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 3i4i_1_B DATA FIRST_RESID 3 DATA SEQUENCE FTHFGEGFDY YDSQLWEKAD GWGNGGVFNC IWRAYNIELK DGILNLSITD DATA SEQUENCE DMPSSSKPYA GAEYRTRDKF GYGLYQVRMK PAKNPGIVSS FFTYTGPVHG DATA SEQUENCE TPWDEIDIEF LGKDTTKVQF NYYTNSAGNH EYIYDLRFDA SEDFHIYAFN DATA SEQUENCE WQPNYIAWLV DGEEVYRAYD DIPVHPGKIM LNIWPGIGVD EWLGAYDGKT DATA SEQUENCE NLTASYDWVA YDPI 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.920 175.800 0.200 0.000 0.967 3 F CA 0.000 58.069 58.000 0.114 0.000 1.383 3 F CB 0.000 39.105 39.000 0.175 0.000 1.145 4 T N -2.522 112.286 114.554 0.423 0.000 2.742 4 T HA 0.457 4.800 4.350 -0.011 0.000 0.282 4 T C -0.772 174.169 174.700 0.401 0.000 1.025 4 T CA -0.982 61.311 62.100 0.321 0.000 1.020 4 T CB 1.390 70.382 68.868 0.206 0.000 1.317 4 T HN 0.726 nan 8.240 nan 0.000 0.538 5 H N 0.011 119.194 119.070 0.188 0.000 3.094 5 H HA 0.347 4.897 4.556 -0.011 0.000 0.320 5 H C -1.059 174.455 175.328 0.310 0.000 1.000 5 H CA 0.061 56.205 56.048 0.160 0.000 1.413 5 H CB -0.025 29.760 29.762 0.039 0.000 1.405 5 H HN 0.566 nan 8.280 nan 0.000 0.586 6 F N 4.772 124.449 119.950 -0.455 0.000 2.507 6 F HA 0.585 5.105 4.527 -0.011 0.000 0.325 6 F C -0.277 175.180 175.800 -0.571 0.000 1.116 6 F CA -0.120 57.702 58.000 -0.297 0.000 0.930 6 F CB 1.581 40.511 39.000 -0.118 0.000 1.146 6 F HN 0.702 nan 8.300 nan 0.000 0.447 7 G N 3.725 112.025 108.800 -0.833 0.000 2.620 7 G HA2 0.518 4.472 3.960 -0.011 0.000 0.301 7 G HA3 0.518 4.472 3.960 -0.011 0.000 0.301 7 G C -2.291 172.180 174.900 -0.715 0.000 1.347 7 G CA -0.628 44.106 45.100 -0.610 0.000 0.971 7 G HN 0.637 nan 8.290 nan 0.000 0.488 8 E N 0.355 120.266 120.200 -0.482 0.000 2.291 8 E HA 0.580 4.924 4.350 -0.011 0.000 0.276 8 E C 0.461 176.812 176.600 -0.414 0.000 0.896 8 E CA -0.277 55.868 56.400 -0.425 0.000 0.774 8 E CB 1.470 30.994 29.700 -0.295 0.000 1.227 8 E HN 0.583 nan 8.360 nan 0.000 0.413 9 G N 2.626 111.229 108.800 -0.328 0.000 3.192 9 G HA2 0.169 4.122 3.960 -0.011 0.000 0.239 9 G HA3 0.169 4.122 3.960 -0.011 0.000 0.239 9 G C -0.245 174.631 174.900 -0.040 0.000 1.084 9 G CA -0.193 44.833 45.100 -0.124 0.000 0.784 9 G HN 0.552 nan 8.290 nan 0.000 0.540 10 F N 0.624 120.604 119.950 0.049 0.000 3.058 10 F HA -0.155 4.365 4.527 -0.011 0.000 0.295 10 F C 0.912 176.717 175.800 0.007 0.000 0.875 10 F CA 0.265 58.258 58.000 -0.013 0.000 1.150 10 F CB -1.970 37.000 39.000 -0.050 0.000 1.175 10 F HN 0.178 nan 8.300 nan 0.000 0.599 11 D N -0.870 119.610 120.400 0.132 0.000 2.240 11 D HA 0.150 4.784 4.640 -0.011 0.000 0.206 11 D C 1.071 177.441 176.300 0.116 0.000 0.963 11 D CA 1.983 56.045 54.000 0.104 0.000 0.863 11 D CB 0.050 40.888 40.800 0.063 0.000 0.973 11 D HN 0.461 nan 8.370 nan 0.000 0.501 12 Y N -0.246 120.140 120.300 0.143 0.000 2.470 12 Y HA 0.468 5.011 4.550 -0.011 0.000 0.341 12 Y C -1.499 174.556 175.900 0.259 0.000 1.021 12 Y CA -1.672 56.526 58.100 0.164 0.000 1.025 12 Y CB 0.504 39.035 38.460 0.118 0.000 1.266 12 Y HN -0.079 nan 8.280 nan 0.000 0.448 13 Y N 4.148 124.542 120.300 0.158 0.000 2.486 13 Y HA 0.514 5.057 4.550 -0.011 0.000 0.348 13 Y C -0.266 175.771 175.900 0.228 0.000 1.000 13 Y CA -0.810 57.431 58.100 0.235 0.000 1.253 13 Y CB 0.777 39.374 38.460 0.227 0.000 1.140 13 Y HN 0.737 nan 8.280 nan 0.000 0.526 14 D N 3.863 124.238 120.400 -0.041 0.000 2.414 14 D HA 0.104 4.738 4.640 -0.011 0.000 0.232 14 D C 0.681 176.821 176.300 -0.267 0.000 1.070 14 D CA -0.033 53.892 54.000 -0.126 0.000 0.839 14 D CB 1.462 42.317 40.800 0.092 0.000 1.079 14 D HN 0.622 nan 8.370 nan 0.000 0.521 15 S N 2.925 118.355 115.700 -0.449 0.000 2.489 15 S HA -0.106 4.358 4.470 -0.011 0.000 0.228 15 S C 1.340 175.885 174.600 -0.091 0.000 0.995 15 S CA 0.548 58.518 58.200 -0.383 0.000 0.934 15 S CB -0.047 62.981 63.200 -0.287 0.000 0.771 15 S HN 0.556 nan 8.310 nan 0.000 0.522 16 Q N 0.060 119.826 119.800 -0.056 0.000 2.378 16 Q HA 0.230 4.563 4.340 -0.011 0.000 0.205 16 Q C 1.653 177.643 176.000 -0.016 0.000 0.954 16 Q CA 0.863 56.654 55.803 -0.020 0.000 0.901 16 Q CB -0.063 28.671 28.738 -0.007 0.000 0.981 16 Q HN 0.594 nan 8.270 nan 0.000 0.483 17 L N -2.537 118.698 121.223 0.020 0.000 2.547 17 L HA 0.183 4.516 4.340 -0.011 0.000 0.218 17 L C 0.016 176.752 176.870 -0.222 0.000 1.048 17 L CA -0.033 54.794 54.840 -0.023 0.000 0.859 17 L CB 0.442 42.613 42.059 0.187 0.000 1.128 17 L HN 0.106 nan 8.230 nan 0.000 0.483 18 W N -0.158 121.151 121.300 0.015 0.000 2.882 18 W HA 0.492 5.145 4.660 -0.011 0.000 0.345 18 W C -0.308 176.234 176.519 0.039 0.000 1.125 18 W CA -0.389 56.905 57.345 -0.085 0.000 1.167 18 W CB 1.401 30.695 29.460 -0.277 0.000 1.431 18 W HN -0.273 nan 8.180 nan 0.000 0.543 19 E N 2.064 122.380 120.200 0.192 0.000 2.224 19 E HA 0.287 4.630 4.350 -0.011 0.000 0.265 19 E C -1.017 175.693 176.600 0.183 0.000 0.878 19 E CA -0.696 55.852 56.400 0.247 0.000 0.759 19 E CB 1.088 30.896 29.700 0.180 0.000 1.164 19 E HN 0.342 nan 8.360 nan 0.000 0.414 20 K N 2.694 123.215 120.400 0.203 0.000 2.292 20 K HA 0.294 4.608 4.320 -0.011 0.000 0.290 20 K C -0.128 176.476 176.600 0.006 0.000 1.083 20 K CA -0.283 56.062 56.287 0.097 0.000 0.918 20 K CB 1.054 33.508 32.500 -0.076 0.000 1.089 20 K HN 0.489 nan 8.250 nan 0.000 0.473 21 A N 3.294 126.038 122.820 -0.127 0.000 2.565 21 A HA -0.026 4.288 4.320 -0.011 0.000 0.237 21 A C -0.160 177.142 177.584 -0.471 0.000 1.053 21 A CA 0.404 52.165 52.037 -0.459 0.000 0.755 21 A CB 0.079 18.559 19.000 -0.866 0.000 0.980 21 A HN 0.744 nan 8.150 nan 0.000 0.506 22 D N 0.380 120.436 120.400 -0.573 0.000 2.591 22 D HA 0.463 5.097 4.640 -0.011 0.000 0.222 22 D C 0.280 176.529 176.300 -0.084 0.000 1.360 22 D CA 1.011 54.872 54.000 -0.231 0.000 0.967 22 D CB 0.645 41.415 40.800 -0.049 0.000 1.456 22 D HN 1.420 nan 8.370 nan 0.000 0.588 23 G N 2.760 111.494 108.800 -0.110 0.000 2.149 23 G HA2 -0.155 3.798 3.960 -0.011 0.000 0.235 23 G HA3 -0.155 3.798 3.960 -0.011 0.000 0.235 23 G C -0.275 174.737 174.900 0.186 0.000 1.018 23 G CA 0.448 45.572 45.100 0.039 0.000 0.728 23 G HN 0.624 nan 8.290 nan 0.000 0.508 24 W N -0.943 120.369 121.300 0.021 0.000 3.075 24 W HA 0.793 5.447 4.660 -0.011 0.000 0.334 24 W C 0.103 176.510 176.519 -0.186 0.000 1.243 24 W CA -1.319 55.996 57.345 -0.050 0.000 1.170 24 W CB 0.765 30.212 29.460 -0.021 0.000 1.452 24 W HN 0.741 nan 8.180 nan 0.000 0.572 25 G N 0.786 109.488 108.800 -0.165 0.000 2.630 25 G HA2 0.273 4.227 3.960 -0.011 0.000 0.296 25 G HA3 0.273 4.227 3.960 -0.011 0.000 0.296 25 G C -0.448 174.266 174.900 -0.309 0.000 1.285 25 G CA -0.969 43.765 45.100 -0.610 0.000 0.958 25 G HN 0.540 nan 8.290 nan 0.000 0.479 26 N N -0.226 118.110 118.700 -0.606 0.000 2.494 26 N HA 0.126 4.859 4.740 -0.011 0.000 0.182 26 N C 1.597 176.885 175.510 -0.370 0.000 1.076 26 N CA 1.029 53.727 53.050 -0.586 0.000 0.908 26 N CB -0.092 37.557 38.487 -1.396 0.000 0.967 26 N HN 1.153 nan 8.380 nan 0.000 0.449 27 G N -0.349 108.305 108.800 -0.244 0.000 2.641 27 G HA2 -0.023 3.930 3.960 -0.011 0.000 0.254 27 G HA3 -0.023 3.930 3.960 -0.011 0.000 0.254 27 G C 0.658 175.567 174.900 0.014 0.000 1.315 27 G CA 0.102 45.144 45.100 -0.096 0.000 0.907 27 G HN 0.781 nan 8.290 nan 0.000 0.572 28 G N -2.055 106.762 108.800 0.030 0.000 2.622 28 G HA2 -0.032 3.921 3.960 -0.011 0.000 0.307 28 G HA3 -0.032 3.921 3.960 -0.011 0.000 0.307 28 G C 1.939 176.910 174.900 0.117 0.000 1.226 28 G CA 2.803 47.951 45.100 