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 3c0t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQELYLLGVV PSRRFEAVVN SLSKTLDGPK TILEFWVVYR PKXXXXXXPR DATA SEQUENCE QPDSWLRLCS NIESHDETDT EWSKNTQWSM YLEGNSEPKR EDKCGIRPVN DATA SEQUENCE RAKLTNGSVT EFVEKMGYEF SHEYIIQGLE YFFFDTTVRI YQTLIPSQQR DATA SEQUENCE SIKPPFHPMN EEQPWILHVY THVADASNQV AMAKAEANLT KVKTLLSAFC DATA SEQUENCE DLKNVRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.135 0.000 1.140 1 M CA 0.000 55.350 55.300 0.084 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 Q N 2.711 122.616 119.800 0.176 0.000 2.322 2 Q HA 0.465 4.805 4.340 -0.000 0.000 0.265 2 Q C -1.500 174.688 176.000 0.313 0.000 0.985 2 Q CA -0.170 55.756 55.803 0.206 0.000 0.849 2 Q CB 1.930 30.760 28.738 0.153 0.000 1.274 2 Q HN 0.578 nan 8.270 nan 0.000 0.449 3 E N 3.624 124.028 120.200 0.339 0.000 2.113 3 E HA 0.381 4.731 4.350 -0.000 0.000 0.273 3 E C -1.263 175.547 176.600 0.351 0.000 0.924 3 E CA -0.649 55.978 56.400 0.379 0.000 0.764 3 E CB 0.632 30.567 29.700 0.392 0.000 1.104 3 E HN 0.459 nan 8.360 nan 0.000 0.406 4 L N 5.747 127.131 121.223 0.268 0.000 2.309 4 L HA 0.455 4.794 4.340 -0.000 0.000 0.282 4 L C -0.596 176.447 176.870 0.287 0.000 1.036 4 L CA -0.471 54.483 54.840 0.189 0.000 0.806 4 L CB 0.636 42.751 42.059 0.094 0.000 1.220 4 L HN 0.509 nan 8.230 nan 0.000 0.429 5 Y N 1.155 121.548 120.300 0.155 0.000 2.705 5 Y HA 0.884 5.434 4.550 -0.000 0.000 0.332 5 Y C -1.761 174.237 175.900 0.163 0.000 1.221 5 Y CA -1.621 56.615 58.100 0.226 0.000 1.059 5 Y CB 1.363 40.052 38.460 0.381 0.000 1.298 5 Y HN 0.300 nan 8.280 nan 0.000 0.459 6 L N 2.242 123.685 121.223 0.366 0.000 2.445 6 L HA 0.627 4.967 4.340 -0.000 0.000 0.262 6 L C -1.337 175.738 176.870 0.341 0.000 0.974 6 L CA -0.846 54.120 54.840 0.211 0.000 0.822 6 L CB 2.629 44.756 42.059 0.113 0.000 1.339 6 L HN 0.668 nan 8.230 nan 0.000 0.409 7 L N 1.013 122.370 121.223 0.223 0.000 2.370 7 L HA 0.936 5.276 4.340 -0.000 0.000 0.266 7 L C -0.094 176.836 176.870 0.099 0.000 1.002 7 L CA -0.462 54.476 54.840 0.162 0.000 0.818 7 L CB 2.326 44.442 42.059 0.095 0.000 1.325 7 L HN 0.727 nan 8.230 nan 0.000 0.418 8 G N 0.726 109.579 108.800 0.089 0.000 2.692 8 G HA2 0.583 4.543 3.960 -0.000 0.000 0.291 8 G HA3 0.583 4.543 3.960 -0.000 0.000 0.291 8 G C -2.273 172.659 174.900 0.054 0.000 1.423 8 G CA -0.440 44.699 45.100 0.063 0.000 0.843 8 G HN 0.337 nan 8.290 nan 0.000 0.486 9 V N 0.005 119.948 119.914 0.049 0.000 2.604 9 V HA 0.724 4.844 4.120 -0.000 0.000 0.305 9 V C -0.899 175.248 176.094 0.088 0.000 1.043 9 V CA -0.604 61.727 62.300 0.051 0.000 0.888 9 V CB 1.984 33.819 31.823 0.021 0.000 0.995 9 V HN 0.630 nan 8.190 nan 0.000 0.429 10 V N 8.378 128.376 119.914 0.140 0.000 2.376 10 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 10 V C -2.400 173.827 176.094 0.222 0.000 1.015 10 V CA -1.913 60.490 62.300 0.173 0.000 0.834 10 V CB 1.836 33.776 31.823 0.195 0.000 1.001 10 V HN 0.794 nan 8.190 nan 0.000 0.428 11 P HA 0.053 nan 4.420 nan 0.000 0.266 11 P C 1.056 178.500 177.300 0.239 0.000 1.195 11 P CA 0.359 63.553 63.100 0.157 0.000 0.768 11 P CB 0.747 32.507 31.700 0.100 0.000 0.838 12 S N 2.976 118.822 115.700 0.245 0.000 2.387 12 S HA -0.233 4.237 4.470 -0.000 0.000 0.230 12 S C 1.639 176.378 174.600 0.232 0.000 1.035 12 S CA 1.616 59.999 58.200 0.305 0.000 1.014 12 S CB -0.463 62.847 63.200 0.184 0.000 0.836 12 S HN 0.471 nan 8.310 nan 0.000 0.466 13 R N 0.271 120.861 120.500 0.150 0.000 2.189 13 R HA 0.075 4.415 4.340 -0.000 0.000 0.223 13 R C 2.025 178.386 176.300 0.102 0.000 1.092 13 R CA 1.130 57.297 56.100 0.110 0.000 0.989 13 R CB -0.358 29.985 30.300 0.073 0.000 0.876 13 R HN 0.303 nan 8.270 nan 0.000 0.457 14 R N -0.308 120.257 120.500 0.109 0.000 2.334 14 R HA 0.096 4.436 4.340 -0.000 0.000 0.216 14 R C 1.255 177.566 176.300 0.018 0.000 0.905 14 R CA -0.053 56.079 56.100 0.053 0.000 1.064 14 R CB -0.105 30.221 30.300 0.045 0.000 1.046 14 R HN 0.144 nan 8.270 nan 0.000 0.508 15 F N 2.674 122.576 119.950 -0.080 0.000 2.063 15 F HA -0.320 4.207 4.527 -0.000 0.000 0.298 15 F C 2.288 177.948 175.800 -0.233 0.000 1.109 15 F CA 2.077 59.937 58.000 -0.235 0.000 1.212 15 F CB -0.087 38.722 39.000 -0.320 0.000 0.973 15 F HN 0.020 nan 8.300 nan 0.000 0.480 16 E N -0.033 120.101 120.200 -0.110 0.000 2.038 16 E HA -0.263 4.086 4.350 -0.000 0.000 0.195 16 E C 2.274 178.693 176.600 -0.302 0.000 1.000 16 E CA 1.235 57.510 56.400 -0.209 0.000 0.803 16 E CB -0.435 29.247 29.700 -0.029 0.000 0.750 16 E HN 0.494 nan 8.360 nan 0.000 0.448 17 A N 0.345 123.032 122.820 -0.223 0.000 1.933 17 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 17 A C 2.388 179.738 177.584 -0.390 0.000 1.175 17 A CA 1.418 53.309 52.037 -0.244 0.000 0.628 17 A CB -0.545 18.362 19.000 -0.155 0.000 0.814 17 A HN 0.236 nan 8.150 nan 0.000 0.444 18 V N -0.521 119.139 119.914 -0.423 0.000 2.358 18 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 18 V C 2.565 178.262 176.094 -0.661 0.000 1.047 18 V CA 1.828 63.793 62.300 -0.558 0.000 1.035 18 V CB -0.599 31.026 31.823 -0.331 0.000 0.658 18 V HN 0.367 nan 8.190 nan 0.000 0.452 19 V N 0.670 120.179 119.914 -0.676 0.000 2.343 19 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 19 V C 2.345 178.174 176.094 -0.442 0.000 1.051 19 V CA 2.085 64.023 62.300 -0.604 0.000 1.036 19 V CB -0.818 30.530 31.823 -0.793 0.000 0.654 19 V HN 0.570 nan 8.190 nan 0.000 0.451 20 N N 0.147 118.606 118.700 -0.402 0.000 2.166 20 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 20 N C 2.095 177.387 175.510 -0.364 0.000 1.019 20 N CA 1.718 54.589 53.050 -0.298 0.000 0.856 20 N CB -0.340 38.005 38.487 -0.237 0.000 0.993 20 N HN 0.395 nan 8.380 nan 0.000 0.426 21 S N 1.126 116.494 115.700 -0.553 0.000 2.368 21 S HA 0.032 4.502 4.470 -0.000 0.000 0.225 21 S C 2.119 176.351 174.600 -0.614 0.000 1.030 21 S CA 0.579 58.357 58.200 -0.703 0.000 0.999 21 S CB -0.156 62.153 63.200 -1.484 0.000 0.844 21 S HN 0.256 nan 8.310 nan 0.000 0.459 22 L N 0.868 121.675 121.223 -0.693 0.000 2.141 22 L HA -0.055 4.285 4.340 -0.000 0.000 0.209 22 L C 2.400 178.884 176.870 -0.642 0.000 1.094 22 L CA 0.867 55.280 54.840 -0.711 0.000 0.763 22 L CB -0.448 40.975 42.059 -1.061 0.000 0.908 22 L HN 0.242 nan 8.230 nan 0.000 0.437 23 S N -0.665 114.821 115.700 -0.357 0.000 2.436 23 S HA -0.139 4.331 4.470 -0.000 0.000 0.228 23 S C 1.933 176.472 174.600 -0.102 0.000 1.014 23 S CA 0.896 59.068 58.200 -0.047 0.000 0.950 23 S CB 0.016 63.229 63.200 0.022 0.000 0.784 23 S HN 0.335 nan 8.310 nan 0.000 0.504 24 K N 1.154 121.450 120.400 -0.174 0.000 2.186 24 K HA -0.040 4.280 4.320 -0.000 0.000 0.202 24 K C 1.912 178.419 176.600 -0.156 0.000 1.052 24 K CA 1.578 57.782 56.287 -0.137 0.000 0.965 24 K CB -0.051 32.367 32.500 -0.137 0.000 0.746 24 K HN 0.466 nan 8.250 nan 0.000 0.457 25 T N -1.958 112.465 114.554 -0.219 0.000 2.990 25 T HA 0.276 4.626 4.350 -0.000 0.000 0.250 