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 2f16_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 0.000 174.761 174.700 0.101 0.000 1.109 1 T CA 0.000 62.158 62.100 0.097 0.000 1.349 1 T CB 0.000 68.911 68.868 0.072 0.000 0.612 2 T N 2.461 117.065 114.554 0.084 0.000 2.937 2 T HA 0.769 5.119 4.350 0.000 0.000 0.297 2 T C -0.540 174.197 174.700 0.062 0.000 0.991 2 T CA -0.885 61.262 62.100 0.078 0.000 0.990 2 T CB 1.624 70.546 68.868 0.090 0.000 0.991 2 T HN 0.891 nan 8.240 nan 0.000 0.440 3 T N 1.871 116.456 114.554 0.052 0.000 2.912 3 T HA 0.816 5.166 4.350 0.000 0.000 0.299 3 T C -0.916 173.813 174.700 0.048 0.000 1.052 3 T CA -1.016 61.118 62.100 0.055 0.000 0.996 3 T CB 1.558 70.461 68.868 0.057 0.000 1.070 3 T HN 0.603 nan 8.240 nan 0.000 0.465 4 L N -0.498 120.766 121.223 0.067 0.000 2.415 4 L HA 1.048 5.388 4.340 0.000 0.000 0.256 4 L C -1.460 175.483 176.870 0.122 0.000 1.010 4 L CA -1.405 53.488 54.840 0.090 0.000 0.826 4 L CB 1.138 43.245 42.059 0.080 0.000 1.405 4 L HN 1.235 nan 8.230 nan 0.000 0.410 5 A N 2.271 125.194 122.820 0.172 0.000 2.480 5 A HA 0.774 5.094 4.320 0.000 0.000 0.289 5 A C -1.399 176.307 177.584 0.203 0.000 1.044 5 A CA -0.372 51.739 52.037 0.123 0.000 0.761 5 A CB 1.078 20.166 19.000 0.147 0.000 1.289 5 A HN 0.955 nan 8.150 nan 0.000 0.401 6 F N 0.016 120.017 119.950 0.085 0.000 2.588 6 F HA 0.872 5.400 4.527 0.000 0.000 0.310 6 F C -0.451 175.448 175.800 0.164 0.000 1.082 6 F CA -1.054 56.984 58.000 0.065 0.000 0.929 6 F CB 1.549 40.555 39.000 0.009 0.000 1.254 6 F HN 0.578 nan 8.300 nan 0.000 0.455 7 R N 3.018 123.771 120.500 0.421 0.000 2.407 7 R HA 0.737 5.077 4.340 0.000 0.000 0.303 7 R C -1.298 175.351 176.300 0.581 0.000 0.981 7 R CA -0.596 55.762 56.100 0.430 0.000 0.905 7 R CB 1.285 31.812 30.300 0.378 0.000 1.099 7 R HN 0.883 nan 8.270 nan 0.000 0.459 8 F N -0.470 119.354 119.950 -0.210 0.000 2.950 8 F HA 0.279 4.806 4.527 0.000 0.000 0.327 8 F C -0.778 174.125 175.800 -1.494 0.000 1.197 8 F CA -1.451 55.963 58.000 -0.976 0.000 0.954 8 F CB 0.991 39.783 39.000 -0.346 0.000 1.442 8 F HN 0.239 nan 8.300 nan 0.000 0.509 9 Q N 2.527 121.145 119.800 -1.971 0.000 2.385 9 Q HA -0.029 4.311 4.340 0.000 0.000 0.273 9 Q C 0.129 175.570 176.000 -0.931 0.000 1.281 9 Q CA 0.157 55.280 55.803 -1.134 0.000 0.952 9 Q CB 0.480 28.838 28.738 -0.634 0.000 1.419 9 Q HN 0.710 nan 8.270 nan 0.000 0.472 10 K N 2.486 122.921 120.400 0.058 0.000 2.702 10 K HA -0.169 4.151 4.320 0.000 0.000 0.197 10 K C 0.821 177.456 176.600 0.060 0.000 1.024 10 K CA 1.145 57.462 56.287 0.051 0.000 0.913 10 K CB -0.764 31.759 32.500 0.039 0.000 0.766 10 K HN 0.684 nan 8.250 nan 0.000 0.503 11 G N -0.716 107.756 108.800 -0.546 0.000 3.364 11 G HA2 0.674 4.634 3.960 0.000 0.000 0.191 11 G HA3 0.674 4.634 3.960 0.000 0.000 0.191 11 G C -0.836 174.274 174.900 0.349 0.000 1.352 11 G CA -0.717 44.441 45.100 0.096 0.000 0.758 11 G HN 0.132 nan 8.290 nan 0.000 0.730 12 I N 0.855 121.721 120.570 0.493 0.000 2.686 12 I HA 0.407 4.577 4.170 0.000 0.000 0.295 12 I C -1.250 174.972 176.117 0.175 0.000 1.114 12 I CA -0.694 60.781 61.300 0.292 0.000 1.038 12 I CB 2.610 40.725 38.000 0.192 0.000 1.238 12 I HN 0.080 nan 8.210 nan 0.000 0.420 13 I N 5.889 126.245 120.570 -0.357 0.000 2.404 13 I HA 0.483 4.653 4.170 0.000 0.000 0.293 13 I C -0.388 175.549 176.117 -0.301 0.000 0.992 13 I CA -0.783 60.225 61.300 -0.487 0.000 1.149 13 I CB 1.875 39.147 38.000 -1.214 0.000 1.315 13 I HN 0.143 nan 8.210 nan 0.000 0.446 14 V N 5.178 125.080 119.914 -0.021 0.000 2.525 14 V HA 0.780 4.900 4.120 0.000 0.000 0.299 14 V C -0.066 176.114 176.094 0.144 0.000 1.034 14 V CA -0.594 61.741 62.300 0.059 0.000 0.863 14 V CB 1.669 33.536 31.823 0.073 0.000 0.999 14 V HN 0.877 nan 8.190 nan 0.000 0.423 15 A N 4.680 127.566 122.820 0.110 0.000 2.393 15 A HA 0.999 5.319 4.320 0.000 0.000 0.306 15 A C -0.757 176.894 177.584 0.112 0.000 1.050 15 A CA -0.574 51.542 52.037 0.132 0.000 0.724 15 A CB 2.093 21.152 19.000 0.098 0.000 1.248 15 A HN 1.613 nan 8.150 nan 0.000 0.424 16 V N -0.011 119.978 119.914 0.125 0.000 3.114 16 V HA 0.802 4.922 4.120 0.000 0.000 0.308 16 V C -0.628 175.521 176.094 0.091 0.000 1.168 16 V CA -0.707 61.650 62.300 0.096 0.000 1.015 16 V CB 1.931 33.805 31.823 0.085 0.000 1.050 16 V HN 1.003 nan 8.190 nan 0.000 0.433 17 D N 1.552 121.995 120.400 0.071 0.000 2.511 17 D HA 0.457 5.097 4.640 0.000 0.000 0.276 17 D C 0.404 176.736 176.300 0.053 0.000 1.220 17 D CA 0.144 54.180 54.000 0.059 0.000 1.077 17 D CB 1.733 42.561 40.800 0.048 0.000 1.126 17 D HN 1.200 nan 8.370 nan 0.000 0.583 18 S N -2.022 113.700 115.700 0.037 0.000 3.025 18 S HA 0.187 4.657 4.470 0.000 0.000 0.251 18 S C 0.200 174.807 174.600 0.011 0.000 0.954 18 S CA -0.842 57.375 58.200 0.028 0.000 1.092 18 S CB 0.081 63.299 63.200 0.030 0.000 1.079 18 S HN 0.551 nan 8.310 nan 0.000 0.543 19 R N 1.230 121.737 120.500 0.012 0.000 2.428 19 R HA 0.788 5.129 