.057 4.379 4.320 0.004 0.000 0.218 94 A C 2.307 179.931 177.584 0.066 0.000 1.163 94 A CA 1.653 53.734 52.037 0.073 0.000 0.652 94 A CB -0.207 18.840 19.000 0.079 0.000 0.808 94 A HN 0.459 nan 8.150 nan 0.000 0.449 95 Q N -0.481 119.334 119.800 0.025 0.000 2.187 95 Q HA 0.087 4.429 4.340 0.004 0.000 0.199 95 Q C 1.858 177.852 176.000 -0.010 0.000 0.957 95 Q CA 0.984 56.801 55.803 0.024 0.000 0.857 95 Q CB -0.212 28.500 28.738 -0.044 0.000 0.929 95 Q HN 0.643 nan 8.270 nan 0.000 0.453 96 L N -0.123 121.075 121.223 -0.042 0.000 2.156 96 L HA -0.121 4.221 4.340 0.004 0.000 0.208 96 L C 2.329 179.146 176.870 -0.088 0.000 1.095 96 L CA 0.852 55.662 54.840 -0.049 0.000 0.770 96 L CB -0.291 41.748 42.059 -0.032 0.000 0.914 96 L HN 0.304 nan 8.230 nan 0.000 0.439 97 M N -0.493 119.027 119.600 -0.132 0.000 2.108 97 M HA -0.143 4.339 4.480 0.004 0.000 0.261 97 M C 2.396 178.418 176.300 -0.464 0.000 1.066 97 M CA 1.913 57.029 55.300 -0.307 0.000 1.107 97 M CB -1.027 31.318 32.600 -0.425 0.000 1.356 97 M HN 0.381 nan 8.290 nan 0.000 0.406 98 G N 0.172 108.810 108.800 -0.270 0.000 2.491 98 G HA2 -0.191 3.771 3.960 0.004 0.000 0.218 98 G HA3 -0.191 3.771 3.960 0.004 0.000 0.218 98 G C 1.467 176.404 174.900 0.061 0.000 1.180 98 G CA 1.157 46.274 45.100 0.028 0.000 0.774 98 G HN 0.328 nan 8.290 nan 0.000 0.562 99 V N 1.642 121.575 119.914 0.033 0.000 2.343 99 V HA -0.148 3.974 4.120 0.004 0.000 0.247 99 V C 3.340 179.423 176.094 -0.019 0.000 1.051 99 V CA 2.033 64.353 62.300 0.033 0.000 1.036 99 V CB -0.944 30.899 31.823 0.034 0.000 0.654 99 V HN 0.497 nan 8.190 nan 0.000 0.451 100 A N -1.439 121.326 122.820 -0.091 0.000 1.972 100 A HA -0.209 4.113 4.320 0.004 0.000 0.219 100 A C 1.909 179.338 177.584 -0.258 0.000 1.169 100 A CA 1.697 53.617 52.037 -0.196 0.000 0.635 100 A CB -0.620 18.210 19.000 -0.284 0.000 0.810 100 A HN 0.621 nan 8.150 nan 0.000 0.446 101 Y N -1.207 119.019 120.300 -0.124 0.000 2.468 101 Y HA 0.374 4.926 4.550 0.004 0.000 0.268 101 Y C 1.686 177.605 175.900 0.032 0.000 1.177 101 Y CA 0.357 58.435 58.100 -0.038 0.000 1.265 101 Y CB 0.420 38.877 38.460 -0.006 0.000 1.103 101 Y HN 0.436 nan 8.280 nan 0.000 0.522 102 G N -0.555 108.318 108.800 0.123 0.000 2.192 102 G HA2 -0.060 3.903 3.960 0.004 0.000 0.193 102 G HA3 -0.060 3.903 3.960 0.004 0.000 0.193 102 G C -0.004 174.950 174.900 0.091 0.000 0.999 102 G CA -0.234 44.919 45.100 0.088 0.000 0.659 102 G HN 0.529 nan 8.290 nan 0.000 0.503 103 A N 0.147 123.040 122.820 0.121 0.000 2.330 103 A HA 0.674 4.996 4.320 0.004 0.000 0.313 103 A C -0.516 177.127 177.584 0.098 0.000 1.124 103 A CA -0.171 51.928 52.037 0.103 0.000 0.774 103 A CB 1.371 20.448 19.000 0.128 0.000 1.198 103 A HN 0.181 nan 8.150 nan 0.000 0.465 104 D N 1.010 121.447 120.400 0.061 0.000 2.313 104 D HA 0.402 5.044 4.640 0.004 0.000 0.247 104 D C -0.067 176.257 176.300 0.040 0.000 1.094 104 D CA 0.135 54.172 54.000 0.062 0.000 0.925 104 D CB 0.568 41.367 40.800 -0.002 0.000 1.188 104 D HN 0.469 nan 8.370 nan 0.000 0.430 105 Y N 0.617 120.914 120.300 -0.005 0.000 2.314 105 Y HA 0.545 5.097 4.550 0.004 0.000 0.334 105 Y C -0.699 175.161 175.900 -0.067 0.000 1.266 105 Y CA -0.697 57.395 58.100 -0.013 0.000 1.391 105 Y CB 0.445 38.902 38.460 -0.004 0.000 1.306 105 Y HN 0.186 nan 8.280 nan 0.000 0.558 106 L N 1.487 122.691 121.223 -0.031 0.000 2.303 106 L HA 0.475 4.817 4.340 0.004 0.000 0.256 106 L C -0.775 176.048 176.870 -0.079 0.000 1.034 106 L CA -1.316 53.409 54.840 -0.192 0.000 0.832 106 L CB 2.042 44.060 42.059 -0.069 0.000 1.403 106 L HN 0.735 nan 8.230 nan 0.000 0.419 107 H N -0.853 118.259 119.070 0.069 0.000 2.562 107 H HA 0.226 4.784 4.556 0.004 0.000 0.352 107 H C -0.201 175.182 175.328 0.092 0.000 1.125 107 H CA -0.078 56.031 56.048 0.103 0.000 1.379 107 H CB 1.382 31.182 29.762 0.064 0.000 1.464 107 H HN 0.400 nan 8.280 nan 0.000 0.563 108 S N 2.269 118.111 115.700 0.238 0.000 2.565 108 S HA 0.068 4.541 4.470 0.004 0.000 0.274 108 S C -1.204 173.454 174.600 0.096 0.000 1.309 108 S CA -1.529 56.768 58.200 0.162 0.000 1.043 108 S CB 0.555 63.859 63.200 0.173 0.000 0.939 108 S HN 0.541 nan 8.310 nan 0.000 0.504 109 P HA -0.091 nan 4.420 nan 0.000 0.216 109 P C -0.320 176.997 177.300 0.028 0.000 1.167 109 P CA 1.507 64.631 63.100 0.040 0.000 0.914 109 P CB 0.146 31.861 31.700 0.026 0.000 0.793 110 K N 0.171 120.580 120.400 0.014 0.000 2.270 110 K HA 0.212 4.534 4.320 0.004 0.000 0.255 110 K C 0.091 176.636 176.600 -0.092 0.000 0.936 110 K CA -0.878 55.416 56.287 0.012 0.000 0.809 110 K CB 1.689 34.271 32.500 0.137 0.000 1.131 110 K HN 0.098 nan 8.250 nan 0.000 0.427 111 K N 2.052 122.387 120.400 -0.108 0.000 2.326 111 K HA 0.171 4.493 4.320 0.004 0.000 0.275 111 K C -0.825 175.638 176.600 -0.229 0.000 1.018 111 K CA 0.225 56.370 56.287 -0.238 0.000 0.962 111 K CB 0.688 33.101 32.500 -0.145 0.000 0.953 111 K HN 0.473 nan 8.250 nan 0.000 0.475 