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 3hye_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.765 174.700 0.108 0.000 1.109 1 T CA 0.000 62.163 62.100 0.105 0.000 1.349 1 T CB 0.000 68.918 68.868 0.083 0.000 0.612 2 T N 2.645 117.251 114.554 0.087 0.000 3.031 2 T HA 0.732 5.082 4.350 0.000 0.000 0.305 2 T C -0.453 174.285 174.700 0.063 0.000 0.985 2 T CA -0.843 61.305 62.100 0.080 0.000 1.008 2 T CB 1.489 70.411 68.868 0.089 0.000 1.005 2 T HN 0.869 nan 8.240 nan 0.000 0.444 3 T N 2.051 116.638 114.554 0.055 0.000 2.893 3 T HA 0.856 5.206 4.350 0.000 0.000 0.293 3 T C -0.864 173.862 174.700 0.044 0.000 1.027 3 T CA -0.989 61.145 62.100 0.056 0.000 0.988 3 T CB 1.692 70.598 68.868 0.063 0.000 1.043 3 T HN 0.572 nan 8.240 nan 0.000 0.461 4 L N -0.846 120.411 121.223 0.057 0.000 2.479 4 L HA 1.044 5.384 4.340 0.000 0.000 0.255 4 L C -1.610 175.323 176.870 0.104 0.000 1.026 4 L CA -1.385 53.495 54.840 0.067 0.000 0.842 4 L CB 1.081 43.163 42.059 0.039 0.000 1.444 4 L HN 1.285 nan 8.230 nan 0.000 0.409 5 A N 1.811 124.725 122.820 0.157 0.000 2.513 5 A HA 0.826 5.146 4.320 0.000 0.000 0.296 5 A C -1.514 176.201 177.584 0.217 0.000 1.052 5 A CA -0.350 51.761 52.037 0.124 0.000 0.714 5 A CB 1.329 20.423 19.000 0.157 0.000 1.279 5 A HN 1.197 nan 8.150 nan 0.000 0.397 6 F N -0.345 119.669 119.950 0.107 0.000 2.613 6 F HA 0.852 5.379 4.527 0.000 0.000 0.310 6 F C -0.535 175.401 175.800 0.226 0.000 1.085 6 F CA -1.020 57.036 58.000 0.093 0.000 0.945 6 F CB 1.427 40.435 39.000 0.013 0.000 1.298 6 F HN 0.580 nan 8.300 nan 0.000 0.455 7 R N 2.405 123.223 120.500 0.529 0.000 2.404 7 R HA 0.756 5.096 4.340 0.000 0.000 0.291 7 R C -1.284 175.488 176.300 0.786 0.000 1.025 7 R CA -0.544 55.888 56.100 0.552 0.000 0.991 7 R CB 1.298 31.875 30.300 0.461 0.000 1.053 7 R HN 0.845 nan 8.270 nan 0.000 0.479 8 F N -1.002 118.934 119.950 -0.023 0.000 2.831 8 F HA 0.203 4.730 4.527 0.000 0.000 0.318 8 F C -0.885 174.053 175.800 -1.437 0.000 1.174 8 F CA -1.489 56.053 58.000 -0.763 0.000 0.918 8 F CB 1.048 39.929 39.000 -0.199 0.000 1.364 8 F HN 0.236 nan 8.300 nan 0.000 0.475 9 Q N 2.741 121.294 119.800 -2.078 0.000 2.604 9 Q HA -0.065 4.275 4.340 0.000 0.000 0.307 9 Q C 0.317 175.751 176.000 -0.943 0.000 1.208 9 Q CA 0.349 55.389 55.803 -1.271 0.000 1.059 9 Q CB 0.439 28.743 28.738 -0.724 0.000 1.127 9 Q HN 0.758 nan 8.270 nan 0.000 0.425 10 K N 2.418 122.868 120.400 0.083 0.000 2.683 10 K HA -0.194 4.126 4.320 0.000 0.000 0.195 10 K C 0.871 177.521 176.600 0.084 0.000 1.044 10 K CA 1.290 57.620 56.287 0.072 0.000 0.911 10 K CB -0.715 31.818 32.500 0.056 0.000 0.769 10 K HN 0.686 nan 8.250 nan 0.000 0.518 11 G N -0.689 107.672 108.800 -0.731 0.000 3.387 11 G HA2 0.685 4.645 3.960 0.000 0.000 0.194 11 G HA3 0.685 4.645 3.960 0.000 0.000 0.194 11 G C -0.853 174.181 174.900 0.224 0.000 1.417 11 G CA -0.730 44.360 45.100 -0.017 0.000 0.777 11 G HN 0.121 nan 8.290 nan 0.000 0.721 12 I N 0.893 121.756 120.570 0.488 0.000 2.619 12 I HA 0.377 4.547 4.170 0.000 0.000 0.292 12 I C -1.294 174.971 176.117 0.247 0.000 1.100 12 I CA -0.696 60.818 61.300 0.357 0.000 1.043 12 I CB 2.509 40.647 38.000 0.230 0.000 1.239 12 I HN 0.071 nan 8.210 nan 0.000 0.420 13 I N 6.235 126.640 120.570 -0.275 0.000 2.377 13 I HA 0.468 4.638 4.170 0.000 0.000 0.293 13 I C -0.181 175.760 176.117 -0.293 0.000 0.987 13 I CA -0.874 60.163 61.300 -0.437 0.000 1.185 13 I CB 1.737 39.076 38.000 -1.101 0.000 1.341 13 I HN 0.127 nan 8.210 nan 0.000 0.455 14 V N 5.220 125.117 119.914 -0.028 0.000 2.483 14 V HA 0.828 4.948 4.120 0.000 0.000 0.297 14 V C -0.080 176.084 176.094 0.118 0.000 1.027 14 V CA -0.598 61.728 62.300 0.043 0.000 0.855 14 V CB 1.703 33.564 31.823 0.064 0.000 0.995 14 V HN 0.893 nan 8.190 nan 0.000 0.424 15 A N 4.606 127.478 122.820 0.088 0.000 2.422 15 A HA 0.998 5.318 4.320 0.000 0.000 0.302 15 A C -0.839 176.805 177.584 0.100 0.000 1.041 15 A CA -0.550 51.553 52.037 0.111 0.000 0.708 15 A CB 2.150 21.194 19.000 0.072 0.000 1.257 15 A HN 1.637 nan 8.150 nan 0.000 0.414 16 V N -0.049 119.934 119.914 0.115 0.000 3.114 16 V HA 0.785 4.905 4.120 0.000 0.000 0.308 16 V C -0.639 175.506 176.094 0.085 0.000 1.168 16 V CA -0.650 61.704 62.300 0.090 0.000 1.015 16 V CB 1.928 33.801 31.823 0.083 0.000 1.050 16 V HN 1.036 nan 8.190 nan 0.000 0.433 17 D N 1.551 121.990 120.400 0.066 0.000 2.511 17 D HA 0.422 5.062 4.640 0.000 0.000 0.276 17 D C 0.379 176.708 176.300 0.047 0.000 1.220 17 D CA 0.172 54.204 54.000 0.053 0.000 1.077 17 D CB 1.890 42.716 40.800 0.043 0.000 1.126 17 D HN 1.181 nan 8.370 nan 0.000 0.583 18 S N -1.739 113.978 115.700 0.030 0.000 3.021 18 S HA 0.179 4.649 4.470 0.000 0.000 0.252 18 S C 0.252 174.851 174.600 -0.003 0.000 0.996 18 S CA -0.830 57.381 58.200 0.019 0.000 1.084 18 S CB 0.102 63.315 63.200 0.021 0.000 1.021 18 S HN 0.540 nan 8.310 nan 0.000 0.566 19 R N 1.256 121.755 120.500 -0.002 0.000 2.428 19 R HA 0.769 5.109 4.340 0.000 0.000 0.294 19 R C -0.916 175.370 176.300 -0.024 0.000 1.000 19 R CA -0.179 55.907 56.100 -0.024 0.000 0.960 19 R CB 1.178 31.468 30.300 -0.017 0.000 1.076 19 R HN 0.367 nan 8.270 nan 0.000 0.475 20 A N 2.500 125.285 122.820 -0.059 0.000 2.343 20 A HA 0.500 4.820 4.320 0.000 0.000 0.308 20 A C -0.901 176.620 177.584 -0.105 0.000 1.092 20 A CA -0.629 51.372 52.037 -0.061 0.000 0.751 20 A CB 1.525 20.495 19.000 -0.050 0.000 1.203 20 A HN 0.805 nan 8.150 nan 0.000 0.452 21 T N -0.947 113.551 114.554 -0.093 0.000 2.900 21 T HA 0.783 5.133 4.350 0.000 0.000 0.295 21 T C -0.528 174.125 174.700 -0.078 0.000 1.044 21 T CA -0.131 61.902 62.100 -0.112 0.000 0.995 21 T CB 1.861 70.650 68.868 -0.132 0.000 1.072 21 T HN 1.774 nan 8.240 nan 0.000 0.473 22 A N 1.866 124.706 122.820 0.032 0.000 2.483 22 A HA 0.859 5.179 4.320 0.000 0.000 0.308 22 A C 1.057 178.685 177.584 0.073 0.000 1.291 22 A CA 0.122 52.195 52.037 0.060 0.000 0.774 22 A CB -0.253 18.846 19.000 0.165 0.000 1.134 22 A HN 2.291 nan 8.150 nan 0.000 0.471 23 G N 2.365 111.141 108.800 -0.040 0.000 2.523 23 G HA2 -0.299 3.661 3.960 0.000 0.000 0.271 23 G HA3 -0.299 3.661 3.960 0.000 0.000 0.271 23 G C 0.561 175.485 174.900 0.040 0.000 1.146 23 G CA 0.397 45.496 45.100 -0.001 0.000 0.961 23 G HN 0.705 nan 8.290 nan 0.000 0.549 24 N N 0.469 119.252 118.700 0.138 0.000 2.280 24 N HA 0.086 4.826 4.740 0.000 0.000 0.192 24 N C 0.450 176.089 175.510 0.215 0.000 1.109 24 N CA 0.309 53.468 53.050 0.182 0.000 0.855 24 N CB 0.250 38.833 38.487 0.160 0.000 0.974 24 N HN 0.585 nan 8.380 nan 0.000 0.482 25 W N 2.252 123.557 121.300 0.009 0.000 2.311 25 W HA 0.235 4.895 4.660 0.000 0.000 0.310 25 W C -0.965 175.556 176.519 0.003 0.000 1.274 25 W CA -0.326 57.021 57.345 0.004 0.000 1.215 25 W CB 0.744 30.199 29.460 -0.008 0.000 1.227 25 W HN -0.378 nan 8.180 nan 0.000 0.523 26 V N 8.924 128.414 119.914 -0.706 0.000 2.322 26 V HA 0.061 4.181 4.120 0.000 0.000 0.258 26 V C 1.216 176.540 176.094 -1.283 0.000 1.074 26 V CA 0.455 62.325 62.300 -0.716 0.000 0.909 26 V CB 0.093 31.645 31.823 -0.452 0.000 1.090 26 V HN 0.807 nan 8.190 nan 0.000 0.486 27 A N 3.907 126.180 122.820 -0.911 0.000 1.930 27 A HA 0.120 4.440 4.320 0.000 0.000 0.217 27 A C 1.196 178.599 177.584 -0.302 0.000 1.175 27 A CA 1.411 