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 3gpt_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 0.000 174.760 174.700 0.100 0.000 1.109 1 T CA 0.000 62.158 62.100 0.097 0.000 1.349 1 T CB 0.000 68.914 68.868 0.077 0.000 0.612 2 T N 2.540 117.141 114.554 0.079 0.000 3.011 2 T HA 0.750 5.100 4.350 0.000 0.000 0.303 2 T C -0.536 174.198 174.700 0.057 0.000 0.997 2 T CA -0.878 61.266 62.100 0.073 0.000 1.007 2 T CB 1.590 70.505 68.868 0.079 0.000 1.017 2 T HN 0.876 nan 8.240 nan 0.000 0.443 3 T N 1.942 116.525 114.554 0.048 0.000 2.912 3 T HA 0.848 5.198 4.350 0.000 0.000 0.299 3 T C -0.894 173.828 174.700 0.038 0.000 1.052 3 T CA -1.012 61.118 62.100 0.050 0.000 0.996 3 T CB 1.655 70.558 68.868 0.058 0.000 1.070 3 T HN 0.606 nan 8.240 nan 0.000 0.465 4 L N -0.876 120.378 121.223 0.052 0.000 2.479 4 L HA 1.045 5.385 4.340 0.000 0.000 0.255 4 L C -1.541 175.388 176.870 0.098 0.000 1.026 4 L CA -1.402 53.476 54.840 0.064 0.000 0.842 4 L CB 1.077 43.159 42.059 0.039 0.000 1.444 4 L HN 1.257 nan 8.230 nan 0.000 0.409 5 A N 1.823 124.732 122.820 0.148 0.000 2.540 5 A HA 0.853 5.173 4.320 0.000 0.000 0.297 5 A C -1.511 176.193 177.584 0.200 0.000 1.056 5 A CA -0.365 51.740 52.037 0.113 0.000 0.700 5 A CB 1.500 20.592 19.000 0.152 0.000 1.280 5 A HN 1.168 nan 8.150 nan 0.000 0.398 6 F N -0.376 119.630 119.950 0.093 0.000 2.619 6 F HA 0.839 5.366 4.527 0.000 0.000 0.308 6 F C -0.595 175.322 175.800 0.195 0.000 1.097 6 F CA -0.995 57.046 58.000 0.068 0.000 0.953 6 F CB 1.395 40.385 39.000 -0.017 0.000 1.287 6 F HN 0.595 nan 8.300 nan 0.000 0.446 7 R N 2.512 123.306 120.500 0.489 0.000 2.404 7 R HA 0.761 5.101 4.340 0.000 0.000 0.291 7 R C -1.245 175.461 176.300 0.677 0.000 1.025 7 R CA -0.509 55.885 56.100 0.489 0.000 0.991 7 R CB 1.272 31.823 30.300 0.418 0.000 1.053 7 R HN 0.849 nan 8.270 nan 0.000 0.479 8 F N -1.028 118.839 119.950 -0.138 0.000 2.831 8 F HA 0.201 4.728 4.527 0.000 0.000 0.318 8 F C -0.919 174.038 175.800 -1.404 0.000 1.174 8 F CA -1.465 56.042 58.000 -0.822 0.000 0.918 8 F CB 1.017 39.893 39.000 -0.207 0.000 1.364 8 F HN 0.231 nan 8.300 nan 0.000 0.475 9 Q N 2.667 121.363 119.800 -1.841 0.000 2.436 9 Q HA -0.052 4.288 4.340 0.000 0.000 0.292 9 Q C 0.326 175.795 176.000 -0.884 0.000 1.229 9 Q CA 0.333 55.459 55.803 -1.128 0.000 1.008 9 Q CB 0.448 28.828 28.738 -0.596 0.000 1.220 9 Q HN 0.751 nan 8.270 nan 0.000 0.432 10 K N 2.340 122.787 120.400 0.078 0.000 2.651 10 K HA -0.204 4.116 4.320 0.000 0.000 0.195 10 K C 0.880 177.529 176.600 0.081 0.000 1.049 10 K CA 1.335 57.663 56.287 0.068 0.000 0.917 10 K CB -0.688 31.844 32.500 0.053 0.000 0.771 10 K HN 0.692 nan 8.250 nan 0.000 0.520 11 G N -0.719 107.613 108.800 -0.781 0.000 3.364 11 G HA2 0.686 4.646 3.960 0.000 0.000 0.191 11 G HA3 0.686 4.646 3.960 0.000 0.000 0.191 11 G C -0.840 174.160 174.900 0.166 0.000 1.352 11 G CA -0.718 44.327 45.100 -0.091 0.000 0.758 11 G HN 0.116 nan 8.290 nan 0.000 0.730 12 I N 0.809 121.638 120.570 0.431 0.000 2.686 12 I HA 0.404 4.574 4.170 0.000 0.000 0.295 12 I C -1.262 174.998 176.117 0.238 0.000 1.114 12 I CA -0.710 60.784 61.300 0.324 0.000 1.038 12 I CB 2.616 40.735 38.000 0.199 0.000 1.238 12 I HN 0.076 nan 8.210 nan 0.000 0.420 13 I N 5.786 126.188 120.570 -0.279 0.000 2.377 13 I HA 0.493 4.663 4.170 0.000 0.000 0.293 13 I C -0.305 175.643 176.117 -0.281 0.000 0.987 13 I CA -0.797 60.246 61.300 -0.428 0.000 1.185 13 I CB 1.805 39.147 38.000 -1.097 0.000 1.341 13 I HN 0.156 nan 8.210 nan 0.000 0.455 14 V N 5.168 125.067 119.914 -0.025 0.000 2.531 14 V HA 0.821 4.941 4.120 0.000 0.000 0.301 14 V C -0.131 176.034 176.094 0.118 0.000 1.034 14 V CA -0.552 61.775 62.300 0.046 0.000 0.865 14 V CB 1.806 33.669 31.823 0.066 0.000 0.995 14 V HN 0.899 nan 8.190 nan 0.000 0.424 15 A N 4.622 127.494 122.820 0.086 0.000 2.422 15 A HA 0.995 5.316 4.320 0.000 0.000 0.302 15 A C -0.899 176.741 177.584 0.094 0.000 1.041 15 A CA -0.514 51.588 52.037 0.107 0.000 0.708 15 A CB 2.157 21.197 19.000 0.067 0.000 1.257 15 A HN 1.633 nan 8.150 nan 0.000 0.414 16 V N -0.250 119.730 119.914 0.109 0.000 3.159 16 V HA 0.811 4.931 4.120 0.000 0.000 0.308 16 V C -0.753 175.389 176.094 0.081 0.000 1.190 16 V CA -0.665 61.685 62.300 0.085 0.000 1.037 16 V CB 1.943 33.813 31.823 0.078 0.000 1.060 16 V HN 1.033 nan 8.190 nan 0.000 0.437 17 D N 1.206 121.643 120.400 0.062 0.000 2.506 17 D HA 0.451 5.091 4.640 0.000 0.000 0.272 17 D C 0.389 176.716 176.300 0.045 0.000 1.214 17 D CA 0.127 54.157 54.000 0.050 0.000 1.067 17 D CB 1.889 42.711 40.800 0.037 0.000 1.117 17 D HN 1.168 nan 8.370 nan 0.000 0.578 18 S N -1.736 113.981 115.700 0.029 0.000 2.941 18 S HA 0.173 4.643 4.470 0.000 0.000 0.251 18 S C 0.298 174.895 174.600 -0.005 0.000 1.029 18 S CA -0.822 57.389 58.200 0.018 0.000 1.062 18 S CB 0.088 63.302 63.200 0.024 0.000 0.977 18 S HN 0.534 nan 8.310 nan 0.000 0.552 19 R N 1.256 121.752 120.500 -0.007 0.000 2.428 19 R HA 0.761 5.101 4.340 0.000 0.000 0.294 19 R C -0.866 175.415 176.300 -0.032 0.000 1.000 19 R CA -0.141 55.942 56.100 -0.029 0.000 0.960 19 R CB 1.123 31.410 30.300 -0.022 0.000 1.076 19 R HN 0.368 nan 8.270 nan 0.000 0.475 20 A N 2.485 125.264 122.820 -0.068 0.000 2.343 20 A HA 0.530 4.850 4.320 0.000 0.000 0.308 20 A C -0.936 176.577 177.584 -0.119 0.000 1.092 20 A CA -0.629 51.366 52.037 -0.071 0.000 0.751 20 A CB 1.597 20.561 19.000 -0.060 0.000 1.203 20 A HN 0.815 nan 8.150 nan 0.000 0.452 21 T N -1.107 113.382 114.554 -0.109 0.000 2.909 21 T HA 0.793 5.143 4.350 0.000 0.000 0.299 21 T C -0.565 174.079 174.700 -0.094 0.000 1.073 21 T CA -0.139 61.882 62.100 -0.131 0.000 0.999 21 T CB 1.877 70.653 68.868 -0.154 0.000 1.098 21 T HN 1.828 nan 8.240 nan 0.000 0.477 22 A N 1.619 124.447 122.820 0.013 0.000 2.483 22 A HA 0.862 5.182 4.320 0.000 0.000 0.308 22 A C 1.034 178.655 177.584 0.062 0.000 1.291 22 A CA 0.128 52.195 52.037 0.050 0.000 0.774 22 A CB -0.149 18.949 19.000 0.163 0.000 1.134 22 A HN 2.303 nan 8.150 nan 0.000 0.471 23 G N 2.446 111.217 108.800 -0.049 0.000 2.523 23 G HA2 -0.311 3.649 3.960 0.000 0.000 0.271 23 G HA3 -0.311 3.649 3.960 0.000 0.000 0.271 23 G C 0.603 175.527 174.900 0.042 0.000 1.146 23 G CA 0.439 45.536 45.100 -0.004 0.000 0.961 23 G HN 0.722 nan 8.290 nan 0.000 0.549 24 N N 0.461 119.243 118.700 0.137 0.000 2.299 24 N HA 0.071 4.811 4.740 0.000 0.000 0.187 24 N C 0.528 176.165 175.510 0.211 0.000 1.099 24 N CA 0.413 53.571 53.050 0.180 0.000 0.867 24 N CB 0.199 38.780 38.487 0.156 0.000 0.974 24 N HN 0.593 nan 8.380 nan 0.000 0.477 25 W N 2.435 123.739 121.300 0.007 0.000 2.345 25 W HA 0.230 4.890 4.660 0.000 0.000 0.308 25 W C -0.955 175.563 176.519 -0.001 0.000 1.273 25 W CA -0.367 56.979 57.345 0.002 0.000 1.243 25 W CB 0.684 30.138 29.460 -0.010 0.000 1.260 25 W HN -0.378 nan 8.180 nan 0.000 0.509 26 V N 9.041 128.575 119.914 -0.633 0.000 2.338 26 V HA 0.027 4.147 4.120 0.000 0.000 0.255 26 V C 1.265 176.588 176.094 -1.286 0.000 1.082 26 V CA 0.591 62.475 62.300 -0.693 0.000 0.951 26 V CB 0.093 31.655 31.823 -0.435 0.000 1.102 26 V HN 0.802 nan 8.190 nan 0.000 0.489 27 A N 3.994 126.250 122.820 -0.940 0.000 1.969 27 A HA 0.130 4.450 4.320 0.000 0.000 0.218 27 A C 1.174 178.560 177.584 -0.329 0.000 1.169 