112 E N 3.587 123.573 120.200 -0.356 0.000 2.263 112 E HA 0.393 4.745 4.350 0.004 0.000 0.268 112 E C -1.059 175.552 176.600 0.019 0.000 0.884 112 E CA -0.585 55.731 56.400 -0.141 0.000 0.766 112 E CB 1.909 31.513 29.700 -0.160 0.000 1.196 112 E HN 0.512 nan 8.360 nan 0.000 0.416 113 I N 2.887 123.481 120.570 0.039 0.000 2.576 113 I HA 0.555 4.727 4.170 0.004 0.000 0.279 113 I C 0.042 176.139 176.117 -0.033 0.000 1.114 113 I CA -0.368 60.786 61.300 -0.243 0.000 1.076 113 I CB 1.416 39.002 38.000 -0.689 0.000 1.212 113 I HN 0.761 nan 8.210 nan 0.000 0.472 114 G N 4.749 113.636 108.800 0.145 0.000 2.350 114 G HA2 -0.008 3.954 3.960 0.004 0.000 0.282 114 G HA3 -0.008 3.954 3.960 0.004 0.000 0.282 114 G C -1.775 173.115 174.900 -0.016 0.000 1.314 114 G CA -0.975 44.130 45.100 0.008 0.000 0.915 114 G HN 0.495 nan 8.290 nan 0.000 0.499 115 N N 0.364 118.797 118.700 -0.445 0.000 2.501 115 N HA 0.640 5.382 4.740 0.004 0.000 0.245 115 N C -1.390 173.782 175.510 -0.563 0.000 0.974 115 N CA -0.261 52.516 53.050 -0.456 0.000 0.941 115 N CB 1.148 39.016 38.487 -1.032 0.000 1.122 115 N HN 0.439 nan 8.380 nan 0.000 0.507 116 Y N 0.515 120.905 120.300 0.150 0.000 2.570 116 Y HA 0.424 4.976 4.550 0.004 0.000 0.345 116 Y C 0.166 176.139 175.900 0.121 0.000 1.014 116 Y CA -1.104 57.019 58.100 0.037 0.000 1.063 116 Y CB 1.139 39.472 38.460 -0.211 0.000 1.272 116 Y HN 0.187 nan 8.280 nan 0.000 0.477 117 L N 3.625 124.988 121.223 0.232 0.000 2.490 117 L HA 0.181 4.523 4.340 0.004 0.000 0.274 117 L C -0.107 176.854 176.870 0.153 0.000 1.201 117 L CA 0.158 55.096 54.840 0.163 0.000 0.869 117 L CB 0.035 42.163 42.059 0.115 0.000 1.123 117 L HN 0.509 nan 8.230 nan 0.000 0.484 118 I N -0.457 120.213 120.570 0.167 0.000 2.822 118 I HA 0.682 4.854 4.170 0.004 0.000 0.312 118 I C -0.407 175.770 176.117 0.099 0.000 1.011 118 I CA -0.412 60.967 61.300 0.131 0.000 1.105 118 I CB 2.083 40.183 38.000 0.168 0.000 1.291 118 I HN 0.381 nan 8.210 nan 0.000 0.474 119 S N 4.074 119.812 115.700 0.062 0.000 2.619 119 S HA 0.534 5.006 4.470 0.004 0.000 0.280 119 S C -0.504 174.111 174.600 0.025 0.000 1.150 119 S CA -0.731 57.498 58.200 0.048 0.000 0.978 119 S CB 1.346 64.562 63.200 0.027 0.000 1.041 119 S HN 0.518 nan 8.310 nan 0.000 0.485 120 L N 2.689 123.930 121.223 0.031 0.000 2.499 120 L HA 0.179 4.522 4.340 0.004 0.000 0.273 120 L C 1.102 177.959 176.870 -0.022 0.000 1.195 120 L CA 0.002 54.838 54.840 -0.005 0.000 0.882 120 L CB -0.069 41.992 42.059 0.003 0.000 1.133 120 L HN 0.597 nan 8.230 nan 0.000 0.483 121 T N 1.701 116.226 114.554 -0.048 0.000 2.701 121 T HA -0.029 4.324 4.350 0.004 0.000 0.303 121 T C 1.294 175.966 174.700 -0.046 0.000 1.030 121 T CA -0.575 61.493 62.100 -0.053 0.000 1.010 121 T CB 0.776 69.597 68.868 -0.079 0.000 1.007 121 T HN 0.565 nan 8.240 nan 0.000 0.532 122 E N 0.738 120.911 120.200 -0.044 0.000 2.085 122 E HA -0.139 4.213 4.350 0.004 0.000 0.194 122 E C 2.391 178.961 176.600 -0.050 0.000 0.994 122 E CA 1.474 57.851 56.400 -0.040 0.000 0.801 122 E CB -0.674 29.003 29.700 -0.038 0.000 0.743 122 E HN 0.678 nan 8.360 nan 0.000 0.453 123 A N 0.783 123.563 122.820 -0.067 0.000 1.933 123 A HA -0.068 4.254 4.320 0.004 0.000 0.218 123 A C 2.471 180.005 177.584 -0.084 0.000 1.175 123 A CA 1.883 53.871 52.037 -0.082 0.000 0.628 123 A CB -0.976 17.960 19.000 -0.106 0.000 0.814 123 A HN 0.339 nan 8.150 nan 0.000 0.444 124 G N -0.264 108.484 108.800 -0.087 0.000 2.421 124 G HA2 -0.240 3.722 3.960 0.004 0.000 0.216 124 G HA3 -0.240 3.722 3.960 0.004 0.000 0.216 124 G C 1.590 176.452 174.900 -0.064 0.000 1.171 124 G CA 1.130 46.176 45.100 -0.090 0.000 0.775 124 G HN 0.545 nan 8.290 nan 0.000 0.543 125 K N -0.564 119.811 120.400 -0.041 0.000 2.442 125 K HA 0.118 4.441 4.320 0.004 0.000 0.198 125 K C 2.010 178.597 176.600 -0.021 0.000 1.044 125 K CA 0.564 56.840 56.287 -0.019 0.000 0.948 125 K CB 0.010 32.505 32.500 -0.009 0.000 0.762 125 K HN 0.208 nan 8.250 nan 0.000 0.472 126 M N 0.294 119.871 119.600 -0.038 0.000 2.382 126 M HA 0.062 4.544 4.480 0.004 0.000 0.247 126 M C -0.084 176.184 176.300 -0.053 0.000 1.104 126 M CA 0.254 55.530 55.300 -0.040 0.000 1.030 126 M CB 0.068 32.640 32.600 -0.047 0.000 1.424 126 M HN -0.073 nan 8.290 nan 0.000 0.486 127 D N 0.749 121.115 120.400 -0.057 0.000 2.339 127 D HA 0.045 4.687 4.640 0.004 0.000 0.256 127 D C 1.016 177.278 176.300 -0.063 0.000 1.214 127 D CA 0.229 54.185 54.000 -0.072 0.000 0.877 127 D CB 1.333 42.119 40.800 -0.023 0.000 1.111 127 D HN 0.038 nan 8.370 nan 0.000 0.478 128 S N 3.389 119.013 115.700 -0.127 0.000 2.381 128 S HA -0.258 4.214 4.470 0.004 0.000 0.230 128 S C 1.469 176.128 174.600 0.098 0.000 1.052 128 S CA 1.260 59.424 58.200 -0.060 0.000 1.068 128 S CB -0.234 62.877 63.200 -0.150 0.000 0.918 128 S HN 0.576 nan 8.310 nan 0.000 0.448 129 Y N 0.802 121.105 120.300 0.004 0.000 2.616 129 Y HA 0.220 4.772 4.550 0.003 0.000 0.296 