25 T C 0.808 175.135 174.700 -0.621 0.000 1.041 25 T CA -0.429 61.491 62.100 -0.300 0.000 1.010 25 T CB 0.091 68.856 68.868 -0.172 0.000 1.003 25 T HN -0.021 nan 8.240 nan 0.000 0.499 26 L N 0.787 121.709 121.223 -0.502 0.000 2.271 26 L HA 0.648 4.988 4.340 -0.000 0.000 0.265 26 L C -0.729 176.085 176.870 -0.094 0.000 1.013 26 L CA -1.462 53.050 54.840 -0.545 0.000 0.820 26 L CB 1.331 43.199 42.059 -0.318 0.000 1.352 26 L HN -0.013 nan 8.230 nan 0.000 0.443 27 D N -0.003 120.498 120.400 0.168 0.000 2.253 27 D HA 0.612 5.252 4.640 -0.000 0.000 0.249 27 D C 0.373 176.917 176.300 0.406 0.000 1.049 27 D CA 0.559 54.742 54.000 0.304 0.000 0.929 27 D CB 1.821 42.845 40.800 0.374 0.000 1.176 27 D HN 0.770 nan 8.370 nan 0.000 0.437 28 G N 1.209 110.173 108.800 0.274 0.000 2.342 28 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.220 28 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.220 28 G C -2.849 171.993 174.900 -0.097 0.000 1.243 28 G CA -0.739 44.424 45.100 0.105 0.000 1.083 28 G HN 0.491 nan 8.290 nan 0.000 0.500 29 P HA 0.602 nan 4.420 nan 0.000 0.289 29 P C -1.322 175.834 177.300 -0.241 0.000 1.300 29 P CA -0.578 62.083 63.100 -0.732 0.000 0.828 29 P CB 1.724 32.637 31.700 -1.312 0.000 1.235 30 K N -1.132 119.170 120.400 -0.162 0.000 2.371 30 K HA 0.511 4.831 4.320 -0.000 0.000 0.251 30 K C -0.214 176.378 176.600 -0.012 0.000 0.934 30 K CA -0.596 55.688 56.287 -0.005 0.000 0.798 30 K CB 1.282 33.862 32.500 0.134 0.000 1.204 30 K HN 0.474 nan 8.250 nan 0.000 0.427 31 T N 0.772 115.340 114.554 0.023 0.000 2.898 31 T HA 0.315 4.665 4.350 -0.000 0.000 0.301 31 T C 0.325 175.076 174.700 0.086 0.000 1.049 31 T CA -0.585 61.551 62.100 0.059 0.000 1.095 31 T CB 0.273 69.182 68.868 0.069 0.000 0.976 31 T HN 0.466 nan 8.240 nan 0.000 0.539 32 I N 2.799 123.442 120.570 0.122 0.000 2.466 32 I HA 0.501 4.671 4.170 -0.000 0.000 0.289 32 I C -0.889 175.314 176.117 0.144 0.000 1.026 32 I CA -1.000 60.380 61.300 0.134 0.000 1.078 32 I CB 1.480 39.578 38.000 0.163 0.000 1.249 32 I HN 0.666 nan 8.210 nan 0.000 0.429 33 L N 7.233 128.522 121.223 0.109 0.000 2.568 33 L HA 0.444 4.784 4.340 -0.000 0.000 0.262 33 L C -0.836 176.063 176.870 0.049 0.000 0.980 33 L CA 0.039 54.937 54.840 0.097 0.000 0.882 33 L CB 1.234 43.357 42.059 0.106 0.000 1.198 33 L HN 0.564 nan 8.230 nan 0.000 0.425 34 E N 3.593 123.825 120.200 0.053 0.000 2.256 34 E HA 0.425 4.775 4.350 -0.000 0.000 0.267 34 E C -1.604 174.986 176.600 -0.018 0.000 0.892 34 E CA -0.690 55.708 56.400 -0.004 0.000 0.775 34 E CB 2.780 32.495 29.700 0.024 0.000 1.207 34 E HN 0.385 nan 8.360 nan 0.000 0.420 35 F N 1.998 121.818 119.950 -0.216 0.000 2.411 35 F HA 0.420 4.947 4.527 -0.001 0.000 0.352 35 F C -1.296 174.452 175.800 -0.088 0.000 1.123 35 F CA -0.563 57.364 58.000 -0.121 0.000 1.044 35 F CB 0.717 39.645 39.000 -0.120 0.000 1.135 35 F HN 0.421 nan 8.300 nan 0.000 0.461 36 W N 6.475 127.646 121.300 -0.214 0.000 2.529 36 W HA 0.620 5.280 4.660 -0.001 0.000 0.321 36 W C -1.110 175.350 176.519 -0.099 0.000 1.047 36 W CA -1.049 56.180 57.345 -0.194 0.000 1.216 36 W CB 1.857 30.819 29.460 -0.830 0.000 1.357 36 W HN 0.399 nan 8.180 nan 0.000 0.489 37 V N 1.896 122.040 119.914 0.384 0.000 2.531 37 V HA 0.818 4.938 4.120 -0.000 0.000 0.301 37 V C -1.182 175.021 176.094 0.182 0.000 1.034 37 V CA -0.988 61.498 62.300 0.310 0.000 0.865 37 V CB 1.161 33.229 31.823 0.409 0.000 0.995 37 V HN 0.257 nan 8.190 nan 0.000 0.424 38 V N 5.916 125.766 119.914 -0.108 0.000 2.483 38 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 38 V C -0.905 175.021 176.094 -0.279 0.000 1.035 38 V CA -0.440 61.794 62.300 -0.110 0.000 0.896 38 V CB 1.584 33.211 31.823 -0.326 0.000 0.986 38 V HN 0.893 nan 8.190 nan 0.000 0.447 39 Y N 3.712 123.985 120.300 -0.045 0.000 2.409 39 Y HA 0.697 5.247 4.550 -0.001 0.000 0.343 39 Y C 0.446 176.275 175.900 -0.117 0.000 0.973 39 Y CA -0.844 57.206 58.100 -0.084 0.000 1.064 39 Y CB 1.862 40.303 38.460 -0.031 0.000 1.207 39 Y HN 0.655 nan 8.280 nan 0.000 0.452 40 R N 2.020 122.369 120.500 -0.252 0.000 2.832 40 R HA 0.714 5.053 4.340 -0.000 0.000 0.271 40 R C -3.236 172.949 176.300 -0.192 0.000 0.996 40 R CA -2.389 53.305 56.100 -0.677 0.000 0.977 40 R CB 1.343 30.645 30.300 -1.663 0.000 1.168 40 R HN 0.255 nan 8.270 nan 0.000 0.482 41 P HA -0.054 nan 4.420 nan 0.000 0.265 41 P C -0.799 176.349 177.300 -0.253 0.000 1.193 41 P CA 0.110 62.975 63.100 -0.391 0.000 0.765 41 P CB 0.619 32.182 31.700 -0.228 0.000 0.823 50 R N 2.334 122.895 120.500 0.102 0.000 2.698 50 R HA 0.155 4.495 4.340 -0.000 0.000 0.266 50 R C -0.720 175.643 176.300 0.105 0.000 1.026 50 R CA 0.617 56.832 56.100 0.193 0.000 1.102 50 R CB 0.207 30.715 30.300 0.346 0.000 0.978 50 R HN 0.442 nan 8.270 nan 0.000 0.436 51 Q N 3.375 123.262 119.800 0.145 0.000 2.523 51 Q HA 0.242 4.582 4.340 -0.000 0.000 0.251 51 Q C -1.814 174.014 176.000 -0.286 0.000 1.033 51 Q CA -1.973 53.810 55.803 -0.033 0.000 0.746 51 Q CB 1.890 30.652 28.738 0.040 0.000 1.189 51 Q HN 0.492 nan 8.270 nan 0.000 0.508 52 P HA -0.189 nan 4.420 nan 0.000 0.223 52 P C 0.517 177.449 177.300 -0.613 0.000 1.144 52 P CA 1.165 63.312 63.100 -1.588 0.000 0.783 52 P CB 0.313 31.217 31.700 -1.326 0.000 0.771 53 D N 0.152 120.388 120.400 -0.274 0.000 2.378 53 D HA -0.085 4.555 4.640 -0.000 0.000 0.227 53 D C 1.321 177.658 176.300 0.062 0.000 1.012 53 D CA 0.859 54.818 54.000 -0.069 0.000 0.905 53 D CB -0.777 40.002 40.800 -0.035 0.000 0.895 53 D HN 0.280 nan 8.370 nan 0.000 0.532 54 S N -2.083 113.699 115.700 0.137 0.000 2.559 54 S HA 0.156 4.625 4.470 -0.000 0.000 0.226 54 S C -0.038 174.888 174.600 0.544 0.000 1.000 54 S CA -0.941 57.441 58.200 0.305 0.000 0.948 54 S CB -0.354 63.021 63.200 0.291 0.000 0.870 54 S HN 0.066 nan 8.310 nan 0.000 0.497 55 W N 1.640 123.053 121.300 0.189 0.000 2.261 55 W HA 0.583 5.243 4.660 -0.000 0.000 0.323 55 W C -0.126 176.499 176.519 0.175 0.000 1.243 55 W CA -2.011 55.467 57.345 0.221 0.000 1.210 55 W CB 0.116 29.683 29.460 0.179 0.000 1.149 55 W HN 0.047 nan 8.180 nan 0.000 0.562 56 L N 3.953 125.371 121.223 0.324 0.000 2.281 56 L HA 0.284 4.624 4.340 -0.000 0.000 0.285 56 L C 0.416 177.449 176.870 0.272 0.000 1.074 56 L CA -0.811 54.122 54.840 0.154 0.000 0.817 56 L CB 0.130 42.083 42.059 -0.177 0.000 1.168 56 L HN 0.260 nan 8.230 nan 0.000 0.434 57 R N 4.420 125.122 120.500 0.337 0.000 2.275 57 R HA 0.513 4.853 4.340 -0.000 0.000 0.326 57 R C -1.136 175.461 176.300 0.494 0.000 0.973 57 R CA -0.935 55.442 56.100 0.462 0.000 0.854 57 R CB 1.077 31.694 30.300 0.528 0.000 1.156 57 R HN 0.244 nan 8.270 nan 0.000 0.487 58 L N 2.915 124.364 121.223 0.377 0.000 2.289 58 L HA 0.353 4.693 4.340 -0.000 0.000 0.285 58 L C -0.141 176.884 176.870 0.259 0.000 1.049 58 L CA -0.890 54.130 54.840 0.299 0.000 0.804 58 L CB 1.364 43.448 42.059 0.042 0.000 1.195 58 L HN 0.683 nan 8.230 nan 0.000 0.428 59 C N 2.845 122.165 119.300 0.033 0.000 2.369 59 C