27 A CA 1.370 53.047 52.037 -0.599 0.000 0.635 27 A CB 0.101 19.036 19.000 -0.108 0.000 0.810 27 A HN 0.784 nan 8.150 nan 0.000 0.445 28 S N -2.718 112.815 115.700 -0.277 0.000 2.565 28 S HA 0.418 4.888 4.470 0.000 0.000 0.274 28 S C -0.894 173.624 174.600 -0.137 0.000 1.144 28 S CA -0.568 57.533 58.200 -0.164 0.000 0.849 28 S CB 1.043 64.193 63.200 -0.084 0.000 1.103 28 S HN 0.213 nan 8.310 nan 0.000 0.455 29 Q N 1.444 121.184 119.800 -0.100 0.000 2.171 29 Q HA 0.179 4.520 4.340 0.000 0.000 0.218 29 Q C 0.295 176.272 176.000 -0.038 0.000 0.822 29 Q CA 0.405 56.165 55.803 -0.072 0.000 0.987 29 Q CB 1.216 29.911 28.738 -0.072 0.000 1.144 29 Q HN 0.835 nan 8.270 nan 0.000 0.494 30 T N -2.885 111.649 114.554 -0.033 0.000 3.533 30 T HA 0.378 4.728 4.350 0.000 0.000 0.275 30 T C 0.098 174.792 174.700 -0.009 0.000 1.000 30 T CA -0.257 61.835 62.100 -0.014 0.000 1.015 30 T CB 0.038 68.899 68.868 -0.011 0.000 1.153 30 T HN -0.226 nan 8.240 nan 0.000 0.504 31 V N 1.647 121.554 119.914 -0.011 0.000 2.686 31 V HA 0.507 4.627 4.120 0.000 0.000 0.295 31 V C 0.072 176.167 176.094 0.002 0.000 1.057 31 V CA -0.750 61.545 62.300 -0.008 0.000 1.012 31 V CB 1.353 33.169 31.823 -0.013 0.000 1.006 31 V HN 0.339 nan 8.190 nan 0.000 0.477 32 K N 2.901 123.298 120.400 -0.004 0.000 2.201 32 K HA 0.415 4.735 4.320 0.000 0.000 0.278 32 K C 0.254 176.849 176.600 -0.008 0.000 1.027 32 K CA 0.019 56.303 56.287 -0.005 0.000 0.909 32 K CB 0.758 33.241 32.500 -0.029 0.000 1.062 32 K HN 0.468 nan 8.250 nan 0.000 0.465 33 K N 0.933 121.333 120.400 0.001 0.000 2.469 33 K HA 0.224 4.545 4.320 0.000 0.000 0.204 33 K C -0.719 175.859 176.600 -0.036 0.000 1.047 33 K CA -0.091 56.193 56.287 -0.005 0.000 1.072 33 K CB 1.000 33.511 32.500 0.018 0.000 0.863 33 K HN 0.158 nan 8.250 nan 0.000 0.530 34 V N 2.515 122.382 119.914 -0.080 0.000 2.531 34 V HA 0.353 4.473 4.120 0.000 0.000 0.301 34 V C -0.676 175.277 176.094 -0.235 0.000 1.034 34 V CA -0.877 61.301 62.300 -0.203 0.000 0.865 34 V CB 2.062 33.672 31.823 -0.354 0.000 0.995 34 V HN 0.101 nan 8.190 nan 0.000 0.424 35 I N 3.651 124.086 120.570 -0.224 0.000 2.354 35 I HA 0.386 4.556 4.170 0.000 0.000 0.292 35 I C 0.506 176.464 176.117 -0.265 0.000 0.989 35 I CA -0.410 60.778 61.300 -0.186 0.000 1.188 35 I CB 1.764 39.708 38.000 -0.093 0.000 1.342 35 I HN 0.704 nan 8.210 nan 0.000 0.457 36 E N 6.267 126.306 120.200 -0.268 0.000 1.861 36 E HA 0.142 4.492 4.350 0.000 0.000 0.263 36 E C 1.142 177.721 176.600 -0.034 0.000 1.137 36 E CA -0.315 55.928 56.400 -0.263 0.000 0.944 36 E CB 0.637 30.197 29.700 -0.233 0.000 1.092 36 E HN 0.384 nan 8.360 nan 0.000 0.420 37 I N 1.845 122.406 120.570 -0.014 0.000 2.113 37 I HA -0.287 3.883 4.170 0.000 0.000 0.242 37 I C 0.927 177.101 176.117 0.094 0.000 1.064 37 I CA 1.639 62.962 61.300 0.038 0.000 1.320 37 I CB -1.399 36.633 38.000 0.053 0.000 1.028 37 I HN 0.528 nan 8.210 nan 0.000 0.406 38 N N -2.193 116.622 118.700 0.191 0.000 3.116 38 N HA 0.214 4.954 4.740 0.000 0.000 0.244 38 N C -2.688 173.026 175.510 0.341 0.000 1.485 38 N CA -1.406 51.776 53.050 0.220 0.000 0.884 38 N CB 0.535 39.137 38.487 0.191 0.000 1.415 38 N HN -0.347 nan 8.380 nan 0.000 0.524 39 P HA -0.005 nan 4.420 nan 0.000 0.221 39 P C -0.023 176.879 177.300 -0.663 0.000 1.141 39 P CA 1.439 64.277 63.100 -0.437 0.000 0.794 39 P CB -0.100 31.169 31.700 -0.719 0.000 0.764 40 F N -2.860 117.150 119.950 0.101 0.000 2.724 40 F HA 0.257 4.784 4.527 0.000 0.000 0.306 40 F C 0.913 176.877 175.800 0.273 0.000 1.100 40 F CA -0.118 57.964 58.000 0.136 0.000 1.255 40 F CB 0.243 39.282 39.000 0.066 0.000 1.072 40 F HN -0.290 nan 8.300 nan 0.000 0.589 41 L N 1.807 123.300 121.223 0.450 0.000 2.362 41 L HA 0.556 4.896 4.340 0.000 0.000 0.275 41 L C -0.821 176.145 176.870 0.160 0.000 0.998 41 L CA -0.536 54.476 54.840 0.288 0.000 0.820 41 L CB 2.310 44.486 42.059 0.196 0.000 1.270 41 L HN -0.108 nan 8.230 nan 0.000 0.415 42 L N 1.953 123.207 121.223 0.051 0.000 2.342 42 L HA 0.833 5.173 4.340 0.000 0.000 0.271 42 L C 0.149 176.964 176.870 -0.091 0.000 1.008 42 L CA -0.611 54.132 54.840 -0.162 0.000 0.818 42 L CB 2.206 44.078 42.059 -0.312 0.000 1.296 42 L HN 0.679 nan 8.230 nan 0.000 0.427 43 G N -0.035 108.684 108.800 -0.135 0.000 2.617 43 G HA2 0.604 4.564 3.960 0.000 0.000 0.306 43 G HA3 0.604 4.564 3.960 0.000 0.000 0.306 43 G C -0.654 174.192 174.900 -0.090 0.000 1.360 43 G CA -0.343 44.718 45.100 -0.065 0.000 0.983 43 G HN 0.507 nan 8.290 nan 0.000 0.496 44 T N -0.545 113.984 114.554 -0.042 0.000 2.929 44 T HA 0.728 5.078 4.350 0.000 0.000 0.284 44 T C 0.139 174.835 174.700 -0.006 0.000 1.014 44 T CA -0.740 61.343 62.100 -0.029 0.000 1.051 44 T CB 1.590 70.464 68.868 0.009 0.000 1.028 44 T HN 0.362 nan 8.240 nan 0.000 0.485 45 M N 2.061 121.662 119.600 0.001 0.000 2.190 45 M HA 0.672 5.152 4.480 0.000 0.000 0.312 45 M C -0.620 175.697 176.300 0.028 0.000 0.990 45 M CA -0.850 54.459 55.300 0.014 0.000 0.927 45 M CB 2.098 34.703 32.600 0.009 0.000 1.571 45 M HN 0.936 nan 8.290 nan 0.000 0.427 46 A N 2.289 125.131 122.820 0.037 0.000 2.475 46 A HA 1.000 5.320 4.320 0.000 0.000 0.301 46 A C 0.172 177.782 177.584 0.044 0.000 1.059 46 A CA 0.148 52.214 52.037 0.049 0.000 0.710 46 A CB 1.503 20.547 19.000 0.074 0.000 1.288 46 A HN 1.150 nan 8.150 nan 0.000 0.408 47 G N 0.702 109.526 108.800 0.040 0.000 2.754 47 G HA2 0.317 4.277 3.960 0.000 0.000 0.241 47 G HA3 0.317 4.277 3.960 0.000 0.000 0.241 47 G C 0.680 175.590 174.900 0.018 0.000 1.281 47 G CA 0.117 45.236 45.100 0.031 0.000 0.971 47 G HN 2.180 nan 8.290 nan 0.000 0.569 48 G N 0.436 109.247 108.800 0.018 0.000 2.338 48 G HA2 0.669 4.629 3.960 0.000 0.000 0.295 48 G HA3 0.669 4.629 3.960 0.000 0.000 0.295 48 G C 1.087 175.998 174.900 0.018 0.000 1.132 48 G CA 1.309 46.417 45.100 0.012 0.000 0.922 48 G HN 1.796 nan 8.290 nan 0.000 0.427 49 A N 3.435 126.260 122.820 0.009 0.000 1.865 49 A HA 0.051 4.371 4.320 0.000 0.000 0.217 49 A C 2.793 180.387 177.584 0.016 0.000 1.191 49 A CA 2.547 54.590 52.037 0.011 0.000 0.623 49 A CB -0.795 18.207 19.000 0.003 0.000 0.826 49 A HN 1.235 nan 8.150 nan 0.000 0.444 50 A N -0.115 122.707 122.820 0.003 0.000 1.883 50 A HA -0.222 4.098 4.320 0.000 0.000 0.217 50 A C 1.806 179.397 177.584 0.012 0.000 1.186 50 A CA 2.048 54.082 52.037 -0.006 0.000 0.624 50 A CB -0.762 18.210 19.000 -0.047 0.000 0.822 50 A HN 0.490 nan 8.150 nan 0.000 0.444 51 D N -0.368 120.048 120.400 0.026 0.000 2.104 51 D HA -0.141 4.499 4.640 0.000 0.000 0.194 51 D C 2.102 178.522 176.300 0.199 0.000 0.994 51 D CA 1.598 55.667 54.000 0.115 0.000 0.830 51 D CB -0.711 40.153 40.800 0.106 0.000 0.959 51 D HN 0.468 nan 8.370 nan 0.000 0.452 52 C N 0.402 119.776 119.300 0.122 0.000 2.453 52 C HA -0.078 4.382 4.460 0.000 0.000 0.277 52 C C 2.726 177.778 174.990 0.103 0.000 1.262 52 C CA 0.298 59.386 59.018 0.117 0.000 1.718 52 C CB -0.881 26.895 27.740 0.061 0.000 2.031 52 C HN 0.406 nan 8.230 nan 0.000 0.480 53 Q N -0.450 119.388 119.800 0.063 0.000 2.030 53 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 53 Q C 2.044 178.053 176.000 0.016 0.000 0.986 53 Q CA 1.946 57.768 55.803 0.031 0.000 0.843 53 Q CB -0.310 28.441 28.738 0.021 0.000 0.904 53 Q HN 0.720 nan 8.270 nan 0.000 0.420 