0.080 0.000 0.997 28 G HN 2.561 nan 8.290 nan 0.000 0.551 29 V N -2.039 117.961 119.914 0.143 0.000 3.141 29 V HA 0.391 4.505 4.120 -0.011 0.000 0.265 29 V C 1.475 177.602 176.094 0.056 0.000 1.126 29 V CA 1.658 64.028 62.300 0.118 0.000 1.141 29 V CB -0.772 31.154 31.823 0.172 0.000 0.743 29 V HN 0.601 nan 8.190 nan 0.000 0.492 30 F N 2.592 122.449 119.950 -0.154 0.000 2.462 30 F HA 0.373 4.893 4.527 -0.011 0.000 0.360 30 F C 1.070 176.812 175.800 -0.096 0.000 1.134 30 F CA -0.250 57.597 58.000 -0.256 0.000 1.148 30 F CB -0.255 38.391 39.000 -0.592 0.000 1.147 30 F HN 0.057 nan 8.300 nan 0.000 0.550 31 N N 3.483 122.293 118.700 0.185 0.000 2.802 31 N HA 0.174 4.908 4.740 -0.011 0.000 0.288 31 N C -1.253 174.341 175.510 0.141 0.000 1.268 31 N CA -0.116 53.030 53.050 0.159 0.000 1.035 31 N CB -0.091 38.538 38.487 0.236 0.000 1.353 31 N HN 0.556 nan 8.380 nan 0.000 0.522 32 C N -1.278 118.011 119.300 -0.018 0.000 3.170 32 C HA 0.599 5.053 4.460 -0.011 0.000 0.319 32 C C -0.419 174.373 174.990 -0.330 0.000 1.260 32 C CA -1.414 57.548 59.018 -0.094 0.000 1.374 32 C CB 0.432 28.145 27.740 -0.045 0.000 1.739 32 C HN -0.007 nan 8.230 nan 0.000 0.479 33 I N 1.032 121.444 120.570 -0.264 0.000 2.577 33 I HA 0.336 4.500 4.170 -0.011 0.000 0.300 33 I C 0.075 175.971 176.117 -0.370 0.000 0.990 33 I CA -0.562 60.513 61.300 -0.375 0.000 1.283 33 I CB 0.766 38.651 38.000 -0.193 0.000 1.411 33 I HN 0.896 nan 8.210 nan 0.000 0.515 34 W N 4.725 125.820 121.300 -0.341 0.000 2.266 34 W HA 0.354 5.008 4.660 -0.011 0.000 0.317 34 W C 0.403 176.668 176.519 -0.422 0.000 1.310 34 W CA -0.842 56.258 57.345 -0.409 0.000 1.207 34 W CB 0.518 29.566 29.460 -0.686 0.000 1.199 34 W HN 0.141 nan 8.180 nan 0.000 0.544 35 R N 2.370 122.763 120.500 -0.178 0.000 2.480 35 R HA 0.339 4.672 4.340 -0.011 0.000 0.306 35 R C 0.687 176.739 176.300 -0.414 0.000 0.958 35 R CA -0.563 55.234 56.100 -0.505 0.000 0.861 35 R CB 1.437 31.035 30.300 -1.170 0.000 1.171 35 R HN 0.720 nan 8.270 nan 0.000 0.445 36 A N 3.055 125.692 122.820 -0.304 0.000 1.978 36 A HA -0.245 4.068 4.320 -0.011 0.000 0.220 36 A C 1.425 178.946 177.584 -0.106 0.000 1.170 36 A CA 1.574 53.510 52.037 -0.168 0.000 0.636 36 A CB -0.711 18.236 19.000 -0.088 0.000 0.810 36 A HN 0.785 nan 8.150 nan 0.000 0.448 37 Y N -0.843 119.447 120.300 -0.016 0.000 2.569 37 Y HA 0.008 4.552 4.550 -0.011 0.000 0.293 37 Y C 1.306 177.197 175.900 -0.014 0.000 1.144 37 Y CA 0.677 58.770 58.100 -0.013 0.000 1.321 37 Y CB -1.391 37.072 38.460 0.005 0.000 0.982 37 Y HN 0.371 nan 8.280 nan 0.000 0.558 38 N N 0.484 119.224 118.700 0.067 0.000 2.314 38 N HA 0.220 4.954 4.740 -0.011 0.000 0.200 38 N C -0.631 174.879 175.510 0.000 0.000 1.135 38 N CA -0.035 53.068 53.050 0.088 0.000 0.835 38 N CB 0.198 38.722 38.487 0.062 0.000 0.989 38 N HN 0.265 nan 8.380 nan 0.000 0.478 39 I N 0.932 121.469 120.570 -0.056 0.000 2.389 39 I HA 0.221 4.384 4.170 -0.011 0.000 0.288 39 I C -0.355 175.676 176.117 -0.142 0.000 0.999 39 I CA -0.557 60.650 61.300 -0.154 0.000 1.129 39 I CB 1.781 39.633 38.000 -0.246 0.000 1.288 39 I HN 0.000 nan 8.210 nan 0.000 0.444 40 E N 7.145 127.256 120.200 -0.149 0.000 2.234 40 E HA 0.492 4.835 4.350 -0.011 0.000 0.266 40 E C -1.858 174.656 176.600 -0.143 0.000 0.877 40 E CA -0.797 55.539 56.400 -0.106 0.000 0.758 40 E CB 1.919 31.591 29.700 -0.046 0.000 1.170 40 E HN 0.410 nan 8.360 nan 0.000 0.415 41 L N 4.487 125.648 121.223 -0.103 0.000 2.265 41 L HA 0.464 4.797 4.340 -0.011 0.000 0.289 41 L C -0.282 176.586 176.870 -0.002 0.000 1.033 41 L CA -0.052 54.752 54.840 -0.060 0.000 0.814 41 L CB 1.125 43.179 42.059 -0.008 0.000 1.203 41 L HN 0.455 nan 8.230 nan 0.000 0.423 42 K N 2.814 123.216 120.400 0.004 0.000 2.565 42 K HA 0.357 4.670 4.320 -0.011 0.000 0.249 42 K C -1.103 175.513 176.600 0.027 0.000 0.958 42 K CA -0.420 55.878 56.287 0.019 0.000 0.806 42 K CB 1.061 33.569 32.500 0.012 0.000 1.194 42 K HN 0.525 nan 8.250 nan 0.000 0.434 43 D N 3.069 123.487 120.400 0.031 0.000 2.907 43 D HA -0.148 4.486 4.640 -0.011 0.000 0.226 43 D C 0.502 176.820 176.300 0.030 0.000 1.141 43 D CA 1.719 55.734 54.000 0.026 0.000 0.779 43 D CB -1.285 39.525 40.800 0.017 0.000 1.095 43 D HN 1.103 nan 8.370 nan 0.000 0.430 44 G N -0.606 108.226 108.800 0.054 0.000 2.179 44 G HA2 -0.297 3.656 3.960 -0.011 0.000 0.257 44 G HA3 -0.297 3.656 3.960 -0.011 0.000 0.257 44 G C 0.221 175.186 174.900 0.108 0.000 1.010 44 G CA 0.509 45.661 45.100 0.086 0.000 0.736 44 G HN 0.517 nan 8.290 nan 0.000 0.513 45 I N -0.000 120.615 120.570 0.075 0.000 2.433 45 I HA 0.463 4.627 4.170 -0.011 0.000 0.292 45 I C 0.164 176.278 176.117 -0.005 0.000 1.001 45 I CA -1.384 59.956 61.300 0.066 0.000 1.119 45 I CB 1.601 39.637 38.000 0.060 0.000 1.289 45 I HN 0.066 nan 8.210 nan 0.000 0.438 46 L N 7.751 128.882 121.223 -0.154 0.000 2.313 46 L HA 0.360 4.693 4.340 -0.011 0.000 0.282 46 L C -0.311 176.462 176.870 -0.162 0.000 1.092 46 L CA 0.370 54.954 54.840 -0.427 0.000 0.831 46 L CB -0.015 41.277 42.059 -1.279 0.000 1.159 46 L HN 0.442 nan 8.230 nan 0.000 0.442 47 N N 6.566 125.177 118.700 -0.148 0.000 2.392 47 N HA 0.456 5.189 4.740 -0.011 0.000 0.283 47 N C -1.311 174.158 175.510 -0.069 0.000 1.003 47 N CA -0.368 52.653 53.050 -0.049 0.000 0.892 47 N CB 2.154 40.624 38.487 -0.029 0.000 1.193 47 N HN 0.546 nan 8.380 nan 0.000 0.487 48 L N 1.407 122.639 121.223 0.015 0.000 2.341 48 L HA 0.485 4.819 4.340 -0.011 0.000 0.278 48 L C 0.025 176.926 176.870 0.051 0.000 1.005 48 L CA -0.516 54.336 54.840 0.020 0.000 0.818 48 L CB 1.688 43.802 42.059 0.091 0.000 1.259 48 L HN 0.318 nan 8.230 nan 0.000 0.418 49 S N 3.121 118.852 115.700 0.053 0.000 2.566 49 S HA 0.649 5.113 4.470 -0.011 0.000 0.298 49 S C -0.371 174.284 174.600 0.092 0.000 1.083 49 S CA -0.579 57.660 58.200 0.064 0.000 0.978 49 S CB 2.246 65.484 63.200 0.063 0.000 1.073 49 S HN 0.360 nan 8.310 nan 0.000 0.491 50 I N 2.830 123.441 120.570 0.068 0.000 2.331 50 I HA 0.398 4.561 4.170 -0.011 0.000 0.292 50 I C 0.579 176.768 176.117 0.119 0.000 0.998 50 I CA -0.129 61.214 61.300 0.072 0.000 1.267 50 I CB 1.345 39.313 38.000 -0.053 0.000 1.386 50 I HN 0.720 nan 8.210 nan 0.000 0.476 51 T N 0.753 115.418 114.554 0.185 0.000 2.831 51 T HA 0.414 4.758 4.350 -0.011 0.000 0.287 51 T C -0.632 174.254 174.700 0.311 0.000 1.070 51 T CA -1.067 61.162 62.100 0.216 0.000 1.010 51 T CB 1.691 70.682 68.868 0.205 0.000 1.264 51 T HN 0.260 nan 8.240 nan 0.000 0.532 52 D N 1.494 122.057 120.400 0.271 0.000 2.345 52 D HA 0.350 4.983 4.640 -0.011 0.000 0.247 52 D C -0.215 176.182 176.300 0.162 0.000 1.108 52 D CA 0.030 54.176 54.000 0.243 0.000 0.894 52 D CB 1.133 42.021 40.800 0.146 0.000 1.203 52 D HN 0.524 nan 8.370 nan 0.000 0.430 53 D N 0.433 120.887 120.400 0.090 0.000 2.451 53 D HA 0.199 4.833 4.640 -0.011 0.000 0.259 53 D C 0.236 176.580 176.300 0.074 0.000 1.201 53 D CA -0.370 53.691 54.000 0.101 0.000 1.028 53 D CB 0.859 41.683 40.800 0.040 0.000 1.095 53 D HN 0.173 nan 8.370 nan 0.000 0.539 54 M N 1.080 120.739 119.600 0.099 0.000 2.250 54 M HA 0.077 4.551 4.480 -0.011 0.000 0.325 54 M C -1.400 174.915 176.300 0.024 0.000 1.084 54 M CA -0.992 54.349 55.300 0.067 0.000 1.161 54 M CB 0.644 33.300 32.600 0.094 0.000 1.481 54 M HN 0.271 nan 8.290 nan 0.000 0.449 55 P HA -0.080 nan 4.420 nan 0.000 0.218 55 P C 0.485 177.782 177.300 -0.005 0.000 1.148 55 P CA 1.256 64.355 63.100 -0.002 0.000 0.822 55 P CB 0.250 