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 2wjm_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VRGGTLIGGD LFDFWVGPYF VGFFGVSAIF FIFLGVSLIG DATA SEQUENCE YAASQGPTWD PFAISINPPD LKYGLGAAPL LEGGFWQAIT VCALGAFISW DATA SEQUENCE MLREVEISRK LGIGWHVPLA FCVPIFMFCV LQVFRPLLLG SWGHAFPYGI DATA SEQUENCE LSHLDWVNNF GYQYLNWHYN PGHMSSVSFL FVNAMALGLH GGLILSVANP DATA SEQUENCE GDGDKVKTAE HENQYFRDVV GYSIGALSIH RLGLFLASNI FLTGAFGTIA DATA SEQUENCE SGPFWTRGWP EWWGWWLDIP FWS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.519 177.584 -0.108 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 2 L N 1.627 122.774 121.223 -0.127 0.000 2.322 2 L HA 0.592 4.930 4.340 -0.003 0.000 0.279 2 L C 0.182 176.926 176.870 -0.211 0.000 1.036 2 L CA -0.337 54.395 54.840 -0.180 0.000 0.807 2 L CB 1.280 43.233 42.059 -0.177 0.000 1.226 2 L HN 0.374 nan 8.230 nan 0.000 0.433 3 L N 1.385 122.423 121.223 -0.308 0.000 2.482 3 L HA 0.057 4.395 4.340 -0.003 0.000 0.273 3 L C 1.661 178.280 176.870 -0.417 0.000 1.228 3 L CA 0.193 54.769 54.840 -0.440 0.000 0.827 3 L CB 0.401 41.983 42.059 -0.795 0.000 1.099 3 L HN 0.922 nan 8.230 nan 0.000 0.494 4 S N 1.330 116.836 115.700 -0.323 0.000 2.420 4 S HA -0.233 4.235 4.470 -0.003 0.000 0.237 4 S C 1.066 175.643 174.600 -0.039 0.000 1.023 4 S CA 1.538 59.663 58.200 -0.124 0.000 0.991 4 S CB -0.563 62.638 63.200 0.001 0.000 0.792 4 S HN 0.668 nan 8.310 nan 0.000 0.488 5 F N 0.346 120.314 119.950 0.030 0.000 2.654 5 F HA 0.601 5.127 4.527 -0.003 0.000 0.303 5 F C 1.530 177.414 175.800 0.141 0.000 1.099 5 F CA -0.847 57.197 58.000 0.072 0.000 1.270 5 F CB -0.261 38.803 39.000 0.107 0.000 1.024 5 F HN 0.221 nan 8.300 nan 0.000 0.548 6 E N 1.393 121.552 120.200 -0.068 0.000 2.122 6 E HA -0.102 4.246 4.350 -0.003 0.000 0.190 6 E C 2.301 178.932 176.600 0.052 0.000 0.977 6 E CA 0.412 56.816 56.400 0.007 0.000 0.820 6 E CB 0.015 29.569 29.700 -0.243 0.000 0.770 6 E HN 0.440 nan 8.360 nan 0.000 0.462 7 R N 1.462 121.938 120.500 -0.041 0.000 2.096 7 R HA -0.204 4.134 4.340 -0.003 0.000 0.240 7 R C 2.440 178.702 176.300 -0.063 0.000 1.139 7 R CA 2.450 58.503 56.100 -0.078 0.000 0.952 7 R CB -0.269 29.988 30.300 -0.072 0.000 0.854 7 R HN 0.120 nan 8.270 nan 0.000 0.436 8 K N -1.052 119.294 120.400 -0.090 0.000 2.211 8 K HA -0.202 4.117 4.320 -0.003 0.000 0.204 8 K C 1.145 177.613 176.600 -0.220 0.000 1.047 8 K CA 1.706 57.877 56.287 -0.194 0.000 0.935 8 K CB -0.292 32.021 32.500 -0.311 0.000 0.728 8 K HN 0.348 nan 8.250 nan 0.000 0.452 9 Y N 1.113 121.417 120.300 0.007 0.000 2.523 9 Y HA 0.179 4.728 4.550 -0.002 0.000 0.279 9 Y C 0.914 176.828 175.900 0.023 0.000 1.139 9 Y CA -0.136 57.980 58.100 0.027 0.000 1.296 9 Y CB 0.296 38.784 38.460 0.047 0.000 1.045 9 Y HN -0.133 nan 8.280 nan 0.000 0.538 10 R N 1.903 122.436 120.500 0.056 0.000 4.792 10 R HA 0.147 4.485 4.340 -0.003 0.000 0.205 10 R C -0.278 176.123 176.300 0.168 0.000 1.875 10 R CA -0.128 55.922 56.100 -0.084 0.000 1.588 10 R CB -0.621 29.378 30.300 -0.501 0.000 1.401 10 R HN 0.099 nan 8.270 nan 0.000 0.834 11 V N -1.550 118.522 119.914 0.263 0.000 2.973 11 V HA 0.464 4.582 4.120 -0.003 0.000 0.314 11 V C 0.557 176.824 176.094 0.289 0.000 1.066 11 V CA -1.300 61.136 62.300 0.227 0.000 1.021 11 V CB 1.387 33.295 31.823 0.142 0.000 1.076 11 V HN 0.454 nan 8.190 nan 0.000 0.462 12 R N 1.396 122.022 120.500 0.210 0.000 2.641 12 R HA 0.738 5.077 4.340 -0.003 0.000 0.269 12 R C 0.272 176.641 176.300 0.116 0.000 1.074 12 R CA 0.303 56.506 56.100 0.171 0.000 1.133 12 R CB 0.383 30.766 30.300 0.139 0.000 1.029 12 R HN 2.065 nan 8.270 nan 0.000 0.488 13 G N -1.088 107.763 108.800 0.085 0.000 2.392 13 G HA2 0.335 4.293 3.960 -0.003 0.000 0.677 13 G HA3 0.335 4.293 3.960 -0.003 0.000 0.677 13 G C 0.324 175.235 174.900 0.019 0.000 1.334 13 G CA -0.183 44.952 45.100 0.058 0.000 0.961 13 G HN 1.452 nan 8.290 nan 0.000 0.616 14 G N -1.678 107.138 108.800 0.027 0.000 2.175 14 G HA2 0.167 4.125 3.960 -0.003 0.000 0.244 14 G HA3 0.167 4.125 3.960 -0.003 0.000 0.244 14 G C 0.991 175.889 174.900 -0.004 0.000 0.982 14 G CA 1.329 46.429 45.100 0.001 0.000 0.641 14 G HN 2.723 nan 8.290 nan 0.000 0.527 15 T N -0.747 113.835 114.554 0.045 0.000 2.918 15 T HA 0.583 4.931 4.350 -0.003 0.000 0.302 15 T C 1.510 176.260 174.700 0.084 0.000 1.045 15 T CA 0.021 62.179 62.100 0.097 0.000 1.114 15 T CB 1.546 70.492 68.868 0.130 0.000 0.965 15 T HN 0.093 nan 8.240 nan 0.000 0.540 16 L N 1.713 123.016 121.223 0.134 0.000 2.162 16 L HA 0.410 4.749 4.340 -0.003 0.000 0.205 16 L C 1.001 177.929 176.870 0.096 0.000 1.086 16 L CA 1.060 55.976 54.840 0.127 0.000 0.778 16 L CB -0.821 41.355 42.059 0.195 0.000 0.928 16 L HN 0.838 nan 8.230 nan 0.000 0.446 17 I N -5.912 114.697 120.570 0.066 0.000 3.006 17 I HA 0.676 4.845 4.170 -0.003 0.000 0.306 17 I C 0.635 176.695 176.117 -0.095 0.000 1.250 17 I CA -0.224 61.014 61.300 -0.104 0.000 0.996 17 I CB 1.810 39.612 38.000 -0.331 0.000 1.261 17 I HN 0.126 nan 8.210 nan 0.000 0.442 18 G N 1.954 110.701 108.800 -0.088 0.000 2.284 18 G HA2 0.117 4.075 3.960 -0.003 0.000 0.216 18 G HA3 0.117 4.075 3.960 -0.003 0.000 0.216 18 G C 0.970 175.864 174.900 -0.009 0.000 1.009 18 G CA 0.316 45.427 45.100 0.017 0.000 0.625 18 G HN 2.426 nan 8.290 nan 0.000 0.501 19 G N 0.615 109.421 108.800 0.011 0.000 2.550 19 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.277 19 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.277 19 G C 0.437 175.349 174.900 0.020 0.000 1.190 19 G CA 1.023 46.128 45.100 0.009 0.000 0.971 19 G HN 0.893 nan 8.290 nan 0.000 0.559 20 D N 0.266 120.667 120.400 0.001 0.000 2.348 20 D HA 0.092 4.731 4.640 -0.003 0.000 0.216 20 D C 2.393 178.683 176.300 -0.016 0.000 0.970 20 D CA 0.835 54.847 54.000 0.021 0.000 0.889 20 D CB -0.009 40.801 40.800 0.017 0.000 0.912 20 D HN 0.333 nan 8.370 nan 0.000 0.524 21 L N -0.579 120.553 121.223 -0.153 0.000 2.046 21 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 21 L C 0.992 177.609 176.870 -0.422 0.000 1.077 21 L CA 1.722 56.322 54.840 -0.400 0.000 0.747 21 L CB -0.238 41.401 42.059 -0.699 0.000 0.896 21 L HN -0.097 nan 8.230 nan 0.000 0.432 22 F N -1.590 118.387 119.950 0.045 0.000 2.654 22 F HA 0.292 4.817 4.527 -0.002 0.000 0.303 22 F C 0.467 175.986 175.800 -0.468 0.000 1.099 22 F CA -1.050 56.843 58.000 -0.179 0.000 1.270 22 F CB -0.328 38.513 39.000 -0.265 0.000 1.024 22 F HN -0.019 nan 8.300 nan 0.000 0.548 23 D N 2.115 122.526 120.400 0.017 0.000 2.558 23 D HA 0.247 4.886 4.640 -0.003 0.000 0.221 23 D C -0.522 175.843 176.300 0.108 0.000 1.143 23 D CA 0.174 54.197 54.000 0.039 0.000 1.010 23 D CB -0.439 40.451 40.800 0.149 0.000 1.068 23 D HN 0.150 nan 8.370 nan 0.000 0.511 24 F N -0.535 119.290 119.950 -0.208 0.000 2.779 24 F HA 0.637 5.164 4.527 -0.001 0.000 0.316 24 F C -1.496 174.160 175.800 -0.240 0.000 1.164 24 F CA -1.530 56.426 58.000 -0.074 0.000 0.924 24 F CB 0.964 40.007 39.000 0.072 0.000 1.348 24 F HN -0.120 nan 8.300 nan 0.000 0.467 25 W N 1.156 122.692 121.300 0.393 0.000 2.689 25 W HA 0.698 5.356 4.660 -0.003 0.000 0.340 25 W C -1.444 175.274 176.519 0.332 0.000 1.060 25 W CA -1.203 56.301 57.345 0.265 0.000 1.218 25 W CB 2.227 31.826 29.460 0.232 0.000 1.410 25 W HN 0.324 nan 8.180 nan 0.000 0.528 26 V N 2.893 123.079 119.914 0.454 0.000 2.326 26 V HA 0.476 4.594 4.120 -0.003 0.000 0.281 26 V C 0.810 177.113 176.094 0.349 0.000 1.015 26 V CA 0.353 62.874 62.300 0.369 0.000 0.823 26 V CB 0.469 32.471 31.823 0.299 0.000 1.009 26 V HN 0.963 nan 8.190 nan 0.000 0.436 27 G N 7.683 116.632 108.800 0.248 0.000 2.622 27 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.307 27 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.307 27 G C -0.764 174.203 174.900 0.112 0.000 1.226 27 G CA 0.544 45.729 45.100 0.143 0.000 0.997 27 G HN 0.598 nan 8.290 nan 0.000 0.551 28 P HA 0.132 nan 4.420 nan 0.000 0.231 28 P C 0.156 177.501 177.300 0.075 0.000 1.168 28 P CA 0.829 63.870 63.100 -0.098 0.000 0.779 28 P CB 0.070 31.591 31.700 -0.297 0.000 0.844 29 Y N 0.305 120.767 120.300 0.270 0.000 2.402 29 Y HA 0.243 4.791 4.550 -0.003 0.000 0.333 29 Y C 1.020 177.080 175.900 0.265 0.000 1.076 29 Y CA -0.947 57.291 58.100 0.231 0.000 1.299 29 Y CB -0.336 38.196 38.460 0.121 0.000 1.197 29 Y HN -0.147 nan 8.280 nan 0.000 0.517 30 F N 3.405 123.440 119.950 0.143 0.000 2.459 30 F HA 0.307 4.832 4.527 -0.004 0.000 0.346 30 F C 0.284 175.899 175.800 -0.307 0.000 1.128 30 F CA -0.368 57.397 58.000 -0.393 0.000 1.268 30 F CB 0.570 39.306 39.000 -0.440 0.000 1.161 30 F HN 0.337 nan 8.300 nan 0.000 0.583 31 V N 3.786 122.817 119.914 -1.471 0.000 2.943 31 V HA 0.505 4.623 4.120 -0.003 0.000 0.211 31 V C 1.127 176.417 176.094 -1.339 0.000 1.187 31 V CA 0.498 62.092 62.300 -1.177 0.000 1.278 31 V CB -1.132 29.973 31.823 -1.197 0.000 1.008 31 V HN 1.281 nan 8.190 nan 0.000 0.509 32 G N -0.635 107.347 108.800 -1.364 0.000 2.846 32 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.660 32 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.660 32 G C 0.024 174.688 174.900 -0.392 0.000 1.464 32 G CA 0.329 45.066 45.100 -0.605 0.000 0.891 32 G HN 0.587 nan 8.290 nan 0.000 0.552 33 F N 0.211 119.941 119.950 -0.367 0.000 2.161 33 F HA 0.102 4.627 4.527 -0.003 0.000 0.300 33 F C 2.305 177.679 175.800 -0.710 0.000 1.089 33 F CA 2.536 60.125 58.000 -0.685 0.000 1.282 33 F CB -0.173 38.428 39.000 -0.666 0.000 1.010 33 F HN 0.313 nan 8.300 nan 0.000 0.485 34 F N 0.147 120.030 119.950 -0.113 0.000 2.710 34 F HA 0.188 4.714 4.527 -0.003 0.000 0.298 34 F C 2.483 178.168 175.800 -0.193 