54 F N -0.894 118.962 119.950 -0.157 0.000 2.075 54 F HA -0.219 4.308 4.527 0.000 0.000 0.297 54 F C 1.452 177.061 175.800 -0.319 0.000 1.113 54 F CA 1.724 59.526 58.000 -0.329 0.000 1.218 54 F CB -0.300 38.346 39.000 -0.590 0.000 0.984 54 F HN 0.163 nan 8.300 nan 0.000 0.472 55 W N 0.486 121.899 121.300 0.188 0.000 2.518 55 W HA -0.010 4.650 4.660 0.000 0.000 0.273 55 W C 2.293 178.928 176.519 0.192 0.000 1.247 55 W CA 0.692 58.126 57.345 0.149 0.000 1.288 55 W CB -0.295 29.202 29.460 0.061 0.000 1.107 55 W HN 0.016 nan 8.180 nan 0.000 0.586 56 E N -0.484 119.880 120.200 0.273 0.000 2.216 56 E HA -0.113 4.237 4.350 0.000 0.000 0.192 56 E C 1.915 178.576 176.600 0.102 0.000 0.988 56 E CA 1.360 57.865 56.400 0.176 0.000 0.834 56 E CB -0.086 29.667 29.700 0.089 0.000 0.772 56 E HN 0.143 nan 8.360 nan 0.000 0.479 57 T N 0.169 114.741 114.554 0.030 0.000 2.812 57 T HA -0.149 4.201 4.350 0.000 0.000 0.264 57 T C 1.208 175.900 174.700 -0.013 0.000 1.042 57 T CA 0.892 62.968 62.100 -0.041 0.000 1.140 57 T CB -0.322 68.467 68.868 -0.132 0.000 0.870 57 T HN 0.405 nan 8.240 nan 0.000 0.445 58 W N 2.039 123.204 121.300 -0.224 0.000 2.363 58 W HA -0.104 4.556 4.660 0.000 0.000 0.296 58 W C 1.823 178.348 176.519 0.011 0.000 1.212 58 W CA 0.549 57.806 57.345 -0.146 0.000 1.260 58 W CB -0.587 28.803 29.460 -0.116 0.000 1.131 58 W HN 0.155 nan 8.180 nan 0.000 0.530 59 L N 1.734 123.075 121.223 0.196 0.000 2.042 59 L HA -0.011 4.329 4.340 0.000 0.000 0.210 59 L C 2.406 179.173 176.870 -0.171 0.000 1.076 59 L CA 2.784 57.590 54.840 -0.056 0.000 0.749 59 L CB -1.548 40.594 42.059 0.137 0.000 0.893 59 L HN 0.130 nan 8.230 nan 0.000 0.432 60 G N -1.559 107.195 108.800 -0.077 0.000 2.442 60 G HA2 -0.277 3.683 3.960 0.000 0.000 0.219 60 G HA3 -0.277 3.683 3.960 0.000 0.000 0.219 60 G C 1.564 176.393 174.900 -0.118 0.000 1.141 60 G CA 0.980 46.041 45.100 -0.065 0.000 0.763 60 G HN 0.515 nan 8.290 nan 0.000 0.554 61 S N 0.266 115.852 115.700 -0.190 0.000 2.383 61 S HA -0.087 4.383 4.470 0.000 0.000 0.227 61 S C 2.448 176.890 174.600 -0.263 0.000 1.026 61 S CA 1.097 59.174 58.200 -0.206 0.000 0.981 61 S CB -0.133 62.930 63.200 -0.229 0.000 0.818 61 S HN 0.334 nan 8.310 nan 0.000 0.472 62 Q N 0.521 120.062 119.800 -0.433 0.000 2.083 62 Q HA 0.012 4.352 4.340 0.000 0.000 0.198 62 Q C 2.535 178.426 176.000 -0.181 0.000 0.969 62 Q CA 0.866 56.434 55.803 -0.393 0.000 0.838 62 Q CB -1.052 27.301 28.738 -0.641 0.000 0.900 62 Q HN 0.545 nan 8.270 nan 0.000 0.436 63 C N 0.749 119.958 119.300 -0.152 0.000 2.432 63 C HA -0.128 4.332 4.460 0.000 0.000 0.277 63 C C 2.827 177.823 174.990 0.010 0.000 1.249 63 C CA 0.978 59.960 59.018 -0.061 0.000 1.725 63 C CB -0.809 26.905 27.740 -0.043 0.000 2.028 63 C HN 0.468 nan 8.230 nan 0.000 0.477 64 R N 0.891 121.382 120.500 -0.014 0.000 2.083 64 R HA -0.096 4.244 4.340 0.000 0.000 0.237 64 R C 1.858 178.162 176.300 0.007 0.000 1.137 64 R CA 1.680 57.784 56.100 0.007 0.000 0.951 64 R CB -1.147 29.146 30.300 -0.011 0.000 0.851 64 R HN 0.325 nan 8.270 nan 0.000 0.434 65 L N 0.273 121.485 121.223 -0.018 0.000 2.079 65 L HA -0.155 4.185 4.340 0.000 0.000 0.210 65 L C 2.249 179.124 176.870 0.008 0.000 1.081 65 L CA 2.362 57.192 54.840 -0.018 0.000 0.752 65 L CB -1.181 40.852 42.059 -0.044 0.000 0.896 65 L HN 0.465 nan 8.230 nan 0.000 0.433 66 H N -0.363 118.670 119.070 -0.061 0.000 2.321 66 H HA -0.143 4.413 4.556 0.000 0.000 0.300 66 H C 2.072 177.378 175.328 -0.037 0.000 1.087 66 H CA 2.112 58.131 56.048 -0.048 0.000 1.319 66 H CB 0.178 29.908 29.762 -0.053 0.000 1.379 66 H HN 0.447 nan 8.280 nan 0.000 0.501 67 E N 0.056 120.309 120.200 0.089 0.000 2.153 67 E HA -0.138 4.212 4.350 0.000 0.000 0.194 67 E C 2.270 178.846 176.600 -0.040 0.000 0.988 67 E CA 1.016 57.432 56.400 0.027 0.000 0.811 67 E CB 0.038 29.777 29.700 0.064 0.000 0.746 67 E HN 0.517 nan 8.360 nan 0.000 0.466 68 L N 0.122 121.324 121.223 -0.036 0.000 2.109 68 L HA -0.107 4.233 4.340 0.000 0.000 0.207 68 L C 2.606 179.435 176.870 -0.067 0.000 1.086 68 L CA 0.813 55.629 54.840 -0.040 0.000 0.760 68 L CB -0.104 41.939 42.059 -0.026 0.000 0.910 68 L HN -0.018 nan 8.230 nan 0.000 0.437 69 R N -0.140 120.299 120.500 -0.101 0.000 2.062 69 R HA -0.082 4.258 4.340 0.000 0.000 0.229 69 R C 1.660 177.867 176.300 -0.155 0.000 1.128 69 R CA 1.054 57.081 56.100 -0.121 0.000 0.960 69 R CB 0.183 30.401 30.300 -0.136 0.000 0.855 69 R HN 0.178 nan 8.270 nan 0.000 0.432 70 E N 0.146 120.199 120.200 -0.245 0.000 2.481 70 E HA 0.038 4.388 4.350 0.000 0.000 0.198 70 E C -0.352 176.170 176.600 -0.130 0.000 1.027 70 E CA -0.001 56.264 56.400 -0.224 0.000 0.900 70 E CB 0.675 30.140 29.700 -0.393 0.000 0.993 70 E HN 0.089 nan 8.360 nan 0.000 0.482 71 K N 1.448 121.789 120.400 -0.099 0.000 3.177 71 K HA -0.239 4.081 4.320 0.000 0.000 0.266 71 K C -0.197 176.376 176.600 -0.046 0.000 0.937 71 K CA 0.969 57.222 56.287 -0.057 0.000 0.702 71 K CB -1.045 31.428 32.500 -0.045 0.000 1.365 71 K HN 0.266 nan 8.250 nan 0.000 0.466 72 E N -0.363 119.813 120.200 -0.040 0.000 2.378 72 E HA 0.210 4.560 4.350 0.000 0.000 0.283 72 E C -1.161 175.457 176.600 0.030 0.000 0.979 72 E CA -0.964 55.428 56.400 -0.014 0.000 0.795 72 E CB 1.215 30.912 29.700 -0.004 0.000 1.221 72 E HN 0.238 nan 8.360 nan 0.000 0.428 73 R N 3.830 124.316 120.500 -0.023 0.000 2.484 73 R HA 0.176 4.516 4.340 0.000 0.000 0.293 73 R C 0.184 176.491 176.300 0.011 0.000 1.023 73 R CA 0.002 56.068 56.100 -0.058 0.000 1.037 73 R CB 0.334 30.508 30.300 -0.211 0.000 0.951 73 R HN 0.573 nan 8.270 nan 0.000 0.418 74 I N 3.580 124.155 120.570 0.008 0.000 2.692 74 I HA -0.033 4.137 4.170 0.000 0.000 0.284 74 I C 0.297 176.354 176.117 -0.101 0.000 1.159 74 I CA 0.281 61.491 61.300 -0.149 0.000 1.423 74 I CB 0.876 38.682 38.000 -0.324 0.000 1.380 74 I HN 0.814 nan 8.210 nan 0.000 0.580 75 S N 5.368 121.005 115.700 -0.105 0.000 2.603 75 S HA 0.170 4.641 4.470 0.000 0.000 0.268 75 S C 0.948 175.538 174.600 -0.016 0.000 1.317 75 S CA -0.836 57.349 58.200 -0.025 0.000 1.012 75 S CB 1.704 64.903 63.200 -0.002 0.000 0.926 75 S HN 0.520 nan 8.310 nan 0.000 0.539 76 V N 1.814 121.771 119.914 0.073 0.000 2.548 76 V HA -0.078 4.042 4.120 0.000 0.000 0.249 76 V C 2.881 178.986 176.094 0.018 0.000 1.055 76 V CA 1.951 64.323 62.300 0.119 0.000 1.065 76 V CB -1.830 30.149 31.823 0.259 0.000 0.681 76 V HN 1.005 nan 8.190 nan 0.000 0.462 77 A N 0.445 123.284 122.820 0.031 0.000 1.858 77 A HA -0.131 4.189 4.320 0.000 0.000 0.216 77 A C 2.444 179.854 177.584 -0.289 0.000 1.190 77 A CA 2.206 54.107 52.037 -0.228 0.000 0.617 77 A CB -0.841 18.171 19.000 0.019 0.000 0.827 77 A HN 0.552 nan 8.150 nan 0.000 0.443 78 A N -0.343 122.378 122.820 -0.165 0.000 1.898 78 A HA 0.211 4.532 4.320 0.000 0.000 0.216 78 A C 2.507 179.979 177.584 -0.187 0.000 1.181 78 A CA 2.019 53.951 52.037 -0.176 0.000 0.620 78 A CB -1.008 17.872 19.000 -0.200 0.000 0.819 78 A HN 1.047 nan 8.150 nan 0.000 0.442 79 A N 0.435 123.152 122.820 -0.171 0.000 1.877 79 A HA -0.119 4.201 4.320 0.000 0.000 0.216 79 A C 2.543 180.061 177.584 -0.110 0.000 1.186 79 A CA 2.474 54.435 52.037 -0.127 0.000 0.620 79 A CB -1.050 17.908 19.000 -0.070 0.000 0.822 79 A HN 1.037 nan 8.150 nan 0.000 0.443 80 S N -0.506 115.091 