4.340 0.000 0.000 0.294 19 R C -0.938 175.370 176.300 0.012 0.000 1.000 19 R CA -0.185 55.914 56.100 -0.001 0.000 0.960 19 R CB 1.227 31.525 30.300 -0.003 0.000 1.076 19 R HN 0.377 nan 8.270 nan 0.000 0.475 20 A N 2.461 125.278 122.820 -0.005 0.000 2.359 20 A HA 0.526 4.846 4.320 0.000 0.000 0.303 20 A C -0.930 176.654 177.584 0.000 0.000 1.066 20 A CA -0.683 51.359 52.037 0.009 0.000 0.730 20 A CB 1.621 20.627 19.000 0.011 0.000 1.211 20 A HN 0.814 nan 8.150 nan 0.000 0.439 21 T N -0.982 113.595 114.554 0.038 0.000 2.916 21 T HA 0.824 5.174 4.350 0.000 0.000 0.292 21 T C -0.373 174.382 174.700 0.093 0.000 1.055 21 T CA -0.226 61.914 62.100 0.067 0.000 1.009 21 T CB 1.993 70.964 68.868 0.170 0.000 1.118 21 T HN 1.797 nan 8.240 nan 0.000 0.497 22 A N 0.992 123.920 122.820 0.181 0.000 2.646 22 A HA 0.829 5.149 4.320 0.000 0.000 0.312 22 A C 0.942 178.640 177.584 0.190 0.000 1.245 22 A CA 0.077 52.220 52.037 0.176 0.000 0.755 22 A CB -0.187 18.966 19.000 0.255 0.000 1.132 22 A HN 2.167 nan 8.150 nan 0.000 0.458 23 G N 2.254 111.117 108.800 0.104 0.000 2.523 23 G HA2 -0.302 3.658 3.960 0.000 0.000 0.271 23 G HA3 -0.302 3.658 3.960 0.000 0.000 0.271 23 G C 0.512 175.548 174.900 0.227 0.000 1.146 23 G CA 0.407 45.581 45.100 0.123 0.000 0.961 23 G HN 0.742 nan 8.290 nan 0.000 0.549 24 N N 0.561 119.406 118.700 0.242 0.000 2.236 24 N HA 0.099 4.839 4.740 0.000 0.000 0.196 24 N C 0.275 175.931 175.510 0.243 0.000 1.114 24 N CA 0.262 53.458 53.050 0.243 0.000 0.859 24 N CB 0.296 38.884 38.487 0.168 0.000 0.982 24 N HN 0.572 nan 8.380 nan 0.000 0.493 25 W N 2.207 123.552 121.300 0.074 0.000 2.322 25 W HA 0.276 4.936 4.660 0.000 0.000 0.307 25 W C -0.953 175.599 176.519 0.056 0.000 1.220 25 W CA -0.416 56.958 57.345 0.048 0.000 1.210 25 W CB 0.797 30.276 29.460 0.032 0.000 1.223 25 W HN -0.387 nan 8.180 nan 0.000 0.511 26 V N 8.797 128.255 119.914 -0.760 0.000 2.370 26 V HA 0.043 4.163 4.120 0.000 0.000 0.257 26 V C 1.211 176.666 176.094 -1.066 0.000 1.064 26 V CA 0.591 62.489 62.300 -0.670 0.000 0.975 26 V CB 0.113 31.637 31.823 -0.499 0.000 1.067 26 V HN 0.792 nan 8.190 nan 0.000 0.485 27 A N 4.138 126.647 122.820 -0.519 0.000 1.897 27 A HA 0.143 4.463 4.320 0.000 0.000 0.215 27 A C 1.202 178.721 177.584 -0.109 0.000 1.181 27 A CA 1.299 53.239 52.037 -0.161 0.000 0.620 27 A CB 0.109 19.171 19.000 0.104 0.000 0.821 27 A HN 0.761 nan 8.150 nan 0.000 0.443 28 S N -2.544 113.083 115.700 -0.121 0.000 2.537 28 S HA 0.441 4.911 4.470 0.000 0.000 0.271 28 S C -0.602 173.951 174.600 -0.078 0.000 1.148 28 S CA -0.573 57.582 58.200 -0.074 0.000 0.868 28 S CB 1.298 64.487 63.200 -0.018 0.000 1.115 28 S HN 0.250 nan 8.310 nan 0.000 0.461 29 Q N 1.432 121.193 119.800 -0.065 0.000 2.217 29 Q HA 0.138 4.478 4.340 0.000 0.000 0.217 29 Q C 0.586 176.572 176.000 -0.022 0.000 0.844 29 Q CA 0.513 56.285 55.803 -0.052 0.000 0.957 29 Q CB 1.114 29.815 28.738 -0.062 0.000 1.127 29 Q HN 0.845 nan 8.270 nan 0.000 0.503 30 T N -2.318 112.227 114.554 -0.014 0.000 3.313 30 T HA 0.372 4.722 4.350 0.000 0.000 0.263 30 T C 0.180 174.882 174.700 0.004 0.000 0.983 30 T CA -0.302 61.797 62.100 -0.001 0.000 0.963 30 T CB -0.121 68.747 68.868 0.000 0.000 1.141 30 T HN -0.242 nan 8.240 nan 0.000 0.526 31 V N 1.914 121.831 119.914 0.006 0.000 2.530 31 V HA 0.322 4.442 4.120 0.000 0.000 0.282 31 V C 0.631 176.732 176.094 0.012 0.000 1.048 31 V CA -0.713 61.592 62.300 0.008 0.000 0.997 31 V CB 1.232 33.062 31.823 0.010 0.000 0.987 31 V HN 0.515 nan 8.190 nan 0.000 0.477 32 K N 4.428 124.830 120.400 0.003 0.000 2.231 32 K HA 0.256 4.576 4.320 0.000 0.000 0.275 32 K C 0.631 177.226 176.600 -0.010 0.000 1.105 32 K CA -0.270 56.015 56.287 -0.003 0.000 0.931 32 K CB 0.213 32.697 32.500 -0.027 0.000 1.296 32 K HN 0.577 nan 8.250 nan 0.000 0.446 33 K N 1.602 122.006 120.400 0.006 0.000 2.522 33 K HA 0.083 4.403 4.320 0.000 0.000 0.194 33 K C -0.248 176.329 176.600 -0.039 0.000 1.026 33 K CA 0.049 56.334 56.287 -0.004 0.000 1.119 33 K CB 0.517 33.029 32.500 0.019 0.000 0.856 33 K HN 0.186 nan 8.250 nan 0.000 0.513 34 V N 2.772 122.639 119.914 -0.078 0.000 2.407 34 V HA 0.247 4.367 4.120 0.000 0.000 0.291 34 V C -0.457 175.492 176.094 -0.242 0.000 1.018 34 V CA -0.877 61.301 62.300 -0.203 0.000 0.842 34 V CB 1.650 33.261 31.823 -0.353 0.000 0.996 34 V HN 0.090 nan 8.190 nan 0.000 0.426 35 I N 3.885 124.322 120.570 -0.221 0.000 2.331 35 I HA 0.371 4.541 4.170 0.000 0.000 0.292 35 I C 0.564 176.519 176.117 -0.270 0.000 0.998 35 I CA -0.451 60.736 61.300 -0.189 0.000 1.267 35 I CB 1.494 39.433 38.000 -0.102 0.000 1.386 35 I HN 0.682 nan 8.210 nan 0.000 0.476 36 E N 6.037 126.071 120.200 -0.277 0.000 1.893 36 E HA 0.160 4.510 4.350 0.000 0.000 0.269 36 E C 1.060 177.620 176.600 -0.068 0.000 1.129 36 E CA -0.324 55.897 56.400 -0.299 0.000 0.904 36 E CB 0.715 30.231 29.700 -0.305 0.000 1.077 36 E HN 0.374 nan 8.360 nan 0.000 0.407 37 I N 1.950 122.496 120.570 -0.040 0.000 