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_Y 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 0.109 0.000 1.109 1 T CA 0.000 62.163 62.100 0.106 0.000 1.349 1 T CB 0.000 68.918 68.868 0.083 0.000 0.612 2 T N 2.638 117.244 114.554 0.087 0.000 3.031 2 T HA 0.719 5.069 4.350 0.000 0.000 0.305 2 T C -0.410 174.328 174.700 0.063 0.000 0.985 2 T CA -0.842 61.306 62.100 0.081 0.000 1.008 2 T CB 1.438 70.360 68.868 0.090 0.000 1.005 2 T HN 0.862 nan 8.240 nan 0.000 0.444 3 T N 2.111 116.698 114.554 0.055 0.000 2.893 3 T HA 0.858 5.208 4.350 0.000 0.000 0.293 3 T C -0.800 173.926 174.700 0.043 0.000 1.027 3 T CA -0.986 61.147 62.100 0.056 0.000 0.988 3 T CB 1.672 70.578 68.868 0.063 0.000 1.043 3 T HN 0.560 nan 8.240 nan 0.000 0.461 4 L N -0.821 120.436 121.223 0.056 0.000 2.479 4 L HA 1.042 5.382 4.340 0.000 0.000 0.255 4 L C -1.601 175.330 176.870 0.102 0.000 1.026 4 L CA -1.392 53.488 54.840 0.066 0.000 0.842 4 L CB 1.089 43.171 42.059 0.038 0.000 1.444 4 L HN 1.265 nan 8.230 nan 0.000 0.409 5 A N 1.843 124.756 122.820 0.154 0.000 2.513 5 A HA 0.819 5.139 4.320 0.000 0.000 0.296 5 A C -1.513 176.200 177.584 0.214 0.000 1.052 5 A CA -0.350 51.759 52.037 0.121 0.000 0.714 5 A CB 1.305 20.399 19.000 0.157 0.000 1.279 5 A HN 1.179 nan 8.150 nan 0.000 0.397 6 F N -0.319 119.697 119.950 0.110 0.000 2.601 6 F HA 0.849 5.376 4.527 0.000 0.000 0.309 6 F C -0.519 175.419 175.800 0.230 0.000 1.089 6 F CA -1.029 57.030 58.000 0.098 0.000 0.940 6 F CB 1.428 40.441 39.000 0.020 0.000 1.273 6 F HN 0.575 nan 8.300 nan 0.000 0.450 7 R N 2.489 123.309 120.500 0.535 0.000 2.349 7 R HA 0.744 5.084 4.340 0.000 0.000 0.299 7 R C -1.262 175.513 176.300 0.792 0.000 1.027 7 R CA -0.513 55.923 56.100 0.559 0.000 0.958 7 R CB 1.229 31.810 30.300 0.469 0.000 1.047 7 R HN 0.844 nan 8.270 nan 0.000 0.468 8 F N -0.967 118.974 119.950 -0.016 0.000 2.831 8 F HA 0.204 4.731 4.527 0.000 0.000 0.318 8 F C -0.873 174.081 175.800 -1.410 0.000 1.174 8 F CA -1.492 56.056 58.000 -0.753 0.000 0.918 8 F CB 1.053 39.933 39.000 -0.200 0.000 1.364 8 F HN 0.235 nan 8.300 nan 0.000 0.475 9 Q N 2.748 121.323 119.800 -2.042 0.000 2.604 9 Q HA -0.064 4.276 4.340 0.000 0.000 0.307 9 Q C 0.315 175.755 176.000 -0.934 0.000 1.208 9 Q CA 0.345 55.393 55.803 -1.258 0.000 1.059 9 Q CB 0.440 28.746 28.738 -0.720 0.000 1.127 9 Q HN 0.760 nan 8.270 nan 0.000 0.425 10 K N 2.406 122.857 120.400 0.084 0.000 2.683 10 K HA -0.195 4.126 4.320 0.000 0.000 0.195 10 K C 0.868 177.519 176.600 0.085 0.000 1.044 10 K CA 1.295 57.626 56.287 0.073 0.000 0.911 10 K CB -0.714 31.820 32.500 0.056 0.000 0.769 10 K HN 0.687 nan 8.250 nan 0.000 0.518 11 G N -0.684 107.679 108.800 -0.728 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 -0.859 174.178 174.900 0.229 0.000 1.417 11 G CA -0.742 44.351 45.100 -0.012 0.000 0.777 11 G HN 0.119 nan 8.290 nan 0.000 0.721 12 I N 0.932 121.795 120.570 0.488 0.000 2.619 12 I HA 0.382 4.552 4.170 0.000 0.000 0.292 12 I C -1.253 175.012 176.117 0.247 0.000 1.100 12 I CA -0.694 60.821 61.300 0.358 0.000 1.043 12 I CB 2.495 40.634 38.000 0.233 0.000 1.239 12 I HN 0.075 nan 8.210 nan 0.000 0.420 13 I N 6.225 126.632 120.570 -0.271 0.000 2.377 13 I HA 0.463 4.633 4.170 0.000 0.000 0.293 13 I C -0.211 175.730 176.117 -0.294 0.000 0.987 13 I CA -0.827 60.212 61.300 -0.435 0.000 1.185 13 I CB 1.753 39.095 38.000 -1.097 0.000 1.341 13 I HN 0.132 nan 8.210 nan 0.000 0.455 14 V N 5.254 125.151 119.914 -0.029 0.000 2.483 14 V HA 0.821 4.941 4.120 0.000 0.000 0.297 14 V C -0.060 176.104 176.094 0.116 0.000 1.027 14 V CA -0.581 61.745 62.300 0.042 0.000 0.855 14 V CB 1.711 33.571 31.823 0.061 0.000 0.995 14 V HN 0.894 nan 8.190 nan 0.000 0.424 15 A N 4.617 127.489 122.820 0.086 0.000 2.422 15 A HA 0.997 5.317 4.320 0.000 0.000 0.302 15 A C -0.841 176.802 177.584 0.098 0.000 1.041 15 A CA -0.546 51.557 52.037 0.111 0.000 0.708 15 A CB 2.161 21.203 19.000 0.071 0.000 1.257 15 A HN 1.632 nan 8.150 nan 0.000 0.414 16 V N -0.086 119.896 119.914 0.114 0.000 3.114 16 V HA 0.789 4.909 4.120 0.000 0.000 0.308 16 V C -0.648 175.497 176.094 0.085 0.000 1.168 16 V CA -0.645 61.709 62.300 0.089 0.000 1.015 16 V CB 1.930 33.803 31.823 0.083 0.000 1.050 16 V HN 1.037 nan 8.190 nan 0.000 0.433 17 D N 1.488 121.928 120.400 0.066 0.000 2.511 17 D HA 0.423 5.063 4.640 0.000 0.000 0.276 17 D C 0.378 176.707 176.300 0.048 0.000 1.220 17 D CA 0.170 54.203 54.000 0.053 0.000 1.077 17 D CB 1.889 42.715 40.800 0.043 0.000 1.126 17 D HN 1.175 nan 8.370 nan 0.000 0.583 18 S N -1.743 113.975 115.700 0.030 0.000 3.021 18 S HA 0.178 4.648 4.470 0.000 0.000 0.252 18 S C 0.268 174.867 174.600 -0.002 0.000 0.996 18 S CA -0.828 57.384 58.200 0.020 0.000 1.084 18 S CB 0.100 63.313 63.200 0.022 0.000 1.021 18 S HN 0.537 nan 8.310 nan 0.000 0.566 19 R N 1.284 121.782 120.500 -0.002 0.000 2.428 19 R HA 0.763 5.103 4.340 0.000 0.000 0.294 19 R C -0.890 175.395 176.300 -0.024 0.000 1.000 19 R CA -0.162 55.924 56.100 -0.024 0.000 0.960 19 R CB 1.137 31.427 30.300 -0.017 0.000 1.076 19 R HN 0.368 nan 8.270 nan 0.000 0.475 20 A N 2.537 125.322 122.820 -0.060 0.000 2.343 20 A HA 0.500 4.820 4.320 0.000 0.000 0.308 20 A C -0.891 176.629 177.584 -0.106 0.000 1.092 20 A CA -0.629 51.371 52.037 -0.061 0.000 0.751 20 A CB 1.525 20.496 19.000 -0.050 0.000 1.203 20 A HN 0.806 nan 8.150 nan 0.000 0.452 21 T N -0.957 113.540 114.554 -0.095 0.000 2.900 21 T HA 0.784 5.134 4.350 0.000 0.000 0.295 21 T C -0.532 174.120 174.700 -0.080 0.000 1.044 21 T CA -0.134 61.897 62.100 -0.115 0.000 0.995 21 T CB 1.863 70.649 68.868 -0.137 0.000 1.072 21 T HN 1.778 nan 8.240 nan 0.000 0.473 22 A N 1.845 124.683 122.820 0.030 0.000 2.483 22 A HA 0.859 5.179 4.320 0.000 0.000 0.308 22 A C 1.050 178.677 177.584 0.073 0.000 1.291 22 A CA 0.119 52.191 52.037 0.060 0.000 0.774 22 A CB -0.222 18.877 19.000 0.165 0.000 1.134 22 A HN 2.291 nan 8.150 nan 0.000 0.471 23 G N 2.375 111.152 108.800 -0.038 0.000 2.523 23 G HA2 -0.301 3.659 3.960 0.000 0.000 0.271 23 G HA3 -0.301 3.659 3.960 0.000 0.000 0.271 23 G C 0.563 175.488 174.900 0.042 0.000 1.146 23 G CA 0.403 45.503 45.100 0.000 0.000 0.961 23 G HN 0.712 nan 8.290 nan 0.000 0.549 24 N N 0.487 119.270 118.700 0.139 0.000 2.280 24 N HA 0.085 4.825 4.740 0.000 0.000 0.192 24 N C 0.440 176.077 175.510 0.212 0.000 1.109 24 N CA 0.312 53.471 53.050 0.182 0.000 0.855 24 N CB 0.249 38.832 38.487 0.160 0.000 0.974 24 N HN 0.585 nan 8.380 nan 0.000 0.482 25 W N 2.251 123.557 121.300 0.010 0.000 2.311 25 W HA 0.236 4.896 4.660 0.000 0.000 0.310 25 W C -0.956 175.564 176.519 0.003 0.000 1.274 25 W CA -0.340 57.008 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 8.963 128.446 119.914 -0.719 0.000 2.322 26 V HA 0.052 4.172 4.120 0.000 0.000 0.258 26 V C 1.231 176.554 176.094 -1.285 0.000 1.074 26 V CA 0.489 62.354 62.300 -0.725 0.000 0.909 26 V CB 0.060 31.606 31.823 -0.461 0.000 1.090 26 V HN 0.806 nan 8.190 nan 0.000 0.486 27 A N 3.896 126.171 122.820 -0.909 0.000 1.930 27 A HA 0.111 4.431 4.320 0.000 0.000 0.217 27 A C 1.202 178.611 177.584 -0.291 0.000 1.175 27 A CA 1.429 53.153 52.037 -0.523 0.000 0.627 27 A CB 0.097 19.061 19.000 -0.061 0.000 0.815 27 A HN 0.768 nan 8.150 nan 