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 1dug_1_B DATA FIRST_RESID 1 DATA SEQUENCE SPILGYWKIK GLVQPTRLLL EYLEEKYEEH LYERDEGDKW RNKKFELGLE DATA SEQUENCE FPNLPYYIDG DVKLTQSMAI IRYIADKHNM LGGCPKERAE ISMLEGAVLD DATA SEQUENCE IRYGVSRIAY SKDFETLKVD FLSKLPEMLK MFEDRLCHKT YLNGDHVTHP DATA SEQUENCE DFMLYDALDV VLYMDPMCLD AFPKLVCFKK RIEAIPQIDK YLKSSKYIAW DATA SEQUENCE PLQGWQATFG GGDHPPKSDP QQHHLGGAKQ AGDV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 P HA 0.313 nan 4.420 nan 0.000 0.266 2 P C -0.886 176.343 177.300 -0.120 0.000 1.195 2 P CA -0.068 62.957 63.100 -0.124 0.000 0.768 2 P CB 0.236 31.880 31.700 -0.093 0.000 0.838 3 I N 2.639 123.076 120.570 -0.221 0.000 2.433 3 I HA 0.267 4.438 4.170 0.001 0.000 0.292 3 I C -0.056 176.009 176.117 -0.086 0.000 1.001 3 I CA -1.082 60.187 61.300 -0.051 0.000 1.119 3 I CB 1.867 39.912 38.000 0.075 0.000 1.289 3 I HN 0.188 nan 8.210 nan 0.000 0.438 4 L N 6.370 127.620 121.223 0.045 0.000 2.298 4 L HA 0.733 5.073 4.340 0.001 0.000 0.284 4 L C -0.044 176.770 176.870 -0.094 0.000 1.013 4 L CA 0.086 54.950 54.840 0.039 0.000 0.824 4 L CB 1.265 43.419 42.059 0.158 0.000 1.221 4 L HN 0.602 nan 8.230 nan 0.000 0.418 5 G N 3.482 111.981 108.800 -0.502 0.000 2.372 5 G HA2 0.562 4.523 3.960 0.001 0.000 0.323 5 G HA3 0.562 4.523 3.960 0.001 0.000 0.323 5 G C -1.931 172.671 174.900 -0.498 0.000 1.152 5 G CA -0.211 44.428 45.100 -0.770 0.000 0.906 5 G HN 0.565 nan 8.290 nan 0.000 0.460 6 Y N 0.305 120.391 120.300 -0.356 0.000 2.814 6 Y HA 0.432 4.982 4.550 0.001 0.000 0.348 6 Y C -1.276 174.538 175.900 -0.142 0.000 1.245 6 Y CA -1.902 55.995 58.100 -0.338 0.000 1.086 6 Y CB 0.687 39.035 38.460 -0.187 0.000 1.373 6 Y HN 0.670 nan 8.280 nan 0.000 0.451 7 W N 2.978 123.826 121.300 -0.753 0.000 2.137 7 W HA 0.331 4.991 4.660 0.001 0.000 0.344 7 W C 0.411 176.887 176.519 -0.073 0.000 1.286 7 W CA -0.220 56.935 57.345 -0.317 0.000 1.240 7 W CB 0.442 29.558 29.460 -0.574 0.000 1.141 7 W HN 0.338 nan 8.180 nan 0.000 0.579 8 K N 4.282 124.931 120.400 0.415 0.000 2.480 8 K HA 0.186 4.506 4.320 0.001 0.000 0.241 8 K C -0.573 176.085 176.600 0.097 0.000 1.261 8 K CA 0.062 56.517 56.287 0.279 0.000 1.193 8 K CB -1.043 31.663 32.500 0.344 0.000 1.598 8 K HN 0.472 nan 8.250 nan 0.000 0.278 9 I N -2.658 117.885 120.570 -0.045 0.000 3.279 9 I HA 0.312 4.483 4.170 0.001 0.000 0.315 9 I C 0.175 176.244 176.117 -0.080 0.000 1.225 9 I CA -1.245 59.898 61.300 -0.262 0.000 0.947 9 I CB 1.746 39.379 38.000 -0.612 0.000 1.293 9 I HN -0.066 nan 8.210 nan 0.000 0.468 10 K N 1.720 122.010 120.400 -0.183 0.000 1.974 10 K HA 0.225 4.546 4.320 0.001 0.000 0.211 10 K C 1.255 177.840 176.600 -0.026 0.000 1.039 10 K CA 1.423 57.652 56.287 -0.097 0.000 0.947 10 K CB -0.803 31.597 32.500 -0.168 0.000 0.735 10 K HN 0.984 nan 8.250 nan 0.000 0.441 11 G N 1.208 109.960 108.800 -0.081 0.000 2.602 11 G HA2 -0.358 3.603 3.960 0.001 0.000 0.306 11 G HA3 -0.358 3.603 3.960 0.001 0.000 0.306 11 G C 0.791 175.673 174.900 -0.029 0.000 1.301 11 G CA 0.618 45.725 45.100 0.012 0.000 0.974 11 G HN 0.286 nan 8.290 nan 0.000 0.547 12 L N -0.440 120.753 121.223 -0.050 0.000 2.265 12 L HA 0.011 4.351 4.340 0.001 0.000 0.215 12 L C 2.782 179.467 176.870 -0.308 0.000 1.117 12 L CA 1.200 55.946 54.840 -0.156 0.000 0.782 12 L CB -0.425 41.558 42.059 -0.126 0.000 0.914 12 L HN 0.337 nan 8.230 nan 0.000 0.441 13 V N -1.170 118.439 119.914 -0.509 0.000 3.660 13 V HA -0.075 4.045 4.120 0.001 0.000 0.276 13 V C 2.102 178.098 176.094 -0.164 0.000 1.317 13 V CA 0.450 62.513 62.300 -0.395 0.000 1.097 13 V CB 0.637 32.112 31.823 -0.581 0.000 0.863 13 V HN 0.384 nan 8.190 nan 0.000 0.438 14 Q N 1.697 121.447 119.800 -0.084 0.000 2.077 14 Q HA -0.157 4.183 4.340 0.001 0.000 0.206 14 Q C -0.356 175.666 176.000 0.036 0.000 0.989 14 Q CA 2.820 58.636 55.803 0.022 0.000 0.853 14 Q CB -1.314 27.458 28.738 0.056 0.000 0.907 14 Q HN 0.462 nan 8.270 nan 0.000 0.418 15 P HA -0.096 nan 4.420 nan 0.000 0.218 15 P C 0.944 178.228 177.300 -0.026 0.000 1.148 15 P CA 1.798 64.941 63.100 0.071 0.000 0.822 15 P CB -0.117 31.635 31.700 0.086 0.000 0.784 16 T N -0.922 113.582 114.554 -0.083 0.000 2.777 16 T HA -0.096 4.255 4.350 0.001 0.000 0.266 16 T C 1.780 176.336 174.700 -0.240 0.000 1.040 16 T CA 1.095 63.103 62.100 -0.154 0.000 1.141 16 T CB -0.439 68.334 68.868 -0.160 0.000 0.868 16 T HN 0.147 nan 8.240 nan 0.000 0.444 17 R N 0.594 120.980 120.500 -0.191 0.000 2.081 17 R HA 0.025 4.366 4.340 0.001 0.000 0.235 17 R C 2.469 178.542 176.300 -0.380 0.000 1.131 17 R CA 1.096 57.054 56.100 -0.236 0.000 0.960 17 R CB -0.618 29.683 30.300 0.001 0.000 0.856 17 R HN 0.364 nan 8.270 nan 0.000 0.436 18 L N 0.459 121.497 121.223 -0.309 0.000 2.046 18 L HA -0.200 4.140 4.340 0.001 0.000 0.208 18 L C 2.458 178.779 176.870 -0.914 0.000 1.077 18 L CA 0.746 55.279 54.840 -0.513 0.000 0.747 18 L CB -0.466 41.398 42.059 -0.325 0.000 0.896 18 L HN 0.189 nan 8.230 nan 0.000 0.432 19 L N -0.149 120.604 121.223 -0.784 0.000 2.056 19 L HA -0.175 4.166 4.340 0.001 0.000 0.207 19 L C 2.336 178.975 176.870 -0.385 0.000 1.078 19 L CA 1.626 56.087 54.840 -0.631 0.000 0.749 19 L CB -0.382 41.544 42.059 -0.221 0.000 0.901 19 L HN 0.079 nan 8.230 nan 0.000 0.433 20 L N -0.640 120.341 121.223 -0.404 0.000 2.042 20 L HA -0.189 4.151 4.340 0.001 0.000 0.210 20 L C 2.659 179.355 176.870 -0.290 0.000 1.076 20 L CA 1.189 55.799 54.840 -0.384 0.000 0.749 20 L CB -0.673 40.966 42.059 -0.700 0.000 0.893 20 L HN 0.308 nan 8.230 nan 0.000 0.432 21 E N -0.659 119.327 120.200 -0.356 0.000 2.072 21 E HA -0.246 4.105 4.350 0.001 0.000 0.191 21 E C 1.978 178.441 176.600 -0.229 0.000 0.985 21 E CA 1.186 57.408 56.400 -0.295 0.000 0.801 21 E CB -0.424 28.946 29.700 -0.550 0.000 0.750 21 E HN 0.485 nan 8.360 nan 0.000 0.452 22 Y N 1.479 121.533 120.300 -0.410 0.000 2.165 22 Y HA -0.169 4.381 4.550 0.001 0.000 0.286 22 Y C 1.972 177.749 175.900 -0.205 0.000 1.155 22 Y CA 1.413 59.338 58.100 -0.291 0.000 1.164 22 Y CB -0.351 37.879 38.460 -0.383 0.000 0.978 22 Y HN -0.064 nan 8.280 nan 0.000 0.513 23 L N 0.498 121.453 121.223 -0.446 0.000 2.599 23 L HA -0.004 4.336 4.340 0.001 0.000 0.230 23 L C 0.535 177.199 176.870 -0.342 0.000 1.141 23 L CA 0.789 55.306 54.840 -0.538 0.000 0.877 23 L CB -0.540 41.168 42.059 -0.584 0.000 1.009 23 L HN 0.193 nan 8.230 nan 0.000 0.447 24 E N 0.435 120.491 120.200 -0.239 0.000 2.440 24 E HA -0.271 4.080 4.350 0.001 0.000 0.246 24 E C 0.360 176.927 176.600 -0.055 0.000 1.165 24 E CA 0.480 56.806 56.400 -0.123 0.000 0.726 24 E CB -1.134 28.491 29.700 -0.124 0.000 1.271 24 E HN 0.574 nan 8.360 nan 0.000 0.397 25 E N 1.203 121.384 120.200 -0.032 0.000 2.283 25 E HA 0.214 4.565 4.350 0.001 0.000 0.278 25 E C -0.503 176.210 176.600 0.188 0.000 1.027 25 E CA -0.749 55.688 56.400 0.062 0.000 0.843 25 E CB 0.723 30.457 29.700 0.057 0.000 1.062 25 E HN -0.122 nan 8.360 nan 0.000 0.401 26 K N 3.182 123.677 120.400 0.159 0.000 2.322 26 K HA 0.216 4.537 4.320 0.001 0.000 0.283 26 K C -1.131 175.622 176.600 0.255 0.000 1.042 26 K CA 0.109 56.485 56.287 0.149 0.000 0.958 26 K CB 0.359 32.897 32.500 0.063 0.000 0.984 26 K HN 0.378 nan 8.250 nan 0.000 0.473 27 Y N -1.695 118.615 120.300 0.016 0.000 2.609 27 Y HA 0.549 5.099 4.550 0.001 0.000 0.336 27 Y C -0.877 175.024 175.900 0.003 0.000 1.129 27 Y CA -1.319 56.790 58.100 0.015 0.000 1.040 27 Y CB 1.247 39.735 38.460 0.047 0.000 1.310 27 Y HN 0.502 nan 8.280 nan 0.000 0.460 28 E N 1.238 121.438 120.200 0.000 0.000 2.221 28 E HA 0.482 4.833 4.350 0.001 0.000 0.268 28 E C -1.411 175.214 176.600 0.041 0.000 0.933 28 E CA -1.160 55.195 56.400 -0.075 0.000 0.809 28 E CB 2.502 32.182 29.700 -0.034 0.000 1.190 28 E HN 0.652 nan 8.360 nan 0.000 0.406 29 E N 0.939 121.140 120.200 0.001 0.000 2.238 29 E HA 0.198 4.549 4.350 0.001 0.000 0.267 29 E C -1.097 175.502 176.600 -0.001 0.000 0.887 29 E CA -0.726 55.710 56.400 0.061 0.000 0.769 29 E CB 1.632 31.388 29.700 0.093 0.000 1.187 29 E HN 0.335 nan 8.360 nan 0.000 0.416 30 H N 4.207 123.221 119.070 -0.094 0.000 2.661 