31.950 31.700 -0.001 0.000 0.784 56 S N -1.585 114.118 115.700 0.004 0.000 2.575 56 S HA 0.077 4.540 4.470 -0.011 0.000 0.215 56 S C 0.867 175.466 174.600 -0.000 0.000 0.966 56 S CA -0.164 58.037 58.200 0.002 0.000 0.911 56 S CB -0.510 62.695 63.200 0.009 0.000 0.780 56 S HN 0.086 nan 8.310 nan 0.000 0.514 57 S N 2.319 118.018 115.700 -0.002 0.000 2.552 57 S HA 0.044 4.507 4.470 -0.011 0.000 0.289 57 S C 1.502 176.085 174.600 -0.028 0.000 1.304 57 S CA 0.018 58.211 58.200 -0.012 0.000 1.063 57 S CB 0.545 63.737 63.200 -0.013 0.000 0.848 57 S HN 0.523 nan 8.310 nan 0.000 0.499 58 S N 3.926 119.609 115.700 -0.029 0.000 2.474 58 S HA 0.062 4.526 4.470 -0.011 0.000 0.235 58 S C 0.466 175.037 174.600 -0.048 0.000 0.997 58 S CA 0.557 58.737 58.200 -0.034 0.000 0.949 58 S CB -0.117 63.065 63.200 -0.030 0.000 0.766 58 S HN 0.585 nan 8.310 nan 0.000 0.517 59 K N 1.316 121.679 120.400 -0.061 0.000 2.221 59 K HA 0.419 4.732 4.320 -0.011 0.000 0.243 59 K C -2.412 174.103 176.600 -0.141 0.000 0.968 59 K CA -2.384 53.856 56.287 -0.078 0.000 0.846 59 K CB 1.247 33.709 32.500 -0.064 0.000 1.141 59 K HN -0.093 nan 8.250 nan 0.000 0.434 60 P HA 0.072 nan 4.420 nan 0.000 0.251 60 P C -0.637 176.221 177.300 -0.736 0.000 1.223 60 P CA 0.602 63.383 63.100 -0.531 0.000 0.796 60 P CB 0.393 31.660 31.700 -0.722 0.000 1.068 61 Y N 0.005 120.340 120.300 0.060 0.000 2.570 61 Y HA 0.649 5.193 4.550 -0.011 0.000 0.345 61 Y C 0.129 176.047 175.900 0.030 0.000 1.014 61 Y CA -1.841 56.303 58.100 0.072 0.000 1.063 61 Y CB 1.233 39.747 38.460 0.091 0.000 1.272 61 Y HN -0.198 nan 8.280 nan 0.000 0.477 62 A N 0.858 123.813 122.820 0.225 0.000 2.318 62 A HA 0.804 5.117 4.320 -0.011 0.000 0.324 62 A C 0.185 177.862 177.584 0.154 0.000 1.170 62 A CA 0.036 52.147 52.037 0.123 0.000 0.810 62 A CB 0.366 19.446 19.000 0.134 0.000 1.198 62 A HN 0.915 nan 8.150 nan 0.000 0.484 63 G N 0.104 109.002 108.800 0.164 0.000 2.828 63 G HA2 0.782 4.735 3.960 -0.011 0.000 0.244 63 G HA3 0.782 4.735 3.960 -0.011 0.000 0.244 63 G C -0.311 174.815 174.900 0.376 0.000 1.365 63 G CA -0.123 45.176 45.100 0.332 0.000 1.041 63 G HN 1.697 nan 8.290 nan 0.000 0.560 64 A N -0.841 122.230 122.820 0.418 0.000 2.486 64 A HA 0.777 5.091 4.320 -0.011 0.000 0.300 64 A C -0.993 176.486 177.584 -0.175 0.000 1.048 64 A CA -0.480 51.629 52.037 0.119 0.000 0.696 64 A CB 1.927 20.946 19.000 0.031 0.000 1.278 64 A HN 0.703 nan 8.150 nan 0.000 0.405 65 E N 1.051 120.973 120.200 -0.463 0.000 2.287 65 E HA 0.461 4.804 4.350 -0.011 0.000 0.274 65 E C -2.365 174.104 176.600 -0.219 0.000 0.896 65 E CA -0.413 55.632 56.400 -0.592 0.000 0.788 65 E CB 1.531 30.391 29.700 -1.399 0.000 1.244 65 E HN 0.621 nan 8.360 nan 0.000 0.408 66 Y N 5.190 125.365 120.300 -0.208 0.000 2.335 66 Y HA 0.462 5.006 4.550 -0.011 0.000 0.338 66 Y C -0.775 175.253 175.900 0.214 0.000 0.977 66 Y CA -0.675 57.418 58.100 -0.011 0.000 1.114 66 Y CB 0.775 39.165 38.460 -0.117 0.000 1.182 66 Y HN 0.539 nan 8.280 nan 0.000 0.463 67 R N 2.582 123.173 120.500 0.153 0.000 2.771 67 R HA 0.512 4.845 4.340 -0.011 0.000 0.274 67 R C -1.026 175.216 176.300 -0.095 0.000 0.987 67 R CA -0.656 55.493 56.100 0.081 0.000 0.908 67 R CB 0.825 31.111 30.300 -0.025 0.000 1.213 67 R HN 0.695 nan 8.270 nan 0.000 0.468 68 T N -0.050 114.224 114.554 -0.467 0.000 2.918 68 T HA 0.225 4.568 4.350 -0.011 0.000 0.302 68 T C 1.135 175.602 174.700 -0.388 0.000 1.045 68 T CA -0.742 60.897 62.100 -0.769 0.000 1.114 68 T CB 1.107 69.490 68.868 -0.808 0.000 0.965 68 T HN 0.545 nan 8.240 nan 0.000 0.540 69 R N 1.034 121.320 120.500 -0.357 0.000 2.115 69 R HA 0.062 4.396 4.340 -0.011 0.000 0.226 69 R C 0.136 176.256 176.300 -0.301 0.000 1.100 69 R CA 0.686 56.648 56.100 -0.231 0.000 0.980 69 R CB -0.238 29.968 30.300 -0.156 0.000 0.875 69 R HN 0.711 nan 8.270 nan 0.000 0.445 70 D N 1.016 121.154 120.400 -0.435 0.000 2.340 70 D HA 0.249 4.882 4.640 -0.011 0.000 0.251 70 D C -0.126 175.712 176.300 -0.771 0.000 1.080 70 D CA -0.198 53.464 54.000 -0.563 0.000 0.971 70 D CB 1.346 41.768 40.800 -0.629 0.000 1.137 70 D HN -0.205 nan 8.370 nan 0.000 0.475 71 K N 0.058 120.012 120.400 -0.744 0.000 2.166 71 K HA 0.587 4.900 4.320 -0.011 0.000 0.245 71 K C -0.892 175.105 176.600 -1.004 0.000 0.967 71 K CA -0.597 55.281 56.287 -0.681 0.000 0.863 71 K CB 1.285 33.599 32.500 -0.308 0.000 1.107 71 K HN 0.214 nan 8.250 nan 0.000 0.436 72 F N -0.626 119.059 119.950 -0.441 0.000 2.588 72 F HA 0.520 5.040 4.527 -0.012 0.000 0.314 72 F C 0.702 175.847 175.800 -1.092 0.000 1.069 72 F CA -0.729 56.695 58.000 -0.961 0.000 0.931 72 F CB 2.021 40.448 39.000 -0.955 0.000 1.260 72 F HN 0.621 nan 8.300 nan 0.000 0.465 73 G N -0.410 107.401 108.800 -1.649 0.000 2.990 73 G HA2 0.406 4.359 3.960 -0.011 0.000 0.208 73 G HA3 0.406 4.359 3.960 -0.011 0.000 0.208 73 G C -1.413 173.160 174.900 -0.545 0.000 1.334 73 G CA -0.598 43.782 45.100 -1.200 0.000 1.024 73 G HN 0.367 nan 8.290 nan 0.000 0.574 74 Y N 0.095 120.004 120.300 -0.652 0.000 2.683 74 Y HA 0.392 4.938 4.550 -0.006 0.000 0.340 74 Y C 1.217 177.079 175.900 -0.062 0.000 1.245 74 Y CA 1.101 58.867 58.100 -0.555 0.000 1.485 74 Y CB 0.340 38.465 38.460 -0.559 0.000 1.328 74 Y HN 1.004 nan 8.280 nan 0.000 0.603 75 G N 0.439 109.359 108.800 0.200 0.000 2.320 75 G HA2 0.198 4.151 3.960 -0.011 0.000 0.274 75 G HA3 0.198 4.151 3.960 -0.011 0.000 0.274 75 G C -2.374 172.577 174.900 0.085 0.000 1.324 75 G CA -1.146 43.959 45.100 0.007 0.000 0.957 75 G HN 0.579 nan 8.290 nan 0.000 0.481 76 L N 0.624 121.747 121.223 -0.167 0.000 2.272 76 L HA 0.798 5.131 4.340 -0.011 0.000 0.289 76 L C -1.195 175.605 176.870 -0.116 0.000 1.032 76 L CA -1.096 53.720 54.840 -0.040 0.000 0.810 76 L CB 0.520 42.544 42.059 -0.058 0.000 1.205 76 L HN 0.482 nan 8.230 nan 0.000 0.422 77 Y N 3.839 124.108 120.300 -0.051 0.000 2.331 77 Y HA 0.571 5.114 4.550 -0.012 0.000 0.338 77 Y C -0.011 175.865 175.900 -0.041 0.000 0.976 77 Y CA -0.500 57.589 58.100 -0.020 0.000 1.137 77 Y CB 1.259 39.532 38.460 -0.312 0.000 1.172 77 Y HN 0.537 nan 8.280 nan 0.000 0.478 78 Q N 2.624 122.541 119.800 0.195 0.000 2.377 78 Q HA 0.823 5.156 4.340 -0.011 0.000 0.271 78 Q C -1.284 174.645 176.000 -0.119 0.000 1.077 78 Q CA -1.303 54.562 55.803 0.103 0.000 0.820 78 Q CB 3.026 31.958 28.738 0.324 0.000 1.347 78 Q HN 0.481 nan 8.270 nan 0.000 0.444 79 V N -0.327 119.359 119.914 -0.380 0.000 2.876 79 V HA 0.637 4.751 4.120 -0.011 0.000 0.312 79 V C -0.785 175.004 176.094 -0.509 0.000 1.085 79 V CA -1.147 60.871 62.300 -0.469 0.000 0.945 79 V CB 1.954 33.523 31.823 -0.423 0.000 1.017 79 V HN 0.755 nan 8.190 nan 0.000 0.428 80 R N 4.196 124.187 120.500 -0.849 0.000 2.310 80 R HA 0.878 5.212 4.340 -0.011 0.000 0.324 80 R C -0.706 175.518 176.300 -0.126 0.000 0.955 80 R CA -0.412 55.301 56.100 -0.645 0.000 0.830 80 R CB 1.286 30.791 30.300 -1.324 0.000 1.154 80 R HN 1.022 nan 8.270 nan 0.000 0.458 81 M N 1.444 121.116 119.600 0.120 0.000 2.773 81 M HA 0.465 4.938 4.480 -0.011 0.000 0.270 81 M C -1.895 174.249 176.300 -0.260 0.000 1.238 81 M CA -1.040 54.254 55.300 -0.010 0.000 0.832 81 M CB 2.441 34.918 32.600 -0.206 0.000 1.672 81 M HN 0.387 nan 8.290 nan 0.000 0.480 82 K N 2.420 122.418 120.400 -0.670 0.000 2.690 82 K HA 0.497 4.810 4.320 -0.011 0.000 0.243 82 K C -2.989 173.215 176.600 -0.660 0.000 0.982 82 K CA -1.428 54.407 56.287 -0.753 0.000 0.955 82 K CB 2.103 33.914 32.500 -1.148 0.000 1.185 82 K HN 