0.000 1.137 34 F CA 0.703 58.634 58.000 -0.116 0.000 1.444 34 F CB -1.236 37.791 39.000 0.046 0.000 1.111 34 F HN 0.020 nan 8.300 nan 0.000 0.580 35 G N 0.158 108.846 108.800 -0.187 0.000 2.404 35 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.215 35 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.215 35 G C 1.806 176.532 174.900 -0.290 0.000 1.174 35 G CA 1.049 46.002 45.100 -0.245 0.000 0.780 35 G HN 0.204 nan 8.290 nan 0.000 0.537 36 V N 2.013 121.614 119.914 -0.522 0.000 2.295 36 V HA -0.216 3.902 4.120 -0.003 0.000 0.246 36 V C 3.298 179.132 176.094 -0.434 0.000 1.049 36 V CA 2.452 64.411 62.300 -0.568 0.000 1.024 36 V CB -0.667 30.569 31.823 -0.978 0.000 0.648 36 V HN 0.612 nan 8.190 nan 0.000 0.447 37 S N 0.998 116.389 115.700 -0.515 0.000 2.383 37 S HA -0.115 4.354 4.470 -0.003 0.000 0.227 37 S C 2.107 176.788 174.600 0.134 0.000 1.026 37 S CA 1.269 59.308 58.200 -0.268 0.000 0.981 37 S CB -0.509 62.533 63.200 -0.263 0.000 0.818 37 S HN 0.567 nan 8.310 nan 0.000 0.472 38 A N 2.499 125.412 122.820 0.156 0.000 1.883 38 A HA 0.025 4.343 4.320 -0.003 0.000 0.217 38 A C 2.243 179.935 177.584 0.181 0.000 1.186 38 A CA 1.638 53.838 52.037 0.271 0.000 0.624 38 A CB -0.802 18.406 19.000 0.346 0.000 0.822 38 A HN 0.509 nan 8.150 nan 0.000 0.444 39 I N -1.237 119.376 120.570 0.072 0.000 2.226 39 I HA -0.196 3.972 4.170 -0.003 0.000 0.245 39 I C 2.307 178.454 176.117 0.049 0.000 1.100 39 I CA 1.152 62.469 61.300 0.029 0.000 1.374 39 I CB -1.573 36.398 38.000 -0.049 0.000 1.057 39 I HN 0.466 nan 8.210 nan 0.000 0.413 40 F N 1.782 121.646 119.950 -0.144 0.000 2.046 40 F HA -0.293 4.232 4.527 -0.003 0.000 0.297 40 F C 2.388 178.118 175.800 -0.116 0.000 1.123 40 F CA 1.822 59.696 58.000 -0.209 0.000 1.199 40 F CB -0.750 37.986 39.000 -0.440 0.000 0.972 40 F HN -0.069 nan 8.300 nan 0.000 0.474 41 F N 0.491 120.380 119.950 -0.102 0.000 2.186 41 F HA -0.131 4.394 4.527 -0.003 0.000 0.299 41 F C 2.303 177.954 175.800 -0.247 0.000 1.090 41 F CA 1.360 59.217 58.000 -0.238 0.000 1.307 41 F CB -0.895 38.048 39.000 -0.094 0.000 1.019 41 F HN -0.001 nan 8.300 nan 0.000 0.489 42 I N -1.230 119.357 120.570 0.029 0.000 2.142 42 I HA -0.329 3.839 4.170 -0.003 0.000 0.240 42 I C 2.406 178.477 176.117 -0.077 0.000 1.078 42 I CA 1.366 62.634 61.300 -0.054 0.000 1.343 42 I CB -0.589 37.395 38.000 -0.028 0.000 1.046 42 I HN 0.050 nan 8.210 nan 0.000 0.405 43 F N 1.181 121.021 119.950 -0.183 0.000 2.091 43 F HA -0.292 4.234 4.527 -0.002 0.000 0.299 43 F C 2.210 177.868 175.800 -0.237 0.000 1.103 43 F CA 1.638 59.521 58.000 -0.195 0.000 1.228 43 F CB -0.292 38.594 39.000 -0.190 0.000 0.984 43 F HN -0.051 nan 8.300 nan 0.000 0.477 44 L N 0.749 121.776 121.223 -0.327 0.000 2.017 44 L HA 0.001 4.340 4.340 -0.003 0.000 0.208 44 L C 2.574 179.239 176.870 -0.341 0.000 1.073 44 L CA 2.217 56.811 54.840 -0.409 0.000 0.745 44 L CB -1.838 39.934 42.059 -0.478 0.000 0.894 44 L HN 0.273 nan 8.230 nan 0.000 0.432 45 G N -1.517 107.117 108.800 -0.277 0.000 2.418 45 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.217 45 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.217 45 G C 1.586 176.323 174.900 -0.271 0.000 1.158 45 G CA 0.992 45.935 45.100 -0.263 0.000 0.771 45 G HN 0.323 nan 8.290 nan 0.000 0.545 46 V N 0.984 120.731 119.914 -0.280 0.000 2.453 46 V HA -0.124 3.995 4.120 -0.003 0.000 0.247 46 V C 3.066 178.985 176.094 -0.292 0.000 1.048 46 V CA 2.024 64.172 62.300 -0.253 0.000 1.049 46 V CB -0.173 31.527 31.823 -0.205 0.000 0.672 46 V HN 0.341 nan 8.190 nan 0.000 0.457 47 S N 0.141 115.584 115.700 -0.428 0.000 2.383 47 S HA -0.067 4.402 4.470 -0.003 0.000 0.227 47 S C 1.887 176.315 174.600 -0.287 0.000 1.026 47 S CA 1.298 59.246 58.200 -0.420 0.000 0.981 47 S CB -0.262 62.548 63.200 -0.650 0.000 0.818 47 S HN 0.461 nan 8.310 nan 0.000 0.472 48 L N 0.839 121.905 121.223 -0.262 0.000 2.093 48 L HA -0.028 4.311 4.340 -0.003 0.000 0.208 48 L C 2.149 178.825 176.870 -0.324 0.000 1.085 48 L CA 0.951 55.659 54.840 -0.219 0.000 0.755 48 L CB -0.523 41.475 42.059 -0.102 0.000 0.904 48 L HN 0.283 nan 8.230 nan 0.000 0.435 49 I N -0.163 120.255 120.570 -0.253 0.000 2.163 49 I HA -0.240 3.928 4.170 -0.003 0.000 0.243 49 I C 2.630 178.618 176.117 -0.215 0.000 1.085 49 I CA 1.514 62.681 61.300 -0.222 0.000 1.347 49 I CB -0.883 37.021 38.000 -0.161 0.000 1.044 49 I HN 0.284 nan 8.210 nan 0.000 0.408 50 G N -0.313 108.389 108.800 -0.163 0.000 2.459 50 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.217 50 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.217 50 G C 1.847 176.680 174.900 -0.113 0.000 1.183 50 G CA 1.525 46.590 45.100 -0.059 0.000 0.776 50 G HN 0.484 nan 8.290 nan 0.000 0.552 51 Y N 0.076 120.246 120.300 -0.215 0.000 2.128 51 Y HA 0.132 4.680 4.550 -0.003 0.000 0.284 51 Y C 3.217 178.837 175.900 -0.468 0.000 1.154 51 Y CA 2.033 59.979 58.100 -0.256 0.000 1.149 51 Y CB -1.247 37.084 38.460 -0.215 0.000 0.976 51 Y HN 0.521 nan 8.280 nan 0.000 0.505 52 A N 0.529 122.840 122.820 -0.849 0.000 1.908 52 A HA 0.066 4.384 4.320 -0.003 0.000 0.218 52 A C 2.679 179.985 177.584 -0.464 0.000 1.181 52 A CA 2.422 53.902 52.037 -0.928 0.000 0.627 52 A CB -1.308 17.099 19.000 -0.990 0.000 0.818 52 A HN 1.433 nan 8.150 nan 0.000 0.445 53 A N 0.195 122.762 122.820 -0.422 0.000 1.969 53 A HA -0.056 4.263 4.320 -0.003 0.000 0.218 53 A C 2.429 179.537 177.584 -0.793 0.000 1.169 53 A CA 2.138 53.867 52.037 -0.514 0.000 0.635 53 A CB -0.839 17.882 19.000 -0.465 0.000 0.810 53 A HN 1.029 nan 8.150 nan 0.000 0.445 54 S N -0.776 114.566 115.700 -0.596 0.000 2.481 54 S HA -0.095 4.374 4.470 -0.003 0.000 0.231 54 S C 1.523 175.961 174.600 -0.269 0.000 0.996 54 S CA 0.920 58.862 58.200 -0.430 0.000 0.942 54 S CB -0.254 62.988 63.200 0.070 0.000 0.768 54 S HN 0.632 nan 8.310 nan 0.000 0.520 55 Q N 0.961 120.619 119.800 -0.237 0.000 2.360 55 Q HA 0.274 4.613 4.340 -0.003 0.000 0.202 55 Q C 1.063 176.979 176.000 -0.141 0.000 0.915 55 Q CA 0.450 56.178 55.803 -0.125 0.000 0.943 55 Q CB 0.276 28.986 28.738 -0.047 0.000 1.064 55 Q HN 0.661 nan 8.270 nan 0.000 0.511 56 G N 1.774 110.429 108.800 -0.241 0.000 2.537 56 G HA2 0.285 4.243 3.960 -0.003 0.000 0.297 56 G HA3 0.285 4.243 3.960 -0.003 0.000 0.297 56 G C -1.640 173.141 174.900 -0.200 0.000 1.310 56 G CA -0.780 44.199 45.100 -0.201 0.000 1.027 56 G HN -0.020 nan 8.290 nan 0.000 0.505 57 P HA 0.136 nan 4.420 nan 0.000 0.235 57 P C 0.386 177.630 177.300 -0.095 0.000 1.177 57 P CA 0.769 63.814 63.100 -0.092 0.000 0.785 57 P CB 0.714 32.385 31.700 -0.048 0.000 0.885 58 T N -1.829 112.632 114.554 -0.155 0.000 2.923 58 T HA 0.406 4.755 4.350 -0.003 0.000 0.311 58 T C -1.381 173.217 174.700 -0.170 0.000 1.183 58 T CA -0.477 61.570 62.100 -0.087 0.000 1.020 58 T CB 0.637 69.503 68.868 -0.003 0.000 1.165 58 T HN -0.106 nan 8.240 nan 0.000 0.482 59 W N 1.550 122.851 121.300 0.000 0.000 3.220 59 W HA 0.302 4.961 4.660 -0.003 0.000 0.328 59 W C 0.873 177.383 176.519 -0.016 0.000 1.205 59 W CA -0.581 56.755 57.345 -0.015 0.000 1.773 59 W CB 0.608 30.056 29.460 -0.020 0.000 1.086 59 W HN 0.598 nan 8.180 nan 0.000 0.622 60 D N 2.304 122.817 120.400 0.189 0.000 2.434 60 D HA -0.049 4.590 4.640 -0.003 0.000 0.252 60 D C -1.082 175.265 176.300 0.079 0.000 1.185 60 D CA -0.780 53.297 54.000 0.129 0.000 0.886 60 D CB 1.666 42.551 40.800 0.143 0.000 1.148 60 D HN -0.038 nan 8.370 nan 0.000 0.483 61 P HA -0.155 nan 4.420 nan 0.000 0.216 61 P C 1.433 178.666 177.300 -0.111 0.000 1.150 61 P CA 0.958 63.980 63.100 -0.129 0.000 0.837 61 P CB -0.024 31.480 31.700 -0.326 0.000 0.786 62 F N 0.549 120.546 119.950 0.079 0.000 2.234 62 F HA 0.001 4.527 4.527 -0.002 0.000 0.299 62 F C 2.647 178.495 175.800 0.079 0.000 1.087 62 F CA 1.252 59.300 58.000 0.080 0.000 1.340 62 F CB -1.463 37.579 39.000 0.071 0.000 1.031 62 F HN -0.040 nan 8.300 nan 0.000 0.500 63 A N -0.154 122.807 122.820 0.236 0.000 1.997 63 A HA 0.176 4.494 4.320 -0.003 0.000 0.212 63 A C 1.140 178.780 177.584 0.093 0.000 1.178 63 A CA -0.165 51.964 52.037 0.154 0.000 0.698 63 A CB -0.815 18.261 19.000 0.126 0.000 0.842 63 A HN 0.143 nan 8.150 nan 0.000 0.458 64 I N 0.881 121.488 120.570 0.062 0.000 3.017 64 I HA 0.021 4.190 4.170 -0.003 0.000 0.310 64 I C 0.522 176.667 176.117 0.045 0.000 1.220 64 I CA 0.795 62.101 61.300 0.009 0.000 1.450 64 I CB 0.398 38.390 38.000 -0.013 0.000 1.317 64 I HN 0.186 nan 8.210 nan 0.000 0.570 65 S N 6.586 122.297 115.700 0.020 0.000 2.584 65 S HA 0.560 5.028 4.470 -0.003 0.000 0.280 65 S C -0.900 173.725 174.600 0.042 0.000 1.162 65 S CA -0.634 57.603 58.200 0.061 0.000 0.951 65 S CB 0.673 63.916 63.200 0.071 0.000 1.108 65 S HN 0.404 nan 8.310 nan 0.000 0.464 66 I N 4.542 125.166 120.570 0.091 0.000 2.354 66 I HA 0.424 4.592 4.170 -0.003 0.000 0.286 66 I C -0.545 175.646 176.117 0.123 0.000 1.007 66 I CA -0.586 60.779 61.300 0.109 0.000 1.167 66 I CB 1.506 39.594 38.000 0.147 0.000 1.320 66 I HN 0.469 nan 8.210 nan 0.000 0.458 67 N N 7.965 126.690 118.700 0.040 0.000 2.430 67 N HA 0.535 5.273 4.740 -0.003 0.000 0.298 67 N C -2.508 172.816 175.510 -0.309 0.000 1.130 67 N CA -1.503 51.470 53.050 -0.129 0.000 0.894 67 N CB 1.073 39.499 38.487 -0.101 0.000 1.209 67 N HN 0.239 nan 8.380 nan 0.000 0.503 68 P HA 0.290 nan 4.420 nan 0.000 0.275 68 P C -2.607 174.405 177.300 -0.479 0.000 1.266 68 P CA -0.900 61.533 63.100 -1.111 0.000 0.793 68 P CB -0.263 30.454 31.700 -1.638 0.000 1.074 69 P HA 0.171 nan 4.420 nan 0.000 0.274 69 P C -0.316 176.938 177.300 -0.076 0.000 1.256 69 P CA -0.101 62.910 63.100 -0.148 0.000 