53.125 52.037 -0.540 0.000 0.627 27 A CB 0.100 19.058 19.000 -0.071 0.000 0.815 27 A HN 0.774 nan 8.150 nan 0.000 0.443 28 S N -2.783 112.764 115.700 -0.256 0.000 2.552 28 S HA 0.440 4.910 4.470 0.000 0.000 0.272 28 S C -0.797 173.725 174.600 -0.130 0.000 1.150 28 S CA -0.569 57.539 58.200 -0.153 0.000 0.849 28 S CB 1.125 64.280 63.200 -0.075 0.000 1.113 28 S HN 0.228 nan 8.310 nan 0.000 0.458 29 Q N 1.329 121.072 119.800 -0.095 0.000 2.189 29 Q HA 0.168 4.508 4.340 0.000 0.000 0.223 29 Q C 0.285 176.262 176.000 -0.038 0.000 0.828 29 Q CA 0.396 56.157 55.803 -0.069 0.000 0.967 29 Q CB 1.250 29.945 28.738 -0.071 0.000 1.139 29 Q HN 0.835 nan 8.270 nan 0.000 0.497 30 T N -2.595 111.939 114.554 -0.033 0.000 3.533 30 T HA 0.411 4.761 4.350 0.000 0.000 0.275 30 T C 0.033 174.727 174.700 -0.010 0.000 1.000 30 T CA -0.271 61.820 62.100 -0.015 0.000 1.015 30 T CB 0.025 68.885 68.868 -0.013 0.000 1.153 30 T HN -0.230 nan 8.240 nan 0.000 0.504 31 V N 1.628 121.536 119.914 -0.010 0.000 2.644 31 V HA 0.508 4.628 4.120 0.000 0.000 0.295 31 V C 0.032 176.127 176.094 0.002 0.000 1.053 31 V CA -0.861 61.435 62.300 -0.007 0.000 0.987 31 V CB 1.428 33.245 31.823 -0.010 0.000 1.006 31 V HN 0.355 nan 8.190 nan 0.000 0.472 32 K N 3.151 123.549 120.400 -0.004 0.000 2.258 32 K HA 0.370 4.690 4.320 0.000 0.000 0.284 32 K C 0.383 176.980 176.600 -0.005 0.000 1.051 32 K CA 0.115 56.399 56.287 -0.005 0.000 0.923 32 K CB 0.633 33.116 32.500 -0.028 0.000 1.046 32 K HN 0.463 nan 8.250 nan 0.000 0.474 33 K N 1.019 121.423 120.400 0.007 0.000 2.387 33 K HA 0.202 4.522 4.320 0.000 0.000 0.203 33 K C -0.556 176.029 176.600 -0.026 0.000 1.030 33 K CA -0.065 56.223 56.287 0.003 0.000 1.099 33 K CB 0.925 33.440 32.500 0.025 0.000 0.863 33 K HN 0.170 nan 8.250 nan 0.000 0.529 34 V N 2.505 122.380 119.914 -0.064 0.000 2.487 34 V HA 0.334 4.454 4.120 0.000 0.000 0.298 34 V C -0.599 175.363 176.094 -0.219 0.000 1.028 34 V CA -0.886 61.304 62.300 -0.182 0.000 0.860 34 V CB 2.032 33.662 31.823 -0.321 0.000 0.991 34 V HN 0.081 nan 8.190 nan 0.000 0.427 35 I N 3.668 124.110 120.570 -0.215 0.000 2.377 35 I HA 0.389 4.559 4.170 0.000 0.000 0.293 35 I C 0.492 176.453 176.117 -0.260 0.000 0.987 35 I CA -0.429 60.763 61.300 -0.180 0.000 1.185 35 I CB 1.777 39.723 38.000 -0.090 0.000 1.341 35 I HN 0.701 nan 8.210 nan 0.000 0.455 36 E N 6.204 126.253 120.200 -0.251 0.000 1.856 36 E HA 0.154 4.504 4.350 0.000 0.000 0.263 36 E C 1.125 177.709 176.600 -0.026 0.000 1.137 36 E CA -0.329 55.928 56.400 -0.238 0.000 1.007 36 E CB 0.627 30.205 29.700 -0.204 0.000 1.117 36 E HN 0.377 nan 8.360 nan 0.000 0.438 37 I N 1.860 122.423 120.570 -0.012 0.000 2.145 37 I HA -0.293 3.877 4.170 0.000 0.000 0.244 37 I C 0.918 177.091 176.117 0.093 0.000 1.075 37 I CA 1.660 62.982 61.300 0.037 0.000 1.332 37 I CB -1.420 36.610 38.000 0.050 0.000 1.033 37 I HN 0.534 nan 8.210 nan 0.000 0.410 38 N N -2.474 116.340 118.700 0.191 0.000 3.261 38 N HA 0.193 4.933 4.740 0.000 0.000 0.248 38 N C -2.697 173.027 175.510 0.356 0.000 1.498 38 N CA -1.298 51.889 53.050 0.227 0.000 0.884 38 N CB 0.451 39.056 38.487 0.197 0.000 1.428 38 N HN -0.353 nan 8.380 nan 0.000 0.517 39 P HA -0.001 nan 4.420 nan 0.000 0.219 39 P C 0.004 176.922 177.300 -0.636 0.000 1.144 39 P CA 1.484 64.350 63.100 -0.391 0.000 0.806 39 P CB -0.099 31.224 31.700 -0.627 0.000 0.771 40 F N -2.957 117.053 119.950 0.100 0.000 2.724 40 F HA 0.254 4.781 4.527 0.000 0.000 0.306 40 F C 0.918 176.882 175.800 0.273 0.000 1.100 40 F CA -0.159 57.923 58.000 0.137 0.000 1.255 40 F CB 0.269 39.309 39.000 0.067 0.000 1.072 40 F HN -0.291 nan 8.300 nan 0.000 0.589 41 L N 1.834 123.327 121.223 0.450 0.000 2.362 41 L HA 0.562 4.902 4.340 0.000 0.000 0.275 41 L C -0.805 176.162 176.870 0.162 0.000 0.998 41 L CA -0.578 54.435 54.840 0.288 0.000 0.820 41 L CB 2.358 44.533 42.059 0.194 0.000 1.270 41 L HN -0.098 nan 8.230 nan 0.000 0.415 42 L N 1.895 123.148 121.223 0.050 0.000 2.342 42 L HA 0.818 5.158 4.340 0.000 0.000 0.271 42 L C 0.095 176.910 176.870 -0.093 0.000 1.008 42 L CA -0.595 54.147 54.840 -0.163 0.000 0.818 42 L CB 2.226 44.099 42.059 -0.310 0.000 1.296 42 L HN 0.685 nan 8.230 nan 0.000 0.427 43 G N 0.067 108.784 108.800 -0.139 0.000 2.617 43 G HA2 0.603 4.563 3.960 0.000 0.000 0.306 43 G HA3 0.603 4.563 3.960 0.000 0.000 0.306 43 G C -0.621 174.226 174.900 -0.088 0.000 1.360 43 G CA -0.334 44.725 45.100 -0.067 0.000 0.983 43 G HN 0.506 nan 8.290 nan 0.000 0.496 44 T N -0.526 114.005 114.554 -0.039 0.000 2.934 44 T HA 0.742 5.092 4.350 0.000 0.000 0.283 44 T C 0.153 174.852 174.700 -0.002 0.000 1.005 44 T CA -0.754 61.332 62.100 -0.024 0.000 1.041 44 T CB 1.616 70.492 68.868 0.014 0.000 1.042 44 T HN 0.365 nan 8.240 nan 0.000 0.505 45 M N 1.829 121.433 119.600 0.007 0.000 2.253 45 M HA 0.674 5.154 4.480 0.000 0.000 0.314 45 M C -0.721 175.599 176.300 0.034 0.000 1.019 45 M CA -0.878 54.434 55.300 0.019 0.000 0.932 45 M CB 2.190 34.798 32.600 0.013 0.000 1.606 45 M HN 0.946 nan 8.290 nan 0.000 0.430 46 A N 2.210 125.056 122.820 0.042 0.000 2.486 46 A HA 0.986 5.306 4.320 0.000 0.000 0.300 46 A C 0.133 177.746 177.584 0.048 0.000 1.048 46 A CA 0.159 52.228 52.037 0.054 0.000 0.696 46 A CB 1.513 20.559 19.000 0.078 0.000 1.278 46 A HN 1.173 nan 8.150 nan 0.000 0.405 47 G N 0.788 109.614 108.800 0.043 0.000 2.754 47 G HA2 0.310 4.270 3.960 0.000 0.000 0.241 47 G HA3 0.310 4.270 3.960 0.000 0.000 0.241 47 G C 0.708 175.621 174.900 0.021 0.000 1.281 47 G CA 0.119 45.239 45.100 0.034 0.000 0.971 47 G HN 2.203 nan 8.290 nan 0.000 0.569 48 G N 0.496 109.309 108.800 0.022 0.000 2.351 48 G HA2 0.657 4.617 3.960 0.000 0.000 0.287 48 G HA3 0.657 4.617 3.960 0.000 0.000 0.287 48 G C 1.107 176.020 174.900 0.022 0.000 1.159 48 G CA 1.314 46.424 45.100 0.016 0.000 0.929 48 G HN 1.809 nan 8.290 nan 0.000 0.435 49 A N 3.375 126.203 122.820 0.014 0.000 1.883 49 A HA 0.055 4.375 4.320 0.000 0.000 0.217 49 A C 2.766 180.362 177.584 0.020 0.000 1.186 49 A CA 2.474 54.520 52.037 0.015 0.000 0.624 49 A CB -0.654 18.351 19.000 0.008 0.000 0.822 49 A HN 1.172 nan 8.150 nan 0.000 0.444 50 A N -0.114 122.711 122.820 0.008 0.000 1.877 50 A HA -0.185 4.135 4.320 0.000 0.000 0.216 50 A C 1.805 179.400 177.584 0.019 0.000 1.186 50 A CA 1.931 53.967 52.037 -0.002 0.000 0.620 50 A CB -0.675 18.297 19.000 -0.046 0.000 0.822 50 A HN 0.473 nan 8.150 nan 0.000 0.443 51 D N -0.267 120.154 120.400 0.035 0.000 2.104 51 D HA -0.144 4.496 4.640 0.000 0.000 0.194 51 D C 2.113 178.535 176.300 0.203 0.000 0.994 51 D CA 1.600 55.676 54.000 0.127 0.000 0.830 51 D CB -0.737 40.132 40.800 0.115 0.000 0.959 51 D HN 0.455 nan 8.370 nan 0.000 0.452 52 C N 0.436 119.812 119.300 0.126 0.000 2.436 52 C HA -0.101 4.359 4.460 0.000 0.000 0.277 52 C C 2.735 177.787 174.990 0.102 0.000 1.241 52 C CA 0.423 59.512 59.018 0.117 0.000 1.721 52 C CB -0.948 26.830 27.740 0.063 0.000 2.043 52 C HN 0.415 nan 8.230 nan 0.000 0.472 53 Q N -0.610 119.228 119.800 0.063 0.000 2.077 53 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 53 Q C 2.020 178.031 176.000 0.019 0.000 0.989 53 Q CA 1.993 57.815 55.803 0.033 0.000 0.853 53 Q CB -0.290 28.463 28.738 0.025 0.000 0.907 53 Q HN 0.733 nan 8.270 nan 0.000 0.418 54 F N -0.964 