115.700 -0.172 0.000 2.402 80 S HA -0.148 4.322 4.470 0.000 0.000 0.229 80 S C 1.860 176.342 174.600 -0.197 0.000 1.021 80 S CA 1.604 59.684 58.200 -0.199 0.000 0.974 80 S CB -0.281 62.681 63.200 -0.397 0.000 0.800 80 S HN 0.569 nan 8.310 nan 0.000 0.484 81 K N 0.196 120.462 120.400 -0.224 0.000 2.296 81 K HA 0.161 4.481 4.320 0.000 0.000 0.200 81 K C 1.767 178.333 176.600 -0.057 0.000 1.048 81 K CA 0.607 56.803 56.287 -0.151 0.000 0.966 81 K CB -0.098 32.308 32.500 -0.156 0.000 0.754 81 K HN 0.308 nan 8.250 nan 0.000 0.466 82 I N 1.132 121.682 120.570 -0.033 0.000 2.202 82 I HA -0.247 3.923 4.170 0.000 0.000 0.242 82 I C 2.183 178.401 176.117 0.169 0.000 1.091 82 I CA 0.954 62.289 61.300 0.058 0.000 1.368 82 I CB -0.801 37.199 38.000 0.000 0.000 1.058 82 I HN 0.234 nan 8.210 nan 0.000 0.410 83 L N 0.397 121.699 121.223 0.132 0.000 2.027 83 L HA -0.164 4.176 4.340 0.000 0.000 0.206 83 L C 2.788 179.672 176.870 0.025 0.000 1.074 83 L CA 1.912 56.843 54.840 0.151 0.000 0.745 83 L CB -0.852 41.270 42.059 0.105 0.000 0.898 83 L HN 0.133 nan 8.230 nan 0.000 0.433 84 S N -0.356 115.333 115.700 -0.017 0.000 2.359 84 S HA -0.264 4.206 4.470 0.000 0.000 0.223 84 S C 1.848 176.447 174.600 -0.001 0.000 1.039 84 S CA 2.142 60.318 58.200 -0.041 0.000 1.042 84 S CB -0.557 62.597 63.200 -0.076 0.000 0.915 84 S HN 0.710 nan 8.310 nan 0.000 0.439 85 N N 0.840 119.547 118.700 0.011 0.000 2.244 85 N HA -0.048 4.692 4.740 0.000 0.000 0.183 85 N C 1.823 177.367 175.510 0.057 0.000 1.016 85 N CA 0.959 54.038 53.050 0.049 0.000 0.866 85 N CB -0.177 38.334 38.487 0.039 0.000 0.980 85 N HN 0.296 nan 8.380 nan 0.000 0.430 86 L N 1.322 122.548 121.223 0.006 0.000 1.988 86 L HA -0.085 4.255 4.340 0.000 0.000 0.207 86 L C 2.066 178.826 176.870 -0.184 0.000 1.071 86 L CA 1.563 56.315 54.840 -0.146 0.000 0.744 86 L CB -0.969 40.882 42.059 -0.348 0.000 0.893 86 L HN 0.004 nan 8.230 nan 0.000 0.433 87 V N -0.265 119.520 119.914 -0.214 0.000 2.324 87 V HA -0.363 3.757 4.120 0.000 0.000 0.250 87 V C 2.440 178.526 176.094 -0.014 0.000 1.060 87 V CA 2.212 64.403 62.300 -0.182 0.000 1.042 87 V CB -0.750 30.979 31.823 -0.156 0.000 0.650 87 V HN 0.597 nan 8.190 nan 0.000 0.450 88 Y N 0.068 120.315 120.300 -0.088 0.000 2.274 88 Y HA -0.235 4.315 4.550 0.000 0.000 0.290 88 Y C 2.641 178.499 175.900 -0.070 0.000 1.145 88 Y CA 1.528 59.590 58.100 -0.063 0.000 1.203 88 Y CB 0.076 38.503 38.460 -0.055 0.000 0.984 88 Y HN 0.242 nan 8.280 nan 0.000 0.533 89 Q N -0.765 118.977 119.800 -0.098 0.000 2.226 89 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 89 Q C 1.304 177.080 176.000 -0.374 0.000 0.975 89 Q CA 1.514 57.165 55.803 -0.253 0.000 0.866 89 Q CB -0.459 28.125 28.738 -0.256 0.000 0.915 89 Q HN 0.686 nan 8.270 nan 0.000 0.440 90 Y N 0.349 120.493 120.300 -0.260 0.000 2.466 90 Y HA 0.118 4.668 4.550 0.000 0.000 0.272 90 Y C 0.727 176.504 175.900 -0.204 0.000 1.169 90 Y CA -0.286 57.682 58.100 -0.219 0.000 1.285 90 Y CB 0.304 38.627 38.460 -0.228 0.000 1.078 90 Y HN -0.136 nan 8.280 nan 0.000 0.523 91 K N 0.628 120.935 120.400 -0.154 0.000 2.473 91 K HA 0.051 4.371 4.320 0.000 0.000 0.277 91 K C 1.160 177.689 176.600 -0.118 0.000 1.052 91 K CA 1.372 57.561 56.287 -0.163 0.000 1.114 91 K CB -0.278 32.026 32.500 -0.326 0.000 0.869 91 K HN 0.567 nan 8.250 nan 0.000 0.481 92 G N 2.392 111.157 108.800 -0.059 0.000 2.232 92 G HA2 -0.319 3.641 3.960 0.000 0.000 0.226 92 G HA3 -0.319 3.641 3.960 0.000 0.000 0.226 92 G C 0.777 175.665 174.900 -0.019 0.000 0.996 92 G CA 0.309 45.383 45.100 -0.042 0.000 0.626 92 G HN 0.752 nan 8.290 nan 0.000 0.509 93 A N 0.098 122.919 122.820 0.002 0.000 2.119 93 A HA 0.537 4.857 4.320 0.000 0.000 0.216 93 A C 2.526 180.122 177.584 0.020 0.000 1.152 93 A CA 2.286 54.342 52.037 0.030 0.000 0.708 93 A CB -0.409 18.658 19.000 0.111 0.000 0.805 93 A HN 2.494 nan 8.150 nan 0.000 0.460 94 G N -1.654 107.151 108.800 0.008 0.000 2.154 94 G HA2 -0.135 3.825 3.960 0.000 0.000 0.186 94 G HA3 -0.135 3.825 3.960 0.000 0.000 0.186 94 G C 0.029 174.923 174.900 -0.010 0.000 1.000 94 G CA -0.079 45.020 45.100 -0.002 0.000 0.664 94 G HN 0.332 nan 8.290 nan 0.000 0.513 95 L N 1.139 122.350 121.223 -0.020 0.000 2.461 95 L HA 0.505 4.845 4.340 0.000 0.000 0.272 95 L C 0.806 177.666 176.870 -0.016 0.000 1.197 95 L CA 0.441 55.260 54.840 -0.036 0.000 0.836 95 L CB 1.426 43.434 42.059 -0.086 0.000 1.105 95 L HN 0.217 nan 8.230 nan 0.000 0.477 96 S N 5.491 121.189 115.700 -0.003 0.000 2.745 96 S HA 0.688 5.158 4.470 0.000 0.000 0.283 96 S C -0.646 173.963 174.600 0.014 0.000 1.170 96 S CA -0.790 57.414 58.200 0.006 0.000 1.119 96 S CB 0.246 63.451 63.200 0.008 0.000 1.035 96 S HN 0.533 nan 8.310 nan 0.000 0.483 97 M N 2.921 122.525 119.600 0.006 0.000 2.365 97 M HA 0.641 5.122 4.480 0.000 0.000 0.287 97 M C -0.499 175.787 176.300 -0.022 0.000 1.154 97 M CA -0.891 54.411 55.300 0.003 0.000 0.941 97 M CB 1.644 34.250 32.600 0.011 0.000 1.704 97 M HN 0.509 nan 8.290 nan 0.000 0.479 98 G N 1.168 109.968 108.800 -0.001 0.000 2.675 98 G HA2 0.630 4.590 3.960 0.000 0.000 0.297 98 G HA3 0.630 4.590 3.960 0.000 0.000 0.297 98 G C -1.392 173.497 174.900 -0.018 0.000 1.399 98 G CA -0.369 44.736 45.100 0.007 0.000 0.981 98 G HN 0.789 nan 8.290 nan 0.000 0.519 99 T N 1.146 115.608 114.554 -0.153 0.000 2.896 99 T HA 0.687 5.037 4.350 0.000 0.000 0.297 99 T C -0.907 173.742 174.700 -0.085 0.000 1.108 99 T CA -0.546 61.504 62.100 -0.082 0.000 1.004 99 T CB 1.554 70.380 68.868 -0.070 0.000 1.159 99 T HN 0.321 nan 8.240 nan 0.000 0.499 100 M N 3.799 123.402 119.600 0.005 0.000 2.190 100 M HA 0.558 5.038 4.480 0.000 0.000 0.312 100 M C -1.166 175.170 176.300 0.059 0.000 0.990 100 M CA -0.598 54.733 55.300 0.051 0.000 0.927 100 M CB 1.545 34.217 32.600 0.120 0.000 1.571 100 M HN 0.355 nan 8.290 nan 0.000 0.427 101 I N 3.313 123.941 120.570 0.097 0.000 2.312 101 I HA 0.341 4.511 4.170 0.000 0.000 0.290 101 I C -0.746 175.472 176.117 0.170 0.000 1.008 101 I CA -0.726 60.642 61.300 0.112 0.000 1.226 101 I CB 0.477 38.539 38.000 0.103 0.000 1.371 101 I HN 0.649 nan 8.210 nan 0.000 0.468 102 C N 5.012 124.394 119.300 0.136 0.000 2.379 102 C HA 0.949 5.409 4.460 0.000 0.000 0.323 102 C C 0.695 175.798 174.990 0.189 0.000 1.262 102 C CA -0.538 58.577 59.018 0.161 0.000 1.581 102 C CB 0.783 28.601 27.740 0.129 0.000 2.221 102 C HN 0.988 nan 8.230 nan 0.000 0.497 103 G N 0.831 109.761 108.800 0.216 0.000 2.682 103 G HA2 0.636 4.596 3.960 0.000 0.000 0.290 103 G HA3 0.636 4.596 3.960 0.000 0.000 0.290 103 G C -2.319 172.757 174.900 0.293 0.000 1.425 103 G CA -0.220 45.036 45.100 0.260 0.000 0.807 103 G HN 0.514 nan 8.290 nan 0.000 0.482 104 Y N 1.288 121.687 120.300 0.164 0.000 2.400 104 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 104 Y C 0.915 176.872 175.900 0.094 0.000 1.066 104 Y CA -0.645 57.533 58.100 0.130 0.000 1.285 104 Y CB 1.195 39.729 38.460 0.123 0.000 1.103 104 Y HN 0.810 nan 8.280 nan 0.000 0.490 105 T N -0.729 114.057 114.554 0.386 0.000 3.587 105 T HA 0.156 4.506 4.350 0.000 0.000 0.221 105 T C 0.916 175.750 174.700 0.223 0.000 0.921 105 T CA 1.025 63.247 62.100 0.202 0.000 1.426 105 T CB -0.011 68.919 68.868 0.104 0.000 1.340 105 T HN 0.475 nan 8.240 nan 0.000 0.423 106 E N 