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 1g65_1_Y DATA FIRST_RESID 2 DATA SEQUENCE TTLAFRFQGG IIVAVDSRAT AGNWVASQTV KKVIEINPFL LGTMAGGAAD DATA SEQUENCE CQFWETWLGS QCRLHELREK ERISVAAASK ILSNLVYQYK GAGLSMGTMI DATA SEQUENCE CGYKEGPTIY YVDSDGTRLK GDIFCVGSGQ TFAYGVLDSN YKWDLSVEDA DATA SEQUENCE LYLGKRSILA AAHRDAYSGG SVNLYHVTED XGWIYHGNHD VGELFWKVKE DATA SEQUENCE EEGSFNNVIG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.743 174.700 0.072 0.000 1.109 2 T CA 0.000 62.154 62.100 0.090 0.000 1.349 2 T CB 0.000 68.930 68.868 0.104 0.000 0.612 3 T N 1.963 116.555 114.554 0.063 0.000 2.909 3 T HA 0.893 5.243 4.350 0.000 0.000 0.299 3 T C -0.983 173.750 174.700 0.055 0.000 1.073 3 T CA -1.017 61.122 62.100 0.064 0.000 0.999 3 T CB 2.000 70.907 68.868 0.065 0.000 1.098 3 T HN 0.685 nan 8.240 nan 0.000 0.477 4 L N -0.649 120.618 121.223 0.074 0.000 2.479 4 L HA 1.054 5.394 4.340 0.000 0.000 0.255 4 L C -1.541 175.411 176.870 0.137 0.000 1.026 4 L CA -1.392 53.504 54.840 0.094 0.000 0.842 4 L CB 1.051 43.157 42.059 0.077 0.000 1.444 4 L HN 1.351 nan 8.230 nan 0.000 0.409 5 A N 1.931 124.865 122.820 0.190 0.000 2.540 5 A HA 0.825 5.145 4.320 0.000 0.000 0.297 5 A C -1.517 176.219 177.584 0.252 0.000 1.056 5 A CA -0.345 51.778 52.037 0.144 0.000 0.700 5 A CB 1.218 20.310 19.000 0.154 0.000 1.280 5 A HN 1.226 nan 8.150 nan 0.000 0.398 6 F N -0.351 119.678 119.950 0.131 0.000 2.613 6 F HA 0.880 5.407 4.527 0.000 0.000 0.310 6 F C -0.582 175.351 175.800 0.222 0.000 1.085 6 F CA -0.979 57.076 58.000 0.091 0.000 0.945 6 F CB 1.446 40.425 39.000 -0.035 0.000 1.298 6 F HN 0.652 nan 8.300 nan 0.000 0.455 7 R N 1.920 122.682 120.500 0.438 0.000 2.598 7 R HA 0.822 5.162 4.340 0.000 0.000 0.279 7 R C -1.435 175.114 176.300 0.414 0.000 0.984 7 R CA -0.564 55.754 56.100 0.363 0.000 0.999 7 R CB 1.504 31.976 30.300 0.287 0.000 1.114 7 R HN 0.853 nan 8.270 nan 0.000 0.493 8 F N -1.097 118.691 119.950 -0.269 0.000 2.926 8 F HA 0.167 4.694 4.527 0.000 0.000 0.321 8 F C 0.772 176.051 175.800 -0.869 0.000 1.168 8 F CA -1.080 56.393 58.000 -0.877 0.000 0.890 8 F CB 0.805 39.621 39.000 -0.308 0.000 1.357 8 F HN 0.390 nan 8.300 nan 0.000 0.468 9 Q N 1.403 120.598 119.800 -1.009 0.000 2.065 9 Q HA -0.161 4.179 4.340 0.000 0.000 0.213 9 Q C 1.560 177.315 176.000 -0.408 0.000 1.012 9 Q CA 2.883 58.472 55.803 -0.357 0.000 0.876 9 Q CB -1.101 27.614 28.738 -0.038 0.000 0.954 9 Q HN 1.093 nan 8.270 nan 0.000 0.413 10 G N -0.823 107.547 108.800 -0.717 0.000 3.124 10 G HA2 0.380 4.340 3.960 0.000 0.000 0.212 10 G HA3 0.380 4.340 3.960 0.000 0.000 0.212 10 G C 0.580 175.115 174.900 -0.608 0.000 1.181 10 G CA 0.677 45.487 45.100 -0.482 0.000 0.803 10 G HN 0.826 nan 8.290 nan 0.000 0.529 11 G N -0.429 107.731 108.800 -1.067 0.000 2.254 11 G HA2 -0.016 3.944 3.960 0.000 0.000 0.193 11 G HA3 -0.016 3.944 3.960 0.000 0.000 0.193 11 G C -0.947 173.745 174.900 -0.348 0.000 1.233 11 G CA -0.422 44.394 45.100 -0.474 0.000 1.290 11 G HN 0.435 nan 8.290 nan 0.000 0.517 12 I N 0.936 121.572 120.570 0.109 0.000 2.769 12 I HA 0.590 4.760 4.170 0.000 0.000 0.298 12 I C -0.848 175.435 176.117 0.276 0.000 1.128 12 I CA -1.036 60.396 61.300 0.221 0.000 1.031 12 I CB 2.180 40.282 38.000 0.171 0.000 1.235 12 I HN 0.334 nan 8.210 nan 0.000 0.423 13 I N 5.038 125.532 120.570 -0.126 0.000 2.509 13 I HA 0.519 4.689 4.170 0.000 0.000 0.293 13 I C -0.490 175.504 176.117 -0.206 0.000 1.020 13 I CA -0.873 60.258 61.300 -0.282 0.000 1.088 13 I CB 1.939 39.383 38.000 -0.927 0.000 1.267 13 I HN 0.118 nan 8.210 nan 0.000 0.430 14 V N 4.612 124.541 119.914 0.026 0.000 2.482 14 V HA 0.812 4.932 4.120 0.000 0.000 0.295 14 V C -0.185 176.007 176.094 0.162 0.000 1.026 14 V CA -0.566 61.783 62.300 0.083 0.000 0.856 14 V CB 1.723 33.597 31.823 0.086 0.000 1.001 14 V HN 0.897 nan 8.190 nan 0.000 0.424 15 A N 4.678 127.574 122.820 0.127 0.000 2.393 15 A HA 1.002 5.322 4.320 0.000 0.000 0.306 15 A C -0.798 176.858 177.584 0.121 0.000 1.050 15 A CA -0.553 51.570 52.037 0.144 0.000 0.724 15 A CB 2.124 21.191 19.000 0.111 0.000 1.248 15 A HN 1.610 nan 8.150 nan 0.000 0.424 16 V N -0.126 119.865 119.914 0.129 0.000 3.159 16 V HA 0.809 4.929 4.120 0.000 0.000 0.308 16 V C -0.642 175.510 176.094 0.096 0.000 1.190 16 V CA -0.670 61.690 62.300 0.099 0.000 1.037 16 V CB 1.929 33.804 31.823 0.087 0.000 1.060 16 V HN 1.013 nan 8.190 nan 0.000 0.437 17 D N 1.150 121.596 120.400 0.076 0.000 2.539 17 D HA 0.456 5.096 4.640 0.000 0.000 0.276 17 D C 0.291 176.626 176.300 0.059 0.000 1.206 17 D CA 0.124 54.164 54.000 0.066 0.000 1.081 17 D CB 1.893 42.725 40.800 0.055 0.000 1.142 17 D HN 1.217 nan 8.370 nan 0.000 0.595 18 S N -1.491 114.235 115.700 0.043 0.000 2.901 18 S HA 0.191 4.661 4.470 0.000 0.000 0.248 18 S C 0.059 174.666 174.600 0.011 0.000 1.021 18 S CA -0.881 57.338 58.200 0.033 0.000 1.090 18 S CB 0.018 63.241 63.200 0.039 0.000 1.039 18 S HN 0.555 nan 8.310 nan 0.000 0.514 19 R N 1.126 121.631 120.500 0.009 0.000 2.474 19 R HA 0.790 5.130 4.340 0.000 0.000 0.295 19 R C -0.910 175.382 176.300 -0.013 0.000 0.980 19 R CA -0.268 55.825 56.100 -0.012 0.000 0.934 19 R CB 1.325 31.621 30.300 -0.007 0.000 1.101 19 R HN 0.395 nan 8.270 nan 0.000 0.469 20 A N 2.585 125.381 122.820 -0.041 0.000 2.330 20 A HA 0.486 4.806 4.320 0.000 0.000 0.313 20 A C -0.728 176.813 177.584 -0.072 0.000 1.124 20 A CA -0.650 51.363 52.037 -0.039 0.000 0.774 20 A CB 1.498 20.481 19.000 -0.028 0.000 1.198 20 A HN 0.821 nan 8.150 nan 0.000 0.465 21 T N -0.960 113.560 114.554 -0.057 0.000 2.908 21 T HA 0.760 5.110 4.350 0.000 0.000 0.290 21 T C -0.317 174.376 174.700 -0.011 0.000 1.034 21 T CA -0.130 61.931 62.100 -0.065 0.000 1.010 21 T CB 1.906 70.730 68.868 -0.075 0.000 1.068 21 T HN 1.641 nan 8.240 nan 0.000 0.481 22 A N 1.722 124.597 122.820 0.091 0.000 2.802 22 A HA 0.805 5.125 4.320 0.000 0.000 0.344 22 A C 1.185 178.851 177.584 0.136 0.000 1.215 22 A CA 0.080 52.210 52.037 0.154 0.000 0.821 22 A CB -0.797 18.409 19.000 0.344 0.000 1.099 22 A HN 2.179 nan 8.150 nan 0.000 0.479 23 G N 2.021 110.827 108.800 0.009 0.000 2.536 23 G HA2 -0.325 3.635 3.960 0.000 0.000 0.277 23 G HA3 -0.325 3.635 3.960 0.000 0.000 0.277 23 G C 0.737 175.670 174.900 0.055 0.000 1.155 23 G CA 0.434 45.535 45.100 0.002 0.000 0.960 23 G HN 0.591 nan 8.290 nan 0.000 0.544 24 N N 0.561 119.367 118.700 0.178 0.000 2.353 24 N HA 0.070 4.810 4.740 0.000 0.000 0.185 24 N C 0.521 176.182 175.510 0.251 0.000 1.098 24 N CA 0.364 53.569 53.050 0.259 0.000 0.872 24 N CB 0.139 38.757 38.487 0.218 0.000 0.970 24 N HN 0.578 nan 8.380 nan 0.000 0.467 25 W N 2.213 123.544 121.300 0.051 0.000 2.304 25 W HA 0.215 4.875 4.660 0.000 0.000 0.313 25 W C -0.914 175.627 176.519 0.037 0.000 1.323 25 W CA -0.320 57.046 57.345 0.034 0.000 1.223 25 W CB 0.707 30.176 29.460 0.015 0.000 1.237 25 W HN -0.387 nan 8.180 nan 0.000 0.535 26 V N 8.903 128.384 119.914 -0.722 0.000 2.356 26 V HA 0.036 4.156 4.120 0.000 0.000 0.258 26 V C 1.254 176.628 176.094 -1.201 0.000 1.065 26 V CA 0.625 62.509 62.300 -0.694 0.000 0.935 26 V CB 0.181 31.728 31.823 -0.460 0.000 1.061 26 V HN 0.802 nan 8.190 nan 0.000 0.484 27 A N 4.193 126.564 122.820 -0.750 0.000 1.968 27 A HA 0.167 4.487 4.320 0.000 0.000 0.217 