2.151 37 I HA -0.242 3.928 4.170 0.000 0.000 0.243 37 I C 0.858 177.028 176.117 0.089 0.000 1.080 37 I CA 1.534 62.848 61.300 0.022 0.000 1.339 37 I CB -1.427 36.594 38.000 0.034 0.000 1.039 37 I HN 0.543 nan 8.210 nan 0.000 0.409 38 N N -2.474 116.338 118.700 0.187 0.000 3.227 38 N HA 0.198 4.938 4.740 0.000 0.000 0.241 38 N C -2.702 173.003 175.510 0.325 0.000 1.480 38 N CA -1.177 52.005 53.050 0.219 0.000 0.886 38 N CB 0.612 39.212 38.487 0.189 0.000 1.406 38 N HN -0.372 nan 8.380 nan 0.000 0.514 39 P HA -0.063 nan 4.420 nan 0.000 0.220 39 P C -0.297 176.580 177.300 -0.706 0.000 1.142 39 P CA 1.582 64.356 63.100 -0.544 0.000 0.801 39 P CB -0.123 31.065 31.700 -0.854 0.000 0.764 40 F N -3.568 116.478 119.950 0.160 0.000 2.798 40 F HA 0.298 4.825 4.527 0.000 0.000 0.328 40 F C 0.713 176.682 175.800 0.281 0.000 1.098 40 F CA -0.234 57.884 58.000 0.197 0.000 1.172 40 F CB 0.474 39.538 39.000 0.108 0.000 1.072 40 F HN -0.257 nan 8.300 nan 0.000 0.555 41 L N 2.215 123.703 121.223 0.441 0.000 2.381 41 L HA 0.580 4.920 4.340 0.000 0.000 0.274 41 L C -0.982 175.961 176.870 0.120 0.000 0.988 41 L CA -0.553 54.446 54.840 0.265 0.000 0.824 41 L CB 2.445 44.617 42.059 0.187 0.000 1.263 41 L HN -0.011 nan 8.230 nan 0.000 0.410 42 L N 2.436 123.676 121.223 0.027 0.000 2.354 42 L HA 0.797 5.137 4.340 0.000 0.000 0.269 42 L C 0.090 176.900 176.870 -0.099 0.000 1.005 42 L CA -0.671 54.068 54.840 -0.168 0.000 0.819 42 L CB 2.242 44.126 42.059 -0.292 0.000 1.311 42 L HN 0.627 nan 8.230 nan 0.000 0.423 43 G N -0.056 108.657 108.800 -0.145 0.000 2.617 43 G HA2 0.599 4.559 3.960 0.000 0.000 0.306 43 G HA3 0.599 4.559 3.960 0.000 0.000 0.306 43 G C -0.703 174.137 174.900 -0.100 0.000 1.360 43 G CA -0.329 44.724 45.100 -0.077 0.000 0.983 43 G HN 0.511 nan 8.290 nan 0.000 0.496 44 T N -0.456 114.065 114.554 -0.056 0.000 2.929 44 T HA 0.758 5.108 4.350 0.000 0.000 0.284 44 T C 0.168 174.857 174.700 -0.019 0.000 1.014 44 T CA -0.767 61.307 62.100 -0.043 0.000 1.051 44 T CB 1.660 70.523 68.868 -0.009 0.000 1.028 44 T HN 0.370 nan 8.240 nan 0.000 0.485 45 M N 1.769 121.364 119.600 -0.008 0.000 2.383 45 M HA 0.719 5.199 4.480 0.000 0.000 0.325 45 M C -0.626 175.686 176.300 0.020 0.000 1.092 45 M CA -0.917 54.387 55.300 0.007 0.000 0.961 45 M CB 2.277 34.882 32.600 0.007 0.000 1.672 45 M HN 0.991 nan 8.290 nan 0.000 0.438 46 A N 1.848 124.681 122.820 0.023 0.000 2.566 46 A HA 0.910 5.230 4.320 0.000 0.000 0.297 46 A C -0.100 177.499 177.584 0.026 0.000 1.059 46 A CA 0.169 52.226 52.037 0.032 0.000 0.691 46 A CB 1.361 20.389 19.000 0.047 0.000 1.282 46 A HN 1.209 nan 8.150 nan 0.000 0.401 47 G N 0.676 109.490 108.800 0.023 0.000 2.964 47 G HA2 0.383 4.343 3.960 0.000 0.000 0.229 47 G HA3 0.383 4.343 3.960 0.000 0.000 0.229 47 G C 0.689 175.593 174.900 0.007 0.000 1.395 47 G CA 0.125 45.233 45.100 0.013 0.000 1.060 47 G HN 2.257 nan 8.290 nan 0.000 0.568 48 G N 0.362 109.168 108.800 0.010 0.000 2.320 48 G HA2 0.678 4.638 3.960 0.000 0.000 0.300 48 G HA3 0.678 4.638 3.960 0.000 0.000 0.300 48 G C 1.110 176.022 174.900 0.020 0.000 1.126 48 G CA 1.319 46.424 45.100 0.009 0.000 0.896 48 G HN 1.802 nan 8.290 nan 0.000 0.436 49 A N 3.426 126.256 122.820 0.016 0.000 1.869 49 A HA -0.024 4.296 4.320 0.000 0.000 0.218 49 A C 2.816 180.415 177.584 0.026 0.000 1.203 49 A CA 2.803 54.852 52.037 0.021 0.000 0.638 49 A CB -0.911 18.100 19.000 0.018 0.000 0.831 49 A HN 1.326 nan 8.150 nan 0.000 0.450 50 A N -0.257 122.570 122.820 0.012 0.000 1.851 50 A HA -0.248 4.072 4.320 0.000 0.000 0.216 50 A C 1.811 179.410 177.584 0.025 0.000 1.195 50 A CA 2.158 54.196 52.037 0.001 0.000 0.622 50 A CB -0.914 18.059 19.000 -0.045 0.000 0.831 50 A HN 0.499 nan 8.150 nan 0.000 0.444 51 D N -0.470 119.951 120.400 0.035 0.000 2.116 51 D HA -0.158 4.482 4.640 0.000 0.000 0.193 51 D C 2.079 178.507 176.300 0.213 0.000 0.998 51 D CA 1.611 55.690 54.000 0.131 0.000 0.836 51 D CB -0.729 40.133 40.800 0.105 0.000 0.951 51 D HN 0.467 nan 8.370 nan 0.000 0.449 52 C N 0.189 119.565 119.300 0.127 0.000 2.462 52 C HA -0.077 4.383 4.460 0.000 0.000 0.278 52 C C 2.719 177.776 174.990 0.111 0.000 1.253 52 C CA 0.386 59.476 59.018 0.119 0.000 1.713 52 C CB -0.920 26.857 27.740 0.062 0.000 2.049 52 C HN 0.416 nan 8.230 nan 0.000 0.477 53 Q N -0.580 119.264 119.800 0.073 0.000 2.096 53 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 53 Q C 2.004 178.025 176.000 0.034 0.000 0.982 53 Q CA 1.957 57.786 55.803 0.043 0.000 0.850 53 Q CB -0.276 28.482 28.738 0.033 0.000 0.901 53 Q HN 0.729 nan 8.270 nan 0.000 0.422 54 F N -0.956 118.916 119.950 -0.130 0.000 2.060 54 F HA -0.177 4.350 4.527 0.000 0.000 0.295 54 F C 1.449 177.088 175.800 -0.269 0.000 1.120 54 F CA 1.615 59.444 58.000 -0.285 0.000 1.205 54 F CB -0.396 38.288 39.000 -0.528 0.000 0.986 54 F HN 0.139 nan 8.300 nan 0.000 0.470 55 W N 0.796 122.220 121.300 0.207 0.000 2.425 55 W HA -0.059 4.601 4.660 0.000 0.000 0.277 55 W C 