HA 0.785 5.244 4.460 -0.000 0.000 0.322 59 C C 0.093 174.918 174.990 -0.275 0.000 1.258 59 C CA -0.463 58.196 59.018 -0.599 0.000 1.487 59 C CB 0.885 27.741 27.740 -1.473 0.000 2.165 59 C HN 0.859 nan 8.230 nan 0.000 0.483 60 S N 4.436 119.863 115.700 -0.454 0.000 2.502 60 S HA 0.411 4.881 4.470 -0.000 0.000 0.304 60 S C -0.569 173.852 174.600 -0.297 0.000 1.097 60 S CA -0.442 57.396 58.200 -0.604 0.000 1.045 60 S CB 0.717 63.208 63.200 -1.182 0.000 1.019 60 S HN 0.928 nan 8.310 nan 0.000 0.481 61 N N 4.844 123.422 118.700 -0.204 0.000 2.415 61 N HA 0.183 4.923 4.740 -0.000 0.000 0.250 61 N C 1.303 176.789 175.510 -0.040 0.000 1.127 61 N CA -0.333 52.655 53.050 -0.104 0.000 0.945 61 N CB 0.212 38.648 38.487 -0.084 0.000 1.196 61 N HN 0.770 nan 8.380 nan 0.000 0.499 62 I N 0.482 121.045 120.570 -0.012 0.000 3.684 62 I HA 0.094 4.264 4.170 -0.000 0.000 0.304 62 I C 1.629 177.769 176.117 0.037 0.000 1.278 62 I CA 0.139 61.469 61.300 0.050 0.000 1.272 62 I CB -0.058 37.862 38.000 -0.133 0.000 1.029 62 I HN 0.426 nan 8.210 nan 0.000 0.458 63 E N 2.806 123.011 120.200 0.009 0.000 2.265 63 E HA -0.163 4.186 4.350 -0.000 0.000 0.196 63 E C 1.294 177.879 176.600 -0.024 0.000 0.996 63 E CA 1.253 57.660 56.400 0.012 0.000 0.832 63 E CB -0.133 29.578 29.700 0.018 0.000 0.756 63 E HN 0.624 nan 8.360 nan 0.000 0.491 64 S N 0.388 116.032 115.700 -0.093 0.000 2.460 64 S HA 0.309 4.779 4.470 -0.000 0.000 0.211 64 S C -0.487 173.900 174.600 -0.355 0.000 1.312 64 S CA -0.900 57.189 58.200 -0.186 0.000 1.256 64 S CB -0.100 62.966 63.200 -0.223 0.000 1.086 64 S HN 0.151 nan 8.310 nan 0.000 0.507 65 H N 0.395 119.444 119.070 -0.035 0.000 3.016 65 H HA 0.398 4.954 4.556 -0.000 0.000 0.362 65 H C -1.587 173.727 175.328 -0.023 0.000 1.233 65 H CA -0.625 55.408 56.048 -0.026 0.000 1.124 65 H CB 1.822 31.549 29.762 -0.059 0.000 1.850 65 H HN 0.360 nan 8.280 nan 0.000 0.549 66 D N 1.265 121.768 120.400 0.171 0.000 2.313 66 D HA 0.046 4.686 4.640 -0.000 0.000 0.239 66 D C 1.330 177.662 176.300 0.053 0.000 1.142 66 D CA -0.265 53.786 54.000 0.085 0.000 0.847 66 D CB 0.976 41.824 40.800 0.079 0.000 1.082 66 D HN 0.633 nan 8.370 nan 0.000 0.480 67 E N 0.553 120.762 120.200 0.015 0.000 2.333 67 E HA -0.209 4.140 4.350 -0.000 0.000 0.198 67 E C 0.904 177.508 176.600 0.005 0.000 1.007 67 E CA 1.061 57.450 56.400 -0.019 0.000 0.845 67 E CB -0.177 29.507 29.700 -0.026 0.000 0.766 67 E HN 0.427 nan 8.360 nan 0.000 0.507 68 T N -1.498 113.071 114.554 0.026 0.000 3.043 68 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 68 T C 0.892 175.627 174.700 0.058 0.000 1.094 68 T CA 0.298 62.419 62.100 0.035 0.000 1.127 68 T CB -0.174 68.711 68.868 0.029 0.000 0.905 68 T HN 0.030 nan 8.240 nan 0.000 0.490 69 D N 3.386 123.833 120.400 0.079 0.000 2.402 69 D HA -0.015 4.624 4.640 -0.000 0.000 0.268 69 D C 1.606 177.988 176.300 0.137 0.000 1.294 69 D CA 0.604 54.669 54.000 0.109 0.000 0.945 69 D CB 1.144 42.035 40.800 0.153 0.000 1.112 69 D HN 0.475 nan 8.370 nan 0.000 0.517 70 T N 1.484 116.093 114.554 0.092 0.000 2.759 70 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 70 T C 0.770 175.514 174.700 0.073 0.000 1.042 70 T CA 1.024 63.173 62.100 0.082 0.000 1.140 70 T CB 0.024 68.917 68.868 0.042 0.000 0.864 70 T HN 0.474 nan 8.240 nan 0.000 0.455 71 E N 0.746 120.963 120.200 0.029 0.000 3.374 71 E HA 0.201 4.551 4.350 -0.000 0.000 0.223 71 E C 0.723 177.235 176.600 -0.147 0.000 1.210 71 E CA -0.652 55.686 56.400 -0.104 0.000 0.987 71 E CB 0.226 29.866 29.700 -0.101 0.000 1.322 71 E HN 0.652 nan 8.360 nan 0.000 0.404 72 W N 0.959 122.158 121.300 -0.168 0.000 2.388 72 W HA -0.155 4.505 4.660 -0.000 0.000 0.294 72 W C 1.436 177.779 176.519 -0.294 0.000 1.212 72 W CA 1.271 58.419 57.345 -0.329 0.000 1.271 72 W CB -1.065 28.029 29.460 -0.610 0.000 1.126 72 W HN 0.276 nan 8.180 nan 0.000 0.535 73 S N 1.041 115.905 115.700 -1.394 0.000 2.419 73 S HA -0.180 4.289 4.470 -0.000 0.000 0.235 73 S C 1.700 176.151 174.600 -0.249 0.000 1.019 73 S CA 1.371 58.959 58.200 -1.020 0.000 0.982 73 S CB -0.583 61.916 63.200 -1.168 0.000 0.789 73 S HN 0.343 nan 8.310 nan 0.000 0.490 74 K N 0.823 121.087 120.400 -0.227 0.000 2.314 74 K HA 0.194 4.514 4.320 -0.000 0.000 0.198 74 K C 0.283 176.877 176.600 -0.010 0.000 1.045 74 K CA 0.473 56.713 56.287 -0.078 0.000 0.988 74 K CB -0.079 32.367 32.500 -0.091 0.000 0.783 74 K HN 0.290 nan 8.250 nan 0.000 0.484 75 N N 0.835 119.538 118.700 0.005 0.000 2.378 75 N HA 0.044 4.784 4.740 -0.000 0.000 0.243 75 N C -1.186 174.421 175.510 0.163 0.000 1.137 75 N CA 0.207 53.306 53.050 0.083 0.000 0.862 75 N CB 1.005 39.563 38.487 0.119 0.000 1.116 75 N HN -0.048 nan 8.380 nan 0.000 0.499 76 T N -0.968 113.643 114.554 0.096 0.000 2.901 76 T HA 0.326 4.676 4.350 -0.000 0.000 0.293 76 T C -0.753 173.911 174.700 -0.060 0.000 1.084 76 T CA -0.711 61.411 62.100 0.037 0.000 1.008 76 T CB 2.453 71.283 68.868 -0.064 0.000 1.170 76 T HN -0.070 nan 8.240 nan 0.000 0.509 77 Q N 0.292 120.013 119.800 -0.131 0.000 2.271 77 Q HA 0.429 4.769 4.340 -0.000 0.000 0.258 77 Q C -1.771 174.128 176.000 -0.168 0.000 0.936 77 Q CA -0.684 55.076 55.803 -0.071 0.000 0.909 77 Q CB 0.981 29.682 28.738 -0.061 0.000 1.253 77 Q HN 0.620 nan 8.270 nan 0.000 0.440 78 W N 1.624 122.900 121.300 -0.040 0.000 2.573 78 W HA 0.443 5.104 4.660 0.001 0.000 0.326 78 W C -0.298 176.175 176.519 -0.077 0.000 1.049 78 W CA -0.526 56.789 57.345 -0.051 0.000 1.220 78 W CB 2.153 31.580 29.460 -0.055 0.000 1.373 78 W HN 0.437 nan 8.180 nan 0.000 0.507 79 S N 3.373 119.167 115.700 0.157 0.000 2.508 79 S HA 0.543 5.013 4.470 -0.000 0.000 0.284 79 S C -0.557 174.084 174.600 0.068 0.000 1.192 79 S CA -0.694 57.521 58.200 0.025 0.000 1.070 79 S CB 0.747 63.971 63.200 0.040 0.000 1.004 79 S HN 0.505 nan 8.310 nan 0.000 0.493 80 M N 4.100 123.649 119.600 -0.085 0.000 2.167 80 M HA 0.491 4.971 4.480 -0.000 0.000 0.333 80 M C -2.025 174.225 176.300 -0.083 0.000 1.030 80 M CA -0.454 54.847 55.300 0.003 0.000 0.963 80 M CB 0.634 33.211 32.600 -0.037 0.000 1.589 80 M HN 0.644 nan 8.290 nan 0.000 0.431 81 Y N 4.197 124.585 120.300 0.147 0.000 2.509 81 Y HA 0.647 5.196 4.550 -0.000 0.000 0.341 81 Y C -0.792 175.201 175.900 0.156 0.000 1.038 81 Y CA -0.773 57.428 58.100 0.169 0.000 1.089 81 Y CB 1.709 40.333 38.460 0.273 0.000 1.241 81 Y HN 0.516 nan 8.280 nan 0.000 0.468 82 L N 3.092 124.491 121.223 0.294 0.000 2.377 82 L HA 0.437 4.777 4.340 -0.000 0.000 0.270 82 L C -1.073 175.916 176.870 0.199 0.000 0.991 82 L CA -0.440 54.529 54.840 0.215 0.000 0.851 82 L CB 1.422 43.572 42.059 0.153 0.000 1.218 82 L HN 0.656 nan 8.230 nan 0.000 0.420 83 E N 2.504 122.804 120.200 0.166 0.000 2.145 83 E HA 0.451 4.801 4.350 -0.000 0.000 0.270 83 E C 0.090 176.723 176.600 0.055 0.000 0.906 83 E CA -0.525 55.938 56.400 0.105 0.000 0.761 83 E CB 2.307 32.041 29.700 0.055 0.000 1.116 83 E HN 0.646 nan 8.360 nan 0.000 0.408 84 G N 2.664 111.499 108.800 