27 A C 1.147 178.599 177.584 -0.220 0.000 1.169 27 A CA 1.360 53.155 52.037 -0.404 0.000 0.638 27 A CB 0.107 19.091 19.000 -0.026 0.000 0.812 27 A HN 0.830 nan 8.150 nan 0.000 0.446 28 S N -2.945 112.633 115.700 -0.203 0.000 2.611 28 S HA 0.420 4.890 4.470 0.000 0.000 0.270 28 S C -1.178 173.362 174.600 -0.101 0.000 1.131 28 S CA -0.470 57.659 58.200 -0.117 0.000 0.826 28 S CB 0.681 63.852 63.200 -0.048 0.000 1.095 28 S HN 0.256 nan 8.310 nan 0.000 0.461 29 Q N 1.056 120.815 119.800 -0.068 0.000 2.086 29 Q HA 0.173 4.513 4.340 0.000 0.000 0.220 29 Q C -0.068 175.920 176.000 -0.019 0.000 0.792 29 Q CA 0.280 56.055 55.803 -0.047 0.000 1.062 29 Q CB 1.295 30.001 28.738 -0.054 0.000 1.198 29 Q HN 0.803 nan 8.270 nan 0.000 0.466 30 T N -2.797 111.749 114.554 -0.014 0.000 3.415 30 T HA 0.371 4.721 4.350 0.000 0.000 0.282 30 T C 0.011 174.714 174.700 0.006 0.000 1.007 30 T CA -0.231 61.870 62.100 0.001 0.000 0.958 30 T CB 0.118 68.987 68.868 0.001 0.000 1.171 30 T HN -0.176 nan 8.240 nan 0.000 0.500 31 V N 1.840 121.758 119.914 0.006 0.000 2.439 31 V HA 0.454 4.574 4.120 0.000 0.000 0.282 31 V C -0.014 176.090 176.094 0.017 0.000 1.039 31 V CA -0.868 61.437 62.300 0.008 0.000 0.913 31 V CB 1.237 33.063 31.823 0.004 0.000 0.983 31 V HN 0.361 nan 8.190 nan 0.000 0.460 32 K N 3.908 124.315 120.400 0.010 0.000 2.316 32 K HA 0.319 4.639 4.320 0.000 0.000 0.289 32 K C 0.647 177.246 176.600 -0.001 0.000 1.070 32 K CA 0.088 56.382 56.287 0.012 0.000 0.928 32 K CB 0.621 33.114 32.500 -0.012 0.000 1.039 32 K HN 0.473 nan 8.250 nan 0.000 0.480 33 K N 1.061 121.467 120.400 0.010 0.000 2.358 33 K HA 0.139 4.459 4.320 0.000 0.000 0.197 33 K C -0.357 176.217 176.600 -0.044 0.000 1.025 33 K CA 0.028 56.313 56.287 -0.004 0.000 1.104 33 K CB 0.694 33.206 32.500 0.019 0.000 0.855 33 K HN 0.189 nan 8.250 nan 0.000 0.531 34 V N 2.441 122.302 119.914 -0.089 0.000 2.417 34 V HA 0.354 4.474 4.120 0.000 0.000 0.291 34 V C -0.287 175.656 176.094 -0.252 0.000 1.024 34 V CA -0.734 61.429 62.300 -0.229 0.000 0.861 34 V CB 1.723 33.270 31.823 -0.459 0.000 0.985 34 V HN 0.098 nan 8.190 nan 0.000 0.436 35 I N 3.955 124.389 120.570 -0.228 0.000 2.354 35 I HA 0.378 4.548 4.170 0.000 0.000 0.292 35 I C 0.040 176.005 176.117 -0.254 0.000 0.989 35 I CA -0.530 60.657 61.300 -0.188 0.000 1.188 35 I CB 1.846 39.789 38.000 -0.095 0.000 1.342 35 I HN 0.645 nan 8.210 nan 0.000 0.457 36 E N 6.317 126.350 120.200 -0.278 0.000 1.996 36 E HA 0.212 4.562 4.350 0.000 0.000 0.280 36 E C 0.688 177.269 176.600 -0.031 0.000 1.092 36 E CA -0.093 56.136 56.400 -0.285 0.000 0.862 36 E CB 1.048 30.548 29.700 -0.334 0.000 1.066 36 E HN 0.544 nan 8.360 nan 0.000 0.396 37 I N 2.175 122.753 120.570 0.013 0.000 2.193 37 I HA -0.175 3.995 4.170 0.000 0.000 0.240 37 I C 0.758 176.950 176.117 0.125 0.000 1.084 37 I CA 0.840 62.174 61.300 0.057 0.000 1.365 37 I CB -0.230 37.795 38.000 0.043 0.000 1.064 37 I HN 0.528 nan 8.210 nan 0.000 0.410 38 N N -1.375 117.455 118.700 0.218 0.000 2.732 38 N HA 0.248 4.988 4.740 0.000 0.000 0.259 38 N C -2.566 173.154 175.510 0.350 0.000 1.402 38 N CA -1.738 51.459 53.050 0.244 0.000 0.829 38 N CB 0.807 39.422 38.487 0.212 0.000 1.495 38 N HN -0.355 nan 8.380 nan 0.000 0.511 39 P HA 0.006 nan 4.420 nan 0.000 0.227 39 P C -0.593 176.344 177.300 -0.606 0.000 1.145 39 P CA 1.334 64.231 63.100 -0.338 0.000 0.769 39 P CB -0.176 31.254 31.700 -0.450 0.000 0.769 40 F N -2.978 117.078 119.950 0.177 0.000 2.880 40 F HA 0.304 4.831 4.527 0.000 0.000 0.328 40 F C 0.469 176.421 175.800 0.253 0.000 1.146 40 F CA -0.226 57.905 58.000 0.218 0.000 1.135 40 F CB 0.786 39.881 39.000 0.157 0.000 1.151 40 F HN -0.252 nan 8.300 nan 0.000 0.523 41 L N 2.236 123.706 121.223 0.411 0.000 2.476 41 L HA 0.570 4.910 4.340 0.000 0.000 0.269 41 L C -1.262 175.683 176.870 0.125 0.000 0.965 41 L CA -0.496 54.489 54.840 0.242 0.000 0.845 41 L CB 2.566 44.729 42.059 0.173 0.000 1.259 41 L HN 0.007 nan 8.230 nan 0.000 0.403 42 L N 2.758 124.001 121.223 0.032 0.000 2.362 42 L HA 0.775 5.115 4.340 0.000 0.000 0.271 42 L C 0.173 176.995 176.870 -0.080 0.000 1.002 42 L CA -0.656 54.102 54.840 -0.137 0.000 0.818 42 L CB 2.207 44.112 42.059 -0.257 0.000 1.298 42 L HN 0.633 nan 8.230 nan 0.000 0.420 43 G N 0.140 108.870 108.800 -0.116 0.000 2.609 43 G HA2 0.596 4.556 3.960 0.000 0.000 0.308 43 G HA3 0.596 4.556 3.960 0.000 0.000 0.308 43 G C -0.571 174.277 174.900 -0.087 0.000 1.369 43 G CA -0.334 44.729 45.100 -0.062 0.000 0.958 43 G HN 0.508 nan 8.290 nan 0.000 0.499 44 T N 0.060 114.582 114.554 -0.053 0.000 2.929 44 T HA 0.744 5.094 4.350 0.000 0.000 0.284 44 T C 0.284 174.973 174.700 -0.018 0.000 1.014 44 T CA -0.763 61.311 62.100 -0.043 0.000 1.051 44 T CB 1.601 70.463 68.868 -0.010 0.000 1.028 44 T HN 0.459 nan 8.240 nan 0.000 0.485 45 M N 1.380 120.975 119.600 -0.009 0.000 2.528 45 M HA 0.803 5.283 4.480 0.000 0.000 0.321 45 M C -0.791 175.521 176.300 0.018 0.000 1.153 45 M CA -1.181 54.123 55.300 0.006 0.000 0.951 45 M CB 2.371 34.976 32.600 0.010 0.000 1.705 45 M HN 0.925 nan 8.290 nan 0.000 0.451 46 A N 1.337 124.169 122.820 0.020 0.000 2.532 46 A HA 0.874 5.194 4.320 0.000 0.000 0.296 46 A C -0.288 177.310 177.584 0.023 0.000 1.058 46 A CA 0.165 52.220 52.037 0.030 0.000 0.729 46 A CB 1.187 20.216 19.000 0.049 0.000 1.285 46 A HN 1.455 nan 8.150 nan 0.000 0.396 47 G N 0.493 109.304 108.800 0.019 0.000 2.250 47 G HA2 0.485 4.445 3.960 0.000 0.000 0.196 47 G HA3 0.485 4.445 3.960 0.000 0.000 0.196 47 G C 0.506 175.408 174.900 0.004 0.000 1.308 47 G CA 0.070 45.176 45.100 0.010 0.000 1.207 47 G HN 2.152 nan 8.290 nan 0.000 0.505 48 G N 0.427 109.229 108.800 0.003 0.000 2.365 48 G HA2 0.594 4.554 3.960 0.000 0.000 0.249 48 G HA3 0.594 4.554 3.960 0.000 0.000 0.249 48 G C 1.279 176.185 174.900 0.010 0.000 1.288 48 G CA 1.264 46.363 45.100 -0.000 0.000 0.887 48 G HN 1.875 nan 8.290 nan 0.000 0.524 49 A N 3.175 125.998 122.820 0.005 0.000 1.851 49 A HA 0.079 4.399 4.320 0.000 0.000 0.216 49 A C 2.815 180.410 177.584 0.019 0.000 1.195 49 A CA 2.618 54.662 52.037 0.011 0.000 0.622 49 A CB -0.917 18.087 19.000 0.007 0.000 0.831 49 A HN 1.323 nan 8.150 nan 0.000 0.444 50 A N 0.024 122.847 122.820 0.005 0.000 1.865 50 A HA -0.222 4.098 4.320 0.000 0.000 0.217 50 A C 1.770 179.369 177.584 0.025 0.000 1.191 50 A CA 2.120 54.154 52.037 -0.004 0.000 0.623 50 A CB -0.922 18.044 19.000 -0.057 0.000 0.826 50 A HN 0.472 nan 8.150 nan 0.000 0.444 51 D N -0.411 120.006 120.400 0.030 0.000 2.133 51 D HA -0.175 4.465 4.640 0.000 0.000 0.192 51 D C 2.027 178.464 176.300 0.229 0.000 1.001 51 D CA 1.654 55.737 54.000 0.139 0.000 0.844 51 D CB -0.756 40.104 40.800 0.100 0.000 0.944 51 D HN 0.471 nan 8.370 nan 0.000 0.447 52 C N 0.280 119.659 119.300 0.132 0.000 2.473 52 C HA -0.076 4.384 4.460 0.000 0.000 0.279 52 C C 2.717 177.778 174.990 0.119 0.000 1.250 52 C CA 0.299 59.392 59.018 0.124 0.000 1.713 52 C CB -0.929 26.848 27.740 0.063 0.000 2.066 52 C HN 0.407 nan 8.230 nan 0.000 0.474 53 Q N -0.452 119.394 119.800 0.076 0.000 2.062 53 Q HA -0.276 4.064 4.340 0.000 0.000 0.209 53 Q C 2.013 178.039 176.000 0.044 0.000 0.996 53 Q CA 2.203 58.035 55.803 0.048 0.000 0.859 53 Q CB -0.465 28.294 28.738 0.035 0.000 0.920 53 Q HN 