0.000 0.443 28 S N -2.820 112.730 115.700 -0.250 0.000 2.552 28 S HA 0.443 4.913 4.470 0.000 0.000 0.272 28 S C -0.811 173.713 174.600 -0.128 0.000 1.150 28 S CA -0.570 57.540 58.200 -0.149 0.000 0.849 28 S CB 1.125 64.282 63.200 -0.072 0.000 1.113 28 S HN 0.230 nan 8.310 nan 0.000 0.458 29 Q N 1.316 121.059 119.800 -0.093 0.000 2.189 29 Q HA 0.169 4.509 4.340 0.000 0.000 0.223 29 Q C 0.287 176.265 176.000 -0.036 0.000 0.828 29 Q CA 0.387 56.149 55.803 -0.068 0.000 0.967 29 Q CB 1.249 29.945 28.738 -0.070 0.000 1.139 29 Q HN 0.833 nan 8.270 nan 0.000 0.497 30 T N -2.636 111.899 114.554 -0.031 0.000 3.533 30 T HA 0.405 4.755 4.350 0.000 0.000 0.275 30 T C 0.048 174.742 174.700 -0.009 0.000 1.000 30 T CA -0.268 61.824 62.100 -0.014 0.000 1.015 30 T CB 0.025 68.886 68.868 -0.012 0.000 1.153 30 T HN -0.228 nan 8.240 nan 0.000 0.504 31 V N 1.650 121.559 119.914 -0.009 0.000 2.644 31 V HA 0.501 4.621 4.120 0.000 0.000 0.295 31 V C 0.045 176.141 176.094 0.003 0.000 1.053 31 V CA -0.848 61.449 62.300 -0.006 0.000 0.987 31 V CB 1.393 33.211 31.823 -0.009 0.000 1.006 31 V HN 0.353 nan 8.190 nan 0.000 0.472 32 K N 3.180 123.578 120.400 -0.003 0.000 2.258 32 K HA 0.365 4.685 4.320 0.000 0.000 0.284 32 K C 0.410 177.007 176.600 -0.004 0.000 1.051 32 K CA 0.117 56.402 56.287 -0.004 0.000 0.923 32 K CB 0.633 33.117 32.500 -0.027 0.000 1.046 32 K HN 0.463 nan 8.250 nan 0.000 0.474 33 K N 0.982 121.387 120.400 0.008 0.000 2.387 33 K HA 0.197 4.517 4.320 0.000 0.000 0.203 33 K C -0.521 176.063 176.600 -0.027 0.000 1.030 33 K CA -0.052 56.236 56.287 0.003 0.000 1.099 33 K CB 0.926 33.441 32.500 0.025 0.000 0.863 33 K HN 0.172 nan 8.250 nan 0.000 0.529 34 V N 2.561 122.437 119.914 -0.064 0.000 2.487 34 V HA 0.327 4.447 4.120 0.000 0.000 0.298 34 V C -0.565 175.397 176.094 -0.220 0.000 1.028 34 V CA -0.876 61.314 62.300 -0.183 0.000 0.860 34 V CB 1.998 33.626 31.823 -0.325 0.000 0.991 34 V HN 0.078 nan 8.190 nan 0.000 0.427 35 I N 3.712 124.154 120.570 -0.214 0.000 2.359 35 I HA 0.385 4.555 4.170 0.000 0.000 0.294 35 I C 0.496 176.458 176.117 -0.258 0.000 0.987 35 I CA -0.417 60.776 61.300 -0.179 0.000 1.225 35 I CB 1.765 39.712 38.000 -0.088 0.000 1.366 35 I HN 0.700 nan 8.210 nan 0.000 0.466 36 E N 6.212 126.263 120.200 -0.248 0.000 1.856 36 E HA 0.153 4.503 4.350 0.000 0.000 0.263 36 E C 1.127 177.715 176.600 -0.020 0.000 1.137 36 E CA -0.329 55.932 56.400 -0.232 0.000 1.007 36 E CB 0.625 30.208 29.700 -0.196 0.000 1.117 36 E HN 0.378 nan 8.360 nan 0.000 0.438 37 I N 1.855 122.420 120.570 -0.007 0.000 2.145 37 I HA -0.292 3.878 4.170 0.000 0.000 0.244 37 I C 0.904 177.079 176.117 0.097 0.000 1.075 37 I CA 1.651 62.975 61.300 0.041 0.000 1.332 37 I CB -1.431 36.602 38.000 0.054 0.000 1.033 37 I HN 0.534 nan 8.210 nan 0.000 0.410 38 N N -2.530 116.287 118.700 0.195 0.000 3.227 38 N HA 0.189 4.929 4.740 0.000 0.000 0.241 38 N C -2.698 173.028 175.510 0.360 0.000 1.480 38 N CA -1.292 51.897 53.050 0.231 0.000 0.886 38 N CB 0.453 39.060 38.487 0.200 0.000 1.406 38 N HN -0.354 nan 8.380 nan 0.000 0.514 39 P HA -0.010 nan 4.420 nan 0.000 0.219 39 P C 0.010 176.929 177.300 -0.636 0.000 1.144 39 P CA 1.496 64.361 63.100 -0.393 0.000 0.806 39 P CB -0.098 31.223 31.700 -0.631 0.000 0.771 40 F N -2.968 117.041 119.950 0.099 0.000 2.724 40 F HA 0.250 4.777 4.527 0.000 0.000 0.306 40 F C 0.941 176.906 175.800 0.276 0.000 1.100 40 F CA -0.152 57.931 58.000 0.137 0.000 1.255 40 F CB 0.263 39.303 39.000 0.067 0.000 1.072 40 F HN -0.292 nan 8.300 nan 0.000 0.589 41 L N 1.865 123.360 121.223 0.453 0.000 2.341 41 L HA 0.553 4.893 4.340 0.000 0.000 0.278 41 L C -0.789 176.180 176.870 0.164 0.000 1.005 41 L CA -0.561 54.453 54.840 0.290 0.000 0.818 41 L CB 2.301 44.477 42.059 0.196 0.000 1.259 41 L HN -0.095 nan 8.230 nan 0.000 0.418 42 L N 1.925 123.180 121.223 0.053 0.000 2.342 42 L HA 0.813 5.154 4.340 0.000 0.000 0.271 42 L C 0.117 176.932 176.870 -0.091 0.000 1.008 42 L CA -0.594 54.149 54.840 -0.161 0.000 0.818 42 L CB 2.215 44.090 42.059 -0.307 0.000 1.296 42 L HN 0.681 nan 8.230 nan 0.000 0.427 43 G N 0.057 108.774 108.800 -0.138 0.000 2.617 43 G HA2 0.607 4.567 3.960 0.000 0.000 0.306 43 G HA3 0.607 4.567 3.960 0.000 0.000 0.306 43 G C -0.640 174.207 174.900 -0.089 0.000 1.360 43 G CA -0.331 44.729 45.100 -0.067 0.000 0.983 43 G HN 0.506 nan 8.290 nan 0.000 0.496 44 T N -0.566 113.964 114.554 -0.040 0.000 2.943 44 T HA 0.746 5.096 4.350 0.000 0.000 0.284 44 T C 0.131 174.829 174.700 -0.003 0.000 1.015 44 T CA -0.765 61.320 62.100 -0.025 0.000 1.042 44 T CB 1.650 70.526 68.868 0.013 0.000 1.055 44 T HN 0.363 nan 8.240 nan 0.000 0.500 45 M N 1.837 121.441 119.600 0.006 0.000 2.253 45 M HA 0.675 5.155 4.480 0.000 0.000 0.314 45 M C -0.734 175.585 176.300 0.033 0.000 1.019 45 M CA -0.874 54.437 55.300 0.018 0.000 0.932 45 M CB 2.200 34.808 32.600 0.012 0.000 1.606 45 M HN 0.951 nan 8.290 nan 0.000 0.430 46 A N 2.232 125.076 122.820 0.041 0.000 2.486 46 A HA 0.978 5.298 4.320 0.000 0.000 0.300 46 A C 0.106 177.718 177.584 0.047 0.000 1.048 46 A CA 0.164 52.232 52.037 0.053 0.000 0.696 46 A CB 1.501 20.548 19.000 0.078 0.000 1.278 46 A HN 1.171 nan 8.150 nan 0.000 0.405 47 G N 0.840 109.666 108.800 0.042 0.000 2.754 47 G HA2 0.319 4.279 3.960 0.000 0.000 0.241 47 G HA3 0.319 4.279 3.960 0.000 0.000 0.241 47 G C 0.701 175.613 174.900 0.020 0.000 1.281 47 G CA 0.107 45.227 45.100 0.033 0.000 0.971 47 G HN 2.201 nan 8.290 nan 0.000 0.569 48 G N 0.513 109.325 108.800 0.020 0.000 2.351 48 G HA2 0.653 4.613 3.960 0.000 0.000 0.287 48 G HA3 0.653 4.613 3.960 0.000 0.000 0.287 48 G C 1.121 176.033 174.900 0.021 0.000 1.159 48 G CA 1.319 46.428 45.100 0.015 0.000 0.929 48 G HN 1.817 nan 8.290 nan 0.000 0.435 49 A N 3.378 126.205 122.820 0.012 0.000 1.883 49 A HA 0.048 4.368 4.320 0.000 0.000 0.217 49 A C 2.765 180.360 177.584 0.018 0.000 1.186 49 A CA 2.489 54.534 52.037 0.014 0.000 0.624 49 A CB -0.652 18.352 19.000 0.007 0.000 0.822 49 A HN 1.173 nan 8.150 nan 0.000 0.444 50 A N -0.136 122.687 122.820 0.006 0.000 1.877 50 A HA -0.181 4.139 4.320 0.000 0.000 0.216 50 A C 1.806 179.400 177.584 0.016 0.000 1.186 50 A CA 1.919 53.953 52.037 -0.004 0.000 0.620 50 A CB -0.680 18.292 19.000 -0.047 0.000 0.822 50 A HN 0.469 nan 8.150 nan 0.000 0.443 51 D N -0.274 120.145 120.400 0.031 0.000 2.104 51 D HA -0.146 4.494 4.640 0.000 0.000 0.194 51 D C 2.104 178.524 176.300 0.199 0.000 0.994 51 D CA 1.593 55.666 54.000 0.122 0.000 0.830 51 D CB -0.720 40.147 40.800 0.111 0.000 0.959 51 D HN 0.454 nan 8.370 nan 0.000 0.452 52 C N 0.396 119.770 119.300 0.123 0.000 2.462 52 C HA -0.096 4.364 4.460 0.000 0.000 0.278 52 C C 2.735 177.785 174.990 0.100 0.000 1.253 52 C CA 0.408 59.495 59.018 0.115 0.000 1.713 52 C CB -0.939 26.838 27.740 0.061 0.000 2.049 52 C HN 0.415 nan 8.230 nan 0.000 0.477 53 Q N -0.601 119.236 119.800 0.062 0.000 2.077 53 Q HA -0.251 4.089 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 2.009 57.832 55.803 0.032 0.000 0.853 53 Q CB -0.295 28.458 28.738 0.025 0.000 0.907 53 Q HN 0.730 nan 8.270 nan 0.000 0.418 54 F N -0.928 118.929 119.950 -0.155 0.000 2.060 54 F HA -0.204 4.323 4.527 0.000 0.000 0.295 54 F C 1.481 177.088 175.800 -0.322 