129 Y C 1.510 177.458 175.900 0.080 0.000 1.154 129 Y CA -0.021 58.052 58.100 -0.046 0.000 1.325 129 Y CB -0.542 37.765 38.460 -0.255 0.000 1.007 129 Y HN 0.282 nan 8.280 nan 0.000 0.542 130 L N -1.498 119.808 121.223 0.138 0.000 2.728 130 L HA 0.126 4.468 4.340 0.004 0.000 0.238 130 L C 1.771 178.719 176.870 0.129 0.000 1.143 130 L CA 0.024 54.829 54.840 -0.058 0.000 0.937 130 L CB -0.161 41.680 42.059 -0.363 0.000 1.225 130 L HN -0.055 nan 8.230 nan 0.000 0.507 131 S N 0.231 116.025 115.700 0.157 0.000 2.407 131 S HA -0.202 4.270 4.470 0.004 0.000 0.235 131 S C 1.107 175.832 174.600 0.208 0.000 1.036 131 S CA 1.551 59.841 58.200 0.151 0.000 1.013 131 S CB -0.168 63.107 63.200 0.124 0.000 0.820 131 S HN 0.473 nan 8.310 nan 0.000 0.476 132 D N 0.020 120.604 120.400 0.305 0.000 2.328 132 D HA 0.179 4.821 4.640 0.004 0.000 0.221 132 D C -0.687 175.787 176.300 0.291 0.000 1.072 132 D CA 0.121 54.276 54.000 0.259 0.000 0.850 132 D CB -0.058 40.862 40.800 0.199 0.000 0.922 132 D HN 0.272 nan 8.370 nan 0.000 0.516 133 F N 2.019 122.014 119.950 0.075 0.000 2.404 133 F HA 0.122 4.651 4.527 0.003 0.000 0.358 133 F C 1.301 177.131 175.800 0.050 0.000 1.120 133 F CA -1.338 56.699 58.000 0.062 0.000 1.144 133 F CB 0.683 39.723 39.000 0.066 0.000 1.133 133 F HN -0.259 nan 8.300 nan 0.000 0.495 134 S N 1.544 117.340 115.700 0.161 0.000 2.560 134 S HA -0.056 4.416 4.470 0.004 0.000 0.276 134 S C 0.967 175.650 174.600 0.139 0.000 1.350 134 S CA -0.589 57.682 58.200 0.117 0.000 1.024 134 S CB 0.646 63.889 63.200 0.070 0.000 0.864 134 S HN 0.584 nan 8.310 nan 0.000 0.536 135 D N 0.833 121.293 120.400 0.099 0.000 2.158 135 D HA -0.029 4.613 4.640 0.004 0.000 0.197 135 D C -0.049 176.305 176.300 0.090 0.000 0.995 135 D CA 1.468 55.519 54.000 0.086 0.000 0.846 135 D CB -0.193 40.641 40.800 0.057 0.000 0.941 135 D HN 0.638 nan 8.370 nan 0.000 0.456 136 D N -0.254 120.197 120.400 0.085 0.000 2.505 136 D HA 0.429 5.071 4.640 0.004 0.000 0.249 136 D C -0.701 175.652 176.300 0.089 0.000 1.082 136 D CA -0.551 53.501 54.000 0.086 0.000 0.839 136 D CB 2.592 43.434 40.800 0.069 0.000 1.317 136 D HN -0.107 nan 8.370 nan 0.000 0.497 137 L N 2.107 123.391 121.223 0.101 0.000 2.455 137 L HA 0.394 4.736 4.340 0.004 0.000 0.264 137 L C -1.719 175.209 176.870 0.096 0.000 0.968 137 L CA -0.698 54.189 54.840 0.078 0.000 0.827 137 L CB 2.037 44.127 42.059 0.052 0.000 1.317 137 L HN 0.245 nan 8.230 nan 0.000 0.407 138 L N 5.506 126.786 121.223 0.095 0.000 2.315 138 L HA 0.620 4.963 4.340 0.004 0.000 0.283 138 L C -0.187 176.723 176.870 0.067 0.000 1.089 138 L CA 0.293 55.198 54.840 0.107 0.000 0.833 138 L CB 1.023 43.174 42.059 0.153 0.000 1.170 138 L HN 0.559 nan 8.230 nan 0.000 0.442 139 V N 1.602 121.554 119.914 0.063 0.000 3.141 139 V HA 0.947 5.069 4.120 0.004 0.000 0.312 139 V C 0.229 176.260 176.094 -0.106 0.000 1.157 139 V CA -0.515 61.768 62.300 -0.029 0.000 1.041 139 V CB 1.329 33.113 31.823 -0.066 0.000 1.071 139 V HN 0.689 nan 8.190 nan 0.000 0.441 140 G N -0.147 108.547 108.800 -0.177 0.000 2.507 140 G HA2 0.633 4.595 3.960 0.004 0.000 0.271 140 G HA3 0.633 4.595 3.960 0.004 0.000 0.271 140 G C -1.111 173.566 174.900 -0.373 0.000 1.189 140 G CA -0.263 44.779 45.100 -0.097 0.000 0.859 140 G HN 1.046 nan 8.290 nan 0.000 0.542 141 H N -0.938 118.347 119.070 0.358 0.000 2.974 141 H HA 0.432 4.990 4.556 0.004 0.000 0.366 141 H C -1.480 174.243 175.328 0.658 0.000 1.155 141 H CA -0.748 55.579 56.048 0.465 0.000 1.186 141 H CB 2.170 32.170 29.762 0.397 0.000 1.799 141 H HN 0.579 nan 8.280 nan 0.000 0.541 142 W N 5.509 127.206 121.300 0.661 0.000 1.409 142 W HA 0.091 4.753 4.660 0.003 0.000 0.317 142 W C -1.549 175.270 176.519 0.500 0.000 0.947 142 W CA -0.121 57.530 57.345 0.509 0.000 1.333 142 W CB 0.551 30.256 29.460 0.409 0.000 1.459 142 W HN 0.824 nan 8.180 nan 0.000 0.409 143 H N -1.686 117.598 119.070 0.357 0.000 2.977 143 H HA 0.707 5.266 4.556 0.004 0.000 0.350 143 H C -0.079 175.363 175.328 0.190 0.000 1.238 143 H CA -0.130 56.092 56.048 0.290 0.000 1.124 143 H CB 1.484 31.397 29.762 0.251 0.000 1.866 143 H HN 0.042 nan 8.280 nan 0.000 0.550 144 G N -0.246 108.665 108.800 0.184 0.000 2.815 144 G HA2 0.111 4.074 3.960 0.004 0.000 0.215 144 G HA3 0.111 4.074 3.960 0.004 0.000 0.215 144 G C -0.372 174.665 174.900 0.228 0.000 1.054 144 G CA 0.063 45.216 45.100 0.089 0.000 0.832 144 G HN 0.519 nan 8.290 nan 0.000 0.557 145 D N -0.042 120.571 120.400 0.356 0.000 2.525 145 D HA 0.719 5.362 4.640 0.004 0.000 0.249 145 D C 0.353 176.873 176.300 0.367 0.000 1.072 145 D CA -0.321 53.897 54.000 0.364 0.000 1.067 145 D CB 1.777 42.786 40.800 0.348 0.000 1.282 145 D HN 0.275 nan 8.370 nan 0.000 0.587 146 M N -2.005 117.749 119.600 0.256 0.000 2.813 146 M HA 0.603 5.085 4.480 0.004 0.000 0.270 146 M C -3.127 173.263 176.300 0.151 0.000 1.267 146 M CA -1.662 53.733 55.300 0.158 0.000 0.822 146 M CB 2.988 