0.795 69 P CB 0.062 31.696 31.700 -0.110 0.000 1.038 70 D N 0.064 120.507 120.400 0.071 0.000 2.419 70 D HA -0.016 4.622 4.640 -0.003 0.000 0.236 70 D C 1.683 177.971 176.300 -0.019 0.000 1.165 70 D CA 0.124 54.136 54.000 0.019 0.000 0.882 70 D CB 0.421 41.248 40.800 0.043 0.000 1.201 70 D HN 0.280 nan 8.370 nan 0.000 0.443 71 L N 1.535 122.680 121.223 -0.129 0.000 2.081 71 L HA -0.256 4.083 4.340 -0.003 0.000 0.212 71 L C 2.284 179.086 176.870 -0.112 0.000 1.080 71 L CA 1.509 56.236 54.840 -0.187 0.000 0.754 71 L CB -0.555 41.372 42.059 -0.220 0.000 0.893 71 L HN 0.500 nan 8.230 nan 0.000 0.433 72 K N -0.933 119.390 120.400 -0.128 0.000 2.442 72 K HA -0.189 4.129 4.320 -0.003 0.000 0.198 72 K C 1.534 177.999 176.600 -0.225 0.000 1.044 72 K CA 1.357 57.530 56.287 -0.189 0.000 0.948 72 K CB -0.372 31.974 32.500 -0.257 0.000 0.762 72 K HN 0.226 nan 8.250 nan 0.000 0.472 73 Y N 1.497 121.765 120.300 -0.054 0.000 2.546 73 Y HA 0.101 4.649 4.550 -0.002 0.000 0.287 73 Y C 1.813 177.703 175.900 -0.016 0.000 1.158 73 Y CA 0.567 58.654 58.100 -0.021 0.000 1.307 73 Y CB -0.037 38.424 38.460 0.001 0.000 1.036 73 Y HN 0.405 nan 8.280 nan 0.000 0.532 74 G N 0.737 109.569 108.800 0.054 0.000 2.583 74 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.292 74 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.292 74 G C 0.568 175.422 174.900 -0.077 0.000 1.203 74 G CA 0.546 45.628 45.100 -0.030 0.000 0.987 74 G HN 0.251 nan 8.290 nan 0.000 0.554 75 L N 2.488 123.645 121.223 -0.111 0.000 2.700 75 L HA 0.452 4.791 4.340 -0.003 0.000 0.234 75 L C 1.824 178.871 176.870 0.296 0.000 1.156 75 L CA 0.195 54.937 54.840 -0.165 0.000 0.946 75 L CB -0.194 41.694 42.059 -0.286 0.000 1.216 75 L HN 0.699 nan 8.230 nan 0.000 0.493 76 G N 0.128 109.070 108.800 0.237 0.000 2.599 76 G HA2 0.505 4.463 3.960 -0.003 0.000 0.264 76 G HA3 0.505 4.463 3.960 -0.003 0.000 0.264 76 G C 0.150 175.183 174.900 0.221 0.000 1.200 76 G CA -0.090 45.144 45.100 0.223 0.000 0.896 76 G HN 0.214 nan 8.290 nan 0.000 0.536 77 A N -0.685 122.206 122.820 0.119 0.000 2.555 77 A HA 0.528 4.847 4.320 -0.003 0.000 0.233 77 A C 0.730 178.263 177.584 -0.086 0.000 1.060 77 A CA 0.847 52.893 52.037 0.015 0.000 0.759 77 A CB -0.057 18.940 19.000 -0.005 0.000 0.995 77 A HN 1.915 nan 8.150 nan 0.000 0.506 78 A N 3.147 125.822 122.820 -0.242 0.000 2.413 78 A HA 0.833 5.151 4.320 -0.003 0.000 0.307 78 A C -2.816 174.531 177.584 -0.395 0.000 1.087 78 A CA -1.894 49.785 52.037 -0.596 0.000 0.750 78 A CB 0.803 19.377 19.000 -0.709 0.000 1.296 78 A HN 0.626 nan 8.150 nan 0.000 0.423 79 P HA 0.136 nan 4.420 nan 0.000 0.269 79 P C 0.861 177.993 177.300 -0.280 0.000 1.215 79 P CA -0.404 62.548 63.100 -0.247 0.000 0.780 79 P CB 0.484 32.090 31.700 -0.156 0.000 0.898 80 L N 2.557 123.578 121.223 -0.337 0.000 2.013 80 L HA -0.174 4.164 4.340 -0.003 0.000 0.212 80 L C 2.030 178.622 176.870 -0.463 0.000 1.073 80 L CA 1.880 56.354 54.840 -0.609 0.000 0.753 80 L CB -1.108 40.454 42.059 -0.829 0.000 0.890 80 L HN 0.408 nan 8.230 nan 0.000 0.432 81 L N -1.281 119.822 121.223 -0.201 0.000 2.313 81 L HA -0.089 4.249 4.340 -0.003 0.000 0.214 81 L C 1.028 177.902 176.870 0.006 0.000 1.119 81 L CA 0.584 55.437 54.840 0.022 0.000 0.809 81 L CB -0.168 41.916 42.059 0.042 0.000 0.933 81 L HN 0.308 nan 8.230 nan 0.000 0.449 82 E N -0.586 119.569 120.200 -0.074 0.000 2.511 82 E HA 0.267 4.615 4.350 -0.003 0.000 0.214 82 E C 0.932 177.443 176.600 -0.148 0.000 1.062 82 E CA 0.392 56.747 56.400 -0.076 0.000 1.213 82 E CB 0.677 30.347 29.700 -0.050 0.000 1.214 82 E HN 0.368 nan 8.360 nan 0.000 0.441 83 G N 0.128 108.867 108.800 -0.102 0.000 2.421 83 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.188 83 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.188 83 G C 1.082 175.965 174.900 -0.027 0.000 1.001 83 G CA -0.255 44.789 45.100 -0.093 0.000 0.693 83 G HN 0.437 nan 8.290 nan 0.000 0.479 84 G N 0.556 109.275 108.800 -0.134 0.000 2.408 84 G HA2 0.095 4.053 3.960 -0.003 0.000 0.217 84 G HA3 0.095 4.053 3.960 -0.003 0.000 0.217 84 G C 1.507 176.352 174.900 -0.091 0.000 1.150 84 G CA 1.570 46.572 45.100 -0.164 0.000 0.776 84 G HN 0.346 nan 8.290 nan 0.000 0.542 85 F N -0.440 119.501 119.950 -0.014 0.000 2.095 85 F HA 0.017 4.542 4.527 -0.003 0.000 0.298 85 F C 2.347 178.156 175.800 0.015 0.000 1.104 85 F CA 0.715 58.705 58.000 -0.017 0.000 1.232 85 F CB -0.808 38.183 39.000 -0.015 0.000 0.987 85 F HN 0.330 nan 8.300 nan 0.000 0.475 86 W N 1.268 122.618 121.300 0.082 0.000 2.318 86 W HA -0.262 4.396 4.660 -0.002 0.000 0.313 86 W C 2.415 178.896 176.519 -0.063 0.000 1.221 86 W CA 2.176 59.516 57.345 -0.007 0.000 1.266 86 W CB -0.492 28.870 29.460 -0.163 0.000 1.150 86 W HN 0.075 nan 8.180 nan 0.000 0.496 87 Q N -0.265 119.620 119.800 0.142 0.000 2.050 87 Q HA -0.192 4.146 4.340 -0.003 0.000 0.202 87 Q C 2.477 178.297 176.000 -0.300 0.000 0.980 87 Q CA 1.848 57.563 55.803 -0.147 0.000 0.840 87 Q CB -0.709 27.975 28.738 -0.089 0.000 0.898 87 Q HN 0.400 nan 8.270 nan 0.000 0.424 88 A N 0.815 123.537 122.820 -0.164 0.000 1.873 88 A HA -0.171 4.147 4.320 -0.003 0.000 0.215 88 A C 2.039 179.505 177.584 -0.198 0.000 1.186 88 A CA 1.184 53.134 52.037 -0.144 0.000 0.616 88 A CB -0.635 18.333 19.000 -0.054 0.000 0.823 88 A HN 0.296 nan 8.150 nan 0.000 0.442 89 I N -0.185 120.264 120.570 -0.201 0.000 2.264 89 I HA -0.237 3.932 4.170 -0.003 0.000 0.248 89 I C 2.534 178.394 176.117 -0.428 0.000 1.111 89 I CA 1.767 62.897 61.300 -0.283 0.000 1.382 89 I CB -0.500 37.366 38.000 -0.224 0.000 1.060 89 I HN 0.250 nan 8.210 nan 0.000 0.418 90 T N 0.089 114.328 114.554 -0.525 0.000 2.746 90 T HA -0.119 4.229 4.350 -0.003 0.000 0.267 90 T C 2.018 176.468 174.700 -0.417 0.000 1.039 90 T CA 1.263 63.039 62.100 -0.539 0.000 1.142 90 T CB -0.275 68.034 68.868 -0.932 0.000 0.866 90 T HN 0.113 nan 8.240 nan 0.000 0.444 91 V N 0.904 120.589 119.914 -0.382 0.000 2.343 91 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 91 V C 2.815 178.696 176.094 -0.355 0.000 1.051 91 V CA 1.328 63.447 62.300 -0.301 0.000 1.036 91 V CB -0.760 30.946 31.823 -0.196 0.000 0.654 91 V HN 0.605 nan 8.190 nan 0.000 0.451 92 C N 0.123 119.236 119.300 -0.311 0.000 2.429 92 C HA -0.066 4.393 4.460 -0.003 0.000 0.277 92 C C 3.092 177.743 174.990 -0.566 0.000 1.262 92 C CA 0.666 59.510 59.018 -0.289 0.000 1.733 92 C CB -1.340 26.286 27.740 -0.189 0.000 2.010 92 C HN 0.634 nan 8.230 nan 0.000 0.483 93 A N 0.416 122.830 122.820 -0.677 0.000 1.883 93 A HA -0.160 4.159 4.320 -0.003 0.000 0.217 93 A C 2.107 178.849 177.584 -1.405 0.000 1.186 93 A CA 1.662 53.023 52.037 -1.127 0.000 0.624 93 A CB -0.669 17.709 19.000 -1.035 0.000 0.822 93 A HN 0.604 nan 8.150 nan 0.000 0.444 94 L N -0.788 119.944 121.223 -0.819 0.000 2.093 94 L HA -0.086 4.252 4.340 -0.003 0.000 0.208 94 L C 2.829 179.369 176.870 -0.549 0.000 1.085 94 L CA 0.943 55.463 54.840 -0.533 0.000 0.755 94 L CB -0.671 41.247 42.059 -0.236 0.000 0.904 94 L HN 0.503 nan 8.230 nan 0.000 0.435 95 G N -0.466 107.823 108.800 -0.851 0.000 2.446 95 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.217 95 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.217 95 G C 1.761 176.245 174.900 -0.693 0.000 1.168 95 G CA 0.841 45.165 45.100 -1.293 0.000 0.771 95 G HN 0.466 nan 8.290 nan 0.000 0.551 96 A N 0.556 123.033 122.820 -0.572 0.000 1.883 96 A HA 0.085 4.403 4.320 -0.003 0.000 0.217 96 A C 2.191 179.816 177.584 0.069 0.000 1.186 96 A CA 1.720 53.670 52.037 -0.146 0.000 0.624 96 A CB -0.561 18.283 19.000 -0.260 0.000 0.822 96 A HN 0.259 nan 8.150 nan 0.000 0.444 97 F N -0.082 119.817 119.950 -0.085 0.000 2.113 97 F HA -0.053 4.472 4.527 -0.003 0.000 0.297 97 F C 2.229 178.113 175.800 0.139 0.000 1.103 97 F CA 0.400 58.423 58.000 0.037 0.000 1.248 97 F CB -1.153 37.735 39.000 -0.188 0.000 0.999 97 F HN 0.105 nan 8.300 nan 0.000 0.475 98 I N -0.598 120.076 120.570 0.174 0.000 2.179 98 I HA -0.308 3.860 4.170 -0.003 0.000 0.242 98 I C 2.457 178.661 176.117 0.145 0.000 1.088 98 I CA 1.369 62.736 61.300 0.113 0.000 1.357 98 I CB -0.670 37.348 38.000 0.031 0.000 1.051 98 I HN 0.029 nan 8.210 nan 0.000 0.409 99 S N -0.063 115.759 115.700 0.204 0.000 2.365 99 S HA -0.250 4.219 4.470 -0.003 0.000 0.225 99 S C 1.692 176.465 174.600 0.288 0.000 1.039 99 S CA 1.370 59.749 58.200 0.298 0.000 1.033 99 S CB -0.515 62.914 63.200 0.382 0.000 0.887 99 S HN 0.550 nan 8.310 nan 0.000 0.447 100 W N 1.753 123.161 121.300 0.180 0.000 2.338 100 W HA -0.156 4.503 4.660 -0.002 0.000 0.304 100 W C 2.315 178.932 176.519 0.164 0.000 1.212 100 W CA 1.472 58.923 57.345 0.178 0.000 1.264 100 W CB -0.297 29.317 29.460 0.256 0.000 1.142 100 W HN 0.288 nan 8.180 nan 0.000 0.512 101 M N 0.484 120.329 119.600 0.408 0.000 2.099 101 M HA -0.190 4.288 4.480 -0.003 0.000 0.262 101 M C 2.067 178.350 176.300 -0.028 0.000 1.067 101 M CA 1.637 57.124 55.300 0.312 0.000 1.124 101 M CB -1.132 31.654 32.600 0.310 0.000 1.353 101 M HN 0.030 nan 8.290 nan 0.000 0.410 102 L N -0.560 120.546 121.223 -0.194 0.000 2.141 102 L HA -0.181 4.158 4.340 -0.003 0.000 0.209 102 L C 2.695 179.318 176.870 -0.412 0.000 1.094 102 L CA 1.046 55.572 54.840 -0.523 0.000 0.763 102 L CB -0.723 40.609 42.059 -1.211 0.000 0.908 102 L HN 0.367 nan 8.230 nan 0.000 0.437 103 R N 0.674 121.048 120.500 -0.210 0.000 2.081 103 R HA -0.194 4.145 4.340 -0.003 0.000 0.235 103 R C 2.067 178.265 176.300 -0.169 0.000 1.131 103 R CA 1.608 57.663 56.100 -0.075 0.000 0.960 103 R CB -0.089 30.125 30.300 -0.144 0.000 0.856 103 R HN 0.378 nan 8.270 nan 0.000 0.436 104 