0.000 1.120 54 F CA 1.711 59.515 58.000 -0.326 0.000 1.205 54 F CB -0.400 38.251 39.000 -0.580 0.000 0.986 54 F HN 0.151 nan 8.300 nan 0.000 0.470 55 W N 0.669 122.069 121.300 0.167 0.000 2.467 55 W HA -0.046 4.614 4.660 0.000 0.000 0.275 55 W C 2.297 178.923 176.519 0.179 0.000 1.239 55 W CA 0.884 58.300 57.345 0.119 0.000 1.266 55 W CB -0.335 29.149 29.460 0.042 0.000 1.112 55 W HN 0.057 nan 8.180 nan 0.000 0.576 56 E N -0.579 119.774 120.200 0.254 0.000 2.216 56 E HA -0.112 4.238 4.350 0.000 0.000 0.192 56 E C 1.947 178.602 176.600 0.092 0.000 0.988 56 E CA 1.407 57.907 56.400 0.167 0.000 0.834 56 E CB -0.133 29.618 29.700 0.085 0.000 0.772 56 E HN 0.153 nan 8.360 nan 0.000 0.479 57 T N 0.298 114.863 114.554 0.018 0.000 2.770 57 T HA -0.163 4.187 4.350 0.000 0.000 0.263 57 T C 1.240 175.925 174.700 -0.025 0.000 1.039 57 T CA 0.993 63.064 62.100 -0.048 0.000 1.142 57 T CB -0.385 68.403 68.868 -0.134 0.000 0.868 57 T HN 0.404 nan 8.240 nan 0.000 0.435 58 W N 2.054 123.202 121.300 -0.254 0.000 2.342 58 W HA -0.142 4.518 4.660 0.000 0.000 0.297 58 W C 1.841 178.352 176.519 -0.015 0.000 1.213 58 W CA 0.645 57.882 57.345 -0.180 0.000 1.251 58 W CB -0.634 28.711 29.460 -0.192 0.000 1.136 58 W HN 0.154 nan 8.180 nan 0.000 0.526 59 L N 1.696 123.018 121.223 0.165 0.000 2.013 59 L HA -0.032 4.308 4.340 0.000 0.000 0.212 59 L C 2.433 179.199 176.870 -0.173 0.000 1.073 59 L CA 2.794 57.600 54.840 -0.057 0.000 0.753 59 L CB -1.564 40.569 42.059 0.123 0.000 0.890 59 L HN 0.134 nan 8.230 nan 0.000 0.432 60 G N -1.627 107.123 108.800 -0.084 0.000 2.440 60 G HA2 -0.283 3.677 3.960 0.000 0.000 0.218 60 G HA3 -0.283 3.677 3.960 0.000 0.000 0.218 60 G C 1.586 176.413 174.900 -0.123 0.000 1.154 60 G CA 0.972 46.031 45.100 -0.069 0.000 0.767 60 G HN 0.504 nan 8.290 nan 0.000 0.552 61 S N 0.319 115.906 115.700 -0.187 0.000 2.382 61 S HA -0.114 4.356 4.470 0.000 0.000 0.228 61 S C 2.464 176.906 174.600 -0.263 0.000 1.027 61 S CA 1.255 59.332 58.200 -0.205 0.000 0.991 61 S CB -0.159 62.906 63.200 -0.226 0.000 0.823 61 S HN 0.354 nan 8.310 nan 0.000 0.469 62 Q N 0.294 119.833 119.800 -0.435 0.000 2.123 62 Q HA 0.029 4.369 4.340 0.000 0.000 0.199 62 Q C 2.511 178.397 176.000 -0.189 0.000 0.966 62 Q CA 0.800 56.364 55.803 -0.399 0.000 0.845 62 Q CB -0.999 27.343 28.738 -0.660 0.000 0.907 62 Q HN 0.547 nan 8.270 nan 0.000 0.439 63 C N 0.709 119.914 119.300 -0.159 0.000 2.432 63 C HA -0.107 4.353 4.460 0.000 0.000 0.277 63 C C 2.830 177.821 174.990 0.001 0.000 1.249 63 C CA 0.906 59.880 59.018 -0.073 0.000 1.725 63 C CB -0.746 26.961 27.740 -0.055 0.000 2.028 63 C HN 0.461 nan 8.230 nan 0.000 0.477 64 R N 0.830 121.318 120.500 -0.021 0.000 2.091 64 R HA -0.076 4.264 4.340 0.000 0.000 0.238 64 R C 1.831 178.132 176.300 0.003 0.000 1.136 64 R CA 1.636 57.737 56.100 0.001 0.000 0.959 64 R CB -1.057 29.234 30.300 -0.014 0.000 0.856 64 R HN 0.306 nan 8.270 nan 0.000 0.437 65 L N 0.230 121.441 121.223 -0.021 0.000 2.083 65 L HA -0.122 4.218 4.340 0.000 0.000 0.209 65 L C 2.182 179.056 176.870 0.008 0.000 1.083 65 L CA 2.237 57.066 54.840 -0.019 0.000 0.752 65 L CB -1.180 40.853 42.059 -0.044 0.000 0.899 65 L HN 0.441 nan 8.230 nan 0.000 0.433 66 H N -0.246 118.785 119.070 -0.065 0.000 2.321 66 H HA -0.136 4.420 4.556 0.000 0.000 0.300 66 H C 2.063 177.366 175.328 -0.042 0.000 1.087 66 H CA 2.089 58.106 56.048 -0.052 0.000 1.319 66 H CB 0.216 29.943 29.762 -0.058 0.000 1.379 66 H HN 0.425 nan 8.280 nan 0.000 0.501 67 E N 0.063 120.316 120.200 0.088 0.000 2.153 67 E HA -0.137 4.213 4.350 0.000 0.000 0.194 67 E C 2.280 178.855 176.600 -0.042 0.000 0.988 67 E CA 0.989 57.404 56.400 0.024 0.000 0.811 67 E CB 0.044 29.777 29.700 0.055 0.000 0.746 67 E HN 0.511 nan 8.360 nan 0.000 0.466 68 L N 0.138 121.339 121.223 -0.037 0.000 2.072 68 L HA -0.120 4.220 4.340 0.000 0.000 0.205 68 L C 2.602 179.431 176.870 -0.068 0.000 1.079 68 L CA 0.904 55.719 54.840 -0.041 0.000 0.752 68 L CB -0.100 41.943 42.059 -0.027 0.000 0.906 68 L HN -0.022 nan 8.230 nan 0.000 0.436 69 R N -0.230 120.210 120.500 -0.100 0.000 2.062 69 R HA -0.080 4.260 4.340 0.000 0.000 0.229 69 R C 1.674 177.880 176.300 -0.156 0.000 1.128 69 R CA 1.022 57.050 56.100 -0.120 0.000 0.960 69 R CB 0.149 30.371 30.300 -0.131 0.000 0.855 69 R HN 0.163 nan 8.270 nan 0.000 0.432 70 E N 0.282 120.331 120.200 -0.252 0.000 2.463 70 E HA 0.032 4.382 4.350 0.000 0.000 0.193 70 E C -0.337 176.180 176.600 -0.139 0.000 1.041 70 E CA 0.019 56.277 56.400 -0.236 0.000 0.879 70 E CB 0.530 29.978 29.700 -0.419 0.000 0.997 70 E HN 0.110 nan 8.360 nan 0.000 0.478 71 K N 1.444 121.781 120.400 -0.104 0.000 3.177 71 K HA -0.245 4.075 4.320 0.000 0.000 0.266 71 K C -0.150 176.419 176.600 -0.052 0.000 0.937 71 K CA 1.003 57.253 56.287 -0.062 0.000 0.702 71 K CB -1.046 31.425 32.500 -0.049 0.000 1.365 71 K HN 0.262 nan 8.250 nan 0.000 0.466 72 E N -0.199 119.972 120.200 -0.047 0.000 2.422 72 E HA 0.168 4.518 4.350 0.000 0.000 0.289 72 E C -1.079 175.535 176.600 0.022 0.000 0.985 72 E CA -0.930 55.457 56.400 -0.022 0.000 0.812 72 E CB 1.161 30.853 29.700 -0.013 0.000 1.226 72 E HN 0.253 nan 8.360 nan 0.000 0.419 73 R N 3.677 124.157 120.500 -0.033 0.000 2.537 73 R HA 0.070 4.410 4.340 0.000 0.000 0.281 73 R C 0.155 176.462 176.300 0.011 0.000 0.988 73 R CA 0.171 56.230 56.100 -0.069 0.000 1.077 73 R CB 0.255 30.425 30.300 -0.216 0.000 0.932 73 R HN 0.572 nan 8.270 nan 0.000 0.409 74 I N 3.386 123.954 120.570 -0.004 0.000 2.696 74 I HA 0.005 4.175 4.170 0.000 0.000 0.284 74 I C 0.077 176.131 176.117 -0.105 0.000 1.129 74 I CA 0.323 61.528 61.300 -0.159 0.000 1.410 74 I CB 0.943 38.738 38.000 -0.343 0.000 1.399 74 I HN 0.808 nan 8.210 nan 0.000 0.579 75 S N 5.323 120.958 115.700 -0.109 0.000 2.601 75 S HA 0.215 4.685 4.470 0.000 0.000 0.271 75 S C 1.021 175.609 174.600 -0.020 0.000 1.305 75 S CA -0.800 57.385 58.200 -0.025 0.000 1.022 75 S CB 1.691 64.891 63.200 0.000 0.000 0.940 75 S HN 0.536 nan 8.310 nan 0.000 0.525 76 V N 2.379 122.335 119.914 0.071 0.000 2.407 76 V HA -0.176 3.945 4.120 0.000 0.000 0.248 76 V C 2.931 179.030 176.094 0.010 0.000 1.055 76 V CA 2.252 64.623 62.300 0.118 0.000 1.049 76 V CB -1.835 30.148 31.823 0.266 0.000 0.662 76 V HN 1.027 nan 8.190 nan 0.000 0.455 77 A N 0.183 123.024 122.820 0.035 0.000 1.883 77 A HA -0.138 4.182 4.320 0.000 0.000 0.217 77 A C 2.418 179.831 177.584 -0.285 0.000 1.186 77 A CA 2.254 54.162 52.037 -0.216 0.000 0.624 77 A CB -0.768 18.250 19.000 0.030 0.000 0.822 77 A HN 0.580 nan 8.150 nan 0.000 0.444 78 A N -0.527 122.194 122.820 -0.165 0.000 1.929 78 A HA 0.290 4.610 4.320 0.000 0.000 0.216 78 A C 2.460 179.930 177.584 -0.190 0.000 1.176 78 A CA 1.752 53.685 52.037 -0.174 0.000 0.628 78 A CB -0.853 18.034 19.000 -0.188 0.000 0.816 78 A HN 0.982 nan 8.150 nan 0.000 0.444 79 A N 0.441 123.154 122.820 -0.178 0.000 1.898 79 A HA -0.071 4.249 4.320 0.000 0.000 0.216 79 A C 2.525 180.038 177.584 -0.117 0.000 1.181 79 A CA 2.224 54.179 52.037 -0.137 0.000 0.620 79 A CB -0.956 17.993 19.000 -0.084 0.000 0.819 79 A HN 0.958 nan 8.150 nan 0.000 0.442 80 S N -0.307 115.284 115.700 -0.182 0.000 2.382 80 S HA -0.166 4.304 4.470 0.000 0.000 0.228 80 S C 1.897 176.377 174.600 -0.200 