1.060 121.322 120.200 0.102 0.000 4.361 106 E HA -0.273 4.077 4.350 0.000 0.000 0.215 106 E C 1.107 177.756 176.600 0.080 0.000 0.799 106 E CA 1.441 57.897 56.400 0.094 0.000 1.186 106 E CB -1.987 27.779 29.700 0.109 0.000 1.631 106 E HN 1.207 nan 8.360 nan 0.000 0.381 107 G N 0.087 108.960 108.800 0.122 0.000 2.584 107 G HA2 -0.221 3.739 3.960 0.000 0.000 0.229 107 G HA3 -0.221 3.739 3.960 0.000 0.000 0.229 107 G C -2.691 172.027 174.900 -0.304 0.000 1.320 107 G CA -0.426 44.672 45.100 -0.003 0.000 0.891 107 G HN 0.099 nan 8.290 nan 0.000 0.573 108 P HA 0.435 nan 4.420 nan 0.000 0.271 108 P C -0.300 176.954 177.300 -0.077 0.000 1.226 108 P CA 0.516 63.346 63.100 -0.450 0.000 0.765 108 P CB 1.109 32.583 31.700 -0.377 0.000 0.835 109 T N 4.342 118.908 114.554 0.019 0.000 2.916 109 T HA 0.624 4.974 4.350 0.000 0.000 0.298 109 T C -0.280 174.481 174.700 0.103 0.000 1.031 109 T CA -0.348 61.785 62.100 0.056 0.000 0.993 109 T CB 0.829 69.761 68.868 0.106 0.000 1.045 109 T HN 0.152 nan 8.240 nan 0.000 0.454 110 I N 2.713 123.315 120.570 0.053 0.000 2.499 110 I HA 0.441 4.611 4.170 0.000 0.000 0.288 110 I C -1.429 174.727 176.117 0.066 0.000 1.048 110 I CA -0.931 60.460 61.300 0.152 0.000 1.062 110 I CB 1.782 39.941 38.000 0.264 0.000 1.238 110 I HN 0.580 nan 8.210 nan 0.000 0.426 111 Y N 5.050 125.451 120.300 0.167 0.000 2.364 111 Y HA 0.360 4.910 4.550 0.000 0.000 0.340 111 Y C -0.474 175.399 175.900 -0.046 0.000 0.975 111 Y CA -0.628 57.528 58.100 0.093 0.000 1.089 111 Y CB 1.848 40.336 38.460 0.045 0.000 1.192 111 Y HN 0.433 nan 8.280 nan 0.000 0.454 112 Y N 3.485 123.635 120.300 -0.250 0.000 2.313 112 Y HA 0.663 5.213 4.550 0.000 0.000 0.332 112 Y C -1.349 174.452 175.900 -0.166 0.000 1.071 112 Y CA -0.936 56.878 58.100 -0.477 0.000 1.169 112 Y CB 0.798 38.572 38.460 -1.143 0.000 1.192 112 Y HN 0.343 nan 8.280 nan 0.000 0.487 113 V N 7.191 126.656 119.914 -0.747 0.000 2.569 113 V HA 0.322 4.442 4.120 0.000 0.000 0.301 113 V C -1.118 174.570 176.094 -0.676 0.000 1.044 113 V CA -0.733 61.235 62.300 -0.553 0.000 0.874 113 V CB 1.673 33.358 31.823 -0.230 0.000 1.002 113 V HN 0.887 nan 8.190 nan 0.000 0.424 114 D N 2.317 122.387 120.400 -0.550 0.000 2.497 114 D HA 0.361 5.001 4.640 0.000 0.000 0.243 114 D C 0.977 177.199 176.300 -0.129 0.000 1.039 114 D CA -0.130 53.680 54.000 -0.317 0.000 1.052 114 D CB 1.588 42.264 40.800 -0.208 0.000 1.344 114 D HN 0.346 nan 8.370 nan 0.000 0.553 115 S N -0.983 114.676 115.700 -0.068 0.000 2.547 115 S HA -0.103 4.367 4.470 0.000 0.000 0.235 115 S C 0.678 175.277 174.600 -0.001 0.000 0.980 115 S CA 0.423 58.599 58.200 -0.040 0.000 0.941 115 S CB -0.330 62.852 63.200 -0.031 0.000 0.763 115 S HN 0.440 nan 8.310 nan 0.000 0.532 116 D N 1.444 121.858 120.400 0.022 0.000 2.347 116 D HA 0.218 4.858 4.640 0.000 0.000 0.213 116 D C 1.568 177.933 176.300 0.108 0.000 0.985 116 D CA 0.996 55.032 54.000 0.059 0.000 0.879 116 D CB -0.079 40.765 40.800 0.074 0.000 0.919 116 D HN 0.599 nan 8.370 nan 0.000 0.526 117 G N -0.023 108.827 108.800 0.084 0.000 2.163 117 G HA2 -0.231 3.729 3.960 0.000 0.000 0.213 117 G HA3 -0.231 3.729 3.960 0.000 0.000 0.213 117 G C 0.437 175.356 174.900 0.031 0.000 0.991 117 G CA 0.138 45.314 45.100 0.127 0.000 0.653 117 G HN 0.265 nan 8.290 nan 0.000 0.518 118 T N 0.710 115.280 114.554 0.026 0.000 2.851 118 T HA 0.511 4.861 4.350 0.000 0.000 0.298 118 T C 0.361 175.058 174.700 -0.005 0.000 0.977 118 T CA 0.323 62.452 62.100 0.049 0.000 1.126 118 T CB 1.391 70.354 68.868 0.158 0.000 0.916 118 T HN 0.536 nan 8.240 nan 0.000 0.529 119 R N 3.568 124.096 120.500 0.047 0.000 2.473 119 R HA 0.533 4.873 4.340 0.000 0.000 0.303 119 R C -1.652 174.764 176.300 0.193 0.000 1.002 119 R CA -0.554 55.587 56.100 0.069 0.000 0.884 119 R CB 0.505 30.812 30.300 0.011 0.000 1.173 119 R HN 0.564 nan 8.270 nan 0.000 0.464 120 L N 3.936 125.315 121.223 0.260 0.000 2.385 120 L HA 0.511 4.851 4.340 0.000 0.000 0.273 120 L C -0.468 176.569 176.870 0.279 0.000 0.990 120 L CA -0.936 54.072 54.840 0.281 0.000 0.821 120 L CB 2.215 44.449 42.059 0.291 0.000 1.279 120 L HN 0.503 nan 8.230 nan 0.000 0.412 121 K N 1.637 122.131 120.400 0.157 0.000 2.172 121 K HA 0.752 5.072 4.320 0.000 0.000 0.276 121 K C -0.228 176.453 176.600 0.135 0.000 1.013 121 K CA -0.206 55.978 56.287 -0.172 0.000 0.913 121 K CB 1.527 33.784 32.500 -0.404 0.000 1.055 121 K HN 0.792 nan 8.250 nan 0.000 0.461 122 G N 1.869 110.783 108.800 0.189 0.000 2.600 122 G HA2 0.130 4.090 3.960 0.000 0.000 0.293 122 G HA3 0.130 4.090 3.960 0.000 0.000 0.293 122 G C -0.793 174.031 174.900 -0.126 0.000 1.408 122 G CA -0.542 44.533 45.100 -0.041 0.000 0.782 122 G HN 0.595 nan 8.290 nan 0.000 0.482 123 D N -0.894 119.357 120.400 -0.249 0.000 2.324 123 D HA 0.181 4.821 4.640 0.000 0.000 0.212 123 D C 0.722 176.916 176.300 -0.176 0.000 0.984 123 D CA 1.032 54.964 54.000 -0.114 0.000 0.885 123 D CB 0.882 41.635 40.800 -0.078 0.000 0.996 123 D HN 0.261 nan 8.370 nan 0.000 0.505 124 I N 0.129 120.440 120.570 -0.431 0.000 2.569 124 I HA 0.341 4.511 4.170 0.000 0.000 0.290 124 I C -1.281 174.552 176.117 -0.474 0.000 1.088 124 I CA -0.664 60.456 61.300 -0.300 0.000 1.047 124 I CB 2.199 40.038 38.000 -0.267 0.000 1.237 124 I HN -0.305 nan 8.210 nan 0.000 0.421 125 F N 4.020 124.033 119.950 0.105 0.000 2.591 125 F HA 0.542 5.069 4.527 0.000 0.000 0.309 125 F C -0.586 175.159 175.800 -0.090 0.000 1.098 125 F CA -0.611 57.437 58.000 0.081 0.000 0.937 125 F CB 2.094 41.158 39.000 0.107 0.000 1.250 125 F HN 0.312 nan 8.300 nan 0.000 0.447 126 C N 2.672 121.938 119.300 -0.057 0.000 2.482 126 C HA 0.854 5.314 4.460 0.000 0.000 0.317 126 C C -0.751 174.220 174.990 -0.032 0.000 1.197 126 C CA -0.957 57.891 59.018 -0.283 0.000 1.432 126 C CB 1.354 28.521 27.740 -0.955 0.000 2.062 126 C HN 0.554 nan 8.230 nan 0.000 0.471 127 V N 2.715 122.656 119.914 0.046 0.000 2.709 127 V HA 1.017 5.137 4.120 0.000 0.000 0.308 127 V C 0.288 176.439 176.094 0.095 0.000 1.062 127 V CA 0.424 62.793 62.300 0.114 0.000 0.901 127 V CB 1.416 33.351 31.823 0.187 0.000 1.003 127 V HN 1.470 nan 8.190 nan 0.000 0.425 128 G N 2.735 111.600 108.800 0.109 0.000 2.357 128 G HA2 0.115 4.075 3.960 0.000 0.000 0.643 128 G HA3 0.115 4.075 3.960 0.000 0.000 0.643 128 G C 0.421 175.397 174.900 0.126 0.000 1.358 128 G CA -0.014 45.152 45.100 0.110 0.000 0.986 128 G HN 1.348 nan 8.290 nan 0.000 0.620 129 S N -1.152 114.641 115.700 0.155 0.000 2.493 129 S HA 0.127 4.597 4.470 0.000 0.000 0.243 129 S C 2.031 176.752 174.600 0.202 0.000 0.991 129 S CA 1.958 60.269 58.200 0.186 0.000 0.957 129 S CB 0.098 63.465 63.200 0.279 0.000 0.756 129 S HN 2.037 nan 8.310 nan 0.000 0.521 130 G N 1.322 110.244 108.800 0.203 0.000 3.126 130 G HA2 0.139 4.099 3.960 0.000 0.000 0.224 130 G HA3 0.139 4.099 3.960 0.000 0.000 0.224 130 G C 1.285 176.328 174.900 0.239 0.000 1.142 130 G CA 0.185 45.472 45.100 0.312 0.000 0.759 130 G HN 0.691 nan 8.290 nan 0.000 0.550 131 Q N 1.174 121.042 119.800 0.113 0.000 2.096 131 Q HA -0.261 4.079 4.340 0.000 0.000 0.208 131 Q C 2.252 178.280 176.000 0.047 0.000 0.993 131 Q CA 2.473 58.290 55.803 0.024 0.000 0.862 131 Q CB -1.454 27.320 28.738 0.059 0.000 0.915 131 Q HN 0.356 nan 8.270 nan 0.000 0.416 132 T N -1.711 112.847 114.554 0.008 0.000 2.803 132 T HA -0.152 4.198 4.350 0.000 0.000 0.269 132 T C 1.441 176.047 174.700 -0.156 0.000 1.052 132 T CA 1.276 63.329 62.100 -0.078 0.000 1.136 132 T CB -0.488 68.177 68.868 -0.338 0.000 0.864 132 T HN 0.315 nan 8.240 nan 0.000 0.467 133 F N 2.423 122.422 119.950 0.082 0.000 2.113 133 F HA 0.294 4.821 4.527 0.000 0.000 0.297 133 F C 3.040 178.874 175.800 0.056 0.000 1.103 133 F CA 0.524 58.564 58.000 0.066 0.000 1.248 133 F CB -1.219 37.815 39.000 0.056 0.000 0.999 133 F HN 0.257 nan 8.300 nan 0.000 0.475 134 A N -0.985 121.945 122.820 0.185 0.000 1.933 134 A HA -0.221 4.099 4.320 0.000 0.000 0.218 134 A C 2.089 179.689 177.584 0.027 0.000 1.175 134 A CA 1.380 53.454 52.037 0.061 0.000 0.628 134 A CB -1.483 17.498 19.000 -0.031 0.000 0.814 134 A HN 0.492 nan 8.150 nan 0.000 0.444 135 Y N -0.118 120.198 120.300 0.026 0.000 2.224 135 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 135 Y C 2.762 178.647 175.900 -0.025 0.000 1.146 135 Y CA 0.661 58.749 58.100 -0.019 0.000 1.182 135 Y CB -0.357 38.076 38.460 -0.045 0.000 0.983 135 Y HN 0.414 nan 8.280 nan 0.000 0.524 136 G N -0.706 108.187 108.800 0.155 0.000 2.421 136 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 136 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 136 G C 1.685 176.623 174.900 0.062 0.000 1.171 136 G CA 1.312 46.462 45.100 0.084 0.000 0.775 136 G HN 0.259 nan 8.290 nan 0.000 0.543 137 V N 0.375 120.328 119.914 0.065 0.000 2.358 137 V HA -0.080 4.040 4.120 0.000 0.000 0.246 137 V C 2.789 178.887 176.094 0.007 0.000 1.047 137 V CA 1.189 63.507 62.300 0.030 0.000 1.035 137 V CB -0.382 31.458 31.823 0.029 0.000 0.658 137 V HN 0.227 nan 8.190 nan 0.000 0.452 138 L N 0.052 121.281 121.223 0.009 0.000 2.027 138 L HA -0.133 4.207 4.340 0.000 0.000 0.206 138 L C 2.229 179.093 176.870 -0.010 0.000 1.074 138 L CA 1.909 56.725 54.840 -0.040 0.000 0.745 138 L CB -1.077 40.952 42.059 -0.050 0.000 0.898 138 L HN 0.319 nan 8.230 nan 0.000 0.433 139 D N -1.014 119.405 120.400 0.032 0.000 2.149 139 D HA -0.143 4.497 4.640 0.000 0.000 0.198 139 D C 2.133 178.449 176.300 0.027 0.000 0.990 139 D CA 1.614 55.627 54.000 0.022 0.000 0.839 139 D CB 0.016 40.822 40.800 0.011 0.000 0.948 139 D HN 0.459 nan 8.370 nan 0.000 0.460 140 S N -0.910 114.800 115.700 0.017 0.000 2.575 140 S HA 0.080 4.550 4.470 0.000 0.000 0.215 140 S C 1.093 175.693 174.600 0.001 0.000 0.966 140 S CA -0.085 58.120 58.200 0.009 0.000 0.911 140 S CB 0.159 63.360 63.200 0.001 0.000 0.780 140 S HN 0.050 nan 8.310 nan 0.000 0.514 141 N N -0.467 118.232 118.700 -0.003 0.000 2.143 141 N HA 0.245 4.985 4.740 0.000 0.000 0.222 141 N C -0.660 174.812 175.510 -0.064 0.000 1.264 141 N CA -0.418 52.614 53.050 -0.031 0.000 0.897 141 N CB 0.324 38.791 38.487 -0.033 0.000 1.092 141 N HN 0.500 nan 8.380 nan 0.000 0.516 142 Y N 1.823 122.024 120.300 -0.165 0.000 2.442 142 Y HA 0.379 4.929 4.550 0.000 0.000 0.330 142 Y C -0.650 175.192 175.900 -0.098 0.000 1.129 142 Y CA 0.091 58.058 58.100 -0.223 0.000 1.365 142 Y CB 0.420 38.715 38.460 -0.276 0.000 1.233 142 Y HN -0.256 nan 8.280 nan 0.000 0.529 143 K N 6.577 126.395 120.400 -0.970 0.000 2.535 143 K HA 0.055 4.375 4.320 0.000 0.000 0.251 143 K C -0.289 175.879 176.600 -0.721 0.000 0.942 143 K CA -0.682 55.239 56.287 -0.609 0.000 0.798 143 K CB 0.554 32.905 32.500 -0.248 0.000 1.267 143 K HN 0.842 nan 8.250 nan 0.000 0.434 144 W N 3.952 124.956 121.300 -0.493 0.000 2.364 144 W HA -0.134 4.526 4.660 0.000 0.000 0.281 144 W C -0.479 176.037 176.519 -0.004 0.000 1.219 144 W CA 1.581 58.837 57.345 -0.148 0.000 1.220 144 W CB 0.460 29.934 29.460 0.025 0.000 1.127 144 W HN 0.579 nan 8.180 nan 0.000 0.556 145 D N 1.769 122.167 120.400 -0.002 0.000 2.352 145 D HA 0.022 4.662 4.640 0.000 0.000 0.236 145 D C 0.224 176.507 176.300 -0.029 0.000 1.148 145 D CA 0.148 54.144 54.000 -0.007 0.000 0.844 145 D CB 0.062 40.910 40.800 0.080 0.000 0.933 145 D HN -0.004 nan 8.370 nan 0.000 0.507 146 L N 1.369 122.566 121.223 -0.043 0.000 2.461 146 L HA 0.005 4.345 4.340 0.000 0.000 0.272 146 L C 1.133 178.081 176.870 0.130 0.000 1.197 146 L CA -0.015 54.821 54.840 -0.006 0.000 0.836 146 L CB 0.913 42.906 42.059 -0.111 0.000 1.105 146 L HN -0.061 nan 8.230 nan 0.000 0.477 147 S N 1.476 117.219 115.700 0.071 0.000 2.601 147 S HA 0.243 4.713 4.470 0.000 0.000 0.271 147 S C 1.230 175.922 174.600 0.153 0.000 1.305 147 S CA -0.778 57.482 58.200 0.101 0.000 1.022 147 S CB 1.129 64.348 63.200 0.031 0.000 0.940 147 S HN 0.344 nan 8.310 nan 0.000 0.525 148 V N 1.890 121.914 119.914 0.184 0.000 2.453 148 V HA -0.188 3.932 4.120 0.000 0.000 0.252 148 V C 2.711 178.748 176.094 -0.096 0.000 1.068 148 V CA 2.429 64.778 62.300 0.082 0.000 1.070 148 V CB -1.180 30.619 31.823 -0.039 0.000 0.664 148 V HN 1.047 nan 8.190 nan 0.000 0.461 149 E N -0.112 120.059 120.200 -0.049 0.000 2.046 149 E HA -0.231 4.119 4.350 0.000 0.000 0.190 149 E C 1.877 178.447 176.600 -0.050 0.000 0.982 149 E CA 1.478 57.840 56.400 -0.064 0.000 0.800 149 E CB -0.033 29.646 29.700 -0.035 0.000 0.756 149 E HN 0.594 nan 8.360 nan 0.000 0.449 150 D N 0.296 120.674 120.400 -0.037 0.000 2.117 150 D HA -0.101 4.539 4.640 0.000 0.000 0.198 150 D C 1.803 178.095 176.300 -0.013 0.000 0.982 150 D CA 1.328 55.320 54.000 -0.014 0.000 0.828 150 D CB -0.374 40.406 40.800 -0.034 0.000 0.967 150 D HN 0.272 nan 8.370 nan 0.000 0.464 151 A N 0.661 123.408 122.820 -0.122 0.000 1.883 151 A HA -0.164 4.156 4.320 0.000 0.000 0.217 151 A C 2.355 179.888 177.584 -0.085 0.000 1.186 151 A CA 1.074 53.000 52.037 -0.185 0.000 0.624 151 A CB -0.887 17.583 19.000 -0.884 0.000 0.822 151 A HN 0.228 nan 8.150 nan 0.000 0.444 152 L N -2.346 118.770 121.223 -0.178 0.000 2.046 152 L HA -0.214 4.126 4.340 0.000 0.000 0.208 152 L C 2.599 179.426 176.870 -0.072 0.000 1.077 152 L CA 1.944 56.680 54.840 -0.172 0.000 0.747 152 L CB -0.558 41.338 42.059 -0.272 0.000 0.896 152 L HN 0.634 nan 8.230 nan 0.000 0.432 153 Y N 0.106 120.332 120.300 -0.124 0.000 2.163 153 Y HA -0.290 4.260 4.550 0.000 0.000 0.288 153 Y C 2.397 178.265 175.900 -0.053 0.000 1.136 153 Y CA 1.460 59.501 58.100 -0.099 0.000 1.147 153 Y CB -0.054 38.351 38.460 -0.092 0.000 0.987 153 Y HN 0.042 nan 8.280 nan 0.000 0.509 154 L N 0.579 121.818 121.223 0.028 0.000 2.013 154 L HA -0.123 4.217 4.340 0.000 0.000 0.212 154 L C 2.423 179.277 176.870 -0.028 0.000 1.073 154 L CA 2.456 57.283 54.840 -0.020 0.000 0.753 154 L CB -1.404 40.654 42.059 -0.002 0.000 0.890 154 L HN 0.333 nan 8.230 nan 0.000 0.432 155 G N -0.980 107.879 108.800 0.098 0.000 2.418 155 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 155 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 155 G C 1.729 176.608 174.900 -0.034 0.000 1.158 155 G CA 0.843 46.014 45.100 0.118 0.000 0.771 155 G HN 0.439 nan 8.290 nan 0.000 0.545 156 K N 0.259 120.569 120.400 -0.149 0.000 2.097 156 K HA -0.099 4.221 4.320 0.000 0.000 0.205 156 K C 2.583 179.033 176.600 -0.250 0.000 1.050 156 K CA 1.147 57.307 56.287 -0.212 0.000 0.938 156 K CB -0.074 32.224 32.500 -0.337 0.000 0.718 156 K HN 0.172 nan 8.250 nan 0.000 0.442 157 R N 0.675 120.942 120.500 -0.388 0.000 2.075 157 R HA 0.028 4.369 4.340 0.000 0.000 0.232 157 R C 2.054 