0.493 nan 8.250 nan 0.000 0.467 83 P HA 0.008 nan 4.420 nan 0.000 0.269 83 P C -0.485 176.609 177.300 -0.344 0.000 1.209 83 P CA -0.158 62.624 63.100 -0.529 0.000 0.776 83 P CB 0.806 32.071 31.700 -0.724 0.000 0.876 84 A N 3.097 125.777 122.820 -0.234 0.000 2.425 84 A HA 0.213 4.527 4.320 -0.011 0.000 0.249 84 A C 0.403 177.890 177.584 -0.161 0.000 1.084 84 A CA -0.150 51.783 52.037 -0.173 0.000 0.781 84 A CB -0.148 18.776 19.000 -0.128 0.000 1.019 84 A HN 0.562 nan 8.150 nan 0.000 0.490 85 K N 2.358 122.677 120.400 -0.135 0.000 2.265 85 K HA 0.399 4.713 4.320 -0.011 0.000 0.267 85 K C -1.101 175.440 176.600 -0.098 0.000 0.994 85 K CA -0.462 55.754 56.287 -0.118 0.000 0.860 85 K CB 0.490 32.929 32.500 -0.102 0.000 1.099 85 K HN 0.895 nan 8.250 nan 0.000 0.448 86 N N 4.171 122.808 118.700 -0.105 0.000 4.107 86 N HA 0.177 4.910 4.740 -0.011 0.000 0.213 86 N C -3.166 172.287 175.510 -0.095 0.000 1.216 86 N CA -0.875 52.129 53.050 -0.077 0.000 0.925 86 N CB 2.003 40.471 38.487 -0.032 0.000 1.541 86 N HN 0.260 nan 8.380 nan 0.000 0.524 87 P HA 0.248 nan 4.420 nan 0.000 0.271 87 P C 0.467 177.728 177.300 -0.065 0.000 1.218 87 P CA 0.973 64.019 63.100 -0.090 0.000 0.780 87 P CB 0.479 32.134 31.700 -0.074 0.000 0.901 88 G N 1.563 110.266 108.800 -0.162 0.000 2.157 88 G HA2 -0.210 3.743 3.960 -0.011 0.000 0.248 88 G HA3 -0.210 3.743 3.960 -0.011 0.000 0.248 88 G C 0.103 174.777 174.900 -0.377 0.000 0.979 88 G CA 0.307 45.298 45.100 -0.181 0.000 0.650 88 G HN 0.670 nan 8.290 nan 0.000 0.529 89 I N -2.364 117.937 120.570 -0.449 0.000 2.910 89 I HA 0.906 5.069 4.170 -0.011 0.000 0.310 89 I C -0.293 175.365 176.117 -0.766 0.000 1.043 89 I CA -1.623 59.298 61.300 -0.631 0.000 1.053 89 I CB 2.400 40.112 38.000 -0.480 0.000 1.242 89 I HN -0.079 nan 8.210 nan 0.000 0.452 90 V N 2.673 121.991 119.914 -0.993 0.000 2.656 90 V HA 0.459 4.572 4.120 -0.011 0.000 0.307 90 V C -0.227 175.638 176.094 -0.381 0.000 1.051 90 V CA -0.364 61.473 62.300 -0.772 0.000 0.893 90 V CB 1.913 33.092 31.823 -1.074 0.000 0.999 90 V HN 0.877 nan 8.190 nan 0.000 0.426 91 S N 2.601 118.265 115.700 -0.060 0.000 2.454 91 S HA 0.767 5.230 4.470 -0.011 0.000 0.306 91 S C -0.293 174.555 174.600 0.414 0.000 1.100 91 S CA -0.562 57.743 58.200 0.174 0.000 1.087 91 S CB 1.636 64.885 63.200 0.081 0.000 1.019 91 S HN 0.787 nan 8.310 nan 0.000 0.480 92 S N 1.870 117.917 115.700 0.578 0.000 2.634 92 S HA 0.794 5.258 4.470 -0.011 0.000 0.296 92 S C -1.369 173.775 174.600 0.907 0.000 1.104 92 S CA -0.732 57.885 58.200 0.694 0.000 0.920 92 S CB 1.414 65.017 63.200 0.671 0.000 1.111 92 S HN 0.637 nan 8.310 nan 0.000 0.493 93 F N 2.837 123.240 119.950 0.754 0.000 2.607 93 F HA 0.714 5.233 4.527 -0.012 0.000 0.322 93 F C -1.972 174.324 175.800 0.827 0.000 1.176 93 F CA -1.004 57.431 58.000 0.726 0.000 0.977 93 F CB 0.915 40.306 39.000 0.651 0.000 1.242 93 F HN 0.642 nan 8.300 nan 0.000 0.465 94 F N 1.970 121.803 119.950 -0.195 0.000 2.693 94 F HA 0.742 5.262 4.527 -0.012 0.000 0.309 94 F C -1.169 174.576 175.800 -0.092 0.000 1.129 94 F CA -0.925 57.087 58.000 0.019 0.000 0.948 94 F CB 0.862 40.008 39.000 0.243 0.000 1.315 94 F HN 0.481 nan 8.300 nan 0.000 0.447 95 T N -0.258 114.334 114.554 0.063 0.000 2.928 95 T HA 0.657 5.001 4.350 -0.011 0.000 0.284 95 T C -1.567 173.240 174.700 0.179 0.000 1.008 95 T CA -0.572 61.489 62.100 -0.065 0.000 1.057 95 T CB 1.829 70.555 68.868 -0.236 0.000 1.018 95 T HN 0.955 nan 8.240 nan 0.000 0.493 96 Y N 0.250 120.553 120.300 0.004 0.000 2.442 96 Y HA 0.537 5.081 4.550 -0.010 0.000 0.330 96 Y C -0.692 175.271 175.900 0.107 0.000 1.100 96 Y CA -0.505 57.697 58.100 0.170 0.000 1.034 96 Y CB 2.234 40.838 38.460 0.241 0.000 1.285 96 Y HN 1.069 nan 8.280 nan 0.000 0.440 97 T N 3.299 117.553 114.554 -0.499 0.000 2.896 97 T HA 0.891 5.234 4.350 -0.011 0.000 0.297 97 T C -0.667 173.650 174.700 -0.638 0.000 1.108 97 T CA 0.119 62.023 62.100 -0.327 0.000 1.004 97 T CB 1.554 70.370 68.868 -0.088 0.000 1.159 97 T HN 1.220 nan 8.240 nan 0.000 0.499 98 G N 2.044 110.759 108.800 -0.142 0.000 2.578 98 G HA2 0.474 4.428 3.960 -0.011 0.000 0.302 98 G HA3 0.474 4.428 3.960 -0.011 0.000 0.302 98 G C -2.447 172.431 174.900 -0.037 0.000 1.243 98 G CA -0.596 44.427 45.100 -0.128 0.000 0.843 98 G HN 0.445 nan 8.290 nan 0.000 0.486 99 P HA -0.045 nan 4.420 nan 0.000 0.216 99 P C 2.315 179.528 177.300 -0.146 0.000 1.150 99 P CA 2.186 65.234 63.100 -0.086 0.000 0.837 99 P CB -0.017 31.629 31.700 -0.090 0.000 0.786 100 V N -2.712 117.052 119.914 -0.250 0.000 2.720 100 V HA -0.192 3.922 4.120 -0.011 0.000 0.256 100 V C 1.322 177.171 176.094 -0.408 0.000 1.082 100 V CA 1.798 63.873 62.300 -0.375 0.000 1.101 100 V CB -1.969 29.551 31.823 -0.504 0.000 0.693 100 V HN 0.236 nan 8.190 nan 0.000 0.479 101 H N 0.931 119.978 119.070 -0.039 0.000 2.517 101 H HA 0.546 5.096 4.556 -0.011 0.000 0.282 101 H C 1.724 177.021 175.328 -0.052 0.000 1.023 101 H CA 0.295 56.317 56.048 -0.044 0.000 1.169 101 H CB 0.270 30.014 29.762 -0.030 0.000 1.454 101 H HN 0.604 nan 8.280 nan 0.000 0.556 102 G N 1.652 110.449 108.800 -0.004 0.000 2.179 102 G HA2 -0.327 3.627 3.960 -0.011 0.000 0.257 102 G HA3 -0.327 3.627 3.960 -0.011 0.000 0.257 102 G C 0.506 175.386 174.900 -0.033 0.000 1.010 102 G CA 0.700 45.788 45.100 -0.019 0.000 0.736 102 G HN 0.623 nan 8.290 nan 0.000 0.513 103 T N -2.990 111.536 114.554 -0.047 0.000 2.907 103 T HA 0.785 5.129 4.350 -0.011 0.000 0.290 103 T C -2.777 171.831 174.700 -0.154 0.000 1.066 103 T CA -1.752 60.258 62.100 -0.150 0.000 1.012 103 T CB 3.084 71.851 68.868 -0.169 0.000 1.184 103 T HN -0.016 nan 8.240 nan 0.000 0.522 104 P HA 0.108 nan 4.420 nan 0.000 0.270 104 P C -1.067 176.234 177.300 0.002 0.000 1.227 104 P CA -0.326 62.710 63.100 -0.106 0.000 0.788 104 P CB 0.239 31.860 31.700 -0.132 0.000 0.926 105 W N 3.130 124.360 121.300 -0.117 0.000 2.422 105 W HA 0.240 4.895 4.660 -0.009 0.000 0.349 105 W C -1.297 175.169 176.519 -0.089 0.000 1.062 105 W CA -0.514 56.733 57.345 -0.165 0.000 1.497 105 W CB -0.939 28.476 29.460 -0.076 0.000 1.407 105 W HN 0.212 nan 8.180 nan 0.000 0.393 106 D N 4.037 124.489 120.400 0.087 0.000 2.308 106 D HA 0.297 4.930 4.640 -0.011 0.000 0.242 106 D C -0.916 175.377 176.300 -0.011 0.000 1.059 106 D CA -0.112 53.893 54.000 0.008 0.000 0.830 106 D CB 1.587 42.427 40.800 0.066 0.000 1.161 106 D HN 0.477 nan 8.370 nan 0.000 0.494 107 E N 2.166 122.375 120.200 0.015 0.000 2.335 107 E HA 0.461 4.805 4.350 -0.011 0.000 0.280 107 E C -1.510 175.135 176.600 0.075 0.000 0.918 107 E CA -0.570 55.944 56.400 0.190 0.000 0.765 107 E CB 1.403 31.475 29.700 0.621 0.000 1.218 107 E HN 0.322 nan 8.360 nan 0.000 0.425 108 I N 3.352 123.863 120.570 -0.098 0.000 2.465 108 I HA 0.396 4.560 4.170 -0.011 0.000 0.291 108 I C -0.850 175.230 176.117 -0.062 0.000 1.014 108 I CA -0.820 60.301 61.300 -0.297 0.000 1.093 108 I CB 1.782 39.105 38.000 -1.129 0.000 1.267 108 I HN 0.404 nan 8.210 nan 0.000 0.431 109 D N 7.191 127.730 120.400 0.231 0.000 2.498 109 D HA 0.528 5.162 4.640 -0.011 0.000 0.247 109 D C -0.597 176.092 176.300 0.648 0.000 1.070 109 D CA -0.241 54.033 54.000 0.457 0.000 0.842 109 D CB 3.133 44.186 40.800 0.422 0.000 1.361 109 D HN 0.274 nan 8.370 nan 0.000 0.484 110 I N 1.686 122.694 120.570 0.730 0.000 2.354 110 I HA 0.178 4.342 4.170 -0.011 0.000 0.286 110 I C -0.033 176.265 176.117 0.302 0.000 1.007 110 I CA -0.369 61.279 61.300 0.581 0.000 