0.058 0.000 2.557 84 G HA2 0.138 4.098 3.960 -0.000 0.000 0.292 84 G HA3 0.138 4.098 3.960 -0.000 0.000 0.292 84 G C -0.190 174.718 174.900 0.013 0.000 1.237 84 G CA -0.657 44.464 45.100 0.036 0.000 0.978 84 G HN 0.508 nan 8.290 nan 0.000 0.498 85 N N -0.311 118.392 118.700 0.005 0.000 2.525 85 N HA 0.339 5.079 4.740 -0.000 0.000 0.271 85 N C 0.524 176.060 175.510 0.042 0.000 1.194 85 N CA -0.278 52.772 53.050 0.000 0.000 0.964 85 N CB 0.961 39.441 38.487 -0.013 0.000 1.126 85 N HN 0.587 nan 8.380 nan 0.000 0.452 86 S N 0.578 116.317 115.700 0.066 0.000 2.584 86 S HA 0.074 4.543 4.470 -0.000 0.000 0.270 86 S C -0.010 174.638 174.600 0.080 0.000 1.346 86 S CA -0.718 57.559 58.200 0.128 0.000 1.018 86 S CB 0.731 64.067 63.200 0.226 0.000 0.899 86 S HN 0.452 nan 8.310 nan 0.000 0.542 87 E N 2.573 122.818 120.200 0.076 0.000 2.373 87 E HA 0.273 4.623 4.350 -0.000 0.000 0.267 87 E C -1.845 174.771 176.600 0.027 0.000 1.032 87 E CA -1.492 54.934 56.400 0.044 0.000 0.889 87 E CB 0.257 29.980 29.700 0.038 0.000 0.984 87 E HN 0.550 nan 8.360 nan 0.000 0.425 88 P HA 0.183 nan 4.420 nan 0.000 0.284 88 P C -0.814 176.488 177.300 0.002 0.000 1.292 88 P CA -0.507 62.598 63.100 0.008 0.000 0.800 88 P CB 0.672 32.376 31.700 0.006 0.000 1.188 89 K N -1.540 118.859 120.400 -0.003 0.000 3.160 89 K HA -0.177 4.143 4.320 -0.000 0.000 0.280 89 K C 0.637 177.230 176.600 -0.011 0.000 1.154 89 K CA 0.886 57.169 56.287 -0.006 0.000 0.822 89 K CB -1.904 30.594 32.500 -0.003 0.000 1.239 89 K HN 0.459 nan 8.250 nan 0.000 0.489 90 R N 0.048 120.538 120.500 -0.016 0.000 2.577 90 R HA 0.092 4.432 4.340 -0.000 0.000 0.344 90 R C -0.048 176.229 176.300 -0.038 0.000 1.037 90 R CA -0.519 55.564 56.100 -0.029 0.000 1.102 90 R CB 0.506 30.784 30.300 -0.038 0.000 1.313 90 R HN 0.140 nan 8.270 nan 0.000 0.561 91 E N 1.256 121.439 120.200 -0.028 0.000 2.437 91 E HA -0.098 4.252 4.350 -0.000 0.000 0.263 91 E C -0.006 176.576 176.600 -0.031 0.000 1.030 91 E CA 0.856 57.239 56.400 -0.028 0.000 0.934 91 E CB 0.287 29.976 29.700 -0.019 0.000 0.943 91 E HN 0.111 nan 8.360 nan 0.000 0.444 92 D N 0.539 120.919 120.400 -0.033 0.000 3.079 92 D HA -0.206 4.434 4.640 -0.000 0.000 0.214 92 D C -0.541 175.735 176.300 -0.040 0.000 1.145 92 D CA 1.405 55.385 54.000 -0.033 0.000 0.958 92 D CB -0.925 39.860 40.800 -0.026 0.000 1.117 92 D HN 0.417 nan 8.370 nan 0.000 0.416 93 K N -0.579 119.790 120.400 -0.052 0.000 2.466 93 K HA 0.575 4.894 4.320 -0.000 0.000 0.260 93 K C -0.056 176.488 176.600 -0.094 0.000 1.011 93 K CA -0.601 55.650 56.287 -0.061 0.000 0.871 93 K CB 1.874 34.343 32.500 -0.052 0.000 1.404 93 K HN 0.195 nan 8.250 nan 0.000 0.450 94 C N 0.377 119.613 119.300 -0.108 0.000 2.689 94 C HA 0.667 5.127 4.460 -0.000 0.000 0.409 94 C C 0.980 175.801 174.990 -0.282 0.000 1.293 94 C CA -0.526 58.385 59.018 -0.178 0.000 2.136 94 C CB -0.558 27.103 27.740 -0.133 0.000 2.719 94 C HN 0.749 nan 8.230 nan 0.000 0.644 95 G N 1.790 110.232 108.800 -0.596 0.000 2.539 95 G HA2 0.588 4.548 3.960 -0.000 0.000 0.258 95 G HA3 0.588 4.548 3.960 -0.000 0.000 0.258 95 G C -0.794 173.796 174.900 -0.516 0.000 1.202 95 G CA -0.707 43.940 45.100 -0.755 0.000 0.851 95 G HN 0.944 nan 8.290 nan 0.000 0.556 96 I N 0.386 120.903 120.570 -0.088 0.000 2.569 96 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 96 I C -0.317 175.943 176.117 0.239 0.000 1.088 96 I CA -0.884 60.489 61.300 0.121 0.000 1.047 96 I CB 2.552 40.590 38.000 0.064 0.000 1.237 96 I HN 0.754 nan 8.210 nan 0.000 0.421 97 R N 4.390 125.061 120.500 0.285 0.000 2.668 97 R HA 0.673 5.012 4.340 -0.000 0.000 0.272 97 R C -3.304 173.102 176.300 0.176 0.000 1.019 97 R CA -1.914 54.310 56.100 0.207 0.000 0.894 97 R CB 1.755 32.170 30.300 0.191 0.000 1.228 97 R HN 0.100 nan 8.270 nan 0.000 0.460 98 P HA 0.185 nan 4.420 nan 0.000 0.276 98 P C -1.045 176.336 177.300 0.135 0.000 1.230 98 P CA -0.500 62.675 63.100 0.125 0.000 0.776 98 P CB 1.143 32.900 31.700 0.095 0.000 0.888 99 V N 4.232 124.234 119.914 0.147 0.000 2.612 99 V HA 0.346 4.465 4.120 -0.000 0.000 0.301 99 V C -0.632 175.534 176.094 0.121 0.000 1.059 99 V CA -0.570 61.829 62.300 0.165 0.000 0.886 99 V CB 1.895 33.845 31.823 0.212 0.000 1.007 99 V HN 0.488 nan 8.190 nan 0.000 0.426 100 N N 4.045 122.819 118.700 0.123 0.000 2.321 100 N HA 0.627 5.367 4.740 -0.000 0.000 0.299 100 N C -0.797 174.700 175.510 -0.021 0.000 1.048 100 N CA -0.684 52.395 53.050 0.048 0.000 0.836 100 N CB 3.132 41.649 38.487 0.050 0.000 1.269 100 N HN 0.685 nan 8.380 nan 0.000 0.486 101 R N 0.819 121.233 120.500 -0.144 0.000 2.795 101 R HA 0.811 5.151 4.340 -0.000 0.000 0.275 101 R C -1.870 174.282 176.300 -0.246 0.000 0.981 101 R CA -0.680 55.195 56.100 -0.376 0.000 0.917 101 R CB 1.693 31.656 30.300 -0.561 0.000 1.202 101 R HN 0.607 nan 8.270 nan 0.000 0.469 102 A N 3.382 126.041 122.820 -0.268 0.000 2.513 102 A HA 0.403 4.723 4.320 -0.000 0.000 0.296 102 A C -1.585 175.908 177.584 -0.151 0.000 1.052 102 A CA -0.921 51.021 52.037 -0.158 0.000 0.714 102 A CB 1.604 20.541 19.000 -0.104 0.000 1.279 102 A HN 0.702 nan 8.150 nan 0.000 0.397 103 K N 2.190 122.526 120.400 -0.108 0.000 2.211 103 K HA 0.657 4.977 4.320 -0.000 0.000 0.275 103 K C -0.627 175.941 176.600 -0.053 0.000 1.024 103 K CA -0.328 55.918 56.287 -0.069 0.000 0.887 103 K CB 1.545 34.011 32.500 -0.055 0.000 1.084 103 K HN 0.686 nan 8.250 nan 0.000 0.463 104 L N -0.275 120.935 121.223 -0.022 0.000 2.370 104 L HA 0.715 5.055 4.340 -0.000 0.000 0.266 104 L C -0.506 176.365 176.870 0.001 0.000 1.002 104 L CA -0.612 54.197 54.840 -0.051 0.000 0.818 104 L CB 2.146 44.133 42.059 -0.119 0.000 1.325 104 L HN 0.681 nan 8.230 nan 0.000 0.418 105 T N -1.316 113.212 114.554 -0.043 0.000 2.716 105 T HA 0.661 5.011 4.350 -0.000 0.000 0.286 105 T C -0.725 173.939 174.700 -0.060 0.000 1.052 105 T CA -0.933 61.160 62.100 -0.012 0.000 1.024 105 T CB 1.478 70.340 68.868 -0.011 0.000 1.349 105 T HN 0.826 nan 8.240 nan 0.000 0.525 106 N N -0.113 118.566 118.700 -0.034 0.000 3.048 106 N HA 0.275 5.015 4.740 -0.000 0.000 0.262 106 N C 0.448 175.933 175.510 -0.042 0.000 1.340 106 N CA 1.781 54.802 53.050 -0.048 0.000 1.148 106 N CB -1.144 37.295 38.487 -0.081 0.000 0.994 106 N HN 1.671 nan 8.380 nan 0.000 0.507 107 G N 0.937 109.724 108.800 -0.022 0.000 2.720 107 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.293 107 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.293 107 G C 0.003 174.888 174.900 -0.025 0.000 1.256 107 G CA 0.594 45.681 45.100 -0.023 0.000 0.974 107 G HN 1.687 nan 8.290 nan 0.000 0.551 108 S N -0.404 115.273 115.700 -0.039 0.000 2.652 108 S HA 0.535 5.005 4.470 -0.000 0.000 0.252 108 S C 1.199 175.740 174.600 -0.099 0.000 1.219 108 S CA 0.509 58.667 58.200 -0.069 0.000 1.151 108 S CB 1.155 64.304 63.200 -0.084 0.000 1.080 108 S HN 1.248 nan 8.310 nan 0.000 0.481 109 V N 4.299 124.123 119.914 -0.150 0.000 2.324 109 V HA -0.173 3.947 4.120 -0.000 0.000 0.250 109 V