2.280 178.926 176.519 0.211 0.000 1.231 55 W CA 0.928 58.368 57.345 0.159 0.000 1.248 55 W CB -0.268 29.232 29.460 0.068 0.000 1.117 55 W HN 0.069 nan 8.180 nan 0.000 0.568 56 E N -0.726 119.641 120.200 0.279 0.000 2.170 56 E HA -0.100 4.250 4.350 0.000 0.000 0.191 56 E C 1.954 178.607 176.600 0.088 0.000 0.981 56 E CA 1.296 57.801 56.400 0.177 0.000 0.830 56 E CB -0.173 29.581 29.700 0.091 0.000 0.775 56 E HN 0.130 nan 8.360 nan 0.000 0.470 57 T N 0.433 114.995 114.554 0.013 0.000 2.821 57 T HA -0.163 4.187 4.350 0.000 0.000 0.267 57 T C 1.219 175.891 174.700 -0.047 0.000 1.046 57 T CA 1.026 63.089 62.100 -0.062 0.000 1.139 57 T CB -0.292 68.489 68.868 -0.145 0.000 0.871 57 T HN 0.396 nan 8.240 nan 0.000 0.454 58 W N 1.854 123.001 121.300 -0.255 0.000 2.358 58 W HA -0.074 4.586 4.660 0.000 0.000 0.303 58 W C 1.840 178.347 176.519 -0.020 0.000 1.208 58 W CA 0.496 57.728 57.345 -0.189 0.000 1.274 58 W CB -0.661 28.680 29.460 -0.199 0.000 1.138 58 W HN 0.150 nan 8.180 nan 0.000 0.515 59 L N 1.772 123.070 121.223 0.126 0.000 2.013 59 L HA -0.043 4.297 4.340 0.000 0.000 0.212 59 L C 2.440 179.180 176.870 -0.216 0.000 1.073 59 L CA 2.817 57.590 54.840 -0.112 0.000 0.753 59 L CB -1.548 40.573 42.059 0.103 0.000 0.890 59 L HN 0.146 nan 8.230 nan 0.000 0.432 60 G N -1.602 107.130 108.800 -0.113 0.000 2.469 60 G HA2 -0.304 3.656 3.960 0.000 0.000 0.219 60 G HA3 -0.304 3.656 3.960 0.000 0.000 0.219 60 G C 1.598 176.411 174.900 -0.145 0.000 1.150 60 G CA 1.031 46.073 45.100 -0.096 0.000 0.763 60 G HN 0.507 nan 8.290 nan 0.000 0.561 61 S N 0.209 115.780 115.700 -0.215 0.000 2.382 61 S HA -0.101 4.369 4.470 0.000 0.000 0.228 61 S C 2.464 176.900 174.600 -0.273 0.000 1.027 61 S CA 1.188 59.254 58.200 -0.222 0.000 0.991 61 S CB -0.167 62.889 63.200 -0.240 0.000 0.823 61 S HN 0.337 nan 8.310 nan 0.000 0.469 62 Q N 0.393 119.921 119.800 -0.454 0.000 2.119 62 Q HA -0.017 4.323 4.340 0.000 0.000 0.201 62 Q C 2.504 178.395 176.000 -0.183 0.000 0.972 62 Q CA 0.904 56.468 55.803 -0.399 0.000 0.847 62 Q CB -0.971 27.378 28.738 -0.648 0.000 0.903 62 Q HN 0.561 nan 8.270 nan 0.000 0.433 63 C N 0.451 119.659 119.300 -0.153 0.000 2.446 63 C HA -0.085 4.375 4.460 0.000 0.000 0.277 63 C C 2.785 177.784 174.990 0.015 0.000 1.275 63 C CA 0.761 59.747 59.018 -0.053 0.000 1.727 63 C CB -0.759 26.955 27.740 -0.043 0.000 2.010 63 C HN 0.451 nan 8.230 nan 0.000 0.486 64 R N 0.827 121.315 120.500 -0.019 0.000 2.096 64 R HA -0.057 4.283 4.340 0.000 0.000 0.235 64 R C 1.793 178.095 176.300 0.004 0.000 1.127 64 R CA 1.517 57.618 56.100 0.001 0.000 0.968 64 R CB -0.927 29.361 30.300 -0.020 0.000 0.861 64 R HN 0.312 nan 8.270 nan 0.000 0.440 65 L N -0.043 121.170 121.223 -0.016 0.000 2.141 65 L HA -0.066 4.274 4.340 0.000 0.000 0.209 65 L C 2.054 178.929 176.870 0.008 0.000 1.094 65 L CA 2.046 56.877 54.840 -0.015 0.000 0.763 65 L CB -1.077 40.960 42.059 -0.037 0.000 0.908 65 L HN 0.392 nan 8.230 nan 0.000 0.437 66 H N -0.226 118.814 119.070 -0.050 0.000 2.353 66 H HA -0.130 4.426 4.556 0.000 0.000 0.300 66 H C 2.039 177.353 175.328 -0.022 0.000 1.090 66 H CA 2.026 58.052 56.048 -0.036 0.000 1.327 66 H CB 0.276 30.014 29.762 -0.039 0.000 1.383 66 H HN 0.414 nan 8.280 nan 0.000 0.508 67 E N -0.169 120.065 120.200 0.057 0.000 2.204 67 E HA -0.096 4.254 4.350 0.000 0.000 0.194 67 E C 2.096 178.675 176.600 -0.036 0.000 0.989 67 E CA 0.860 57.270 56.400 0.015 0.000 0.824 67 E CB 0.121 29.862 29.700 0.068 0.000 0.756 67 E HN 0.500 nan 8.360 nan 0.000 0.477 68 L N -0.088 121.113 121.223 -0.036 0.000 2.162 68 L HA -0.048 4.292 4.340 0.000 0.000 0.205 68 L C 2.533 179.365 176.870 -0.064 0.000 1.086 68 L CA 0.677 55.495 54.840 -0.037 0.000 0.778 68 L CB -0.051 41.993 42.059 -0.025 0.000 0.928 68 L HN -0.026 nan 8.230 nan 0.000 0.446 69 R N -0.062 120.380 120.500 -0.098 0.000 2.062 69 R HA -0.073 4.267 4.340 0.000 0.000 0.229 69 R C 1.644 177.851 176.300 -0.155 0.000 1.128 69 R CA 1.044 57.073 56.100 -0.117 0.000 0.960 69 R CB 0.194 30.417 30.300 -0.128 0.000 0.855 69 R HN 0.131 nan 8.270 nan 0.000 0.432 70 E N 0.408 120.453 120.200 -0.258 0.000 2.463 70 E HA 0.031 4.381 4.350 0.000 0.000 0.193 70 E C -0.393 176.126 176.600 -0.134 0.000 1.041 70 E CA 0.045 56.303 56.400 -0.237 0.000 0.879 70 E CB 0.529 29.974 29.700 -0.426 0.000 0.997 70 E HN 0.148 nan 8.360 nan 0.000 0.478 71 K N 1.364 121.704 120.400 -0.099 0.000 3.177 71 K HA -0.244 4.076 4.320 0.000 0.000 0.266 71 K C -0.118 176.461 176.600 -0.035 0.000 0.937 71 K CA 0.998 57.255 56.287 -0.051 0.000 0.702 71 K CB -1.106 31.370 32.500 -0.039 0.000 1.365 71 K HN 0.257 nan 8.250 nan 0.000 0.466 72 E N -0.179 120.006 120.200 -0.025 0.000 2.422 72 E HA 0.180 4.530 4.350 0.000 0.000 0.289 72 E C -1.095 175.547 176.600 0.070 0.000 0.985 72 E CA -0.894 55.512 56.400 0.009 0.000 0.812 72 E CB 1.200 30.907 29.700 0.011 0.000 1.226 72 E HN 0.240 nan 8.360 nan 0.000 0.419 73 R N 3.476 123.999 120.500 0.037 0.000 2.583 