1.167 110 I CB 1.206 39.641 38.000 0.725 0.000 1.320 110 I HN 0.053 nan 8.210 nan 0.000 0.458 111 E N 5.851 126.096 120.200 0.075 0.000 2.176 111 E HA 0.432 4.775 4.350 -0.011 0.000 0.267 111 E C -1.366 175.077 176.600 -0.260 0.000 0.893 111 E CA -0.657 55.767 56.400 0.041 0.000 0.761 111 E CB 1.892 31.717 29.700 0.208 0.000 1.133 111 E HN 0.310 nan 8.360 nan 0.000 0.409 112 F N 3.279 123.217 119.950 -0.021 0.000 2.313 112 F HA 0.210 4.731 4.527 -0.010 0.000 0.369 112 F C -0.316 175.352 175.800 -0.219 0.000 1.109 112 F CA -0.959 56.962 58.000 -0.132 0.000 1.132 112 F CB 0.441 39.355 39.000 -0.143 0.000 1.291 112 F HN 0.224 nan 8.300 nan 0.000 0.496 113 L N 3.531 124.675 121.223 -0.131 0.000 2.485 113 L HA 0.186 4.519 4.340 -0.011 0.000 0.279 113 L C 1.646 178.373 176.870 -0.239 0.000 1.124 113 L CA 0.009 54.658 54.840 -0.318 0.000 0.888 113 L CB 0.065 41.896 42.059 -0.380 0.000 1.217 113 L HN 0.810 nan 8.230 nan 0.000 0.464 114 G N 3.408 112.047 108.800 -0.267 0.000 2.564 114 G HA2 -0.240 3.714 3.960 -0.011 0.000 0.216 114 G HA3 -0.240 3.714 3.960 -0.011 0.000 0.216 114 G C 1.385 176.181 174.900 -0.172 0.000 1.124 114 G CA 0.622 45.604 45.100 -0.197 0.000 0.764 114 G HN 0.796 nan 8.290 nan 0.000 0.550 115 K N -0.595 119.686 120.400 -0.200 0.000 2.365 115 K HA -0.022 4.292 4.320 -0.011 0.000 0.199 115 K C -0.112 176.409 176.600 -0.133 0.000 1.045 115 K CA 1.023 57.212 56.287 -0.162 0.000 0.962 115 K CB 0.356 32.747 32.500 -0.183 0.000 0.759 115 K HN 0.116 nan 8.250 nan 0.000 0.469 116 D N 0.936 121.256 120.400 -0.134 0.000 2.362 116 D HA 0.002 4.636 4.640 -0.011 0.000 0.232 116 D C -0.521 175.720 176.300 -0.097 0.000 1.329 116 D CA -0.298 53.634 54.000 -0.114 0.000 0.944 116 D CB 1.121 41.848 40.800 -0.123 0.000 1.471 116 D HN 0.169 nan 8.370 nan 0.000 0.533 117 T N -0.778 113.730 114.554 -0.078 0.000 3.324 117 T HA 0.076 4.420 4.350 -0.011 0.000 0.250 117 T C 1.209 175.886 174.700 -0.039 0.000 1.059 117 T CA 0.400 62.475 62.100 -0.041 0.000 0.951 117 T CB -0.363 68.462 68.868 -0.072 0.000 1.030 117 T HN 0.282 nan 8.240 nan 0.000 0.576 118 T N -1.718 112.782 114.554 -0.090 0.000 3.145 118 T HA 0.393 4.737 4.350 -0.011 0.000 0.255 118 T C 0.142 174.709 174.700 -0.222 0.000 1.039 118 T CA -0.594 61.412 62.100 -0.157 0.000 0.928 118 T CB -0.090 68.691 68.868 -0.146 0.000 1.029 118 T HN 0.329 nan 8.240 nan 0.000 0.554 119 K N 0.720 121.025 120.400 -0.159 0.000 2.469 119 K HA 0.687 5.000 4.320 -0.011 0.000 0.254 119 K C -1.492 175.012 176.600 -0.161 0.000 0.939 119 K CA -0.913 55.243 56.287 -0.218 0.000 0.812 119 K CB 3.070 35.430 32.500 -0.233 0.000 1.301 119 K HN -0.007 nan 8.250 nan 0.000 0.433 120 V N 1.038 120.786 119.914 -0.276 0.000 2.864 120 V HA 0.416 4.530 4.120 -0.011 0.000 0.314 120 V C -0.645 175.058 176.094 -0.651 0.000 1.073 120 V CA -0.999 61.012 62.300 -0.481 0.000 0.956 120 V CB 1.755 33.266 31.823 -0.520 0.000 1.023 120 V HN 0.721 nan 8.190 nan 0.000 0.435 121 Q N 1.609 121.061 119.800 -0.580 0.000 2.316 121 Q HA 0.581 4.915 4.340 -0.011 0.000 0.264 121 Q C -2.001 173.771 176.000 -0.380 0.000 0.987 121 Q CA -0.533 54.967 55.803 -0.504 0.000 0.852 121 Q CB 1.596 30.230 28.738 -0.173 0.000 1.287 121 Q HN 0.613 nan 8.270 nan 0.000 0.448 122 F N 2.383 122.143 119.950 -0.316 0.000 2.425 122 F HA 0.594 5.115 4.527 -0.011 0.000 0.331 122 F C 0.467 176.098 175.800 -0.282 0.000 1.085 122 F CA -0.973 56.706 58.000 -0.535 0.000 1.028 122 F CB 1.308 39.418 39.000 -1.484 0.000 1.177 122 F HN 0.602 nan 8.300 nan 0.000 0.487 123 N N 0.483 119.284 118.700 0.168 0.000 3.227 123 N HA 0.534 5.267 4.740 -0.011 0.000 0.241 123 N C -1.965 173.752 175.510 0.344 0.000 1.480 123 N CA -0.724 52.409 53.050 0.139 0.000 0.886 123 N CB 1.639 40.119 38.487 -0.011 0.000 1.406 123 N HN 0.489 nan 8.380 nan 0.000 0.514 124 Y N -1.888 118.392 120.300 -0.033 0.000 2.656 124 Y HA 0.677 5.220 4.550 -0.011 0.000 0.334 124 Y C -1.930 173.728 175.900 -0.403 0.000 1.179 124 Y CA -1.081 56.947 58.100 -0.121 0.000 1.050 124 Y CB 0.736 39.112 38.460 -0.141 0.000 1.308 124 Y HN 0.393 nan 8.280 nan 0.000 0.456 125 Y N -0.033 120.231 120.300 -0.061 0.000 2.391 125 Y HA 0.692 5.236 4.550 -0.010 0.000 0.341 125 Y C -0.527 175.242 175.900 -0.218 0.000 0.965 125 Y CA -0.988 56.904 58.100 -0.347 0.000 1.067 125 Y CB 2.740 40.620 38.460 -0.967 0.000 1.199 125 Y HN 0.698 nan 8.280 nan 0.000 0.450 126 T N 3.520 118.055 114.554 -0.032 0.000 2.864 126 T HA 0.193 4.537 4.350 -0.011 0.000 0.299 126 T C -0.189 174.519 174.700 0.012 0.000 1.011 126 T CA -0.831 61.292 62.100 0.037 0.000 0.975 126 T CB 0.302 69.243 68.868 0.122 0.000 0.962 126 T HN 0.678 nan 8.240 nan 0.000 0.448 127 N N 2.320 121.035 118.700 0.025 0.000 2.735 127 N HA -0.263 4.470 4.740 -0.011 0.000 0.248 127 N C 0.613 176.130 175.510 0.011 0.000 1.083 127 N CA 1.307 54.385 53.050 0.046 0.000 0.703 127 N CB -1.431 37.098 38.487 0.069 0.000 1.005 127 N HN 0.765 nan 8.380 nan 0.000 0.550 128 S N -4.309 111.317 115.700 -0.125 0.000 2.596 128 S HA -0.206 4.258 4.470 -0.011 0.000 0.260 128 S C 0.220 174.683 174.600 -0.229 0.000 1.282 128 S CA 1.056 59.121 58.200 -0.226 0.000 1.357 128 S CB -1.533 61.757 63.200 0.151 0.000 1.674 128 S HN 1.246 nan 8.310 nan 0.000 0.641 129 A N 1.472 124.206 122.820 -0.144 0.000 2.310 129 A HA 0.701 5.014 4.320 -0.011 0.000 0.300 129 A C 0.940 178.368 177.584 -0.261 0.000 1.269 129 A CA 0.460 52.418 52.037 -0.132 0.000 0.909 129 A CB 0.288 19.258 19.000 -0.049 0.000 1.144 129 A HN 0.694 nan 8.150 nan 0.000 0.540 130 G N 1.035 109.593 108.800 -0.402 0.000 3.227 130 G HA2 0.423 4.377 3.960 -0.011 0.000 0.171 130 G HA3 0.423 4.377 3.960 -0.011 0.000 0.171 130 G C 0.117 174.452 174.900 -0.942 0.000 1.463 130 G CA -0.061 44.559 45.100 -0.800 0.000 1.016 130 G HN 0.867 nan 8.290 nan 0.000 0.594 131 N N -0.460 117.799 118.700 -0.734 0.000 2.780 131 N HA -0.145 4.588 4.740 -0.011 0.000 0.248 131 N C -0.100 174.972 175.510 -0.730 0.000 1.102 131 N CA 1.066 53.753 53.050 -0.606 0.000 0.697 131 N CB -1.801 36.414 38.487 -0.454 0.000 1.028 131 N HN 0.747 nan 8.380 nan 0.000 0.554 132 H N -0.871 117.933 119.070 -0.443 0.000 2.486 132 H HA 0.266 4.815 4.556 -0.011 0.000 0.284 132 H C -0.073 175.149 175.328 -0.176 0.000 1.103 132 H CA -0.473 55.362 56.048 -0.354 0.000 1.089 132 H CB 0.404 29.700 29.762 -0.777 0.000 1.603 132 H HN 0.149 nan 8.280 nan 0.000 0.557 133 E N 1.433 121.556 120.200 -0.130 0.000 2.415 133 E HA 0.066 4.409 4.350 -0.011 0.000 0.263 133 E C -0.974 175.595 176.600 -0.052 0.000 0.995 133 E CA 0.185 56.521 56.400 -0.107 0.000 0.915 133 E CB 0.423 30.029 29.700 -0.157 0.000 0.951 133 E HN 0.404 nan 8.360 nan 0.000 0.449 134 Y N 3.461 123.581 120.300 -0.301 0.000 2.421 134 Y HA 0.396 4.941 4.550 -0.008 0.000 0.339 134 Y C -1.282 174.303 175.900 -0.526 0.000 0.996 134 Y CA -1.014 56.821 58.100 -0.443 0.000 1.046 134 Y CB 0.971 38.928 38.460 -0.839 0.000 1.226 134 Y HN 0.386 nan 8.280 nan 0.000 0.445 135 I N 7.513 127.543 120.570 -0.901 0.000 2.312 135 I HA 0.154 4.317 4.170 -0.011 0.000 0.290 135 I C -0.936 174.662 176.117 -0.865 0.000 1.008 135 I CA -0.651 60.204 61.300 -0.742 0.000 1.226 135 I CB 0.811 38.524 38.000 -0.478 0.000 1.371 135 I HN 0.701 nan 8.210 nan 0.000 0.468 136 Y N 5.720 125.533 120.300 -0.811 0.000 2.323 136 Y HA 0.274 4.817 4.550 -0.010 0.000 0.331 136 Y C 0.025 175.727 175.900 -0.330 0.000 1.092 136 Y CA -0.460 57.361 58.100 -0.465 0.000 1.150 136 