C 2.690 178.608 176.094 -0.293 0.000 1.060 109 V CA 2.676 64.842 62.300 -0.224 0.000 1.042 109 V CB -1.207 30.415 31.823 -0.336 0.000 0.650 109 V HN 0.849 nan 8.190 nan 0.000 0.450 110 T N -0.166 114.131 114.554 -0.428 0.000 2.620 110 T HA -0.301 4.049 4.350 -0.000 0.000 0.267 110 T C 1.779 176.296 174.700 -0.306 0.000 1.044 110 T CA 2.258 64.102 62.100 -0.427 0.000 1.161 110 T CB -0.323 68.367 68.868 -0.296 0.000 0.862 110 T HN 0.670 nan 8.240 nan 0.000 0.438 111 E N -0.356 119.744 120.200 -0.166 0.000 2.150 111 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 111 E C 1.857 178.405 176.600 -0.087 0.000 0.985 111 E CA 0.629 56.968 56.400 -0.103 0.000 0.814 111 E CB -0.229 29.434 29.700 -0.062 0.000 0.752 111 E HN 0.511 nan 8.360 nan 0.000 0.466 112 F N 1.463 121.297 119.950 -0.193 0.000 2.146 112 F HA -0.197 4.330 4.527 0.001 0.000 0.298 112 F C 2.250 177.941 175.800 -0.181 0.000 1.096 112 F CA 1.335 59.239 58.000 -0.159 0.000 1.275 112 F CB -0.096 38.813 39.000 -0.152 0.000 1.008 112 F HN -0.076 nan 8.300 nan 0.000 0.480 113 V N -1.766 118.063 119.914 -0.143 0.000 2.515 113 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 113 V C 1.827 177.789 176.094 -0.219 0.000 1.058 113 V CA 2.038 64.165 62.300 -0.288 0.000 1.064 113 V CB -0.903 30.567 31.823 -0.587 0.000 0.675 113 V HN 0.434 nan 8.190 nan 0.000 0.461 114 E N 0.452 120.517 120.200 -0.224 0.000 2.106 114 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 114 E C 2.143 178.696 176.600 -0.080 0.000 0.984 114 E CA 1.240 57.600 56.400 -0.067 0.000 0.806 114 E CB -0.163 29.519 29.700 -0.030 0.000 0.750 114 E HN 0.486 nan 8.360 nan 0.000 0.458 115 K N 0.591 120.881 120.400 -0.183 0.000 2.147 115 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 115 K C 1.790 178.260 176.600 -0.217 0.000 1.049 115 K CA 1.057 57.209 56.287 -0.225 0.000 0.936 115 K CB -0.007 32.282 32.500 -0.351 0.000 0.722 115 K HN 0.104 nan 8.250 nan 0.000 0.446 116 M N -0.991 118.479 119.600 -0.217 0.000 2.630 116 M HA 0.038 4.518 4.480 -0.000 0.000 0.254 116 M C 0.465 176.776 176.300 0.019 0.000 1.092 116 M CA 1.016 56.271 55.300 -0.075 0.000 1.087 116 M CB 0.203 32.833 32.600 0.050 0.000 1.453 116 M HN 0.371 nan 8.290 nan 0.000 0.509 117 G N 0.177 108.973 108.800 -0.007 0.000 2.173 117 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.174 117 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.174 117 G C -0.757 174.007 174.900 -0.228 0.000 1.025 117 G CA -0.724 44.303 45.100 -0.121 0.000 0.706 117 G HN 0.398 nan 8.290 nan 0.000 0.499 118 Y N 0.191 120.462 120.300 -0.048 0.000 2.524 118 Y HA 0.650 5.200 4.550 0.000 0.000 0.344 118 Y C 0.397 176.360 175.900 0.104 0.000 1.012 118 Y CA -0.846 57.260 58.100 0.009 0.000 1.068 118 Y CB 1.592 40.063 38.460 0.017 0.000 1.249 118 Y HN 0.420 nan 8.280 nan 0.000 0.468 119 E N 1.423 121.787 120.200 0.273 0.000 2.288 119 E HA 0.391 4.741 4.350 -0.000 0.000 0.268 119 E C -1.497 175.165 176.600 0.104 0.000 0.885 119 E CA -1.023 55.513 56.400 0.226 0.000 0.767 119 E CB 2.011 31.744 29.700 0.055 0.000 1.220 119 E HN 0.444 nan 8.360 nan 0.000 0.427 120 F N 2.258 122.093 119.950 -0.191 0.000 2.602 120 F HA 0.024 4.550 4.527 -0.001 0.000 0.385 120 F C 0.968 176.558 175.800 -0.351 0.000 1.063 120 F CA 0.697 58.324 58.000 -0.621 0.000 1.233 120 F CB 1.459 40.208 39.000 -0.418 0.000 1.067 120 F HN 0.593 nan 8.300 nan 0.000 0.564 121 S N 4.342 119.318 115.700 -1.205 0.000 2.559 121 S HA 0.185 4.655 4.470 -0.000 0.000 0.212 121 S C -0.129 173.919 174.600 -0.921 0.000 0.994 121 S CA 0.567 58.295 58.200 -0.787 0.000 0.903 121 S CB -0.207 62.733 63.200 -0.433 0.000 0.861 121 S HN 0.869 nan 8.310 nan 0.000 0.601 122 H N 0.035 118.475 119.070 -1.050 0.000 2.948 122 H HA 0.659 5.215 4.556 -0.000 0.000 0.315 122 H C -1.443 173.831 175.328 -0.091 0.000 1.360 122 H CA -0.778 54.958 56.048 -0.520 0.000 1.125 122 H CB 0.721 30.430 29.762 -0.088 0.000 1.844 122 H HN 0.558 nan 8.280 nan 0.000 0.529 123 E N 0.298 120.676 120.200 0.296 0.000 2.413 123 E HA 0.582 4.931 4.350 -0.000 0.000 0.277 123 E C -1.683 175.054 176.600 0.227 0.000 0.958 123 E CA -0.992 55.552 56.400 0.241 0.000 0.779 123 E CB 3.152 33.117 29.700 0.442 0.000 1.278 123 E HN 0.653 nan 8.360 nan 0.000 0.456 124 Y N -0.928 119.326 120.300 -0.077 0.000 2.750 124 Y HA 0.673 5.223 4.550 -0.001 0.000 0.335 124 Y C -1.606 174.079 175.900 -0.357 0.000 1.252 124 Y CA -1.410 56.582 58.100 -0.179 0.000 1.064 124 Y CB 1.016 39.447 38.460 -0.049 0.000 1.321 124 Y HN 0.527 nan 8.280 nan 0.000 0.451 125 I N 2.745 123.216 120.570 -0.165 0.000 2.569 125 I HA 0.412 4.582 4.170 -0.000 0.000 0.296 125 I C -1.100 175.041 176.117 0.040 0.000 1.028 125 I CA -1.055 60.083 61.300 -0.270 0.000 1.082 125 I CB 1.906 39.536 38.000 -0.616 0.000 1.264 125 I HN 0.414 nan 8.210 nan 0.000 0.429 126 I N 5.386 126.024 120.570 0.114 0.000 2.378 126 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 126 I C -0.227 175.985 176.117 0.159 0.000 0.992 126 I CA -0.369 61.038 61.300 0.179 0.000 1.154 126 I CB 1.467 39.570 38.000 0.172 0.000 1.315 126 I HN 0.628 nan 8.210 nan 0.000 0.448 127 Q N 5.001 124.924 119.800 0.204 0.000 2.330 127 Q HA 0.705 5.045 4.340 -0.000 0.000 0.269 127 Q C -0.771 175.475 176.000 0.411 0.000 1.022 127 Q CA -0.512 55.437 55.803 0.243 0.000 0.796 127 Q CB 2.549 31.398 28.738 0.184 0.000 1.271 127 Q HN 0.945 nan 8.270 nan 0.000 0.450 128 G N 2.337 111.389 108.800 0.421 0.000 2.341 128 G HA2 0.349 4.308 3.960 -0.000 0.000 0.299 128 G HA3 0.349 4.308 3.960 -0.000 0.000 0.299 128 G C -1.991 173.106 174.900 0.328 0.000 1.274 128 G CA -0.779 44.643 45.100 0.536 0.000 0.853 128 G HN 0.540 nan 8.290 nan 0.000 0.493 129 L N -0.052 121.343 121.223 0.286 0.000 2.341 129 L HA 0.747 5.087 4.340 -0.000 0.000 0.267 129 L C -0.407 176.501 176.870 0.064 0.000 1.009 129 L CA -0.741 54.162 54.840 0.106 0.000 0.819 129 L CB 2.506 44.597 42.059 0.055 0.000 1.323 129 L HN 0.653 nan 8.230 nan 0.000 0.425 130 E N 0.802 120.918 120.200 -0.141 0.000 2.234 130 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 130 E C -1.800 174.417 176.600 -0.638 0.000 0.877 130 E CA -0.494 55.762 56.400 -0.240 0.000 0.758 130 E CB 1.858 31.453 29.700 -0.176 0.000 1.170 130 E HN 0.321 nan 8.360 nan 0.000 0.415 131 Y N 1.968 121.900 120.300 -0.614 0.000 2.650 131 Y HA 0.621 5.171 4.550 -0.000 0.000 0.331 131 Y C -0.587 174.685 175.900 -1.046 0.000 1.082 131 Y CA -0.679 57.037 58.100 -0.641 0.000 1.171 131 Y CB 1.283 39.598 38.460 -0.242 0.000 1.326 131 Y HN 0.373 nan 8.280 nan 0.000 0.513 132 F N 0.537 120.629 119.950 0.236 0.000 2.619 132 F HA 0.660 5.186 4.527 -0.000 0.000 0.308 132 F C -1.286 174.694 175.800 0.301 0.000 1.097 132 F CA -1.296 56.808 58.000 0.173 0.000 0.953 132 F CB 1.977 41.038 39.000 0.102 0.000 1.287 132 F HN 0.243 nan 8.300 nan 0.000 0.446 133 F N 0.934 120.971 119.950 0.145 0.000 2.740 133 F HA 0.400 4.927 4.527 -0.000 0.000 0.312 133 F C -0.538 175.298 