73 R HA 0.112 4.452 4.340 0.000 0.000 0.274 73 R C 0.293 176.647 176.300 0.089 0.000 0.998 73 R CA 0.231 56.357 56.100 0.044 0.000 1.081 73 R CB 0.322 30.570 30.300 -0.086 0.000 0.940 73 R HN 0.546 nan 8.270 nan 0.000 0.413 74 I N 3.055 123.680 120.570 0.093 0.000 2.634 74 I HA -0.014 4.156 4.170 0.000 0.000 0.284 74 I C 0.274 176.356 176.117 -0.059 0.000 1.124 74 I CA 0.218 61.474 61.300 -0.075 0.000 1.417 74 I CB 0.929 38.783 38.000 -0.243 0.000 1.396 74 I HN 0.762 nan 8.210 nan 0.000 0.571 75 S N 5.373 121.021 115.700 -0.086 0.000 2.592 75 S HA 0.157 4.627 4.470 0.000 0.000 0.271 75 S C 1.034 175.630 174.600 -0.007 0.000 1.326 75 S CA -0.844 57.346 58.200 -0.017 0.000 1.024 75 S CB 1.702 64.900 63.200 -0.003 0.000 0.921 75 S HN 0.528 nan 8.310 nan 0.000 0.527 76 V N 2.377 122.337 119.914 0.076 0.000 2.490 76 V HA -0.166 3.954 4.120 0.000 0.000 0.250 76 V C 2.910 179.027 176.094 0.039 0.000 1.061 76 V CA 2.209 64.584 62.300 0.126 0.000 1.064 76 V CB -1.879 30.094 31.823 0.250 0.000 0.670 76 V HN 1.019 nan 8.190 nan 0.000 0.461 77 A N 0.199 123.041 122.820 0.038 0.000 1.877 77 A HA -0.099 4.221 4.320 0.000 0.000 0.216 77 A C 2.436 179.848 177.584 -0.287 0.000 1.186 77 A CA 2.139 54.039 52.037 -0.227 0.000 0.620 77 A CB -0.786 18.215 19.000 0.001 0.000 0.822 77 A HN 0.563 nan 8.150 nan 0.000 0.443 78 A N -0.304 122.416 122.820 -0.168 0.000 1.898 78 A HA 0.236 4.556 4.320 0.000 0.000 0.216 78 A C 2.506 179.981 177.584 -0.182 0.000 1.181 78 A CA 1.920 53.850 52.037 -0.178 0.000 0.620 78 A CB -1.010 17.866 19.000 -0.207 0.000 0.819 78 A HN 1.024 nan 8.150 nan 0.000 0.442 79 A N 0.518 123.240 122.820 -0.164 0.000 1.883 79 A HA -0.142 4.178 4.320 0.000 0.000 0.217 79 A C 2.566 180.086 177.584 -0.105 0.000 1.186 79 A CA 2.610 54.574 52.037 -0.121 0.000 0.624 79 A CB -1.091 17.869 19.000 -0.067 0.000 0.822 79 A HN 1.021 nan 8.150 nan 0.000 0.444 80 S N -0.343 115.262 115.700 -0.158 0.000 2.368 80 S HA -0.185 4.286 4.470 0.000 0.000 0.225 80 S C 1.912 176.404 174.600 -0.181 0.000 1.030 80 S CA 1.637 59.729 58.200 -0.180 0.000 0.999 80 S CB -0.374 62.624 63.200 -0.338 0.000 0.844 80 S HN 0.559 nan 8.310 nan 0.000 0.459 81 K N 0.614 120.878 120.400 -0.227 0.000 2.283 81 K HA 0.146 4.466 4.320 0.000 0.000 0.202 81 K C 1.877 178.438 176.600 -0.064 0.000 1.048 81 K CA 0.983 57.177 56.287 -0.156 0.000 0.948 81 K CB -0.268 32.135 32.500 -0.162 0.000 0.742 81 K HN 0.487 nan 8.250 nan 0.000 0.458 82 I N 0.330 120.876 120.570 -0.040 0.000 2.193 82 I HA -0.263 3.907 4.170 0.000 0.000 0.240 82 I C 2.082 178.288 176.117 0.147 0.000 1.084 82 I CA 0.551 61.880 61.300 0.049 0.000 1.365 82 I CB -0.146 37.857 38.000 0.005 0.000 1.064 82 I HN 0.172 nan 8.210 nan 0.000 0.410 83 L N 0.132 121.431 121.223 0.128 0.000 2.042 83 L HA -0.230 4.110 4.340 0.000 0.000 0.210 83 L C 2.624 179.517 176.870 0.038 0.000 1.076 83 L CA 1.989 56.925 54.840 0.161 0.000 0.749 83 L CB -0.739 41.385 42.059 0.108 0.000 0.893 83 L HN 0.189 nan 8.230 nan 0.000 0.432 84 S N -0.507 115.188 115.700 -0.009 0.000 2.348 84 S HA -0.235 4.235 4.470 0.000 0.000 0.221 84 S C 1.853 176.456 174.600 0.005 0.000 1.033 84 S CA 1.984 60.164 58.200 -0.033 0.000 1.010 84 S CB -0.519 62.638 63.200 -0.072 0.000 0.891 84 S HN 0.720 nan 8.310 nan 0.000 0.442 85 N N 0.886 119.594 118.700 0.014 0.000 2.244 85 N HA -0.043 4.697 4.740 0.000 0.000 0.183 85 N C 1.812 177.363 175.510 0.069 0.000 1.016 85 N CA 0.925 54.004 53.050 0.048 0.000 0.866 85 N CB -0.159 38.349 38.487 0.035 0.000 0.980 85 N HN 0.300 nan 8.380 nan 0.000 0.430 86 L N 1.247 122.486 121.223 0.027 0.000 1.973 86 L HA -0.083 4.257 4.340 0.000 0.000 0.208 86 L C 2.076 178.855 176.870 -0.152 0.000 1.073 86 L CA 1.564 56.342 54.840 -0.104 0.000 0.746 86 L CB -1.056 40.856 42.059 -0.245 0.000 0.891 86 L HN 0.000 nan 8.230 nan 0.000 0.433 87 V N -0.205 119.585 119.914 -0.207 0.000 2.439 87 V HA -0.365 3.755 4.120 0.000 0.000 0.253 87 V C 2.422 178.501 176.094 -0.026 0.000 1.074 87 V CA 2.263 64.446 62.300 -0.197 0.000 1.076 87 V CB -0.727 30.996 31.823 -0.167 0.000 0.664 87 V HN 0.628 nan 8.190 nan 0.000 0.461 88 Y N -0.091 120.155 120.300 -0.089 0.000 2.314 88 Y HA -0.187 4.363 4.550 0.000 0.000 0.293 88 Y C 2.628 178.487 175.900 -0.069 0.000 1.129 88 Y CA 1.493 59.556 58.100 -0.062 0.000 1.201 88 Y CB 0.046 38.474 38.460 -0.054 0.000 0.999 88 Y HN 0.228 nan 8.280 nan 0.000 0.541 89 Q N -0.638 119.112 119.800 -0.084 0.000 2.234 89 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 89 Q C 1.263 177.043 176.000 -0.367 0.000 0.980 89 Q CA 1.587 57.248 55.803 -0.237 0.000 0.869 89 Q CB -0.438 28.154 28.738 -0.244 0.000 0.912 89 Q HN 0.682 nan 8.270 nan 0.000 0.436 90 Y N 0.330 120.468 120.300 -0.269 0.000 2.466 90 Y HA 0.121 4.672 4.550 0.000 0.000 0.272 90 Y C 0.723 176.490 175.900 -0.222 0.000 1.169 90 Y CA -0.304 57.656 58.100 -0.233 0.000 1.285 90 Y CB 0.324 38.632 38.460 -0.252 0.000 1.078 90 Y HN -0.133 nan 8.280 nan 