0.764 nan 8.270 nan 0.000 0.415 54 F N -0.318 119.552 119.950 -0.133 0.000 2.026 54 F HA -0.239 4.288 4.527 0.000 0.000 0.296 54 F C 1.677 177.308 175.800 -0.283 0.000 1.133 54 F CA 1.756 59.573 58.000 -0.306 0.000 1.188 54 F CB -0.481 38.181 39.000 -0.564 0.000 0.968 54 F HN 0.105 nan 8.300 nan 0.000 0.476 55 W N 0.740 122.165 121.300 0.208 0.000 2.525 55 W HA -0.059 4.601 4.660 0.000 0.000 0.259 55 W C 2.221 178.831 176.519 0.152 0.000 1.253 55 W CA 0.845 58.250 57.345 0.101 0.000 1.262 55 W CB -0.298 29.184 29.460 0.037 0.000 1.122 55 W HN 0.138 nan 8.180 nan 0.000 0.607 56 E N -0.782 119.574 120.200 0.259 0.000 2.190 56 E HA -0.075 4.275 4.350 0.000 0.000 0.191 56 E C 1.951 178.612 176.600 0.101 0.000 0.978 56 E CA 1.161 57.667 56.400 0.177 0.000 0.839 56 E CB -0.193 29.564 29.700 0.096 0.000 0.787 56 E HN 0.126 nan 8.360 nan 0.000 0.473 57 T N 0.716 115.286 114.554 0.026 0.000 2.746 57 T HA -0.180 4.170 4.350 0.000 0.000 0.267 57 T C 1.253 175.953 174.700 0.001 0.000 1.039 57 T CA 1.180 63.261 62.100 -0.033 0.000 1.142 57 T CB -0.337 68.467 68.868 -0.108 0.000 0.866 57 T HN 0.380 nan 8.240 nan 0.000 0.444 58 W N 1.654 122.816 121.300 -0.230 0.000 2.335 58 W HA -0.138 4.522 4.660 0.000 0.000 0.311 58 W C 1.921 178.427 176.519 -0.021 0.000 1.213 58 W CA 0.750 57.994 57.345 -0.168 0.000 1.274 58 W CB -0.741 28.616 29.460 -0.173 0.000 1.148 58 W HN 0.151 nan 8.180 nan 0.000 0.498 59 L N 1.651 123.051 121.223 0.294 0.000 2.021 59 L HA -0.111 4.229 4.340 0.000 0.000 0.215 59 L C 2.530 179.331 176.870 -0.115 0.000 1.074 59 L CA 2.813 57.680 54.840 0.044 0.000 0.760 59 L CB -1.501 40.654 42.059 0.161 0.000 0.889 59 L HN 0.168 nan 8.230 nan 0.000 0.433 60 G N -1.892 106.879 108.800 -0.048 0.000 2.469 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 60 G C 1.601 176.435 174.900 -0.110 0.000 1.150 60 G CA 1.047 46.111 45.100 -0.060 0.000 0.763 60 G HN 0.500 nan 8.290 nan 0.000 0.561 61 S N 0.355 115.951 115.700 -0.172 0.000 2.343 61 S HA -0.111 4.359 4.470 0.000 0.000 0.219 61 S C 2.447 176.894 174.600 -0.254 0.000 1.033 61 S CA 1.281 59.361 58.200 -0.201 0.000 1.014 61 S CB -0.277 62.781 63.200 -0.237 0.000 0.915 61 S HN 0.370 nan 8.310 nan 0.000 0.435 62 Q N 0.365 119.898 119.800 -0.445 0.000 2.248 62 Q HA -0.117 4.223 4.340 0.000 0.000 0.208 62 Q C 2.463 178.340 176.000 -0.204 0.000 0.984 62 Q CA 0.929 56.490 55.803 -0.404 0.000 0.875 62 Q CB -1.036 27.303 28.738 -0.664 0.000 0.910 62 Q HN 0.563 nan 8.270 nan 0.000 0.433 63 C N 0.222 119.422 119.300 -0.167 0.000 2.453 63 C HA -0.080 4.380 4.460 0.000 0.000 0.277 63 C C 2.824 177.806 174.990 -0.014 0.000 1.262 63 C CA 0.674 59.641 59.018 -0.085 0.000 1.718 63 C CB -0.743 26.959 27.740 -0.065 0.000 2.031 63 C HN 0.476 nan 8.230 nan 0.000 0.480 64 R N 0.921 121.401 120.500 -0.033 0.000 2.083 64 R HA -0.094 4.246 4.340 0.000 0.000 0.237 64 R C 1.847 178.144 176.300 -0.004 0.000 1.137 64 R CA 1.681 57.776 56.100 -0.010 0.000 0.951 64 R CB -1.093 29.191 30.300 -0.027 0.000 0.851 64 R HN 0.315 nan 8.270 nan 0.000 0.434 65 L N 0.143 121.348 121.223 -0.030 0.000 2.013 65 L HA -0.183 4.157 4.340 0.000 0.000 0.212 65 L C 2.282 179.155 176.870 0.004 0.000 1.073 65 L CA 2.438 57.261 54.840 -0.027 0.000 0.753 65 L CB -1.141 40.885 42.059 -0.055 0.000 0.890 65 L HN 0.452 nan 8.230 nan 0.000 0.432 66 H N -0.685 118.341 119.070 -0.073 0.000 2.352 66 H HA -0.170 4.386 4.556 0.000 0.000 0.299 66 H C 2.156 177.456 175.328 -0.045 0.000 1.097 66 H CA 2.115 58.127 56.048 -0.059 0.000 1.311 66 H CB 0.203 29.926 29.762 -0.065 0.000 1.377 66 H HN 0.457 nan 8.280 nan 0.000 0.504 67 E N 0.082 120.327 120.200 0.075 0.000 2.023 67 E HA -0.185 4.165 4.350 0.000 0.000 0.196 67 E C 2.410 178.983 176.600 -0.045 0.000 1.003 67 E CA 1.402 57.814 56.400 0.020 0.000 0.809 67 E CB -0.113 29.608 29.700 0.036 0.000 0.755 67 E HN 0.479 nan 8.360 nan 0.000 0.449 68 L N 0.297 121.498 121.223 -0.036 0.000 2.012 68 L HA -0.237 4.103 4.340 0.000 0.000 0.210 68 L C 2.689 179.516 176.870 -0.072 0.000 1.073 68 L CA 1.320 56.134 54.840 -0.044 0.000 0.748 68 L CB -0.330 41.709 42.059 -0.033 0.000 0.891 68 L HN 0.024 nan 8.230 nan 0.000 0.431 69 R N -0.373 120.065 120.500 -0.103 0.000 2.075 69 R HA -0.095 4.245 4.340 0.000 0.000 0.232 69 R C 1.896 178.095 176.300 -0.168 0.000 1.126 69 R CA 1.113 57.136 56.100 -0.128 0.000 0.963 69 R CB 0.074 30.293 30.300 -0.135 0.000 0.858 69 R HN 0.281 nan 8.270 nan 0.000 0.435 70 E N -0.578 119.465 120.200 -0.262 0.000 2.498 70 E HA 0.077 4.427 4.350 0.000 0.000 0.203 70 E C 0.263 176.775 176.600 -0.147 0.000 1.013 70 E CA 0.036 56.290 56.400 -0.244 0.000 0.927 70 E CB 0.885 30.332 29.700 -0.420 0.000 1.012 70 E HN 0.031 nan 8.360 nan 0.000 0.482 71 K N 0.252 120.585 120.400 -0.112 0.000 3.606 71 K HA -0.222 4.098 4.320 0.000 0.000 0.279 71 K C 0.327 176.900 176.600 -0.045 0.000 1.137 71 K CA 1.614 57.864 56.287 -0.063 0.000 1.058 71 K CB -0.976 31.493 32.500 -0.052 0.000 1.343 71 K HN 0.208 nan 8.250 nan 0.000 0.462 72 E N 0.566 120.737 120.200 -0.049 0.000 2.242 72 E HA 0.333 4.683 4.350 0.000 0.000 0.275 72 E C -0.558 176.072 176.600 0.050 0.000 1.002 72 E CA -0.812 55.582 56.400 -0.010 0.000 0.841 72 E CB 0.951 30.651 29.700 0.000 0.000 1.109 72 E HN 0.134 nan 8.360 nan 0.000 0.394 73 R N 2.764 123.273 120.500 0.016 0.000 2.490 73 R HA 0.208 4.548 4.340 0.000 0.000 0.280 73 R C 0.109 176.436 176.300 0.045 0.000 1.077 73 R CA -0.265 55.849 56.100 0.024 0.000 1.065 73 R CB 0.536 30.788 30.300 -0.080 0.000 1.003 73 R HN 0.561 nan 8.270 nan 0.000 0.470 74 I N 3.076 123.661 120.570 0.025 0.000 2.710 74 I HA -0.063 4.107 4.170 0.000 0.000 0.286 74 I C 0.304 176.339 176.117 -0.137 0.000 1.181 74 I CA 0.435 61.617 61.300 -0.197 0.000 1.430 74 I CB 0.743 38.526 38.000 -0.361 0.000 1.367 74 I HN 0.778 nan 8.210 nan 0.000 0.577 75 S N 5.489 121.095 115.700 -0.157 0.000 2.600 75 S HA 0.149 4.619 4.470 0.000 0.000 0.265 75 S C 1.032 175.576 174.600 -0.094 0.000 1.325 75 S CA -0.658 57.483 58.200 -0.099 0.000 1.002 75 S CB 1.569 64.721 63.200 -0.081 0.000 0.921 75 S HN 0.524 nan 8.310 nan 0.000 0.554 76 V N 1.460 121.355 119.914 -0.032 0.000 2.548 76 V HA -0.044 4.076 4.120 0.000 0.000 0.249 76 V C 2.902 178.909 176.094 -0.144 0.000 1.055 76 V CA 1.779 64.077 62.300 -0.005 0.000 1.065 76 V CB -1.943 29.958 31.823 0.130 0.000 0.681 76 V HN 0.998 nan 8.190 nan 0.000 0.462 77 A N 0.628 123.367 122.820 -0.135 0.000 1.858 77 A HA -0.133 4.187 4.320 0.000 0.000 0.216 77 A C 2.454 179.819 177.584 -0.365 0.000 1.190 77 A CA 2.321 54.135 52.037 -0.372 0.000 0.617 77 A CB -0.925 18.031 19.000 -0.074 0.000 0.827 77 A HN 0.558 nan 8.150 nan 0.000 0.443 78 A N -0.296 122.390 122.820 -0.223 0.000 1.873 78 A HA 0.184 4.504 4.320 0.000 0.000 0.215 78 A C 2.540 179.992 177.584 -0.220 0.000 1.186 78 A CA 2.171 54.081 52.037 -0.211 0.000 0.616 78 A CB -1.138 17.726 19.000 -0.226 0.000 0.823 78 A HN 1.119 nan 8.150 nan 0.000 0.442 79 A N 0.523 123.215 122.820 -0.214 0.000 1.892 79 A HA -0.184 4.136 4.320 0.000 0.000 0.218 79 A C 2.576 180.070 177.584 -0.149 0.000 1.188 79 A CA 2.861 54.799 52.037 -0.165 0.000 0.631 79 A CB -1.183 17.748 19.000 -0.115 0.000 0.822 79 A HN 1.068 nan 8.150 nan 0.000 0.447 80 S N -0.293 115.272 115.700 -0.226 0.000 2.356 80 S HA -0.210 4.260 4.470 0.000 0.000 0.223 80 S C 1.917 176.395 174.600 -0.203 0.000 1.032 80 S CA 1.683 59.736 58.200 -0.245 0.000 1.005 80 S CB -0.425 62.486 63.200 -0.482 0.000 0.867 80 S HN 0.561 nan 8.310 nan 0.000 0.449 81 K N 0.711 120.965 120.400 -0.244 0.000 2.280 81 K HA 0.112 4.432 4.320 0.000 0.000 0.202 81 K C 1.878 178.440 176.600 -0.064 0.000 1.047 81 K CA 1.035 57.232 56.287 -0.150 0.000 0.942 81 K CB -0.312 32.098 32.500 -0.149 0.000 0.739 81 K HN 0.513 nan 8.250 nan 0.000 0.457 82 I N 0.229 120.770 120.570 -0.048 0.000 2.133 82 I HA -0.277 3.893 4.170 0.000 0.000 0.238 82 I C 2.100 178.298 176.117 0.136 0.000 1.074 82 I CA 0.567 61.891 61.300 0.040 0.000 1.342 82 I CB -0.249 37.746 38.000 -0.008 0.000 1.053 82 I HN 0.173 nan 8.210 nan 0.000 0.404 83 L N 0.580 121.874 121.223 0.118 0.000 1.990 83 L HA -0.273 4.067 4.340 0.000 0.000 0.213 83 L C 2.750 179.638 176.870 0.030 0.000 1.072 83 L CA 2.235 57.153 54.840 0.131 0.000 0.755 83 L CB -0.899 41.205 42.059 0.075 0.000 0.889 83 L HN 0.259 nan 8.230 nan 0.000 0.432 84 S N -0.699 114.995 115.700 -0.009 0.000 2.359 84 S HA -0.257 4.213 4.470 0.000 0.000 0.224 84 S C 1.848 176.456 174.600 0.014 0.000 1.035 84 S CA 2.084 60.270 58.200 -0.022 0.000 1.018 84 S CB -0.564 62.607 63.200 -0.048 0.000 0.876 84 S HN 0.716 nan 8.310 nan 0.000 0.448 85 N N 0.885 119.598 118.700 0.022 0.000 2.244 85 N HA 0.003 4.743 4.740 0.000 0.000 0.183 85 N C 1.841 177.395 175.510 0.073 0.000 1.016 85 N CA 0.887 53.971 53.050 0.055 0.000 0.866 85 N CB -0.180 38.332 38.487 0.041 0.000 0.980 85 N HN 0.294 nan 8.380 nan 0.000 0.430 86 L N 1.280 122.530 121.223 0.045 0.000 1.961 86 L HA -0.127 4.213 4.340 0.000 0.000 0.210 86 L C 2.030 178.829 176.870 -0.119 0.000 1.072 86 L CA 1.679 56.481 54.840 -0.062 0.000 0.749 86 L CB -0.982 40.986 42.059 -0.151 0.000 0.889 86 L HN 0.026 nan 8.230 nan 0.000 0.432 87 V N -0.290 119.537 119.914 -0.144 0.000 2.324 87 V HA -0.374 3.746 4.120 0.000 0.000 0.250 87 V C 2.448 178.541 176.094 -0.002 0.000 1.060 87 V CA 2.316 64.535 62.300 -0.134 0.000 1.042 87 V CB -0.776 30.977 31.823 -0.118 0.000 0.650 87 V HN 0.623 nan 8.190 nan 0.000 0.450 88 Y N -0.045 120.208 120.300 -0.078 0.000 2.333 88 Y HA -0.236 4.314 4.550 0.000 0.000 0.290 88 Y C 2.616 178.475 175.900 -0.068 0.000 1.144 88 Y CA 1.587 59.653 58.100 -0.057 0.000 1.228 88 Y CB 0.069 38.503 38.460 -0.044 0.000 0.985 88 Y HN 0.261 nan 8.280 nan 0.000 0.542 89 Q N -0.933 118.822 119.800 -0.074 0.000 2.167 89 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 89 Q C 1.281 177.079 176.000 -0.338 0.000 0.970 89 Q CA 1.421 57.087 55.803 -0.229 0.000 0.855 89 Q CB -0.388 28.207 28.738 -0.239 0.000 0.911 89 Q HN 0.661 nan 8.270 nan 0.000 0.438 90 Y N 0.573 120.722 120.300 -0.251 0.000 2.490 90 Y HA 0.099 4.649 4.550 0.000 0.000 0.281 90 Y C 0.716 176.488 175.900 -0.213 0.000 1.174 90 Y CA -0.167 57.796 58.100 -0.229 0.000 1.295 90 Y CB 0.220 38.517 38.460 -0.272 0.000 1.062 90 Y HN -0.135 nan 8.280 nan 0.000 0.522 91 K N 0.491 120.801 120.400 -0.150 0.000 2.491 91 K HA 0.160 4.480 4.320 0.000 0.000 0.279 91 K C 1.116 177.635 176.600 -0.135 0.000 1.026 91 K CA 1.278 57.462 56.287 -0.171 0.000 1.070 91 K CB -0.226 32.076 32.500 -0.331 0.000 0.887 91 K HN 0.504 nan 8.250 nan 0.000 0.481 92 G N 2.271 111.026 108.800 -0.075 0.000 2.176 92 G HA2 -0.266 3.694 3.960 0.000 0.000 0.232 92 G HA3 -0.266 3.694 3.960 0.000 0.000 0.232 92 G C 0.508 175.390 174.900 -0.031 0.000 0.986 92 G CA 0.214 45.281 45.100 -0.055 0.000 0.643 92 G HN 0.756 nan 8.290 nan 0.000 0.522 93 A N -0.446 122.367 122.820 -0.011 0.000 2.252 93 A HA 0.649 4.969 4.320 0.000 0.000 0.213 93 A C 2.251 179.832 177.584 -0.005 0.000 1.188 93 A CA 1.833 53.877 52.037 0.012 0.000 0.863 93 A CB 0.006 19.054 19.000 0.080 0.000 0.893 93 A HN 2.341 nan 8.150 nan 0.000 0.495 94 G N -0.974 107.815 108.800 -0.018 0.000 2.154 94 G HA2 -0.132 3.828 3.960 0.000 0.000 0.186 94 G HA3 -0.132 3.828 3.960 0.000 0.000 0.186 94 G C 0.042 174.919 174.900 -0.039 0.000 1.000 94 G CA -0.090 44.994 45.100 -0.026 0.000 0.664 94 G HN 0.311 nan 8.290 nan 0.000 0.513 95 L N 1.270 122.459 121.223 -0.058 0.000 2.485 95 L HA 0.480 4.820 4.340 0.000 0.000 0.275 95 L C 0.705 177.546 176.870 -0.047 0.000 1.207 95 L CA 0.572 55.366 54.840 -0.078 0.000 0.855 95 L CB 1.404 43.376 42.059 -0.146 0.000 1.114 95 L HN 0.240 nan 8.230 nan 0.000 0.485 96 S N 5.975 121.657 115.700 -0.031 0.000 2.774 96 S HA 0.723 5.193 4.470 0.000 0.000 0.297 96 S C -0.658 173.936 174.600 -0.009 0.000 1.143 96 S CA -0.770 57.420 58.200 -0.017 0.000 1.090 96 S CB 0.379 63.571 63.200 -0.012 0.000 1.019 96 S HN 0.556 nan 8.310 nan 0.000 0.482 97 M N 2.915 122.505 119.600 -0.018 0.000 2.426 97 M HA 0.651 5.131 4.480 0.000 0.000 0.289 97 M C -0.716 175.552 176.300 -0.053 0.000 1.168 97 M CA -0.871 54.417 55.300 -0.019 0.000 0.933 97 M CB 1.420 34.018 32.600 -0.003 0.000 1.750 97 M HN 0.556 nan 8.290 nan 0.000 0.494 98 G N 0.936 109.704 108.800 -0.052 0.000 2.723 98 G HA2 0.674 4.634 3.960 0.000 0.000 0.295 98 G HA3 0.674 4.634 3.960 0.000 0.000 0.295 98 G C -1.470 173.366 174.900 -0.107 0.000 1.464 98 G CA -0.444 44.590 45.100 -0.111 0.000 1.012 98 G HN 0.943 nan 8.290 nan 0.000 0.522 99 T N 0.751 115.167 114.554 -0.229 0.000 2.843 99 T HA 0.728 5.078 4.350 0.000 0.000 0.302 99 T C -0.989 173.622 174.700 -0.149 0.000 1.232 99 T CA -0.621 61.403 62.100 -0.126 0.000 1.009 99 T CB 1.585 70.404 68.868 -0.082 0.000 1.254 99 T HN 0.421 nan 8.240 nan 0.000 0.504 100 M N 3.277 122.853 119.600 -0.040 0.000 2.326 100 M HA 0.536 5.016 4.480 0.000 0.000 0.306 100 M C -1.127 175.192 176.300 0.031 0.000 1.054 100 M CA -0.958 54.346 55.300 0.007 0.000 0.922 100 M CB 2.113 34.762 32.600 0.082 0.000 1.632 100 M HN 0.382 nan 8.290 nan 0.000 0.436 101 I N 2.942 123.555 120.570 0.071 0.000 2.337 101 I HA 0.310 4.480 4.170 0.000 0.000 0.285 101 I C -0.624 175.578 176.117 0.142 0.000 1.041 101 I CA -0.428 60.919 61.300 0.079 0.000 1.199 101 I CB 0.425 38.459 38.000 0.056 0.000 1.370 101 I HN 0.713 nan 8.210 nan 0.000 0.470 102 C N 4.388 123.758 119.300 0.116 0.000 2.391 102 C HA 0.998 5.458 4.460 0.000 0.000 0.339 102 C C 0.787 175.877 174.990 0.167 0.000 1.205 102 C CA -0.432 58.680 59.018 0.156 0.000 1.937 102 C CB 1.031 28.851 27.740 0.133 0.000 2.341 102 C HN 0.994 nan 8.230 nan 0.000 0.516 103 G N 0.429 109.354 108.800 0.208 0.000 2.466 103 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 103 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 103 G C -2.406 172.664 174.900 0.283 0.000 1.460 103 G CA -0.394 44.856 45.100 0.251 0.000 0.791 103 G HN 0.662 nan 8.290 nan 0.000 0.505 104 Y N 0.710 121.146 120.300 0.225 0.000 2.446 104 Y HA 0.443 4.993 4.550 0.000 0.000 0.345 104 Y C 1.301 177.282 175.900 0.134 0.000 0.984 104 Y CA -0.388 57.827 58.100 0.190 0.000 1.058 104 Y CB 1.900 40.489 38.460 0.215 0.000 1.220 104 Y HN 0.795 nan 8.280 nan 0.000 0.455 105 K N 0.981 121.286 120.400 -0.160 0.000 5.021 105 K HA -0.371 3.949 4.320 0.000 0.000 0.321 105 K C 0.864 177.405 176.600 -0.097 0.000 0.749 105 K CA 2.754 58.981 56.287 -0.099 0.000 1.185 105 K CB -0.772 31.686 32.500 -0.070 0.000 1.591 105 K HN 0.881 nan 8.250 