35.667 32.600 0.132 0.000 1.671 146 M HN -0.092 nan 8.290 nan 0.000 0.468 147 P HA 0.289 nan 4.420 nan 0.000 0.286 147 P C 0.004 177.390 177.300 0.142 0.000 1.261 147 P CA 0.094 63.289 63.100 0.160 0.000 0.821 147 P CB 0.866 32.683 31.700 0.196 0.000 1.013 148 G N 2.070 110.968 108.800 0.164 0.000 2.349 148 G HA2 0.116 4.078 3.960 0.004 0.000 0.232 148 G HA3 0.116 4.078 3.960 0.004 0.000 0.232 148 G C -0.636 174.350 174.900 0.144 0.000 1.240 148 G CA -0.043 45.135 45.100 0.130 0.000 0.870 148 G HN 0.508 nan 8.290 nan 0.000 0.528 149 L N 5.127 126.388 121.223 0.063 0.000 2.337 149 L HA 0.441 4.783 4.340 0.004 0.000 0.269 149 L C -1.898 174.984 176.870 0.019 0.000 1.018 149 L CA -1.839 52.999 54.840 -0.002 0.000 0.876 149 L CB 1.539 43.550 42.059 -0.080 0.000 1.236 149 L HN 0.321 nan 8.230 nan 0.000 0.436 150 P HA 0.188 nan 4.420 nan 0.000 0.272 150 P C -0.102 177.200 177.300 0.003 0.000 1.230 150 P CA -0.214 62.931 63.100 0.075 0.000 0.788 150 P CB 0.799 32.603 31.700 0.173 0.000 0.949 151 D N 0.622 121.025 120.400 0.006 0.000 2.218 151 D HA -0.141 4.501 4.640 0.004 0.000 0.204 151 D C 1.108 177.380 176.300 -0.047 0.000 0.976 151 D CA 1.453 55.439 54.000 -0.023 0.000 0.853 151 D CB -0.126 40.668 40.800 -0.009 0.000 0.939 151 D HN 0.543 nan 8.370 nan 0.000 0.481 152 K N 0.015 120.394 120.400 -0.036 0.000 2.404 152 K HA 0.346 4.668 4.320 0.004 0.000 0.194 152 K C 0.589 177.104 176.600 -0.142 0.000 1.023 152 K CA -0.008 56.243 56.287 -0.061 0.000 1.094 152 K CB 0.747 33.240 32.500 -0.012 0.000 0.841 152 K HN -0.057 nan 8.250 nan 0.000 0.523 153 A N 1.440 124.141 122.820 -0.198 0.000 2.304 153 A HA 0.334 4.656 4.320 0.004 0.000 0.301 153 A C -0.737 176.636 177.584 -0.351 0.000 1.132 153 A CA -0.561 51.239 52.037 -0.396 0.000 0.819 153 A CB 0.508 19.130 19.000 -0.630 0.000 1.094 153 A HN 0.207 nan 8.150 nan 0.000 0.492 154 Q N 0.493 120.051 119.800 -0.404 0.000 2.309 154 Q HA 0.512 4.854 4.340 0.004 0.000 0.264 154 Q C -1.034 174.759 176.000 -0.345 0.000 1.008 154 Q CA -0.759 54.857 55.803 -0.310 0.000 0.853 154 Q CB 2.394 30.977 28.738 -0.258 0.000 1.314 154 Q HN 0.510 nan 8.270 nan 0.000 0.448 155 V N 4.472 124.231 119.914 -0.259 0.000 2.455 155 V HA 0.055 4.177 4.120 0.004 0.000 0.273 155 V C 0.760 176.733 176.094 -0.203 0.000 1.045 155 V CA 0.206 62.364 62.300 -0.237 0.000 0.976 155 V CB 0.409 32.127 31.823 -0.175 0.000 0.993 155 V HN 0.763 nan 8.190 nan 0.000 0.475 156 L N 3.860 124.947 121.223 -0.225 0.000 2.554 156 L HA 0.583 4.926 4.340 0.004 0.000 0.225 156 L C 0.785 177.560 176.870 -0.158 0.000 1.104 156 L CA 0.472 55.199 54.840 -0.189 0.000 0.866 156 L CB 0.040 41.978 42.059 -0.202 0.000 1.047 156 L HN 0.741 nan 8.230 nan 0.000 0.468 157 A N 0.960 123.689 122.820 -0.152 0.000 2.594 157 A HA 0.699 5.021 4.320 0.004 0.000 0.296 157 A C -1.234 176.304 177.584 -0.076 0.000 1.061 157 A CA -0.537 51.442 52.037 -0.096 0.000 0.689 157 A CB 1.490 20.441 19.000 -0.082 0.000 1.280 157 A HN 0.154 nan 8.150 nan 0.000 0.406 158 I N -0.840 119.706 120.570 -0.040 0.000 3.042 158 I HA 0.927 5.099 4.170 0.004 0.000 0.310 158 I C -0.037 176.069 176.117 -0.019 0.000 1.117 158 I CA -0.522 60.756 61.300 -0.036 0.000 1.003 158 I CB 2.404 40.377 38.000 -0.044 0.000 1.228 158 I HN 0.822 nan 8.210 nan 0.000 0.443 159 S N 1.927 117.600 115.700 -0.044 0.000 2.766 159 S HA 0.436 4.909 4.470 0.004 0.000 0.307 159 S C 0.521 175.030 174.600 -0.152 0.000 1.121 159 S CA -0.677 57.464 58.200 -0.098 0.000 0.980 159 S CB 1.602 64.698 63.200 -0.174 0.000 1.159 159 S HN 0.741 nan 8.310 nan 0.000 0.546 160 Q N 0.401 120.061 119.800 -0.233 0.000 2.124 160 Q HA 0.020 4.362 4.340 0.004 0.000 0.202 160 Q C 2.006 177.843 176.000 -0.271 0.000 0.977 160 Q CA 1.977 57.654 55.803 -0.211 0.000 0.850 160 Q CB -1.117 27.531 28.738 -0.150 0.000 0.901 160 Q HN 0.944 nan 8.270 nan 0.000 0.429 161 G N -0.583 107.891 108.800 -0.543 0.000 2.551 161 G HA2 -0.013 3.949 3.960 0.004 0.000 0.216 161 G HA3 -0.013 3.949 3.960 0.004 0.000 0.216 161 G C 0.346 175.154 174.900 -0.153 0.000 1.137 161 G CA 0.524 45.370 45.100 -0.423 0.000 0.798 161 G HN 0.375 nan 8.290 nan 0.000 0.536 162 C N 0.528 119.761 119.300 -0.112 0.000 2.752 162 C HA 0.617 5.079 4.460 0.004 0.000 0.360 162 C C -2.205 172.775 174.990 -0.017 0.000 1.081 162 C CA -1.457 57.565 59.018 0.007 0.000 1.272 162 C CB 2.090 29.927 27.740 0.162 0.000 1.754 162 C HN 0.080 nan 8.230 nan 0.000 0.483 163 P HA 0.147 nan 4.420 nan 0.000 0.255 163 P C -0.075 177.196 177.300 -0.048 0.000 1.248 163 P CA 0.473 63.554 63.100 -0.032 0.000 0.807 163 P CB -0.028 31.657 31.700 -0.025 0.000 1.150 164 R N 0.174 120.649 120.500 -0.043 0.000 2.639 164 R HA 0.244 4.586 4.340 0.004 0.000 0.273 164 R C 0.877 177.122 176.300 -0.092 0.000 1.732 164 R CA -0.265 55.790 56.100 -0.076 0.000 1.586 164 R CB 0.797 31.063 30.300 -0.057 0.000 1.263 164 R HN -0.107 nan 8.270 nan 0.000 0.615 165 Q N 