E N -0.222 119.821 120.200 -0.261 0.000 2.118 104 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 104 E C 1.968 178.426 176.600 -0.237 0.000 0.992 104 E CA 1.539 57.800 56.400 -0.231 0.000 0.804 104 E CB 0.067 29.655 29.700 -0.187 0.000 0.741 104 E HN 0.201 nan 8.360 nan 0.000 0.458 105 V N 1.620 121.347 119.914 -0.311 0.000 2.295 105 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 105 V C 2.072 177.854 176.094 -0.521 0.000 1.049 105 V CA 1.932 63.895 62.300 -0.562 0.000 1.024 105 V CB -0.524 30.874 31.823 -0.707 0.000 0.648 105 V HN 0.253 nan 8.190 nan 0.000 0.447 106 E N -0.098 119.920 120.200 -0.303 0.000 2.085 106 E HA -0.209 4.139 4.350 -0.003 0.000 0.194 106 E C 2.196 178.623 176.600 -0.289 0.000 0.994 106 E CA 1.590 57.875 56.400 -0.192 0.000 0.801 106 E CB -0.235 29.503 29.700 0.063 0.000 0.743 106 E HN 0.575 nan 8.360 nan 0.000 0.453 107 I N 0.902 121.296 120.570 -0.292 0.000 2.226 107 I HA -0.252 3.917 4.170 -0.003 0.000 0.245 107 I C 2.463 178.467 176.117 -0.189 0.000 1.100 107 I CA 0.776 61.889 61.300 -0.311 0.000 1.374 107 I CB -0.193 37.687 38.000 -0.199 0.000 1.057 107 I HN -0.009 nan 8.210 nan 0.000 0.413 108 S N 0.503 116.106 115.700 -0.163 0.000 2.359 108 S HA -0.196 4.273 4.470 -0.003 0.000 0.224 108 S C 2.062 176.668 174.600 0.011 0.000 1.035 108 S CA 1.378 59.545 58.200 -0.054 0.000 1.018 108 S CB -0.292 62.877 63.200 -0.052 0.000 0.876 108 S HN 0.356 nan 8.310 nan 0.000 0.448 109 R N 1.172 121.627 120.500 -0.074 0.000 2.080 109 R HA -0.062 4.276 4.340 -0.003 0.000 0.236 109 R C 2.474 178.796 176.300 0.037 0.000 1.137 109 R CA 1.462 57.593 56.100 0.051 0.000 0.943 109 R CB -0.280 30.007 30.300 -0.021 0.000 0.846 109 R HN 0.305 nan 8.270 nan 0.000 0.431 110 K N 0.914 121.284 120.400 -0.051 0.000 2.113 110 K HA -0.144 4.175 4.320 -0.003 0.000 0.208 110 K C 1.704 178.335 176.600 0.052 0.000 1.047 110 K CA 1.292 57.564 56.287 -0.026 0.000 0.928 110 K CB -0.011 32.403 32.500 -0.143 0.000 0.716 110 K HN 0.177 nan 8.250 nan 0.000 0.446 111 L N -0.336 120.910 121.223 0.038 0.000 2.558 111 L HA 0.108 4.446 4.340 -0.003 0.000 0.225 111 L C 0.941 177.870 176.870 0.098 0.000 1.128 111 L CA 0.429 55.310 54.840 0.068 0.000 0.868 111 L CB 0.163 42.223 42.059 0.002 0.000 1.006 111 L HN 0.524 nan 8.230 nan 0.000 0.454 112 G N 1.750 110.616 108.800 0.110 0.000 2.221 112 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.265 112 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.265 112 G C 0.211 175.183 174.900 0.120 0.000 1.041 112 G CA 0.727 45.900 45.100 0.121 0.000 0.807 112 G HN 0.501 nan 8.290 nan 0.000 0.502 113 I N -2.504 118.150 120.570 0.140 0.000 2.982 113 I HA 0.911 5.080 4.170 -0.003 0.000 0.312 113 I C 0.943 177.209 176.117 0.249 0.000 1.041 113 I CA -0.975 60.412 61.300 0.145 0.000 1.053 113 I CB 1.449 39.509 38.000 0.099 0.000 1.248 113 I HN 0.177 nan 8.210 nan 0.000 0.471 114 G N 1.535 110.493 108.800 0.262 0.000 2.636 114 G HA2 0.115 4.073 3.960 -0.003 0.000 0.246 114 G HA3 0.115 4.073 3.960 -0.003 0.000 0.246 114 G C -0.658 174.550 174.900 0.513 0.000 1.216 114 G CA -0.404 44.906 45.100 0.350 0.000 0.854 114 G HN 0.767 nan 8.290 nan 0.000 0.572 115 W N 0.134 121.444 121.300 0.016 0.000 3.269 115 W HA 0.299 4.957 4.660 -0.003 0.000 0.413 115 W C 1.199 177.707 176.519 -0.019 0.000 1.057 115 W CA -0.913 56.426 57.345 -0.011 0.000 1.953 115 W CB -1.214 28.217 29.460 -0.048 0.000 1.053 115 W HN 0.714 nan 8.180 nan 0.000 0.753 116 H N -0.550 118.649 119.070 0.216 0.000 2.387 116 H HA -0.133 4.422 4.556 -0.003 0.000 0.299 116 H C 2.132 177.545 175.328 0.142 0.000 1.090 116 H CA 2.030 58.165 56.048 0.144 0.000 1.332 116 H CB -0.530 29.289 29.762 0.096 0.000 1.386 116 H HN -0.081 nan 8.280 nan 0.000 0.516 117 V N 1.321 121.387 119.914 0.254 0.000 2.270 117 V HA -0.147 3.972 4.120 -0.003 0.000 0.245 117 V C -0.517 175.693 176.094 0.193 0.000 1.043 117 V CA 1.751 64.160 62.300 0.182 0.000 1.014 117 V CB -1.280 30.614 31.823 0.117 0.000 0.645 117 V HN 0.416 nan 8.190 nan 0.000 0.447 118 P HA -0.174 nan 4.420 nan 0.000 0.216 118 P C 1.969 179.401 177.300 0.219 0.000 1.150 118 P CA 1.338 64.556 63.100 0.197 0.000 0.837 118 P CB -0.088 31.660 31.700 0.080 0.000 0.786 119 L N 0.096 121.431 121.223 0.187 0.000 2.046 119 L HA -0.059 4.279 4.340 -0.003 0.000 0.208 119 L C 2.390 179.346 176.870 0.143 0.000 1.077 119 L CA 2.054 56.980 54.840 0.144 0.000 0.747 119 L CB -1.578 40.545 42.059 0.106 0.000 0.896 119 L HN -0.092 nan 8.230 nan 0.000 0.432 120 A N -1.196 121.729 122.820 0.176 0.000 1.930 120 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 120 A C 2.196 179.911 177.584 0.219 0.000 1.175 120 A CA 1.521 53.657 52.037 0.165 0.000 0.627 120 A CB -1.078 18.022 19.000 0.166 0.000 0.815 120 A HN 0.518 nan 8.150 nan 0.000 0.443 121 F N 0.408 120.413 119.950 0.092 0.000 2.365 121 F HA -0.127 4.398 4.527 -0.002 0.000 0.300 121 F C 2.166 178.036 175.800 0.116 0.000 1.090 121 F CA 0.425 58.484 58.000 0.099 0.000 1.408 121 F CB -0.766 38.306 39.000 0.120 0.000 1.060 121 F HN 0.299 nan 8.300 nan 0.000 0.534 122 C N -0.527 118.790 119.300 0.029 0.000 2.409 122 C HA -0.136 4.322 4.460 -0.003 0.000 0.284 122 C C 2.834 177.858 174.990 0.057 0.000 1.354 122 C CA 1.000 60.005 59.018 -0.020 0.000 1.787 122 C CB -1.382 26.385 27.740 0.045 0.000 1.900 122 C HN 0.358 nan 8.230 nan 0.000 0.520 123 V N 2.394 122.369 119.914 0.103 0.000 2.244 123 V HA -0.135 3.983 4.120 -0.003 0.000 0.244 123 V C 0.152 176.460 176.094 0.358 0.000 1.042 123 V CA 2.395 64.828 62.300 0.222 0.000 1.006 123 V CB -1.891 30.025 31.823 0.156 0.000 0.641 123 V HN 0.363 nan 8.190 nan 0.000 0.446 124 P HA -0.121 nan 4.420 nan 0.000 0.220 124 P C 1.793 179.155 177.300 0.103 0.000 1.148 124 P CA 1.550 64.866 63.100 0.360 0.000 0.803 124 P CB -0.020 31.831 31.700 0.252 0.000 0.782 125 I N -1.458 119.052 120.570 -0.101 0.000 2.252 125 I HA -0.215 3.953 4.170 -0.003 0.000 0.245 125 I C 2.500 178.719 176.117 0.169 0.000 1.102 125 I CA 1.187 62.443 61.300 -0.074 0.000 1.385 125 I CB -0.762 37.117 38.000 -0.202 0.000 1.064 125 I HN -0.161 nan 8.210 nan 0.000 0.414 126 F N 1.556 121.554 119.950 0.081 0.000 2.095 126 F HA -0.320 4.206 4.527 -0.003 0.000 0.298 126 F C 2.458 178.356 175.800 0.164 0.000 1.104 126 F CA 1.939 60.033 58.000 0.158 0.000 1.232 126 F CB -0.296 38.790 39.000 0.144 0.000 0.987 126 F HN -0.024 nan 8.300 nan 0.000 0.475 127 M N -0.186 119.394 119.600 -0.034 0.000 2.117 127 M HA -0.154 4.324 4.480 -0.003 0.000 0.262 127 M C 2.063 178.283 176.300 -0.134 0.000 1.065 127 M CA 1.735 56.883 55.300 -0.254 0.000 1.114 127 M CB -1.168 31.147 32.600 -0.474 0.000 1.361 127 M HN 0.322 nan 8.290 nan 0.000 0.408 128 F N -0.008 119.877 119.950 -0.109 0.000 2.087 128 F HA -0.333 4.193 4.527 -0.002 0.000 0.299 128 F C 2.219 177.981 175.800 -0.062 0.000 1.100 128 F CA 2.106 60.110 58.000 0.008 0.000 1.226 128 F CB -0.808 38.231 39.000 0.066 0.000 0.983 128 F HN 0.253 nan 8.300 nan 0.000 0.479 129 C N -0.747 118.479 119.300 -0.123 0.000 2.435 129 C HA -0.104 4.354 4.460 -0.003 0.000 0.279 129 C C 2.844 177.449 174.990 -0.642 0.000 1.321 129 C CA 0.886 59.625 59.018 -0.465 0.000 1.752 129 C CB -1.149 26.314 27.740 -0.461 0.000 1.959 129 C HN 0.428 nan 8.230 nan 0.000 0.500 130 V N 0.879 120.580 119.914 -0.356 0.000 2.261 130 V HA -0.217 3.901 4.120 -0.003 0.000 0.246 130 V C 2.347 178.430 176.094 -0.018 0.000 1.047 130 V CA 1.909 64.156 62.300 -0.087 0.000 1.015 130 V CB -0.589 31.109 31.823 -0.209 0.000 0.642 130 V HN 0.531 nan 8.190 nan 0.000 0.446 131 L N -0.537 120.673 121.223 -0.022 0.000 2.017 131 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 131 L C 2.594 179.489 176.870 0.041 0.000 1.073 131 L CA 1.446 56.376 54.840 0.149 0.000 0.745 131 L CB -0.450 41.760 42.059 0.251 0.000 0.894 131 L HN 0.333 nan 8.230 nan 0.000 0.432 132 Q N -1.556 118.107 119.800 -0.228 0.000 2.391 132 Q HA 0.088 4.427 4.340 -0.003 0.000 0.211 132 Q C 1.788 177.787 176.000 -0.000 0.000 0.908 132 Q CA 0.684 56.333 55.803 -0.258 0.000 0.920 132 Q CB 0.865 29.131 28.738 -0.787 0.000 1.056 132 Q HN 0.368 nan 8.270 nan 0.000 0.523 133 V N -1.184 118.660 119.914 -0.118 0.000 3.134 133 V HA 0.027 4.145 4.120 -0.003 0.000 0.222 133 V C 1.554 177.657 176.094 0.015 0.000 1.247 133 V CA 0.429 62.726 62.300 -0.004 0.000 1.281 133 V CB -0.452 31.178 31.823 -0.322 0.000 1.169 133 V HN 0.002 nan 8.190 nan 0.000 0.512 134 F N 1.344 121.339 119.950 0.074 0.000 2.113 134 F HA 0.009 4.535 4.527 -0.003 0.000 0.297 134 F C 2.553 178.371 175.800 0.029 0.000 1.103 134 F CA 1.824 59.850 58.000 0.044 0.000 1.248 134 F CB -0.797 38.212 39.000 0.015 0.000 0.999 134 F HN 0.006 nan 8.300 nan 0.000 0.475 135 R N 0.486 121.113 120.500 0.212 0.000 2.081 135 R HA -0.106 4.233 4.340 -0.003 0.000 0.235 135 R C -0.682 175.645 176.300 0.044 0.000 1.131 135 R CA 1.497 57.680 56.100 0.138 0.000 0.960 135 R CB -1.416 28.992 30.300 0.181 0.000 0.856 135 R HN 0.141 nan 8.270 nan 0.000 0.436 136 P HA -0.149 nan 4.420 nan 0.000 0.216 136 P C 1.062 178.255 177.300 -0.178 0.000 1.150 136 P CA 1.230 64.329 63.100 -0.002 0.000 0.837 136 P CB -0.008 31.750 31.700 0.096 0.000 0.786 137 L N -1.490 119.620 121.223 -0.189 0.000 2.046 137 L HA -0.179 4.160 4.340 -0.003 0.000 0.208 137 L C 2.415 179.215 176.870 -0.116 0.000 1.077 137 L CA 1.395 56.109 54.840 -0.210 0.000 0.747 137 L CB -0.911 41.116 42.059 -0.053 0.000 0.896 137 L HN -0.019 nan 8.230 nan 0.000 0.432 138 L N -0.682 120.509 121.223 -0.053 0.000 2.083 138 L HA -0.219 4.119 4.340 -0.003 0.000 0.209 138 L C 2.290 179.080 176.870 -0.133 0.000 1.083 138 L CA 1.116 55.910 54.840 -0.076 0.000 0.752 138 L CB -0.260 41.766 42.059 -0.056 0.000 0.899 138 L HN 0.309 nan 8.230 nan 0.000 0.433 139 L N -1.050 120.077 121.223 -0.159 0.000 2.446 139 L HA 0.128 4.466 4.340 -0.003 0.000 0.219 139 L C 1.466 178.274 176.870 -0.103 0.000 1.116 139 L CA 0.656 55.368 54.840 -0.213 0.000 0.844 139 L CB -0.155 41.595 42.059 -0.515 0.000 0.970 139 L HN 0.478 nan 8.230 nan 0.000 0.457 140 G N -0.267 108.468 108.800 -0.108 0.000 2.159 140 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.227 140 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.227 140 G C 0.183 174.995 174.900 -0.146 0.000 0.986 140 G CA 0.178 45.205 45.100 -0.121 0.000 0.651 140 G HN 0.305 nan 8.290 nan 0.000 0.523 141 S N -1.908 113.726 115.700 -0.111 0.000 2.533 141 S HA 0.507 4.975 4.470 -0.003 0.000 0.271 141 S C 0.543 175.008 174.600 -0.224 0.000 1.143 141 S CA 0.014 58.093 58.200 -0.201 0.000 0.891 141 S CB 0.582 63.690 63.200 -0.153 0.000 1.105 141 S HN 0.365 nan 8.310 nan 0.000 0.468 142 W N 2.663 123.930 121.300 -0.055 0.000 2.465 142 W HA 0.099 4.758 4.660 -0.002 0.000 0.268 142 W C 2.271 178.558 176.519 -0.388 0.000 1.242 142 W CA 0.357 57.611 57.345 -0.150 0.000 1.248 142 W CB -0.176 29.215 29.460 -0.115 0.000 1.118 142 W HN 0.908 nan 8.180 nan 0.000 0.587 143 G N -0.478 108.210 108.800 -0.186 0.000 2.527 143 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.219 143 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.219 143 G C 1.091 175.785 174.900 -0.345 0.000 1.117 143 G CA 0.711 45.608 45.100 -0.339 0.000 0.759 143 G HN 0.375 nan 8.290 nan 0.000 0.556 144 H N 0.218 119.237 119.070 -0.085 0.000 2.548 144 H HA 0.328 4.883 4.556 -0.003 0.000 0.268 144 H C 1.824 177.242 175.328 0.151 0.000 0.975 144 H CA 0.427 56.479 56.048 0.007 0.000 1.195 144 H CB 0.056 29.797 29.762 -0.036 0.000 1.397 144 H HN 0.392 nan 8.280 nan 0.000 0.572 145 A N 1.449 124.279 122.820 0.017 0.000 2.313 145 A HA 0.360 4.679 4.320 -0.003 0.000 0.261 145 A C -0.009 177.200 177.584 -0.625 0.000 1.090 145 A CA -0.499 51.428 52.037 -0.183 0.000 0.807 145 A CB -0.212 18.699 19.000 -0.148 0.000 1.055 145 A HN 0.234 nan 8.150 nan 0.000 0.492 146 F N 0.233 119.542 119.950 -1.069 0.000 2.375 146 F HA 0.709 5.234 4.527 -0.003 0.000 0.333 146 F C -2.485 172.928 175.800 -0.645 0.000 1.104 146 F CA -3.278 53.808 58.000 -1.523 0.000 1.149 146 F CB 0.365 38.256 39.000 -1.848 0.000 1.190 146 F HN 0.276 nan 8.300 nan 0.000 0.533 147 P HA 0.141 nan 4.420 nan 0.000 0.279 147 P C -1.620 175.728 177.300 0.081 0.000 1.252 147 P CA -0.266 62.738 63.100 -0.160 0.000 0.811 147 P CB 0.722 32.406 31.700 -0.028 0.000 1.035 148 Y N 0.587 121.028 120.300 0.236 0.000 2.650 148 Y HA 0.579 5.127 4.550 -0.002 0.000 0.343 148 Y C 1.265 177.235 175.900 0.117 0.000 1.078 148 Y CA -0.304 57.886 58.100 0.152 0.000 1.356 148 Y CB -0.036 38.455 38.460 0.051 0.000 1.204 148 Y HN 0.467 nan 8.280 nan 0.000 0.508 149 G N 1.599 110.566 108.800 0.279 0.000 2.766 149 G HA2 0.377 4.336 3.960 -0.003 0.000 0.297 149 G HA3 0.377 4.336 3.960 -0.003 0.000 0.297 149 G C 0.225 175.299 174.900 0.289 0.000 1.431 149 G CA -0.722 44.513 45.100 0.225 0.000 1.042 149 G HN 0.510 nan 8.290 nan 0.000 0.542 150 I N 0.685 121.401 120.570 0.243 0.000 2.127 150 I HA -0.190 3.979 4.170 -0.003 0.000 0.241 150 I C 2.249 178.620 176.117 0.423 0.000 1.075 150 I CA 1.383 62.865 61.300 0.305 0.000 1.334 150 I CB 0.035 38.181 38.000 0.244 0.000 1.040 150 I HN 0.400 nan 8.210 nan 0.000 0.405 151 L N -0.439 120.983 121.223 0.332 0.000 2.298 151 L HA -0.027 4.311 4.340 -0.003 0.000 0.209 151 L C 2.711 179.706 176.870 0.208 0.000 1.084 151 L CA 0.845 55.828 54.840 0.238 0.000 0.816 151 L CB -0.382 41.790 42.059 0.188 0.000 0.967 151 L HN 0.300 nan 8.230 nan 0.000 0.460 152 S N -0.419 115.426 115.700 0.242 0.000 2.399 152 S HA -0.246 4.222 4.470 -0.003 0.000 0.231 152 S C 2.052 176.814 174.600 0.270 0.000 1.022 152 S CA 1.232 59.560 58.200 0.214 0.000 0.983 152 S CB -0.729 62.581 63.200 0.184 0.000 0.803 152 S HN 0.611 nan 8.310 nan 0.000 0.480 153 H N 2.217 121.405 119.070 0.195 0.000 2.457 153 H HA 0.112 4.666 4.556 -0.002 0.000 0.294 153 H C 1.871 177.335 175.328 0.227 0.000 1.064 153 H CA 1.266 57.443 56.048 0.215 0.000 1.330 153 H CB -0.657 29.208 29.762 0.170 0.000 1.395 153 H HN 0.454 nan 8.280 nan 0.000 0.541 154 L N 0.581 121.679 121.223 -0.209 0.000 2.156 154 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 154 L C 2.042 178.925 176.870 0.022 0.000 1.095 154 L CA 1.017 55.754 54.840 -0.172 0.000 0.770 154 L CB -0.270 41.701 42.059 -0.146 0.000 0.914 154 L HN 0.123 nan 8.230 nan 0.000 0.439 155 D N -0.435 120.024 120.400 0.098 0.000 2.117 155 D HA -0.214 4.425 4.640 -0.003 0.000 0.198 155 D C 1.753 178.157 176.300 0.173 0.000 0.982 155 D CA 1.014 55.086 54.000 0.119 0.000 0.828 155 D CB -0.199 40.672 40.800 0.119 0.000 0.967 155 D HN 0.392 nan 8.370 nan 0.000 0.464 156 W N 1.687 123.019 121.300 0.052 0.000 2.335 156 W HA -0.227 4.432 4.660 -0.002 0.000 0.311 156 W C 2.108 178.676 176.519 0.082 0.000 1.213 156 W CA 1.319 58.713 57.345 0.081 0.000 1.274 156 W CB -0.358 29.186 29.460 0.140 0.000 1.148 156 W HN -0.242 nan 8.180 nan 0.000 0.498 157 V N 1.397 121.451 119.914 0.233 0.000 2.332 157 V HA -0.377 3.742 4.120 -0.003 0.000 0.248 157 V C 2.305 178.241 176.094 -0.264 0.000 1.055 157 V CA 2.333 64.590 62.300 -0.073 0.000 1.038 157 V CB -1.333 30.479 31.823 -0.019 0.000 0.651 157 V HN 0.349 nan 8.190 nan 0.000 0.450 158 N N 0.966 119.603 118.700 -0.106 0.000 2.039 158 N HA -0.176 4.562 4.740 -0.003 0.000 0.193 158 N C 1.657 177.180 175.510 0.021 0.000 1.044 158 N CA 1.974 54.999 53.050 -0.042 0.000 0.847 158 N CB -0.494 38.028 38.487 0.059 0.000 1.030 158 N HN 0.417 nan 8.380 nan 0.000 0.422 159 N N -0.055 118.659 118.700 0.022 0.000 2.104 159 N HA -0.162 4.576 4.740 -0.003 0.000 0.190 159 N C 1.588 177.100 175.510 0.003 0.000 1.024 159 N CA 0.621 53.694 53.050 0.038 0.000 0.853 159 N CB -0.602 37.883 38.487 -0.002 0.000 1.008 159 N HN 0.263 nan 8.380 nan 0.000 0.424 160 F N 2.049 121.750 119.950 -0.416 0.000 2.069 160 F HA -0.097 4.428 4.527 -0.003 0.000 0.298 160 F C 2.329 177.920 175.800 -0.348 0.000 1.113 160 F CA 1.562 59.256 58.000 -0.510 0.000 1.214 160 F CB -1.132 37.221 39.000 -1.077 0.000 0.978 160 F HN -0.017 nan 8.300 nan 0.000 0.474 161 G N -1.125 107.359 108.800 -0.526 0.000 2.459 161 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.217 161 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.217 161 G C 1.536 176.471 174.900 0.059 0.000 1.183 161 G CA 0.946 45.720 45.100 -0.543 0.000 0.776 161 G HN 0.435 nan 8.290 nan 0.000 0.552 162 Y N 1.046 121.371 120.300 0.042 0.000 2.483 162 Y HA -0.037 4.512 4.550 -0.003 0.000 0.291 162 Y C 3.045 178.981 175.900 0.060 0.000 1.143 162 Y CA 1.025 59.169 58.100 0.074 0.000 1.289 162 Y CB -0.167 38.301 38.460 0.013 0.000 0.983 162 Y HN 0.294 nan 8.280 nan 0.000 0.556 163 Q N -1.492 118.417 119.800 0.183 0.000 2.291 163 Q HA -0.185 4.154 4.340 -0.003 0.000 0.206 163 Q C 0.343 176.132 176.000 -0.351 0.000 0.976 163 Q CA 1.199 56.945 55.803 -0.095 0.000 0.875 163 Q CB -0.095 28.537 28.738 -0.177 0.000 0.927 163 Q HN 0.609 nan 8.270 nan 0.000 0.450 164 Y N -0.879 119.590 120.300 0.282 0.000 2.681 164 Y HA 0.208 4.757 4.550 -0.003 0.000 0.267 164 Y C 0.918 176.977 175.900 0.265 0.000 1.166 164 Y CA -0.196 58.067 58.100 0.272 0.000 1.209 164 Y CB 0.311 39.049 38.460 0.464 0.000 1.161 164 Y HN 0.005 nan 8.280 nan 0.000 0.534 165 L N -1.661 119.729 121.223 0.279 0.000 3.153 165 L HA -0.420 3.918 4.340 -0.003 0.000 0.369 165 L C 0.257 177.289 176.870 0.271 0.000 3.110 165 L CA 1.667 56.654 54.840 0.244 0.000 2.423 165 L CB -0.858 41.291 42.059 0.151 0.000 2.474 165 L HN 0.363 nan 8.230 nan 0.000 0.797 166 N N -0.730 118.124 118.700 0.256 0.000 2.607 166 N HA 0.113 4.851 4.740 -0.003 0.000 0.271 166 N C -0.008 175.717 175.510 0.358 0.000 1.142 166 N CA -0.426 52.760 53.050 0.228 0.000 0.810 166 N CB 0.833 39.417 38.487 0.161 0.000 1.306 166 N HN 0.441 nan 8.380 nan 0.000 0.536 167 W N 3.067 124.350 121.300 -0.030 0.000 2.421 167 W HA -0.103 4.555 4.660 -0.003 0.000 0.270 167 W C 0.486 176.867 176.519 -0.231 0.000 1.233 167 W CA 1.201 58.459 57.345 -0.145 0.000 1.226 167 W CB 0.149 29.336 29.460 -0.454 0.000 1.121 167 W HN 0.761 nan 8.180 nan 0.000 0.579 168 H N -1.580 117.584 119.070 0.157 0.000 2.489 168 H HA -0.210 4.345 4.556 -0.003 0.000 0.295 168 H C 1.173 176.576 175.328 0.124 0.000 1.082 168 H CA 1.954 58.088 56.048 0.143 0.000 1.295 168 H CB -0.251 29.614 29.762 0.171 0.000 1.380 168 H HN 0.086 nan 8.280 nan 0.000 0.548 169 Y N 0.085 120.477 120.300 0.155 0.000 2.490 169 Y HA 0.006 4.554 4.550 -0.003 0.000 0.281 169 Y C 1.007 177.017 175.900 0.183 0.000 1.174 169 Y CA -0.390 57.859 58.100 0.248 0.000 1.295 169 Y CB -0.137 38.563 38.460 0.399 0.000 1.062 169 Y HN 0.149 nan 8.280 nan 0.000 0.522 170 N N 2.861 121.389 118.700 -0.286 0.000 2.452 170 N HA -0.021 4.717 4.740 -0.003 0.000 0.266 170 N C -1.719 173.335 175.510 -0.761 0.000 1.209 170 N CA -1.512 50.767 53.050 -1.284 0.000 0.929 170 N CB 1.183 38.297 38.487 -2.290 0.000 1.063 170 N HN 0.040 nan 8.380 nan 0.000 0.472 171 P HA -0.058 nan 4.420 nan 0.000 0.217 171 P C 1.144 178.226 177.300 -0.363 0.000 1.150 171 P CA 1.138 64.013 63.100 -0.375 0.000 0.832 171 P CB 0.017 31.331 31.700 -0.642 0.000 0.787 172 G N -0.812 107.670 108.800 -0.531 0.000 2.422 172 G HA2 -0.254 3.705 3.960 -0.003 0.000 0.218 172 G HA3 -0.254 3.705 3.960 -0.003 0.000 0.218 172 G C 1.746 176.524 174.900 -0.204 0.000 1.140 172 G CA 0.468 45.391 45.100 -0.295 0.000 0.775 172 G HN 0.337 nan 8.290 nan 0.000 0.545 173 H N 0.172 118.973 119.070 -0.448 0.000 2.357 173 H HA 0.033 4.588 4.556 -0.003 0.000 0.301 173 H C 2.599 177.816 175.328 -0.185 0.000 1.082 173 H CA 1.438 57.306 56.048 -0.299 0.000 1.342 173 H CB 0.035 29.503 29.762 -0.491 0.000 1.389 173 H HN 0.304 nan 8.280 nan 0.000 0.511 174 M N -0.355 119.161 119.600 -0.140 0.000 2.108 174 M HA -0.188 4.290 4.480 -0.003 0.000 0.261 174 M C 2.833 179.032 176.300 -0.168 0.000 1.066 174 M CA 1.746 56.962 55.300 -0.140 0.000 1.107 174 M CB -0.163 32.400 32.600 -0.062 0.000 1.356 174 M HN 0.140 nan 8.290 nan 0.000 0.406 175 S N -0.557 115.077 115.700 -0.109 0.000 2.348 175 S HA -0.181 4.287 4.470 -0.003 0.000 0.221 175 S C 2.080 176.709 174.600 0.048 0.000 1.033 175 S CA 1.970 60.149 58.200 -0.034 0.000 1.010 175 S CB -0.409 62.822 63.200 0.051 0.000 0.891 175 S HN 0.480 nan 8.310 nan 0.000 0.442 176 S N 0.068 115.773 115.700 0.007 0.000 2.365 176 S HA -0.114 4.355 4.470 -0.003 0.000 0.225 176 S C 1.854 176.384 174.600 -0.117 0.000 1.039 176 S CA 1.795 60.007 58.200 0.020 0.000 1.033 176 S CB -0.734 62.446 63.200 -0.033 0.000 0.887 176 S HN 0.438 nan 8.310 nan 0.000 0.447 177 V N 1.235 120.931 119.914 -0.364 0.000 2.295 177 V HA -0.127 3.991 4.120 -0.003 0.000 0.246 177 V C 2.621 178.341 176.094 -0.623 0.000 1.049 177 V CA 2.166 64.103 62.300 -0.606 0.000 1.024 177 V CB -1.069 30.320 31.823 -0.724 0.000 0.648 177 V HN 0.486 nan 8.190 nan 0.000 0.447 178 S N -0.227 115.232 115.700 -0.403 0.000 2.383 178 S HA -0.175 4.293 4.470 -0.003 0.000 0.229 178 S C 1.763 176.219 174.600 -0.240 0.000 1.030 178 S CA 1.738 59.754 58.200 -0.307 0.000 1.002 178 S CB -0.444 62.557 63.200 -0.332 0.000 0.829 178 S HN 0.523 nan 8.310 nan 0.000 0.467 179 F N 0.982 120.858 119.950 -0.124 0.000 2.206 179 F HA 0.060 4.585 4.527 -0.003 0.000 0.298 179 F C 2.004 177.774 175.800 -0.049 0.000 1.090 179 F CA 0.274 58.229 58.000 -0.075 0.000 1.323 179 F CB -0.607 38.331 39.000 -0.104 0.000 1.028 179 F HN 0.139 nan 8.300 nan 0.000 0.492 180 L N -0.870 120.393 121.223 0.067 0.000 2.012 180 L HA -0.227 4.112 4.340 -0.003 0.000 0.210 180 L C 2.184 179.183 176.870 0.215 0.000 1.073 180 L CA 1.858 56.740 54.840 0.070 0.000 0.748 180 L CB -0.826 41.216 42.059 -0.029 0.000 0.891 180 L HN -0.050 nan 8.230 nan 0.000 0.431 181 F N -1.254 118.707 119.950 0.019 0.000 2.084 181 F HA -0.120 4.405 4.527 -0.003 0.000 0.296 181 F C 2.685 178.489 175.800 0.007 0.000 1.111 181 F CA 1.361 59.363 58.000 0.004 0.000 1.224 181 F CB -1.471 37.516 39.000 -0.022 0.000 0.991 181 F HN -0.014 nan 8.300 nan 0.000 0.471 182 V N 0.807 120.840 119.914 0.199 0.000 2.490 182 V HA -0.266 3.852 4.120 -0.003 0.000 0.250 182 V C 2.325 178.488 176.094 0.115 0.000 1.061 182 V CA 2.204 64.569 62.300 0.109 0.000 1.064 182 V CB -0.567 31.281 31.823 0.041 0.000 0.670 182 V HN 0.454 nan 8.190 nan 0.000 0.461 183 N N 0.169 118.954 118.700 0.141 0.000 2.120 183 N HA -0.159 4.580 4.740 -0.003 0.000 0.188 183 N C 1.859 177.427 175.510 0.096 0.000 1.024 183 N CA 1.750 54.869 53.050 0.116 0.000 0.852 183 N CB -0.093 38.457 38.487 0.106 0.000 1.003 183 N HN 0.539 nan 8.380 nan 0.000 0.424 184 A N 1.795 124.683 122.820 0.112 0.000 1.898 184 A HA -0.108 4.211 4.320 -0.003 0.000 0.216 184 A C 2.301 179.928 177.584 0.072 0.000 1.181 184 A CA 1.133 53.225 52.037 0.092 0.000 0.620 184 A CB -0.636 18.428 19.000 0.106 0.000 0.819 184 A HN 0.435 nan 8.150 nan 0.000 0.442 185 M N 0.125 119.768 119.600 0.071 0.000 2.086 185 M HA -0.154 4.324 4.480 -0.003 0.000 0.261 185 M C 2.236 178.574 176.300 0.064 0.000 1.067 185 M CA 2.128 57.462 55.300 0.056 0.000 1.116 185 M CB -0.727 31.902 32.600 0.048 0.000 1.348 185 M HN 0.401 nan 8.290 nan 0.000 0.407 186 A N 0.385 123.242 122.820 0.061 0.000 1.930 186 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 186 A C 2.032 179.659 177.584 0.071 0.000 1.175 186 A CA 1.354 53.419 52.037 0.045 0.000 0.627 186 A CB -0.928 18.088 19.000 0.027 0.000 0.815 186 A HN 0.558 nan 8.150 nan 0.000 0.443 187 L N 0.180 121.449 121.223 0.077 0.000 2.046 187 L HA -0.030 4.309 4.340 -0.003 0.000 0.208 187 L C 2.402 179.330 176.870 0.097 0.000 1.077 187 L CA 2.301 57.200 54.840 0.098 0.000 0.747 187 L CB -1.102 41.005 42.059 0.080 0.000 0.896 187 L HN 0.301 nan 8.230 nan 0.000 0.432 188 G N -0.646 108.200 108.800 0.077 0.000 2.422 188 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.218 188 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.218 188 G C 1.618 176.569 174.900 0.085 0.000 1.146 188 G CA 1.046 46.185 45.100 0.065 0.000 0.769 188 G HN 0.428 nan 8.290 nan 0.000 0.547 189 L N -0.550 120.746 121.223 0.123 0.000 2.056 189 L HA -0.059 4.280 4.340 -0.003 0.000 0.207 189 L C 2.650 179.647 176.870 0.212 0.000 1.078 189 L CA 1.480 56.442 54.840 0.204 0.000 0.749 189 L CB -0.464 41.724 42.059 0.214 0.000 0.901 189 L HN 0.301 nan 8.230 nan 0.000 0.433 190 H N -0.014 119.088 119.070 0.054 0.000 2.299 190 H HA -0.082 4.472 4.556 -0.003 0.000 0.302 190 H C 2.069 177.416 175.328 0.032 0.000 1.078 190 H CA 1.620 57.682 56.048 0.023 0.000 1.323 190 H CB -0.439 29.285 29.762 -0.063 0.000 1.381 190 H HN 0.171 nan 8.280 nan 0.000 0.498 191 G N -0.586 108.137 108.800 -0.128 0.000 2.440 191 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.218 191 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.218 191 G C 1.973 176.798 174.900 -0.126 0.000 1.154 191 G CA 0.756 45.757 45.100 -0.165 0.000 0.767 191 G HN 0.609 nan 8.290 nan 0.000 0.552 192 G N 0.666 109.432 108.800 -0.057 0.000 2.418 192 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.217 192 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.217 192 G C 1.741 176.579 174.900 -0.104 0.000 1.158 192 G CA 1.053 46.117 45.100 -0.059 0.000 0.771 192 G HN 0.417 nan 8.290 nan 0.000 0.545 193 L N 0.750 121.932 121.223 -0.070 0.000 2.017 193 L HA 0.023 4.361 4.340 -0.003 0.000 0.208 193 L C 2.591 179.395 176.870 -0.110 0.000 1.073 193 L CA 1.327 56.114 54.840 -0.087 0.000 0.745 193 L CB -0.354 41.784 42.059 0.131 0.000 0.894 193 L HN 0.087 nan 8.230 nan 0.000 0.432 194 I N -0.412 120.067 120.570 -0.151 0.000 2.208 194 I HA -0.304 3.865 4.170 -0.003 0.000 0.245 194 I C 2.545 178.599 176.117 -0.105 0.000 1.097 194 I CA 1.559 62.778 61.300 -0.134 0.000 1.363 194 I CB -1.182 36.695 38.000 -0.205 0.000 1.051 194 I HN 0.332 nan 8.210 nan 0.000 0.413 195 L N 0.536 121.693 121.223 -0.111 0.000 2.109 195 L HA -0.157 4.181 4.340 -0.003 0.000 0.207 195 L C 2.744 179.558 176.870 -0.093 0.000 1.086 195 L CA 1.397 56.185 54.840 -0.087 0.000 0.760 195 L CB -0.615 41.400 42.059 -0.074 0.000 0.910 195 L HN 0.314 nan 8.230 nan 0.000 0.437 196 S N -0.688 114.939 115.700 -0.122 0.000 2.399 196 S HA -0.118 4.351 4.470 -0.003 0.000 0.231 196 S C 1.845 176.366 174.600 -0.132 0.000 1.022 196 S CA 1.112 59.226 58.200 -0.144 0.000 0.983 196 S CB -0.573 62.490 63.200 -0.229 0.000 0.803 196 S HN 0.177 nan 8.310 nan 0.000 0.480 197 V N 1.823 121.666 119.914 -0.119 0.000 2.407 197 V HA 0.142 4.260 4.120 -0.003 0.000 0.245 197 V C 2.991 179.028 176.094 -0.096 0.000 1.041 197 V CA 1.408 63.643 62.300 -0.108 0.000 1.040 197 V CB -1.080 30.700 31.823 -0.073 0.000 0.671 197 V HN 0.657 nan 8.190 nan 0.000 0.455 198 A N -0.278 122.496 122.820 -0.076 0.000 2.123 198 A HA 0.045 4.363 4.320 -0.003 0.000 0.214 198 A C 1.080 178.628 177.584 -0.059 0.000 1.152 198 A CA 0.673 52.673 52.037 -0.061 0.000 0.728 198 A CB -0.153 18.818 19.000 -0.048 0.000 0.814 198 A HN 0.586 nan 8.150 nan 0.000 0.464 199 N N 0.204 118.865 118.700 -0.066 0.000 2.723 199 N HA 0.151 4.889 4.740 -0.003 0.000 0.290 199 N C -2.304 173.168 175.510 -0.064 0.000 1.882 199 N CA -0.760 52.256 53.050 -0.057 0.000 0.851 199 N CB 1.047 39.505 38.487 -0.049 0.000 1.234 199 N HN 0.268 nan 8.380 nan 0.000 0.491 200 P HA -0.002 nan 4.420 nan 0.000 0.225 200 P C 0.789 178.058 177.300 -0.052 0.000 1.148 200 P CA 1.063 64.120 63.100 -0.070 0.000 0.779 200 P CB 0.622 32.273 31.700 -0.081 0.000 0.780 201 G N -0.988 107.786 108.800 -0.043 0.000 2.603 201 G HA2 0.256 4.214 3.960 -0.003 0.000 0.686 201 G HA3 0.256 4.214 3.960 -0.003 0.000 0.686 201 G C -0.075 174.808 174.900 -0.028 0.000 1.286 201 G CA 0.117 45.197 45.100 -0.033 0.000 0.871 201 G HN 0.525 nan 8.290 nan 0.000 0.568 202 D N -1.615 118.772 120.400 -0.022 0.000 3.452 202 D HA 0.282 4.921 4.640 -0.003 0.000 0.164 202 D C 2.179 178.468 176.300 -0.018 0.000 1.074 202 D CA 2.858 56.847 54.000 -0.018 0.000 1.069 202 D CB -1.108 39.682 40.800 -0.016 0.000 0.527 202 D HN 2.477 nan 8.370 nan 0.000 0.558 203 G N 0.187 108.976 108.800 -0.017 0.000 4.644 203 G HA2 0.481 4.440 3.960 -0.003 0.000 0.307 203 G HA3 0.481 4.440 3.960 -0.003 0.000 0.307 203 G C -0.680 174.207 174.900 -0.022 0.000 1.331 203 G CA 0.888 45.977 45.100 -0.018 0.000 1.059 203 G HN 0.659 nan 8.290 nan 0.000 0.590 204 D N 0.774 121.157 120.400 -0.028 0.000 2.329 204 D HA 0.233 4.871 4.640 -0.003 0.000 0.246 204 D C 0.487 176.762 176.300 -0.043 0.000 1.111 204 D CA 0.037 54.017 54.000 -0.033 0.000 0.941 204 D CB 1.370 42.147 40.800 -0.038 0.000 1.169 204 D HN 0.070 nan 8.370 nan 0.000 0.441 205 K N 0.249 120.620 120.400 -0.048 0.000 2.401 205 K HA 0.186 4.505 4.320 -0.003 0.000 0.278 205 K C -0.278 176.269 176.600 -0.087 0.000 1.018 205 K CA -0.511 55.741 56.287 -0.057 0.000 0.981 205 K CB 0.754 33.222 32.500 -0.053 0.000 0.933 205 K HN 0.131 nan 8.250 nan 0.000 0.477 206 V N 4.606 