nan 0.000 0.677 106 E N -0.271 119.843 120.200 -0.143 0.000 2.307 106 E HA 0.261 4.611 4.350 0.000 0.000 0.195 106 E C 1.103 177.633 176.600 -0.117 0.000 0.975 106 E CA 0.226 56.572 56.400 -0.089 0.000 0.878 106 E CB 0.441 30.116 29.700 -0.040 0.000 0.845 106 E HN 0.499 nan 8.360 nan 0.000 0.488 107 G N 1.609 110.207 108.800 -0.336 0.000 2.632 107 G HA2 -0.210 3.750 3.960 0.000 0.000 0.224 107 G HA3 -0.210 3.750 3.960 0.000 0.000 0.224 107 G C -2.717 172.106 174.900 -0.129 0.000 1.341 107 G CA -0.867 44.053 45.100 -0.300 0.000 0.880 107 G HN -0.018 nan 8.290 nan 0.000 0.566 108 P HA 0.480 nan 4.420 nan 0.000 0.271 108 P C -0.216 177.200 177.300 0.193 0.000 1.216 108 P CA 0.472 63.754 63.100 0.304 0.000 0.771 108 P CB 1.280 33.147 31.700 0.278 0.000 0.864 109 T N 3.272 117.941 114.554 0.192 0.000 2.982 109 T HA 0.600 4.950 4.350 0.000 0.000 0.321 109 T C -0.674 174.155 174.700 0.215 0.000 1.229 109 T CA -0.321 61.887 62.100 0.181 0.000 1.044 109 T CB 0.725 69.698 68.868 0.175 0.000 1.184 109 T HN 0.147 nan 8.240 nan 0.000 0.477 110 I N 2.364 123.053 120.570 0.198 0.000 2.533 110 I HA 0.509 4.679 4.170 0.000 0.000 0.290 110 I C -1.496 174.734 176.117 0.187 0.000 1.056 110 I CA -0.895 60.552 61.300 0.246 0.000 1.057 110 I CB 1.938 40.123 38.000 0.307 0.000 1.240 110 I HN 0.572 nan 8.210 nan 0.000 0.423 111 Y N 4.576 124.947 120.300 0.118 0.000 2.409 111 Y HA 0.428 4.978 4.550 0.000 0.000 0.343 111 Y C -0.771 175.063 175.900 -0.110 0.000 0.973 111 Y CA -0.667 57.453 58.100 0.032 0.000 1.064 111 Y CB 2.267 40.737 38.460 0.017 0.000 1.207 111 Y HN 0.466 nan 8.280 nan 0.000 0.452 112 Y N 3.177 123.294 120.300 -0.306 0.000 2.341 112 Y HA 0.737 5.287 4.550 0.000 0.000 0.337 112 Y C -1.589 174.218 175.900 -0.156 0.000 1.014 112 Y CA -0.908 56.923 58.100 -0.449 0.000 1.111 112 Y CB 1.027 38.848 38.460 -1.064 0.000 1.194 112 Y HN 0.340 nan 8.280 nan 0.000 0.462 113 V N 6.633 126.157 119.914 -0.651 0.000 2.623 113 V HA 0.333 4.453 4.120 0.000 0.000 0.304 113 V C -1.238 174.481 176.094 -0.626 0.000 1.054 113 V CA -0.725 61.300 62.300 -0.458 0.000 0.882 113 V CB 1.778 33.482 31.823 -0.199 0.000 1.002 113 V HN 0.887 nan 8.190 nan 0.000 0.424 114 D N 2.056 122.168 120.400 -0.480 0.000 2.450 114 D HA 0.367 5.008 4.640 0.000 0.000 0.238 114 D C 0.958 177.185 176.300 -0.122 0.000 1.020 114 D CA -0.165 53.650 54.000 -0.308 0.000 1.010 114 D CB 1.666 42.335 40.800 -0.217 0.000 1.342 114 D HN 0.348 nan 8.370 nan 0.000 0.530 115 S N -0.636 115.018 115.700 -0.076 0.000 2.537 115 S HA -0.129 4.341 4.470 0.000 0.000 0.240 115 S C 0.611 175.207 174.600 -0.007 0.000 0.981 115 S CA 0.566 58.737 58.200 -0.049 0.000 0.948 115 S CB -0.356 62.815 63.200 -0.049 0.000 0.759 115 S HN 0.475 nan 8.310 nan 0.000 0.531 116 D N 1.218 121.631 120.400 0.021 0.000 2.348 116 D HA 0.239 4.879 4.640 0.000 0.000 0.211 116 D C 1.537 177.904 176.300 0.113 0.000 0.998 116 D CA 0.884 54.921 54.000 0.061 0.000 0.873 116 D CB -0.041 40.804 40.800 0.075 0.000 0.925 116 D HN 0.576 nan 8.370 nan 0.000 0.524 117 G N 0.330 109.183 108.800 0.088 0.000 2.144 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 117 G C 0.358 175.292 174.900 0.056 0.000 0.988 117 G CA 0.110 45.279 45.100 0.115 0.000 0.659 117 G HN 0.256 nan 8.290 nan 0.000 0.522 118 T N 0.831 115.426 114.554 0.068 0.000 2.794 118 T HA 0.538 4.888 4.350 0.000 0.000 0.296 118 T C 0.315 175.070 174.700 0.091 0.000 0.949 118 T CA 0.075 62.241 62.100 0.110 0.000 1.101 118 T CB 1.519 70.510 68.868 0.205 0.000 0.905 118 T HN 0.524 nan 8.240 nan 0.000 0.516 119 R N 3.669 124.234 120.500 0.108 0.000 2.513 119 R HA 0.676 5.016 4.340 0.000 0.000 0.301 119 R C -1.610 174.823 176.300 0.222 0.000 0.968 119 R CA -0.625 55.559 56.100 0.140 0.000 0.872 119 R CB 0.664 31.019 30.300 0.092 0.000 1.177 119 R HN 0.574 nan 8.270 nan 0.000 0.444 120 L N 3.004 124.383 121.223 0.260 0.000 2.434 120 L HA 0.519 4.860 4.340 0.000 0.000 0.260 120 L C -0.924 175.977 176.870 0.052 0.000 0.983 120 L CA -1.000 53.953 54.840 0.190 0.000 0.820 120 L CB 2.477 44.666 42.059 0.217 0.000 1.361 120 L HN 0.537 nan 8.230 nan 0.000 0.410 121 K N 0.735 121.089 120.400 -0.076 0.000 2.138 121 K HA 0.852 5.172 4.320 0.000 0.000 0.263 121 K C -0.486 176.192 176.600 0.130 0.000 0.965 121 K CA -0.288 55.824 56.287 -0.291 0.000 0.868 121 K CB 1.908 34.103 32.500 -0.508 0.000 1.083 121 K HN 0.788 nan 8.250 nan 0.000 0.443 122 G N 2.183 111.133 108.800 0.250 0.000 2.495 122 G HA2 0.130 4.090 3.960 0.000 0.000 0.294 122 G HA3 0.130 4.090 3.960 0.000 0.000 0.294 122 G C -1.026 173.892 174.900 0.031 0.000 1.397 122 G CA -0.619 44.519 45.100 0.063 0.000 0.790 122 G HN 0.640 nan 8.290 nan 0.000 0.486 123 D N -1.027 119.311 120.400 -0.104 0.000 2.338 123 D HA 0.210 4.850 4.640 0.000 0.000 0.208 123 D C 0.533 176.801 176.300 -0.054 0.000 0.997 123 D CA 0.674 54.688 54.000 0.023 0.000 0.880 123 D CB 0.642 41.514 40.800 0.120 0.000 0.980 123 D HN 0.307 nan 8.370 nan 0.000 0.509 124 I N 0.225 120.599 120.570 -0.327 0.000 2.512 124 I HA 0.369 4.539 4.170 0.000 0.000 0.287 124 I C -1.377 174.489 176.117 -0.419 0.000 1.069 124 I CA -0.738 60.416 61.300 -0.244 0.000 1.056 124 I CB 1.807 39.636 38.000 -0.285 0.000 1.229 124 I HN -0.252 nan 8.210 nan 0.000 0.429 125 F N 4.276 124.293 119.950 0.112 0.000 2.581 125 F HA 0.580 5.107 4.527 0.000 0.000 0.311 125 F C -0.486 175.270 175.800 -0.073 0.000 1.113 125 F CA -0.602 57.457 58.000 0.098 0.000 0.935 125 F CB 1.984 41.061 39.000 0.129 0.000 1.232 125 F HN 0.322 nan 8.300 nan 0.000 0.445 126 C N 2.793 122.011 119.300 -0.138 0.000 2.498 126 C HA 0.895 5.355 4.460 0.000 0.000 0.316 126 C C -0.611 174.344 174.990 -0.058 0.000 1.209 126 C CA -0.924 57.872 59.018 -0.369 0.000 1.518 126 C CB 1.420 28.473 27.740 -1.145 0.000 2.147 126 C HN 0.582 nan 8.230 nan 0.000 0.483 127 V N 2.602 122.547 119.914 0.052 0.000 2.841 127 V HA 1.001 5.121 4.120 0.000 0.000 0.310 127 V C 0.270 176.431 176.094 0.112 0.000 1.090 127 V CA 0.612 63.002 62.300 0.149 0.000 0.930 127 V CB 1.622 33.579 31.823 0.223 0.000 1.014 127 V HN 1.453 nan 8.190 nan 0.000 0.425 128 G N 2.679 111.554 108.800 0.125 0.000 2.381 128 G HA2 0.099 4.059 3.960 0.000 0.000 0.672 128 G HA3 0.099 4.059 3.960 0.000 0.000 0.672 128 G C 0.576 175.547 174.900 0.118 0.000 1.324 128 G CA 0.203 45.369 45.100 0.110 0.000 0.975 128 G HN 1.434 nan 8.290 nan 0.000 0.593 129 S N -1.236 114.544 115.700 0.134 0.000 2.419 129 S HA 0.080 4.550 4.470 0.000 0.000 0.235 129 S C 2.131 176.850 174.600 0.198 0.000 1.019 129 S CA 2.160 60.462 58.200 0.171 0.000 0.982 129 S CB -0.111 63.233 63.200 0.239 0.000 0.789 129 S HN 2.139 nan 8.310 nan 0.000 0.490 130 G N 1.383 110.311 108.800 0.214 0.000 3.284 130 G HA2 0.202 4.162 3.960 0.000 0.000 0.236 130 G HA3 0.202 4.162 3.960 0.000 0.000 0.236 130 G C 1.260 176.275 174.900 0.192 0.000 1.158 130 G CA 0.150 45.440 45.100 0.316 0.000 0.774 130 G HN 0.739 nan 8.290 nan 0.000 0.545 131 Q N 0.804 120.661 119.800 0.096 0.000 2.112 131 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 131 Q C 2.256 178.301 176.000 0.075 0.000 0.987 131 Q CA 2.217 58.041 55.803 0.034 0.000 0.858 131 Q CB -1.298 27.492 28.738 0.086 0.000 0.905 131 Q HN 0.348 nan 8.270 nan 0.000 0.420 132 T N -1.246 