0.000 1.027 80 S CA 1.615 59.689 58.200 -0.212 0.000 0.991 80 S CB -0.319 62.618 63.200 -0.439 0.000 0.823 80 S HN 0.555 nan 8.310 nan 0.000 0.469 81 K N 0.582 120.843 120.400 -0.231 0.000 2.217 81 K HA 0.178 4.498 4.320 0.000 0.000 0.202 81 K C 1.963 178.528 176.600 -0.058 0.000 1.051 81 K CA 0.909 57.105 56.287 -0.152 0.000 0.952 81 K CB -0.204 32.204 32.500 -0.154 0.000 0.736 81 K HN 0.430 nan 8.250 nan 0.000 0.453 82 I N 0.831 121.378 120.570 -0.038 0.000 2.179 82 I HA -0.275 3.895 4.170 0.000 0.000 0.242 82 I C 2.249 178.463 176.117 0.162 0.000 1.088 82 I CA 0.852 62.182 61.300 0.051 0.000 1.357 82 I CB -0.370 37.627 38.000 -0.006 0.000 1.051 82 I HN 0.234 nan 8.210 nan 0.000 0.409 83 L N 0.464 121.766 121.223 0.132 0.000 2.027 83 L HA -0.178 4.162 4.340 0.000 0.000 0.206 83 L C 2.717 179.609 176.870 0.037 0.000 1.074 83 L CA 1.912 56.851 54.840 0.164 0.000 0.745 83 L CB -0.753 41.376 42.059 0.116 0.000 0.898 83 L HN 0.093 nan 8.230 nan 0.000 0.433 84 S N -0.311 115.383 115.700 -0.010 0.000 2.359 84 S HA -0.265 4.205 4.470 0.000 0.000 0.223 84 S C 1.848 176.451 174.600 0.006 0.000 1.039 84 S CA 2.144 60.324 58.200 -0.034 0.000 1.042 84 S CB -0.571 62.586 63.200 -0.071 0.000 0.915 84 S HN 0.721 nan 8.310 nan 0.000 0.439 85 N N 0.818 119.529 118.700 0.017 0.000 2.244 85 N HA -0.044 4.696 4.740 0.000 0.000 0.183 85 N C 1.815 177.365 175.510 0.067 0.000 1.016 85 N CA 0.930 54.012 53.050 0.054 0.000 0.866 85 N CB -0.170 38.342 38.487 0.042 0.000 0.980 85 N HN 0.288 nan 8.380 nan 0.000 0.430 86 L N 1.303 122.539 121.223 0.021 0.000 1.988 86 L HA -0.088 4.252 4.340 0.000 0.000 0.207 86 L C 2.051 178.816 176.870 -0.175 0.000 1.071 86 L CA 1.572 56.336 54.840 -0.126 0.000 0.744 86 L CB -0.952 40.922 42.059 -0.309 0.000 0.893 86 L HN 0.010 nan 8.230 nan 0.000 0.433 87 V N -0.318 119.471 119.914 -0.209 0.000 2.380 87 V HA -0.358 3.762 4.120 0.000 0.000 0.251 87 V C 2.416 178.498 176.094 -0.019 0.000 1.063 87 V CA 2.148 64.337 62.300 -0.185 0.000 1.055 87 V CB -0.749 30.981 31.823 -0.155 0.000 0.657 87 V HN 0.588 nan 8.190 nan 0.000 0.455 88 Y N 0.060 120.309 120.300 -0.086 0.000 2.293 88 Y HA -0.219 4.331 4.550 0.000 0.000 0.291 88 Y C 2.647 178.505 175.900 -0.070 0.000 1.137 88 Y CA 1.490 59.553 58.100 -0.061 0.000 1.202 88 Y CB 0.084 38.512 38.460 -0.053 0.000 0.990 88 Y HN 0.238 nan 8.280 nan 0.000 0.537 89 Q N -0.745 118.995 119.800 -0.101 0.000 2.170 89 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 89 Q C 1.371 177.142 176.000 -0.382 0.000 0.976 89 Q CA 1.562 57.213 55.803 -0.253 0.000 0.858 89 Q CB -0.479 28.105 28.738 -0.257 0.000 0.907 89 Q HN 0.682 nan 8.270 nan 0.000 0.433 90 Y N 0.405 120.545 120.300 -0.266 0.000 2.466 90 Y HA 0.111 4.661 4.550 0.000 0.000 0.272 90 Y C 0.733 176.506 175.900 -0.211 0.000 1.169 90 Y CA -0.273 57.691 58.100 -0.227 0.000 1.285 90 Y CB 0.282 38.595 38.460 -0.246 0.000 1.078 90 Y HN -0.128 nan 8.280 nan 0.000 0.523 91 K N 0.634 120.938 120.400 -0.160 0.000 2.473 91 K HA 0.055 4.375 4.320 0.000 0.000 0.277 91 K C 1.171 177.696 176.600 -0.126 0.000 1.052 91 K CA 1.364 57.548 56.287 -0.171 0.000 1.114 91 K CB -0.300 31.996 32.500 -0.340 0.000 0.869 91 K HN 0.558 nan 8.250 nan 0.000 0.481 92 G N 2.452 111.213 108.800 -0.065 0.000 2.254 92 G HA2 -0.331 3.629 3.960 0.000 0.000 0.225 92 G HA3 -0.331 3.629 3.960 0.000 0.000 0.225 92 G C 0.826 175.712 174.900 -0.023 0.000 1.003 92 G CA 0.315 45.387 45.100 -0.047 0.000 0.622 92 G HN 0.757 nan 8.290 nan 0.000 0.507 93 A N 0.143 122.962 122.820 -0.002 0.000 2.119 93 A HA 0.515 4.835 4.320 0.000 0.000 0.217 93 A C 2.585 180.182 177.584 0.022 0.000 1.153 93 A CA 2.378 54.433 52.037 0.029 0.000 0.692 93 A CB -0.464 18.603 19.000 0.111 0.000 0.799 93 A HN 2.528 nan 8.150 nan 0.000 0.458 94 G N -1.835 106.971 108.800 0.009 0.000 2.159 94 G HA2 -0.135 3.825 3.960 0.000 0.000 0.170 94 G HA3 -0.135 3.825 3.960 0.000 0.000 0.170 94 G C 0.048 174.944 174.900 -0.007 0.000 1.007 94 G CA -0.074 45.026 45.100 0.000 0.000 0.672 94 G HN 0.336 nan 8.290 nan 0.000 0.507 95 L N 1.068 122.281 121.223 -0.016 0.000 2.483 95 L HA 0.508 4.848 4.340 0.000 0.000 0.276 95 L C 0.798 177.660 176.870 -0.014 0.000 1.213 95 L CA 0.491 55.312 54.840 -0.032 0.000 0.843 95 L CB 1.388 43.395 42.059 -0.087 0.000 1.107 95 L HN 0.216 nan 8.230 nan 0.000 0.487 96 S N 5.193 120.892 115.700 -0.002 0.000 2.746 96 S HA 0.686 5.157 4.470 0.000 0.000 0.273 96 S C -0.680 173.929 174.600 0.016 0.000 1.172 96 S CA -0.784 57.420 58.200 0.008 0.000 1.116 96 S CB 0.326 63.532 63.200 0.010 0.000 1.057 96 S HN 0.539 nan 8.310 nan 0.000 0.483 97 M N 2.922 122.527 119.600 0.008 0.000 2.365 97 M HA 0.635 5.115 4.480 0.000 0.000 0.287 97 M C -0.555 175.734 176.300 -0.017 0.000 1.154 97 M CA -0.854 54.450 55.300 0.007 0.000 0.941 97 M CB 1.521 34.129 32.600 0.014 0.000 1.704 97 M HN 0.524 nan 8.290 nan 0.000 0.479 98 G N 1.243 110.046 108.800 0.006 0.000 2.574 98 G HA2 0.636 4.596 3.960 0.000 0.000 0.306 98 G HA3 0.636 4.596 3.960 0.000 0.000 0.306 98 G C -1.401 173.492 174.900 -0.012 0.000 1.334 98 G CA -0.356 44.756 45.100 0.019 0.000 0.954 98 G HN 0.764 nan 8.290 nan 0.000 0.500 99 T N 1.288 115.756 114.554 -0.143 0.000 2.896 99 T HA 0.673 5.023 4.350 0.000 0.000 0.297 99 T C -0.832 173.815 174.700 -0.090 0.000 1.108 99 T CA -0.502 61.547 62.100 -0.085 0.000 1.004 99 T CB 1.520 70.341 68.868 -0.080 0.000 1.159 99 T HN 0.338 nan 8.240 nan 0.000 0.499 100 M N 3.908 123.509 119.600 0.001 0.000 2.197 100 M HA 0.551 5.031 4.480 0.000 0.000 0.301 100 M C -1.218 175.117 176.300 0.057 0.000 0.987 100 M CA -0.577 54.750 55.300 0.045 0.000 0.921 100 M CB 1.513 34.181 32.600 0.115 0.000 1.569 100 M HN 0.337 nan 8.290 nan 0.000 0.431 101 I N 3.228 123.855 120.570 0.095 0.000 2.312 101 I HA 0.362 4.532 4.170 0.000 0.000 0.290 101 I C -0.723 175.496 176.117 0.170 0.000 1.008 101 I CA -0.716 60.651 61.300 0.112 0.000 1.226 101 I CB 0.572 38.635 38.000 0.104 0.000 1.371 101 I HN 0.654 nan 8.210 nan 0.000 0.468 102 C N 4.879 124.262 119.300 0.137 0.000 2.408 102 C HA 0.958 5.418 4.460 0.000 0.000 0.321 102 C C 0.633 175.740 174.990 0.195 0.000 1.245 102 C CA -0.548 58.570 59.018 0.166 0.000 1.523 102 C CB 0.871 28.691 27.740 0.133 0.000 2.178 102 C HN 0.994 nan 8.230 nan 0.000 0.488 103 G N 0.855 109.791 108.800 0.227 0.000 2.660 103 G HA2 0.609 4.569 3.960 0.000 0.000 0.290 103 G HA3 0.609 4.569 3.960 0.000 0.000 0.290 103 G C -2.358 172.726 174.900 0.307 0.000 1.432 103 G CA -0.211 45.052 45.100 0.273 0.000 0.807 103 G HN 0.513 nan 8.290 nan 0.000 0.485 104 Y N 1.466 121.875 120.300 0.181 0.000 2.445 104 Y HA 0.488 5.038 4.550 0.000 0.000 0.332 104 Y C 0.987 176.956 175.900 0.115 0.000 1.037 104 Y CA -0.624 57.565 58.100 0.148 0.000 1.296 104 Y CB 1.182 39.728 38.460 0.142 0.000 1.099 104 Y HN 0.814 nan 8.280 nan 0.000 0.496 105 T N -0.660 114.135 114.554 0.402 0.000 3.535 105 T HA 0.143 4.493 4.350 0.000 0.000 0.223 105 T C 0.912 175.755 174.700 0.238 0.000 0.933 105 T CA 1.045 63.277 62.100 0.220 0.000 1.445 105 T CB -0.054 68.884 68.868 0.117 0.000 1.286 105 T HN 0.501 nan 8.240 nan 0.000 0.436 106 E N 1.017 121.282 120.200 0.108 0.000 4.361 106 E HA -0.275 4.075 4.350 0.000 0.000 0.215 106 E C 