175.800 0.061 0.000 1.121 133 F CA -1.629 56.362 58.000 -0.014 0.000 0.977 133 F CB 0.916 39.864 39.000 -0.086 0.000 1.265 133 F HN 0.473 nan 8.300 nan 0.000 0.443 134 F N 2.864 122.643 119.950 -0.285 0.000 3.079 134 F HA -0.295 4.232 4.527 -0.000 0.000 0.274 134 F C 0.831 176.599 175.800 -0.052 0.000 0.940 134 F CA 1.279 59.176 58.000 -0.172 0.000 0.932 134 F CB -1.089 37.869 39.000 -0.070 0.000 0.891 134 F HN 0.649 nan 8.300 nan 0.000 0.722 135 D N -0.820 119.637 120.400 0.095 0.000 2.945 135 D HA -0.195 4.445 4.640 -0.000 0.000 0.225 135 D C 0.516 176.876 176.300 0.100 0.000 1.158 135 D CA 1.693 55.749 54.000 0.093 0.000 0.805 135 D CB -0.500 40.347 40.800 0.078 0.000 1.098 135 D HN 0.695 nan 8.370 nan 0.000 0.426 136 T N -4.851 109.774 114.554 0.119 0.000 2.916 136 T HA 0.741 5.090 4.350 -0.000 0.000 0.292 136 T C -0.009 174.681 174.700 -0.017 0.000 1.064 136 T CA -0.720 61.398 62.100 0.029 0.000 1.011 136 T CB 2.427 71.327 68.868 0.054 0.000 1.152 136 T HN -0.148 nan 8.240 nan 0.000 0.510 137 T N 1.352 115.732 114.554 -0.290 0.000 2.823 137 T HA 0.627 4.977 4.350 -0.000 0.000 0.279 137 T C -0.820 173.635 174.700 -0.408 0.000 0.998 137 T CA -0.649 61.201 62.100 -0.416 0.000 0.994 137 T CB 1.369 69.813 68.868 -0.707 0.000 0.960 137 T HN 0.915 nan 8.240 nan 0.000 0.448 138 V N 4.599 124.384 119.914 -0.215 0.000 2.407 138 V HA 0.699 4.818 4.120 -0.000 0.000 0.291 138 V C -0.526 175.604 176.094 0.060 0.000 1.018 138 V CA -0.903 61.378 62.300 -0.032 0.000 0.842 138 V CB 1.200 33.038 31.823 0.024 0.000 0.996 138 V HN 0.849 nan 8.190 nan 0.000 0.426 139 R N 5.889 126.500 120.500 0.185 0.000 2.445 139 R HA 0.663 5.003 4.340 -0.000 0.000 0.308 139 R C -1.402 175.151 176.300 0.423 0.000 0.961 139 R CA -0.744 55.533 56.100 0.295 0.000 0.862 139 R CB 1.825 32.328 30.300 0.338 0.000 1.144 139 R HN 0.879 nan 8.270 nan 0.000 0.447 140 I N 6.141 126.964 120.570 0.421 0.000 2.382 140 I HA 0.402 4.572 4.170 -0.000 0.000 0.286 140 I C -1.624 174.889 176.117 0.659 0.000 1.002 140 I CA -0.731 60.831 61.300 0.437 0.000 1.135 140 I CB 0.795 38.954 38.000 0.264 0.000 1.288 140 I HN 0.799 nan 8.210 nan 0.000 0.448 141 Y N 4.410 125.041 120.300 0.552 0.000 2.689 141 Y HA 0.672 5.222 4.550 -0.000 0.000 0.333 141 Y C -1.526 174.526 175.900 0.254 0.000 1.190 141 Y CA -1.148 57.271 58.100 0.531 0.000 1.063 141 Y CB 1.050 39.686 38.460 0.294 0.000 1.294 141 Y HN 0.535 nan 8.280 nan 0.000 0.466 142 Q N 0.936 120.765 119.800 0.049 0.000 2.372 142 Q HA 0.496 4.836 4.340 -0.000 0.000 0.273 142 Q C -1.348 174.652 176.000 -0.001 0.000 1.078 142 Q CA -1.022 54.564 55.803 -0.362 0.000 0.806 142 Q CB 2.338 30.495 28.738 -0.968 0.000 1.332 142 Q HN 0.932 nan 8.270 nan 0.000 0.435 143 T N 1.947 116.480 114.554 -0.035 0.000 2.749 143 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 143 T C -0.666 174.020 174.700 -0.023 0.000 0.970 143 T CA -0.558 61.568 62.100 0.044 0.000 0.980 143 T CB 0.425 69.280 68.868 -0.021 0.000 0.924 143 T HN 0.291 nan 8.240 nan 0.000 0.456 144 L N 3.782 125.013 121.223 0.013 0.000 2.335 144 L HA 0.682 5.022 4.340 -0.000 0.000 0.268 144 L C -0.059 176.821 176.870 0.017 0.000 1.016 144 L CA -1.501 53.342 54.840 0.005 0.000 0.805 144 L CB 1.382 43.449 42.059 0.013 0.000 1.311 144 L HN 0.657 nan 8.230 nan 0.000 0.456 145 I N 1.634 122.238 120.570 0.057 0.000 2.466 145 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 145 I C -2.293 173.894 176.117 0.117 0.000 1.026 145 I CA -2.431 58.922 61.300 0.088 0.000 1.078 145 I CB 1.542 39.630 38.000 0.146 0.000 1.249 145 I HN 0.257 nan 8.210 nan 0.000 0.429 146 P HA 0.077 nan 4.420 nan 0.000 0.267 146 P C 0.778 178.234 177.300 0.260 0.000 1.200 146 P CA 0.060 63.278 63.100 0.198 0.000 0.772 146 P CB 0.555 32.403 31.700 0.247 0.000 0.855 147 S N 0.001 115.857 115.700 0.260 0.000 2.522 147 S HA 0.020 4.489 4.470 -0.000 0.000 0.227 147 S C 0.526 175.260 174.600 0.223 0.000 0.986 147 S CA 0.435 58.796 58.200 0.270 0.000 0.929 147 S CB -0.302 63.016 63.200 0.197 0.000 0.769 147 S HN 0.492 nan 8.310 nan 0.000 0.529 148 Q N 0.966 120.896 119.800 0.217 0.000 2.295 148 Q HA 0.333 4.672 4.340 -0.000 0.000 0.268 148 Q C -1.242 174.887 176.000 0.215 0.000 1.010 148 Q CA -0.282 55.631 55.803 0.183 0.000 0.856 148 Q CB 1.841 30.671 28.738 0.154 0.000 1.349 148 Q HN 0.393 nan 8.270 nan 0.000 0.412 149 Q N 2.257 122.163 119.800 0.177 0.000 2.283 149 Q HA 0.003 4.343 4.340 -0.000 0.000 0.301 149 Q C -0.309 175.816 176.000 0.209 0.000 1.063 149 Q CA 0.627 56.542 55.803 0.186 0.000 0.952 149 Q CB 0.336 29.119 28.738 0.075 0.000 1.166 149 Q HN 0.602 nan 8.270 nan 0.000 0.381 150 R N 1.046 121.761 120.500 0.358 0.000 3.770 150 R HA -0.173 4.167 4.340 -0.000 0.000 0.305 150 R C -1.361 175.139 176.300 0.333 0.000 1.184 150 R CA 1.117 57.386 56.100 0.281 0.000 0.823 150 R CB -1.936 28.394 30.300 0.051 0.000 1.285 150 R HN 0.490 nan 8.270 nan 0.000 0.499 151 S N -0.355 115.565 115.700 0.365 0.000 2.475 151 S HA 0.594 5.064 4.470 -0.000 0.000 0.298 151 S C 1.213 175.937 174.600 0.208 0.000 1.119 151 S CA -0.500 57.870 58.200 0.283 0.000 1.085 151 S CB 0.801 64.145 63.200 0.241 0.000 1.028 151 S HN 0.399 nan 8.310 nan 0.000 0.489 152 I N 1.205 121.719 120.570 -0.094 0.000 3.976 152 I HA 0.443 4.613 4.170 -0.000 0.000 0.337 152 I C -0.025 176.184 176.117 0.153 0.000 1.359 152 I CA -0.550 60.688 61.300 -0.103 0.000 1.098 152 I CB -0.034 37.514 38.000 -0.754 0.000 1.027 152 I HN 0.295 nan 8.210 nan 0.000 0.394 153 K N 3.282 123.754 120.400 0.119 0.000 2.276 153 K HA 0.413 4.733 4.320 -0.000 0.000 0.285 153 K C -2.314 174.238 176.600 -0.079 0.000 1.062 153 K CA -1.688 54.610 56.287 0.018 0.000 0.918 153 K CB 0.545 33.059 32.500 0.024 0.000 1.055 153 K HN -0.015 nan 8.250 nan 0.000 0.477 154 P HA -0.005 nan 4.420 nan 0.000 0.270 154 P C -2.266 174.861 177.300 -0.289 0.000 1.227 154 P CA -0.712 62.018 63.100 -0.616 0.000 0.788 154 P CB -0.023 31.340 31.700 -0.562 0.000 0.926 155 P HA 0.329 nan 4.420 nan 0.000 0.278 155 P C -1.263 175.735 177.300 -0.503 0.000 1.258 155 P CA -0.052 62.768 63.100 -0.467 0.000 0.811 155 P CB 0.621 32.141 31.700 -0.300 0.000 1.063 156 F N -0.304 119.449 119.950 -0.329 0.000 2.469 156 F HA 0.383 4.910 4.527 -0.000 0.000 0.332 156 F C 0.782 176.359 175.800 -0.370 0.000 1.103 156 F CA -0.659 57.161 58.000 -0.301 0.000 0.979 156 F CB 0.796 39.720 39.000 -0.126 0.000 1.137 156 F HN 0.295 nan 8.300 nan 0.000 0.463 157 H N 2.355 121.538 119.070 0.189 0.000 2.472 157 H HA 0.410 4.966 4.556 -0.000 0.000 0.338 157 H C -2.341 173.011 175.328 0.039 0.000 1.133 157 H CA -1.864 54.234 56.048 0.083 0.000 1.216 157 H CB 1.412 31.210 29.762 0.061 0.000 1.497 157 H HN 0.307 nan 8.280 nan 0.000 0.500 158 P HA 0.015 nan 4.420 nan 0.000 0.274 158 P C 0.113 177.425 177.300 0.020 0.000 1.246 158 P CA -0.259 62.846 63.100 0.007 0.000 0.795 158 P CB 1.219 32.887 31.700 -0.054 0.000 1.006 159 M N -0.674 118.911 119.600 -0.025 0.000 2.492 