118.895 119.950 -0.153 0.000 2.060 54 F HA -0.197 4.330 4.527 0.000 0.000 0.295 54 F C 1.448 177.057 175.800 -0.320 0.000 1.120 54 F CA 1.670 59.475 58.000 -0.325 0.000 1.205 54 F CB -0.374 38.279 39.000 -0.579 0.000 0.986 54 F HN 0.146 nan 8.300 nan 0.000 0.470 55 W N 0.662 122.065 121.300 0.171 0.000 2.467 55 W HA -0.033 4.627 4.660 -0.000 0.000 0.275 55 W C 2.279 178.911 176.519 0.189 0.000 1.239 55 W CA 0.831 58.256 57.345 0.134 0.000 1.266 55 W CB -0.313 29.181 29.460 0.056 0.000 1.112 55 W HN 0.055 nan 8.180 nan 0.000 0.576 56 E N -0.567 119.786 120.200 0.255 0.000 2.158 56 E HA -0.108 4.242 4.350 0.000 0.000 0.191 56 E C 1.952 178.604 176.600 0.087 0.000 0.982 56 E CA 1.400 57.900 56.400 0.165 0.000 0.823 56 E CB -0.131 29.621 29.700 0.085 0.000 0.766 56 E HN 0.146 nan 8.360 nan 0.000 0.468 57 T N 0.362 114.924 114.554 0.013 0.000 2.770 57 T HA -0.169 4.181 4.350 0.000 0.000 0.263 57 T C 1.246 175.927 174.700 -0.032 0.000 1.039 57 T CA 1.040 63.108 62.100 -0.053 0.000 1.142 57 T CB -0.404 68.380 68.868 -0.140 0.000 0.868 57 T HN 0.399 nan 8.240 nan 0.000 0.435 58 W N 2.072 123.218 121.300 -0.256 0.000 2.321 58 W HA -0.156 4.504 4.660 0.000 0.000 0.306 58 W C 1.857 178.367 176.519 -0.015 0.000 1.217 58 W CA 0.708 57.944 57.345 -0.180 0.000 1.257 58 W CB -0.671 28.677 29.460 -0.187 0.000 1.145 58 W HN 0.158 nan 8.180 nan 0.000 0.509 59 L N 1.681 122.983 121.223 0.133 0.000 2.013 59 L HA -0.032 4.308 4.340 0.000 0.000 0.212 59 L C 2.435 179.192 176.870 -0.188 0.000 1.073 59 L CA 2.801 57.591 54.840 -0.083 0.000 0.753 59 L CB -1.572 40.553 42.059 0.110 0.000 0.890 59 L HN 0.134 nan 8.230 nan 0.000 0.432 60 G N -1.605 107.138 108.800 -0.094 0.000 2.440 60 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 60 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 60 G C 1.590 176.413 174.900 -0.128 0.000 1.154 60 G CA 0.978 46.032 45.100 -0.076 0.000 0.767 60 G HN 0.502 nan 8.290 nan 0.000 0.552 61 S N 0.308 115.892 115.700 -0.193 0.000 2.383 61 S HA -0.120 4.350 4.470 0.000 0.000 0.229 61 S C 2.467 176.908 174.600 -0.264 0.000 1.030 61 S CA 1.290 59.365 58.200 -0.209 0.000 1.002 61 S CB -0.160 62.902 63.200 -0.230 0.000 0.829 61 S HN 0.359 nan 8.310 nan 0.000 0.467 62 Q N 0.249 119.789 119.800 -0.434 0.000 2.123 62 Q HA 0.036 4.376 4.340 0.000 0.000 0.199 62 Q C 2.517 178.402 176.000 -0.191 0.000 0.966 62 Q CA 0.805 56.369 55.803 -0.397 0.000 0.845 62 Q CB -0.983 27.359 28.738 -0.660 0.000 0.907 62 Q HN 0.551 nan 8.270 nan 0.000 0.439 63 C N 0.715 119.918 119.300 -0.162 0.000 2.432 63 C HA -0.101 4.359 4.460 0.000 0.000 0.277 63 C C 2.824 177.813 174.990 -0.002 0.000 1.249 63 C CA 0.882 59.854 59.018 -0.077 0.000 1.725 63 C CB -0.748 26.956 27.740 -0.060 0.000 2.028 63 C HN 0.460 nan 8.230 nan 0.000 0.477 64 R N 0.867 121.354 120.500 -0.023 0.000 2.091 64 R HA -0.076 4.264 4.340 0.000 0.000 0.238 64 R C 1.831 178.133 176.300 0.004 0.000 1.136 64 R CA 1.631 57.732 56.100 0.001 0.000 0.959 64 R CB -1.058 29.234 30.300 -0.014 0.000 0.856 64 R HN 0.305 nan 8.270 nan 0.000 0.437 65 L N 0.237 121.448 121.223 -0.019 0.000 2.083 65 L HA -0.126 4.214 4.340 0.000 0.000 0.209 65 L C 2.190 179.068 176.870 0.012 0.000 1.083 65 L CA 2.251 57.081 54.840 -0.016 0.000 0.752 65 L CB -1.182 40.853 42.059 -0.041 0.000 0.899 65 L HN 0.445 nan 8.230 nan 0.000 0.433 66 H N -0.307 118.725 119.070 -0.063 0.000 2.321 66 H HA -0.130 4.426 4.556 0.000 0.000 0.300 66 H C 2.060 177.363 175.328 -0.041 0.000 1.087 66 H CA 2.038 58.055 56.048 -0.051 0.000 1.319 66 H CB 0.235 29.963 29.762 -0.057 0.000 1.379 66 H HN 0.427 nan 8.280 nan 0.000 0.501 67 E N 0.077 120.336 120.200 0.098 0.000 2.150 67 E HA -0.130 4.220 4.350 0.000 0.000 0.193 67 E C 2.258 178.835 176.600 -0.037 0.000 0.985 67 E CA 0.957 57.377 56.400 0.032 0.000 0.814 67 E CB 0.062 29.797 29.700 0.059 0.000 0.752 67 E HN 0.512 nan 8.360 nan 0.000 0.466 68 L N 0.151 121.354 121.223 -0.033 0.000 2.109 68 L HA -0.118 4.222 4.340 0.000 0.000 0.207 68 L C 2.593 179.424 176.870 -0.065 0.000 1.086 68 L CA 0.892 55.709 54.840 -0.038 0.000 0.760 68 L CB -0.092 41.952 42.059 -0.025 0.000 0.910 68 L HN -0.022 nan 8.230 nan 0.000 0.437 69 R N -0.249 120.193 120.500 -0.097 0.000 2.062 69 R HA -0.077 4.263 4.340 0.000 0.000 0.229 69 R C 1.678 177.884 176.300 -0.155 0.000 1.128 69 R CA 1.006 57.035 56.100 -0.118 0.000 0.960 69 R CB 0.157 30.379 30.300 -0.130 0.000 0.855 69 R HN 0.156 nan 8.270 nan 0.000 0.432 70 E N 0.268 120.318 120.200 -0.250 0.000 2.474 70 E HA 0.033 4.383 4.350 0.000 0.000 0.195 70 E C -0.326 176.192 176.600 -0.137 0.000 1.039 70 E CA 0.021 56.279 56.400 -0.236 0.000 0.881 70 E CB 0.537 29.981 29.700 -0.427 0.000 0.970 70 E HN 0.108 nan 8.360 nan 0.000 0.486 71 K N 1.409 121.749 120.400 -0.101 0.000 3.177 71 K HA -0.245 4.075 4.320 0.000 0.000 0.266 71 K C -0.146 176.424 176.600 -0.049 0.000 0.937 71 K CA 1.011 57.262 56.287 -0.060 0.000 0.702 71 K CB -1.032 31.440 32.500 -0.047 0.000 1.365 71 K HN 0.258 nan 8.250 nan 0.000 0.466 72 E N -0.216 119.957 120.200 -0.044 0.000 2.422 72 E HA 0.174 4.524 4.350 0.000 0.000 0.289 72 E C -1.081 175.534 176.600 0.026 0.000 0.985 72 E CA -0.937 55.452 56.400 -0.020 0.000 0.812 72 E CB 1.174 30.867 29.700 -0.011 0.000 1.226 72 E HN 0.249 nan 8.360 nan 0.000 0.419 73 R N 3.629 124.110 120.500 -0.032 0.000 2.537 73 R HA 0.075 4.415 4.340 0.000 0.000 0.281 73 R C 0.132 176.437 176.300 0.010 0.000 0.988 73 R CA 0.155 56.214 56.100 -0.068 0.000 1.077 73 R CB 0.259 30.430 30.300 -0.215 0.000 0.932 73 R HN 0.568 nan 8.270 nan 0.000 0.409 74 I N 3.445 124.009 120.570 -0.011 0.000 2.696 74 I HA 0.007 4.177 4.170 0.000 0.000 0.284 74 I C 0.088 176.139 176.117 -0.109 0.000 1.129 74 I CA 0.323 61.520 61.300 -0.171 0.000 1.410 74 I CB 0.952 38.741 38.000 -0.352 0.000 1.399 74 I HN 0.809 nan 8.210 nan 0.000 0.579 75 S N 5.350 120.984 115.700 -0.110 0.000 2.601 75 S HA 0.207 4.677 4.470 0.000 0.000 0.271 75 S C 1.024 175.613 174.600 -0.019 0.000 1.305 75 S CA -0.788 57.397 58.200 -0.025 0.000 1.022 75 S CB 1.681 64.882 63.200 0.002 0.000 0.940 75 S HN 0.536 nan 8.310 nan 0.000 0.525 76 V N 2.302 122.260 119.914 0.073 0.000 2.407 76 V HA -0.159 3.961 4.120 0.000 0.000 0.248 76 V C 2.926 179.031 176.094 0.018 0.000 1.055 76 V CA 2.204 64.577 62.300 0.122 0.000 1.049 76 V CB -1.830 30.154 31.823 0.268 0.000 0.662 76 V HN 1.025 nan 8.190 nan 0.000 0.455 77 A N 0.200 123.045 122.820 0.042 0.000 1.883 77 A HA -0.136 4.184 4.320 0.000 0.000 0.217 77 A C 2.415 179.829 177.584 -0.283 0.000 1.186 77 A CA 2.242 54.152 52.037 -0.212 0.000 0.624 77 A CB -0.750 18.269 19.000 0.033 0.000 0.822 77 A HN 0.575 nan 8.150 nan 0.000 0.444 78 A N -0.523 122.200 122.820 -0.162 0.000 1.929 78 A HA 0.296 4.616 4.320 0.000 0.000 0.216 78 A C 2.462 179.933 177.584 -0.187 0.000 1.176 78 A CA 1.732 53.666 52.037 -0.171 0.000 0.628 78 A CB -0.859 18.032 19.000 -0.183 0.000 0.816 78 A HN 0.983 nan 8.150 nan 0.000 0.444 79 A N 0.448 123.162 122.820 -0.176 0.000 1.898 79 A HA -0.073 4.247 4.320 0.000 0.000 0.216 79 A C 2.520 180.034 177.584 -0.116 0.000 1.181 79 A CA 2.227 54.182 52.037 -0.136 0.000 0.620 79 A CB -0.939 18.010 19.000 -0.085 0.000 0.819 79 A HN 0.954 nan 8.150 nan 0.000 0.442 80 S N -0.335 115.257 