1.099 177.748 176.600 0.082 0.000 0.799 106 E CA 1.357 57.816 56.400 0.097 0.000 1.186 106 E CB -2.064 27.703 29.700 0.112 0.000 1.631 106 E HN 1.222 nan 8.360 nan 0.000 0.381 107 G N 0.267 109.147 108.800 0.134 0.000 2.632 107 G HA2 -0.220 3.740 3.960 0.000 0.000 0.224 107 G HA3 -0.220 3.740 3.960 0.000 0.000 0.224 107 G C -2.677 172.023 174.900 -0.332 0.000 1.341 107 G CA -0.431 44.666 45.100 -0.005 0.000 0.880 107 G HN 0.098 nan 8.290 nan 0.000 0.566 108 P HA 0.413 nan 4.420 nan 0.000 0.267 108 P C -0.233 177.018 177.300 -0.081 0.000 1.209 108 P CA 0.602 63.419 63.100 -0.473 0.000 0.763 108 P CB 0.993 32.475 31.700 -0.364 0.000 0.816 109 T N 4.339 118.909 114.554 0.026 0.000 2.916 109 T HA 0.613 4.963 4.350 0.000 0.000 0.298 109 T C -0.326 174.441 174.700 0.113 0.000 1.031 109 T CA -0.339 61.798 62.100 0.061 0.000 0.993 109 T CB 0.800 69.729 68.868 0.102 0.000 1.045 109 T HN 0.146 nan 8.240 nan 0.000 0.454 110 I N 2.642 123.251 120.570 0.064 0.000 2.533 110 I HA 0.466 4.636 4.170 0.000 0.000 0.290 110 I C -1.451 174.711 176.117 0.076 0.000 1.056 110 I CA -0.951 60.447 61.300 0.164 0.000 1.057 110 I CB 1.899 40.067 38.000 0.280 0.000 1.240 110 I HN 0.582 nan 8.210 nan 0.000 0.423 111 Y N 5.003 125.403 120.300 0.165 0.000 2.350 111 Y HA 0.338 4.888 4.550 0.000 0.000 0.338 111 Y C -0.495 175.366 175.900 -0.065 0.000 0.961 111 Y CA -0.658 57.494 58.100 0.086 0.000 1.100 111 Y CB 1.801 40.288 38.460 0.044 0.000 1.179 111 Y HN 0.431 nan 8.280 nan 0.000 0.454 112 Y N 3.747 123.874 120.300 -0.289 0.000 2.336 112 Y HA 0.635 5.185 4.550 0.000 0.000 0.335 112 Y C -1.276 174.520 175.900 -0.173 0.000 1.046 112 Y CA -0.843 56.953 58.100 -0.506 0.000 1.198 112 Y CB 0.731 38.472 38.460 -1.197 0.000 1.182 112 Y HN 0.340 nan 8.280 nan 0.000 0.502 113 V N 7.345 126.806 119.914 -0.755 0.000 2.525 113 V HA 0.302 4.422 4.120 0.000 0.000 0.299 113 V C -1.080 174.619 176.094 -0.660 0.000 1.034 113 V CA -0.754 61.213 62.300 -0.554 0.000 0.863 113 V CB 1.608 33.293 31.823 -0.230 0.000 0.999 113 V HN 0.881 nan 8.190 nan 0.000 0.423 114 D N 2.445 122.515 120.400 -0.549 0.000 2.450 114 D HA 0.351 4.991 4.640 0.000 0.000 0.238 114 D C 1.012 177.236 176.300 -0.125 0.000 1.020 114 D CA -0.186 53.629 54.000 -0.308 0.000 1.010 114 D CB 1.632 42.324 40.800 -0.181 0.000 1.342 114 D HN 0.352 nan 8.370 nan 0.000 0.530 115 S N -0.900 114.760 115.700 -0.066 0.000 2.595 115 S HA -0.107 4.363 4.470 0.000 0.000 0.235 115 S C 0.634 175.231 174.600 -0.005 0.000 0.974 115 S CA 0.380 58.555 58.200 -0.041 0.000 0.942 115 S CB -0.331 62.849 63.200 -0.033 0.000 0.766 115 S HN 0.438 nan 8.310 nan 0.000 0.536 116 D N 1.331 121.742 120.400 0.019 0.000 2.347 116 D HA 0.235 4.875 4.640 0.000 0.000 0.213 116 D C 1.579 177.943 176.300 0.106 0.000 0.985 116 D CA 0.952 54.985 54.000 0.056 0.000 0.879 116 D CB 0.001 40.844 40.800 0.072 0.000 0.919 116 D HN 0.592 nan 8.370 nan 0.000 0.526 117 G N -0.054 108.798 108.800 0.087 0.000 2.176 117 G HA2 -0.239 3.721 3.960 0.000 0.000 0.232 117 G HA3 -0.239 3.721 3.960 0.000 0.000 0.232 117 G C 0.525 175.451 174.900 0.043 0.000 0.986 117 G CA 0.163 45.347 45.100 0.140 0.000 0.643 117 G HN 0.278 nan 8.290 nan 0.000 0.522 118 T N 0.745 115.319 114.554 0.034 0.000 2.901 118 T HA 0.488 4.838 4.350 0.000 0.000 0.301 118 T C 0.382 175.080 174.700 -0.003 0.000 1.012 118 T CA 0.470 62.601 62.100 0.052 0.000 1.135 118 T CB 1.282 70.243 68.868 0.155 0.000 0.936 118 T HN 0.560 nan 8.240 nan 0.000 0.539 119 R N 3.440 123.970 120.500 0.050 0.000 2.473 119 R HA 0.546 4.886 4.340 0.000 0.000 0.303 119 R C -1.696 174.722 176.300 0.196 0.000 1.002 119 R CA -0.552 55.590 56.100 0.071 0.000 0.884 119 R CB 0.529 30.839 30.300 0.017 0.000 1.173 119 R HN 0.560 nan 8.270 nan 0.000 0.464 120 L N 4.025 125.407 121.223 0.265 0.000 2.381 120 L HA 0.496 4.836 4.340 0.000 0.000 0.274 120 L C -0.525 176.522 176.870 0.295 0.000 0.988 120 L CA -0.924 54.093 54.840 0.295 0.000 0.824 120 L CB 2.228 44.478 42.059 0.319 0.000 1.263 120 L HN 0.524 nan 8.230 nan 0.000 0.410 121 K N 1.732 122.231 120.400 0.164 0.000 2.205 121 K HA 0.742 5.062 4.320 0.000 0.000 0.279 121 K C -0.190 176.497 176.600 0.144 0.000 1.027 121 K CA -0.162 56.030 56.287 -0.159 0.000 0.932 121 K CB 1.445 33.719 32.500 -0.376 0.000 1.032 121 K HN 0.781 nan 8.250 nan 0.000 0.466 122 G N 1.940 110.852 108.800 0.186 0.000 2.559 122 G HA2 0.124 4.084 3.960 0.000 0.000 0.291 122 G HA3 0.124 4.084 3.960 0.000 0.000 0.291 122 G C -0.830 173.987 174.900 -0.138 0.000 1.424 122 G CA -0.569 44.486 45.100 -0.075 0.000 0.786 122 G HN 0.594 nan 8.290 nan 0.000 0.485 123 D N -0.861 119.388 120.400 -0.253 0.000 2.324 123 D HA 0.168 4.808 4.640 0.000 0.000 0.212 123 D C 0.771 176.982 176.300 -0.149 0.000 0.984 123 D CA 1.041 54.979 54.000 -0.103 0.000 0.885 123 D CB 0.874 41.631 40.800 -0.072 0.000 0.996 123 D HN 0.291 nan 8.370 nan 0.000 0.505 124 I N 0.155 120.487 120.570 -0.396 0.000 2.534 124 I HA 0.350 4.520 4.170 0.000 0.000 0.288 124 I C -1.241 174.635 176.117 -0.402 0.000 1.077 124 I CA -0.676 60.469 61.300 -0.259 0.000 1.051 124 I CB 2.075 39.924 38.000 -0.252 0.000 1.234 124 I HN -0.308 nan 8.210 nan 0.000 0.425 125 F N 4.063 124.079 119.950 0.110 0.000 2.591 125 F HA 0.564 5.091 4.527 0.000 0.000 0.309 125 F C -0.551 175.200 175.800 -0.082 0.000 1.098 125 F CA -0.612 57.444 58.000 0.094 0.000 0.937 125 F CB 2.133 41.204 39.000 0.118 0.000 1.250 125 F HN 0.326 nan 8.300 nan 0.000 0.447 126 C N 2.630 121.913 119.300 -0.029 0.000 2.482 126 C HA 0.849 5.309 4.460 0.000 0.000 0.317 126 C C -0.772 174.218 174.990 0.001 0.000 1.197 126 C CA -0.957 57.906 59.018 -0.259 0.000 1.432 126 C CB 1.394 28.576 27.740 -0.930 0.000 2.062 126 C HN 0.555 nan 8.230 nan 0.000 0.471 127 V N 2.707 122.658 119.914 0.061 0.000 2.709 127 V HA 1.017 5.137 4.120 0.000 0.000 0.308 127 V C 0.299 176.454 176.094 0.102 0.000 1.062 127 V CA 0.486 62.861 62.300 0.125 0.000 0.901 127 V CB 1.465 33.403 31.823 0.192 0.000 1.003 127 V HN 1.472 nan 8.190 nan 0.000 0.425 128 G N 2.746 111.614 108.800 0.113 0.000 2.355 128 G HA2 0.108 4.068 3.960 0.000 0.000 0.619 128 G HA3 0.108 4.068 3.960 0.000 0.000 0.619 128 G C 0.405 175.380 174.900 0.125 0.000 1.337 128 G CA -0.017 45.150 45.100 0.113 0.000 0.993 128 G HN 1.342 nan 8.290 nan 0.000 0.599 129 S N -1.191 114.602 115.700 0.156 0.000 2.500 129 S HA 0.177 4.647 4.470 0.000 0.000 0.239 129 S C 1.938 176.652 174.600 0.189 0.000 0.989 129 S CA 1.850 60.161 58.200 0.184 0.000 0.951 129 S CB 0.177 63.554 63.200 0.296 0.000 0.759 129 S HN 2.038 nan 8.310 nan 0.000 0.523 130 G N 1.258 110.175 108.800 0.196 0.000 3.159 130 G HA2 0.161 4.121 3.960 0.000 0.000 0.232 130 G HA3 0.161 4.121 3.960 0.000 0.000 0.232 130 G C 1.238 176.259 174.900 0.202 0.000 1.116 130 G CA 0.158 45.440 45.100 0.303 0.000 0.767 130 G HN 0.667 nan 8.290 nan 0.000 0.547 131 Q N 1.091 120.947 119.800 0.094 0.000 2.096 131 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 131 Q C 2.251 178.285 176.000 0.057 0.000 0.993 131 Q CA 2.383 58.205 55.803 0.032 0.000 0.862 131 Q CB -1.381 27.408 28.738 0.085 0.000 0.915 131 Q HN 0.344 nan 8.270 nan 0.000 0.416 132 T N -1.481 113.062 114.554 -0.019 0.000 2.759 132 T HA -0.156 