113.319 114.554 0.017 0.000 2.746 132 T HA -0.142 4.208 4.350 0.000 0.000 0.267 132 T C 1.516 176.182 174.700 -0.057 0.000 1.039 132 T CA 1.213 63.289 62.100 -0.040 0.000 1.142 132 T CB -0.546 68.127 68.868 -0.325 0.000 0.866 132 T HN 0.272 nan 8.240 nan 0.000 0.444 133 F N 2.550 122.555 119.950 0.092 0.000 2.134 133 F HA 0.215 4.742 4.527 0.000 0.000 0.299 133 F C 2.980 178.814 175.800 0.056 0.000 1.097 133 F CA 0.379 58.420 58.000 0.068 0.000 1.264 133 F CB -1.226 37.809 39.000 0.058 0.000 1.001 133 F HN 0.286 nan 8.300 nan 0.000 0.479 134 A N -1.039 121.892 122.820 0.185 0.000 1.898 134 A HA -0.182 4.138 4.320 0.000 0.000 0.216 134 A C 2.096 179.695 177.584 0.024 0.000 1.181 134 A CA 1.240 53.311 52.037 0.055 0.000 0.620 134 A CB -1.382 17.591 19.000 -0.045 0.000 0.819 134 A HN 0.433 nan 8.150 nan 0.000 0.442 135 Y N 0.086 120.401 120.300 0.024 0.000 2.145 135 Y HA -0.165 4.385 4.550 0.000 0.000 0.286 135 Y C 2.827 178.714 175.900 -0.022 0.000 1.145 135 Y CA 0.796 58.883 58.100 -0.021 0.000 1.148 135 Y CB -0.606 37.830 38.460 -0.040 0.000 0.981 135 Y HN 0.390 nan 8.280 nan 0.000 0.507 136 G N -0.193 108.713 108.800 0.177 0.000 2.553 136 G HA2 -0.313 3.647 3.960 0.000 0.000 0.218 136 G HA3 -0.313 3.647 3.960 0.000 0.000 0.218 136 G C 1.704 176.643 174.900 0.065 0.000 1.195 136 G CA 1.843 47.003 45.100 0.101 0.000 0.779 136 G HN 0.277 nan 8.290 nan 0.000 0.577 137 V N 0.482 120.431 119.914 0.059 0.000 2.307 137 V HA -0.091 4.029 4.120 0.000 0.000 0.245 137 V C 2.669 178.755 176.094 -0.014 0.000 1.045 137 V CA 1.556 63.861 62.300 0.008 0.000 1.024 137 V CB -0.582 31.238 31.823 -0.005 0.000 0.651 137 V HN 0.318 nan 8.190 nan 0.000 0.449 138 L N 0.704 121.917 121.223 -0.016 0.000 1.956 138 L HA -0.226 4.114 4.340 0.000 0.000 0.216 138 L C 2.167 179.016 176.870 -0.035 0.000 1.073 138 L CA 2.294 57.089 54.840 -0.075 0.000 0.762 138 L CB -1.112 40.881 42.059 -0.110 0.000 0.889 138 L HN 0.318 nan 8.230 nan 0.000 0.433 139 D N -0.871 119.544 120.400 0.024 0.000 2.133 139 D HA -0.191 4.449 4.640 0.000 0.000 0.195 139 D C 2.407 178.734 176.300 0.045 0.000 0.997 139 D CA 1.625 55.648 54.000 0.037 0.000 0.840 139 D CB -0.288 40.530 40.800 0.032 0.000 0.947 139 D HN 0.588 nan 8.370 nan 0.000 0.452 140 S N -0.553 115.159 115.700 0.021 0.000 2.428 140 S HA -0.075 4.395 4.470 0.000 0.000 0.230 140 S C 1.472 176.071 174.600 -0.002 0.000 1.014 140 S CA 0.902 59.107 58.200 0.008 0.000 0.957 140 S CB -0.159 63.039 63.200 -0.002 0.000 0.784 140 S HN 0.157 nan 8.310 nan 0.000 0.499 141 N N -0.763 117.930 118.700 -0.011 0.000 2.197 141 N HA 0.263 5.003 4.740 0.000 0.000 0.201 141 N C -0.361 175.113 175.510 -0.060 0.000 1.148 141 N CA -0.360 52.668 53.050 -0.036 0.000 0.883 141 N CB 0.267 38.728 38.487 -0.043 0.000 1.012 141 N HN 0.541 nan 8.380 nan 0.000 0.507 142 Y N 1.738 121.944 120.300 -0.157 0.000 2.425 142 Y HA 0.317 4.867 4.550 0.000 0.000 0.331 142 Y C -0.527 175.315 175.900 -0.095 0.000 1.157 142 Y CA 0.110 58.087 58.100 -0.206 0.000 1.372 142 Y CB 0.431 38.732 38.460 -0.265 0.000 1.253 142 Y HN -0.248 nan 8.280 nan 0.000 0.536 143 K N 6.078 125.851 120.400 -1.045 0.000 2.542 143 K HA 0.052 4.372 4.320 0.000 0.000 0.259 143 K C -0.343 175.789 176.600 -0.781 0.000 0.932 143 K CA -0.696 55.171 56.287 -0.699 0.000 0.820 143 K CB 0.482 32.815 32.500 -0.278 0.000 1.345 143 K HN 0.807 nan 8.250 nan 0.000 0.432 144 W N 3.712 124.715 121.300 -0.494 0.000 2.338 144 W HA -0.147 4.513 4.660 0.000 0.000 0.304 144 W C -0.213 176.302 176.519 -0.008 0.000 1.212 144 W CA 1.808 59.067 57.345 -0.143 0.000 1.264 144 W CB 0.324 29.804 29.460 0.033 0.000 1.142 144 W HN 0.614 nan 8.180 nan 0.000 0.512 145 D N 1.959 122.446 120.400 0.145 0.000 2.494 145 D HA 0.001 4.641 4.640 0.000 0.000 0.249 145 D C 0.156 176.466 176.300 0.016 0.000 1.223 145 D CA 0.319 54.396 54.000 0.128 0.000 0.865 145 D CB -0.356 40.535 40.800 0.152 0.000 0.974 145 D HN 0.051 nan 8.370 nan 0.000 0.491 146 L N 1.164 122.348 121.223 -0.065 0.000 2.461 146 L HA -0.023 4.317 4.340 0.000 0.000 0.272 146 L C 1.028 177.903 176.870 0.007 0.000 1.197 146 L CA 0.107 54.894 54.840 -0.090 0.000 0.836 146 L CB 0.949 42.868 42.059 -0.233 0.000 1.105 146 L HN -0.040 nan 8.230 nan 0.000 0.477 147 S N 1.764 117.451 115.700 -0.021 0.000 2.584 147 S HA 0.211 4.681 4.470 0.000 0.000 0.273 147 S C 1.231 175.833 174.600 0.003 0.000 1.311 147 S CA -0.863 57.351 58.200 0.023 0.000 1.034 147 S CB 1.385 64.580 63.200 -0.008 0.000 0.939 147 S HN 0.385 nan 8.310 nan 0.000 0.513 148 V N 2.130 122.097 119.914 0.089 0.000 2.317 148 V HA -0.237 3.883 4.120 0.000 0.000 0.251 148 V C 2.780 178.786 176.094 -0.146 0.000 1.065 148 V CA 2.564 64.877 62.300 0.021 0.000 1.049 148 V CB -1.143 30.694 31.823 0.024 0.000 0.651 148 V HN 1.081 nan 8.190 nan 0.000 0.450 149 E N -0.206 119.930 120.200 -0.106 0.000 2.051 149 E HA -0.271 4.079 4.350 0.000 0.000 0.192 149 E C 1.882 178.424 176.600 -0.097 0.000 0.991 149 E CA 1.667 57.994 56.400 -0.122 0.000 0.799 149 E CB -0.117 29.528 29.700 -0.092 0.000 0.748 149 E HN 0.621 nan 8.360 nan 0.000 0.449 150 D N 0.262 120.610 120.400 -0.087 0.000 2.144 150 D HA -0.123 4.517 4.640 0.000 0.000 0.199 150 D C 1.775 178.047 176.300 -0.046 0.000 0.984 150 D CA 1.229 55.200 54.000 -0.050 0.000 0.834 150 D CB -0.332 40.425 40.800 -0.072 0.000 0.955 150 D HN 0.305 nan 8.370 nan 0.000 0.465 151 A N 0.894 123.605 122.820 -0.182 0.000 1.858 151 A HA -0.143 4.177 4.320 0.000 0.000 0.216 151 A C 2.383 179.928 177.584 -0.066 0.000 1.190 151 A CA 0.950 52.844 52.037 -0.238 0.000 0.617 151 A CB -0.895 17.584 19.000 -0.867 0.000 0.827 151 A HN 0.189 nan 8.150 nan 0.000 0.443 152 L N -2.100 119.035 121.223 -0.146 0.000 1.978 152 L HA -0.282 4.058 4.340 0.000 0.000 0.218 152 L C 2.631 179.488 176.870 -0.022 0.000 1.075 152 L CA 2.425 57.202 54.840 -0.106 0.000 0.767 152 L CB -0.853 41.090 42.059 -0.193 0.000 0.890 152 L HN 0.637 nan 8.230 nan 0.000 0.434 153 Y N 0.297 120.523 120.300 -0.124 0.000 2.114 153 Y HA -0.358 4.192 4.550 0.000 0.000 0.282 153 Y C 2.488 178.352 175.900 -0.060 0.000 1.165 153 Y CA 1.891 59.927 58.100 -0.106 0.000 1.148 153 Y CB -0.178 38.215 38.460 -0.112 0.000 0.972 153 Y HN 0.088 nan 8.280 nan 0.000 0.504 154 L N 0.607 121.811 121.223 -0.031 0.000 1.989 154 L HA -0.088 4.252 4.340 0.000 0.000 0.211 154 L C 2.467 179.301 176.870 -0.061 0.000 1.071 154 L CA 2.451 57.228 54.840 -0.105 0.000 0.749 154 L CB -1.489 40.530 42.059 -0.067 0.000 0.890 154 L HN 0.334 nan 8.230 nan 0.000 0.431 155 G N -0.800 108.088 108.800 0.146 0.000 2.440 155 G HA2 -0.351 3.609 3.960 0.000 0.000 0.218 155 G HA3 -0.351 3.609 3.960 0.000 0.000 0.218 155 G C 1.719 176.641 174.900 0.037 0.000 1.154 155 G CA 0.962 46.205 45.100 0.238 0.000 0.767 155 G HN 0.476 nan 8.290 nan 0.000 0.552 156 K N 0.097 120.461 120.400 -0.059 0.000 1.991 156 K HA -0.185 4.135 4.320 0.000 0.000 0.212 156 K C 2.607 179.102 176.600 -0.174 0.000 1.049 156 K CA 1.557 57.770 56.287 -0.123 0.000 0.932 156 K CB -0.167 32.205 32.500 -0.215 0.000 0.717 156 K HN 0.136 nan 8.250 nan 0.000 0.441 157 R N 0.979 121.271 120.500 -0.347 0.000 2.096 157 R HA -0.082 4.258 4.340 0.000 0.000 0.240 157 R C 2.125 178.350 176.300 -0.125 0.000 1.139 157 R CA 2.299 58.199 