Y CB 1.206 39.524 38.460 -0.236 0.000 1.200 136 Y HN 0.504 nan 8.280 nan 0.000 0.472 137 D N 6.301 126.141 120.400 -0.933 0.000 2.347 137 D HA 0.215 4.848 4.640 -0.011 0.000 0.235 137 D C -0.594 175.116 176.300 -0.984 0.000 1.149 137 D CA 0.020 53.569 54.000 -0.750 0.000 0.850 137 D CB 0.378 40.889 40.800 -0.483 0.000 1.061 137 D HN 0.610 nan 8.370 nan 0.000 0.487 138 L N 3.186 123.988 121.223 -0.702 0.000 2.476 138 L HA 0.290 4.623 4.340 -0.011 0.000 0.264 138 L C 1.453 177.961 176.870 -0.604 0.000 1.224 138 L CA -0.245 54.163 54.840 -0.719 0.000 0.821 138 L CB 0.544 41.910 42.059 -1.155 0.000 1.101 138 L HN 0.242 nan 8.230 nan 0.000 0.488 139 R N 1.798 122.044 120.500 -0.422 0.000 3.782 139 R HA 0.307 4.641 4.340 -0.011 0.000 0.291 139 R C -1.346 174.982 176.300 0.046 0.000 1.539 139 R CA -0.098 55.924 56.100 -0.131 0.000 1.345 139 R CB -0.274 30.035 30.300 0.014 0.000 1.408 139 R HN 0.476 nan 8.270 nan 0.000 0.654 140 F N -3.899 116.025 119.950 -0.043 0.000 2.890 140 F HA 0.200 4.721 4.527 -0.011 0.000 0.326 140 F C -1.898 173.876 175.800 -0.044 0.000 1.143 140 F CA -1.778 56.200 58.000 -0.035 0.000 0.906 140 F CB 0.774 39.748 39.000 -0.043 0.000 1.303 140 F HN -0.243 nan 8.300 nan 0.000 0.447 141 D N 1.661 122.258 120.400 0.328 0.000 2.411 141 D HA 0.504 5.138 4.640 -0.011 0.000 0.225 141 D C 1.007 177.491 176.300 0.307 0.000 1.156 141 D CA 0.524 54.638 54.000 0.191 0.000 0.874 141 D CB 1.833 42.686 40.800 0.089 0.000 1.034 141 D HN 0.899 nan 8.370 nan 0.000 0.502 142 A N 2.949 125.931 122.820 0.270 0.000 2.024 142 A HA -0.181 4.132 4.320 -0.011 0.000 0.220 142 A C 2.049 179.631 177.584 -0.003 0.000 1.164 142 A CA 1.798 54.006 52.037 0.285 0.000 0.643 142 A CB -0.301 18.755 19.000 0.094 0.000 0.806 142 A HN 0.572 nan 8.150 nan 0.000 0.451 143 S N -0.734 114.918 115.700 -0.079 0.000 2.561 143 S HA -0.020 4.443 4.470 -0.011 0.000 0.225 143 S C 1.289 175.804 174.600 -0.141 0.000 0.977 143 S CA 1.040 59.138 58.200 -0.169 0.000 0.926 143 S CB -0.228 62.884 63.200 -0.147 0.000 0.769 143 S HN 0.673 nan 8.310 nan 0.000 0.533 144 E N 0.620 120.787 120.200 -0.054 0.000 2.400 144 E HA 0.170 4.513 4.350 -0.011 0.000 0.195 144 E C -0.283 176.270 176.600 -0.078 0.000 1.012 144 E CA 0.321 56.693 56.400 -0.048 0.000 0.875 144 E CB 0.277 29.984 29.700 0.011 0.000 0.859 144 E HN 0.627 nan 8.360 nan 0.000 0.498 145 D N -0.974 119.367 120.400 -0.098 0.000 2.615 145 D HA 0.179 4.812 4.640 -0.011 0.000 0.267 145 D C -0.968 175.170 176.300 -0.270 0.000 1.236 145 D CA -0.605 53.298 54.000 -0.163 0.000 0.839 145 D CB 0.965 41.665 40.800 -0.167 0.000 1.380 145 D HN -0.160 nan 8.370 nan 0.000 0.433 146 F N 1.284 121.093 119.950 -0.235 0.000 2.467 146 F HA 0.204 4.724 4.527 -0.011 0.000 0.362 146 F C 1.242 176.777 175.800 -0.442 0.000 1.090 146 F CA 0.297 58.157 58.000 -0.232 0.000 1.202 146 F CB 0.615 39.499 39.000 -0.193 0.000 1.113 146 F HN 0.004 nan 8.300 nan 0.000 0.541 147 H N 3.235 122.303 119.070 -0.003 0.000 2.797 147 H HA 0.554 5.103 4.556 -0.011 0.000 0.362 147 H C -0.565 174.599 175.328 -0.274 0.000 1.183 147 H CA -0.859 55.064 56.048 -0.209 0.000 1.197 147 H CB 2.339 31.892 29.762 -0.348 0.000 1.835 147 H HN 0.371 nan 8.280 nan 0.000 0.567 148 I N 2.046 122.460 120.570 -0.259 0.000 2.354 148 I HA 0.202 4.365 4.170 -0.011 0.000 0.292 148 I C -0.915 175.002 176.117 -0.333 0.000 0.989 148 I CA -0.414 60.753 61.300 -0.222 0.000 1.188 148 I CB 0.623 38.606 38.000 -0.028 0.000 1.342 148 I HN 0.276 nan 8.210 nan 0.000 0.457 149 Y N 4.435 124.828 120.300 0.155 0.000 2.524 149 Y HA 0.839 5.382 4.550 -0.012 0.000 0.344 149 Y C 0.177 176.174 175.900 0.161 0.000 1.012 149 Y CA -0.851 57.407 58.100 0.263 0.000 1.068 149 Y CB 2.095 40.807 38.460 0.421 0.000 1.249 149 Y HN 0.600 nan 8.280 nan 0.000 0.468 150 A N 2.038 125.076 122.820 0.362 0.000 2.606 150 A HA 0.860 5.173 4.320 -0.011 0.000 0.293 150 A C -1.934 175.782 177.584 0.220 0.000 1.082 150 A CA -0.748 51.413 52.037 0.206 0.000 0.685 150 A CB 1.054 20.138 19.000 0.141 0.000 1.284 150 A HN 0.669 nan 8.150 nan 0.000 0.408 151 F N -0.275 119.784 119.950 0.182 0.000 2.576 151 F HA 0.795 5.315 4.527 -0.012 0.000 0.313 151 F C -0.550 175.257 175.800 0.011 0.000 1.078 151 F CA -1.390 56.509 58.000 -0.169 0.000 0.921 151 F CB 1.691 40.246 39.000 -0.741 0.000 1.232 151 F HN 0.402 nan 8.300 nan 0.000 0.459 152 N N 2.362 121.126 118.700 0.107 0.000 2.511 152 N HA 0.157 4.890 4.740 -0.011 0.000 0.249 152 N C -2.002 173.541 175.510 0.056 0.000 0.971 152 N CA -0.454 52.664 53.050 0.114 0.000 0.938 152 N CB 0.579 39.092 38.487 0.043 0.000 1.131 152 N HN 0.793 nan 8.380 nan 0.000 0.505 153 W N 5.667 126.994 121.300 0.045 0.000 2.308 153 W HA 0.441 5.094 4.660 -0.012 0.000 0.311 153 W C -1.028 175.430 176.519 -0.103 0.000 1.088 153 W CA -0.516 56.793 57.345 -0.060 0.000 1.309 153 W CB 0.301 29.861 29.460 0.167 0.000 1.229 153 W HN 0.369 nan 8.180 nan 0.000 0.427 154 Q N 7.005 126.581 119.800 -0.372 0.000 2.378 154 Q HA 0.365 4.698 4.340 -0.011 0.000 0.276 154 Q C -1.549 173.927 176.000 -0.873 0.000 1.083 154 Q CA -2.181 53.141 55.803 -0.802 0.000 0.856 154 Q CB 1.322 29.430 28.738 -1.051 0.000 1.383 154 Q HN 0.232 nan 8.270 nan 0.000 0.458 155 P HA -0.078 nan 4.420 nan 0.000 0.220 155 P C 0.208 177.351 177.300 -0.263 0.000 1.148 155 P CA 1.370 64.004 63.100 -0.776 0.000 0.803 155 P CB 0.536 31.854 31.700 -0.637 0.000 0.782 156 N N -1.959 116.615 118.700 -0.211 0.000 2.170 156 N HA 0.106 4.839 4.740 -0.011 0.000 0.222 156 N C -0.074 175.502 175.510 0.110 0.000 1.218 156 N CA -0.036 53.019 53.050 0.008 0.000 0.889 156 N CB 0.942 39.481 38.487 0.085 0.000 1.083 156 N HN 0.329 nan 8.380 nan 0.000 0.520 157 Y N -1.870 118.315 120.300 -0.192 0.000 2.741 157 Y HA 0.595 5.139 4.550 -0.010 0.000 0.339 157 Y C -1.907 173.789 175.900 -0.340 0.000 1.226 157 Y CA -1.322 56.545 58.100 -0.388 0.000 1.072 157 Y CB 0.648 38.790 38.460 -0.529 0.000 1.331 157 Y HN -0.262 nan 8.280 nan 0.000 0.453 158 I N 2.264 122.610 120.570 -0.374 0.000 2.466 158 I HA 0.779 4.943 4.170 -0.011 0.000 0.289 158 I C -0.469 175.441 176.117 -0.345 0.000 1.026 158 I CA -1.110 59.867 61.300 -0.539 0.000 1.078 158 I CB 2.039 39.428 38.000 -1.017 0.000 1.249 158 I HN 0.884 nan 8.210 nan 0.000 0.429 159 A N 6.675 129.379 122.820 -0.194 0.000 2.312 159 A HA 0.711 5.024 4.320 -0.011 0.000 0.326 159 A C -1.265 176.234 177.584 -0.143 0.000 1.172 159 A CA -0.441 51.592 52.037 -0.006 0.000 0.821 159 A CB 0.870 19.961 19.000 0.153 0.000 1.166 159 A HN 0.732 nan 8.150 nan 0.000 0.493 160 W N 1.589 122.839 121.300 -0.084 0.000 2.689 160 W HA 0.607 5.259 4.660 -0.013 0.000 0.340 160 W C -1.552 174.900 176.519 -0.112 0.000 1.060 160 W CA -0.416 56.800 57.345 -0.215 0.000 1.218 160 W CB 2.007 30.872 29.460 -0.992 0.000 1.410 160 W HN 0.412 nan 8.180 nan 0.000 0.528 161 L N 1.852 123.195 121.223 0.200 0.000 2.401 161 L HA 0.584 4.917 4.340 -0.011 0.000 0.266 161 L C -0.357 176.657 176.870 0.239 0.000 0.991 161 L CA -0.884 54.062 54.840 0.176 0.000 0.818 161 L CB 1.816 43.965 42.059 0.150 0.000 1.321 161 L HN -0.018 nan 8.230 nan 0.000 0.413 162 V N 1.660 121.697 119.914 0.205 0.000 2.443 162 V HA 0.342 4.456 4.120 -0.011 0.000 0.293 162 V C -0.649 175.544 176.094 0.166 0.000 1.021 162 V CA -0.723 61.716 62.300 0.232 0.000 0.848 162 V CB 1.434 33.483 31.823 0.377 0.000 0.998 162 V HN 0.847 nan 8.190 nan 0.000 0.424 163 D N 4.609 125.052 120.400 0.072 0.000 