159 M HA 0.030 4.510 4.480 -0.000 0.000 0.262 159 M C 0.981 177.261 176.300 -0.033 0.000 1.090 159 M CA 1.145 56.431 55.300 -0.023 0.000 1.110 159 M CB -0.296 32.275 32.600 -0.050 0.000 1.407 159 M HN 0.405 nan 8.290 nan 0.000 0.470 160 N N 0.025 118.698 118.700 -0.046 0.000 2.405 160 N HA 0.115 4.854 4.740 -0.000 0.000 0.274 160 N C -0.648 174.835 175.510 -0.046 0.000 1.170 160 N CA -0.130 52.894 53.050 -0.044 0.000 0.848 160 N CB 1.546 40.001 38.487 -0.053 0.000 1.629 160 N HN -0.004 nan 8.380 nan 0.000 0.481 161 E N 0.228 120.408 120.200 -0.033 0.000 2.347 161 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 161 E C -0.297 176.285 176.600 -0.030 0.000 1.008 161 E CA 0.805 57.188 56.400 -0.027 0.000 0.852 161 E CB 0.371 30.062 29.700 -0.016 0.000 0.783 161 E HN 0.412 nan 8.360 nan 0.000 0.505 162 E N 1.110 121.290 120.200 -0.033 0.000 2.939 162 E HA 0.068 4.418 4.350 -0.000 0.000 0.215 162 E C -0.687 175.887 176.600 -0.043 0.000 1.025 162 E CA -0.101 56.285 56.400 -0.025 0.000 1.259 162 E CB 0.275 29.967 29.700 -0.013 0.000 1.228 162 E HN 0.214 nan 8.360 nan 0.000 0.443 163 Q N 2.814 122.566 119.800 -0.080 0.000 2.286 163 Q HA 0.125 4.465 4.340 -0.000 0.000 0.267 163 Q C -2.097 173.816 176.000 -0.145 0.000 1.028 163 Q CA -1.460 54.267 55.803 -0.128 0.000 0.901 163 Q CB 0.804 29.432 28.738 -0.184 0.000 1.183 163 Q HN 0.001 nan 8.270 nan 0.000 0.392 164 P HA 0.092 nan 4.420 nan 0.000 0.276 164 P C -1.236 176.010 177.300 -0.090 0.000 1.252 164 P CA -0.359 62.733 63.100 -0.014 0.000 0.802 164 P CB 0.619 32.328 31.700 0.015 0.000 1.035 165 W N 0.462 121.743 121.300 -0.032 0.000 2.313 165 W HA 0.427 5.087 4.660 0.000 0.000 0.328 165 W C 0.380 176.819 176.519 -0.133 0.000 1.197 165 W CA -0.205 57.105 57.345 -0.057 0.000 1.235 165 W CB 0.457 29.982 29.460 0.108 0.000 1.158 165 W HN 0.119 nan 8.180 nan 0.000 0.578 166 I N 3.691 124.182 120.570 -0.132 0.000 2.359 166 I HA 0.249 4.419 4.170 -0.000 0.000 0.294 166 I C -0.323 175.761 176.117 -0.055 0.000 0.987 166 I CA -0.885 60.258 61.300 -0.262 0.000 1.225 166 I CB 0.898 38.464 38.000 -0.722 0.000 1.366 166 I HN 0.094 nan 8.210 nan 0.000 0.466 167 L N 6.822 128.100 121.223 0.092 0.000 2.276 167 L HA 0.376 4.716 4.340 -0.000 0.000 0.286 167 L C -0.579 176.470 176.870 0.297 0.000 1.024 167 L CA -0.347 54.617 54.840 0.207 0.000 0.826 167 L CB 0.664 42.821 42.059 0.163 0.000 1.211 167 L HN 0.630 nan 8.230 nan 0.000 0.422 168 H N 3.983 123.228 119.070 0.292 0.000 2.587 168 H HA 0.504 5.060 4.556 -0.000 0.000 0.325 168 H C -1.390 174.154 175.328 0.359 0.000 1.012 168 H CA -0.832 55.416 56.048 0.334 0.000 1.213 168 H CB 1.623 31.625 29.762 0.401 0.000 1.431 168 H HN 0.294 nan 8.280 nan 0.000 0.492 169 V N 7.125 127.356 119.914 0.528 0.000 2.398 169 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 169 V C -0.934 175.366 176.094 0.343 0.000 1.026 169 V CA -0.505 61.956 62.300 0.268 0.000 0.868 169 V CB 0.578 32.510 31.823 0.182 0.000 0.982 169 V HN 0.716 nan 8.190 nan 0.000 0.443 170 Y N 1.565 121.870 120.300 0.009 0.000 2.689 170 Y HA 0.862 5.413 4.550 0.000 0.000 0.333 170 Y C -0.696 175.160 175.900 -0.073 0.000 1.208 170 Y CA -1.043 57.050 58.100 -0.011 0.000 1.055 170 Y CB 1.955 40.323 38.460 -0.153 0.000 1.304 170 Y HN 0.505 nan 8.280 nan 0.000 0.455 171 T N 0.408 114.976 114.554 0.023 0.000 2.889 171 T HA 0.435 4.785 4.350 -0.000 0.000 0.315 171 T C -2.223 172.455 174.700 -0.037 0.000 1.291 171 T CA -0.598 61.474 62.100 -0.046 0.000 1.028 171 T CB 0.979 69.860 68.868 0.023 0.000 1.235 171 T HN 0.841 nan 8.240 nan 0.000 0.491 172 H N 1.472 120.677 119.070 0.226 0.000 2.492 172 H HA 0.638 5.194 4.556 -0.000 0.000 0.345 172 H C -0.728 174.685 175.328 0.142 0.000 1.136 172 H CA -0.475 55.694 56.048 0.202 0.000 1.202 172 H CB 1.863 31.753 29.762 0.213 0.000 1.524 172 H HN 0.320 nan 8.280 nan 0.000 0.506 173 V N 2.616 122.687 119.914 0.262 0.000 2.376 173 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 173 V C 1.218 177.397 176.094 0.142 0.000 1.015 173 V CA -0.357 62.042 62.300 0.166 0.000 0.834 173 V CB 1.075 32.975 31.823 0.127 0.000 1.001 173 V HN 1.002 nan 8.190 nan 0.000 0.428 174 A N 3.539 126.427 122.820 0.113 0.000 1.873 174 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 174 A C 1.092 178.718 177.584 0.070 0.000 1.193 174 A CA 1.917 54.003 52.037 0.082 0.000 0.629 174 A CB -0.159 18.879 19.000 0.064 0.000 0.826 174 A HN 0.780 nan 8.150 nan 0.000 0.447 175 D N -1.779 118.660 120.400 0.065 0.000 2.414 175 D HA 0.602 5.242 4.640 -0.000 0.000 0.232 175 D C 0.737 177.072 176.300 0.058 0.000 1.070 175 D CA 0.258 54.291 54.000 0.055 0.000 0.839 175 D CB 1.395 42.221 40.800 0.043 0.000 1.079 175 D HN 0.137 nan 8.370 nan 0.000 0.521 176 A N 2.998 125.853 122.820 0.059 0.000 2.070 176 A HA -0.132 4.188 4.320 -0.000 0.000 0.220 176 A C 2.035 179.646 177.584 0.046 0.000 1.159 176 A CA 1.564 53.636 52.037 0.058 0.000 0.656 176 A CB -0.274 18.761 19.000 0.059 0.000 0.800 176 A HN 0.509 nan 8.150 nan 0.000 0.453 177 S N 0.263 115.987 115.700 0.040 0.000 2.428 177 S HA -0.097 4.373 4.470 -0.000 0.000 0.230 177 S C 1.063 175.681 174.600 0.030 0.000 1.014 177 S CA 0.378 58.597 58.200 0.032 0.000 0.957 177 S CB -0.561 62.657 63.200 0.029 0.000 0.784 177 S HN 0.553 nan 8.310 nan 0.000 0.499 178 N N 2.054 120.774 118.700 0.034 0.000 2.605 178 N HA 0.079 4.819 4.740 -0.000 0.000 0.282 178 N C 0.759 176.287 175.510 0.030 0.000 1.206 178 N CA 0.127 53.196 53.050 0.031 0.000 1.074 178 N CB 0.359 38.868 38.487 0.035 0.000 1.434 178 N HN 0.393 nan 8.380 nan 0.000 0.506 179 Q N 0.903 120.717 119.800 0.024 0.000 2.173 179 Q HA -0.142 4.197 4.340 -0.000 0.000 0.208 179 Q C 1.733 177.744 176.000 0.019 0.000 0.989 179 Q CA 1.520 57.335 55.803 0.020 0.000 0.872 179 Q CB 0.092 28.839 28.738 0.015 0.000 0.909 179 Q HN 0.435 nan 8.270 nan 0.000 0.420 180 V N 0.066 119.991 119.914 0.018 0.000 2.427 180 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 180 V C 2.056 178.162 176.094 0.020 0.000 1.051 180 V CA 1.621 63.930 62.300 0.016 0.000 1.048 180 V CB -0.943 30.889 31.823 0.014 0.000 0.666 180 V HN 0.443 nan 8.190 nan 0.000 0.456 181 A N -0.521 122.316 122.820 0.028 0.000 1.898 181 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 181 A C 2.220 179.828 177.584 0.040 0.000 1.181 181 A CA 1.640 53.699 52.037 0.036 0.000 0.620 181 A CB -0.404 18.623 19.000 0.045 0.000 0.819 181 A HN 0.379 nan 8.150 nan 0.000 0.442 182 M N -0.286 119.337 119.600 0.038 0.000 2.159 182 M HA -0.092 4.387 4.480 -0.000 0.000 0.263 182 M C 2.451 178.766 176.300 0.025 0.000 1.063 182 M CA 1.604 56.928 55.300 0.039 0.000 1.110 182 M CB -1.452 31.170 32.600 0.037 0.000 1.374 182 M HN 0.486 nan 8.290 nan 0.000 0.411 183 A N -0.250 122.580 122.820 0.016 0.000 1.968 183 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 183 A C 2.242 179.825 177.584 -0.001 0.000 1.169 183 A CA 1.715 53.754 52.037 0.004 0.000 0.638 183 A CB -0.430 18.571 