30 H HA 0.289 4.846 4.556 0.001 0.000 0.290 30 H C -1.202 173.919 175.328 -0.344 0.000 1.082 30 H CA -0.475 55.445 56.048 -0.213 0.000 1.234 30 H CB 0.068 29.738 29.762 -0.153 0.000 1.387 30 H HN 0.411 nan 8.280 nan 0.000 0.476 31 L N 6.612 127.727 121.223 -0.180 0.000 2.255 31 L HA 0.199 4.540 4.340 0.001 0.000 0.289 31 L C -0.478 176.321 176.870 -0.119 0.000 1.046 31 L CA -0.819 53.973 54.840 -0.080 0.000 0.816 31 L CB 0.440 42.501 42.059 0.004 0.000 1.197 31 L HN 0.496 nan 8.230 nan 0.000 0.427 32 Y N 2.547 122.901 120.300 0.090 0.000 2.365 32 Y HA 0.160 4.711 4.550 0.001 0.000 0.340 32 Y C 0.904 176.996 175.900 0.320 0.000 1.016 32 Y CA -0.502 57.663 58.100 0.108 0.000 1.196 32 Y CB 0.520 38.810 38.460 -0.282 0.000 1.167 32 Y HN 0.489 nan 8.280 nan 0.000 0.509 33 E N 2.237 122.631 120.200 0.323 0.000 2.391 33 E HA 0.051 4.401 4.350 0.001 0.000 0.255 33 E C 1.222 177.779 176.600 -0.072 0.000 1.187 33 E CA -0.330 56.167 56.400 0.163 0.000 0.941 33 E CB 0.546 30.266 29.700 0.033 0.000 1.010 33 E HN 0.660 nan 8.360 nan 0.000 0.458 34 R N 0.542 120.554 120.500 -0.813 0.000 2.133 34 R HA -0.180 4.161 4.340 0.001 0.000 0.247 34 R C 0.216 176.176 176.300 -0.568 0.000 1.151 34 R CA 1.760 56.952 56.100 -1.513 0.000 0.971 34 R CB 0.168 29.429 30.300 -1.732 0.000 0.866 34 R HN 0.349 nan 8.270 nan 0.000 0.447 35 D N -0.216 120.016 120.400 -0.281 0.000 2.388 35 D HA 0.029 4.669 4.640 0.001 0.000 0.221 35 D C -0.155 176.171 176.300 0.043 0.000 1.133 35 D CA 0.276 54.214 54.000 -0.104 0.000 0.831 35 D CB 0.670 41.410 40.800 -0.100 0.000 0.962 35 D HN 0.392 nan 8.370 nan 0.000 0.502 36 E N -0.096 120.199 120.200 0.158 0.000 2.437 36 E HA 0.148 4.498 4.350 0.001 0.000 0.195 36 E C 1.694 178.524 176.600 0.384 0.000 1.029 36 E CA -0.310 56.251 56.400 0.269 0.000 0.948 36 E CB 0.650 30.543 29.700 0.321 0.000 1.082 36 E HN 0.117 nan 8.360 nan 0.000 0.456 37 G N 1.541 110.579 108.800 0.396 0.000 2.448 37 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 37 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 37 G C 1.330 176.413 174.900 0.305 0.000 1.127 37 G CA 0.634 46.030 45.100 0.493 0.000 0.766 37 G HN 0.252 nan 8.290 nan 0.000 0.552 38 D N 0.662 121.182 120.400 0.200 0.000 2.149 38 D HA -0.047 4.594 4.640 0.001 0.000 0.201 38 D C 2.292 178.662 176.300 0.116 0.000 0.972 38 D CA 0.737 54.811 54.000 0.122 0.000 0.835 38 D CB -0.039 40.814 40.800 0.089 0.000 0.966 38 D HN 0.258 nan 8.370 nan 0.000 0.476 39 K N 0.137 120.647 120.400 0.184 0.000 2.057 39 K HA -0.138 4.183 4.320 0.001 0.000 0.207 39 K C 2.191 178.916 176.600 0.210 0.000 1.049 39 K CA 0.985 57.403 56.287 0.217 0.000 0.931 39 K CB -0.349 32.346 32.500 0.324 0.000 0.714 39 K HN 0.389 nan 8.250 nan 0.000 0.440 40 W N 2.411 123.666 121.300 -0.075 0.000 2.332 40 W HA -0.235 4.425 4.660 0.001 0.000 0.321 40 W C 1.641 178.021 176.519 -0.231 0.000 1.219 40 W CA 1.220 58.309 57.345 -0.427 0.000 1.277 40 W CB -0.132 28.881 29.460 -0.745 0.000 1.161 40 W HN -0.020 nan 8.180 nan 0.000 0.476 41 R N 0.399 120.623 120.500 -0.460 0.000 2.127 41 R HA -0.200 4.141 4.340 0.001 0.000 0.238 41 R C 1.704 177.787 176.300 -0.362 0.000 1.134 41 R CA 2.053 57.835 56.100 -0.530 0.000 0.975 41 R CB -0.742 29.450 30.300 -0.179 0.000 0.865 41 R HN 0.422 nan 8.270 nan 0.000 0.447 42 N N -0.011 118.568 118.700 -0.203 0.000 2.494 42 N HA -0.096 4.644 4.740 0.001 0.000 0.182 42 N C 1.452 176.878 175.510 -0.140 0.000 1.076 42 N CA 0.569 53.553 53.050 -0.110 0.000 0.908 42 N CB 0.195 38.665 38.487 -0.028 0.000 0.967 42 N HN -0.038 nan 8.380 nan 0.000 0.449 43 K N 0.918 121.168 120.400 -0.251 0.000 2.412 43 K HA 0.190 4.511 4.320 0.001 0.000 0.202 43 K C 1.389 177.710 176.600 -0.465 0.000 1.102 43 K CA 0.080 56.231 56.287 -0.227 0.000 1.027 43 K CB 0.342 32.805 32.500 -0.062 0.000 0.931 43 K HN -0.145 nan 8.250 nan 0.000 0.557 44 K N -0.307 119.513 120.400 -0.967 0.000 2.089 44 K HA -0.151 4.170 4.320 0.001 0.000 0.210 44 K C 0.337 176.353 176.600 -0.973 0.000 1.048 44 K CA 1.712 57.123 56.287 -1.461 0.000 0.926 44 K CB -0.119 31.203 32.500 -1.964 0.000 0.714 44 K HN 0.132 nan 8.250 nan 0.000 0.448 45 F N 0.356 120.096 119.950 -0.350 0.000 2.641 45 F HA 0.193 4.720 4.527 0.001 0.000 0.302 45 F C 0.657 176.355 175.800 -0.169 0.000 1.098 45 F CA -0.104 57.765 58.000 -0.219 0.000 1.318 45 F CB 0.798 39.686 39.000 -0.187 0.000 1.035 45 F HN -0.059 nan 8.300 nan 0.000 0.551 46 E N 0.143 120.296 120.200 -0.079 0.000 2.734 46 E HA 0.290 4.641 4.350 0.001 0.000 0.211 46 E C 1.240 177.786 176.600 -0.089 0.000 0.991 46 E CA 0.255 56.620 56.400 -0.058 0.000 1.065 46 E CB 0.396 30.067 29.700 -0.049 0.000 1.047 46 E HN 0.431 nan 8.360 nan 0.000 0.470 47 L N -0.685 120.458 121.223 -0.133 0.000 2.766 47 L HA 0.273 4.614 4.340 0.001 0.000 0.242 47 L C 1.168 177.969 176.870 -0.115 0.000 1.136 47 L CA 0.350 55.096 54.840 -0.156 0.000 0.933 47 L CB 0.459 42.343 42.059 -0.290 0.000 1.241 47 L HN 0.255 nan 8.230 nan 0.000 0.522 48 G N 1.034 109.786 108.800 -0.079 0.000 2.136 48 G HA2 -0.267 3.694 3.960 0.001 0.000 0.242 48 G HA3 -0.267 3.694 3.960 0.001 0.000 0.242 48 G C 0.154 175.028 174.900 -0.045 0.000 0.989 48 G CA -0.178 44.891 45.100 -0.051 0.000 0.682 48 G HN 0.213 nan 8.290 nan 0.000 0.522 49 L N 0.208 121.395 121.223 -0.060 0.000 2.331 49 L HA 0.347 4.687 4.340 0.001 0.000 0.278 49 L C 1.617 178.473 176.870 -0.023 0.000 1.106 49 L CA -0.437 54.390 54.840 -0.021 0.000 0.824 49 L CB 0.764 42.810 42.059 -0.023 0.000 1.142 49 L HN 0.212 nan 8.230 nan 0.000 0.443 50 E N 2.407 122.607 120.200 0.000 0.000 2.216 50 E HA -0.044 4.307 4.350 0.001 0.000 0.192 50 E C -0.328 176.000 176.600 -0.453 0.000 0.988 50 E CA 1.137 57.440 56.400 -0.161 0.000 0.834 50 E CB 0.204 29.868 29.700 -0.059 0.000 0.772 50 E HN 0.422 nan 8.360 nan 0.000 0.479 51 F N 0.371 120.345 119.950 0.041 0.000 2.622 51 F HA 0.296 4.824 4.527 0.001 0.000 0.338 51 F C -2.483 173.349 175.800 0.053 0.000 1.334 51 F CA -2.533 55.499 58.000 0.055 0.000 1.179 51 F CB 1.148 40.178 39.000 0.049 0.000 1.471 51 F HN -0.287 nan 8.300 nan 0.000 0.576 52 P HA -0.028 nan 4.420 nan 0.000 0.259 52 P C -0.343 177.051 177.300 0.158 0.000 1.163 52 P CA 0.887 63.993 63.100 0.009 0.000 0.760 52 P CB 0.362 31.839 31.700 -0.371 0.000 0.762 53 N N 1.730 120.616 118.700 0.311 0.000 3.501 53 N HA 0.345 5.085 4.740 0.001 0.000 0.235 53 N C -1.984 173.623 175.510 0.162 0.000 1.442 53 N CA -0.684 52.547 53.050 0.302 0.000 0.872 53 N CB 0.436 39.047 38.487 0.206 0.000 1.414 53 N HN 0.102 nan 8.380 nan 0.000 0.485 54 L N 1.870 123.079 121.223 -0.024 0.000 2.362 54 L HA 0.639 4.980 4.340 0.001 0.000 0.275 54 L C -2.132 174.832 176.870 0.157 0.000 0.998 54 L CA -1.528 53.212 54.840 -0.166 0.000 0.820 54 L CB 1.975 43.633 42.059 -0.667 0.000 1.270 54 L HN 0.474 nan 8.230 nan 0.000 0.415 55 P HA 0.231 nan 4.420 nan 0.000 0.276 55 P C -1.785 175.526 177.300 0.019 0.000 1.252 55 P CA -0.205 62.884 63.100 -0.017 0.000 0.802 55 P CB 1.021 32.599 31.700 -0.204 0.000 1.035 56 Y N -1.535 118.786 120.300 0.035 0.000 2.545 56 Y HA 0.703 5.254 4.550 0.001 0.000 0.348 56 Y C -1.730 174.253 175.900 0.139 0.000 1.002 56 Y CA -1.830 56.315 58.100 0.076 0.000 1.039 56 Y CB 1.230 39.728 38.460 0.064 0.000 1.271 56 Y HN 0.381 nan 8.280 nan 0.000 0.467 57 Y N 3.217 123.672 120.300 0.258 0.000 2.354 57 Y HA 0.744 5.295 4.550 0.001 0.000 0.330 57 Y C -1.848 174.151 175.900 0.165 0.000 1.011 57 Y CA -1.609 56.595 58.100 0.174 0.000 1.099 57 Y CB 1.298 39.803 38.460 0.075 0.000 1.179 57 Y HN 0.735 nan 8.280 nan 0.000 0.442 58 I N 6.989 127.456 120.570 -0.171 0.000 2.447 58 I HA 0.378 4.548 4.170 0.001 0.000 0.287 58 I C -1.169 174.821 176.117 -0.212 0.000 1.023 58 I CA -0.490 60.755 61.300 -0.091 0.000 1.083 58 I CB 1.600 39.597 38.000 -0.005 0.000 1.245 58 I HN 0.725 nan 8.210 nan 0.000 0.434 59 D N 3.840 124.209 120.400 -0.051 0.000 2.989 59 D HA 0.379 5.020 4.640 0.001 0.000 0.284 59 D C 0.225 176.561 176.300 0.060 0.000 1.212 59 D CA -0.633 53.376 54.000 0.014 0.000 1.055 59 D CB 0.374 41.279 40.800 0.174 0.000 1.351 59 