178.295 176.300 -0.099 0.000 1.126 157 R CA 1.889 57.795 56.100 -0.323 0.000 0.963 157 R CB -0.587 29.436 30.300 -0.462 0.000 0.858 157 R HN 0.052 nan 8.270 nan 0.000 0.435 158 S N 0.410 116.071 115.700 -0.065 0.000 2.382 158 S HA -0.046 4.424 4.470 0.000 0.000 0.228 158 S C 1.736 176.359 174.600 0.039 0.000 1.027 158 S CA 1.169 59.375 58.200 0.009 0.000 0.991 158 S CB -0.189 63.021 63.200 0.017 0.000 0.823 158 S HN 0.228 nan 8.310 nan 0.000 0.469 159 I N 1.094 121.675 120.570 0.018 0.000 2.315 159 I HA -0.079 4.092 4.170 0.000 0.000 0.248 159 I C 2.234 178.374 176.117 0.039 0.000 1.117 159 I CA 0.851 62.171 61.300 0.034 0.000 1.404 159 I CB -1.069 36.946 38.000 0.026 0.000 1.071 159 I HN 0.289 nan 8.210 nan 0.000 0.419 160 L N 1.668 122.907 121.223 0.027 0.000 2.042 160 L HA -0.145 4.195 4.340 0.000 0.000 0.210 160 L C 2.622 179.578 176.870 0.142 0.000 1.076 160 L CA 2.183 57.056 54.840 0.055 0.000 0.749 160 L CB -0.887 41.200 42.059 0.045 0.000 0.893 160 L HN 0.182 nan 8.230 nan 0.000 0.432 161 A N -0.414 122.522 122.820 0.193 0.000 1.865 161 A HA -0.184 4.136 4.320 0.000 0.000 0.217 161 A C 2.460 180.121 177.584 0.128 0.000 1.191 161 A CA 2.288 54.484 52.037 0.265 0.000 0.623 161 A CB -1.306 17.818 19.000 0.207 0.000 0.826 161 A HN 0.597 nan 8.150 nan 0.000 0.444 162 A N -0.401 122.479 122.820 0.100 0.000 1.898 162 A HA 0.209 4.529 4.320 0.000 0.000 0.216 162 A C 2.503 180.026 177.584 -0.102 0.000 1.181 162 A CA 1.994 54.043 52.037 0.020 0.000 0.620 162 A CB -1.032 18.065 19.000 0.161 0.000 0.819 162 A HN 1.143 nan 8.150 nan 0.000 0.442 163 A N -0.919 121.881 122.820 -0.034 0.000 1.978 163 A HA -0.201 4.119 4.320 0.000 0.000 0.220 163 A C 2.014 179.517 177.584 -0.136 0.000 1.170 163 A CA 2.236 54.231 52.037 -0.070 0.000 0.636 163 A CB -0.781 18.193 19.000 -0.044 0.000 0.810 163 A HN 0.769 nan 8.150 nan 0.000 0.448 164 H N -0.663 118.263 119.070 -0.240 0.000 2.307 164 H HA 0.049 4.605 4.556 0.000 0.000 0.303 164 H C 2.204 177.323 175.328 -0.349 0.000 1.073 164 H CA 1.784 57.636 56.048 -0.327 0.000 1.338 164 H CB 0.011 29.633 29.762 -0.234 0.000 1.389 164 H HN 0.227 nan 8.280 nan 0.000 0.503 165 R N 0.327 120.471 120.500 -0.593 0.000 2.127 165 R HA 0.022 4.362 4.340 0.000 0.000 0.217 165 R C -0.014 175.866 176.300 -0.701 0.000 1.074 165 R CA 0.598 56.203 56.100 -0.825 0.000 0.991 165 R CB -0.477 29.036 30.300 -1.311 0.000 0.895 165 R HN 0.378 nan 8.270 nan 0.000 0.450 166 D N 0.328 120.368 120.400 -0.600 0.000 2.316 166 D HA 0.201 4.841 4.640 0.000 0.000 0.245 166 D C 0.745 176.884 176.300 -0.268 0.000 1.171 166 D CA -0.054 53.762 54.000 -0.307 0.000 0.856 166 D CB 1.542 42.293 40.800 -0.082 0.000 1.090 166 D HN 0.064 nan 8.370 nan 0.000 0.476 167 A N 3.950 126.563 122.820 -0.346 0.000 2.019 167 A HA -0.191 4.129 4.320 0.000 0.000 0.219 167 A C 1.033 178.542 177.584 -0.124 0.000 1.164 167 A CA 1.099 52.955 52.037 -0.301 0.000 0.644 167 A CB -0.572 18.193 19.000 -0.391 0.000 0.805 167 A HN 0.669 nan 8.150 nan 0.000 0.449 168 Y N 0.023 120.302 120.300 -0.034 0.000 2.466 168 Y HA 0.330 4.880 4.550 0.000 0.000 0.272 168 Y C 0.711 176.595 175.900 -0.027 0.000 1.169 168 Y CA -0.841 57.245 58.100 -0.023 0.000 1.285 168 Y CB -0.491 37.973 38.460 0.007 0.000 1.078 168 Y HN 0.079 nan 8.280 nan 0.000 0.523 169 S N -0.751 114.989 115.700 0.066 0.000 2.536 169 S HA 0.830 5.300 4.470 0.000 0.000 0.298 169 S C 0.413 174.998 174.600 -0.025 0.000 1.083 169 S CA -0.137 58.080 58.200 0.030 0.000 0.995 169 S CB 2.126 65.344 63.200 0.028 0.000 1.058 169 S HN 0.520 nan 8.310 nan 0.000 0.488 170 G N 0.274 109.062 108.800 -0.020 0.000 2.373 170 G HA2 0.486 4.446 3.960 0.000 0.000 0.250 170 G HA3 0.486 4.446 3.960 0.000 0.000 0.250 170 G C 0.302 175.183 174.900 -0.031 0.000 1.304 170 G CA 0.290 45.363 45.100 -0.044 0.000 0.948 170 G HN 1.715 nan 8.290 nan 0.000 0.474 171 G N -0.753 108.020 108.800 -0.044 0.000 4.886 171 G HA2 0.255 4.215 3.960 0.000 0.000 0.305 171 G HA3 0.255 4.215 3.960 0.000 0.000 0.305 171 G C 0.941 175.836 174.900 -0.009 0.000 1.483 171 G CA 2.091 47.172 45.100 -0.031 0.000 1.029 171 G HN 2.803 nan 8.290 nan 0.000 0.746 172 S N -1.529 114.178 115.700 0.012 0.000 2.656 172 S HA 0.753 5.223 4.470 0.000 0.000 0.273 172 S C -1.051 173.588 174.600 0.065 0.000 1.168 172 S CA 0.009 58.233 58.200 0.040 0.000 0.817 172 S CB 2.291 65.514 63.200 0.038 0.000 1.146 172 S HN 1.502 nan 8.310 nan 0.000 0.475 173 V N 1.519 121.499 119.914 0.110 0.000 2.513 173 V HA 0.535 4.655 4.120 0.000 0.000 0.299 173 V C -0.593 175.619 176.094 0.197 0.000 1.035 173 V CA -0.718 61.665 62.300 0.139 0.000 0.889 173 V CB 1.250 33.149 31.823 0.126 0.000 0.988 173 V HN 0.938 nan 8.190 nan 0.000 0.440 174 N N 3.693 122.509 118.700 0.194 0.000 2.372 174 N HA 0.677 5.417 4.740 0.000 0.000 0.285 174 N C -1.234 174.439 175.510 0.273 0.000 1.008 174 N CA -0.533 52.670 53.050 0.255 0.000 0.880 174 N CB 1.774 40.446 38.487 0.308 0.000 1.239 174 N HN 0.547 nan 8.380 nan 0.000 0.484 175 L N 2.662 123.997 121.223 0.186 0.000 2.331 175 L HA 0.572 4.912 4.340 0.000 0.000 0.275 175 L C -1.218 175.715 176.870 0.105 0.000 1.022 175 L CA -0.735 54.205 54.840 0.165 0.000 0.812 175 L CB 0.978 43.109 42.059 0.120 0.000 1.257 175 L HN 0.518 nan 8.230 nan 0.000 0.435 176 Y N 0.316 120.752 120.300 0.226 0.000 2.534 176 Y HA 0.356 4.906 4.550 0.000 0.000 0.345 176 Y C -0.613 175.496 175.900 0.349 0.000 1.031 176 Y CA -0.720 57.569 58.100 0.316 0.000 1.022 176 Y CB 1.897 40.468 38.460 0.185 0.000 1.292 176 Y HN 0.460 nan 8.280 nan 0.000 0.459 177 H N 2.312 121.691 119.070 0.514 0.000 2.547 177 H HA 0.702 5.258 4.556 0.000 0.000 0.342 177 H C -1.807 173.779 175.328 0.430 0.000 1.048 177 H CA -0.892 55.393 56.048 0.395 0.000 1.204 177 H CB 1.364 31.364 29.762 0.396 0.000 1.493 177 H HN 0.498 nan 8.280 nan 0.000 0.511 178 V N 5.614 125.723 119.914 0.324 0.000 2.347 178 V HA 0.206 4.326 4.120 0.000 0.000 0.280 178 V C 0.527 176.688 176.094 0.112 0.000 1.021 178 V CA -0.462 61.984 62.300 0.244 0.000 0.847 178 V CB 1.139 33.161 31.823 0.331 0.000 0.990 178 V HN 0.891 nan 8.190 nan 0.000 0.444 179 T N 0.107 114.652 114.554 -0.015 0.000 2.940 179 T HA 0.402 4.752 4.350 0.000 0.000 0.288 179 T C 0.864 175.415 174.700 -0.248 0.000 1.045 179 T CA -0.462 61.562 62.100 -0.126 0.000 1.018 179 T CB 1.955 70.672 68.868 -0.251 0.000 1.151 179 T HN 0.640 nan 8.240 nan 0.000 0.529 180 E N 0.158 119.810 120.200 -0.914 0.000 2.267 180 E HA -0.130 4.220 4.350 0.000 0.000 0.197 180 E C -0.080 176.444 176.600 -0.127 0.000 0.998 180 E CA 0.970 56.926 56.400 -0.739 0.000 0.830 180 E CB 0.075 29.221 29.700 -0.924 0.000 0.751 180 E HN 0.614 nan 8.360 nan 0.000 0.491 184 W N -0.100 121.181 121.300 -0.032 0.000 2.359 184 W HA 0.771 5.431 4.660 0.000 0.000 0.344 184 W C -0.865 175.711 176.519 0.095 0.000 1.170 184 W CA -1.114 56.283 57.345 0.086 0.000 1.296 184 W CB 0.626 30.197 29.460 0.184 0.000 1.197 184 W HN 0.279 nan 8.180 nan 0.000 0.618 185 I N 3.036 123.946 120.570 0.567 0.000 2.447 185 I HA 0.108 4.278 4.170 0.000 0.000 0.287 185 I C -0.836 175.536 176.117 0.425 0.000 1.023 185 I CA -1.171 60.355 61.300 0.377 0.000 1.083 185 I CB 1.020 39.126 38.000 0.178 0.000 1.245 185 I HN 0.418 nan 8.210 nan 0.000 0.434 186 Y N 6.063 