0.485 120.224 119.800 -0.101 0.000 2.226 165 Q HA 0.269 4.611 4.340 0.004 0.000 0.199 165 Q C 0.434 176.326 176.000 -0.180 0.000 0.945 165 Q CA 1.009 56.755 55.803 -0.094 0.000 0.861 165 Q CB 0.829 29.554 28.738 -0.021 0.000 0.953 165 Q HN 0.443 nan 8.270 nan 0.000 0.490 166 I N 0.750 121.162 120.570 -0.263 0.000 2.582 166 I HA 0.421 4.593 4.170 0.004 0.000 0.292 166 I C -0.837 175.043 176.117 -0.394 0.000 1.066 166 I CA -0.660 60.364 61.300 -0.461 0.000 1.053 166 I CB 2.359 40.009 38.000 -0.583 0.000 1.241 166 I HN -0.105 nan 8.210 nan 0.000 0.421 167 I N 4.985 125.294 120.570 -0.435 0.000 2.619 167 I HA 0.332 4.504 4.170 0.004 0.000 0.292 167 I C -0.663 175.071 176.117 -0.638 0.000 1.100 167 I CA -0.749 60.228 61.300 -0.539 0.000 1.043 167 I CB 2.563 40.153 38.000 -0.683 0.000 1.239 167 I HN 0.454 nan 8.210 nan 0.000 0.420 168 K N 5.054 125.021 120.400 -0.722 0.000 2.334 168 K HA 0.394 4.716 4.320 0.004 0.000 0.265 168 K C -0.366 175.787 176.600 -0.745 0.000 1.039 168 K CA -0.368 55.410 56.287 -0.849 0.000 0.920 168 K CB 0.719 32.732 32.500 -0.813 0.000 1.160 168 K HN 0.454 nan 8.250 nan 0.000 0.451 169 F N 1.748 121.358 119.950 -0.567 0.000 2.416 169 F HA 0.210 4.739 4.527 0.004 0.000 0.296 169 F C 1.356 176.800 175.800 -0.593 0.000 1.099 169 F CA 0.543 58.125 58.000 -0.697 0.000 1.427 169 F CB 0.814 39.154 39.000 -1.100 0.000 1.079 169 F HN 0.659 nan 8.300 nan 0.000 0.536 170 G N -1.630 107.034 108.800 -0.227 0.000 2.649 170 G HA2 0.341 4.303 3.960 0.004 0.000 0.290 170 G HA3 0.341 4.303 3.960 0.004 0.000 0.290 170 G C -2.365 172.517 174.900 -0.029 0.000 1.426 170 G CA -0.829 44.230 45.100 -0.069 0.000 0.794 170 G HN -0.404 nan 8.290 nan 0.000 0.483 171 P HA 0.003 nan 4.420 nan 0.000 0.218 171 P C 0.786 178.264 177.300 0.297 0.000 1.148 171 P CA 1.321 64.494 63.100 0.121 0.000 0.822 171 P CB 0.311 32.079 31.700 0.113 0.000 0.784 172 K N -1.359 119.221 120.400 0.299 0.000 2.706 172 K HA 0.211 4.533 4.320 0.004 0.000 0.203 172 K C -0.231 176.623 176.600 0.424 0.000 1.102 172 K CA 0.007 56.535 56.287 0.403 0.000 1.058 172 K CB 0.910 33.557 32.500 0.245 0.000 0.779 172 K HN 0.063 nan 8.250 nan 0.000 0.483 173 Q N 0.374 120.404 119.800 0.383 0.000 2.397 173 Q HA 0.377 4.719 4.340 0.004 0.000 0.260 173 Q C -1.498 174.653 176.000 0.252 0.000 1.002 173 Q CA -0.239 55.759 55.803 0.325 0.000 0.716 173 Q CB 1.204 30.096 28.738 0.256 0.000 1.258 173 Q HN 0.109 nan 8.270 nan 0.000 0.477 174 Y N 0.234 120.704 120.300 0.284 0.000 2.562 174 Y HA 0.888 5.441 4.550 0.003 0.000 0.343 174 Y C -0.210 175.838 175.900 0.247 0.000 1.025 174 Y CA -1.303 56.947 58.100 0.251 0.000 1.082 174 Y CB 2.135 40.833 38.460 0.397 0.000 1.264 174 Y HN 0.541 nan 8.280 nan 0.000 0.478 175 A N 2.159 125.116 122.820 0.227 0.000 2.422 175 A HA 0.774 5.096 4.320 0.004 0.000 0.302 175 A C -1.974 175.582 177.584 -0.047 0.000 1.041 175 A CA -0.541 51.627 52.037 0.219 0.000 0.708 175 A CB 0.536 19.752 19.000 0.360 0.000 1.257 175 A HN 0.614 nan 8.150 nan 0.000 0.414 176 F N 1.376 121.317 119.950 -0.015 0.000 2.427 176 F HA 0.360 4.889 4.527 0.003 0.000 0.348 176 F C 1.277 176.985 175.800 -0.154 0.000 1.125 176 F CA -0.424 57.516 58.000 -0.100 0.000 0.989 176 F CB 2.497 41.432 39.000 -0.108 0.000 1.165 176 F HN 0.751 nan 8.300 nan 0.000 0.442 177 Q N 2.630 122.397 119.800 -0.055 0.000 2.230 177 Q HA -0.024 4.319 4.340 0.004 0.000 0.202 177 Q C 0.645 176.480 176.000 -0.275 0.000 0.963 177 Q CA 0.903 56.609 55.803 -0.162 0.000 0.866 177 Q CB -0.033 28.583 28.738 -0.204 0.000 0.931 177 Q HN 0.717 nan 8.270 nan 0.000 0.452 178 C N -0.120 119.058 119.300 -0.202 0.000 2.347 178 C HA 0.555 5.017 4.460 0.004 0.000 0.366 178 C C 0.122 174.853 174.990 -0.431 0.000 1.241 178 C CA -1.088 57.746 59.018 -0.307 0.000 2.360 178 C CB 0.344 27.921 27.740 -0.272 0.000 2.290 178 C HN 0.394 nan 8.230 nan 0.000 0.587 179 H N 1.589 120.396 119.070 -0.438 0.000 2.673 179 H HA 0.322 4.880 4.556 0.004 0.000 0.293 179 H C -0.155 174.834 175.328 -0.564 0.000 1.065 179 H CA -0.270 55.406 56.048 -0.620 0.000 1.236 179 H CB 1.255 30.140 29.762 -1.461 0.000 1.389 179 H HN 0.549 nan 8.280 nan 0.000 0.481 180 L N 2.278 123.333 121.223 -0.280 0.000 2.558 180 L HA -0.052 4.290 4.340 0.004 0.000 0.225 180 L C 2.288 179.015 176.870 -0.238 0.000 1.128 180 L CA 0.675 55.365 54.840 -0.251 0.000 0.868 180 L CB -0.061 41.818 42.059 -0.300 0.000 1.006 180 L HN 0.611 nan 8.230 nan 0.000 0.454 181 E N -0.869 119.208 120.200 -0.205 0.000 2.479 181 E HA -0.046 4.306 4.350 0.004 0.000 0.193 181 E C 0.367 177.029 176.600 0.104 0.000 1.049 181 E CA -0.192 56.143 56.400 -0.108 0.000 0.870 181 E CB -0.006 29.742 29.700 0.081 0.000 0.944 181 E HN 0.104 nan 8.360 nan 0.000 0.492 182 F N 2.934 122.831 119.950 -0.089 0.000 2.586 182 F HA 0.157 4.687 4.527 0.004 0.000 0.344 182 F C 1.390 176.926 175.800 -0.440 0.000 1.188 182 F CA 0.190 58.013 58.000 -0.296 0.000 1.359 