D HN 0.427 nan 8.370 nan 0.000 0.611 60 G N -0.074 108.778 108.800 0.088 0.000 2.327 60 G HA2 0.291 4.251 3.960 0.001 0.000 0.278 60 G HA3 0.291 4.251 3.960 0.001 0.000 0.278 60 G C 0.262 175.208 174.900 0.077 0.000 1.145 60 G CA 0.546 45.689 45.100 0.071 0.000 1.097 60 G HN 0.762 nan 8.290 nan 0.000 0.430 61 D N 0.538 120.969 120.400 0.051 0.000 2.705 61 D HA -0.196 4.444 4.640 0.001 0.000 0.240 61 D C -0.491 175.835 176.300 0.043 0.000 1.137 61 D CA 1.039 55.065 54.000 0.042 0.000 0.677 61 D CB -0.859 39.967 40.800 0.043 0.000 1.049 61 D HN 0.333 nan 8.370 nan 0.000 0.427 62 V N 1.845 121.780 119.914 0.036 0.000 2.739 62 V HA 0.253 4.373 4.120 0.001 0.000 0.293 62 V C -0.362 175.741 176.094 0.015 0.000 1.199 62 V CA -0.842 61.458 62.300 -0.001 0.000 0.931 62 V CB 2.161 33.970 31.823 -0.023 0.000 1.052 62 V HN 0.104 nan 8.190 nan 0.000 0.441 63 K N 5.940 126.342 120.400 0.002 0.000 2.483 63 K HA 0.798 5.118 4.320 0.001 0.000 0.256 63 K C -1.342 175.285 176.600 0.045 0.000 0.961 63 K CA -0.473 55.833 56.287 0.032 0.000 0.873 63 K CB 2.225 34.732 32.500 0.011 0.000 1.107 63 K HN 0.467 nan 8.250 nan 0.000 0.432 64 L N 1.696 122.976 121.223 0.095 0.000 2.354 64 L HA 0.584 4.925 4.340 0.001 0.000 0.264 64 L C 0.133 177.096 176.870 0.155 0.000 1.008 64 L CA -0.783 54.107 54.840 0.083 0.000 0.819 64 L CB 2.345 44.398 42.059 -0.012 0.000 1.339 64 L HN 0.695 nan 8.230 nan 0.000 0.420 65 T N -1.685 112.946 114.554 0.128 0.000 2.864 65 T HA 0.649 4.999 4.350 0.001 0.000 0.289 65 T C -1.194 173.547 174.700 0.069 0.000 1.082 65 T CA -0.792 61.393 62.100 0.142 0.000 1.009 65 T CB 1.963 70.945 68.868 0.189 0.000 1.234 65 T HN 0.427 nan 8.240 nan 0.000 0.526 66 Q N 0.441 120.276 119.800 0.058 0.000 2.344 66 Q HA -0.114 4.226 4.340 0.001 0.000 0.269 66 Q C 1.189 177.190 176.000 0.001 0.000 1.142 66 Q CA 0.669 56.484 55.803 0.020 0.000 0.604 66 Q CB -1.675 27.054 28.738 -0.015 0.000 0.724 66 Q HN 1.250 nan 8.270 nan 0.000 0.319 67 S N 1.252 116.948 115.700 -0.007 0.000 2.372 67 S HA -0.250 4.221 4.470 0.001 0.000 0.227 67 S C 1.613 176.190 174.600 -0.039 0.000 1.044 67 S CA 1.645 59.817 58.200 -0.046 0.000 1.050 67 S CB -0.044 63.119 63.200 -0.062 0.000 0.901 67 S HN 0.599 nan 8.310 nan 0.000 0.447 68 M N 1.973 121.570 119.600 -0.005 0.000 2.175 68 M HA 0.183 4.663 4.480 0.001 0.000 0.264 68 M C 2.685 178.960 176.300 -0.041 0.000 1.063 68 M CA 1.358 56.652 55.300 -0.009 0.000 1.119 68 M CB -2.038 30.583 32.600 0.034 0.000 1.377 68 M HN 0.562 nan 8.290 nan 0.000 0.415 69 A N 0.331 123.130 122.820 -0.033 0.000 1.930 69 A HA -0.100 4.221 4.320 0.001 0.000 0.217 69 A C 2.281 179.837 177.584 -0.046 0.000 1.175 69 A CA 1.212 53.226 52.037 -0.039 0.000 0.627 69 A CB -0.725 18.250 19.000 -0.042 0.000 0.815 69 A HN 0.442 nan 8.150 nan 0.000 0.443 70 I N -0.754 119.778 120.570 -0.064 0.000 2.202 70 I HA -0.194 3.976 4.170 0.001 0.000 0.242 70 I C 2.403 178.429 176.117 -0.151 0.000 1.091 70 I CA 1.405 62.640 61.300 -0.108 0.000 1.368 70 I CB -0.202 37.745 38.000 -0.088 0.000 1.058 70 I HN 0.390 nan 8.210 nan 0.000 0.410 71 I N 0.787 121.263 120.570 -0.155 0.000 2.315 71 I HA -0.278 3.893 4.170 0.001 0.000 0.248 71 I C 2.676 178.610 176.117 -0.305 0.000 1.117 71 I CA 1.400 62.578 61.300 -0.203 0.000 1.404 71 I CB -0.116 37.794 38.000 -0.150 0.000 1.071 71 I HN 0.153 nan 8.210 nan 0.000 0.419 72 R N -0.687 119.635 120.500 -0.297 0.000 2.115 72 R HA -0.201 4.140 4.340 0.001 0.000 0.226 72 R C 2.241 178.456 176.300 -0.141 0.000 1.100 72 R CA 1.548 57.456 56.100 -0.320 0.000 0.980 72 R CB -0.521 29.669 30.300 -0.182 0.000 0.875 72 R HN 0.424 nan 8.270 nan 0.000 0.445 73 Y N 1.567 121.743 120.300 -0.206 0.000 2.163 73 Y HA -0.137 4.413 4.550 0.001 0.000 0.288 73 Y C 1.888 177.684 175.900 -0.174 0.000 1.136 73 Y CA 1.233 59.229 58.100 -0.174 0.000 1.147 73 Y CB -0.196 38.144 38.460 -0.201 0.000 0.987 73 Y HN -0.102 nan 8.280 nan 0.000 0.509 74 I N 0.118 120.513 120.570 -0.292 0.000 2.226 74 I HA -0.325 3.845 4.170 0.001 0.000 0.245 74 I C 2.661 178.710 176.117 -0.113 0.000 1.100 74 I CA 1.296 62.423 61.300 -0.288 0.000 1.374 74 I CB -0.787 37.077 38.000 -0.226 0.000 1.057 74 I HN 0.330 nan 8.210 nan 0.000 0.413 75 A N 0.243 123.000 122.820 -0.104 0.000 1.902 75 A HA -0.279 4.042 4.320 0.001 0.000 0.217 75 A C 2.021 179.600 177.584 -0.008 0.000 1.181 75 A CA 2.168 54.209 52.037 0.008 0.000 0.623 75 A CB -0.639 18.362 19.000 0.001 0.000 0.818 75 A HN 0.401 nan 8.150 nan 0.000 0.443 76 D N -0.280 120.058 120.400 -0.103 0.000 2.144 76 D HA -0.114 4.526 4.640 0.001 0.000 0.199 76 D C 1.810 178.003 176.300 -0.178 0.000 0.984 76 D CA 1.263 55.200 54.000 -0.105 0.000 0.834 76 D CB -0.153 40.591 40.800 -0.093 0.000 0.955 76 D HN 0.473 nan 8.370 nan 0.000 0.465 77 K N -0.958 119.241 120.400 -0.336 0.000 2.362 77 K HA -0.067 4.253 4.320 0.001 0.000 0.200 77 K C 0.888 177.195 176.600 -0.488 0.000 1.046 77 K CA 0.675 56.696 56.287 -0.445 0.000 0.952 77 K CB 0.059 32.183 32.500 -0.628 0.000 0.753 77 K HN 0.387 nan 8.250 nan 0.000 0.466 78 H N -0.197 118.804 119.070 -0.116 0.000 2.486 78 H HA 0.089 4.645 4.556 0.001 0.000 0.284 78 H C -0.155 175.155 175.328 -0.029 0.000 1.103 78 H CA -0.223 55.789 56.048 -0.060 0.000 1.089 78 H CB 0.184 29.921 29.762 -0.040 0.000 1.603 78 H HN 0.165 nan 8.280 nan 0.000 0.557 79 N N 0.954 119.660 118.700 0.010 0.000 2.721 79 N HA -0.207 4.534 4.740 0.001 0.000 0.249 79 N C 0.396 175.934 175.510 0.046 0.000 1.072 79 N CA 0.493 53.551 53.050 0.013 0.000 0.710 79 N CB -1.150 37.337 38.487 0.001 0.000 0.993 79 N HN 0.392 nan 8.380 nan 0.000 0.547 80 M N -1.036 118.612 119.600 0.081 0.000 2.333 80 M HA 0.164 4.645 4.480 0.001 0.000 0.257 80 M C 0.954 177.335 176.300 0.136 0.000 1.078 80 M CA -0.228 55.144 55.300 0.120 0.000 1.005 80 M CB 0.310 33.015 32.600 0.174 0.000 1.444 80 M HN 0.080 nan 8.290 nan 0.000 0.496 81 L N 0.424 121.708 121.223 0.102 0.000 2.291 81 L HA 0.198 4.538 4.340 0.001 0.000 0.214 81 L C 0.992 177.918 176.870 0.094 0.000 1.120 81 L CA 0.803 55.714 54.840 0.118 0.000 0.799 81 L CB -0.475 41.630 42.059 0.076 0.000 0.925 81 L HN 0.371 nan 8.230 nan 0.000 0.446 82 G N -2.811 106.026 108.800 0.062 0.000 2.397 82 G HA2 0.228 4.189 3.960 0.001 0.000 0.453 82 G HA3 0.228 4.189 3.960 0.001 0.000 0.453 82 G C 0.434 175.346 174.900 0.021 0.000 1.579 82 G CA -0.539 44.589 45.100 0.046 0.000 0.906 82 G HN 0.095 nan 8.290 nan 0.000 0.675 83 G N -0.830 107.974 108.800 0.006 0.000 2.572 83 G HA2 0.431 4.392 3.960 0.001 0.000 0.216 83 G HA3 0.431 4.392 3.960 0.001 0.000 0.216 83 G C 1.029 175.932 174.900 0.004 0.000 1.133 83 G CA 1.923 47.021 45.100 -0.003 0.000 0.791 83 G HN 2.116 nan 8.290 nan 0.000 0.538 84 C N -4.528 114.779 119.300 0.011 0.000 3.318 84 C HA 0.655 5.116 4.460 0.001 0.000 0.322 84 C C -2.024 172.976 174.990 0.016 0.000 1.398 84 C CA -1.629 57.396 59.018 0.012 0.000 1.339 84 C CB 1.458 29.203 27.740 0.010 0.000 1.668 84 C HN 0.007 nan 8.230 nan 0.000 0.462 85 P HA -0.173 nan 4.420 nan 0.000 0.216 85 P C 1.624 178.934 177.300 0.016 0.000 1.153 85 P CA 2.124 65.234 63.100 0.015 0.000 0.858 85 P CB 0.061 31.768 31.700 0.012 0.000 0.789 86 K N 0.185 120.594 120.400 0.014 0.000 2.026 86 K HA -0.233 4.087 4.320 0.001 0.000 0.208 86 K C 2.189 178.801 176.600 0.019 0.000 1.048 86 K CA 1.753 58.048 56.287 0.014 0.000 0.929 86 K CB -0.315 32.192 32.500 0.012 0.000 0.713 86 K HN 0.050 nan 8.250 nan 0.000 0.439 87 E N 0.282 120.497 120.200 0.025 0.000 2.106 87 E HA -0.161 4.190 4.350 0.001 0.000 0.192 87 E C 2.011 178.635 176.600 0.041 0.000 0.984 87 E CA 0.829 57.251 56.400 0.037 0.000 0.806 87 E CB 0.157 29.883 29.700 0.043 0.000 0.750 87 E HN 0.266 nan 8.360 nan 0.000 0.458 88 R N -0.093 120.429 120.500 0.038 0.000 2.115 88 R HA -0.061 4.280 4.340 0.001 0.000 0.230 88 R C 2.324 178.647 176.300 0.039 0.000 1.111 88 R CA 0.971 57.098 56.100 0.045 0.000 0.976 88 R CB -0.178 30.147 30.300 0.041 0.000 0.870 88 R HN 0.155 nan 8.270 nan 0.000 0.445 89 A N 0.999 123.835 122.820 0.027 0.000 1.929 89 A HA -0.177 4.144 4.320 0.001 0.000 0.216 