115.700 -0.180 0.000 2.383 80 S HA -0.158 4.312 4.470 0.000 0.000 0.227 80 S C 1.895 176.376 174.600 -0.198 0.000 1.026 80 S CA 1.589 59.664 58.200 -0.208 0.000 0.981 80 S CB -0.310 62.633 63.200 -0.429 0.000 0.818 80 S HN 0.555 nan 8.310 nan 0.000 0.472 81 K N 0.597 120.860 120.400 -0.229 0.000 2.217 81 K HA 0.174 4.494 4.320 0.000 0.000 0.202 81 K C 1.968 178.534 176.600 -0.058 0.000 1.051 81 K CA 0.941 57.137 56.287 -0.152 0.000 0.952 81 K CB -0.207 32.202 32.500 -0.152 0.000 0.736 81 K HN 0.423 nan 8.250 nan 0.000 0.453 82 I N 0.838 121.386 120.570 -0.037 0.000 2.179 82 I HA -0.275 3.895 4.170 0.000 0.000 0.242 82 I C 2.252 178.466 176.117 0.162 0.000 1.088 82 I CA 0.873 62.204 61.300 0.051 0.000 1.357 82 I CB -0.380 37.616 38.000 -0.007 0.000 1.051 82 I HN 0.236 nan 8.210 nan 0.000 0.409 83 L N 0.440 121.742 121.223 0.131 0.000 2.027 83 L HA -0.173 4.167 4.340 0.000 0.000 0.206 83 L C 2.714 179.608 176.870 0.041 0.000 1.074 83 L CA 1.882 56.822 54.840 0.167 0.000 0.745 83 L CB -0.743 41.388 42.059 0.119 0.000 0.898 83 L HN 0.087 nan 8.230 nan 0.000 0.433 84 S N -0.290 115.405 115.700 -0.009 0.000 2.359 84 S HA -0.265 4.205 4.470 0.000 0.000 0.223 84 S C 1.846 176.449 174.600 0.005 0.000 1.039 84 S CA 2.151 60.330 58.200 -0.034 0.000 1.042 84 S CB -0.562 62.594 63.200 -0.073 0.000 0.915 84 S HN 0.720 nan 8.310 nan 0.000 0.439 85 N N 0.825 119.535 118.700 0.017 0.000 2.244 85 N HA -0.047 4.693 4.740 0.000 0.000 0.183 85 N C 1.817 177.366 175.510 0.066 0.000 1.016 85 N CA 0.947 54.029 53.050 0.054 0.000 0.866 85 N CB -0.173 38.339 38.487 0.042 0.000 0.980 85 N HN 0.286 nan 8.380 nan 0.000 0.430 86 L N 1.299 122.534 121.223 0.021 0.000 2.005 86 L HA -0.086 4.254 4.340 0.000 0.000 0.207 86 L C 2.044 178.810 176.870 -0.174 0.000 1.072 86 L CA 1.573 56.337 54.840 -0.125 0.000 0.744 86 L CB -0.946 40.932 42.059 -0.302 0.000 0.895 86 L HN 0.013 nan 8.230 nan 0.000 0.433 87 V N -0.328 119.463 119.914 -0.205 0.000 2.392 87 V HA -0.356 3.764 4.120 0.000 0.000 0.249 87 V C 2.415 178.500 176.094 -0.016 0.000 1.059 87 V CA 2.121 64.313 62.300 -0.181 0.000 1.051 87 V CB -0.741 30.991 31.823 -0.152 0.000 0.658 87 V HN 0.587 nan 8.190 nan 0.000 0.455 88 Y N 0.071 120.319 120.300 -0.086 0.000 2.293 88 Y HA -0.226 4.324 4.550 0.000 0.000 0.291 88 Y C 2.653 178.509 175.900 -0.072 0.000 1.137 88 Y CA 1.504 59.567 58.100 -0.063 0.000 1.202 88 Y CB 0.088 38.515 38.460 -0.054 0.000 0.990 88 Y HN 0.237 nan 8.280 nan 0.000 0.537 89 Q N -0.744 118.993 119.800 -0.104 0.000 2.226 89 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 89 Q C 1.344 177.109 176.000 -0.391 0.000 0.975 89 Q CA 1.554 57.201 55.803 -0.260 0.000 0.866 89 Q CB -0.465 28.115 28.738 -0.263 0.000 0.915 89 Q HN 0.682 nan 8.270 nan 0.000 0.440 90 Y N 0.370 120.509 120.300 -0.268 0.000 2.466 90 Y HA 0.116 4.666 4.550 0.000 0.000 0.272 90 Y C 0.722 176.495 175.900 -0.211 0.000 1.169 90 Y CA -0.287 57.675 58.100 -0.229 0.000 1.285 90 Y CB 0.302 38.613 38.460 -0.248 0.000 1.078 90 Y HN -0.131 nan 8.280 nan 0.000 0.523 91 K N 0.626 120.928 120.400 -0.164 0.000 2.473 91 K HA 0.055 4.375 4.320 0.000 0.000 0.277 91 K C 1.178 177.703 176.600 -0.125 0.000 1.052 91 K CA 1.368 57.552 56.287 -0.171 0.000 1.114 91 K CB -0.294 32.003 32.500 -0.337 0.000 0.869 91 K HN 0.560 nan 8.250 nan 0.000 0.481 92 G N 2.453 111.215 108.800 -0.064 0.000 2.234 92 G HA2 -0.334 3.626 3.960 0.000 0.000 0.235 92 G HA3 -0.334 3.626 3.960 0.000 0.000 0.235 92 G C 0.823 175.709 174.900 -0.023 0.000 0.997 92 G CA 0.325 45.398 45.100 -0.046 0.000 0.623 92 G HN 0.758 nan 8.290 nan 0.000 0.514 93 A N 0.125 122.944 122.820 -0.003 0.000 2.119 93 A HA 0.516 4.836 4.320 0.000 0.000 0.217 93 A C 2.587 180.185 177.584 0.022 0.000 1.153 93 A CA 2.366 54.420 52.037 0.028 0.000 0.692 93 A CB -0.460 18.606 19.000 0.109 0.000 0.799 93 A HN 2.527 nan 8.150 nan 0.000 0.458 94 G N -1.830 106.976 108.800 0.010 0.000 2.159 94 G HA2 -0.136 3.824 3.960 0.000 0.000 0.170 94 G HA3 -0.136 3.824 3.960 0.000 0.000 0.170 94 G C 0.047 174.944 174.900 -0.006 0.000 1.007 94 G CA -0.076 45.025 45.100 0.001 0.000 0.672 94 G HN 0.335 nan 8.290 nan 0.000 0.507 95 L N 1.120 122.334 121.223 -0.014 0.000 2.483 95 L HA 0.497 4.837 4.340 0.000 0.000 0.276 95 L C 0.786 177.648 176.870 -0.012 0.000 1.213 95 L CA 0.489 55.311 54.840 -0.030 0.000 0.843 95 L CB 1.386 43.394 42.059 -0.085 0.000 1.107 95 L HN 0.213 nan 8.230 nan 0.000 0.487 96 S N 5.371 121.071 115.700 0.001 0.000 2.745 96 S HA 0.682 5.152 4.470 0.000 0.000 0.283 96 S C -0.660 173.951 174.600 0.018 0.000 1.170 96 S CA -0.785 57.421 58.200 0.010 0.000 1.119 96 S CB 0.296 63.502 63.200 0.011 0.000 1.035 96 S HN 0.535 nan 8.310 nan 0.000 0.483 97 M N 2.910 122.516 119.600 0.011 0.000 2.322 97 M HA 0.626 5.106 4.480 0.000 0.000 0.285 97 M C -0.541 175.751 176.300 -0.014 0.000 1.119 97 M CA -0.853 54.453 55.300 0.010 0.000 0.953 97 M CB 1.504 34.114 32.600 0.017 0.000 1.701 97 M HN 0.517 nan 8.290 nan 0.000 0.479 98 G N 1.258 110.064 108.800 0.010 0.000 2.574 98 G HA2 0.638 4.598 3.960 0.000 0.000 0.306 98 G HA3 0.638 4.598 3.960 0.000 0.000 0.306 98 G C -1.384 173.511 174.900 -0.008 0.000 1.334 98 G CA -0.357 44.758 45.100 0.024 0.000 0.954 98 G HN 0.758 nan 8.290 nan 0.000 0.500 99 T N 1.332 115.804 114.554 -0.137 0.000 2.903 99 T HA 0.661 5.011 4.350 0.000 0.000 0.299 99 T C -0.821 173.826 174.700 -0.087 0.000 1.093 99 T CA -0.497 61.554 62.100 -0.082 0.000 1.002 99 T CB 1.511 70.333 68.868 -0.077 0.000 1.127 99 T HN 0.340 nan 8.240 nan 0.000 0.488 100 M N 3.984 123.586 119.600 0.003 0.000 2.190 100 M HA 0.554 5.034 4.480 0.000 0.000 0.312 100 M C -1.226 175.110 176.300 0.060 0.000 0.990 100 M CA -0.577 54.752 55.300 0.049 0.000 0.927 100 M CB 1.491 34.161 32.600 0.117 0.000 1.571 100 M HN 0.333 nan 8.290 nan 0.000 0.427 101 I N 3.271 123.900 120.570 0.098 0.000 2.312 101 I HA 0.365 4.535 4.170 0.000 0.000 0.290 101 I C -0.740 175.480 176.117 0.172 0.000 1.008 101 I CA -0.762 60.606 61.300 0.114 0.000 1.226 101 I CB 0.600 38.664 38.000 0.107 0.000 1.371 101 I HN 0.653 nan 8.210 nan 0.000 0.468 102 C N 4.863 124.246 119.300 0.137 0.000 2.408 102 C HA 0.962 5.422 4.460 0.000 0.000 0.321 102 C C 0.638 175.744 174.990 0.194 0.000 1.245 102 C CA -0.552 58.565 59.018 0.165 0.000 1.523 102 C CB 0.863 28.683 27.740 0.133 0.000 2.178 102 C HN 0.992 nan 8.230 nan 0.000 0.488 103 G N 0.847 109.781 108.800 0.224 0.000 2.660 103 G HA2 0.612 4.572 3.960 0.000 0.000 0.290 103 G HA3 0.612 4.572 3.960 0.000 0.000 0.290 103 G C -2.363 172.719 174.900 0.304 0.000 1.432 103 G CA -0.213 45.050 45.100 0.270 0.000 0.807 103 G HN 0.516 nan 8.290 nan 0.000 0.485 104 Y N 1.417 121.825 120.300 0.179 0.000 2.445 104 Y HA 0.491 5.041 4.550 0.000 0.000 0.332 104 Y C 0.953 176.922 175.900 0.114 0.000 1.037 104 Y CA -0.615 57.573 58.100 0.146 0.000 1.296 104 Y CB 1.210 39.754 38.460 0.140 0.000 1.099 104 Y HN 0.819 nan 8.280 nan 0.000 0.496 105 T N -0.640 114.154 114.554 0.400 0.000 3.587 105 T HA 0.150 4.500 4.350 0.000 0.000 0.221 105 T C 0.898 175.739 174.700 0.236 0.000 0.921 105 T CA 1.030 63.261 62.100 0.218 0.000 1.426 105 T CB -0.025 68.913 68.868 0.117 0.000 1.340 105 T HN 0.499 nan 8.240 nan 0.000 0.423 106 E N 1.028 121.293 