4.194 4.350 0.000 0.000 0.269 132 T C 1.478 176.095 174.700 -0.139 0.000 1.042 132 T CA 1.301 63.343 62.100 -0.097 0.000 1.140 132 T CB -0.518 68.135 68.868 -0.358 0.000 0.864 132 T HN 0.309 nan 8.240 nan 0.000 0.455 133 F N 2.449 122.449 119.950 0.084 0.000 2.113 133 F HA 0.288 4.816 4.527 0.000 0.000 0.297 133 F C 3.015 178.848 175.800 0.056 0.000 1.103 133 F CA 0.411 58.451 58.000 0.066 0.000 1.248 133 F CB -1.225 37.809 39.000 0.057 0.000 0.999 133 F HN 0.278 nan 8.300 nan 0.000 0.475 134 A N -1.064 121.867 122.820 0.185 0.000 1.930 134 A HA -0.193 4.127 4.320 0.000 0.000 0.217 134 A C 2.078 179.673 177.584 0.018 0.000 1.175 134 A CA 1.231 53.303 52.037 0.059 0.000 0.627 134 A CB -1.421 17.559 19.000 -0.032 0.000 0.815 134 A HN 0.460 nan 8.150 nan 0.000 0.443 135 Y N 0.027 120.345 120.300 0.030 0.000 2.224 135 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 135 Y C 2.763 178.652 175.900 -0.018 0.000 1.146 135 Y CA 0.727 58.819 58.100 -0.013 0.000 1.182 135 Y CB -0.392 38.044 38.460 -0.040 0.000 0.983 135 Y HN 0.404 nan 8.280 nan 0.000 0.524 136 G N -0.568 108.331 108.800 0.164 0.000 2.446 136 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 136 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 136 G C 1.713 176.654 174.900 0.069 0.000 1.168 136 G CA 1.413 46.570 45.100 0.096 0.000 0.771 136 G HN 0.257 nan 8.290 nan 0.000 0.551 137 V N 0.429 120.384 119.914 0.070 0.000 2.261 137 V HA -0.105 4.015 4.120 0.000 0.000 0.246 137 V C 2.805 178.906 176.094 0.012 0.000 1.047 137 V CA 1.409 63.729 62.300 0.033 0.000 1.015 137 V CB -0.505 31.336 31.823 0.031 0.000 0.642 137 V HN 0.248 nan 8.190 nan 0.000 0.446 138 L N 0.218 121.446 121.223 0.009 0.000 1.989 138 L HA -0.202 4.138 4.340 0.000 0.000 0.211 138 L C 2.258 179.122 176.870 -0.009 0.000 1.071 138 L CA 2.068 56.885 54.840 -0.039 0.000 0.749 138 L CB -1.064 40.963 42.059 -0.053 0.000 0.890 138 L HN 0.343 nan 8.230 nan 0.000 0.431 139 D N -1.168 119.253 120.400 0.035 0.000 2.149 139 D HA -0.152 4.488 4.640 0.000 0.000 0.198 139 D C 2.220 178.539 176.300 0.031 0.000 0.990 139 D CA 1.625 55.641 54.000 0.027 0.000 0.839 139 D CB -0.052 40.761 40.800 0.021 0.000 0.948 139 D HN 0.486 nan 8.370 nan 0.000 0.460 140 S N -0.776 114.937 115.700 0.022 0.000 2.558 140 S HA 0.044 4.514 4.470 0.000 0.000 0.217 140 S C 1.153 175.758 174.600 0.007 0.000 0.975 140 S CA 0.094 58.302 58.200 0.013 0.000 0.912 140 S CB 0.098 63.301 63.200 0.006 0.000 0.776 140 S HN 0.060 nan 8.310 nan 0.000 0.526 141 N N -0.520 118.182 118.700 0.003 0.000 2.159 141 N HA 0.249 4.989 4.740 0.000 0.000 0.217 141 N C -0.649 174.829 175.510 -0.054 0.000 1.223 141 N CA -0.401 52.635 53.050 -0.023 0.000 0.896 141 N CB 0.324 38.795 38.487 -0.026 0.000 1.064 141 N HN 0.509 nan 8.380 nan 0.000 0.518 142 Y N 1.727 121.932 120.300 -0.159 0.000 2.359 142 Y HA 0.424 4.974 4.550 0.000 0.000 0.330 142 Y C -0.625 175.221 175.900 -0.090 0.000 1.143 142 Y CA -0.021 57.950 58.100 -0.216 0.000 1.318 142 Y CB 0.450 38.739 38.460 -0.285 0.000 1.234 142 Y HN -0.261 nan 8.280 nan 0.000 0.522 143 K N 6.233 126.075 120.400 -0.929 0.000 2.498 143 K HA 0.073 4.393 4.320 0.000 0.000 0.254 143 K C -0.250 175.906 176.600 -0.741 0.000 0.933 143 K CA -0.680 55.263 56.287 -0.574 0.000 0.806 143 K CB 0.637 32.995 32.500 -0.236 0.000 1.301 143 K HN 0.853 nan 8.250 nan 0.000 0.432 144 W N 3.637 124.669 121.300 -0.447 0.000 2.374 144 W HA -0.112 4.548 4.660 0.000 0.000 0.288 144 W C -0.502 176.009 176.519 -0.014 0.000 1.218 144 W CA 1.470 58.730 57.345 -0.141 0.000 1.245 144 W CB 0.496 29.978 29.460 0.036 0.000 1.126 144 W HN 0.559 nan 8.180 nan 0.000 0.545 145 D N 1.903 122.271 120.400 -0.052 0.000 2.413 145 D HA 0.037 4.677 4.640 0.000 0.000 0.237 145 D C 0.221 176.484 176.300 -0.063 0.000 1.171 145 D CA 0.140 54.100 54.000 -0.067 0.000 0.839 145 D CB 0.027 40.857 40.800 0.050 0.000 0.950 145 D HN 0.003 nan 8.370 nan 0.000 0.499 146 L N 1.247 122.427 121.223 -0.071 0.000 2.467 146 L HA 0.015 4.355 4.340 0.000 0.000 0.270 146 L C 1.107 178.043 176.870 0.110 0.000 1.205 146 L CA 0.025 54.850 54.840 -0.025 0.000 0.828 146 L CB 0.880 42.867 42.059 -0.120 0.000 1.101 146 L HN -0.052 nan 8.230 nan 0.000 0.479 147 S N 0.979 116.714 115.700 0.058 0.000 2.610 147 S HA 0.300 4.770 4.470 0.000 0.000 0.273 147 S C 1.217 175.899 174.600 0.138 0.000 1.274 147 S CA -0.791 57.465 58.200 0.094 0.000 1.023 147 S CB 1.222 64.437 63.200 0.024 0.000 0.962 147 S HN 0.337 nan 8.310 nan 0.000 0.523 148 V N 1.748 121.773 119.914 0.185 0.000 2.317 148 V HA -0.213 3.907 4.120 0.000 0.000 0.251 148 V C 2.772 178.798 176.094 -0.114 0.000 1.065 148 V CA 2.482 64.821 62.300 0.066 0.000 1.049 148 V CB -1.158 30.658 31.823 -0.012 0.000 0.651 148 V HN 1.060 nan 8.190 nan 0.000 0.450 149 E N -0.163 120.000 120.200 -0.062 0.000 2.051 149 E HA -0.263 4.087 4.350 0.000 0.000 0.192 149 E C 1.872 178.433 176.600 -0.065 0.000 0.991 149 E CA 1.633 57.986 56.400 -0.077 0.000 0.799 149 E CB -0.070 29.602 29.700 -0.046 0.000 0.748 149 E HN 0.606 nan 8.360 nan 0.000 0.449 150 D N -0.025 120.344 120.400 -0.052 0.000 2.149 150 D HA -0.071 4.569 4.640 0.000 0.000 0.201 150 D C 1.717 178.004 176.300 -0.022 0.000 0.972 150 D CA 1.150 55.132 54.000 -0.029 0.000 0.835 150 D CB -0.229 40.543 40.800 -0.047 0.000 0.966 150 D HN 0.267 nan 8.370 nan 0.000 0.476 151 A N 0.602 123.342 122.820 -0.133 0.000 1.877 151 A HA -0.117 4.203 4.320 0.000 0.000 0.216 151 A C 2.329 179.859 177.584 -0.090 0.000 1.186 151 A CA 0.877 52.797 52.037 -0.195 0.000 0.620 151 A CB -0.859 17.612 19.000 -0.882 0.000 0.822 151 A HN 0.206 nan 8.150 nan 0.000 0.443 152 L N -2.117 118.988 121.223 -0.197 0.000 2.043 152 L HA -0.243 4.097 4.340 0.000 0.000 0.212 152 L C 2.601 179.430 176.870 -0.069 0.000 1.075 152 L CA 2.018 56.750 54.840 -0.179 0.000 0.752 152 L CB -0.562 41.331 42.059 -0.276 0.000 0.891 152 L HN 0.639 nan 8.230 nan 0.000 0.432 153 Y N -0.077 120.148 120.300 -0.126 0.000 2.200 153 Y HA -0.273 4.277 4.550 0.000 0.000 0.290 153 Y C 2.365 178.237 175.900 -0.048 0.000 1.137 153 Y CA 1.336 59.377 58.100 -0.099 0.000 1.163 153 Y CB -0.001 38.401 38.460 -0.096 0.000 0.988 153 Y HN 0.039 nan 8.280 nan 0.000 0.518 154 L N 0.501 121.751 121.223 0.046 0.000 2.012 154 L HA -0.108 4.232 4.340 0.000 0.000 0.210 154 L C 2.433 179.296 176.870 -0.012 0.000 1.073 154 L CA 2.430 57.269 54.840 -0.002 0.000 0.748 154 L CB -1.421 40.641 42.059 0.005 0.000 0.891 154 L HN 0.327 nan 8.230 nan 0.000 0.431 155 G N -0.953 107.919 108.800 0.120 0.000 2.446 155 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 155 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 155 G C 1.726 176.609 174.900 -0.028 0.000 1.168 155 G CA 0.861 46.037 45.100 0.126 0.000 0.771 155 G HN 0.436 nan 8.290 nan 0.000 0.551 156 K N 0.209 120.529 120.400 -0.134 0.000 2.063 156 K HA -0.151 4.170 4.320 0.000 0.000 0.208 156 K C 2.598 179.052 176.600 -0.243 0.000 1.048 156 K CA 1.378 57.546 56.287 -0.197 0.000 0.928 156 K CB -0.099 32.212 32.500 -0.315 0.000 0.713 156 K HN 0.161 nan 8.250 nan 0.000 0.442 157 R N 0.701 120.962 120.500 -0.398 0.000 2.092 157 R HA 0.012 4.352 4.340 0.000 0.000 0.231 157 R C 2.042 178.280 176.300 -0.104 0.000 