56.100 -0.334 0.000 0.952 157 R CB -0.849 29.109 30.300 -0.569 0.000 0.854 157 R HN 0.196 nan 8.270 nan 0.000 0.436 158 S N 0.324 115.970 115.700 -0.089 0.000 2.370 158 S HA -0.105 4.365 4.470 0.000 0.000 0.226 158 S C 1.799 176.419 174.600 0.033 0.000 1.033 158 S CA 1.285 59.477 58.200 -0.014 0.000 1.011 158 S CB -0.264 62.928 63.200 -0.012 0.000 0.852 158 S HN 0.208 nan 8.310 nan 0.000 0.457 159 I N 1.264 121.851 120.570 0.028 0.000 2.252 159 I HA -0.077 4.093 4.170 0.000 0.000 0.245 159 I C 2.236 178.389 176.117 0.061 0.000 1.102 159 I CA 0.775 62.106 61.300 0.052 0.000 1.385 159 I CB -1.436 36.595 38.000 0.051 0.000 1.064 159 I HN 0.264 nan 8.210 nan 0.000 0.414 160 L N 1.548 122.800 121.223 0.049 0.000 1.990 160 L HA -0.206 4.134 4.340 0.000 0.000 0.213 160 L C 2.624 179.607 176.870 0.187 0.000 1.072 160 L CA 2.346 57.242 54.840 0.093 0.000 0.755 160 L CB -1.121 40.992 42.059 0.091 0.000 0.889 160 L HN 0.225 nan 8.230 nan 0.000 0.432 161 A N -0.275 122.667 122.820 0.204 0.000 1.852 161 A HA -0.280 4.040 4.320 0.000 0.000 0.217 161 A C 2.474 180.157 177.584 0.166 0.000 1.215 161 A CA 2.983 55.172 52.037 0.253 0.000 0.641 161 A CB -1.599 17.491 19.000 0.149 0.000 0.838 161 A HN 0.659 nan 8.150 nan 0.000 0.450 162 A N -0.650 122.249 122.820 0.131 0.000 1.940 162 A HA 0.096 4.416 4.320 0.000 0.000 0.219 162 A C 2.490 180.060 177.584 -0.024 0.000 1.176 162 A CA 2.441 54.530 52.037 0.088 0.000 0.631 162 A CB -1.066 18.051 19.000 0.195 0.000 0.814 162 A HN 1.306 nan 8.150 nan 0.000 0.446 163 A N -1.148 121.682 122.820 0.017 0.000 1.933 163 A HA -0.159 4.161 4.320 0.000 0.000 0.218 163 A C 2.034 179.562 177.584 -0.092 0.000 1.175 163 A CA 2.151 54.170 52.037 -0.029 0.000 0.628 163 A CB -0.738 18.254 19.000 -0.013 0.000 0.814 163 A HN 0.746 nan 8.150 nan 0.000 0.444 164 H N -0.411 118.542 119.070 -0.194 0.000 2.284 164 H HA 0.038 4.594 4.556 0.000 0.000 0.304 164 H C 2.272 177.406 175.328 -0.323 0.000 1.069 164 H CA 1.832 57.702 56.048 -0.298 0.000 1.327 164 H CB -0.047 29.608 29.762 -0.177 0.000 1.387 164 H HN 0.222 nan 8.280 nan 0.000 0.498 165 R N 0.422 120.613 120.500 -0.516 0.000 2.073 165 R HA -0.020 4.320 4.340 0.000 0.000 0.229 165 R C 0.092 175.901 176.300 -0.818 0.000 1.120 165 R CA 0.773 56.373 56.100 -0.832 0.000 0.967 165 R CB -0.703 28.878 30.300 -1.199 0.000 0.862 165 R HN 0.390 nan 8.270 nan 0.000 0.436 166 D N 0.386 120.356 120.400 -0.716 0.000 2.325 166 D HA 0.183 4.823 4.640 0.000 0.000 0.251 166 D C 0.773 176.930 176.300 -0.239 0.000 1.196 166 D CA 0.026 53.850 54.000 -0.292 0.000 0.866 166 D CB 1.477 42.324 40.800 0.078 0.000 1.101 166 D HN 0.088 nan 8.370 nan 0.000 0.476 167 A N 4.012 126.630 122.820 -0.335 0.000 1.978 167 A HA -0.213 4.107 4.320 0.000 0.000 0.220 167 A C 1.195 178.631 177.584 -0.247 0.000 1.170 167 A CA 1.151 52.957 52.037 -0.385 0.000 0.636 167 A CB -0.663 17.976 19.000 -0.603 0.000 0.810 167 A HN 0.689 nan 8.150 nan 0.000 0.448 168 Y N 0.491 120.784 120.300 -0.011 0.000 2.502 168 Y HA 0.263 4.813 4.550 0.000 0.000 0.295 168 Y C 0.668 176.566 175.900 -0.004 0.000 1.193 168 Y CA -0.478 57.621 58.100 -0.001 0.000 1.295 168 Y CB -0.439 38.038 38.460 0.029 0.000 1.059 168 Y HN 0.103 nan 8.280 nan 0.000 0.514 169 S N -1.131 114.627 115.700 0.096 0.000 2.599 169 S HA 0.872 5.342 4.470 0.000 0.000 0.294 169 S C 0.362 174.962 174.600 0.000 0.000 1.094 169 S CA -0.266 57.971 58.200 0.061 0.000 0.931 169 S CB 2.357 65.602 63.200 0.073 0.000 1.093 169 S HN 0.435 nan 8.310 nan 0.000 0.488 170 G N -0.392 108.408 108.800 0.000 0.000 2.368 170 G HA2 0.516 4.476 3.960 0.000 0.000 0.269 170 G HA3 0.516 4.476 3.960 0.000 0.000 0.269 170 G C 0.244 175.134 174.900 -0.016 0.000 1.291 170 G CA 0.308 45.391 45.100 -0.029 0.000 0.903 170 G HN 1.772 nan 8.290 nan 0.000 0.483 171 G N -0.765 108.016 108.800 -0.031 0.000 4.269 171 G HA2 0.300 4.260 3.960 0.000 0.000 0.290 171 G HA3 0.300 4.260 3.960 0.000 0.000 0.290 171 G C 0.747 175.649 174.900 0.003 0.000 1.570 171 G CA 1.864 46.953 45.100 -0.017 0.000 1.072 171 G HN 2.864 nan 8.290 nan 0.000 0.681 172 S N -1.487 114.228 115.700 0.025 0.000 2.567 172 S HA 0.659 5.129 4.470 0.000 0.000 0.270 172 S C -0.972 173.671 174.600 0.072 0.000 1.152 172 S CA -0.064 58.166 58.200 0.050 0.000 0.835 172 S CB 2.131 65.359 63.200 0.048 0.000 1.115 172 S HN 1.520 nan 8.310 nan 0.000 0.459 173 V N 1.949 121.925 119.914 0.104 0.000 2.481 173 V HA 0.474 4.594 4.120 0.000 0.000 0.286 173 V C -0.122 176.062 176.094 0.150 0.000 1.042 173 V CA -0.589 61.783 62.300 0.122 0.000 0.928 173 V CB 0.968 32.859 31.823 0.113 0.000 0.986 173 V HN 0.934 nan 8.190 nan 0.000 0.462 174 N N 3.746 122.543 118.700 0.161 0.000 2.407 174 N HA 0.619 5.359 4.740 0.000 0.000 0.277 174 N C -1.200 174.434 175.510 0.208 0.000 0.995 174 N CA -0.554 52.613 53.050 0.194 0.000 0.903 174 N CB 1.666 40.359 38.487 0.344 0.000 1.218 174 N HN 0.558 nan 8.380 nan 0.000 0.487 175 L N 2.908 124.143 121.223 0.021 0.000 2.325 175 L HA 0.539 4.879 4.340 0.000 0.000 0.278 175 L C -1.237 175.579 176.870 -0.091 0.000 1.023 175 L CA -0.686 54.183 54.840 0.049 0.000 0.811 175 L CB 0.850 42.929 42.059 0.034 0.000 1.249 175 L HN 0.519 nan 8.230 nan 0.000 0.431 176 Y N 0.775 121.171 120.300 0.159 0.000 2.470 176 Y HA 0.321 4.871 4.550 0.000 0.000 0.341 176 Y C -0.528 175.553 175.900 0.301 0.000 1.021 176 Y CA -0.688 57.550 58.100 0.229 0.000 1.025 176 Y CB 1.757 40.296 38.460 0.132 0.000 1.266 176 Y HN 0.463 nan 8.280 nan 0.000 0.448 177 H N 2.922 122.226 119.070 0.391 0.000 2.539 177 H HA 0.688 5.244 4.556 0.000 0.000 0.332 177 H C -1.617 173.888 175.328 0.295 0.000 1.031 177 H CA -0.887 55.361 56.048 0.334 0.000 1.206 177 H CB 1.137 31.138 29.762 0.399 0.000 1.446 177 H HN 0.494 nan 8.280 nan 0.000 0.496 178 V N 6.031 126.094 119.914 0.247 0.000 2.370 178 V HA 0.224 4.344 4.120 0.000 0.000 0.279 178 V C 0.510 176.491 176.094 -0.189 0.000 1.029 178 V CA -0.435 61.915 62.300 0.083 0.000 0.870 178 V CB 1.028 32.974 31.823 0.205 0.000 0.984 178 V HN 0.911 nan 8.190 nan 0.000 0.451 179 T N 0.230 114.594 114.554 -0.317 0.000 2.807 179 T HA 0.399 4.749 4.350 0.000 0.000 0.277 179 T C 0.972 175.390 174.700 -0.470 0.000 1.006 179 T CA -0.169 61.686 62.100 -0.408 0.000 1.006 179 T CB 1.676 70.270 68.868 -0.456 0.000 1.274 179 T HN 0.592 nan 8.240 nan 0.000 0.569 180 E N 0.456 120.287 120.200 -0.616 0.000 2.209 180 E HA -0.141 4.209 4.350 0.000 0.000 0.196 180 E C -0.284 176.084 176.600 -0.387 0.000 0.993 180 E CA 1.378 57.234 56.400 -0.907 0.000 0.819 180 E CB -0.126 29.291 29.700 -0.472 0.000 0.745 180 E HN 0.679 nan 8.360 nan 0.000 0.477 184 W N 0.085 121.262 121.300 -0.204 0.000 2.261 184 W HA 0.717 5.377 4.660 0.000 0.000 0.323 184 W C -1.003 175.499 176.519 -0.028 0.000 1.243 184 W CA -0.957 56.368 57.345 -0.034 0.000 1.210 184 W CB 0.392 29.904 29.460 0.087 0.000 1.149 184 W HN 0.334 nan 8.180 nan 0.000 0.562 185 I N 4.112 124.943 120.570 0.435 0.000 2.447 185 I HA 0.118 4.288 4.170 0.000 0.000 0.287 185 I C -0.997 175.213 176.117 0.154 0.000 1.023 185 I CA -1.171 60.254 61.300 0.208 0.000 1.083 185 I CB 1.413 39.415 38.000 0.003 0.000 1.245 185 I HN 0.377 nan 8.210 nan 0.000 0.434 186 Y N 5.775 126.061 120.300 -0.024 0.000 2.377 186 Y HA 0.182 