120.200 0.107 0.000 4.361 106 E HA -0.274 4.076 4.350 0.000 0.000 0.215 106 E C 1.097 177.746 176.600 0.081 0.000 0.799 106 E CA 1.373 57.831 56.400 0.096 0.000 1.186 106 E CB -2.064 27.703 29.700 0.111 0.000 1.631 106 E HN 1.232 nan 8.360 nan 0.000 0.381 107 G N 0.266 109.145 108.800 0.131 0.000 2.632 107 G HA2 -0.213 3.747 3.960 0.000 0.000 0.224 107 G HA3 -0.213 3.747 3.960 0.000 0.000 0.224 107 G C -2.690 172.011 174.900 -0.331 0.000 1.341 107 G CA -0.441 44.655 45.100 -0.007 0.000 0.880 107 G HN 0.096 nan 8.290 nan 0.000 0.566 108 P HA 0.415 nan 4.420 nan 0.000 0.267 108 P C -0.235 177.015 177.300 -0.084 0.000 1.209 108 P CA 0.592 63.406 63.100 -0.477 0.000 0.763 108 P CB 1.004 32.483 31.700 -0.369 0.000 0.816 109 T N 4.318 118.885 114.554 0.022 0.000 2.916 109 T HA 0.611 4.961 4.350 0.000 0.000 0.298 109 T C -0.320 174.444 174.700 0.107 0.000 1.031 109 T CA -0.342 61.792 62.100 0.056 0.000 0.993 109 T CB 0.794 69.720 68.868 0.096 0.000 1.045 109 T HN 0.146 nan 8.240 nan 0.000 0.454 110 I N 2.639 123.243 120.570 0.057 0.000 2.498 110 I HA 0.468 4.638 4.170 0.000 0.000 0.290 110 I C -1.442 174.719 176.117 0.073 0.000 1.032 110 I CA -0.960 60.435 61.300 0.160 0.000 1.073 110 I CB 1.882 40.050 38.000 0.279 0.000 1.251 110 I HN 0.580 nan 8.210 nan 0.000 0.426 111 Y N 4.992 125.396 120.300 0.173 0.000 2.350 111 Y HA 0.335 4.885 4.550 0.000 0.000 0.338 111 Y C -0.490 175.377 175.900 -0.055 0.000 0.961 111 Y CA -0.661 57.495 58.100 0.094 0.000 1.100 111 Y CB 1.782 40.270 38.460 0.047 0.000 1.179 111 Y HN 0.430 nan 8.280 nan 0.000 0.454 112 Y N 3.772 123.909 120.300 -0.272 0.000 2.336 112 Y HA 0.628 5.178 4.550 0.000 0.000 0.335 112 Y C -1.261 174.538 175.900 -0.168 0.000 1.046 112 Y CA -0.840 56.962 58.100 -0.497 0.000 1.198 112 Y CB 0.715 38.460 38.460 -1.192 0.000 1.182 112 Y HN 0.340 nan 8.280 nan 0.000 0.502 113 V N 7.415 126.872 119.914 -0.761 0.000 2.525 113 V HA 0.297 4.417 4.120 0.000 0.000 0.299 113 V C -1.056 174.646 176.094 -0.652 0.000 1.034 113 V CA -0.757 61.211 62.300 -0.553 0.000 0.863 113 V CB 1.582 33.268 31.823 -0.228 0.000 0.999 113 V HN 0.880 nan 8.190 nan 0.000 0.423 114 D N 2.506 122.577 120.400 -0.548 0.000 2.414 114 D HA 0.349 4.989 4.640 0.000 0.000 0.241 114 D C 1.026 177.252 176.300 -0.123 0.000 1.008 114 D CA -0.192 53.626 54.000 -0.304 0.000 1.001 114 D CB 1.600 42.294 40.800 -0.178 0.000 1.277 114 D HN 0.349 nan 8.370 nan 0.000 0.538 115 S N -0.971 114.691 115.700 -0.064 0.000 2.595 115 S HA -0.103 4.367 4.470 0.000 0.000 0.235 115 S C 0.629 175.228 174.600 -0.003 0.000 0.974 115 S CA 0.359 58.536 58.200 -0.039 0.000 0.942 115 S CB -0.328 62.854 63.200 -0.030 0.000 0.766 115 S HN 0.434 nan 8.310 nan 0.000 0.536 116 D N 1.335 121.747 120.400 0.020 0.000 2.347 116 D HA 0.235 4.875 4.640 0.000 0.000 0.213 116 D C 1.582 177.947 176.300 0.107 0.000 0.985 116 D CA 0.947 54.981 54.000 0.057 0.000 0.879 116 D CB 0.002 40.845 40.800 0.071 0.000 0.919 116 D HN 0.591 nan 8.370 nan 0.000 0.526 117 G N -0.045 108.807 108.800 0.087 0.000 2.176 117 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 117 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 117 G C 0.531 175.452 174.900 0.036 0.000 0.986 117 G CA 0.164 45.346 45.100 0.135 0.000 0.643 117 G HN 0.280 nan 8.290 nan 0.000 0.522 118 T N 0.773 115.345 114.554 0.029 0.000 2.870 118 T HA 0.480 4.830 4.350 0.000 0.000 0.300 118 T C 0.389 175.082 174.700 -0.010 0.000 0.989 118 T CA 0.484 62.612 62.100 0.046 0.000 1.139 118 T CB 1.261 70.217 68.868 0.147 0.000 0.920 118 T HN 0.564 nan 8.240 nan 0.000 0.537 119 R N 3.515 124.041 120.500 0.043 0.000 2.473 119 R HA 0.548 4.888 4.340 0.000 0.000 0.303 119 R C -1.662 174.754 176.300 0.194 0.000 1.002 119 R CA -0.554 55.586 56.100 0.065 0.000 0.884 119 R CB 0.517 30.825 30.300 0.013 0.000 1.173 119 R HN 0.560 nan 8.270 nan 0.000 0.464 120 L N 4.016 125.398 121.223 0.264 0.000 2.381 120 L HA 0.498 4.838 4.340 0.000 0.000 0.274 120 L C -0.522 176.532 176.870 0.307 0.000 0.988 120 L CA -0.927 54.093 54.840 0.300 0.000 0.824 120 L CB 2.224 44.477 42.059 0.323 0.000 1.263 120 L HN 0.528 nan 8.230 nan 0.000 0.410 121 K N 1.744 122.251 120.400 0.179 0.000 2.205 121 K HA 0.742 5.062 4.320 0.000 0.000 0.279 121 K C -0.209 176.476 176.600 0.142 0.000 1.027 121 K CA -0.174 56.022 56.287 -0.151 0.000 0.932 121 K CB 1.458 33.737 32.500 -0.369 0.000 1.032 121 K HN 0.780 nan 8.250 nan 0.000 0.466 122 G N 1.946 110.853 108.800 0.178 0.000 2.608 122 G HA2 0.126 4.086 3.960 0.000 0.000 0.291 122 G HA3 0.126 4.086 3.960 0.000 0.000 0.291 122 G C -0.824 173.980 174.900 -0.161 0.000 1.425 122 G CA -0.567 44.475 45.100 -0.097 0.000 0.787 122 G HN 0.594 nan 8.290 nan 0.000 0.484 123 D N -0.866 119.370 120.400 -0.273 0.000 2.324 123 D HA 0.170 4.810 4.640 0.000 0.000 0.212 123 D C 0.756 176.958 176.300 -0.163 0.000 0.984 123 D CA 1.040 54.970 54.000 -0.117 0.000 0.885 123 D CB 0.898 41.649 40.800 -0.081 0.000 0.996 123 D HN 0.289 nan 8.370 nan 0.000 0.505 124 I N 0.134 120.458 120.570 -0.410 0.000 2.569 124 I HA 0.348 4.518 4.170 0.000 0.000 0.290 124 I C -1.260 174.622 176.117 -0.393 0.000 1.088 124 I CA -0.675 60.467 61.300 -0.264 0.000 1.047 124 I CB 2.117 39.964 38.000 -0.254 0.000 1.237 124 I HN -0.308 nan 8.210 nan 0.000 0.421 125 F N 4.079 124.093 119.950 0.107 0.000 2.591 125 F HA 0.556 5.083 4.527 0.000 0.000 0.309 125 F C -0.558 175.192 175.800 -0.083 0.000 1.098 125 F CA -0.624 57.431 58.000 0.092 0.000 0.937 125 F CB 2.123 41.193 39.000 0.117 0.000 1.250 125 F HN 0.329 nan 8.300 nan 0.000 0.447 126 C N 2.687 121.967 119.300 -0.032 0.000 2.482 126 C HA 0.853 5.313 4.460 0.000 0.000 0.317 126 C C -0.738 174.252 174.990 -0.000 0.000 1.197 126 C CA -0.968 57.896 59.018 -0.257 0.000 1.432 126 C CB 1.389 28.576 27.740 -0.922 0.000 2.062 126 C HN 0.554 nan 8.230 nan 0.000 0.471 127 V N 2.678 122.628 119.914 0.059 0.000 2.709 127 V HA 1.013 5.134 4.120 0.000 0.000 0.308 127 V C 0.296 176.451 176.094 0.101 0.000 1.062 127 V CA 0.495 62.868 62.300 0.122 0.000 0.901 127 V CB 1.436 33.373 31.823 0.189 0.000 1.003 127 V HN 1.479 nan 8.190 nan 0.000 0.425 128 G N 2.800 111.667 108.800 0.111 0.000 2.355 128 G HA2 0.104 4.064 3.960 0.000 0.000 0.619 128 G HA3 0.104 4.064 3.960 0.000 0.000 0.619 128 G C 0.426 175.400 174.900 0.124 0.000 1.337 128 G CA -0.014 45.153 45.100 0.112 0.000 0.993 128 G HN 1.348 nan 8.290 nan 0.000 0.599 129 S N -1.198 114.594 115.700 0.154 0.000 2.500 129 S HA 0.155 4.625 4.470 0.000 0.000 0.239 129 S C 1.948 176.660 174.600 0.186 0.000 0.989 129 S CA 1.901 60.210 58.200 0.182 0.000 0.951 129 S CB 0.133 63.508 63.200 0.293 0.000 0.759 129 S HN 2.053 nan 8.310 nan 0.000 0.523 130 G N 1.223 110.139 108.800 0.193 0.000 3.159 130 G HA2 0.171 4.131 3.960 0.000 0.000 0.232 130 G HA3 0.171 4.131 3.960 0.000 0.000 0.232 130 G C 1.228 176.246 174.900 0.197 0.000 1.116 130 G CA 0.154 45.433 45.100 0.298 0.000 0.767 130 G HN 0.670 nan 8.290 nan 0.000 0.547 131 Q N 1.065 120.921 119.800 0.093 0.000 2.096 131 Q HA -0.238 4.102 4.340 0.000 0.000 0.208 131 Q C 2.256 178.291 176.000 0.059 0.000 0.993 131 Q CA 2.370 58.193 55.803 0.033 0.000 0.862 131 Q CB -1.376 27.413 28.738 0.086 0.000 0.915 131 Q HN 0.340 nan 8.270 nan 0.000 0.416 132 