1.119 157 R CA 1.924 57.821 56.100 -0.338 0.000 0.970 157 R CB -0.546 29.458 30.300 -0.494 0.000 0.864 157 R HN 0.092 nan 8.270 nan 0.000 0.440 158 S N 0.352 116.013 115.700 -0.066 0.000 2.383 158 S HA -0.032 4.438 4.470 0.000 0.000 0.227 158 S C 1.702 176.326 174.600 0.040 0.000 1.026 158 S CA 1.049 59.255 58.200 0.009 0.000 0.981 158 S CB -0.163 63.047 63.200 0.016 0.000 0.818 158 S HN 0.197 nan 8.310 nan 0.000 0.472 159 I N 1.271 121.853 120.570 0.020 0.000 2.394 159 I HA -0.049 4.121 4.170 0.000 0.000 0.251 159 I C 2.159 178.300 176.117 0.040 0.000 1.136 159 I CA 0.780 62.103 61.300 0.037 0.000 1.425 159 I CB -1.222 36.797 38.000 0.033 0.000 1.079 159 I HN 0.268 nan 8.210 nan 0.000 0.425 160 L N 1.530 122.768 121.223 0.026 0.000 2.046 160 L HA -0.105 4.235 4.340 0.000 0.000 0.208 160 L C 2.599 179.550 176.870 0.135 0.000 1.077 160 L CA 2.115 56.985 54.840 0.049 0.000 0.747 160 L CB -0.868 41.210 42.059 0.032 0.000 0.896 160 L HN 0.180 nan 8.230 nan 0.000 0.432 161 A N -0.461 122.469 122.820 0.185 0.000 1.883 161 A HA -0.169 4.151 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 2.137 54.327 52.037 0.256 0.000 0.624 161 A CB -1.228 17.893 19.000 0.203 0.000 0.822 161 A HN 0.581 nan 8.150 nan 0.000 0.444 162 A N -0.339 122.546 122.820 0.108 0.000 1.898 162 A HA 0.222 4.542 4.320 0.000 0.000 0.216 162 A C 2.510 180.049 177.584 -0.074 0.000 1.181 162 A CA 1.949 54.019 52.037 0.055 0.000 0.620 162 A CB -1.057 18.053 19.000 0.184 0.000 0.819 162 A HN 1.129 nan 8.150 nan 0.000 0.442 163 A N -0.905 121.903 122.820 -0.021 0.000 1.978 163 A HA -0.213 4.107 4.320 0.000 0.000 0.220 163 A C 2.017 179.524 177.584 -0.128 0.000 1.170 163 A CA 2.268 54.269 52.037 -0.061 0.000 0.636 163 A CB -0.795 18.180 19.000 -0.041 0.000 0.810 163 A HN 0.772 nan 8.150 nan 0.000 0.448 164 H N -0.692 118.237 119.070 -0.236 0.000 2.333 164 H HA 0.056 4.612 4.556 0.000 0.000 0.302 164 H C 2.150 177.271 175.328 -0.345 0.000 1.075 164 H CA 1.765 57.621 56.048 -0.320 0.000 1.348 164 H CB 0.028 29.653 29.762 -0.227 0.000 1.393 164 H HN 0.233 nan 8.280 nan 0.000 0.509 165 R N 0.262 120.394 120.500 -0.613 0.000 2.173 165 R HA 0.043 4.383 4.340 0.000 0.000 0.208 165 R C -0.066 175.822 176.300 -0.687 0.000 1.035 165 R CA 0.491 56.080 56.100 -0.852 0.000 1.004 165 R CB -0.354 29.114 30.300 -1.387 0.000 0.917 165 R HN 0.361 nan 8.270 nan 0.000 0.462 166 D N 0.351 120.425 120.400 -0.543 0.000 2.313 166 D HA 0.218 4.858 4.640 0.000 0.000 0.239 166 D C 0.775 176.934 176.300 -0.235 0.000 1.142 166 D CA -0.085 53.770 54.000 -0.241 0.000 0.847 166 D CB 1.565 42.367 40.800 0.003 0.000 1.082 166 D HN 0.054 nan 8.370 nan 0.000 0.480 167 A N 3.952 126.579 122.820 -0.323 0.000 2.024 167 A HA -0.199 4.121 4.320 0.000 0.000 0.220 167 A C 1.079 178.605 177.584 -0.097 0.000 1.164 167 A CA 1.134 53.005 52.037 -0.276 0.000 0.643 167 A CB -0.597 18.185 19.000 -0.364 0.000 0.806 167 A HN 0.673 nan 8.150 nan 0.000 0.451 168 Y N 0.089 120.378 120.300 -0.018 0.000 2.490 168 Y HA 0.318 4.868 4.550 0.000 0.000 0.281 168 Y C 0.754 176.645 175.900 -0.015 0.000 1.174 168 Y CA -0.769 57.324 58.100 -0.011 0.000 1.295 168 Y CB -0.541 37.930 38.460 0.018 0.000 1.062 168 Y HN 0.082 nan 8.280 nan 0.000 0.522 169 S N -0.835 114.914 115.700 0.082 0.000 2.536 169 S HA 0.827 5.297 4.470 0.000 0.000 0.298 169 S C 0.408 174.999 174.600 -0.015 0.000 1.083 169 S CA -0.138 58.088 58.200 0.043 0.000 0.995 169 S CB 2.137 65.366 63.200 0.048 0.000 1.058 169 S HN 0.518 nan 8.310 nan 0.000 0.488 170 G N 0.227 109.019 108.800 -0.013 0.000 2.373 170 G HA2 0.487 4.447 3.960 0.000 0.000 0.250 170 G HA3 0.487 4.447 3.960 0.000 0.000 0.250 170 G C 0.279 175.161 174.900 -0.029 0.000 1.304 170 G CA 0.287 45.363 45.100 -0.040 0.000 0.948 170 G HN 1.731 nan 8.290 nan 0.000 0.474 171 G N -0.809 107.965 108.800 -0.043 0.000 4.951 171 G HA2 0.278 4.238 3.960 0.000 0.000 0.295 171 G HA3 0.278 4.238 3.960 0.000 0.000 0.295 171 G C 0.920 175.813 174.900 -0.011 0.000 1.540 171 G CA 2.010 47.091 45.100 -0.031 0.000 1.044 171 G HN 2.820 nan 8.290 nan 0.000 0.731 172 S N -1.621 114.084 115.700 0.010 0.000 2.656 172 S HA 0.755 5.225 4.470 0.000 0.000 0.273 172 S C -1.115 173.520 174.600 0.059 0.000 1.168 172 S CA 0.006 58.227 58.200 0.035 0.000 0.817 172 S CB 2.274 65.492 63.200 0.030 0.000 1.146 172 S HN 1.535 nan 8.310 nan 0.000 0.475 173 V N 1.467 121.441 119.914 0.101 0.000 2.495 173 V HA 0.532 4.652 4.120 0.000 0.000 0.298 173 V C -0.681 175.514 176.094 0.170 0.000 1.031 173 V CA -0.713 61.666 62.300 0.132 0.000 0.871 173 V CB 1.231 33.135 31.823 0.135 0.000 0.988 173 V HN 0.930 nan 8.190 nan 0.000 0.432 174 N N 3.889 122.694 118.700 0.174 0.000 2.392 174 N HA 0.688 5.428 4.740 0.000 0.000 0.283 174 N C -1.208 174.452 175.510 0.249 0.000 1.003 174 N CA -0.535 52.652 53.050 0.227 0.000 0.892 174 N CB 1.798 40.464 38.487 0.298 0.000 1.193 174 N HN 0.544 nan 8.380 nan 0.000 0.487 175 L N 2.636 123.943 121.223 0.139 0.000 2.334 175 L HA 0.576 4.916 4.340 0.000 0.000 0.273 175 L C -1.219 175.695 176.870 0.074 0.000 1.013 175 L CA -0.747 54.177 54.840 0.141 0.000 0.816 175 L CB 1.007 43.129 42.059 0.105 0.000 1.278 175 L HN 0.518 nan 8.230 nan 0.000 0.431 176 Y N 0.147 120.575 120.300 0.214 0.000 2.534 176 Y HA 0.375 4.925 4.550 0.000 0.000 0.345 176 Y C -0.627 175.486 175.900 0.355 0.000 1.031 176 Y CA -0.731 57.556 58.100 0.310 0.000 1.022 176 Y CB 1.919 40.489 38.460 0.184 0.000 1.292 176 Y HN 0.461 nan 8.280 nan 0.000 0.459 177 H N 1.848 121.239 119.070 0.535 0.000 2.609 177 H HA 0.740 5.296 4.556 0.000 0.000 0.344 177 H C -1.857 173.735 175.328 0.438 0.000 1.040 177 H CA -0.922 55.372 56.048 0.410 0.000 1.216 177 H CB 1.420 31.438 29.762 0.426 0.000 1.529 177 H HN 0.493 nan 8.280 nan 0.000 0.519 178 V N 5.338 125.501 119.914 0.416 0.000 2.384 178 V HA 0.236 4.356 4.120 0.000 0.000 0.287 178 V C 0.397 176.594 176.094 0.173 0.000 1.020 178 V CA -0.506 61.969 62.300 0.292 0.000 0.850 178 V CB 1.243 33.282 31.823 0.361 0.000 0.987 178 V HN 0.905 nan 8.190 nan 0.000 0.436 179 T N 0.004 114.564 114.554 0.009 0.000 2.942 179 T HA 0.409 4.759 4.350 0.000 0.000 0.289 179 T C 0.846 175.415 174.700 -0.219 0.000 1.044 179 T CA -0.446 61.592 62.100 -0.104 0.000 1.023 179 T CB 1.996 70.710 68.868 -0.257 0.000 1.123 179 T HN 0.645 nan 8.240 nan 0.000 0.512 180 E N 0.176 119.872 120.200 -0.840 0.000 2.209 180 E HA -0.138 4.212 4.350 0.000 0.000 0.196 180 E C -0.087 176.454 176.600 -0.098 0.000 0.993 180 E CA 1.013 57.023 56.400 -0.650 0.000 0.819 180 E CB 0.058 29.245 29.700 -0.856 0.000 0.745 180 E HN 0.617 nan 8.360 nan 0.000 0.477 184 W N -0.227 121.040 121.300 -0.056 0.000 2.448 184 W HA 0.756 5.416 4.660 0.000 0.000 0.339 184 W C -1.327 175.241 176.519 0.081 0.000 1.124 184 W CA -1.210 56.178 57.345 0.072 0.000 1.262 184 W CB 0.870 30.434 29.460 0.174 0.000 1.251 184 W HN 0.206 nan 8.180 nan 0.000 0.597 185 I N 3.363 124.242 120.570 0.515 0.000 2.389 185 I HA 0.144 4.314 4.170 0.000 0.000 0.288 185 I C -0.482 175.857 176.117 0.371 0.000 0.999 185 I CA -2.196 59.293 61.300 0.315 0.000 1.129 185 I CB 0.110 38.166 38.000 0.092 0.000 1.288 185 I HN 0.395 nan 8.210 nan 0.000 0.444 186 Y N 5.952 126.349 120.300 0.161 0.000 