19.000 0.001 0.000 0.812 183 A HN 0.355 nan 8.150 nan 0.000 0.446 184 K N 0.320 120.724 120.400 0.006 0.000 2.155 184 K HA 0.126 4.446 4.320 -0.000 0.000 0.203 184 K C 1.848 178.452 176.600 0.006 0.000 1.052 184 K CA 1.417 57.705 56.287 0.003 0.000 0.948 184 K CB -0.444 32.064 32.500 0.013 0.000 0.728 184 K HN 0.299 nan 8.250 nan 0.000 0.448 185 A N 0.824 123.656 122.820 0.021 0.000 1.897 185 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 185 A C 1.875 179.467 177.584 0.014 0.000 1.181 185 A CA 1.438 53.494 52.037 0.031 0.000 0.620 185 A CB -0.423 18.610 19.000 0.054 0.000 0.821 185 A HN 0.454 nan 8.150 nan 0.000 0.443 186 E N 0.038 120.240 120.200 0.003 0.000 2.106 186 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 186 E C 2.267 178.847 176.600 -0.034 0.000 0.984 186 E CA 0.887 57.278 56.400 -0.014 0.000 0.806 186 E CB -0.292 29.397 29.700 -0.018 0.000 0.750 186 E HN 0.602 nan 8.360 nan 0.000 0.458 187 A N 1.979 124.775 122.820 -0.041 0.000 1.933 187 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 187 A C 1.913 179.430 177.584 -0.111 0.000 1.175 187 A CA 1.340 53.333 52.037 -0.074 0.000 0.628 187 A CB -0.371 18.587 19.000 -0.069 0.000 0.814 187 A HN 0.120 nan 8.150 nan 0.000 0.444 188 N N 0.101 118.756 118.700 -0.076 0.000 2.188 188 N HA -0.058 4.682 4.740 -0.000 0.000 0.184 188 N C 1.681 177.166 175.510 -0.041 0.000 1.018 188 N CA 1.138 54.141 53.050 -0.077 0.000 0.858 188 N CB -0.430 38.070 38.487 0.021 0.000 0.989 188 N HN 0.500 nan 8.380 nan 0.000 0.426 189 L N 0.562 121.777 121.223 -0.013 0.000 2.046 189 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 189 L C 2.150 179.007 176.870 -0.022 0.000 1.077 189 L CA 1.080 55.925 54.840 0.008 0.000 0.747 189 L CB -0.706 41.358 42.059 0.010 0.000 0.896 189 L HN 0.145 nan 8.230 nan 0.000 0.432 190 T N -0.374 114.146 114.554 -0.058 0.000 2.788 190 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 190 T C 1.888 176.529 174.700 -0.099 0.000 1.044 190 T CA 1.254 63.310 62.100 -0.073 0.000 1.139 190 T CB -0.038 68.781 68.868 -0.081 0.000 0.867 190 T HN 0.312 nan 8.240 nan 0.000 0.454 191 K N 0.530 120.823 120.400 -0.178 0.000 2.026 191 K HA -0.029 4.291 4.320 -0.000 0.000 0.208 191 K C 2.315 178.890 176.600 -0.041 0.000 1.048 191 K CA 1.022 57.143 56.287 -0.276 0.000 0.929 191 K CB -0.427 31.561 32.500 -0.854 0.000 0.713 191 K HN 0.167 nan 8.250 nan 0.000 0.439 192 V N 2.134 122.093 119.914 0.074 0.000 2.407 192 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 192 V C 2.395 178.523 176.094 0.056 0.000 1.055 192 V CA 1.614 64.028 62.300 0.190 0.000 1.049 192 V CB -0.460 31.483 31.823 0.200 0.000 0.662 192 V HN 0.338 nan 8.190 nan 0.000 0.455 193 K N 0.447 120.851 120.400 0.007 0.000 2.009 193 K HA -0.261 4.059 4.320 -0.000 0.000 0.210 193 K C 2.351 178.907 176.600 -0.072 0.000 1.049 193 K CA 2.244 58.510 56.287 -0.035 0.000 0.929 193 K CB -0.426 32.053 32.500 -0.035 0.000 0.714 193 K HN 0.601 nan 8.250 nan 0.000 0.440 194 T N -0.120 114.400 114.554 -0.057 0.000 2.951 194 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 194 T C 1.949 176.604 174.700 -0.076 0.000 1.073 194 T CA 0.727 62.786 62.100 -0.068 0.000 1.134 194 T CB -0.137 68.703 68.868 -0.048 0.000 0.884 194 T HN 0.265 nan 8.240 nan 0.000 0.479 195 L N -0.071 121.136 121.223 -0.026 0.000 2.201 195 L HA 0.182 4.522 4.340 -0.000 0.000 0.212 195 L C 1.955 178.709 176.870 -0.194 0.000 1.105 195 L CA 1.194 56.026 54.840 -0.014 0.000 0.775 195 L CB -0.093 42.047 42.059 0.135 0.000 0.913 195 L HN 0.403 nan 8.230 nan 0.000 0.440 196 L N -1.761 119.275 121.223 -0.311 0.000 2.693 196 L HA 0.069 4.409 4.340 -0.000 0.000 0.235 196 L C 2.354 178.734 176.870 -0.817 0.000 1.127 196 L CA 0.357 54.740 54.840 -0.761 0.000 0.914 196 L CB -0.046 41.755 42.059 -0.431 0.000 1.193 196 L HN 0.202 nan 8.230 nan 0.000 0.502 197 S N 0.660 116.102 115.700 -0.430 0.000 2.442 197 S HA -0.130 4.339 4.470 -0.000 0.000 0.236 197 S C 2.027 176.455 174.600 -0.286 0.000 1.007 197 S CA 0.862 58.889 58.200 -0.288 0.000 0.965 197 S CB -0.158 62.945 63.200 -0.162 0.000 0.773 197 S HN 0.366 nan 8.310 nan 0.000 0.504 198 A N 1.007 123.606 122.820 -0.369 0.000 2.119 198 A HA 0.288 4.608 4.320 -0.000 0.000 0.217 198 A C 1.435 178.982 177.584 -0.061 0.000 1.153 198 A CA 0.884 52.820 52.037 -0.169 0.000 0.692 198 A CB -0.631 18.337 19.000 -0.053 0.000 0.799 198 A HN 0.939 nan 8.150 nan 0.000 0.458 199 F N -4.603 115.321 119.950 -0.044 0.000 2.880 199 F HA 0.555 5.082 4.527 -0.000 0.000 0.328 199 F C -0.219 175.556 175.800 -0.041 0.000 1.146 199 F CA -1.404 56.567 58.000 -0.049 0.000 1.135 199 F CB -0.440 38.515 39.000 -0.075 0.000 1.151 199 F HN 0.104 nan 8.300 nan 0.000 0.523 200 C N 1.228 120.474 119.300 -0.092 0.000 3.218 200 C HA 0.430 4.890 4.460 -0.000 0.000 0.420 200 C C -1.579 173.370 174.990 -0.068 0.000 0.987 200 C CA -0.837 58.174 59.018 -0.010 0.000 1.196 200 C CB 0.347 28.131 27.740 0.074 0.000 1.576 200 C HN 0.472 nan 8.230 nan 0.000 0.594 201 D N 4.085 124.471 120.400 -0.023 0.000 2.295 201 D HA 0.561 5.201 4.640 -0.000 0.000 0.248 201 D C -0.567 175.728 176.300 -0.008 0.000 1.154 201 D CA 0.175 54.159 54.000 -0.027 0.000 0.857 201 D CB 0.659 41.451 40.800 -0.014 0.000 1.117 201 D HN 0.588 nan 8.370 nan 0.000 0.468 202 L N 4.284 125.498 121.223 -0.015 0.000 2.307 202 L HA 0.553 4.892 4.340 -0.000 0.000 0.284 202 L C -0.218 176.655 176.870 0.005 0.000 1.023 202 L CA -0.851 53.997 54.840 0.012 0.000 0.810 202 L CB 1.243 43.312 42.059 0.017 0.000 1.231 202 L HN 0.403 nan 8.230 nan 0.000 0.423 203 K N 1.069 121.480 120.400 0.018 0.000 2.548 203 K HA 0.381 4.701 4.320 -0.000 0.000 0.282 203 K C -0.905 175.696 176.600 0.001 0.000 1.006 203 K CA -0.943 55.343 56.287 -0.002 0.000 0.892 203 K CB 0.492 32.988 32.500 -0.006 0.000 1.499 203 K HN 0.186 nan 8.250 nan 0.000 0.433 204 N N 0.620 119.296 118.700 -0.040 0.000 2.452 204 N HA 0.219 4.958 4.740 -0.000 0.000 0.266 204 N C -1.245 174.274 175.510 0.015 0.000 1.175 204 N CA -0.171 52.836 53.050 -0.072 0.000 0.945 204 N CB 0.494 38.914 38.487 -0.113 0.000 1.063 204 N HN 0.424 nan 8.380 nan 0.000 0.472 205 V N 3.944 123.925 119.914 0.111 0.000 2.656 205 V HA 0.389 4.509 4.120 -0.000 0.000 0.307 205 V C 0.519 176.700 176.094 0.145 0.000 1.051 205 V CA -1.022 61.336 62.300 0.098 0.000 0.893 205 V CB 1.703 33.570 31.823 0.072 0.000 0.999 205 V HN 0.626 nan 8.190 nan 0.000 0.426 206 R N 3.060 123.601 120.500 0.068 0.000 2.570 206 R HA 0.472 4.812 4.340 -0.000 0.000 0.277 206 R C -0.991 175.319 176.300 0.017 0.000 1.039 206 R CA 0.287 56.423 56.100 0.060 0.000 1.065 206 R CB 0.270 30.579 30.300 0.015 0.000 0.964 206 R HN 0.659 nan 8.270 nan 0.000 0.428 207 L N 0.000 121.231 121.223 0.014 0.000 2.949 207 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 207 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 207 L CB 0.000 41.925 42.059 -0.224 0.000 0.961 207 L HN 0.000 nan 8.230 nan 0.000 0.502