T N -1.420 113.123 114.554 -0.019 0.000 2.759 132 T HA -0.161 4.189 4.350 0.000 0.000 0.269 132 T C 1.483 176.102 174.700 -0.134 0.000 1.042 132 T CA 1.322 63.365 62.100 -0.095 0.000 1.140 132 T CB -0.530 68.124 68.868 -0.356 0.000 0.864 132 T HN 0.308 nan 8.240 nan 0.000 0.455 133 F N 2.471 122.472 119.950 0.084 0.000 2.113 133 F HA 0.280 4.807 4.527 0.000 0.000 0.297 133 F C 3.024 178.858 175.800 0.056 0.000 1.103 133 F CA 0.419 58.459 58.000 0.067 0.000 1.248 133 F CB -1.245 37.790 39.000 0.057 0.000 0.999 133 F HN 0.278 nan 8.300 nan 0.000 0.475 134 A N -1.046 121.884 122.820 0.184 0.000 1.930 134 A HA -0.197 4.123 4.320 0.000 0.000 0.217 134 A C 2.083 179.678 177.584 0.017 0.000 1.175 134 A CA 1.257 53.329 52.037 0.059 0.000 0.627 134 A CB -1.436 17.544 19.000 -0.032 0.000 0.815 134 A HN 0.461 nan 8.150 nan 0.000 0.443 135 Y N 0.035 120.354 120.300 0.030 0.000 2.224 135 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 135 Y C 2.762 178.652 175.900 -0.016 0.000 1.146 135 Y CA 0.740 58.832 58.100 -0.012 0.000 1.182 135 Y CB -0.402 38.035 38.460 -0.038 0.000 0.983 135 Y HN 0.403 nan 8.280 nan 0.000 0.524 136 G N -0.553 108.346 108.800 0.165 0.000 2.459 136 G HA2 -0.256 3.704 3.960 0.000 0.000 0.217 136 G HA3 -0.256 3.704 3.960 0.000 0.000 0.217 136 G C 1.717 176.659 174.900 0.070 0.000 1.183 136 G CA 1.424 46.582 45.100 0.097 0.000 0.776 136 G HN 0.257 nan 8.290 nan 0.000 0.552 137 V N 0.447 120.403 119.914 0.070 0.000 2.261 137 V HA -0.111 4.010 4.120 0.000 0.000 0.246 137 V C 2.811 178.911 176.094 0.011 0.000 1.047 137 V CA 1.429 63.749 62.300 0.033 0.000 1.015 137 V CB -0.517 31.325 31.823 0.031 0.000 0.642 137 V HN 0.247 nan 8.190 nan 0.000 0.446 138 L N 0.223 121.450 121.223 0.007 0.000 1.989 138 L HA -0.205 4.135 4.340 0.000 0.000 0.211 138 L C 2.261 179.125 176.870 -0.010 0.000 1.071 138 L CA 2.077 56.892 54.840 -0.042 0.000 0.749 138 L CB -1.073 40.951 42.059 -0.058 0.000 0.890 138 L HN 0.345 nan 8.230 nan 0.000 0.431 139 D N -1.178 119.243 120.400 0.035 0.000 2.149 139 D HA -0.151 4.489 4.640 0.000 0.000 0.198 139 D C 2.226 178.545 176.300 0.032 0.000 0.990 139 D CA 1.623 55.640 54.000 0.029 0.000 0.839 139 D CB -0.046 40.768 40.800 0.024 0.000 0.948 139 D HN 0.488 nan 8.370 nan 0.000 0.460 140 S N -0.734 114.980 115.700 0.023 0.000 2.558 140 S HA 0.039 4.509 4.470 0.000 0.000 0.217 140 S C 1.194 175.798 174.600 0.007 0.000 0.975 140 S CA 0.123 58.332 58.200 0.014 0.000 0.912 140 S CB 0.095 63.299 63.200 0.006 0.000 0.776 140 S HN 0.062 nan 8.310 nan 0.000 0.526 141 N N -0.518 118.184 118.700 0.002 0.000 2.159 141 N HA 0.250 4.990 4.740 0.000 0.000 0.217 141 N C -0.603 174.875 175.510 -0.053 0.000 1.223 141 N CA -0.390 52.646 53.050 -0.023 0.000 0.896 141 N CB 0.288 38.760 38.487 -0.026 0.000 1.064 141 N HN 0.511 nan 8.380 nan 0.000 0.518 142 Y N 1.736 121.942 120.300 -0.157 0.000 2.359 142 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 142 Y C -0.617 175.231 175.900 -0.087 0.000 1.143 142 Y CA -0.009 57.964 58.100 -0.212 0.000 1.318 142 Y CB 0.438 38.729 38.460 -0.281 0.000 1.234 142 Y HN -0.260 nan 8.280 nan 0.000 0.522 143 K N 6.282 126.118 120.400 -0.939 0.000 2.501 143 K HA 0.071 4.391 4.320 0.000 0.000 0.252 143 K C -0.250 175.905 176.600 -0.740 0.000 0.934 143 K CA -0.678 55.259 56.287 -0.582 0.000 0.797 143 K CB 0.626 32.983 32.500 -0.238 0.000 1.270 143 K HN 0.853 nan 8.250 nan 0.000 0.431 144 W N 3.674 124.705 121.300 -0.449 0.000 2.374 144 W HA -0.115 4.545 4.660 -0.000 0.000 0.288 144 W C -0.503 176.009 176.519 -0.011 0.000 1.218 144 W CA 1.474 58.736 57.345 -0.138 0.000 1.245 144 W CB 0.493 29.976 29.460 0.038 0.000 1.126 144 W HN 0.560 nan 8.180 nan 0.000 0.545 145 D N 1.892 122.263 120.400 -0.049 0.000 2.413 145 D HA 0.037 4.677 4.640 0.000 0.000 0.237 145 D C 0.219 176.483 176.300 -0.060 0.000 1.171 145 D CA 0.143 54.105 54.000 -0.063 0.000 0.839 145 D CB 0.022 40.853 40.800 0.052 0.000 0.950 145 D HN 0.003 nan 8.370 nan 0.000 0.499 146 L N 1.255 122.438 121.223 -0.067 0.000 2.467 146 L HA 0.016 4.356 4.340 0.000 0.000 0.270 146 L C 1.108 178.046 176.870 0.115 0.000 1.205 146 L CA 0.020 54.847 54.840 -0.021 0.000 0.828 146 L CB 0.880 42.870 42.059 -0.115 0.000 1.101 146 L HN -0.053 nan 8.230 nan 0.000 0.479 147 S N 1.014 116.750 115.700 0.061 0.000 2.610 147 S HA 0.300 4.770 4.470 0.000 0.000 0.273 147 S C 1.221 175.904 174.600 0.138 0.000 1.274 147 S CA -0.796 57.461 58.200 0.095 0.000 1.023 147 S CB 1.218 64.433 63.200 0.025 0.000 0.962 147 S HN 0.337 nan 8.310 nan 0.000 0.523 148 V N 1.724 121.748 119.914 0.184 0.000 2.324 148 V HA -0.213 3.907 4.120 0.000 0.000 0.250 148 V C 2.772 178.796 176.094 -0.116 0.000 1.060 148 V CA 2.477 64.815 62.300 0.063 0.000 1.042 148 V CB -1.155 30.658 31.823 -0.016 0.000 0.650 148 V HN 1.058 nan 8.190 nan 0.000 0.450 149 E N -0.162 120.000 120.200 -0.063 0.000 2.051 149 E HA -0.263 4.087 4.350 0.000 0.000 0.192 149 E C 1.878 178.440 176.600 -0.065 0.000 0.991 149 E CA 1.636 57.989 56.400 -0.078 0.000 0.799 149 E CB -0.070 29.603 29.700 -0.046 0.000 0.748 149 E HN 0.607 nan 8.360 nan 0.000 0.449 150 D N -0.024 120.346 120.400 -0.051 0.000 2.144 150 D HA -0.075 4.565 4.640 0.000 0.000 0.200 150 D C 1.719 178.007 176.300 -0.021 0.000 0.978 150 D CA 1.157 55.141 54.000 -0.026 0.000 0.833 150 D CB -0.238 40.535 40.800 -0.044 0.000 0.961 150 D HN 0.265 nan 8.370 nan 0.000 0.470 151 A N 0.603 123.342 122.820 -0.135 0.000 1.877 151 A HA -0.118 4.202 4.320 0.000 0.000 0.216 151 A C 2.330 179.858 177.584 -0.093 0.000 1.186 151 A CA 0.884 52.802 52.037 -0.198 0.000 0.620 151 A CB -0.859 17.608 19.000 -0.887 0.000 0.822 151 A HN 0.206 nan 8.150 nan 0.000 0.443 152 L N -2.125 118.979 121.223 -0.199 0.000 2.079 152 L HA -0.239 4.101 4.340 0.000 0.000 0.210 152 L C 2.597 179.421 176.870 -0.076 0.000 1.081 152 L CA 1.993 56.724 54.840 -0.182 0.000 0.752 152 L CB -0.554 41.337 42.059 -0.280 0.000 0.896 152 L HN 0.639 nan 8.230 nan 0.000 0.433 153 Y N -0.070 120.154 120.300 -0.127 0.000 2.200 153 Y HA -0.271 4.279 4.550 0.000 0.000 0.290 153 Y C 2.368 178.239 175.900 -0.048 0.000 1.137 153 Y CA 1.346 59.387 58.100 -0.099 0.000 1.163 153 Y CB -0.010 38.393 38.460 -0.096 0.000 0.988 153 Y HN 0.038 nan 8.280 nan 0.000 0.518 154 L N 0.516 121.757 121.223 0.031 0.000 2.012 154 L HA -0.109 4.231 4.340 0.000 0.000 0.210 154 L C 2.416 179.275 176.870 -0.019 0.000 1.073 154 L CA 2.425 57.258 54.840 -0.013 0.000 0.748 154 L CB -1.408 40.651 42.059 0.000 0.000 0.891 154 L HN 0.330 nan 8.230 nan 0.000 0.431 155 G N -0.971 107.896 108.800 0.112 0.000 2.421 155 G HA2 -0.325 3.635 3.960 0.000 0.000 0.216 155 G HA3 -0.325 3.635 3.960 0.000 0.000 0.216 155 G C 1.723 176.605 174.900 -0.030 0.000 1.171 155 G CA 0.836 46.011 45.100 0.125 0.000 0.775 155 G HN 0.432 nan 8.290 nan 0.000 0.543 156 K N 0.220 120.538 120.400 -0.137 0.000 2.063 156 K HA -0.148 4.172 4.320 0.000 0.000 0.208 156 K C 2.596 179.051 176.600 -0.242 0.000 1.048 156 K CA 1.367 57.535 56.287 -0.198 0.000 0.928 156 K CB -0.097 32.214 32.500 -0.316 0.000 0.713 156 K HN 0.162 nan 8.250 nan 0.000 0.442 157 R N 0.714 120.977 120.500 -0.395 0.000 2.092 157 R HA 0.009 4.349 4.340 0.000 0.000 0.231 157 R C 2.051 178.290 176.300 -0.101 0.000 