89 A C 2.007 179.598 177.584 0.011 0.000 1.176 89 A CA 1.348 53.397 52.037 0.019 0.000 0.628 89 A CB -0.230 18.777 19.000 0.012 0.000 0.816 89 A HN 0.224 nan 8.150 nan 0.000 0.444 90 E N 0.464 120.670 120.200 0.010 0.000 2.077 90 E HA -0.141 4.210 4.350 0.001 0.000 0.193 90 E C 1.678 178.273 176.600 -0.008 0.000 0.989 90 E CA 1.497 57.896 56.400 -0.002 0.000 0.800 90 E CB -0.369 29.335 29.700 0.006 0.000 0.746 90 E HN 0.632 nan 8.360 nan 0.000 0.452 91 I N -0.025 120.547 120.570 0.005 0.000 2.315 91 I HA -0.219 3.951 4.170 0.001 0.000 0.248 91 I C 2.168 178.274 176.117 -0.018 0.000 1.117 91 I CA 1.085 62.372 61.300 -0.021 0.000 1.404 91 I CB -0.187 37.821 38.000 0.013 0.000 1.071 91 I HN 0.066 nan 8.210 nan 0.000 0.419 92 S N 0.398 116.114 115.700 0.026 0.000 2.406 92 S HA -0.143 4.327 4.470 0.001 0.000 0.228 92 S C 1.939 176.552 174.600 0.021 0.000 1.020 92 S CA 1.138 59.364 58.200 0.043 0.000 0.965 92 S CB -0.184 63.046 63.200 0.051 0.000 0.798 92 S HN 0.421 nan 8.310 nan 0.000 0.488 93 M N 1.151 120.752 119.600 0.002 0.000 2.099 93 M HA -0.032 4.448 4.480 0.001 0.000 0.262 93 M C 1.730 178.020 176.300 -0.016 0.000 1.067 93 M CA 1.451 56.743 55.300 -0.013 0.000 1.124 93 M CB -0.252 32.329 32.600 -0.031 0.000 1.353 93 M HN 0.236 nan 8.290 nan 0.000 0.410 94 L N 0.231 121.443 121.223 -0.018 0.000 2.042 94 L HA -0.247 4.093 4.340 0.001 0.000 0.210 94 L C 2.566 179.471 176.870 0.058 0.000 1.076 94 L CA 1.961 56.815 54.840 0.024 0.000 0.749 94 L CB -0.965 41.092 42.059 -0.003 0.000 0.893 94 L HN 0.492 nan 8.230 nan 0.000 0.432 95 E N 0.331 120.530 120.200 -0.002 0.000 2.049 95 E HA -0.233 4.117 4.350 0.001 0.000 0.198 95 E C 2.157 178.775 176.600 0.029 0.000 1.007 95 E CA 1.509 57.913 56.400 0.006 0.000 0.809 95 E CB -0.273 29.455 29.700 0.046 0.000 0.749 95 E HN 0.458 nan 8.360 nan 0.000 0.450 96 G N 0.405 109.227 108.800 0.038 0.000 2.422 96 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 96 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 96 G C 1.653 176.584 174.900 0.051 0.000 1.146 96 G CA 0.949 46.074 45.100 0.041 0.000 0.769 96 G HN 0.440 nan 8.290 nan 0.000 0.547 97 A N 0.075 122.938 122.820 0.071 0.000 1.930 97 A HA 0.125 4.445 4.320 0.001 0.000 0.217 97 A C 2.562 180.308 177.584 0.269 0.000 1.175 97 A CA 1.672 53.780 52.037 0.119 0.000 0.627 97 A CB -0.453 18.538 19.000 -0.015 0.000 0.815 97 A HN 0.245 nan 8.150 nan 0.000 0.443 98 V N 0.129 120.186 119.914 0.238 0.000 2.427 98 V HA -0.210 3.910 4.120 0.001 0.000 0.248 98 V C 2.506 178.560 176.094 -0.067 0.000 1.051 98 V CA 1.681 63.997 62.300 0.027 0.000 1.048 98 V CB -0.696 31.060 31.823 -0.112 0.000 0.666 98 V HN 0.567 nan 8.190 nan 0.000 0.456 99 L N -0.228 120.927 121.223 -0.113 0.000 2.083 99 L HA -0.195 4.146 4.340 0.001 0.000 0.209 99 L C 2.366 179.140 176.870 -0.160 0.000 1.083 99 L CA 1.485 56.124 54.840 -0.335 0.000 0.752 99 L CB -0.781 41.091 42.059 -0.312 0.000 0.899 99 L HN 0.343 nan 8.230 nan 0.000 0.433 100 D N 0.287 120.705 120.400 0.029 0.000 2.149 100 D HA -0.167 4.474 4.640 0.001 0.000 0.198 100 D C 2.237 178.630 176.300 0.155 0.000 0.990 100 D CA 1.335 55.407 54.000 0.120 0.000 0.839 100 D CB -0.004 40.862 40.800 0.110 0.000 0.948 100 D HN 0.361 nan 8.370 nan 0.000 0.460 101 I N 0.139 120.782 120.570 0.122 0.000 2.235 101 I HA -0.188 3.983 4.170 0.001 0.000 0.241 101 I C 2.513 178.726 176.117 0.161 0.000 1.085 101 I CA 0.541 61.951 61.300 0.185 0.000 1.378 101 I CB -0.057 38.003 38.000 0.101 0.000 1.076 101 I HN -0.124 nan 8.210 nan 0.000 0.415 102 R N 0.707 121.211 120.500 0.006 0.000 2.073 102 R HA -0.199 4.141 4.340 0.001 0.000 0.234 102 R C 2.203 178.533 176.300 0.049 0.000 1.134 102 R CA 1.960 58.040 56.100 -0.034 0.000 0.952 102 R CB -0.734 29.463 30.300 -0.172 0.000 0.850 102 R HN 0.245 nan 8.270 nan 0.000 0.433 103 Y N -0.405 119.921 120.300 0.043 0.000 2.352 103 Y HA 0.140 4.691 4.550 0.001 0.000 0.292 103 Y C 2.288 178.188 175.900 0.001 0.000 1.136 103 Y CA 0.905 59.021 58.100 0.026 0.000 1.227 103 Y CB -1.094 37.388 38.460 0.036 0.000 0.991 103 Y HN 0.256 nan 8.280 nan 0.000 0.545 104 G N -0.466 108.442 108.800 0.180 0.000 2.442 104 G HA2 -0.203 3.758 3.960 0.001 0.000 0.219 104 G HA3 -0.203 3.758 3.960 0.001 0.000 0.219 104 G C 1.839 176.500 174.900 -0.398 0.000 1.141 104 G CA 1.375 46.517 45.100 0.070 0.000 0.763 104 G HN 0.303 nan 8.290 nan 0.000 0.554 105 V N 0.900 120.579 119.914 -0.391 0.000 2.323 105 V HA -0.135 3.986 4.120 0.001 0.000 0.244 105 V C 3.061 179.064 176.094 -0.151 0.000 1.041 105 V CA 2.144 64.170 62.300 -0.456 0.000 1.025 105 V CB -0.518 31.206 31.823 -0.165 0.000 0.656 105 V HN 0.356 nan 8.190 nan 0.000 0.451 106 S N -0.522 115.183 115.700 0.008 0.000 2.419 106 S HA -0.210 4.261 4.470 0.001 0.000 0.233 106 S C 2.056 176.751 174.600 0.158 0.000 1.016 106 S CA 1.389 59.669 58.200 0.133 0.000 0.974 106 S CB -0.427 62.896 63.200 0.206 0.000 0.786 106 S HN 0.512 nan 8.310 nan 0.000 0.492 107 R N 1.483 122.024 120.500 0.067 0.000 2.120 107 R HA -0.053 4.288 4.340 0.001 0.000 0.234 107 R C 1.776 178.128 176.300 0.086 0.000 1.123 107 R CA 1.556 57.691 56.100 0.058 0.000 0.975 107 R CB -0.171 30.150 30.300 0.034 0.000 0.866 107 R HN 0.635 nan 8.270 nan 0.000 0.446 108 I N -4.663 115.952 120.570 0.075 0.000 4.240 108 I HA 0.390 4.560 4.170 0.001 0.000 0.331 108 I C 1.351 177.580 176.117 0.187 0.000 1.381 108 I CA 0.082 61.468 61.300 0.144 0.000 1.136 108 I CB 0.654 38.733 38.000 0.130 0.000 1.137 108 I HN -0.078 nan 8.210 nan 0.000 0.411 109 A N 0.959 123.799 122.820 0.033 0.000 2.121 109 A HA -0.025 4.295 4.320 0.001 0.000 0.218 109 A C 1.511 178.856 177.584 -0.398 0.000 1.154 109 A CA 1.260 53.124 52.037 -0.288 0.000 0.679 109 A CB -0.738 18.049 19.000 -0.355 0.000 0.795 109 A HN 0.628 nan 8.150 nan 0.000 0.458 110 Y N -0.654 119.613 120.300 -0.056 0.000 2.458 110 Y HA 0.288 4.839 4.550 0.001 0.000 0.256 110 Y C 1.362 177.266 175.900 0.007 0.000 1.159 110 Y CA -0.078 57.995 58.100 -0.045 0.000 1.261 110 Y CB -0.044 38.385 38.460 -0.052 0.000 1.119 110 Y HN 0.184 nan 8.280 nan 0.000 0.524 111 S N 1.147 116.954 115.700 0.178 0.000 2.565 111 S HA 0.055 4.525 4.470 0.001 0.000 0.276 111 S C 1.533 176.222 174.600 0.149 0.000 1.326 111 S CA -0.529 57.763 58.200 0.154 0.000 1.045 111 S CB 0.918 64.211 63.200 0.155 0.000 0.918 111 S HN 0.474 nan 8.310 nan 0.000 0.505 112 K N 2.328 122.796 120.400 0.115 0.000 2.147 112 K HA -0.093 4.227 4.320 0.001 0.000 0.205 112 K C -0.355 176.318 176.600 0.122 0.000 1.049 112 K CA 1.439 57.789 56.287 0.104 0.000 0.936 112 K CB -0.040 32.505 32.500 0.076 0.000 0.722 112 K HN 0.577 nan 8.250 nan 0.000 0.446 113 D N 0.548 121.018 120.400 0.117 0.000 3.179 113 D HA 0.024 4.665 4.640 0.001 0.000 0.267 113 D C 0.268 176.639 176.300 0.118 0.000 1.348 113 D CA -0.201 53.857 54.000 0.097 0.000 0.897 113 D CB 0.036 40.871 40.800 0.058 0.000 1.062 113 D HN 0.140 nan 8.370 nan 0.000 0.494 114 F N 1.888 121.856 119.950 0.029 0.000 2.113 114 F HA -0.134 4.394 4.527 0.001 0.000 0.297 114 F C 1.878 177.683 175.800 0.009 0.000 1.103 114 F CA 1.293 59.302 58.000 0.016 0.000 1.248 114 F CB 0.347 39.366 39.000 0.031 0.000 0.999 114 F HN -0.096 nan 8.300 nan 0.000 0.475 115 E N 0.070 120.172 120.200 -0.163 0.000 2.171 115 E HA -0.211 4.139 4.350 0.001 0.000 0.197 115 E C 2.238 178.694 176.600 -0.240 0.000 0.997 115 E CA 1.962 58.212 56.400 -0.250 0.000 0.810 115 E CB -0.998 28.683 29.700 -0.031 0.000 0.738 115 E HN 0.647 nan 8.360 nan 0.000 0.467 116 T N -1.988 112.476 114.554 -0.151 0.000 3.031 116 T HA 0.115 4.465 4.350 0.001 0.000 0.254 116 T C 2.159 176.791 174.700 -0.113 0.000 1.060 116 T CA 0.007 62.046 62.100 -0.102 0.000 1.135 116 T CB -0.312 68.531 68.868 -0.040 0.000 0.896 116 T HN 0.034 nan 8.240 nan 0.000 0.472 117 L N 1.413 122.559 121.223 -0.129 0.000 2.217 117 L HA 0.071 4.412 4.340 0.001 0.000 0.211 117 L C 2.834 179.634 176.870 -0.118 0.000 1.107 117 L CA 1.294 56.087 54.840 -0.079 0.000 0.783 117 L CB -0.470 41.583 42.059 -0.010 0.000 0.919 117 L HN 0.450 nan 8.230 nan 0.000 0.442 118 K N -0.031 120.167 120.400 -0.336 0.000 2.103 118 K HA -0.077 4.244 4.320 0.001 0.000 0.204 118 K C 1.822 178.367 176.600 -0.093 0.000 1.052 118 K CA 1.243 57.355 56.287 -0.292 0.000 0.945 118 K CB -0.632 31.425 32.500 -0.740 0.000 0.722 118 K HN 0.034 nan 8.250 nan 0.000 0.443 119 V N 2.702 122.540 119.914 -0.126 0.000 2.453 119 V HA -0.287 3.834 4.120 0.001 0.000 0.252 119 V C 2.370 178.445 176.094 -0.031 0.000 1.068 119 V CA 2.320 64.578 62.300 -0.069 0.000 1.070 119 V CB -0.725 31.058 31.823 -0.066 0.000 0.664 119 V HN 0.544 nan 8.190 nan 0.000 0.461 120 D N -0.680 119.717 120.400 -0.005 0.000 2.162 120 D HA -0.150 4.490 4.640 0.001 0.000 0.205 120 D C 2.068 178.396 176.300 0.047 0.000 0.964 120 D CA 0.867 54.877 54.000 0.018 0.000 0.847 120 D CB 0.035 40.854 40.800 0.032 0.000 0.988 120 D HN 0.385 nan 8.370 nan 0.000 0.480 121 F N 1.870 121.791 119.950 -0.049 0.000 2.126 121 F HA -0.119 4.409 4.527 0.001 0.000 0.299 121 F C 2.111 177.896 175.800 -0.025 0.000 1.096 121 F CA 1.233 59.216 58.000 -0.028 0.000 1.255 121 F CB -0.511 38.471 39.000 -0.031 0.000 0.997 121 F HN -0.070 nan 8.300 nan 0.000 0.479 122 L N 0.126 121.255 121.223 -0.157 0.000 2.456 122 L HA -0.126 4.215 4.340 0.001 0.000 0.224 122 L C 2.446 179.211 176.870 -0.175 0.000 1.148 122 L CA 1.087 55.791 54.840 -0.227 0.000 0.825 122 L CB -0.832 41.185 42.059 -0.069 0.000 0.937 122 L HN 0.347 nan 8.230 nan 0.000 0.450 123 S N -1.334 114.290 115.700 -0.127 0.000 2.458 123 S HA 0.001 4.471 4.470 0.001 0.000 0.223 123 S C 1.813 176.355 174.600 -0.096 0.000 1.019 123 S CA 0.053 58.203 58.200 -0.083 0.000 0.937 123 S CB 0.082 63.253 63.200 -0.047 0.000 0.788 123 S HN 0.237 nan 8.310 nan 0.000 0.511 124 K N 0.812 121.125 120.400 -0.145 0.000 2.356 124 K HA 0.335 4.656 4.320 0.001 0.000 0.195 124 K C 1.750 178.234 176.600 -0.194 0.000 1.037 124 K CA 0.103 56.312 56.287 -0.130 0.000 1.014 124 K CB -0.603 31.844 32.500 -0.089 0.000 0.815 124 K HN 0.345 nan 8.250 nan 0.000 0.507 125 L N 2.424 123.444 121.223 -0.339 0.000 2.042 125 L HA -0.076 4.264 4.340 0.001 0.000 0.210 125 L C -1.130 175.646 176.870 -0.156 0.000 1.076 125 L CA 1.863 56.489 54.840 -0.356 0.000 0.749 125 L CB -1.214 40.541 42.059 -0.507 0.000 0.893 125 L HN 0.014 nan 8.230 nan 0.000 0.432 126 P HA -0.224 nan 4.420 nan 0.000 0.216 126 P C 1.463 178.791 177.300 0.048 0.000 1.153 126 P CA 1.679 64.852 63.100 0.123 0.000 0.858 126 P CB -0.016 31.777 31.700 0.155 0.000 0.789 127 E N -0.870 119.325 120.200 -0.008 0.000 2.110 127 E HA -0.185 4.165 4.350 0.001 0.000 0.193 127 E C 1.843 178.393 176.600 -0.082 0.000 0.988 127 E CA 1.249 57.631 56.400 -0.030 0.000 0.804 127 E CB -0.339 29.339 29.700 -0.036 0.000 0.745 127 E HN 0.182 nan 8.360 nan 0.000 0.458 128 M N 0.046 119.588 119.600 -0.095 0.000 2.156 128 M HA -0.115 4.366 4.480 0.001 0.000 0.264 128 M C 2.339 178.589 176.300 -0.083 0.000 1.067 128 M CA 1.060 56.312 55.300 -0.080 0.000 1.131 128 M CB -0.124 32.459 32.600 -0.028 0.000 1.368 128 M HN 0.163 nan 8.290 nan 0.000 0.416 129 L N 0.103 121.204 121.223 -0.203 0.000 2.141 129 L HA -0.182 4.158 4.340 0.001 0.000 0.209 129 L C 2.567 179.080 176.870 -0.595 0.000 1.094 129 L CA 1.112 55.710 54.840 -0.403 0.000 0.763 129 L CB -0.680 40.909 42.059 -0.784 0.000 0.908 129 L HN 0.329 nan 8.230 nan 0.000 0.437 130 K N 0.078 120.165 120.400 -0.523 0.000 2.152 130 K HA -0.207 4.113 4.320 0.001 0.000 0.206 130 K C 2.157 178.658 176.600 -0.166 0.000 1.048 130 K CA 1.286 57.440 56.287 -0.223 0.000 0.933 130 K CB 0.103 32.634 32.500 0.051 0.000 0.721 130 K HN 0.156 nan 8.250 nan 0.000 0.447 131 M N -0.267 119.195 119.600 -0.230 0.000 2.229 131 M HA -0.069 4.412 4.480 0.001 0.000 0.264 131 M C 1.766 177.837 176.300 -0.381 0.000 1.063 131 M CA 1.368 56.483 55.300 -0.309 0.000 1.114 131 M CB -0.867 31.489 32.600 -0.407 0.000 1.387 131 M HN 0.074 nan 8.290 nan 0.000 0.420 132 F N 0.691 120.504 119.950 -0.229 0.000 2.293 132 F HA -0.101 4.426 4.527 0.001 0.000 0.297 132 F C 2.520 178.184 175.800 -0.226 0.000 1.089 132 F CA 1.177 59.027 58.000 -0.250 0.000 1.377 132 F CB -0.624 38.192 39.000 -0.307 0.000 1.051 132 F HN 0.166 nan 8.300 nan 0.000 0.511 133 E N 0.676 120.846 120.200 -0.050 0.000 2.077 133 E HA -0.185 4.166 4.350 0.001 0.000 0.193 133 E C 1.672 178.265 176.600 -0.011 0.000 0.989 133 E CA 1.810 58.208 56.400 -0.004 0.000 0.800 133 E CB -0.305 29.452 29.700 0.095 0.000 0.746 133 E HN 0.228 nan 8.360 nan 0.000 0.452 134 D N -0.495 119.875 120.400 -0.049 0.000 2.149 134 D HA -0.123 4.517 4.640 0.001 0.000 0.201 134 D C 1.981 178.227 176.300 -0.089 0.000 0.972 134 D CA 0.872 54.831 54.000 -0.068 0.000 0.835 134 D CB -0.241 40.510 40.800 -0.081 0.000 0.966 134 D HN 0.049 nan 8.370 nan 0.000 0.476 135 R N 1.051 121.487 120.500 -0.106 0.000 2.105 135 R HA -0.029 4.311 4.340 0.001 0.000 0.239 135 R C 1.958 178.217 176.300 -0.068 0.000 1.135 135 R CA 0.871 56.910 56.100 -0.100 0.000 0.967 135 R CB -0.698 29.529 30.300 -0.123 0.000 0.861 135 R HN 0.176 nan 8.270 nan 0.000 0.442 136 L N -0.254 120.935 121.223 -0.058 0.000 2.599 136 L HA 0.099 4.439 4.340 0.001 0.000 0.230 136 L C 0.403 177.260 176.870 -0.021 0.000 1.141 136 L CA -0.394 54.424 54.840 -0.037 0.000 0.877 136 L CB -0.156 41.883 42.059 -0.033 0.000 1.009 136 L HN 0.178 nan 8.230 nan 0.000 0.447 137 C N 1.187 120.449 119.300 -0.064 0.000 2.619 137 C HA 0.104 4.564 4.460 0.001 0.000 0.389 137 C C 1.292 176.230 174.990 -0.086 0.000 1.314 137 C CA 0.154 59.090 59.018 -0.136 0.000 1.678 137 C CB -2.009 25.573 27.740 -0.264 0.000 2.398 137 C HN 0.784 nan 8.230 nan 0.000 0.582 138 H N 1.746 120.810 119.070 -0.010 0.000 3.132 138 H HA -0.130 4.427 4.556 0.001 0.000 0.237 138 H C -0.095 175.222 175.328 -0.018 0.000 1.189 138 H CA 0.778 56.819 56.048 -0.012 0.000 1.129 138 H CB -1.117 28.640 29.762 -0.008 0.000 1.225 138 H HN 0.705 nan 8.280 nan 0.000 0.323 139 K N 0.079 120.528 120.400 0.081 0.000 2.397 139 K HA 0.279 4.599 4.320 0.001 0.000 0.253 139 K C 0.499 177.082 176.600 -0.029 0.000 0.932 139 K CA -0.224 56.076 56.287 0.022 0.000 0.795 139 K CB 1.975 34.479 32.500 0.006 0.000 1.159 139 K HN -0.027 nan 8.250 nan 0.000 0.424 140 T N 1.388 115.884 114.554 -0.097 0.000 2.851 140 T HA -0.017 4.333 4.350 0.001 0.000 0.262 140 T C -0.002 174.444 174.700 -0.423 0.000 1.043 140 T CA 1.385 63.304 62.100 -0.301 0.000 1.140 140 T CB -0.060 68.550 68.868 -0.430 0.000 0.872 140 T HN 0.380 nan 8.240 nan 0.000 0.446 141 Y N -0.732 119.593 120.300 0.041 0.000 2.662 141 Y HA 0.571 5.121 4.550 0.001 0.000 0.335 141 Y C -0.147 175.725 175.900 -0.048 0.000 1.066 141 Y CA -1.794 56.348 58.100 0.070 0.000 1.116 141 Y CB 0.729 39.154 38.460 -0.059 0.000 1.308 141 Y HN -0.113 nan 8.280 nan 0.000 0.502 142 L N 2.171 123.450 121.223 0.092 0.000 2.455 142 L HA 0.093 4.433 4.340 0.001 0.000 0.272 142 L C 0.863 177.683 176.870 -0.085 0.000 1.174 142 L CA 0.315 55.126 54.840 -0.048 0.000 0.869 142 L CB 0.018 42.024 42.059 -0.088 0.000 1.130 142 L HN 0.850 nan 8.230 nan 0.000 0.474 143 N N 1.772 120.416 118.700 -0.093 0.000 2.999 143 N HA -0.155 4.586 4.740 0.001 0.000 0.242 143 N C 0.199 175.572 175.510 -0.228 0.000 1.016 143 N CA 0.912 53.877 53.050 -0.142 0.000 0.894 143 N CB -0.608 37.771 38.487 -0.180 0.000 1.113 143 N HN 1.126 nan 8.380 nan 0.000 0.555 144 G N 0.253 108.985 108.800 -0.114 0.000 2.516 144 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 144 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 144 G C -0.129 174.785 174.900 0.023 0.000 1.165 144 G CA 0.356 45.431 45.100 -0.043 0.000 1.013 144 G HN 0.193 nan 8.290 nan 0.000 0.590 145 D N 1.828 122.292 120.400 0.107 0.000 2.355 145 D HA 0.161 4.802 4.640 0.001 0.000 0.218 145 D C 1.047 177.529 176.300 0.303 0.000 1.004 145 D CA 1.322 55.442 54.000 0.201 0.000 0.880 145 D CB -0.185 40.720 40.800 0.175 0.000 0.911 145 D HN 0.687 nan 8.370 nan 0.000 0.528 146 H N -1.436 117.743 119.070 0.182 0.000 2.569 146 H HA 0.494 5.051 4.556 0.001 0.000 0.357 146 H C -0.353 174.917 175.328 -0.096 0.000 1.153 146 H CA -0.950 55.136 56.048 0.063 