124.474 119.914 -0.078 0.000 2.720 206 V HA -0.115 4.004 4.120 -0.003 0.000 0.307 206 V C 0.901 176.908 176.094 -0.145 0.000 1.071 206 V CA 0.577 62.820 62.300 -0.096 0.000 1.199 206 V CB 0.217 32.001 31.823 -0.064 0.000 0.900 206 V HN 0.680 nan 8.190 nan 0.000 0.494 207 K N 2.698 122.971 120.400 -0.211 0.000 2.836 207 K HA 0.610 4.929 4.320 -0.003 0.000 0.300 207 K C 0.237 176.747 176.600 -0.150 0.000 1.004 207 K CA -0.211 55.857 56.287 -0.365 0.000 1.140 207 K CB 0.673 32.748 32.500 -0.709 0.000 1.458 207 K HN 0.887 nan 8.250 nan 0.000 0.550 208 T N -4.299 110.233 114.554 -0.037 0.000 2.865 208 T HA 0.554 4.903 4.350 -0.003 0.000 0.294 208 T C 1.032 175.809 174.700 0.129 0.000 1.119 208 T CA -0.301 61.863 62.100 0.107 0.000 1.007 208 T CB 1.596 70.595 68.868 0.219 0.000 1.225 208 T HN 0.339 nan 8.240 nan 0.000 0.515 209 A N 0.641 123.517 122.820 0.092 0.000 1.927 209 A HA -0.149 4.169 4.320 -0.003 0.000 0.220 209 A C 2.003 179.642 177.584 0.092 0.000 1.185 209 A CA 2.349 54.436 52.037 0.083 0.000 0.639 209 A CB -1.231 17.804 19.000 0.059 0.000 0.820 209 A HN 0.945 nan 8.150 nan 0.000 0.451 210 E N -1.018 119.236 120.200 0.091 0.000 2.106 210 E HA -0.141 4.208 4.350 -0.003 0.000 0.192 210 E C 1.834 178.451 176.600 0.028 0.000 0.984 210 E CA 1.469 57.893 56.400 0.039 0.000 0.806 210 E CB -0.370 29.327 29.700 -0.005 0.000 0.750 210 E HN 0.822 nan 8.360 nan 0.000 0.458 211 H N 0.491 119.576 119.070 0.026 0.000 2.387 211 H HA -0.046 4.509 4.556 -0.003 0.000 0.299 211 H C 1.765 177.125 175.328 0.053 0.000 1.090 211 H CA 1.511 57.577 56.048 0.030 0.000 1.332 211 H CB 0.054 29.823 29.762 0.012 0.000 1.386 211 H HN 0.224 nan 8.280 nan 0.000 0.516 212 E N 0.200 120.507 120.200 0.178 0.000 2.058 212 E HA -0.175 4.174 4.350 -0.003 0.000 0.194 212 E C 1.772 178.487 176.600 0.191 0.000 0.997 212 E CA 1.061 57.560 56.400 0.164 0.000 0.801 212 E CB 0.007 29.799 29.700 0.153 0.000 0.746 212 E HN 0.486 nan 8.360 nan 0.000 0.450 213 N N 0.652 119.428 118.700 0.127 0.000 2.244 213 N HA -0.156 4.583 4.740 -0.003 0.000 0.183 213 N C 1.863 177.416 175.510 0.071 0.000 1.016 213 N CA 0.831 53.935 53.050 0.091 0.000 0.866 213 N CB -0.167 38.337 38.487 0.028 0.000 0.980 213 N HN 0.097 nan 8.380 nan 0.000 0.430 214 Q N 0.196 120.023 119.800 0.046 0.000 2.124 214 Q HA -0.128 4.210 4.340 -0.003 0.000 0.202 214 Q C 1.856 177.859 176.000 0.006 0.000 0.977 214 Q CA 1.211 57.017 55.803 0.005 0.000 0.850 214 Q CB -0.477 28.234 28.738 -0.046 0.000 0.901 214 Q HN 0.451 nan 8.270 nan 0.000 0.429 215 Y N -0.546 119.710 120.300 -0.073 0.000 2.070 215 Y HA -0.248 4.300 4.550 -0.002 0.000 0.280 215 Y C 1.514 177.265 175.900 -0.248 0.000 1.148 215 Y CA 2.031 60.015 58.100 -0.193 0.000 1.125 215 Y CB -0.442 37.834 38.460 -0.306 0.000 0.975 215 Y HN 0.179 nan 8.280 nan 0.000 0.492 216 F N 0.095 120.056 119.950 0.018 0.000 2.259 216 F HA -0.042 4.484 4.527 -0.003 0.000 0.298 216 F C 2.450 178.189 175.800 -0.101 0.000 1.088 216 F CA 1.290 59.252 58.000 -0.064 0.000 1.358 216 F CB -0.536 38.481 39.000 0.028 0.000 1.040 216 F HN -0.063 nan 8.300 nan 0.000 0.505 217 R N 0.133 120.671 120.500 0.063 0.000 2.081 217 R HA -0.158 4.180 4.340 -0.003 0.000 0.235 217 R C 1.743 178.028 176.300 -0.025 0.000 1.131 217 R CA 1.655 57.768 56.100 0.021 0.000 0.960 217 R CB -0.482 29.820 30.300 0.003 0.000 0.856 217 R HN 0.188 nan 8.270 nan 0.000 0.436 218 D N -0.204 120.136 120.400 -0.099 0.000 2.097 218 D HA -0.111 4.527 4.640 -0.003 0.000 0.195 218 D C 1.922 178.125 176.300 -0.161 0.000 0.989 218 D CA 1.063 54.981 54.000 -0.136 0.000 0.827 218 D CB -0.081 40.607 40.800 -0.185 0.000 0.966 218 D HN -0.011 nan 8.370 nan 0.000 0.456 219 V N 0.261 120.017 119.914 -0.264 0.000 2.407 219 V HA -0.107 4.012 4.120 -0.003 0.000 0.245 219 V C 2.161 178.229 176.094 -0.044 0.000 1.041 219 V CA 1.603 63.771 62.300 -0.221 0.000 1.040 219 V CB -0.032 31.549 31.823 -0.403 0.000 0.671 219 V HN 0.220 nan 8.190 nan 0.000 0.455 220 V N -3.098 116.843 119.914 0.044 0.000 3.432 220 V HA 0.685 4.803 4.120 -0.003 0.000 0.298 220 V C 1.267 177.420 176.094 0.098 0.000 1.464 220 V CA 0.606 62.961 62.300 0.091 0.000 1.046 220 V CB -0.059 31.852 31.823 0.147 0.000 0.887 220 V HN 0.690 nan 8.190 nan 0.000 0.441 221 G N -0.207 108.644 108.800 0.085 0.000 2.143 221 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.249 221 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.249 221 G C -0.350 174.662 174.900 0.186 0.000 0.981 221 G CA 0.652 45.809 45.100 0.095 0.000 0.665 221 G HN 1.406 nan 8.290 nan 0.000 0.528 222 Y N -0.113 120.212 120.300 0.042 0.000 2.474 222 Y HA 0.596 5.144 4.550 -0.003 0.000 0.326 222 Y C -0.972 174.967 175.900 0.065 0.000 1.160 222 Y CA -0.724 57.397 58.100 0.035 0.000 1.056 222 Y CB 1.636 40.100 38.460 0.008 0.000 1.330 222 Y HN 0.523 nan 8.280 nan 0.000 0.447 223 S N 6.725 121.913 115.700 -0.853 0.000 2.605 223 S HA 0.420 4.889 4.470 -0.003 0.000 0.308 223 S C 0.491 174.507 174.600 -0.974 0.000 1.113 223 S CA -0.654 57.175 58.200 -0.619 0.000 1.049 223 S CB 0.856 63.949 63.200 -0.179 0.000 1.001 223 S HN 0.883 nan 8.310 nan 0.000 0.480 224 I N 4.391 124.589 120.570 -0.619 0.000 2.439 224 I HA 0.240 4.409 4.170 -0.003 0.000 0.251 224 I C 0.929 176.960 176.117 -0.142 0.000 1.139 224 I CA 1.549 62.681 61.300 -0.280 0.000 1.438 224 I CB -0.191 37.790 38.000 -0.031 0.000 1.085 224 I HN 0.944 nan 8.210 nan 0.000 0.427 225 G N -1.127 107.604 108.800 -0.115 0.000 2.459 225 G HA2 0.004 3.962 3.960 -0.003 0.000 0.685 225 G HA3 0.004 3.962 3.960 -0.003 0.000 0.685 225 G C 0.147 175.055 174.900 0.014 0.000 1.303 225 G CA -0.290 44.790 45.100 -0.033 0.000 0.907 225 G HN 0.318 nan 8.290 nan 0.000 0.632 226 A N -0.260 122.597 122.820 0.062 0.000 1.897 226 A HA 0.298 4.617 4.320 -0.003 0.000 0.215 226 A C 2.502 180.206 177.584 0.199 0.000 1.181 226 A CA 2.611 54.729 52.037 0.134 0.000 0.620 226 A CB -0.331 18.745 19.000 0.127 0.000 0.821 226 A HN 1.765 nan 8.150 nan 0.000 0.443 227 L N -0.076 121.217 121.223 0.116 0.000 2.072 227 L HA -0.032 4.306 4.340 -0.003 0.000 0.205 227 L C 2.417 179.357 176.870 0.117 0.000 1.079 227 L CA 2.492 57.397 54.840 0.109 0.000 0.752 227 L CB -0.579 41.497 42.059 0.028 0.000 0.906 227 L HN 0.265 nan 8.230 nan 0.000 0.436 228 S N -0.283 115.446 115.700 0.048 0.000 2.399 228 S HA -0.138 4.331 4.470 -0.003 0.000 0.231 228 S C 1.863 176.440 174.600 -0.038 0.000 1.022 228 S CA 1.344 59.548 58.200 0.007 0.000 0.983 228 S CB -0.513 62.687 63.200 -0.001 0.000 0.803 228 S HN 0.465 nan 8.310 nan 0.000 0.480 229 I N 1.749 122.255 120.570 -0.107 0.000 2.614 229 I HA -0.114 4.055 4.170 -0.003 0.000 0.258 229 I C 1.599 177.478 176.117 -0.397 0.000 1.189 229 I CA 1.262 62.394 61.300 -0.281 0.000 1.462 229 I CB -0.475 37.268 38.000 -0.429 0.000 1.092 229 I HN 0.229 nan 8.210 nan 0.000 0.442 230 H N -0.502 118.462 119.070 -0.177 0.000 2.372 230 H HA 0.038 4.593 4.556 -0.002 0.000 0.301 230 H C 2.353 177.649 175.328 -0.054 0.000 1.065 230 H CA 1.559 57.529 56.048 -0.130 0.000 1.364 230 H CB -0.194 29.505 29.762 -0.104 0.000 1.406 230 H HN 0.183 nan 8.280 nan 0.000 0.521 231 R N 0.451 120.992 120.500 0.068 0.000 2.081 231 R HA -0.129 4.209 4.340 -0.003 0.000 0.235 231 R C 1.981 178.321 176.300 0.065 0.000 1.131 231 R CA 1.179 57.314 56.100 0.058 0.000 0.960 231 R CB -0.277 30.040 30.300 0.029 0.000 0.856 231 R HN 0.263 nan 8.270 nan 0.000 0.436 232 L N 0.207 121.439 121.223 0.016 0.000 2.027 232 L HA 0.027 4.366 4.340 -0.003 0.000 0.206 232 L C 2.167 179.110 176.870 0.122 0.000 1.074 232 L CA 2.293 57.166 54.840 0.056 0.000 0.745 232 L CB -1.005 41.052 42.059 -0.003 0.000 0.898 232 L HN 0.239 nan 8.230 nan 0.000 0.433 233 G N -0.229 108.583 108.800 0.019 0.000 2.440 233 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 233 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 233 G C 1.585 176.525 174.900 0.068 0.000 1.154 233 G CA 1.053 46.167 45.100 0.024 0.000 0.767 233 G HN 0.425 nan 8.290 nan 0.000 0.552 234 L N -0.233 121.041 121.223 0.084 0.000 2.083 234 L HA 0.082 4.420 4.340 -0.003 0.000 0.209 234 L C 2.422 179.352 176.870 0.099 0.000 1.083 234 L CA 1.767 56.662 54.840 0.091 0.000 0.752 234 L CB -0.691 41.436 42.059 0.114 0.000 0.899 234 L HN 0.253 nan 8.230 nan 0.000 0.433 235 F N -0.674 119.272 119.950 -0.007 0.000 2.146 235 F HA -0.155 4.370 4.527 -0.003 0.000 0.298 235 F C 1.990 177.745 175.800 -0.074 0.000 1.096 235 F CA 1.646 59.627 58.000 -0.031 0.000 1.275 235 F CB -0.179 38.823 39.000 0.003 0.000 1.008 235 F HN 0.046 nan 8.300 nan 0.000 0.480 236 L N -0.013 121.270 121.223 0.101 0.000 2.027 236 L HA -0.144 4.194 4.340 -0.003 0.000 0.206 236 L C 2.858 179.674 176.870 -0.090 0.000 1.074 236 L CA 1.120 56.013 54.840 0.087 0.000 0.745 236 L CB -1.289 40.931 42.059 0.269 0.000 0.898 236 L HN 0.253 nan 8.230 nan 0.000 0.433 237 A N -0.333 122.450 122.820 -0.063 0.000 1.858 237 A HA -0.210 4.108 4.320 -0.003 0.000 0.216 237 A C 2.510 179.957 177.584 -0.230 0.000 1.190 237 A CA 2.165 54.136 52.037 -0.110 0.000 0.617 237 A CB -0.799 18.164 19.000 -0.061 0.000 0.827 237 A HN 0.361 nan 8.150 nan 0.000 0.443 238 S N 0.404 115.972 115.700 -0.219 0.000 2.374 238 S HA -0.208 4.260 4.470 -0.003 0.000 0.227 238 S C 1.655 176.059 174.600 -0.327 0.000 1.037 238 S CA 1.859 59.924 58.200 -0.225 0.000 1.024 238 S CB -0.604 62.495 63.200 -0.167 0.000 0.861 238 S HN 0.746 nan 8.310 nan 0.000 0.456 239 N N 0.805 119.129 118.700 -0.627 0.000 2.550 239 N HA 0.161 4.899 4.740 -0.003 0.000 0.186 239 N C 1.330 176.479 175.510 -0.602 0.000 1.110 239 N CA 0.254 