1.119 157 R CA 1.952 57.853 56.100 -0.332 0.000 0.970 157 R CB -0.564 29.442 30.300 -0.491 0.000 0.864 157 R HN 0.090 nan 8.270 nan 0.000 0.440 158 S N 0.388 116.048 115.700 -0.066 0.000 2.383 158 S HA -0.044 4.426 4.470 0.000 0.000 0.227 158 S C 1.711 176.335 174.600 0.040 0.000 1.026 158 S CA 1.092 59.298 58.200 0.010 0.000 0.981 158 S CB -0.178 63.031 63.200 0.015 0.000 0.818 158 S HN 0.200 nan 8.310 nan 0.000 0.472 159 I N 1.236 121.818 120.570 0.020 0.000 2.394 159 I HA -0.049 4.121 4.170 0.000 0.000 0.251 159 I C 2.161 178.302 176.117 0.041 0.000 1.136 159 I CA 0.779 62.102 61.300 0.037 0.000 1.425 159 I CB -1.233 36.787 38.000 0.033 0.000 1.079 159 I HN 0.268 nan 8.210 nan 0.000 0.425 160 L N 1.525 122.764 121.223 0.026 0.000 2.046 160 L HA -0.105 4.235 4.340 0.000 0.000 0.208 160 L C 2.598 179.549 176.870 0.135 0.000 1.077 160 L CA 2.109 56.979 54.840 0.049 0.000 0.747 160 L CB -0.864 41.215 42.059 0.033 0.000 0.896 160 L HN 0.180 nan 8.230 nan 0.000 0.432 161 A N -0.463 122.469 122.820 0.186 0.000 1.883 161 A HA -0.170 4.150 4.320 0.000 0.000 0.217 161 A C 2.448 180.107 177.584 0.124 0.000 1.186 161 A CA 2.142 54.334 52.037 0.257 0.000 0.624 161 A CB -1.229 17.894 19.000 0.206 0.000 0.822 161 A HN 0.581 nan 8.150 nan 0.000 0.444 162 A N -0.328 122.556 122.820 0.108 0.000 1.873 162 A HA 0.220 4.540 4.320 0.000 0.000 0.215 162 A C 2.515 180.054 177.584 -0.074 0.000 1.186 162 A CA 1.967 54.037 52.037 0.056 0.000 0.616 162 A CB -1.080 18.030 19.000 0.183 0.000 0.823 162 A HN 1.140 nan 8.150 nan 0.000 0.442 163 A N -0.902 121.905 122.820 -0.021 0.000 1.978 163 A HA -0.221 4.099 4.320 0.000 0.000 0.220 163 A C 2.015 179.520 177.584 -0.132 0.000 1.170 163 A CA 2.296 54.296 52.037 -0.063 0.000 0.636 163 A CB -0.798 18.177 19.000 -0.043 0.000 0.810 163 A HN 0.779 nan 8.150 nan 0.000 0.448 164 H N -0.725 118.202 119.070 -0.238 0.000 2.333 164 H HA 0.059 4.615 4.556 0.000 0.000 0.302 164 H C 2.157 177.276 175.328 -0.348 0.000 1.075 164 H CA 1.738 57.592 56.048 -0.323 0.000 1.348 164 H CB 0.024 29.644 29.762 -0.237 0.000 1.393 164 H HN 0.233 nan 8.280 nan 0.000 0.509 165 R N 0.285 120.410 120.500 -0.624 0.000 2.140 165 R HA 0.039 4.379 4.340 0.000 0.000 0.213 165 R C -0.061 175.826 176.300 -0.689 0.000 1.059 165 R CA 0.517 56.102 56.100 -0.857 0.000 1.000 165 R CB -0.383 29.075 30.300 -1.404 0.000 0.910 165 R HN 0.367 nan 8.270 nan 0.000 0.455 166 D N 0.329 120.403 120.400 -0.544 0.000 2.313 166 D HA 0.219 4.859 4.640 0.000 0.000 0.239 166 D C 0.762 176.920 176.300 -0.236 0.000 1.142 166 D CA -0.089 53.767 54.000 -0.240 0.000 0.847 166 D CB 1.562 42.364 40.800 0.004 0.000 1.082 166 D HN 0.053 nan 8.370 nan 0.000 0.480 167 A N 3.941 126.567 122.820 -0.323 0.000 2.019 167 A HA -0.196 4.124 4.320 0.000 0.000 0.219 167 A C 1.054 178.576 177.584 -0.103 0.000 1.164 167 A CA 1.122 52.993 52.037 -0.277 0.000 0.644 167 A CB -0.588 18.195 19.000 -0.363 0.000 0.805 167 A HN 0.670 nan 8.150 nan 0.000 0.449 168 Y N 0.083 120.373 120.300 -0.018 0.000 2.490 168 Y HA 0.324 4.874 4.550 0.000 0.000 0.281 168 Y C 0.736 176.627 175.900 -0.014 0.000 1.174 168 Y CA -0.801 57.293 58.100 -0.011 0.000 1.295 168 Y CB -0.542 37.928 38.460 0.018 0.000 1.062 168 Y HN 0.081 nan 8.280 nan 0.000 0.522 169 S N -0.837 114.911 115.700 0.080 0.000 2.536 169 S HA 0.832 5.302 4.470 0.000 0.000 0.298 169 S C 0.408 174.998 174.600 -0.016 0.000 1.083 169 S CA -0.144 58.081 58.200 0.042 0.000 0.995 169 S CB 2.160 65.388 63.200 0.047 0.000 1.058 169 S HN 0.520 nan 8.310 nan 0.000 0.488 170 G N 0.178 108.970 108.800 -0.014 0.000 2.334 170 G HA2 0.483 4.443 3.960 0.000 0.000 0.249 170 G HA3 0.483 4.443 3.960 0.000 0.000 0.249 170 G C 0.285 175.168 174.900 -0.030 0.000 1.327 170 G CA 0.279 45.354 45.100 -0.041 0.000 0.979 170 G HN 1.746 nan 8.290 nan 0.000 0.471 171 G N -0.818 107.955 108.800 -0.045 0.000 4.951 171 G HA2 0.274 4.234 3.960 0.000 0.000 0.295 171 G HA3 0.274 4.234 3.960 0.000 0.000 0.295 171 G C 0.942 175.835 174.900 -0.012 0.000 1.540 171 G CA 2.050 47.131 45.100 -0.033 0.000 1.044 171 G HN 2.828 nan 8.290 nan 0.000 0.731 172 S N -1.631 114.075 115.700 0.009 0.000 2.656 172 S HA 0.759 5.229 4.470 0.000 0.000 0.273 172 S C -1.109 173.526 174.600 0.059 0.000 1.168 172 S CA 0.005 58.225 58.200 0.034 0.000 0.817 172 S CB 2.282 65.500 63.200 0.029 0.000 1.146 172 S HN 1.532 nan 8.310 nan 0.000 0.475 173 V N 1.439 121.414 119.914 0.101 0.000 2.495 173 V HA 0.535 4.655 4.120 0.000 0.000 0.298 173 V C -0.709 175.487 176.094 0.169 0.000 1.031 173 V CA -0.719 61.660 62.300 0.132 0.000 0.871 173 V CB 1.263 33.167 31.823 0.135 0.000 0.988 173 V HN 0.931 nan 8.190 nan 0.000 0.432 174 N N 3.866 122.671 118.700 0.175 0.000 2.392 174 N HA 0.690 5.430 4.740 0.000 0.000 0.283 174 N C -1.211 174.450 175.510 0.251 0.000 1.003 174 N CA -0.530 52.658 53.050 0.230 0.000 0.892 174 N CB 1.816 40.482 38.487 0.299 0.000 1.193 174 N HN 0.543 nan 8.380 nan 0.000 0.487 175 L N 2.589 123.897 121.223 0.141 0.000 2.334 175 L HA 0.583 4.923 4.340 0.000 0.000 0.273 175 L C -1.220 175.693 176.870 0.073 0.000 1.013 175 L CA -0.751 54.174 54.840 0.141 0.000 0.816 175 L CB 1.023 43.144 42.059 0.104 0.000 1.278 175 L HN 0.518 nan 8.230 nan 0.000 0.431 176 Y N 0.072 120.501 120.300 0.216 0.000 2.534 176 Y HA 0.376 4.926 4.550 0.000 0.000 0.345 176 Y C -0.644 175.470 175.900 0.356 0.000 1.031 176 Y CA -0.735 57.552 58.100 0.312 0.000 1.022 176 Y CB 1.909 40.481 38.460 0.187 0.000 1.292 176 Y HN 0.461 nan 8.280 nan 0.000 0.459 177 H N 1.768 121.158 119.070 0.533 0.000 2.589 177 H HA 0.757 5.313 4.556 0.000 0.000 0.351 177 H C -1.885 173.705 175.328 0.437 0.000 1.074 177 H CA -0.936 55.358 56.048 0.409 0.000 1.203 177 H CB 1.477 31.495 29.762 0.427 0.000 1.558 177 H HN 0.493 nan 8.280 nan 0.000 0.522 178 V N 5.246 125.402 119.914 0.404 0.000 2.357 178 V HA 0.238 4.358 4.120 0.000 0.000 0.284 178 V C 0.355 176.548 176.094 0.165 0.000 1.018 178 V CA -0.528 61.941 62.300 0.283 0.000 0.841 178 V CB 1.264 33.301 31.823 0.357 0.000 0.991 178 V HN 0.907 nan 8.190 nan 0.000 0.437 179 T N -0.022 114.532 114.554 0.000 0.000 2.942 179 T HA 0.412 4.762 4.350 0.000 0.000 0.289 179 T C 0.848 175.416 174.700 -0.220 0.000 1.044 179 T CA -0.441 61.594 62.100 -0.109 0.000 1.023 179 T CB 2.013 70.725 68.868 -0.259 0.000 1.123 179 T HN 0.645 nan 8.240 nan 0.000 0.512 180 E N 0.173 119.873 120.200 -0.834 0.000 2.267 180 E HA -0.138 4.212 4.350 0.000 0.000 0.197 180 E C -0.093 176.449 176.600 -0.097 0.000 0.998 180 E CA 1.014 57.027 56.400 -0.645 0.000 0.830 180 E CB 0.061 29.252 29.700 -0.849 0.000 0.751 180 E HN 0.617 nan 8.360 nan 0.000 0.491 184 W N -0.271 120.994 121.300 -0.058 0.000 2.448 184 W HA 0.760 5.420 4.660 0.000 0.000 0.339 184 W C -1.379 175.188 176.519 0.080 0.000 1.124 184 W CA -1.195 56.192 57.345 0.071 0.000 1.262 184 W CB 0.873 30.436 29.460 0.172 0.000 1.251 184 W HN 0.205 nan 8.180 nan 0.000 0.597 185 I N 3.244 124.121 120.570 0.513 0.000 2.418 185 I HA 0.152 4.322 4.170 0.000 0.000 0.287 185 I C -0.494 175.848 176.117 0.376 0.000 1.008 185 I CA -2.254 59.232 61.300 0.309 0.000 1.104 185 I CB 0.198 38.249 38.000 0.086 0.000 1.264 185 I HN 0.387 nan 8.210 nan 0.000 0.438 186 Y N 5.856 126.251 120.300 0.159 0.000 