0.000 1.193 146 H CB 1.039 30.827 29.762 0.043 0.000 1.602 146 H HN -0.346 nan 8.280 nan 0.000 0.523 147 V N 2.882 122.606 119.914 -0.316 0.000 2.649 147 V HA 0.263 4.383 4.120 0.001 0.000 0.292 147 V C 0.758 176.690 176.094 -0.270 0.000 1.055 147 V CA 0.094 62.008 62.300 -0.643 0.000 1.023 147 V CB 1.123 32.360 31.823 -0.976 0.000 0.992 147 V HN 1.074 nan 8.190 nan 0.000 0.480 148 T N -0.273 114.099 114.554 -0.303 0.000 2.901 148 T HA 0.377 4.727 4.350 0.001 0.000 0.293 148 T C 1.013 175.624 174.700 -0.149 0.000 1.084 148 T CA -0.292 61.742 62.100 -0.110 0.000 1.008 148 T CB 1.443 70.257 68.868 -0.090 0.000 1.170 148 T HN 0.805 nan 8.240 nan 0.000 0.509 149 H N -0.720 118.354 119.070 0.008 0.000 2.422 149 H HA 0.017 4.573 4.556 0.001 0.000 0.298 149 H C -1.465 173.881 175.328 0.030 0.000 1.098 149 H CA 1.470 57.572 56.048 0.091 0.000 1.315 149 H CB -2.277 27.539 29.762 0.091 0.000 1.382 149 H HN 0.399 nan 8.280 nan 0.000 0.523 150 P HA -0.084 nan 4.420 nan 0.000 0.222 150 P C 1.284 178.490 177.300 -0.158 0.000 1.147 150 P CA 1.444 64.385 63.100 -0.265 0.000 0.790 150 P CB 0.060 31.579 31.700 -0.300 0.000 0.780 151 D N -1.287 118.979 120.400 -0.224 0.000 2.117 151 D HA -0.117 4.524 4.640 0.001 0.000 0.197 151 D C 1.562 177.787 176.300 -0.126 0.000 0.987 151 D CA 1.218 55.140 54.000 -0.130 0.000 0.829 151 D CB -0.494 40.075 40.800 -0.385 0.000 0.961 151 D HN 0.200 nan 8.370 nan 0.000 0.460 152 F N 0.588 120.563 119.950 0.041 0.000 2.325 152 F HA 0.045 4.572 4.527 0.001 0.000 0.299 152 F C 2.515 178.381 175.800 0.111 0.000 1.090 152 F CA 0.509 58.549 58.000 0.066 0.000 1.392 152 F CB -0.535 38.456 39.000 -0.015 0.000 1.053 152 F HN -0.116 nan 8.300 nan 0.000 0.521 153 M N -0.866 118.839 119.600 0.176 0.000 2.132 153 M HA -0.153 4.327 4.480 0.001 0.000 0.263 153 M C 2.239 178.544 176.300 0.009 0.000 1.065 153 M CA 1.313 56.658 55.300 0.075 0.000 1.122 153 M CB -0.575 32.033 32.600 0.013 0.000 1.365 153 M HN 0.195 nan 8.290 nan 0.000 0.411 154 L N -0.345 120.850 121.223 -0.047 0.000 2.046 154 L HA -0.195 4.145 4.340 0.001 0.000 0.208 154 L C 2.357 179.249 176.870 0.037 0.000 1.077 154 L CA 1.864 56.599 54.840 -0.175 0.000 0.747 154 L CB -0.984 40.828 42.059 -0.411 0.000 0.896 154 L HN 0.253 nan 8.230 nan 0.000 0.432 155 Y N 0.552 120.939 120.300 0.146 0.000 2.128 155 Y HA -0.324 4.227 4.550 0.001 0.000 0.284 155 Y C 2.431 178.399 175.900 0.114 0.000 1.154 155 Y CA 2.224 60.426 58.100 0.169 0.000 1.149 155 Y CB -0.621 37.925 38.460 0.143 0.000 0.976 155 Y HN 0.513 nan 8.280 nan 0.000 0.505 156 D N -0.255 120.207 120.400 0.105 0.000 2.104 156 D HA -0.238 4.402 4.640 0.001 0.000 0.194 156 D C 2.207 178.469 176.300 -0.062 0.000 0.994 156 D CA 1.863 55.875 54.000 0.020 0.000 0.830 156 D CB -0.464 40.389 40.800 0.089 0.000 0.959 156 D HN 0.434 nan 8.370 nan 0.000 0.452 157 A N 0.043 122.828 122.820 -0.059 0.000 1.908 157 A HA -0.110 4.211 4.320 0.001 0.000 0.218 157 A C 2.459 180.014 177.584 -0.047 0.000 1.181 157 A CA 1.294 53.296 52.037 -0.058 0.000 0.627 157 A CB -0.866 18.069 19.000 -0.109 0.000 0.818 157 A HN 0.398 nan 8.150 nan 0.000 0.445 158 L N -0.682 120.481 121.223 -0.100 0.000 2.056 158 L HA -0.191 4.150 4.340 0.001 0.000 0.207 158 L C 2.440 179.272 176.870 -0.063 0.000 1.078 158 L CA 1.743 56.536 54.840 -0.078 0.000 0.749 158 L CB -0.677 41.336 42.059 -0.077 0.000 0.901 158 L HN 0.485 nan 8.230 nan 0.000 0.433 159 D N 0.036 120.336 120.400 -0.167 0.000 2.104 159 D HA -0.171 4.470 4.640 0.001 0.000 0.194 159 D C 2.063 178.490 176.300 0.212 0.000 0.994 159 D CA 1.368 55.340 54.000 -0.046 0.000 0.830 159 D CB 0.104 40.818 40.800 -0.143 0.000 0.959 159 D HN 0.024 nan 8.370 nan 0.000 0.452 160 V N 0.477 120.465 119.914 0.124 0.000 2.270 160 V HA -0.216 3.905 4.120 0.001 0.000 0.245 160 V C 2.756 179.053 176.094 0.340 0.000 1.043 160 V CA 1.751 64.164 62.300 0.188 0.000 1.014 160 V CB -0.706 31.166 31.823 0.082 0.000 0.645 160 V HN 0.382 nan 8.190 nan 0.000 0.447 161 V N -1.712 118.345 119.914 0.238 0.000 2.626 161 V HA -0.175 3.946 4.120 0.001 0.000 0.252 161 V C 2.194 178.427 176.094 0.232 0.000 1.067 161 V CA 1.643 64.092 62.300 0.248 0.000 1.081 161 V CB -0.943 30.994 31.823 0.190 0.000 0.686 161 V HN 0.455 nan 8.190 nan 0.000 0.468 162 L N -1.497 119.845 121.223 0.199 0.000 2.131 162 L HA -0.113 4.228 4.340 0.001 0.000 0.210 162 L C 2.684 179.653 176.870 0.165 0.000 1.092 162 L CA 1.870 56.782 54.840 0.121 0.000 0.759 162 L CB -0.617 41.451 42.059 0.016 0.000 0.903 162 L HN 0.288 nan 8.230 nan 0.000 0.435 163 Y N -0.987 119.441 120.300 0.214 0.000 2.200 163 Y HA -0.278 4.272 4.550 0.001 0.000 0.290 163 Y C 2.647 178.786 175.900 0.397 0.000 1.137 163 Y CA 1.625 59.913 58.100 0.312 0.000 1.163 163 Y CB -0.200 38.495 38.460 0.392 0.000 0.988 163 Y HN 0.094 nan 8.280 nan 0.000 0.518 164 M N -0.650 119.281 119.600 0.552 0.000 2.175 164 M HA -0.130 4.351 4.480 0.001 0.000 0.264 164 M C -0.391 176.016 176.300 0.179 0.000 1.063 164 M CA 1.778 57.221 55.300 0.239 0.000 1.119 164 M CB 0.316 32.862 32.600 -0.089 0.000 1.377 164 M HN 0.049 nan 8.290 nan 0.000 0.415 165 D N -1.065 119.432 120.400 0.162 0.000 2.323 165 D HA 0.271 4.912 4.640 0.001 0.000 0.242 165 D C -2.357 173.994 176.300 0.085 0.000 1.347 165 D CA -1.729 52.333 54.000 0.103 0.000 0.988 165 D CB 1.320 42.163 40.800 0.072 0.000 1.314 165 D HN -0.079 nan 8.370 nan 0.000 0.564 166 P HA -0.034 nan 4.420 nan 0.000 0.220 166 P C 1.070 178.389 177.300 0.031 0.000 1.144 166 P CA 1.124 64.240 63.100 0.026 0.000 0.800 166 P CB 0.149 31.857 31.700 0.014 0.000 0.772 167 M N -2.008 117.616 119.600 0.040 0.000 2.356 167 M HA 0.087 4.567 4.480 0.001 0.000 0.262 167 M C 1.403 177.731 176.300 0.048 0.000 1.097 167 M CA 0.046 55.367 55.300 0.036 0.000 0.991 167 M CB -0.289 32.324 32.600 0.021 0.000 1.450 167 M HN 0.094 nan 8.290 nan 0.000 0.495 168 C N -0.525 118.817 119.300 0.070 0.000 2.449 168 C HA 0.054 4.515 4.460 0.001 0.000 0.283 168 C C 1.659 176.767 174.990 0.197 0.000 1.453 168 C CA 0.114 59.196 59.018 0.107 0.000 1.779 168 C CB -1.326 26.469 27.740 0.092 0.000 1.779 168 C HN 0.593 nan 8.230 nan 0.000 0.546 169 L N 0.402 121.724 121.223 0.165 0.000 2.728 169 L HA 0.208 4.549 4.340 0.001 0.000 0.238 169 L C 1.507 178.458 176.870 0.135 0.000 1.143 169 L CA 0.117 55.103 54.840 0.243 0.000 0.937 169 L CB -0.385 41.781 42.059 0.177 0.000 1.225 169 L HN 0.127 nan 8.230 nan 0.000 0.507 170 D N 1.758 122.182 120.400 0.039 0.000 2.149 170 D HA -0.173 4.468 4.640 0.001 0.000 0.198 170 D C 2.039 178.262 176.300 -0.128 0.000 0.990 170 D CA 1.509 55.493 54.000 -0.026 0.000 0.839 170 D CB 0.194 40.973 40.800 -0.035 0.000 0.948 170 D HN 0.298 nan 8.370 nan 0.000 0.460 171 A N -0.812 121.812 122.820 -0.327 0.000 2.278 171 A HA 0.153 4.474 4.320 0.001 0.000 0.212 171 A C -0.121 176.982 177.584 -0.802 0.000 1.213 171 A CA -0.076 51.604 52.037 -0.595 0.000 0.840 171 A CB -0.195 18.323 19.000 -0.802 0.000 0.866 171 A HN 0.080 nan 8.150 nan 0.000 0.489 172 F N 0.019 119.977 119.950 0.013 0.000 2.550 172 F HA 0.306 4.833 4.527 0.001 0.000 0.348 172 F C -1.682 174.138 175.800 0.032 0.000 1.219 172 F CA -2.511 55.500 58.000 0.018 0.000 1.203 172 F CB 1.240 40.251 39.000 0.018 0.000 1.436 172 F HN 0.029 nan 8.300 nan 0.000 0.541 173 P HA -0.210 nan 4.420 nan 0.000 0.216 173 P C 1.089 178.465 177.300 0.126 0.000 1.150 173 P CA 1.669 64.832 63.100 0.105 0.000 0.837 173 P CB 0.435 32.170 31.700 0.059 0.000 0.786 174 K N -0.305 120.175 120.400 0.132 0.000 2.097 174 K HA -0.031 4.289 4.320 0.001 0.000 0.205 174 K C 2.381 179.076 176.600 0.158 0.000 1.050 174 K CA 0.987 57.346 56.287 0.121 0.000 0.938 174 K CB -0.500 32.054 32.500 0.090 0.000 0.718 174 K HN 0.192 nan 8.250 nan 0.000 0.442 175 L N 0.575 121.899 121.223 0.168 0.000 2.156 175 L HA -0.137 4.204 4.340 0.001 0.000 0.208 175 L C 2.260 179.270 176.870 0.233 0.000 1.095 175 L CA 0.623 55.565 54.840 0.171 0.000 0.770 175 L CB -0.380 41.739 42.059 0.100 0.000 0.914 175 L HN -0.023 nan 8.230 nan 0.000 0.439 176 V N -0.976 119.056 119.914 0.197 0.000 2.358 