182 F CB 0.629 39.389 39.000 -0.400 0.000 1.129 182 F HN -0.020 nan 8.300 nan 0.000 0.609 183 T N -0.881 113.428 114.554 -0.408 0.000 2.816 183 T HA 0.424 4.776 4.350 0.004 0.000 0.299 183 T C -2.490 171.935 174.700 -0.458 0.000 1.230 183 T CA -1.671 60.214 62.100 -0.359 0.000 1.007 183 T CB 2.122 70.931 68.868 -0.098 0.000 1.289 183 T HN 0.096 nan 8.240 nan 0.000 0.508 184 P HA -0.010 nan 4.420 nan 0.000 0.216 184 P C 1.066 178.301 177.300 -0.109 0.000 1.150 184 P CA 1.155 64.237 63.100 -0.029 0.000 0.837 184 P CB 0.074 31.838 31.700 0.106 0.000 0.786 185 E N -0.790 119.348 120.200 -0.104 0.000 2.152 185 E HA -0.071 4.282 4.350 0.004 0.000 0.192 185 E C 2.004 178.500 176.600 -0.173 0.000 0.983 185 E CA 0.773 57.110 56.400 -0.105 0.000 0.818 185 E CB -0.827 28.832 29.700 -0.067 0.000 0.758 185 E HN 0.201 nan 8.360 nan 0.000 0.467 186 L N -0.017 121.061 121.223 -0.242 0.000 2.093 186 L HA -0.126 4.217 4.340 0.004 0.000 0.208 186 L C 2.192 178.755 176.870 -0.511 0.000 1.085 186 L CA 0.807 55.450 54.840 -0.328 0.000 0.755 186 L CB -0.547 41.330 42.059 -0.304 0.000 0.904 186 L HN 0.093 nan 8.230 nan 0.000 0.435 187 V N 0.333 119.902 119.914 -0.575 0.000 2.427 187 V HA -0.219 3.904 4.120 0.004 0.000 0.248 187 V C 2.835 178.754 176.094 -0.293 0.000 1.051 187 V CA 1.513 63.480 62.300 -0.555 0.000 1.048 187 V CB -0.733 30.847 31.823 -0.404 0.000 0.666 187 V HN 0.442 nan 8.190 nan 0.000 0.456 188 A N 0.388 123.091 122.820 -0.195 0.000 1.892 188 A HA -0.244 4.078 4.320 0.004 0.000 0.218 188 A C 2.422 179.910 177.584 -0.159 0.000 1.188 188 A CA 2.504 54.468 52.037 -0.122 0.000 0.631 188 A CB -0.869 18.080 19.000 -0.086 0.000 0.822 188 A HN 0.594 nan 8.150 nan 0.000 0.447 189 A N -0.909 121.790 122.820 -0.201 0.000 1.969 189 A HA 0.075 4.397 4.320 0.004 0.000 0.218 189 A C 2.178 179.584 177.584 -0.296 0.000 1.169 189 A CA 1.366 53.293 52.037 -0.183 0.000 0.635 189 A CB -0.490 18.441 19.000 -0.117 0.000 0.810 189 A HN 0.468 nan 8.150 nan 0.000 0.445 190 L N -0.647 120.304 121.223 -0.453 0.000 2.056 190 L HA -0.136 4.206 4.340 0.004 0.000 0.207 190 L C 2.405 178.993 176.870 -0.469 0.000 1.078 190 L CA 1.162 55.554 54.840 -0.746 0.000 0.749 190 L CB -0.412 40.776 42.059 -1.453 0.000 0.901 190 L HN 0.358 nan 8.230 nan 0.000 0.433 191 I N -0.201 120.252 120.570 -0.195 0.000 2.264 191 I HA -0.324 3.848 4.170 0.004 0.000 0.248 191 I C 2.687 178.778 176.117 -0.044 0.000 1.111 191 I CA 1.264 62.588 61.300 0.041 0.000 1.382 191 I CB -0.439 37.601 38.000 0.067 0.000 1.060 191 I HN 0.220 nan 8.210 nan 0.000 0.418 192 A N -0.312 122.433 122.820 -0.124 0.000 1.969 192 A HA -0.242 4.080 4.320 0.004 0.000 0.218 192 A C 2.223 179.704 177.584 -0.171 0.000 1.169 192 A CA 1.542 53.507 52.037 -0.120 0.000 0.635 192 A CB -0.417 18.513 19.000 -0.117 0.000 0.810 192 A HN 0.379 nan 8.150 nan 0.000 0.445 193 Q N -0.128 119.488 119.800 -0.307 0.000 2.331 193 Q HA 0.037 4.379 4.340 0.004 0.000 0.203 193 Q C 0.358 176.224 176.000 -0.223 0.000 0.944 193 Q CA 0.602 56.149 55.803 -0.426 0.000 0.892 193 Q CB -0.012 28.104 28.738 -1.037 0.000 0.983 193 Q HN 0.533 nan 8.270 nan 0.000 0.482 194 E N 1.567 121.717 120.200 -0.082 0.000 2.217 194 E HA 0.031 4.383 4.350 0.004 0.000 0.279 194 E C -1.115 175.507 176.600 0.037 0.000 1.068 194 E CA -0.069 56.372 56.400 0.068 0.000 0.882 194 E CB 0.278 30.140 29.700 0.270 0.000 1.039 194 E HN 0.052 nan 8.360 nan 0.000 0.418 195 D N 5.169 125.587 120.400 0.031 0.000 2.346 195 D HA 0.022 4.664 4.640 0.004 0.000 0.260 195 D C -0.529 175.788 176.300 0.028 0.000 1.252 195 D CA 0.487 54.501 54.000 0.022 0.000 0.895 195 D CB 0.300 41.111 40.800 0.019 0.000 1.097 195 D HN 0.499 nan 8.370 nan 0.000 0.489 196 D N 1.918 122.330 120.400 0.021 0.000 3.187 196 D HA -0.196 4.447 4.640 0.004 0.000 0.244 196 D C 0.901 177.210 176.300 0.015 0.000 1.114 196 D CA 0.105 54.114 54.000 0.015 0.000 0.920 196 D CB -0.428 40.377 40.800 0.009 0.000 0.970 196 D HN 0.361 nan 8.370 nan 0.000 0.418 197 L N 0.329 121.566 121.223 0.023 0.000 2.341 197 L HA 0.006 4.348 4.340 0.004 0.000 0.214 197 L C 1.797 178.666 176.870 -0.001 0.000 1.115 197 L CA 1.258 56.105 54.840 0.011 0.000 0.820 197 L CB 0.117 42.199 42.059 0.038 0.000 0.944 197 L HN 0.134 nan 8.230 nan 0.000 0.452 198 D N -0.445 119.957 120.400 0.005 0.000 2.095 198 D HA -0.213 4.429 4.640 0.004 0.000 0.192 198 D C 2.005 178.301 176.300 -0.006 0.000 0.990 198 D CA 2.442 56.443 54.000 0.001 0.000 0.836 198 D CB -0.080 40.722 40.800 0.003 0.000 0.979 198 D HN 0.507 nan 8.370 nan 0.000 0.447 199 T N -0.552 113.998 114.554 -0.006 0.000 2.665 199 T HA -0.226 4.127 4.350 0.004 0.000 0.268 199 T C 1.963 176.652 174.700 -0.018 0.000 1.035 199 T CA 1.463 63.556 62.100 -0.011 0.000 1.151 199 T CB -0.692 68.170 68.868 -0.009 0.000 0.862 199 T HN 0.231 nan 8.240 nan 0.000 0.438 200 Q N 0.689 120.477 119.800 -0.021 0.000 2.234 200 Q HA -0.067 4.275 4.340 