52.763 53.050 -0.902 0.000 0.912 239 N CB -0.259 37.064 38.487 -1.940 0.000 0.968 239 N HN 0.392 nan 8.380 nan 0.000 0.448 240 I N -0.265 120.119 120.570 -0.311 0.000 2.163 240 I HA -0.282 3.886 4.170 -0.003 0.000 0.243 240 I C 1.124 177.376 176.117 0.225 0.000 1.085 240 I CA 1.192 62.480 61.300 -0.020 0.000 1.347 240 I CB -0.152 37.782 38.000 -0.111 0.000 1.044 240 I HN 0.154 nan 8.210 nan 0.000 0.408 241 F N 0.018 119.958 119.950 -0.017 0.000 2.505 241 F HA 0.148 4.674 4.527 -0.003 0.000 0.289 241 F C 2.188 178.064 175.800 0.128 0.000 1.101 241 F CA 0.391 58.436 58.000 0.075 0.000 1.446 241 F CB -0.975 38.098 39.000 0.121 0.000 1.123 241 F HN -0.061 nan 8.300 nan 0.000 0.564 242 L N -0.020 121.336 121.223 0.222 0.000 2.083 242 L HA -0.200 4.139 4.340 -0.003 0.000 0.209 242 L C 2.509 179.547 176.870 0.280 0.000 1.083 242 L CA 1.976 56.932 54.840 0.192 0.000 0.752 242 L CB -1.030 41.026 42.059 -0.006 0.000 0.899 242 L HN 0.229 nan 8.230 nan 0.000 0.433 243 T N -3.850 110.791 114.554 0.144 0.000 2.937 243 T HA -0.000 4.348 4.350 -0.003 0.000 0.260 243 T C 2.000 176.852 174.700 0.253 0.000 1.051 243 T CA 0.676 62.895 62.100 0.198 0.000 1.141 243 T CB -0.713 68.208 68.868 0.088 0.000 0.879 243 T HN 0.316 nan 8.240 nan 0.000 0.459 244 G N 1.736 110.657 108.800 0.201 0.000 2.469 244 G HA2 -0.076 3.883 3.960 -0.003 0.000 0.219 244 G HA3 -0.076 3.883 3.960 -0.003 0.000 0.219 244 G C 1.960 176.949 174.900 0.148 0.000 1.150 244 G CA 1.106 46.302 45.100 0.159 0.000 0.763 244 G HN 0.768 nan 8.290 nan 0.000 0.561 245 A N 0.322 123.242 122.820 0.167 0.000 1.958 245 A HA -0.027 4.292 4.320 -0.003 0.000 0.221 245 A C 2.172 179.748 177.584 -0.013 0.000 1.178 245 A CA 1.735 53.806 52.037 0.057 0.000 0.642 245 A CB -0.574 18.489 19.000 0.104 0.000 0.816 245 A HN 0.341 nan 8.150 nan 0.000 0.453 246 F N -0.058 119.919 119.950 0.045 0.000 2.146 246 F HA 0.019 4.544 4.527 -0.003 0.000 0.298 246 F C 2.663 178.411 175.800 -0.086 0.000 1.096 246 F CA 1.197 59.187 58.000 -0.017 0.000 1.275 246 F CB -0.854 38.103 39.000 -0.071 0.000 1.008 246 F HN 0.282 nan 8.300 nan 0.000 0.480 247 G N -1.144 107.655 108.800 -0.002 0.000 2.448 247 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.219 247 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.219 247 G C 1.643 176.469 174.900 -0.123 0.000 1.127 247 G CA 1.462 46.392 45.100 -0.283 0.000 0.766 247 G HN 0.302 nan 8.290 nan 0.000 0.552 248 T N 0.777 115.392 114.554 0.103 0.000 2.770 248 T HA 0.007 4.355 4.350 -0.003 0.000 0.258 248 T C 2.278 177.177 174.700 0.331 0.000 1.039 248 T CA 0.711 62.992 62.100 0.301 0.000 1.143 248 T CB -0.072 68.956 68.868 0.267 0.000 0.866 248 T HN 0.174 nan 8.240 nan 0.000 0.428 249 I N 1.148 121.851 120.570 0.222 0.000 2.493 249 I HA -0.043 4.125 4.170 -0.003 0.000 0.254 249 I C 2.467 178.800 176.117 0.359 0.000 1.160 249 I CA 0.585 62.036 61.300 0.251 0.000 1.445 249 I CB -0.196 37.900 38.000 0.160 0.000 1.086 249 I HN 0.193 nan 8.210 nan 0.000 0.433 250 A N -0.823 122.201 122.820 0.339 0.000 1.972 250 A HA -0.051 4.267 4.320 -0.003 0.000 0.219 250 A C 1.603 179.461 177.584 0.457 0.000 1.169 250 A CA 0.971 53.289 52.037 0.469 0.000 0.635 250 A CB -0.550 18.658 19.000 0.347 0.000 0.810 250 A HN 0.363 nan 8.150 nan 0.000 0.446 251 S N -0.320 115.605 115.700 0.376 0.000 2.416 251 S HA 0.468 4.937 4.470 -0.003 0.000 0.302 251 S C 1.104 175.811 174.600 0.179 0.000 1.120 251 S CA 0.334 58.638 58.200 0.173 0.000 1.067 251 S CB 0.292 63.593 63.200 0.169 0.000 1.057 251 S HN 1.276 nan 8.310 nan 0.000 0.518 252 G N 6.036 114.987 108.800 0.252 0.000 3.597 252 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.202 252 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.202 252 G C -1.831 173.081 174.900 0.019 0.000 1.702 252 G CA -0.195 45.027 45.100 0.203 0.000 1.354 252 G HN 0.579 nan 8.290 nan 0.000 0.609 253 P HA 0.183 nan 4.420 nan 0.000 0.218 253 P C 0.961 177.869 177.300 -0.653 0.000 1.149 253 P CA 1.329 64.189 63.100 -0.401 0.000 0.817 253 P CB -0.181 31.240 31.700 -0.466 0.000 0.785 254 F N -4.589 115.457 119.950 0.159 0.000 2.781 254 F HA 0.339 4.864 4.527 -0.003 0.000 0.322 254 F C 0.326 176.330 175.800 0.339 0.000 1.108 254 F CA -0.468 57.656 58.000 0.206 0.000 1.179 254 F CB 0.486 39.606 39.000 0.199 0.000 1.072 254 F HN -0.061 nan 8.300 nan 0.000 0.545 255 W N 1.166 122.529 121.300 0.104 0.000 3.827 255 W HA 0.246 4.905 4.660 -0.003 0.000 0.307 255 W C -0.357 176.161 176.519 -0.001 0.000 1.204 255 W CA -0.403 56.923 57.345 -0.032 0.000 1.250 255 W CB 1.858 31.119 29.460 -0.332 0.000 1.281 255 W HN -0.102 nan 8.180 nan 0.000 0.494 256 T N 0.672 114.909 114.554 -0.529 0.000 3.003 256 T HA 0.343 4.692 4.350 -0.003 0.000 0.261 256 T C 0.546 174.943 174.700 -0.505 0.000 1.003 256 T CA -0.141 61.757 62.100 -0.335 0.000 0.917 256 T CB 0.554 69.262 68.868 -0.266 0.000 1.084 256 T HN 0.340 nan 8.240 nan 0.000 0.522 257 R N 0.734 120.627 120.500 -1.012 0.000 2.517 257 R HA 0.653 4.992 4.340 -0.003 0.000 0.250 257 R C 0.905 177.081 176.300 -0.207 0.000 1.213 257 R CA -0.575 55.157 56.100 -0.613 0.000 1.146 257 R CB 0.052 29.940 30.300 -0.686 0.000 1.279 257 R HN 0.293 nan 8.270 nan 0.000 0.597 258 G N -0.603 108.219 108.800 0.037 0.000 2.569 258 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.249 258 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.249 258 G C -0.238 174.910 174.900 0.413 0.000 1.216 258 G CA -0.530 44.689 45.100 0.198 0.000 0.845 258 G HN 0.716 nan 8.290 nan 0.000 0.568 259 W N 0.895 122.477 121.300 0.469 0.000 2.418 259 W HA 0.070 4.729 4.660 -0.003 0.000 0.292 259 W C -0.260 176.535 176.519 0.461 0.000 1.213 259 W CA 0.956 58.532 57.345 0.385 0.000 1.283 259 W CB -0.443 29.113 29.460 0.160 0.000 1.119 259 W HN 0.478 nan 8.180 nan 0.000 0.542 260 P HA -0.258 nan 4.420 nan 0.000 0.216 260 P C 1.060 178.697 177.300 0.562 0.000 1.150 260 P CA 1.971 65.313 63.100 0.402 0.000 0.837 260 P CB -0.152 31.383 31.700 -0.276 0.000 0.786 261 E N -1.679 118.802 120.200 0.467 0.000 2.204 261 E HA -0.212 4.137 4.350 -0.003 0.000 0.195 261 E C 1.714 178.646 176.600 0.554 0.000 0.990 261 E CA 0.587 57.266 56.400 0.465 0.000 0.821 261 E CB -0.594 29.360 29.700 0.423 0.000 0.750 261 E HN 0.210 nan 8.360 nan 0.000 0.477 262 W N -0.153 121.335 121.300 0.313 0.000 2.364 262 W HA -0.163 4.496 4.660 -0.002 0.000 0.281 262 W C 0.705 177.229 176.519 0.008 0.000 1.219 262 W CA 1.231 58.445 57.345 -0.218 0.000 1.220 262 W CB -0.367 28.707 29.460 -0.642 0.000 1.127 262 W HN 0.153 nan 8.180 nan 0.000 0.556 263 W N 0.327 121.809 121.300 0.303 0.000 2.961 263 W HA 0.157 4.816 4.660 -0.003 0.000 0.240 263 W C 2.374 178.791 176.519 -0.170 0.000 1.305 263 W CA 0.779 58.130 57.345 0.009 0.000 1.465 263 W CB -0.824 28.732 29.460 0.160 0.000 1.135 263 W HN -0.022 nan 8.180 nan 0.000 0.688 264 G N 1.677 110.555 108.800 0.129 0.000 2.479 264 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.220 264 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.220 264 G C 1.279 176.196 174.900 0.029 0.000 1.115 264 G CA 0.965 46.123 45.100 0.096 0.000 0.757 264 G HN 0.569 nan 8.290 nan 0.000 0.560 265 W N -0.405 120.836 121.300 -0.097 0.000 2.325 265 W HA -0.110 4.549 4.660 -0.003 0.000 0.299 265 W C 1.961 178.539 176.519 0.098 0.000 1.215 265 W CA 0.800 58.072 57.345 -0.123 0.000 1.244 265 W CB -0.846 28.363 29.460 -0.418 0.000 1.140 265 W HN 0.315 nan 8.180 nan 0.000 0.523 266 W N 1.601 122.323 121.300 -0.963 0.000 2.601 266 W HA -0.046 4.612 4.660 -0.002 0.000 0.292 266 W C 2.189 178.692 176.519 -0.027 0.000 1.153 266 W CA 0.610 57.527 57.345 -0.713 0.000 1.448 266 W CB -0.834 27.945 29.460 -1.136 0.000 1.113 266 W HN -0.147 nan 8.180 nan 0.000 0.548 267 L N 1.812 123.122 121.223 0.146 0.000 2.083 267 L HA -0.156 4.183 4.340 -0.003 0.000 0.209 267 L C 1.320 178.277 176.870 0.146 0.000 1.083 267 L CA 2.150 57.062 54.840 0.121 0.000 0.752 267 L CB -0.890 41.242 42.059 0.123 0.000 0.899 267 L HN -0.194 nan 8.230 nan 0.000 0.433 268 D N -0.790 119.681 120.400 0.117 0.000 2.349 268 D HA 0.166 4.805 4.640 -0.003 0.000 0.214 268 D C 0.688 177.015 176.300 0.046 0.000 1.063 268 D CA 0.044 54.097 54.000 0.089 0.000 0.847 268 D CB -0.034 40.813 40.800 0.078 0.000 0.933 268 D HN 0.266 nan 8.370 nan 0.000 0.513 269 I N 2.153 122.720 120.570 -0.005 0.000 2.828 269 I HA -0.102 4.066 4.170 -0.003 0.000 0.292 269 I C -1.101 174.870 176.117 -0.244 0.000 1.206 269 I CA -0.823 60.347 61.300 -0.217 0.000 1.420 269 I CB 0.684 38.325 38.000 -0.598 0.000 1.368 269 I HN -0.219 nan 8.210 nan 0.000 0.556 270 P HA -0.234 nan 4.420 nan 0.000 0.216 270 P C 1.451 178.710 177.300 -0.068 0.000 1.150 270 P CA 1.469 64.538 63.100 -0.052 0.000 0.843 270 P CB 0.023 31.721 31.700 -0.005 0.000 0.787 271 F N -1.187 118.627 119.950 -0.228 0.000 2.407 271 F HA -0.034 4.492 4.527 -0.003 0.000 0.299 271 F C 1.158 176.922 175.800 -0.059 0.000 1.097 271 F CA 0.109 58.005 58.000 -0.173 0.000 1.422 271 F CB -1.089 37.772 39.000 -0.231 0.000 1.067 271 F HN -0.014 nan 8.300 nan 0.000 0.539 272 W N 0.755 121.473 121.300 -0.970 0.000 3.005 272 W HA 0.568 5.226 4.660 -0.003 0.000 0.374 272 W C 0.180 176.483 176.519 -0.361 0.000 1.076 272 W CA -1.672 55.250 57.345 -0.705 0.000 1.794 272 W CB -1.568 27.356 29.460 -0.892 0.000 1.113 272 W HN -0.192 nan 8.180 nan 0.000 0.584 273 S N 0.000 115.751 115.700 0.086 0.000 2.498 273 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 273 S CA 0.000 58.233 58.200 0.056 0.000 1.107 273 S CB 0.000 63.228 63.200 0.047 0.000 0.593 273 S HN 0.000 nan 8.310 nan 0.000 0.517