2.411 186 Y HA 0.174 4.724 4.550 0.000 0.000 0.333 186 Y C 0.569 176.255 175.900 -0.356 0.000 1.186 186 Y CA 0.379 58.306 58.100 -0.289 0.000 1.381 186 Y CB 0.415 38.729 38.460 -0.243 0.000 1.273 186 Y HN 0.465 nan 8.280 nan 0.000 0.546 187 H N 4.703 123.373 119.070 -0.667 0.000 2.505 187 H HA 0.314 4.870 4.556 0.000 0.000 0.260 187 H C 0.660 175.614 175.328 -0.623 0.000 1.168 187 H CA 0.375 56.149 56.048 -0.457 0.000 0.945 187 H CB -0.015 29.667 29.762 -0.134 0.000 1.800 187 H HN 0.966 nan 8.280 nan 0.000 0.586 188 G N 1.695 109.692 108.800 -1.338 0.000 2.758 188 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 188 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 188 G C -0.496 173.918 174.900 -0.809 0.000 1.389 188 G CA -0.577 43.922 45.100 -1.002 0.000 0.845 188 G HN 0.465 nan 8.290 nan 0.000 0.572 189 N N 0.664 119.021 118.700 -0.573 0.000 2.444 189 N HA 0.351 5.091 4.740 0.000 0.000 0.262 189 N C -0.798 174.398 175.510 -0.524 0.000 0.974 189 N CA -0.509 52.345 53.050 -0.327 0.000 0.933 189 N CB 0.472 38.931 38.487 -0.046 0.000 1.137 189 N HN 0.581 nan 8.380 nan 0.000 0.498 190 H N 2.026 121.097 119.070 0.001 0.000 2.638 190 H HA 0.101 4.657 4.556 0.000 0.000 0.303 190 H C -0.766 174.566 175.328 0.006 0.000 1.034 190 H CA -0.595 55.453 56.048 -0.000 0.000 1.225 190 H CB 0.867 30.622 29.762 -0.011 0.000 1.394 190 H HN 0.637 nan 8.280 nan 0.000 0.477 191 D N 2.618 123.066 120.400 0.079 0.000 2.487 191 D HA -0.051 4.589 4.640 0.000 0.000 0.243 191 D C 1.115 177.447 176.300 0.053 0.000 1.154 191 D CA -0.101 53.930 54.000 0.052 0.000 0.876 191 D CB 1.154 41.979 40.800 0.042 0.000 1.161 191 D HN 0.177 nan 8.370 nan 0.000 0.478 192 V N 4.337 124.262 119.914 0.019 0.000 2.490 192 V HA -0.130 3.990 4.120 0.000 0.000 0.250 192 V C 2.344 178.412 176.094 -0.044 0.000 1.061 192 V CA 2.054 64.345 62.300 -0.015 0.000 1.064 192 V CB -0.892 30.899 31.823 -0.052 0.000 0.670 192 V HN 0.848 nan 8.190 nan 0.000 0.461 193 G N 0.148 108.927 108.800 -0.036 0.000 2.545 193 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 193 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 193 G C 1.439 176.370 174.900 0.051 0.000 1.218 193 G CA 1.178 46.261 45.100 -0.030 0.000 0.787 193 G HN 0.582 nan 8.290 nan 0.000 0.571 194 E N -0.125 120.144 120.200 0.114 0.000 2.047 194 E HA -0.044 4.306 4.350 0.000 0.000 0.191 194 E C 2.392 179.073 176.600 0.135 0.000 0.987 194 E CA 0.653 57.160 56.400 0.178 0.000 0.799 194 E CB -0.252 29.531 29.700 0.137 0.000 0.752 194 E HN 0.288 nan 8.360 nan 0.000 0.449 195 L N 0.760 122.031 121.223 0.080 0.000 2.081 195 L HA -0.197 4.143 4.340 0.000 0.000 0.212 195 L C 2.033 178.898 176.870 -0.008 0.000 1.080 195 L CA 1.588 56.455 54.840 0.045 0.000 0.754 195 L CB -0.496 41.583 42.059 0.032 0.000 0.893 195 L HN 0.102 nan 8.230 nan 0.000 0.433 196 F N -1.060 118.747 119.950 -0.238 0.000 2.075 196 F HA -0.244 4.283 4.527 0.000 0.000 0.297 196 F C 1.948 177.554 175.800 -0.323 0.000 1.113 196 F CA 1.976 59.701 58.000 -0.458 0.000 1.218 196 F CB -0.584 37.935 39.000 -0.801 0.000 0.984 196 F HN 0.121 nan 8.300 nan 0.000 0.472 197 W N 0.923 122.219 121.300 -0.007 0.000 2.358 197 W HA -0.177 4.483 4.660 0.000 0.000 0.303 197 W C 2.663 179.116 176.519 -0.111 0.000 1.208 197 W CA 1.255 58.560 57.345 -0.067 0.000 1.274 197 W CB -0.527 28.964 29.460 0.052 0.000 1.138 197 W HN -0.052 nan 8.180 nan 0.000 0.515 198 K N 0.672 121.171 120.400 0.164 0.000 1.991 198 K HA -0.231 4.089 4.320 0.000 0.000 0.212 198 K C 1.742 178.361 176.600 0.033 0.000 1.049 198 K CA 2.255 58.596 56.287 0.090 0.000 0.932 198 K CB -0.656 31.893 32.500 0.082 0.000 0.717 198 K HN -0.004 nan 8.250 nan 0.000 0.441 199 V N 2.053 121.960 119.914 -0.013 0.000 2.392 199 V HA -0.260 3.860 4.120 0.000 0.000 0.249 199 V C 2.547 178.628 176.094 -0.022 0.000 1.059 199 V CA 2.073 64.377 62.300 0.007 0.000 1.051 199 V CB -0.567 31.259 31.823 0.006 0.000 0.658 199 V HN 0.446 nan 8.190 nan 0.000 0.455 200 K N 0.085 120.402 120.400 -0.138 0.000 2.002 200 K HA -0.264 4.056 4.320 0.000 0.000 0.209 200 K C 2.295 178.895 176.600 0.000 0.000 1.048 200 K CA 2.142 58.375 56.287 -0.091 0.000 0.930 200 K CB -0.165 32.208 32.500 -0.212 0.000 0.714 200 K HN 0.591 nan 8.250 nan 0.000 0.438 201 E N 0.577 120.794 120.200 0.028 0.000 2.031 201 E HA -0.212 4.138 4.350 0.000 0.000 0.193 201 E C 1.730 178.338 176.600 0.013 0.000 0.994 201 E CA 1.519 57.938 56.400 0.032 0.000 0.800 201 E CB 0.061 29.786 29.700 0.042 0.000 0.752 201 E HN 0.363 nan 8.360 nan 0.000 0.447 202 E N -0.179 120.028 120.200 0.012 0.000 2.268 202 E HA -0.179 4.171 4.350 0.000 0.000 0.195 202 E C 1.817 178.409 176.600 -0.013 0.000 0.995 202 E CA 0.892 57.291 56.400 -0.002 0.000 0.836 202 E CB 0.097 29.796 29.700 -0.001 0.000 0.763 202 E HN 0.314 nan 8.360 nan 0.000 0.491 203 E N -1.175 119.024 120.200 -0.002 0.000 2.372 203 E HA 0.031 4.381 4.350 0.000 0.000 0.201 203 E C 1.075 177.659 176.600 -0.027 0.000 0.938 203 E CA 0.605 56.998 56.400 -0.011 0.000 0.944 203 E CB 0.610 30.322 29.700 0.021 0.000 0.937 203 E HN 0.233 nan 8.360 nan 0.000 0.495 204 G N 1.342 110.130 108.800 -0.021 0.000 2.176 204 G HA2 -0.320 3.640 3.960 0.000 0.000 0.253 204 G HA3 -0.320 3.640 3.960 0.000 0.000 0.253 204 G C 0.407 175.278 174.900 -0.048 0.000 0.979 204 G CA 0.586 45.672 45.100 -0.023 0.000 0.641 204 G HN 0.465 nan 8.290 nan 0.000 0.530 205 S N -0.689 114.955 115.700 -0.093 0.000 2.641 205 S HA 0.643 5.113 4.470 0.000 0.000 0.261 205 S C 0.661 175.163 174.600 -0.164 0.000 1.257 205 S CA 0.314 58.373 58.200 -0.235 0.000 0.983 205 S CB 0.500 63.439 63.200 -0.435 0.000 0.990 205 S HN 1.295 nan 8.310 nan 0.000 0.572 206 F N -0.446 119.446 119.950 -0.096 0.000 3.074 206 F HA -0.178 4.349 4.527 0.000 0.000 0.287 206 F C 1.150 176.944 175.800 -0.010 0.000 0.932 206 F CA 0.514 58.465 58.000 -0.082 0.000 0.995 206 F CB -2.661 36.174 39.000 -0.276 0.000 0.966 206 F HN 0.811 nan 8.300 nan 0.000 0.721 207 N N 0.900 119.648 118.700 0.079 0.000 2.289 207 N HA -0.192 4.548 4.740 0.000 0.000 0.184 207 N C 1.626 177.209 175.510 0.122 0.000 1.016 207 N CA 1.644 54.744 53.050 0.083 0.000 0.872 207 N CB -0.147 38.360 38.487 0.034 0.000 0.973 207 N HN 0.462 nan 8.380 nan 0.000 0.433 208 N N -0.612 118.176 118.700 0.145 0.000 2.381 208 N HA -0.052 4.688 4.740 0.000 0.000 0.182 208 N C -0.755 174.869 175.510 0.191 0.000 1.025 208 N CA 0.307 53.449 53.050 0.152 0.000 0.888 208 N CB 0.194 38.774 38.487 0.155 0.000 0.965 208 N HN -0.025 nan 8.380 nan 0.000 0.438 209 V N 1.887 121.956 119.914 0.257 0.000 2.465 209 V HA 0.237 4.357 4.120 0.000 0.000 0.279 209 V C 0.454 176.726 176.094 0.297 0.000 1.045 209 V CA -0.689 61.785 62.300 0.289 0.000 0.938 209 V CB 1.329 33.380 31.823 0.379 0.000 0.986 209 V HN 0.072 nan 8.190 nan 0.000 0.467 210 I N 4.366 125.094 120.570 0.264 0.000 2.396 210 I HA 0.479 4.649 4.170 0.000 0.000 0.289 210 I C 0.972 177.261 176.117 0.286 0.000 1.056 210 I CA 0.567 61.998 61.300 0.218 0.000 1.365 210 I CB 0.828 38.910 38.000 0.138 0.000 1.407 210 I HN 0.778 nan 8.210 nan 0.000 0.509 211 G N 0.000 108.921 108.800 0.201 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 45.092 45.100 -0.013 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925