176 V HA -0.291 3.829 4.120 0.001 0.000 0.246 176 V C 2.551 178.754 176.094 0.181 0.000 1.047 176 V CA 1.736 64.145 62.300 0.183 0.000 1.035 176 V CB -0.497 31.419 31.823 0.154 0.000 0.658 176 V HN 0.539 nan 8.190 nan 0.000 0.452 177 C N -0.454 118.941 119.300 0.159 0.000 2.440 177 C HA -0.120 4.340 4.460 0.001 0.000 0.278 177 C C 2.570 177.637 174.990 0.127 0.000 1.295 177 C CA 0.864 59.956 59.018 0.123 0.000 1.738 177 C CB -1.184 26.611 27.740 0.092 0.000 1.987 177 C HN 0.660 nan 8.230 nan 0.000 0.492 178 F N 2.265 122.238 119.950 0.038 0.000 2.102 178 F HA -0.162 4.365 4.527 0.001 0.000 0.298 178 F C 2.405 178.260 175.800 0.093 0.000 1.105 178 F CA 2.178 60.193 58.000 0.024 0.000 1.239 178 F CB -0.471 38.535 39.000 0.011 0.000 0.991 178 F HN 0.111 nan 8.300 nan 0.000 0.474 179 K N 0.498 120.997 120.400 0.165 0.000 2.032 179 K HA -0.215 4.106 4.320 0.001 0.000 0.209 179 K C 2.101 178.774 176.600 0.123 0.000 1.048 179 K CA 1.832 58.229 56.287 0.183 0.000 0.927 179 K CB -0.137 32.510 32.500 0.245 0.000 0.712 179 K HN 0.265 nan 8.250 nan 0.000 0.441 180 K N 0.102 120.581 120.400 0.131 0.000 2.097 180 K HA -0.175 4.146 4.320 0.001 0.000 0.206 180 K C 2.304 178.929 176.600 0.043 0.000 1.049 180 K CA 1.397 57.775 56.287 0.152 0.000 0.933 180 K CB -0.143 32.448 32.500 0.152 0.000 0.717 180 K HN 0.141 nan 8.250 nan 0.000 0.442 181 R N 1.068 121.536 120.500 -0.054 0.000 2.081 181 R HA -0.106 4.234 4.340 0.001 0.000 0.235 181 R C 2.089 178.312 176.300 -0.128 0.000 1.131 181 R CA 1.135 57.177 56.100 -0.097 0.000 0.960 181 R CB -0.028 30.168 30.300 -0.174 0.000 0.856 181 R HN 0.058 nan 8.270 nan 0.000 0.436 182 I N 1.457 121.852 120.570 -0.291 0.000 2.252 182 I HA -0.205 3.965 4.170 0.001 0.000 0.245 182 I C 1.790 177.742 176.117 -0.275 0.000 1.102 182 I CA 1.561 62.656 61.300 -0.343 0.000 1.385 182 I CB -1.111 36.523 38.000 -0.609 0.000 1.064 182 I HN 0.315 nan 8.210 nan 0.000 0.414 183 E N 0.953 120.993 120.200 -0.267 0.000 2.268 183 E HA -0.090 4.260 4.350 0.001 0.000 0.195 183 E C 2.101 178.632 176.600 -0.115 0.000 0.995 183 E CA 1.007 57.230 56.400 -0.295 0.000 0.836 183 E CB -0.062 29.352 29.700 -0.477 0.000 0.763 183 E HN 0.462 nan 8.360 nan 0.000 0.491 184 A N 1.048 123.866 122.820 -0.004 0.000 2.169 184 A HA 0.060 4.380 4.320 0.001 0.000 0.212 184 A C 1.109 178.722 177.584 0.047 0.000 1.153 184 A CA -0.118 51.957 52.037 0.063 0.000 0.756 184 A CB -0.187 18.856 19.000 0.072 0.000 0.813 184 A HN 0.073 nan 8.150 nan 0.000 0.471 185 I N 0.902 121.492 120.570 0.034 0.000 2.668 185 I HA 0.004 4.175 4.170 0.001 0.000 0.285 185 I C -1.408 174.746 176.117 0.061 0.000 1.168 185 I CA -1.280 60.066 61.300 0.077 0.000 1.424 185 I CB 0.981 39.055 38.000 0.124 0.000 1.377 185 I HN 0.091 nan 8.210 nan 0.000 0.560 186 P HA -0.260 nan 4.420 nan 0.000 0.217 186 P C 1.099 178.421 177.300 0.036 0.000 1.162 186 P CA 1.588 64.713 63.100 0.042 0.000 0.901 186 P CB 0.148 31.867 31.700 0.033 0.000 0.793 187 Q N -1.403 118.417 119.800 0.033 0.000 2.170 187 Q HA -0.108 4.232 4.340 0.001 0.000 0.203 187 Q C 2.034 178.063 176.000 0.049 0.000 0.976 187 Q CA 1.194 57.010 55.803 0.021 0.000 0.858 187 Q CB -0.782 27.939 28.738 -0.028 0.000 0.907 187 Q HN 0.256 nan 8.270 nan 0.000 0.433 188 I N 0.602 121.202 120.570 0.050 0.000 2.286 188 I HA -0.180 3.990 4.170 0.001 0.000 0.245 188 I C 1.837 177.960 176.117 0.010 0.000 1.104 188 I CA 1.400 62.721 61.300 0.035 0.000 1.397 188 I CB -1.156 36.833 38.000 -0.019 0.000 1.072 188 I HN 0.259 nan 8.210 nan 0.000 0.417 189 D N 1.216 121.611 120.400 -0.009 0.000 2.104 189 D HA -0.272 4.368 4.640 0.001 0.000 0.194 189 D C 2.279 178.578 176.300 -0.002 0.000 0.994 189 D CA 1.689 55.678 54.000 -0.019 0.000 0.830 189 D CB 0.022 40.840 40.800 0.031 0.000 0.959 189 D HN 0.185 nan 8.370 nan 0.000 0.452 190 K N -1.320 119.101 120.400 0.034 0.000 2.057 190 K HA -0.237 4.084 4.320 0.001 0.000 0.207 190 K C 2.224 178.862 176.600 0.065 0.000 1.049 190 K CA 1.168 57.482 56.287 0.045 0.000 0.931 190 K CB -0.426 32.108 32.500 0.056 0.000 0.714 190 K HN 0.258 nan 8.250 nan 0.000 0.440 191 Y N 1.606 121.883 120.300 -0.039 0.000 2.145 191 Y HA -0.153 4.398 4.550 0.001 0.000 0.286 191 Y C 1.694 177.546 175.900 -0.079 0.000 1.145 191 Y CA 1.485 59.572 58.100 -0.023 0.000 1.148 191 Y CB -0.286 38.166 38.460 -0.012 0.000 0.981 191 Y HN 0.015 nan 8.280 nan 0.000 0.507 192 L N 0.032 121.064 121.223 -0.319 0.000 2.265 192 L HA -0.206 4.135 4.340 0.001 0.000 0.215 192 L C 1.800 178.376 176.870 -0.490 0.000 1.117 192 L CA 1.548 55.954 54.840 -0.724 0.000 0.782 192 L CB -0.397 41.338 42.059 -0.540 0.000 0.914 192 L HN 0.196 nan 8.230 nan 0.000 0.441 193 K N -0.774 119.499 120.400 -0.212 0.000 2.358 193 K HA 0.093 4.414 4.320 0.001 0.000 0.197 193 K C 1.057 177.634 176.600 -0.038 0.000 1.025 193 K CA -0.030 56.208 56.287 -0.082 0.000 1.104 193 K CB 0.525 33.009 32.500 -0.026 0.000 0.855 193 K HN 0.265 nan 8.250 nan 0.000 0.531 194 S N 0.268 115.930 115.700 -0.064 0.000 2.661 194 S HA 0.044 4.515 4.470 0.001 0.000 0.265 194 S C 1.283 175.889 174.600 0.010 0.000 1.225 194 S CA -0.255 57.939 58.200 -0.009 0.000 0.986 194 S CB 1.371 64.588 63.200 0.028 0.000 1.008 194 S HN 0.154 nan 8.310 nan 0.000 0.565 195 S N -0.419 115.299 115.700 0.030 0.000 2.558 195 S HA 0.134 4.604 4.470 0.001 0.000 0.217 195 S C 1.122 175.749 174.600 0.045 0.000 0.975 195 S CA -0.150 58.073 58.200 0.039 0.000 0.912 195 S CB -0.443 62.777 63.200 0.033 0.000 0.776 195 S HN 0.721 nan 8.310 nan 0.000 0.526 196 K N 0.072 120.505 120.400 0.055 0.000 2.400 196 K HA 0.129 4.450 4.320 0.001 0.000 0.194 196 K C -0.097 176.549 176.600 0.077 0.000 1.033 196 K CA -0.114 56.239 56.287 0.110 0.000 1.021 196 K CB -0.032 32.609 32.500 0.235 0.000 0.808 196 K HN 0.491 nan 8.250 nan 0.000 0.505 197 Y N 1.952 122.085 120.300 -0.278 0.000 2.442 197 Y HA 0.088 4.638 4.550 0.001 0.000 0.330 197 Y C -0.107 175.742 175.900 -0.086 0.000 1.129 197 Y CA -0.517 57.348 58.100 -0.391 0.000 1.365 197 Y CB 0.302 38.471 38.460 -0.485 0.000 1.233 197 Y HN -0.091 nan 8.280 nan 0.000 0.529 198 I N 7.540 127.773 120.570 -0.561 0.000 2.388 198 I HA 0.283 4.454 4.170 0.001 0.000 0.281 198 I C 0.732 176.383 176.117 -0.777 0.000 1.046 198 I CA -0.294 60.740 61.300 -0.444 0.000 1.187 198 I CB 1.106 39.018 38.000 -0.147 0.000 1.351 198 I HN 0.868 nan 8.210 nan 0.000 0.472 199 A N 7.315 129.680 122.820 -0.758 0.000 2.067 199 A HA 0.013 4.333 4.320 0.001 0.000 0.217 199 A C 0.478 178.058 177.584 -0.006 0.000 1.156 199 A CA 0.726 52.502 52.037 -0.436 0.000 0.683 199 A CB 0.301 19.289 19.000 -0.019 0.000 0.808 199 A HN 0.757 nan 8.150 nan 0.000 0.455 200 W N -0.232 120.925 121.300 -0.238 0.000 3.248 200 W HA 0.368 5.029 4.660 0.001 0.000 0.311 200 W C -3.245 173.146 176.519 -0.212 0.000 1.258 200 W CA -1.558 55.651 57.345 -0.225 0.000 1.191 200 W CB 1.320 30.698 29.460 -0.137 0.000 1.389 200 W HN -0.122 nan 8.180 nan 0.000 0.561 201 P HA 0.169 nan 4.420 nan 0.000 0.276 201 P C 0.634 177.206 177.300 -1.212 0.000 1.261 201 P CA -0.097 62.029 63.100 -1.624 0.000 0.800 201 P CB 1.687 32.653 31.700 -1.223 0.000 1.066 202 L N -1.597 118.745 121.223 -1.467 0.000 2.162 202 L HA 0.013 4.353 4.340 0.001 0.000 0.205 202 L C 1.577 178.050 176.870 -0.662 0.000 1.086 202 L CA 0.969 55.250 54.840 -0.931 0.000 0.778 202 L CB -0.556 40.895 42.059 -1.013 0.000 0.928 202 L HN 0.355 nan 8.230 nan 0.000 0.446 203 Q N -0.250 119.094 119.800 -0.761 0.000 2.990 203 Q HA 0.402 4.743 4.340 0.001 0.000 0.255 203 Q C -0.053 175.600 176.000 -0.579 0.000 1.040 203 Q CA -0.438 55.047 55.803 -0.531 0.000 0.897 203 Q CB 0.378 28.735 28.738 -0.636 0.000 1.429 203 Q HN 0.090 nan 8.270 nan 0.000 0.497 204 G N -0.176 108.421 108.800 -0.339 0.000 2.544 204 G HA2 0.011 3.972 3.960 0.001 0.000 0.242 204 G HA3 0.011 3.972 3.960 0.001 0.000 0.242 204 G C 0.389 175.060 174.900 -0.383 0.000 1.247 204 G CA -0.389 44.473 45.100 -0.397 0.000 0.840 204 G HN 0.535 nan 8.290 nan 0.000 0.578 205 W N -0.154 120.997 121.300 -0.247 0.000 2.331 205 W HA -0.159 4.502 4.660 0.001 