2.701 163 D HA -0.211 4.422 4.640 -0.011 0.000 0.235 163 D C 1.251 177.617 176.300 0.110 0.000 1.155 163 D CA 1.655 55.707 54.000 0.086 0.000 0.649 163 D CB -0.878 39.997 40.800 0.125 0.000 1.050 163 D HN 1.395 nan 8.370 nan 0.000 0.425 164 G N -0.867 108.001 108.800 0.112 0.000 2.195 164 G HA2 -0.260 3.693 3.960 -0.011 0.000 0.224 164 G HA3 -0.260 3.693 3.960 -0.011 0.000 0.224 164 G C -0.112 174.850 174.900 0.103 0.000 0.990 164 G CA 0.013 45.176 45.100 0.105 0.000 0.639 164 G HN 0.305 nan 8.290 nan 0.000 0.514 165 E N 0.944 121.214 120.200 0.118 0.000 2.165 165 E HA 0.421 4.764 4.350 -0.011 0.000 0.266 165 E C 0.024 176.690 176.600 0.111 0.000 0.889 165 E CA -0.709 55.759 56.400 0.113 0.000 0.756 165 E CB 1.634 31.411 29.700 0.130 0.000 1.131 165 E HN 0.542 nan 8.360 nan 0.000 0.411 166 E N 1.520 121.780 120.200 0.100 0.000 2.452 166 E HA 0.047 4.390 4.350 -0.011 0.000 0.261 166 E C 0.645 177.300 176.600 0.092 0.000 0.987 166 E CA 0.181 56.640 56.400 0.098 0.000 0.926 166 E CB 0.589 30.340 29.700 0.086 0.000 0.934 166 E HN 0.363 nan 8.360 nan 0.000 0.452 167 V N 2.105 122.072 119.914 0.087 0.000 3.380 167 V HA 0.337 4.451 4.120 -0.011 0.000 0.277 167 V C -0.668 175.555 176.094 0.214 0.000 1.590 167 V CA -0.331 62.001 62.300 0.053 0.000 1.019 167 V CB 0.020 31.623 31.823 -0.367 0.000 0.828 167 V HN 0.644 nan 8.190 nan 0.000 0.427 168 Y N 0.712 121.056 120.300 0.073 0.000 2.521 168 Y HA 0.736 5.282 4.550 -0.007 0.000 0.328 168 Y C -1.000 174.991 175.900 0.151 0.000 1.151 168 Y CA -1.230 56.896 58.100 0.043 0.000 1.054 168 Y CB 1.642 40.091 38.460 -0.018 0.000 1.338 168 Y HN 0.129 nan 8.280 nan 0.000 0.453 169 R N 3.272 123.410 120.500 -0.603 0.000 2.670 169 R HA 0.919 5.253 4.340 -0.011 0.000 0.289 169 R C -1.297 174.508 176.300 -0.825 0.000 0.965 169 R CA -1.035 54.751 56.100 -0.523 0.000 0.899 169 R CB 2.062 32.159 30.300 -0.339 0.000 1.173 169 R HN 0.758 nan 8.270 nan 0.000 0.456 170 A N 1.753 124.272 122.820 -0.501 0.000 2.356 170 A HA 0.598 4.911 4.320 -0.011 0.000 0.323 170 A C -1.102 176.092 177.584 -0.649 0.000 1.119 170 A CA -0.409 51.453 52.037 -0.291 0.000 0.790 170 A CB 0.783 19.946 19.000 0.272 0.000 1.273 170 A HN 0.856 nan 8.150 nan 0.000 0.452 171 Y N -0.442 119.893 120.300 0.058 0.000 2.640 171 Y HA 0.177 4.724 4.550 -0.004 0.000 0.274 171 Y C 0.420 176.362 175.900 0.071 0.000 1.164 171 Y CA -0.128 58.002 58.100 0.050 0.000 1.189 171 Y CB 0.128 38.611 38.460 0.038 0.000 1.333 171 Y HN 0.691 nan 8.280 nan 0.000 0.494 172 D N 1.680 122.241 120.400 0.268 0.000 2.371 172 D HA 0.096 4.729 4.640 -0.011 0.000 0.256 172 D C -0.430 175.981 176.300 0.185 0.000 1.193 172 D CA 0.648 54.783 54.000 0.226 0.000 0.881 172 D CB 0.224 41.183 40.800 0.264 0.000 1.143 172 D HN 0.178 nan 8.370 nan 0.000 0.473 173 D N 3.012 123.502 120.400 0.151 0.000 2.812 173 D HA -0.164 4.469 4.640 -0.011 0.000 0.237 173 D C -0.634 175.746 176.300 0.133 0.000 1.162 173 D CA 0.129 54.215 54.000 0.143 0.000 0.740 173 D CB -0.694 40.207 40.800 0.169 0.000 1.000 173 D HN 0.249 nan 8.370 nan 0.000 0.416 174 I N 1.041 121.645 120.570 0.057 0.000 2.634 174 I HA 0.230 4.394 4.170 -0.011 0.000 0.284 174 I C -1.355 174.813 176.117 0.085 0.000 1.124 174 I CA -2.023 59.248 61.300 -0.048 0.000 1.417 174 I CB -0.100 37.878 38.000 -0.035 0.000 1.396 174 I HN 0.098 nan 8.210 nan 0.000 0.571 175 P HA 0.025 nan 4.420 nan 0.000 0.268 175 P C 0.734 178.310 177.300 0.460 0.000 1.208 175 P CA 0.126 63.294 63.100 0.113 0.000 0.777 175 P CB 0.673 32.188 31.700 -0.308 0.000 0.875 176 V N -1.054 119.053 119.914 0.322 0.000 3.473 176 V HA 0.254 4.368 4.120 -0.011 0.000 0.253 176 V C 0.143 176.208 176.094 -0.048 0.000 1.340 176 V CA 0.464 62.861 62.300 0.161 0.000 1.103 176 V CB -1.029 30.745 31.823 -0.081 0.000 0.881 176 V HN 0.351 nan 8.190 nan 0.000 0.451 177 H N 2.806 122.004 119.070 0.214 0.000 2.562 177 H HA 0.611 5.162 4.556 -0.010 0.000 0.314 177 H C -2.657 172.784 175.328 0.188 0.000 1.079 177 H CA -1.873 54.253 56.048 0.130 0.000 1.349 177 H CB 0.801 30.601 29.762 0.064 0.000 1.432 177 H HN 0.249 nan 8.280 nan 0.000 0.479 178 P HA 0.071 nan 4.420 nan 0.000 0.265 178 P C 0.200 177.529 177.300 0.048 0.000 1.187 178 P CA 0.184 63.344 63.100 0.100 0.000 0.766 178 P CB 0.808 32.520 31.700 0.020 0.000 0.820 179 G N 1.762 110.583 108.800 0.036 0.000 2.533 179 G HA2 0.479 4.432 3.960 -0.011 0.000 0.304 179 G HA3 0.479 4.432 3.960 -0.011 0.000 0.304 179 G C -1.066 173.811 174.900 -0.038 0.000 1.263 179 G CA -0.854 44.226 45.100 -0.034 0.000 0.964 179 G HN 0.264 nan 8.290 nan 0.000 0.479 180 K N 0.300 120.649 120.400 -0.085 0.000 2.295 180 K HA 0.263 4.577 4.320 -0.011 0.000 0.270 180 K C -0.059 176.513 176.600 -0.047 0.000 1.011 180 K CA -0.101 56.134 56.287 -0.088 0.000 0.953 180 K CB 1.590 34.004 32.500 -0.143 0.000 0.956 180 K HN 0.296 nan 8.250 nan 0.000 0.477 181 I N 3.552 124.109 120.570 -0.022 0.000 2.471 181 I HA 0.097 4.260 4.170 -0.011 0.000 0.286 181 I C 0.174 176.180 176.117 -0.185 0.000 1.079 181 I CA 0.406 61.627 61.300 -0.133 0.000 1.398 181 I CB 0.385 38.355 38.000 -0.049 0.000 1.403 181 I HN 0.361 nan 8.210 nan 0.000 0.530 182 M N 7.105 126.436 119.600 -0.448 0.000 2.457 182 M HA 0.498 4.972 4.480 -0.011 0.000 0.300 182 M C -1.492 174.599 176.300 -0.349 0.000 1.141 182 M CA -0.819 54.147 55.300 -0.558 0.000 0.901 182 M CB 2.603 34.401 32.600 -1.336 0.000 1.687 182 M HN 0.257 nan 8.290 nan 0.000 0.449 183 L N 3.689 124.918 121.223 0.009 0.000 2.385 183 L HA 0.616 4.950 4.340 -0.011 0.000 0.273 183 L C -0.596 176.365 176.870 0.152 0.000 0.990 183 L CA -0.363 54.560 54.840 0.137 0.000 0.821 183 L CB 1.789 43.718 42.059 -0.216 0.000 1.279 183 L HN 0.796 nan 8.230 nan 0.000 0.412 184 N N 3.044 121.975 118.700 0.385 0.000 2.591 184 N HA 0.632 5.366 4.740 -0.011 0.000 0.263 184 N C -1.592 174.192 175.510 0.457 0.000 1.308 184 N CA -0.673 52.568 53.050 0.318 0.000 0.837 184 N CB 1.675 40.268 38.487 0.177 0.000 1.548 184 N HN 0.531 nan 8.380 nan 0.000 0.493 185 I N 0.557 121.379 120.570 0.420 0.000 2.608 185 I HA 0.735 4.899 4.170 -0.011 0.000 0.295 185 I C -1.542 174.901 176.117 0.544 0.000 1.049 185 I CA -0.649 60.865 61.300 0.357 0.000 1.063 185 I CB 1.162 39.269 38.000 0.179 0.000 1.248 185 I HN 0.755 nan 8.210 nan 0.000 0.424 186 W N 6.689 128.079 121.300 0.151 0.000 3.248 186 W HA 0.504 5.157 4.660 -0.012 0.000 0.311 186 W C -3.436 172.963 176.519 -0.201 0.000 1.258 186 W CA -1.990 55.397 57.345 0.070 0.000 1.191 186 W CB 0.529 30.156 29.460 0.279 0.000 1.389 186 W HN 0.172 nan 8.180 nan 0.000 0.561 187 P HA 0.348 nan 4.420 nan 0.000 0.294 187 P C 0.271 177.573 177.300 0.004 0.000 1.294 187 P CA 0.232 63.066 63.100 -0.444 0.000 0.827 187 P CB 2.181 33.324 31.700 -0.928 0.000 0.992 188 G N 3.468 112.210 108.800 -0.097 0.000 2.507 188 G HA2 0.499 4.452 3.960 -0.011 0.000 0.271 188 G HA3 0.499 4.452 3.960 -0.011 0.000 0.271 188 G C -0.803 174.179 174.900 0.137 0.000 1.189 188 G CA -0.410 44.783 45.100 0.156 0.000 0.859 188 G HN 0.563 nan 8.290 nan 0.000 0.542 189 I N -0.035 120.637 120.570 0.170 0.000 2.730 189 I HA 0.567 4.730 4.170 -0.011 0.000 0.298 189 I C 0.920 177.116 176.117 0.132 0.000 1.089 189 I CA 0.470 61.856 61.300 0.143 0.000 1.041 189 I CB 1.432 39.517 38.000 0.142 0.000 1.235 189 I HN 1.232 nan 8.210 nan 0.000 0.423 190 G N 4.941 113.807 108.800 0.109 0.000 2.153 190 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.252 190 