0.000 0.523 91 K N 0.669 120.964 120.400 -0.175 0.000 2.477 91 K HA 0.035 4.355 4.320 0.000 0.000 0.275 91 K C 1.188 177.708 176.600 -0.132 0.000 1.054 91 K CA 1.370 57.544 56.287 -0.188 0.000 1.135 91 K CB -0.274 31.998 32.500 -0.380 0.000 0.854 91 K HN 0.578 nan 8.250 nan 0.000 0.484 92 G N 2.409 111.166 108.800 -0.072 0.000 2.213 92 G HA2 -0.327 3.633 3.960 0.000 0.000 0.236 92 G HA3 -0.327 3.633 3.960 0.000 0.000 0.236 92 G C 0.728 175.612 174.900 -0.027 0.000 0.991 92 G CA 0.334 45.403 45.100 -0.051 0.000 0.629 92 G HN 0.768 nan 8.290 nan 0.000 0.517 93 A N 0.031 122.848 122.820 -0.006 0.000 2.169 93 A HA 0.551 4.871 4.320 0.000 0.000 0.212 93 A C 2.549 180.141 177.584 0.014 0.000 1.153 93 A CA 2.153 54.205 52.037 0.025 0.000 0.756 93 A CB -0.411 18.655 19.000 0.109 0.000 0.813 93 A HN 2.482 nan 8.150 nan 0.000 0.471 94 G N -1.593 107.205 108.800 -0.002 0.000 2.184 94 G HA2 -0.158 3.802 3.960 0.000 0.000 0.206 94 G HA3 -0.158 3.802 3.960 0.000 0.000 0.206 94 G C 0.109 174.996 174.900 -0.022 0.000 0.995 94 G CA -0.042 45.051 45.100 -0.012 0.000 0.651 94 G HN 0.352 nan 8.290 nan 0.000 0.511 95 L N 1.164 122.366 121.223 -0.036 0.000 2.483 95 L HA 0.473 4.813 4.340 0.000 0.000 0.276 95 L C 0.850 177.700 176.870 -0.033 0.000 1.213 95 L CA 0.722 55.530 54.840 -0.054 0.000 0.843 95 L CB 1.304 43.289 42.059 -0.124 0.000 1.107 95 L HN 0.240 nan 8.230 nan 0.000 0.487 96 S N 5.478 121.167 115.700 -0.019 0.000 2.789 96 S HA 0.705 5.175 4.470 0.000 0.000 0.286 96 S C -0.702 173.897 174.600 -0.002 0.000 1.153 96 S CA -0.808 57.386 58.200 -0.010 0.000 1.084 96 S CB 0.391 63.586 63.200 -0.008 0.000 1.036 96 S HN 0.546 nan 8.310 nan 0.000 0.484 97 M N 2.997 122.591 119.600 -0.011 0.000 2.325 97 M HA 0.588 5.068 4.480 0.000 0.000 0.285 97 M C -0.518 175.757 176.300 -0.042 0.000 1.119 97 M CA -0.842 54.452 55.300 -0.011 0.000 0.959 97 M CB 1.445 34.047 32.600 0.004 0.000 1.737 97 M HN 0.536 nan 8.290 nan 0.000 0.486 98 G N 1.480 110.264 108.800 -0.027 0.000 2.468 98 G HA2 0.600 4.560 3.960 0.000 0.000 0.315 98 G HA3 0.600 4.560 3.960 0.000 0.000 0.315 98 G C -1.237 173.617 174.900 -0.076 0.000 1.203 98 G CA -0.288 44.785 45.100 -0.045 0.000 0.962 98 G HN 0.710 nan 8.290 nan 0.000 0.476 99 T N 1.986 116.415 114.554 -0.209 0.000 2.887 99 T HA 0.635 4.986 4.350 0.000 0.000 0.288 99 T C -0.436 174.170 174.700 -0.157 0.000 1.021 99 T CA -0.415 61.600 62.100 -0.143 0.000 1.000 99 T CB 1.445 70.247 68.868 -0.109 0.000 1.034 99 T HN 0.403 nan 8.240 nan 0.000 0.467 100 M N 3.918 123.492 119.600 -0.044 0.000 2.190 100 M HA 0.574 5.054 4.480 0.000 0.000 0.312 100 M C -1.588 174.733 176.300 0.034 0.000 0.990 100 M CA -0.585 54.723 55.300 0.012 0.000 0.927 100 M CB 1.000 33.644 32.600 0.073 0.000 1.571 100 M HN 0.430 nan 8.290 nan 0.000 0.427 101 I N 4.462 125.079 120.570 0.080 0.000 2.328 101 I HA 0.354 4.524 4.170 0.000 0.000 0.287 101 I C -1.048 175.163 176.117 0.157 0.000 1.012 101 I CA -0.023 61.337 61.300 0.101 0.000 1.195 101 I CB 0.955 39.018 38.000 0.105 0.000 1.350 101 I HN 0.611 nan 8.210 nan 0.000 0.464 102 C N 4.591 123.962 119.300 0.119 0.000 2.408 102 C HA 0.981 5.442 4.460 0.000 0.000 0.321 102 C C 0.645 175.739 174.990 0.173 0.000 1.245 102 C CA -0.644 58.461 59.018 0.145 0.000 1.523 102 C CB 0.457 28.267 27.740 0.115 0.000 2.178 102 C HN 0.964 nan 8.230 nan 0.000 0.488 103 G N 0.545 109.467 108.800 0.203 0.000 2.645 103 G HA2 0.610 4.571 3.960 0.000 0.000 0.292 103 G HA3 0.610 4.571 3.960 0.000 0.000 0.292 103 G C -2.216 172.854 174.900 0.284 0.000 1.415 103 G CA -0.193 45.062 45.100 0.259 0.000 0.785 103 G HN 0.502 nan 8.290 nan 0.000 0.483 104 Y N 1.458 121.869 120.300 0.186 0.000 2.544 104 Y HA 0.382 4.932 4.550 0.000 0.000 0.347 104 Y C 1.360 177.299 175.900 0.065 0.000 1.089 104 Y CA -0.572 57.613 58.100 0.140 0.000 1.230 104 Y CB 0.522 39.080 38.460 0.163 0.000 1.101 104 Y HN 0.770 nan 8.280 nan 0.000 0.641 105 T N -1.778 112.944 114.554 0.280 0.000 3.000 105 T HA 0.030 4.380 4.350 0.000 0.000 0.233 105 T C 1.116 175.924 174.700 0.180 0.000 1.036 105 T CA 1.313 63.489 62.100 0.128 0.000 1.333 105 T CB -0.174 68.728 68.868 0.057 0.000 1.048 105 T HN 0.491 nan 8.240 nan 0.000 0.425 106 E N 0.827 121.072 120.200 0.074 0.000 4.430 106 E HA -0.288 4.062 4.350 0.000 0.000 0.225 106 E C 1.077 177.699 176.600 0.036 0.000 0.800 106 E CA 1.263 57.702 56.400 0.064 0.000 1.238 106 E CB -2.096 27.654 29.700 0.084 0.000 1.657 106 E HN 1.189 nan 8.360 nan 0.000 0.381 107 G N 0.423 109.257 108.800 0.056 0.000 2.642 107 G HA2 -0.240 3.721 3.960 0.000 0.000 0.231 107 G HA3 -0.240 3.721 3.960 0.000 0.000 0.231 107 G C -2.619 172.054 174.900 -0.378 0.000 1.338 107 G CA -0.385 44.654 45.100 -0.103 0.000 0.883 107 G HN 0.095 nan 8.290 nan 0.000 0.570 108 P HA 0.360 nan 4.420 nan 0.000 0.262 108 P C -0.163 177.071 177.300 -0.109 0.000 1.199 108 P CA 0.779 63.606 63.100 -0.455 0.000 0.763 108 P CB 0.762 32.260 31.700 -0.337 0.000 0.790 