0.000 0.291 205 W C 2.412 178.838 176.519 -0.156 0.000 1.214 205 W CA 1.205 58.429 57.345 -0.201 0.000 1.228 205 W CB -0.254 29.105 29.460 -0.168 0.000 1.135 205 W HN 0.688 nan 8.180 nan 0.000 0.537 206 Q N -0.161 119.704 119.800 0.109 0.000 2.436 206 Q HA 0.117 4.457 4.340 0.001 0.000 0.209 206 Q C 1.184 177.181 176.000 -0.006 0.000 0.965 206 Q CA 0.226 56.071 55.803 0.070 0.000 0.910 206 Q CB -0.287 28.510 28.738 0.099 0.000 0.980 206 Q HN 0.013 nan 8.270 nan 0.000 0.491 207 A N 0.680 123.383 122.820 -0.195 0.000 2.520 207 A HA -0.001 4.320 4.320 0.001 0.000 0.235 207 A C 1.077 178.466 177.584 -0.326 0.000 1.065 207 A CA 0.223 51.941 52.037 -0.532 0.000 0.764 207 A CB 0.357 18.711 19.000 -1.077 0.000 1.002 207 A HN 0.177 nan 8.150 nan 0.000 0.502 208 T N 1.194 115.577 114.554 -0.286 0.000 2.904 208 T HA 0.028 4.379 4.350 0.001 0.000 0.267 208 T C 0.183 174.736 174.700 -0.245 0.000 1.059 208 T CA 1.493 63.496 62.100 -0.161 0.000 1.137 208 T CB -0.258 68.581 68.868 -0.049 0.000 0.879 208 T HN 0.513 nan 8.240 nan 0.000 0.467 209 F N 0.502 120.043 119.950 -0.681 0.000 2.482 209 F HA 0.567 5.095 4.527 0.001 0.000 0.331 209 F C 0.860 176.322 175.800 -0.563 0.000 1.115 209 F CA -0.819 56.740 58.000 -0.735 0.000 0.955 209 F CB 1.246 39.344 39.000 -1.503 0.000 1.136 209 F HN 0.225 nan 8.300 nan 0.000 0.452 210 G N 3.253 111.233 108.800 -1.367 0.000 2.160 210 G HA2 -0.115 3.846 3.960 0.001 0.000 0.251 210 G HA3 -0.115 3.846 3.960 0.001 0.000 0.251 210 G C 0.267 174.504 174.900 -1.105 0.000 1.008 210 G CA 0.188 44.408 45.100 -1.467 0.000 0.724 210 G HN 1.314 nan 8.290 nan 0.000 0.514 211 G N -1.542 106.938 108.800 -0.533 0.000 2.795 211 G HA2 0.964 4.925 3.960 0.001 0.000 0.267 211 G HA3 0.964 4.925 3.960 0.001 0.000 0.267 211 G C 0.734 175.686 174.900 0.087 0.000 1.362 211 G CA 0.521 45.420 45.100 -0.334 0.000 1.048 211 G HN 2.041 nan 8.290 nan 0.000 0.547 212 G N -1.138 107.752 108.800 0.150 0.000 2.781 212 G HA2 -0.113 3.848 3.960 0.001 0.000 0.683 212 G HA3 -0.113 3.848 3.960 0.001 0.000 0.683 212 G C 0.082 175.217 174.900 0.392 0.000 1.390 212 G CA 0.319 45.583 45.100 0.274 0.000 0.850 212 G HN 0.539 nan 8.290 nan 0.000 0.557 213 D N 0.275 120.790 120.400 0.192 0.000 2.277 213 D HA 0.121 4.762 4.640 0.001 0.000 0.208 213 D C 1.008 177.110 176.300 -0.330 0.000 0.962 213 D CA 1.606 55.581 54.000 -0.043 0.000 0.865 213 D CB 0.040 40.639 40.800 -0.335 0.000 0.939 213 D HN 0.525 nan 8.370 nan 0.000 0.510 214 H N -1.538 117.608 119.070 0.128 0.000 2.961 214 H HA 0.248 4.805 4.556 0.001 0.000 0.371 214 H C -2.460 172.370 175.328 -0.831 0.000 1.190 214 H CA -1.776 54.112 56.048 -0.267 0.000 1.138 214 H CB 1.631 31.298 29.762 -0.158 0.000 1.816 214 H HN -0.187 nan 8.280 nan 0.000 0.551 215 P HA 0.009 nan 4.420 nan 0.000 0.265 215 P C -2.027 174.907 177.300 -0.610 0.000 1.222 215 P CA -0.646 61.466 63.100 -1.647 0.000 0.767 215 P CB 1.043 31.990 31.700 -1.255 0.000 0.801 216 P HA -0.008 nan 4.420 nan 0.000 0.215 216 P C -0.366 176.886 177.300 -0.080 0.000 1.173 216 P CA 1.218 64.244 63.100 -0.123 0.000 0.663 216 P CB 0.232 31.923 31.700 -0.014 0.000 0.720 217 K N -2.999 117.401 120.400 -0.001 0.000 2.533 217 K HA 0.504 4.824 4.320 0.001 0.000 0.272 217 K C -0.124 176.529 176.600 0.088 0.000 0.985 217 K CA -0.767 55.537 56.287 0.028 0.000 0.876 217 K CB 0.672 33.186 32.500 0.024 0.000 1.452 217 K HN 0.314 nan 8.250 nan 0.000 0.439 218 S N -0.719 115.035 115.700 0.089 0.000 3.490 218 S HA -0.193 4.277 4.470 0.001 0.000 0.301 218 S C -0.339 174.382 174.600 0.201 0.000 1.233 218 S CA 1.859 60.134 58.200 0.125 0.000 0.914 218 S CB -1.293 61.986 63.200 0.131 0.000 1.047 218 S HN 0.788 nan 8.310 nan 0.000 0.602 219 D N -0.315 120.212 120.400 0.212 0.000 2.315 219 D HA 0.158 4.799 4.640 0.001 0.000 0.272 219 D C -2.505 173.982 176.300 0.311 0.000 1.238 219 D CA 0.486 54.706 54.000 0.367 0.000 1.160 219 D CB -0.638 40.456 40.800 0.490 0.000 1.780 219 D HN 0.400 nan 8.370 nan 0.000 0.484 220 P HA 0.040 nan 4.420 nan 0.000 0.248 220 P C -0.533 176.657 177.300 -0.184 0.000 1.550 220 P CA 0.900 64.024 63.100 0.040 0.000 1.252 220 P CB -0.292 31.389 31.700 -0.031 0.000 1.869 221 Q N 2.532 122.068 119.800 -0.440 0.000 2.786 221 Q HA 0.301 4.642 4.340 0.001 0.000 0.240 221 Q C -1.339 174.383 176.000 -0.463 0.000 0.928 221 Q CA -0.169 55.447 55.803 -0.311 0.000 0.721 221 Q CB 0.847 29.507 28.738 -0.130 0.000 1.318 221 Q HN 0.211 nan 8.270 nan 0.000 0.474 222 Q N 2.922 122.473 119.800 -0.416 0.000 2.643 222 Q HA 0.150 4.491 4.340 0.001 0.000 0.225 222 Q C -1.381 174.522 176.000 -0.161 0.000 0.786 222 Q CA -0.304 55.280 55.803 -0.365 0.000 0.953 222 Q CB 0.409 28.911 28.738 -0.394 0.000 1.517 222 Q HN 0.959 nan 8.270 nan 0.000 0.457 223 H N 0.945 120.030 119.070 0.024 0.000 2.598 223 H HA 0.390 4.947 4.556 0.001 0.000 0.371 223 H C -0.281 175.159 175.328 0.186 0.000 1.468 223 H CA 0.636 56.733 56.048 0.082 0.000 1.454 223 H CB 0.250 30.049 29.762 0.061 0.000 1.579 223 H HN 0.773 nan 8.280 nan 0.000 0.611 224 H N -0.407 118.837 119.070 0.290 0.000 3.173 224 H HA -0.157 4.400 4.556 0.001 0.000 0.314 224 H C -1.184 174.224 175.328 0.134 0.000 0.930 224 H CA 0.399 56.560 56.048 0.189 0.000 0.983 224 H CB -0.796 29.114 29.762 0.246 0.000 1.568 224 H HN 0.554 nan 8.280 nan 0.000 0.343 225 L N 2.140 123.502 121.223 0.233 0.000 2.690 225 L HA 0.440 4.781 4.340 0.001 0.000 0.252 225 L C 1.252 178.140 176.870 0.030 0.000 0.939 225 L CA -0.113 54.755 54.840 0.047 0.000 1.151 225 L CB 0.742 42.879 42.059 0.131 0.000 1.606 225 L HN 0.420 nan 8.230 nan 0.000 0.370 226 G N -1.699 107.104 108.800 0.005 0.000 3.430 226 G HA2 0.517 4.478 3.960 0.001 0.000 0.222 226 G HA3 0.517 4.478 3.960 0.001 0.000 0.222 226 G C 0.341 175.310 174.900 0.115 0.000 1.102 226 G CA 0.844 45.964 45.100 0.034 0.000 0.927 226 G HN 1.156 nan 8.290 nan 0.000 0.597 227 G N 0.204 109.126 108.800 0.203 0.000 2.715 227 G HA2 0.327 4.288 3.960 0.001 0.000 0.221 227 G HA3 0.327 4.288 3.960 0.001 0.000 0.221 227 G C 0.747 175.794 174.900 0.245 0.000 1.204 227 G CA 1.589 46.807 45.100 0.196 0.000 1.063 227 G HN 1.954 nan 8.290 nan 0.000 0.586 228 A N -1.349 121.564 122.820 0.155 0.000 2.800 228 A HA -0.088 4.232 4.320 0.001 0.000 0.292 228 A C 1.607 179.249 177.584 0.098 0.000 1.474 228 A CA 2.292 54.398 52.037 0.115 0.000 0.744 228 A CB -1.545 17.524 19.000 0.115 0.000 1.044 228 A HN 1.387 nan 8.150 nan 0.000 0.489 229 K N 0.007 120.483 120.400 0.126 0.000 2.228 229 K HA -0.073 4.247 4.320 0.001 0.000 0.202 229 K C 1.480 178.250 176.600 0.283 0.000 1.051 229 K CA 1.449 57.837 56.287 0.169 0.000 0.960 229 K CB -0.044 32.508 32.500 0.087 0.000 0.743 229 K HN 0.899 nan 8.250 nan 0.000 0.458 230 Q N 0.401 120.359 119.800 0.263 0.000 2.292 230 Q HA 0.152 4.493 4.340 0.001 0.000 0.247 230 Q C 0.178 176.303 176.000 0.208 0.000 0.911 230 Q CA 0.366 56.396 55.803 0.379 0.000 0.948 230 Q CB -0.317 28.598 28.738 0.295 0.000 1.093 230 Q HN 0.240 nan 8.270 nan 0.000 0.428 231 A N 0.018 122.934 122.820 0.160 0.000 3.102 231 A HA -0.293 4.028 4.320 0.001 0.000 0.332 231 A C 1.001 178.624 177.584 0.066 0.000 1.862 231 A CA 1.179 53.279 52.037 0.104 0.000 0.967 231 A CB -2.548 16.534 19.000 0.137 0.000 1.442 231 A HN 1.542 nan 8.150 nan 0.000 0.640 232 G N -1.130 107.716 108.800 0.077 0.000 2.547 232 G HA2 0.178 4.139 3.960 0.001 0.000 0.226 232 G HA3 0.178 4.139 3.960 0.001 0.000 0.226 232 G C -0.208 174.719 174.900 0.045 0.000 0.871 232 G CA 1.124 46.258 45.100 0.058 0.000 1.142 232 G HN 1.699 nan 8.290 nan 0.000 0.362 233 D N -1.245 119.180 120.400 0.042 0.000 1.996 233 D HA 0.145 4.786 4.640 0.001 0.000 0.613 233 D C 0.768 177.076 176.300 0.013 0.000 0.806 233 D CA 1.103 55.124 54.000 0.036 0.000 1.127 233 D CB 0.638 41.470 40.800 0.053 0.000 1.417 233 D HN 1.215 nan 8.370 nan 0.000 0.450 234 V N 0.000 119.921 119.914 0.011 0.000 2.409 234 V HA 0.000 4.121 4.120 0.001 0.000 0.244 234 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 234 V CB 0.000 31.805 31.823 -0.030 0.000 1.184 234 V HN 0.000 nan 8.190 nan 0.000 0.556