2.411 186 Y HA 0.152 4.702 4.550 0.000 0.000 0.333 186 Y C 0.587 176.271 175.900 -0.359 0.000 1.186 186 Y CA 0.431 58.356 58.100 -0.292 0.000 1.381 186 Y CB 0.399 38.713 38.460 -0.244 0.000 1.273 186 Y HN 0.456 nan 8.280 nan 0.000 0.546 187 H N 4.698 123.369 119.070 -0.665 0.000 2.505 187 H HA 0.314 4.870 4.556 0.000 0.000 0.260 187 H C 0.656 175.613 175.328 -0.619 0.000 1.168 187 H CA 0.376 56.151 56.048 -0.455 0.000 0.945 187 H CB -0.016 29.667 29.762 -0.132 0.000 1.800 187 H HN 0.964 nan 8.280 nan 0.000 0.586 188 G N 1.688 109.696 108.800 -1.320 0.000 2.758 188 G HA2 -0.252 3.708 3.960 0.000 0.000 0.686 188 G HA3 -0.252 3.708 3.960 0.000 0.000 0.686 188 G C -0.514 173.897 174.900 -0.815 0.000 1.389 188 G CA -0.584 43.920 45.100 -0.992 0.000 0.845 188 G HN 0.464 nan 8.290 nan 0.000 0.572 189 N N 0.661 119.014 118.700 -0.579 0.000 2.444 189 N HA 0.356 5.096 4.740 0.000 0.000 0.262 189 N C -0.803 174.395 175.510 -0.520 0.000 0.974 189 N CA -0.515 52.338 53.050 -0.328 0.000 0.933 189 N CB 0.489 38.948 38.487 -0.046 0.000 1.137 189 N HN 0.583 nan 8.380 nan 0.000 0.498 190 H N 2.008 121.079 119.070 0.001 0.000 2.638 190 H HA 0.101 4.657 4.556 0.000 0.000 0.303 190 H C -0.774 174.558 175.328 0.006 0.000 1.034 190 H CA -0.595 55.453 56.048 -0.000 0.000 1.225 190 H CB 0.907 30.662 29.762 -0.012 0.000 1.394 190 H HN 0.636 nan 8.280 nan 0.000 0.477 191 D N 2.616 123.065 120.400 0.081 0.000 2.487 191 D HA -0.050 4.590 4.640 0.000 0.000 0.243 191 D C 1.111 177.443 176.300 0.054 0.000 1.154 191 D CA -0.098 53.933 54.000 0.053 0.000 0.876 191 D CB 1.157 41.983 40.800 0.043 0.000 1.161 191 D HN 0.179 nan 8.370 nan 0.000 0.478 192 V N 4.322 124.248 119.914 0.020 0.000 2.490 192 V HA -0.126 3.994 4.120 0.000 0.000 0.250 192 V C 2.342 178.410 176.094 -0.042 0.000 1.061 192 V CA 2.046 64.337 62.300 -0.014 0.000 1.064 192 V CB -0.882 30.910 31.823 -0.051 0.000 0.670 192 V HN 0.846 nan 8.190 nan 0.000 0.461 193 G N 0.140 108.919 108.800 -0.034 0.000 2.514 193 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 193 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 193 G C 1.442 176.376 174.900 0.057 0.000 1.198 193 G CA 1.169 46.253 45.100 -0.026 0.000 0.780 193 G HN 0.580 nan 8.290 nan 0.000 0.565 194 E N -0.141 120.130 120.200 0.117 0.000 2.047 194 E HA -0.041 4.309 4.350 0.000 0.000 0.191 194 E C 2.392 179.074 176.600 0.137 0.000 0.987 194 E CA 0.638 57.147 56.400 0.181 0.000 0.799 194 E CB -0.248 29.535 29.700 0.138 0.000 0.752 194 E HN 0.287 nan 8.360 nan 0.000 0.449 195 L N 0.762 122.033 121.223 0.080 0.000 2.081 195 L HA -0.196 4.144 4.340 0.000 0.000 0.212 195 L C 2.030 178.892 176.870 -0.012 0.000 1.080 195 L CA 1.585 56.451 54.840 0.043 0.000 0.754 195 L CB -0.497 41.580 42.059 0.030 0.000 0.893 195 L HN 0.101 nan 8.230 nan 0.000 0.433 196 F N -1.043 118.761 119.950 -0.243 0.000 2.075 196 F HA -0.244 4.283 4.527 0.000 0.000 0.297 196 F C 1.952 177.551 175.800 -0.333 0.000 1.113 196 F CA 1.978 59.699 58.000 -0.465 0.000 1.218 196 F CB -0.603 37.914 39.000 -0.804 0.000 0.984 196 F HN 0.120 nan 8.300 nan 0.000 0.472 197 W N 0.939 122.235 121.300 -0.007 0.000 2.338 197 W HA -0.182 4.478 4.660 0.000 0.000 0.304 197 W C 2.662 179.115 176.519 -0.111 0.000 1.212 197 W CA 1.290 58.595 57.345 -0.067 0.000 1.264 197 W CB -0.534 28.956 29.460 0.050 0.000 1.142 197 W HN -0.045 nan 8.180 nan 0.000 0.512 198 K N 0.672 121.170 120.400 0.163 0.000 1.991 198 K HA -0.232 4.088 4.320 0.000 0.000 0.212 198 K C 1.751 178.370 176.600 0.032 0.000 1.049 198 K CA 2.281 58.622 56.287 0.090 0.000 0.932 198 K CB -0.674 31.875 32.500 0.081 0.000 0.717 198 K HN -0.009 nan 8.250 nan 0.000 0.441 199 V N 2.076 121.982 119.914 -0.014 0.000 2.392 199 V HA -0.266 3.854 4.120 0.000 0.000 0.249 199 V C 2.551 178.631 176.094 -0.023 0.000 1.059 199 V CA 2.108 64.411 62.300 0.005 0.000 1.051 199 V CB -0.578 31.246 31.823 0.001 0.000 0.658 199 V HN 0.451 nan 8.190 nan 0.000 0.455 200 K N 0.064 120.379 120.400 -0.142 0.000 2.002 200 K HA -0.265 4.055 4.320 0.000 0.000 0.209 200 K C 2.294 178.894 176.600 0.000 0.000 1.048 200 K CA 2.150 58.380 56.287 -0.094 0.000 0.930 200 K CB -0.164 32.206 32.500 -0.217 0.000 0.714 200 K HN 0.596 nan 8.250 nan 0.000 0.438 201 E N 0.575 120.793 120.200 0.028 0.000 2.031 201 E HA -0.210 4.140 4.350 0.000 0.000 0.193 201 E C 1.739 178.348 176.600 0.014 0.000 0.994 201 E CA 1.504 57.924 56.400 0.033 0.000 0.800 201 E CB 0.058 29.785 29.700 0.044 0.000 0.752 201 E HN 0.362 nan 8.360 nan 0.000 0.447 202 E N -0.153 120.055 120.200 0.013 0.000 2.204 202 E HA -0.183 4.167 4.350 0.000 0.000 0.194 202 E C 1.831 178.425 176.600 -0.010 0.000 0.989 202 E CA 0.919 57.318 56.400 -0.001 0.000 0.824 202 E CB 0.088 29.789 29.700 0.001 0.000 0.756 202 E HN 0.316 nan 8.360 nan 0.000 0.477 203 E N -1.176 119.024 120.200 0.000 0.000 2.372 203 E HA 0.028 4.378 4.350 0.000 0.000 0.201 203 E C 1.083 177.668 176.600 -0.025 0.000 0.938 203 E CA 0.605 57.000 56.400 -0.009 0.000 0.944 203 E CB 0.595 30.309 29.700 0.023 0.000 0.937 203 E HN 0.236 nan 8.360 nan 0.000 0.495 204 G N 1.313 110.101 108.800 -0.019 0.000 2.176 204 G HA2 -0.321 3.639 3.960 0.000 0.000 0.253 204 G HA3 -0.321 3.639 3.960 0.000 0.000 0.253 204 G C 0.414 175.287 174.900 -0.045 0.000 0.979 204 G CA 0.586 45.673 45.100 -0.021 0.000 0.641 204 G HN 0.464 nan 8.290 nan 0.000 0.530 205 S N -0.675 114.972 115.700 -0.089 0.000 2.641 205 S HA 0.639 5.109 4.470 0.000 0.000 0.261 205 S C 0.672 175.180 174.600 -0.153 0.000 1.257 205 S CA 0.312 58.375 58.200 -0.228 0.000 0.983 205 S CB 0.460 63.406 63.200 -0.424 0.000 0.990 205 S HN 1.290 nan 8.310 nan 0.000 0.572 206 F N -0.438 119.453 119.950 -0.098 0.000 3.074 206 F HA -0.181 4.346 4.527 0.000 0.000 0.287 206 F C 1.159 176.952 175.800 -0.011 0.000 0.932 206 F CA 0.520 58.470 58.000 -0.084 0.000 0.995 206 F CB -2.661 36.171 39.000 -0.279 0.000 0.966 206 F HN 0.807 nan 8.300 nan 0.000 0.721 207 N N 0.909 119.659 118.700 0.083 0.000 2.289 207 N HA -0.195 4.545 4.740 0.000 0.000 0.184 207 N C 1.629 177.213 175.510 0.123 0.000 1.016 207 N CA 1.648 54.749 53.050 0.085 0.000 0.872 207 N CB -0.149 38.359 38.487 0.035 0.000 0.973 207 N HN 0.463 nan 8.380 nan 0.000 0.433 208 N N -0.611 118.176 118.700 0.146 0.000 2.381 208 N HA -0.052 4.688 4.740 0.000 0.000 0.182 208 N C -0.748 174.876 175.510 0.190 0.000 1.025 208 N CA 0.309 53.450 53.050 0.152 0.000 0.888 208 N CB 0.191 38.771 38.487 0.154 0.000 0.965 208 N HN -0.026 nan 8.380 nan 0.000 0.438 209 V N 1.886 121.954 119.914 0.256 0.000 2.498 209 V HA 0.232 4.352 4.120 0.000 0.000 0.279 209 V C 0.461 176.732 176.094 0.294 0.000 1.048 209 V CA -0.680 61.792 62.300 0.286 0.000 0.967 209 V CB 1.324 33.371 31.823 0.372 0.000 0.988 209 V HN 0.074 nan 8.190 nan 0.000 0.473 210 I N 4.356 125.084 120.570 0.263 0.000 2.396 210 I HA 0.477 4.647 4.170 0.000 0.000 0.289 210 I C 0.971 177.263 176.117 0.292 0.000 1.056 210 I CA 0.562 61.993 61.300 0.220 0.000 1.365 210 I CB 0.827 38.910 38.000 0.139 0.000 1.407 210 I HN 0.778 nan 8.210 nan 0.000 0.509 211 G N 0.000 108.926 108.800 0.210 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 45.102 45.100 0.004 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925