4.732 4.550 0.000 0.000 0.330 186 Y C 0.538 176.177 175.900 -0.436 0.000 1.108 186 Y CA 0.235 58.100 58.100 -0.392 0.000 1.308 186 Y CB 0.321 38.602 38.460 -0.299 0.000 1.216 186 Y HN 0.444 nan 8.280 nan 0.000 0.518 187 H N 4.866 123.606 119.070 -0.551 0.000 2.481 187 H HA 0.347 4.903 4.556 0.000 0.000 0.273 187 H C 0.684 175.692 175.328 -0.532 0.000 1.145 187 H CA 0.414 56.238 56.048 -0.374 0.000 0.964 187 H CB -0.043 29.647 29.762 -0.120 0.000 1.722 187 H HN 0.946 nan 8.280 nan 0.000 0.573 188 G N 1.425 109.534 108.800 -1.151 0.000 2.707 188 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 188 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 188 G C -0.745 173.630 174.900 -0.875 0.000 1.315 188 G CA -0.699 43.822 45.100 -0.965 0.000 0.832 188 G HN 0.425 nan 8.290 nan 0.000 0.573 189 N N 0.394 118.729 118.700 -0.608 0.000 2.442 189 N HA 0.385 5.126 4.740 0.000 0.000 0.274 189 N C -0.959 174.287 175.510 -0.439 0.000 1.002 189 N CA -0.550 52.327 53.050 -0.288 0.000 0.910 189 N CB 0.656 39.126 38.487 -0.028 0.000 1.244 189 N HN 0.606 nan 8.380 nan 0.000 0.492 190 H N 1.738 120.804 119.070 -0.007 0.000 2.595 190 H HA 0.104 4.660 4.556 0.000 0.000 0.313 190 H C -0.788 174.549 175.328 0.014 0.000 1.023 190 H CA -0.589 55.461 56.048 0.003 0.000 1.218 190 H CB 1.524 31.283 29.762 -0.006 0.000 1.403 190 H HN 0.565 nan 8.280 nan 0.000 0.477 191 D N 3.252 123.713 120.400 0.103 0.000 2.401 191 D HA -0.042 4.598 4.640 0.000 0.000 0.254 191 D C 1.175 177.515 176.300 0.067 0.000 1.192 191 D CA 0.030 54.071 54.000 0.068 0.000 0.885 191 D CB 1.205 42.039 40.800 0.057 0.000 1.147 191 D HN 0.222 nan 8.370 nan 0.000 0.478 192 V N 4.513 124.446 119.914 0.032 0.000 2.469 192 V HA -0.185 3.935 4.120 0.000 0.000 0.251 192 V C 2.472 178.550 176.094 -0.027 0.000 1.064 192 V CA 2.086 64.382 62.300 -0.007 0.000 1.066 192 V CB -0.744 31.047 31.823 -0.053 0.000 0.667 192 V HN 0.774 nan 8.190 nan 0.000 0.461 193 G N -0.445 108.356 108.800 0.001 0.000 2.475 193 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 193 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 193 G C 1.474 176.472 174.900 0.164 0.000 1.125 193 G CA 1.334 46.463 45.100 0.048 0.000 0.755 193 G HN 0.585 nan 8.290 nan 0.000 0.565 194 E N -1.314 118.976 120.200 0.151 0.000 2.364 194 E HA 0.217 4.567 4.350 0.000 0.000 0.203 194 E C 2.057 178.763 176.600 0.178 0.000 0.888 194 E CA -0.424 56.108 56.400 0.220 0.000 0.989 194 E CB -0.053 29.742 29.700 0.158 0.000 0.985 194 E HN 0.221 nan 8.360 nan 0.000 0.499 195 L N 0.503 121.791 121.223 0.109 0.000 2.046 195 L HA -0.062 4.278 4.340 0.000 0.000 0.208 195 L C 1.877 178.763 176.870 0.026 0.000 1.077 195 L CA 1.589 56.472 54.840 0.071 0.000 0.747 195 L CB -0.499 41.595 42.059 0.057 0.000 0.896 195 L HN 0.165 nan 8.230 nan 0.000 0.432 196 F N -0.872 118.944 119.950 -0.224 0.000 2.069 196 F HA -0.290 4.237 4.527 0.000 0.000 0.298 196 F C 1.967 177.580 175.800 -0.311 0.000 1.113 196 F CA 2.122 59.856 58.000 -0.443 0.000 1.214 196 F CB -0.579 37.915 39.000 -0.842 0.000 0.978 196 F HN 0.135 nan 8.300 nan 0.000 0.474 197 W N 0.854 122.186 121.300 0.054 0.000 2.335 197 W HA -0.203 4.457 4.660 0.000 0.000 0.311 197 W C 2.674 179.146 176.519 -0.077 0.000 1.213 197 W CA 1.392 58.724 57.345 -0.021 0.000 1.274 197 W CB -0.588 28.908 29.460 0.059 0.000 1.148 197 W HN -0.052 nan 8.180 nan 0.000 0.498 198 K N 0.642 121.151 120.400 0.182 0.000 2.009 198 K HA -0.207 4.113 4.320 0.000 0.000 0.210 198 K C 1.754 178.377 176.600 0.038 0.000 1.049 198 K CA 2.023 58.370 56.287 0.098 0.000 0.929 198 K CB -0.563 31.989 32.500 0.086 0.000 0.714 198 K HN 0.022 nan 8.250 nan 0.000 0.440 199 V N 2.048 121.959 119.914 -0.005 0.000 2.332 199 V HA -0.265 3.855 4.120 0.000 0.000 0.248 199 V C 2.554 178.621 176.094 -0.045 0.000 1.055 199 V CA 2.090 64.388 62.300 -0.005 0.000 1.038 199 V CB -0.546 31.272 31.823 -0.007 0.000 0.651 199 V HN 0.440 nan 8.190 nan 0.000 0.450 200 K N 0.012 120.318 120.400 -0.156 0.000 2.009 200 K HA -0.294 4.026 4.320 0.000 0.000 0.210 200 K C 2.234 178.824 176.600 -0.016 0.000 1.049 200 K CA 2.305 58.520 56.287 -0.120 0.000 0.929 200 K CB -0.137 32.236 32.500 -0.212 0.000 0.714 200 K HN 0.489 nan 8.250 nan 0.000 0.440 201 E N 0.685 120.898 120.200 0.023 0.000 2.023 201 E HA -0.197 4.153 4.350 0.000 0.000 0.196 201 E C 1.806 178.411 176.600 0.009 0.000 1.003 201 E CA 1.935 58.353 56.400 0.030 0.000 0.809 201 E CB 0.078 29.804 29.700 0.044 0.000 0.755 201 E HN 0.347 nan 8.360 nan 0.000 0.449 202 E N -0.151 120.053 120.200 0.006 0.000 2.051 202 E HA -0.225 4.125 4.350 0.000 0.000 0.192 202 E C 2.099 178.688 176.600 -0.019 0.000 0.991 202 E CA 1.305 57.699 56.400 -0.009 0.000 0.799 202 E CB -0.071 29.622 29.700 -0.012 0.000 0.748 202 E HN 0.345 nan 8.360 nan 0.000 0.449 203 E N -0.410 119.784 120.200 -0.010 0.000 2.250 203 E HA -0.032 4.318 4.350 0.000 0.000 0.192 203 E C 0.786 177.370 176.600 -0.028 0.000 0.986 203 E CA 0.646 57.037 56.400 -0.015 0.000 0.849 203 E CB 0.305 30.016 29.700 0.018 0.000 0.797 203 E HN 0.280 nan 8.360 nan 0.000 0.482 204 G N 1.276 110.062 108.800 -0.023 0.000 2.182 204 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 204 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 204 G C 0.160 175.038 174.900 -0.037 0.000 1.042 204 G CA 0.541 45.629 45.100 -0.020 0.000 0.775 204 G HN 0.481 nan 8.290 nan 0.000 0.501 205 S N -1.502 114.159 115.700 -0.066 0.000 2.721 205 S HA 0.793 5.263 4.470 0.000 0.000 0.296 205 S C 0.536 175.100 174.600 -0.061 0.000 1.093 205 S CA -0.134 57.985 58.200 -0.135 0.000 0.959 205 S CB 0.827 63.855 63.200 -0.286 0.000 1.301 205 S HN 1.210 nan 8.310 nan 0.000 0.550 206 F N 0.555 120.441 119.950 -0.107 0.000 3.067 206 F HA -0.178 4.349 4.527 0.000 0.000 0.279 206 F C 0.791 176.586 175.800 -0.007 0.000 0.945 206 F CA 0.340 58.287 58.000 -0.088 0.000 0.948 206 F CB -2.511 36.294 39.000 -0.325 0.000 0.898 206 F HN 0.683 nan 8.300 nan 0.000 0.746 207 N N 0.045 118.821 118.700 0.126 0.000 2.571 207 N HA -0.112 4.628 4.740 0.000 0.000 0.189 207 N C 1.407 176.997 175.510 0.134 0.000 1.154 207 N CA 0.440 53.556 53.050 0.111 0.000 0.907 207 N CB -0.144 38.377 38.487 0.057 0.000 0.977 207 N HN 0.323 nan 8.380 nan 0.000 0.449 208 N N 0.519 119.327 118.700 0.180 0.000 2.362 208 N HA 0.008 4.748 4.740 0.000 0.000 0.204 208 N C -1.222 174.408 175.510 0.200 0.000 1.166 208 N CA 0.088 53.242 53.050 0.174 0.000 0.831 208 N CB 0.202 38.807 38.487 0.196 0.000 1.008 208 N HN -0.155 nan 8.380 nan 0.000 0.472 209 V N 0.394 120.437 119.914 0.215 0.000 3.049 209 V HA 0.511 4.631 4.120 0.000 0.000 0.309 209 V C -0.646 175.578 176.094 0.217 0.000 1.148 209 V CA -0.981 61.456 62.300 0.228 0.000 0.990 209 V CB 2.068 34.067 31.823 0.293 0.000 1.039 209 V HN -0.182 nan 8.190 nan 0.000 0.430 210 I N 1.563 122.263 120.570 0.217 0.000 2.569 210 I HA 0.984 5.154 4.170 0.000 0.000 0.296 210 I C 0.473 176.720 176.117 0.216 0.000 1.028 210 I CA 0.369 61.775 61.300 0.177 0.000 1.082 210 I CB 2.005 40.071 38.000 0.110 0.000 1.264 210 I HN 1.003 nan 8.210 nan 0.000 0.429 211 G N 0.000 108.893 108.800 0.155 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.129 45.100 0.048 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925