0.004 0.000 0.206 200 Q C 2.657 178.635 176.000 -0.037 0.000 0.980 200 Q CA 1.310 57.093 55.803 -0.033 0.000 0.869 200 Q CB -0.379 28.335 28.738 -0.040 0.000 0.912 200 Q HN 0.564 nan 8.270 nan 0.000 0.436 201 S N 0.506 116.189 115.700 -0.028 0.000 2.370 201 S HA -0.212 4.260 4.470 0.004 0.000 0.226 201 S C 1.699 176.284 174.600 -0.024 0.000 1.033 201 S CA 1.685 59.872 58.200 -0.022 0.000 1.011 201 S CB 0.113 63.306 63.200 -0.012 0.000 0.852 201 S HN 0.400 nan 8.310 nan 0.000 0.457 202 Q N -0.425 119.359 119.800 -0.027 0.000 2.287 202 Q HA 0.102 4.445 4.340 0.004 0.000 0.201 202 Q C 2.411 178.384 176.000 -0.044 0.000 0.946 202 Q CA 1.325 57.108 55.803 -0.032 0.000 0.868 202 Q CB -0.989 27.735 28.738 -0.025 0.000 0.967 202 Q HN 0.558 nan 8.270 nan 0.000 0.516 203 T N -0.777 113.753 114.554 -0.040 0.000 2.869 203 T HA -0.200 4.152 4.350 0.004 0.000 0.270 203 T C 0.431 175.093 174.700 -0.063 0.000 1.082 203 T CA 1.306 63.379 62.100 -0.045 0.000 1.123 203 T CB 0.023 68.869 68.868 -0.036 0.000 0.856 203 T HN 0.178 nan 8.240 nan 0.000 0.499 204 E N -0.874 119.283 120.200 -0.071 0.000 2.277 204 E HA 0.486 4.838 4.350 0.004 0.000 0.266 204 E C 0.898 177.407 176.600 -0.151 0.000 0.901 204 E CA -0.393 55.949 56.400 -0.097 0.000 0.782 204 E CB 1.841 31.497 29.700 -0.074 0.000 1.228 204 E HN 0.065 nan 8.360 nan 0.000 0.424 205 T N 1.920 116.318 114.554 -0.260 0.000 2.777 205 T HA -0.104 4.249 4.350 0.004 0.000 0.266 205 T C 0.424 174.762 174.700 -0.603 0.000 1.040 205 T CA 1.240 63.022 62.100 -0.531 0.000 1.141 205 T CB -0.158 68.179 68.868 -0.884 0.000 0.868 205 T HN 0.415 nan 8.240 nan 0.000 0.444 206 Y N 0.703 120.907 120.300 -0.161 0.000 2.716 206 Y HA 0.512 5.064 4.550 0.004 0.000 0.260 206 Y C -0.293 175.585 175.900 -0.037 0.000 1.141 206 Y CA -1.379 56.550 58.100 -0.285 0.000 1.168 206 Y CB 0.374 38.522 38.460 -0.520 0.000 1.189 206 Y HN -0.081 nan 8.280 nan 0.000 0.549 207 V N 1.262 121.244 119.914 0.114 0.000 2.384 207 V HA 0.341 4.464 4.120 0.004 0.000 0.287 207 V C -0.033 176.105 176.094 0.073 0.000 1.020 207 V CA -0.985 61.349 62.300 0.056 0.000 0.850 207 V CB 1.599 33.395 31.823 -0.045 0.000 0.987 207 V HN 0.234 nan 8.190 nan 0.000 0.436 208 Q N 1.542 121.371 119.800 0.048 0.000 2.222 208 Q HA 0.497 4.840 4.340 0.004 0.000 0.211 208 Q C 0.414 176.407 176.000 -0.012 0.000 1.013 208 Q CA -0.535 55.275 55.803 0.011 0.000 0.993 208 Q CB 1.209 29.917 28.738 -0.050 0.000 1.151 208 Q HN 0.877 nan 8.270 nan 0.000 0.544 209 T N -2.814 111.742 114.554 0.004 0.000 2.922 209 T HA 0.449 4.801 4.350 0.004 0.000 0.285 209 T C 0.979 175.699 174.700 0.033 0.000 1.005 209 T CA -0.187 61.921 62.100 0.014 0.000 1.061 209 T CB 1.332 70.210 68.868 0.018 0.000 1.007 209 T HN 0.637 nan 8.240 nan 0.000 0.502 210 A N 1.174 124.020 122.820 0.043 0.000 1.971 210 A HA -0.199 4.124 4.320 0.004 0.000 0.222 210 A C 2.234 179.858 177.584 0.067 0.000 1.182 210 A CA 2.387 54.463 52.037 0.065 0.000 0.649 210 A CB -1.213 17.819 19.000 0.054 0.000 0.818 210 A HN 1.055 nan 8.150 nan 0.000 0.458 211 E N -0.541 119.690 120.200 0.052 0.000 2.072 211 E HA -0.174 4.178 4.350 0.004 0.000 0.190 211 E C 1.940 178.580 176.600 0.068 0.000 0.982 211 E CA 1.253 57.685 56.400 0.053 0.000 0.803 211 E CB -0.163 29.559 29.700 0.037 0.000 0.755 211 E HN 0.725 nan 8.360 nan 0.000 0.453 212 E N -0.272 119.964 120.200 0.060 0.000 2.077 212 E HA -0.178 4.174 4.350 0.004 0.000 0.193 212 E C 2.058 178.721 176.600 0.106 0.000 0.989 212 E CA 1.521 57.961 56.400 0.068 0.000 0.800 212 E CB 0.008 29.726 29.700 0.030 0.000 0.746 212 E HN 0.382 nan 8.360 nan 0.000 0.452 213 M N -0.278 119.384 119.600 0.104 0.000 2.236 213 M HA -0.134 4.348 4.480 0.004 0.000 0.266 213 M C 2.349 178.810 176.300 0.268 0.000 1.070 213 M CA 1.072 56.477 55.300 0.173 0.000 1.137 213 M CB -0.009 32.701 32.600 0.184 0.000 1.378 213 M HN -0.014 nan 8.290 nan 0.000 0.426 214 Q N 0.522 120.435 119.800 0.189 0.000 2.167 214 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 214 Q C 1.823 177.934 176.000 0.185 0.000 0.970 214 Q CA 2.065 57.974 55.803 0.177 0.000 0.855 214 Q CB -0.156 28.645 28.738 0.104 0.000 0.911 214 Q HN 0.582 nan 8.270 nan 0.000 0.438 215 T N -2.595 112.049 114.554 0.149 0.000 3.065 215 T HA 0.105 4.457 4.350 0.004 0.000 0.252 215 T C 0.457 175.198 174.700 0.069 0.000 1.099 215 T CA -0.431 61.725 62.100 0.094 0.000 1.063 215 T CB -0.305 68.596 68.868 0.054 0.000 0.948 215 T HN 0.191 nan 8.240 nan 0.000 0.506 216 F N 3.061 122.973 119.950 -0.064 0.000 2.496 216 F HA 0.362 4.892 4.527 0.003 0.000 0.344 216 F C 0.292 175.900 175.800 -0.321 0.000 1.155 216 F CA -0.684 57.171 58.000 -0.241 0.000 1.302 216 F CB 0.550 39.313 39.000 -0.395 0.000 1.159 216 F HN -0.022 nan 8.300 nan 0.000 0.595 217 D N 3.917 123.671 120.400 -1.076 0.000 2.329 217 D HA 0.093 4.736 4.640 0.004 0.000 0.232 217 D C -0.366 175.699 176.300 -0.393 0.000 1.088 217 D CA -0.146 