109 T N 4.516 119.061 114.554 -0.014 0.000 2.916 109 T HA 0.604 4.954 4.350 0.000 0.000 0.298 109 T C -0.300 174.439 174.700 0.065 0.000 1.031 109 T CA -0.332 61.781 62.100 0.020 0.000 0.993 109 T CB 0.795 69.703 68.868 0.066 0.000 1.045 109 T HN 0.121 nan 8.240 nan 0.000 0.454 110 I N 2.683 123.258 120.570 0.008 0.000 2.498 110 I HA 0.505 4.675 4.170 0.000 0.000 0.290 110 I C -1.407 174.714 176.117 0.005 0.000 1.032 110 I CA -0.935 60.429 61.300 0.108 0.000 1.073 110 I CB 1.815 39.948 38.000 0.223 0.000 1.251 110 I HN 0.564 nan 8.210 nan 0.000 0.426 111 Y N 4.781 125.183 120.300 0.170 0.000 2.425 111 Y HA 0.382 4.932 4.550 0.000 0.000 0.344 111 Y C -0.662 175.221 175.900 -0.029 0.000 0.969 111 Y CA -0.691 57.472 58.100 0.105 0.000 1.052 111 Y CB 1.964 40.455 38.460 0.052 0.000 1.215 111 Y HN 0.429 nan 8.280 nan 0.000 0.451 112 Y N 3.244 123.433 120.300 -0.185 0.000 2.320 112 Y HA 0.699 5.249 4.550 0.000 0.000 0.334 112 Y C -1.416 174.395 175.900 -0.149 0.000 1.055 112 Y CA -0.929 56.912 58.100 -0.432 0.000 1.143 112 Y CB 0.925 38.720 38.460 -1.108 0.000 1.193 112 Y HN 0.343 nan 8.280 nan 0.000 0.477 113 V N 7.148 126.611 119.914 -0.751 0.000 2.524 113 V HA 0.279 4.399 4.120 0.000 0.000 0.297 113 V C -1.196 174.526 176.094 -0.620 0.000 1.035 113 V CA -0.744 61.236 62.300 -0.534 0.000 0.867 113 V CB 1.542 33.230 31.823 -0.225 0.000 1.004 113 V HN 0.883 nan 8.190 nan 0.000 0.426 114 D N 2.520 122.599 120.400 -0.535 0.000 2.414 114 D HA 0.368 5.008 4.640 0.000 0.000 0.241 114 D C 1.086 177.311 176.300 -0.126 0.000 1.008 114 D CA -0.140 53.676 54.000 -0.306 0.000 1.001 114 D CB 1.669 42.352 40.800 -0.194 0.000 1.277 114 D HN 0.340 nan 8.370 nan 0.000 0.538 115 S N -0.751 114.904 115.700 -0.076 0.000 2.547 115 S HA -0.125 4.345 4.470 0.000 0.000 0.235 115 S C 0.660 175.255 174.600 -0.009 0.000 0.980 115 S CA 0.463 58.633 58.200 -0.050 0.000 0.941 115 S CB -0.355 62.816 63.200 -0.049 0.000 0.763 115 S HN 0.452 nan 8.310 nan 0.000 0.532 116 D N 1.352 121.763 120.400 0.018 0.000 2.347 116 D HA 0.231 4.871 4.640 0.000 0.000 0.213 116 D C 1.608 177.974 176.300 0.110 0.000 0.985 116 D CA 0.980 55.012 54.000 0.054 0.000 0.879 116 D CB -0.079 40.762 40.800 0.069 0.000 0.919 116 D HN 0.600 nan 8.370 nan 0.000 0.526 117 G N -0.125 108.733 108.800 0.097 0.000 2.179 117 G HA2 -0.238 3.722 3.960 0.000 0.000 0.220 117 G HA3 -0.238 3.722 3.960 0.000 0.000 0.220 117 G C 0.535 175.468 174.900 0.055 0.000 0.990 117 G CA 0.113 45.303 45.100 0.151 0.000 0.646 117 G HN 0.277 nan 8.290 nan 0.000 0.517 118 T N 1.025 115.614 114.554 0.060 0.000 2.888 118 T HA 0.471 4.821 4.350 0.000 0.000 0.301 118 T C 0.357 175.085 174.700 0.047 0.000 1.001 118 T CA 0.563 62.717 62.100 0.091 0.000 1.147 118 T CB 1.160 70.151 68.868 0.205 0.000 0.931 118 T HN 0.580 nan 8.240 nan 0.000 0.541 119 R N 3.555 124.103 120.500 0.081 0.000 2.502 119 R HA 0.583 4.923 4.340 0.000 0.000 0.298 119 R C -1.718 174.709 176.300 0.212 0.000 1.018 119 R CA -0.597 55.558 56.100 0.091 0.000 0.899 119 R CB 0.617 30.925 30.300 0.014 0.000 1.181 119 R HN 0.556 nan 8.270 nan 0.000 0.444 120 L N 3.506 124.912 121.223 0.304 0.000 2.408 120 L HA 0.537 4.877 4.340 0.000 0.000 0.268 120 L C -0.661 176.417 176.870 0.346 0.000 0.986 120 L CA -0.987 54.047 54.840 0.322 0.000 0.820 120 L CB 2.357 44.602 42.059 0.310 0.000 1.303 120 L HN 0.529 nan 8.230 nan 0.000 0.411 121 K N 1.127 121.659 120.400 0.220 0.000 2.130 121 K HA 0.822 5.142 4.320 0.000 0.000 0.268 121 K C -0.326 176.363 176.600 0.147 0.000 0.983 121 K CA -0.265 55.956 56.287 -0.108 0.000 0.893 121 K CB 1.740 34.025 32.500 -0.357 0.000 1.066 121 K HN 0.796 nan 8.250 nan 0.000 0.450 122 G N 1.613 110.503 108.800 0.151 0.000 2.550 122 G HA2 0.123 4.083 3.960 0.000 0.000 0.293 122 G HA3 0.123 4.083 3.960 0.000 0.000 0.293 122 G C -0.854 173.966 174.900 -0.133 0.000 1.402 122 G CA -0.547 44.499 45.100 -0.090 0.000 0.784 122 G HN 0.598 nan 8.290 nan 0.000 0.482 123 D N -0.978 119.290 120.400 -0.221 0.000 2.324 123 D HA 0.163 4.803 4.640 0.000 0.000 0.212 123 D C 0.384 176.612 176.300 -0.120 0.000 0.984 123 D CA 1.014 54.973 54.000 -0.068 0.000 0.885 123 D CB 0.806 41.607 40.800 0.001 0.000 0.996 123 D HN 0.178 nan 8.370 nan 0.000 0.505 124 I N -0.034 120.311 120.570 -0.375 0.000 2.533 124 I HA 0.333 4.503 4.170 0.000 0.000 0.290 124 I C -1.019 174.832 176.117 -0.444 0.000 1.056 124 I CA -0.544 60.596 61.300 -0.267 0.000 1.057 124 I CB 2.093 39.934 38.000 -0.265 0.000 1.240 124 I HN -0.290 nan 8.210 nan 0.000 0.423 125 F N 3.930 123.956 119.950 0.126 0.000 2.596 125 F HA 0.590 5.117 4.527 0.000 0.000 0.311 125 F C -0.775 175.004 175.800 -0.034 0.000 1.116 125 F CA -0.587 57.480 58.000 0.112 0.000 0.957 125 F CB 2.077 41.155 39.000 0.130 0.000 1.250 125 F HN 0.308 nan 8.300 nan 0.000 0.444 126 C N 3.076 122.385 119.300 0.013 0.000 2.431 126 C HA 0.836 5.296 4.460 0.000 0.000 0.321 126 C C -0.698 174.269 174.990 -0.039 0.000 1.202 