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.252 190 G C 0.075 175.048 174.900 0.121 0.000 0.994 190 G CA 0.451 45.611 45.100 0.100 0.000 0.698 190 G HN 1.363 nan 8.290 nan 0.000 0.521 191 V N -3.694 116.304 119.914 0.140 0.000 2.793 191 V HA 0.427 4.540 4.120 -0.011 0.000 0.361 191 V C 0.901 177.075 176.094 0.133 0.000 1.298 191 V CA 0.169 62.585 62.300 0.193 0.000 1.343 191 V CB 0.632 32.675 31.823 0.365 0.000 1.410 191 V HN -0.023 nan 8.190 nan 0.000 0.656 192 D N 2.130 122.578 120.400 0.080 0.000 2.178 192 D HA -0.058 4.575 4.640 -0.011 0.000 0.201 192 D C 2.225 178.547 176.300 0.036 0.000 0.980 192 D CA 1.882 55.903 54.000 0.036 0.000 0.842 192 D CB 0.248 41.063 40.800 0.025 0.000 0.948 192 D HN 0.774 nan 8.370 nan 0.000 0.472 193 E N 0.296 120.540 120.200 0.073 0.000 2.051 193 E HA -0.182 4.162 4.350 -0.011 0.000 0.192 193 E C 1.860 178.533 176.600 0.123 0.000 0.991 193 E CA 1.309 57.754 56.400 0.075 0.000 0.799 193 E CB -1.457 28.288 29.700 0.075 0.000 0.748 193 E HN 0.462 nan 8.360 nan 0.000 0.449 194 W N -0.172 121.104 121.300 -0.041 0.000 2.407 194 W HA 0.098 4.751 4.660 -0.011 0.000 0.305 194 W C 1.749 178.220 176.519 -0.079 0.000 1.196 194 W CA 1.508 58.819 57.345 -0.056 0.000 1.311 194 W CB -0.217 29.222 29.460 -0.035 0.000 1.135 194 W HN 0.252 nan 8.180 nan 0.000 0.514 195 L N 0.157 121.235 121.223 -0.243 0.000 2.609 195 L HA 0.393 4.726 4.340 -0.011 0.000 0.230 195 L C 1.251 177.957 176.870 -0.274 0.000 1.087 195 L CA 1.179 55.720 54.840 -0.497 0.000 0.874 195 L CB -0.547 41.163 42.059 -0.580 0.000 1.114 195 L HN 0.165 nan 8.230 nan 0.000 0.488 196 G N -0.337 108.377 108.800 -0.142 0.000 2.781 196 G HA2 0.047 4.000 3.960 -0.011 0.000 0.683 196 G HA3 0.047 4.000 3.960 -0.011 0.000 0.683 196 G C -0.133 174.725 174.900 -0.070 0.000 1.390 196 G CA -0.518 44.525 45.100 -0.095 0.000 0.850 196 G HN 0.583 nan 8.290 nan 0.000 0.557 197 A N 0.410 123.207 122.820 -0.038 0.000 2.366 197 A HA 0.608 4.921 4.320 -0.011 0.000 0.272 197 A C 0.026 177.616 177.584 0.010 0.000 1.135 197 A CA -0.099 51.935 52.037 -0.005 0.000 0.804 197 A CB 0.617 19.612 19.000 -0.008 0.000 1.064 197 A HN 1.871 nan 8.150 nan 0.000 0.499 198 Y N 2.361 122.595 120.300 -0.110 0.000 2.497 198 Y HA 0.216 4.760 4.550 -0.011 0.000 0.334 198 Y C 0.656 176.492 175.900 -0.107 0.000 1.199 198 Y CA -0.025 57.985 58.100 -0.150 0.000 1.425 198 Y CB 0.842 39.179 38.460 -0.204 0.000 1.291 198 Y HN 0.771 nan 8.280 nan 0.000 0.562 199 D N 1.741 121.740 120.400 -0.668 0.000 2.431 199 D HA 0.179 4.813 4.640 -0.011 0.000 0.213 199 D C 1.442 177.336 176.300 -0.677 0.000 1.130 199 D CA 0.384 54.094 54.000 -0.484 0.000 0.834 199 D CB -0.116 40.517 40.800 -0.279 0.000 0.985 199 D HN 0.869 nan 8.370 nan 0.000 0.504 200 G N 0.932 108.823 108.800 -1.514 0.000 2.162 200 G HA2 -0.374 3.579 3.960 -0.011 0.000 0.260 200 G HA3 -0.374 3.579 3.960 -0.011 0.000 0.260 200 G C 0.334 174.907 174.900 -0.545 0.000 0.976 200 G CA 0.263 44.767 45.100 -0.993 0.000 0.655 200 G HN 0.584 nan 8.290 nan 0.000 0.533 201 K N 1.232 121.301 120.400 -0.550 0.000 2.466 201 K HA 0.405 4.718 4.320 -0.011 0.000 0.278 201 K C 0.049 176.652 176.600 0.005 0.000 1.048 201 K CA 1.003 57.193 56.287 -0.162 0.000 1.088 201 K CB 0.135 32.577 32.500 -0.096 0.000 0.884 201 K HN 0.080 nan 8.250 nan 0.000 0.478 202 T N 5.651 120.215 114.554 0.018 0.000 2.841 202 T HA 0.384 4.728 4.350 -0.011 0.000 0.285 202 T C -1.459 173.262 174.700 0.034 0.000 0.991 202 T CA -0.885 61.252 62.100 0.062 0.000 0.966 202 T CB 0.213 69.135 68.868 0.090 0.000 0.962 202 T HN 0.861 nan 8.240 nan 0.000 0.438 203 N N 4.530 123.250 118.700 0.034 0.000 2.324 203 N HA 0.457 5.190 4.740 -0.011 0.000 0.285 203 N C -1.451 174.075 175.510 0.028 0.000 1.076 203 N CA -0.727 52.353 53.050 0.050 0.000 0.864 203 N CB 1.637 40.166 38.487 0.071 0.000 1.632 203 N HN 0.330 nan 8.380 nan 0.000 0.478 204 L N 1.103 122.340 121.223 0.023 0.000 2.360 204 L HA 0.567 4.901 4.340 -0.011 0.000 0.271 204 L C -0.011 176.852 176.870 -0.011 0.000 1.057 204 L CA -0.437 54.398 54.840 -0.008 0.000 0.803 204 L CB 1.905 43.949 42.059 -0.024 0.000 1.207 204 L HN 0.599 nan 8.230 nan 0.000 0.445 205 T N 1.154 115.688 114.554 -0.034 0.000 2.991 205 T HA 0.607 4.950 4.350 -0.011 0.000 0.303 205 T C -0.667 173.991 174.700 -0.070 0.000 1.015 205 T CA -0.552 61.530 62.100 -0.029 0.000 1.007 205 T CB 1.742 70.594 68.868 -0.026 0.000 1.034 205 T HN 0.645 nan 8.240 nan 0.000 0.446 206 A N 2.553 125.353 122.820 -0.033 0.000 2.301 206 A HA 0.801 5.115 4.320 -0.011 0.000 0.312 206 A C 0.075 177.596 177.584 -0.105 0.000 1.182 206 A CA -0.522 51.448 52.037 -0.111 0.000 0.826 206 A CB 0.667 19.684 19.000 0.029 0.000 1.134 206 A HN 0.671 nan 8.150 nan 0.000 0.501 207 S N 0.537 116.021 115.700 -0.360 0.000 2.500 207 S HA 0.705 5.168 4.470 -0.011 0.000 0.301 207 S C -1.605 172.808 174.600 -0.311 0.000 1.092 207 S CA -0.168 57.926 58.200 -0.178 0.000 1.030 207 S CB 0.733 63.889 63.200 -0.074 0.000 1.031 207 S HN 0.491 nan 8.310 nan 0.000 0.483 208 Y N 0.986 121.317 120.300 0.051 0.000 2.373 208 Y HA 0.319 4.862 4.550 -0.011 0.000 0.336 208 Y C 0.757 176.724 175.900 0.112 0.000 0.979 208 Y CA -1.107 57.029 58.100 0.060 0.000 1.080 208 Y CB 1.253 39.604 38.460 -0.181 0.000 1.190 208 Y HN 0.580 nan 8.280 nan 0.000 0.446 209 D N 2.926 123.468 120.400 0.236 0.000 2.144 209 D HA -0.015 4.618 4.640 -0.011 0.000 0.207 209 D C -0.192 176.363 176.300 0.426 0.000 0.970 209 D CA 1.446 55.502 54.000 0.093 0.000 0.853 209 D CB 0.438 41.038 40.800 -0.334 0.000 1.007 209 D HN 0.571 nan 8.370 nan 0.000 0.469 210 W N -1.042 120.483 121.300 0.375 0.000 3.066 210 W HA 0.565 5.218 4.660 -0.012 0.000 0.330 210 W C -1.755 174.931 176.519 0.279 0.000 1.253 210 W CA -0.891 56.585 57.345 0.218 0.000 1.187 210 W CB 0.433 29.905 29.460 0.020 0.000 1.434 210 W HN -0.378 nan 8.180 nan 0.000 0.572 211 V N 1.221 121.475 119.914 0.567 0.000 2.914 211 V HA 0.911 5.024 4.120 -0.011 0.000 0.314 211 V C -0.356 176.040 176.094 0.503 0.000 1.084 211 V CA -0.598 62.040 62.300 0.565 0.000 0.963 211 V CB 1.544 33.796 31.823 0.715 0.000 1.025 211 V HN 0.899 nan 8.190 nan 0.000 0.432 212 A N 2.747 125.840 122.820 0.455 0.000 2.572 212 A HA 0.856 5.169 4.320 -0.011 0.000 0.295 212 A C -2.144 175.541 177.584 0.168 0.000 1.072 212 A CA -0.484 51.685 52.037 0.221 0.000 0.691 212 A CB 1.772 20.860 19.000 0.147 0.000 1.291 212 A HN 1.058 nan 8.150 nan 0.000 0.404 213 Y N 1.063 121.267 120.300 -0.161 0.000 2.477 213 Y HA 0.654 5.198 4.550 -0.011 0.000 0.347 213 Y C -1.522 174.243 175.900 -0.226 0.000 0.981 213 Y CA -0.898 56.986 58.100 -0.360 0.000 1.033 213 Y CB 2.044 40.117 38.460 -0.645 0.000 1.245 213 Y HN 0.635 nan 8.280 nan 0.000 0.455 214 D N 7.388 127.174 120.400 -1.024 0.000 2.855 214 D HA 0.202 4.836 4.640 -0.011 0.000 0.241 214 D C -2.920 172.850 176.300 -0.882 0.000 1.277 214 D CA -1.306 52.287 54.000 -0.679 0.000 0.918 214 D CB 2.725 43.392 40.800 -0.221 0.000 1.462 214 D HN 0.321 nan 8.370 nan 0.000 0.559 215 P HA 0.137 nan 4.420 nan 0.000 0.256 215 P C 0.114 177.332 177.300 -0.138 0.000 1.688 215 P CA -0.080 62.856 63.100 -0.274 0.000 1.162 215 P CB -0.118 31.617 31.700 0.059 0.000 1.870 216 I N 0.000 120.476 120.570 -0.157 0.000 2.984 216 I HA 0.000 4.163 4.170 -0.011 0.000 0.288 216 I CA 0.000 61.250 61.300 -0.084 0.000 1.566 216 I CB 0.000 37.954 38.000 -0.076 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494