53.523 54.000 -0.551 0.000 0.835 217 D CB 0.369 40.900 40.800 -0.450 0.000 1.078 217 D HN 0.497 nan 8.370 nan 0.000 0.495 218 Y N 1.388 121.769 120.300 0.134 0.000 2.461 218 Y HA 0.012 4.564 4.550 0.004 0.000 0.277 218 Y C 2.317 178.267 175.900 0.083 0.000 1.182 218 Y CA 0.013 58.247 58.100 0.223 0.000 1.276 218 Y CB 0.219 38.816 38.460 0.228 0.000 1.087 218 Y HN 0.358 nan 8.280 nan 0.000 0.519 219 S N -1.839 113.937 115.700 0.127 0.000 2.447 219 S HA -0.142 4.330 4.470 0.004 0.000 0.233 219 S C 1.971 176.575 174.600 0.005 0.000 1.006 219 S CA 1.207 59.446 58.200 0.064 0.000 0.957 219 S CB -0.250 62.974 63.200 0.041 0.000 0.773 219 S HN 0.298 nan 8.310 nan 0.000 0.507 220 S N 2.645 118.346 115.700 0.001 0.000 2.388 220 S HA 0.047 4.519 4.470 0.004 0.000 0.223 220 S C 2.053 176.595 174.600 -0.098 0.000 1.034 220 S CA 1.265 59.439 58.200 -0.043 0.000 0.963 220 S CB -0.437 62.744 63.200 -0.031 0.000 0.827 220 S HN 0.716 nan 8.310 nan 0.000 0.481 221 M N 2.293 121.869 119.600 -0.041 0.000 2.080 221 M HA -0.131 4.351 4.480 0.004 0.000 0.260 221 M C 1.557 177.702 176.300 -0.258 0.000 1.068 221 M CA 1.748 56.974 55.300 -0.123 0.000 1.109 221 M CB -1.191 31.400 32.600 -0.014 0.000 1.342 221 M HN 0.169 nan 8.290 nan 0.000 0.405 222 N N 0.093 118.650 118.700 -0.239 0.000 2.094 222 N HA -0.238 4.504 4.740 0.004 0.000 0.191 222 N C 1.982 176.969 175.510 -0.872 0.000 1.023 222 N CA 1.589 54.308 53.050 -0.553 0.000 0.857 222 N CB -0.263 37.991 38.487 -0.389 0.000 1.013 222 N HN 0.405 nan 8.380 nan 0.000 0.426 223 Q N 1.119 120.651 119.800 -0.447 0.000 2.137 223 Q HA 0.102 4.444 4.340 0.004 0.000 0.198 223 Q C 1.931 177.803 176.000 -0.214 0.000 0.960 223 Q CA 1.367 57.022 55.803 -0.246 0.000 0.847 223 Q CB -0.325 28.384 28.738 -0.048 0.000 0.915 223 Q HN 0.343 nan 8.270 nan 0.000 0.448 224 A N 0.501 123.129 122.820 -0.320 0.000 1.883 224 A HA -0.172 4.150 4.320 0.004 0.000 0.217 224 A C 2.007 179.401 177.584 -0.316 0.000 1.186 224 A CA 1.595 53.347 52.037 -0.474 0.000 0.624 224 A CB -1.043 17.453 19.000 -0.840 0.000 0.822 224 A HN 0.455 nan 8.150 nan 0.000 0.444 225 L N -1.078 119.929 121.223 -0.360 0.000 1.990 225 L HA -0.222 4.120 4.340 0.004 0.000 0.213 225 L C 2.389 179.174 176.870 -0.140 0.000 1.072 225 L CA 2.104 56.771 54.840 -0.289 0.000 0.755 225 L CB -1.101 40.617 42.059 -0.569 0.000 0.889 225 L HN 0.508 nan 8.230 nan 0.000 0.432 226 Y N 0.052 120.280 120.300 -0.120 0.000 2.151 226 Y HA -0.268 4.284 4.550 0.003 0.000 0.284 226 Y C 3.009 178.887 175.900 -0.037 0.000 1.166 226 Y CA 1.281 59.338 58.100 -0.072 0.000 1.163 226 Y CB -1.749 36.785 38.460 0.124 0.000 0.974 226 Y HN 0.493 nan 8.280 nan 0.000 0.511 227 S N -0.409 115.406 115.700 0.192 0.000 2.368 227 S HA -0.241 4.232 4.470 0.004 0.000 0.224 227 S C 1.997 176.701 174.600 0.173 0.000 1.029 227 S CA 1.031 59.343 58.200 0.186 0.000 0.988 227 S CB -1.421 61.896 63.200 0.196 0.000 0.838 227 S HN 0.393 nan 8.310 nan 0.000 0.462 228 F N 2.782 122.803 119.950 0.118 0.000 2.069 228 F HA -0.003 4.527 4.527 0.004 0.000 0.298 228 F C 1.929 177.599 175.800 -0.217 0.000 1.113 228 F CA 1.432 59.455 58.000 0.038 0.000 1.214 228 F CB -0.486 38.616 39.000 0.171 0.000 0.978 228 F HN 0.133 nan 8.300 nan 0.000 0.474 229 L N -0.013 120.919 121.223 -0.485 0.000 2.046 229 L HA -0.211 4.131 4.340 0.004 0.000 0.208 229 L C 2.270 178.763 176.870 -0.627 0.000 1.077 229 L CA 1.375 55.644 54.840 -0.952 0.000 0.747 229 L CB -0.946 40.019 42.059 -1.824 0.000 0.896 229 L HN 0.111 nan 8.230 nan 0.000 0.432 230 D N 0.213 120.483 120.400 -0.217 0.000 2.123 230 D HA -0.172 4.471 4.640 0.004 0.000 0.196 230 D C 2.395 178.643 176.300 -0.088 0.000 0.992 230 D CA 1.316 55.376 54.000 0.101 0.000 0.833 230 D CB -0.044 40.877 40.800 0.202 0.000 0.954 230 D HN 0.298 nan 8.370 nan 0.000 0.455 231 R N -0.079 120.281 120.500 -0.233 0.000 2.090 231 R HA -0.032 4.310 4.340 0.004 0.000 0.228 231 R C 2.326 178.165 176.300 -0.769 0.000 1.110 231 R CA 0.239 56.163 56.100 -0.292 0.000 0.973 231 R CB -0.335 29.900 30.300 -0.109 0.000 0.869 231 R HN 0.109 nan 8.270 nan 0.000 0.440 232 L N 1.067 121.590 121.223 -1.168 0.000 2.131 232 L HA -0.131 4.211 4.340 0.004 0.000 0.210 232 L C 1.887 178.291 176.870 -0.776 0.000 1.092 232 L CA 2.121 56.049 54.840 -1.520 0.000 0.759 232 L CB -0.295 40.909 42.059 -1.425 0.000 0.903 232 L HN 0.237 nan 8.230 nan 0.000 0.435 233 T N -4.284 110.012 114.554 -0.431 0.000 3.054 233 T HA 0.132 4.484 4.350 0.004 0.000 0.255 233 T C 0.813 175.484 174.700 -0.048 0.000 1.035 233 T CA -0.229 61.783 62.100 -0.146 0.000 0.941 233 T CB -0.197 68.699 68.868 0.047 0.000 1.026 233 T HN 0.497 nan 8.240 nan 0.000 0.533 234 E N 0.000 120.152 120.200 -0.080 0.000 2.725 234 E HA 0.000 4.352 4.350 0.004 0.000 0.291 234 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 234 E CB 0.000 29.703 29.700 0.005 0.000 0.812 234 E HN 0.000 nan 8.360 nan 0.000 0.440