126.463 120.300 0.167 0.000 2.425 186 Y HA 0.132 4.682 4.550 0.000 0.000 0.331 186 Y C 0.627 176.339 175.900 -0.313 0.000 1.157 186 Y CA 0.400 58.337 58.100 -0.272 0.000 1.372 186 Y CB 0.367 38.700 38.460 -0.212 0.000 1.253 186 Y HN 0.411 nan 8.280 nan 0.000 0.536 187 H N 4.640 123.361 119.070 -0.581 0.000 2.492 187 H HA 0.313 4.869 4.556 0.000 0.000 0.264 187 H C 0.734 175.706 175.328 -0.593 0.000 1.150 187 H CA 0.433 56.233 56.048 -0.413 0.000 0.962 187 H CB 0.008 29.703 29.762 -0.111 0.000 1.766 187 H HN 0.957 nan 8.280 nan 0.000 0.589 188 G N 1.556 109.542 108.800 -1.358 0.000 2.756 188 G HA2 -0.243 3.717 3.960 0.000 0.000 0.678 188 G HA3 -0.243 3.717 3.960 0.000 0.000 0.678 188 G C -0.643 173.810 174.900 -0.745 0.000 1.349 188 G CA -0.612 43.860 45.100 -1.046 0.000 0.847 188 G HN 0.432 nan 8.290 nan 0.000 0.548 189 N N 0.447 118.814 118.700 -0.556 0.000 2.407 189 N HA 0.394 5.134 4.740 0.000 0.000 0.277 189 N C -0.920 174.300 175.510 -0.483 0.000 0.995 189 N CA -0.520 52.358 53.050 -0.287 0.000 0.903 189 N CB 0.633 39.101 38.487 -0.032 0.000 1.218 189 N HN 0.602 nan 8.380 nan 0.000 0.487 190 H N 1.861 120.932 119.070 0.002 0.000 2.685 190 H HA 0.090 4.646 4.556 0.000 0.000 0.307 190 H C -0.518 174.815 175.328 0.010 0.000 1.017 190 H CA -0.593 55.457 56.048 0.003 0.000 1.237 190 H CB 1.216 30.974 29.762 -0.006 0.000 1.409 190 H HN 0.594 nan 8.280 nan 0.000 0.488 191 D N 3.197 123.647 120.400 0.083 0.000 2.531 191 D HA -0.072 4.568 4.640 0.000 0.000 0.239 191 D C 1.091 177.427 176.300 0.059 0.000 1.144 191 D CA 0.100 54.134 54.000 0.056 0.000 0.869 191 D CB 1.384 42.212 40.800 0.045 0.000 1.160 191 D HN 0.212 nan 8.370 nan 0.000 0.484 192 V N 4.844 124.773 119.914 0.025 0.000 2.490 192 V HA -0.159 3.961 4.120 0.000 0.000 0.250 192 V C 2.412 178.486 176.094 -0.033 0.000 1.061 192 V CA 1.969 64.265 62.300 -0.006 0.000 1.064 192 V CB -0.589 31.207 31.823 -0.044 0.000 0.670 192 V HN 0.786 nan 8.190 nan 0.000 0.461 193 G N 0.108 108.891 108.800 -0.027 0.000 2.511 193 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 193 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 193 G C 1.440 176.378 174.900 0.063 0.000 1.218 193 G CA 1.064 46.150 45.100 -0.024 0.000 0.788 193 G HN 0.567 nan 8.290 nan 0.000 0.560 194 E N -0.160 120.114 120.200 0.124 0.000 2.072 194 E HA -0.075 4.275 4.350 0.000 0.000 0.191 194 E C 2.396 179.086 176.600 0.150 0.000 0.985 194 E CA 0.709 57.221 56.400 0.187 0.000 0.801 194 E CB -0.219 29.565 29.700 0.139 0.000 0.750 194 E HN 0.303 nan 8.360 nan 0.000 0.452 195 L N 0.590 121.867 121.223 0.091 0.000 2.079 195 L HA -0.166 4.174 4.340 0.000 0.000 0.210 195 L C 2.040 178.910 176.870 0.001 0.000 1.081 195 L CA 1.528 56.402 54.840 0.056 0.000 0.752 195 L CB -0.473 41.610 42.059 0.040 0.000 0.896 195 L HN 0.092 nan 8.230 nan 0.000 0.433 196 F N -1.005 118.807 119.950 -0.231 0.000 2.069 196 F HA -0.260 4.267 4.527 0.000 0.000 0.298 196 F C 1.928 177.541 175.800 -0.312 0.000 1.113 196 F CA 1.998 59.727 58.000 -0.451 0.000 1.214 196 F CB -0.553 37.972 39.000 -0.791 0.000 0.978 196 F HN 0.124 nan 8.300 nan 0.000 0.474 197 W N 0.858 122.150 121.300 -0.014 0.000 2.355 197 W HA -0.169 4.491 4.660 0.000 0.000 0.309 197 W C 2.674 179.132 176.519 -0.101 0.000 1.206 197 W CA 1.222 58.528 57.345 -0.066 0.000 1.284 197 W CB -0.534 28.955 29.460 0.047 0.000 1.145 197 W HN -0.069 nan 8.180 nan 0.000 0.502 198 K N 0.628 121.137 120.400 0.182 0.000 1.991 198 K HA -0.224 4.096 4.320 0.000 0.000 0.212 198 K C 1.748 178.377 176.600 0.047 0.000 1.049 198 K CA 2.152 58.501 56.287 0.103 0.000 0.932 198 K CB -0.630 31.928 32.500 0.096 0.000 0.717 198 K HN -0.003 nan 8.250 nan 0.000 0.441 199 V N 2.033 121.950 119.914 0.006 0.000 2.407 199 V HA -0.248 3.872 4.120 0.000 0.000 0.248 199 V C 2.537 178.624 176.094 -0.012 0.000 1.055 199 V CA 2.013 64.326 62.300 0.022 0.000 1.049 199 V CB -0.534 31.306 31.823 0.028 0.000 0.662 199 V HN 0.444 nan 8.190 nan 0.000 0.455 200 K N 0.094 120.415 120.400 -0.130 0.000 2.009 200 K HA -0.268 4.052 4.320 0.000 0.000 0.210 200 K C 2.249 178.852 176.600 0.005 0.000 1.049 200 K CA 2.187 58.421 56.287 -0.088 0.000 0.929 200 K CB -0.164 32.203 32.500 -0.222 0.000 0.714 200 K HN 0.606 nan 8.250 nan 0.000 0.440 201 E N 0.667 120.887 120.200 0.033 0.000 2.001 201 E HA -0.228 4.122 4.350 0.000 0.000 0.195 201 E C 1.824 178.434 176.600 0.016 0.000 1.002 201 E CA 1.680 58.101 56.400 0.036 0.000 0.819 201 E CB -0.034 29.693 29.700 0.045 0.000 0.769 201 E HN 0.349 nan 8.360 nan 0.000 0.454 202 E N -0.006 120.203 120.200 0.016 0.000 2.171 202 E HA -0.237 4.113 4.350 0.000 0.000 0.197 202 E C 2.015 178.609 176.600 -0.011 0.000 0.997 202 E CA 1.323 57.723 56.400 0.000 0.000 0.810 202 E CB -0.021 29.680 29.700 0.001 0.000 0.738 202 E HN 0.350 nan 8.360 nan 0.000 0.467 203 E N -1.205 118.996 120.200 0.001 0.000 2.251 203 E HA 0.001 4.351 4.350 0.000 0.000 0.194 203 E C 1.111 177.697 176.600 -0.024 0.000 0.964 203 E CA 0.627 57.022 56.400 -0.009 0.000 0.868 203 E CB 0.470 30.183 29.700 0.021 0.000 0.828 203 E HN 0.265 nan 8.360 nan 0.000 0.481 204 G N 1.185 109.975 108.800 -0.017 0.000 2.157 204 G HA2 -0.302 3.658 3.960 0.000 0.000 0.248 204 G HA3 -0.302 3.658 3.960 0.000 0.000 0.248 204 G C 0.361 175.237 174.900 -0.041 0.000 0.979 204 G CA 0.559 45.648 45.100 -0.018 0.000 0.650 204 G HN 0.459 nan 8.290 nan 0.000 0.529 205 S N -0.827 114.824 115.700 -0.081 0.000 2.686 205 S HA 0.689 5.159 4.470 0.000 0.000 0.270 205 S C 0.639 175.162 174.600 -0.129 0.000 1.194 205 S CA 0.196 58.270 58.200 -0.210 0.000 0.990 205 S CB 0.602 63.558 63.200 -0.408 0.000 1.029 205 S HN 1.260 nan 8.310 nan 0.000 0.560 206 F N -0.372 119.521 119.950 -0.094 0.000 3.074 206 F HA -0.179 4.348 4.527 0.000 0.000 0.287 206 F C 1.156 176.951 175.800 -0.007 0.000 0.932 206 F CA 0.489 58.441 58.000 -0.081 0.000 0.995 206 F CB -2.651 36.179 39.000 -0.283 0.000 0.966 206 F HN 0.792 nan 8.300 nan 0.000 0.721 207 N N 1.060 119.821 118.700 0.102 0.000 2.223 207 N HA -0.200 4.540 4.740 0.000 0.000 0.185 207 N C 1.576 177.166 175.510 0.133 0.000 1.016 207 N CA 1.637 54.746 53.050 0.098 0.000 0.863 207 N CB -0.183 38.332 38.487 0.047 0.000 0.983 207 N HN 0.452 nan 8.380 nan 0.000 0.429 208 N N -0.571 118.220 118.700 0.151 0.000 2.573 208 N HA -0.051 4.689 4.740 0.000 0.000 0.187 208 N C -0.992 174.633 175.510 0.192 0.000 1.107 208 N CA 0.221 53.363 53.050 0.155 0.000 0.918 208 N CB 0.208 38.787 38.487 0.154 0.000 0.966 208 N HN -0.026 nan 8.380 nan 0.000 0.448 209 V N 1.708 121.771 119.914 0.248 0.000 2.398 209 V HA 0.308 4.428 4.120 0.000 0.000 0.286 209 V C 0.347 176.615 176.094 0.290 0.000 1.026 209 V CA -0.895 61.573 62.300 0.279 0.000 0.868 209 V CB 1.510 33.550 31.823 0.361 0.000 0.982 209 V HN 0.048 nan 8.190 nan 0.000 0.443 210 I N 4.364 125.087 120.570 0.255 0.000 2.471 210 I HA 0.461 4.631 4.170 0.000 0.000 0.286 210 I C 1.020 177.319 176.117 0.303 0.000 1.079 210 I CA 0.669 62.100 61.300 0.218 0.000 1.398 210 I CB 0.779 38.864 38.000 0.142 0.000 1.403 210 I HN 0.772 nan 8.210 nan 0.000 0.530 211 G N 0.000 108.929 108.800 0.215 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 45.124 45.100 0.039 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925