126 C CA -0.908 57.934 59.018 -0.294 0.000 1.398 126 C CB 1.244 28.309 27.740 -1.124 0.000 2.047 126 C HN 0.538 nan 8.230 nan 0.000 0.465 127 V N 3.055 122.997 119.914 0.046 0.000 2.709 127 V HA 1.015 5.135 4.120 0.000 0.000 0.308 127 V C 0.318 176.465 176.094 0.089 0.000 1.062 127 V CA 0.469 62.841 62.300 0.120 0.000 0.901 127 V CB 1.512 33.447 31.823 0.186 0.000 1.003 127 V HN 1.400 nan 8.190 nan 0.000 0.425 128 G N 2.751 111.612 108.800 0.101 0.000 2.355 128 G HA2 0.126 4.086 3.960 0.000 0.000 0.619 128 G HA3 0.126 4.086 3.960 0.000 0.000 0.619 128 G C 0.460 175.425 174.900 0.109 0.000 1.337 128 G CA 0.060 45.216 45.100 0.094 0.000 0.993 128 G HN 1.307 nan 8.290 nan 0.000 0.599 129 S N -1.259 114.515 115.700 0.124 0.000 2.469 129 S HA 0.154 4.624 4.470 0.000 0.000 0.238 129 S C 1.994 176.725 174.600 0.217 0.000 0.998 129 S CA 1.974 60.272 58.200 0.162 0.000 0.957 129 S CB 0.102 63.423 63.200 0.202 0.000 0.764 129 S HN 2.069 nan 8.310 nan 0.000 0.514 130 G N 1.252 110.185 108.800 0.220 0.000 3.277 130 G HA2 0.205 4.165 3.960 0.000 0.000 0.243 130 G HA3 0.205 4.165 3.960 0.000 0.000 0.243 130 G C 1.222 176.264 174.900 0.236 0.000 1.107 130 G CA 0.140 45.447 45.100 0.346 0.000 0.771 130 G HN 0.699 nan 8.290 nan 0.000 0.544 131 Q N 0.885 120.747 119.800 0.105 0.000 2.077 131 Q HA -0.236 4.104 4.340 0.000 0.000 0.206 131 Q C 2.274 178.286 176.000 0.019 0.000 0.989 131 Q CA 2.320 58.125 55.803 0.003 0.000 0.853 131 Q CB -1.404 27.355 28.738 0.034 0.000 0.907 131 Q HN 0.328 nan 8.270 nan 0.000 0.418 132 T N -1.711 112.850 114.554 0.012 0.000 2.803 132 T HA -0.148 4.202 4.350 0.000 0.000 0.269 132 T C 1.423 176.054 174.700 -0.114 0.000 1.052 132 T CA 1.221 63.301 62.100 -0.033 0.000 1.136 132 T CB -0.447 68.266 68.868 -0.259 0.000 0.864 132 T HN 0.307 nan 8.240 nan 0.000 0.467 133 F N 2.236 122.243 119.950 0.094 0.000 2.163 133 F HA 0.352 4.879 4.527 0.000 0.000 0.297 133 F C 2.963 178.797 175.800 0.058 0.000 1.094 133 F CA 0.376 58.420 58.000 0.074 0.000 1.290 133 F CB -1.093 37.947 39.000 0.066 0.000 1.017 133 F HN 0.274 nan 8.300 nan 0.000 0.483 134 A N -1.179 121.751 122.820 0.184 0.000 1.969 134 A HA -0.172 4.148 4.320 0.000 0.000 0.218 134 A C 2.029 179.629 177.584 0.027 0.000 1.169 134 A CA 1.115 53.189 52.037 0.062 0.000 0.635 134 A CB -1.329 17.656 19.000 -0.025 0.000 0.810 134 A HN 0.465 nan 8.150 nan 0.000 0.445 135 Y N -0.049 120.272 120.300 0.036 0.000 2.181 135 Y HA -0.136 4.414 4.550 0.000 0.000 0.288 135 Y C 2.771 178.663 175.900 -0.014 0.000 1.146 135 Y CA 0.631 58.727 58.100 -0.007 0.000 1.164 135 Y CB -0.383 38.059 38.460 -0.030 0.000 0.982 135 Y HN 0.406 nan 8.280 nan 0.000 0.515 136 G N -0.510 108.391 108.800 0.168 0.000 2.446 136 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 136 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 136 G C 1.679 176.618 174.900 0.065 0.000 1.168 136 G CA 1.495 46.652 45.100 0.095 0.000 0.771 136 G HN 0.265 nan 8.290 nan 0.000 0.551 137 V N 0.329 120.281 119.914 0.064 0.000 2.323 137 V HA -0.052 4.068 4.120 0.000 0.000 0.244 137 V C 2.650 178.748 176.094 0.006 0.000 1.041 137 V CA 1.424 63.738 62.300 0.024 0.000 1.025 137 V CB -0.367 31.466 31.823 0.017 0.000 0.656 137 V HN 0.310 nan 8.190 nan 0.000 0.451 138 L N 0.389 121.618 121.223 0.010 0.000 1.994 138 L HA -0.160 4.180 4.340 0.000 0.000 0.208 138 L C 2.156 179.021 176.870 -0.008 0.000 1.071 138 L CA 2.062 56.880 54.840 -0.036 0.000 0.745 138 L CB -0.945 41.089 42.059 -0.043 0.000 0.892 138 L HN 0.293 nan 8.230 nan 0.000 0.431 139 D N -0.885 119.540 120.400 0.042 0.000 2.182 139 D HA -0.153 4.487 4.640 0.000 0.000 0.201 139 D C 2.199 178.518 176.300 0.032 0.000 0.986 139 D CA 1.544 55.562 54.000 0.030 0.000 0.847 139 D CB -0.076 40.737 40.800 0.021 0.000 0.942 139 D HN 0.553 nan 8.370 nan 0.000 0.467 140 S N -0.942 114.770 115.700 0.020 0.000 2.593 140 S HA 0.070 4.540 4.470 0.000 0.000 0.217 140 S C 1.020 175.623 174.600 0.005 0.000 0.966 140 S CA -0.046 58.161 58.200 0.012 0.000 0.914 140 S CB 0.102 63.304 63.200 0.003 0.000 0.776 140 S HN 0.056 nan 8.310 nan 0.000 0.523 141 N N -0.540 118.161 118.700 0.000 0.000 2.118 141 N HA 0.249 4.989 4.740 0.000 0.000 0.226 141 N C -0.733 174.741 175.510 -0.060 0.000 1.305 141 N CA -0.438 52.594 53.050 -0.028 0.000 0.890 141 N CB 0.373 38.839 38.487 -0.035 0.000 1.118 141 N HN 0.488 nan 8.380 nan 0.000 0.511 142 Y N 1.757 121.967 120.300 -0.148 0.000 2.359 142 Y HA 0.403 4.953 4.550 0.000 0.000 0.330 142 Y C -0.565 175.292 175.900 -0.070 0.000 1.143 142 Y CA 0.133 58.119 58.100 -0.191 0.000 1.318 142 Y CB 0.465 38.788 38.460 -0.228 0.000 1.234 142 Y HN -0.251 nan 8.280 nan 0.000 0.522 143 K N 6.135 125.975 120.400 -0.933 0.000 2.525 143 K HA 0.063 4.383 4.320 0.000 0.000 0.254 143 K C -0.362 175.831 176.600 -0.679 0.000 0.934 143 K CA -0.671 55.296 56.287 -0.533 0.000 0.802 143 K CB 0.590 32.954 32.500 -0.227 0.000 1.295 143 K HN 0.843 nan 8.250 nan 0.000 0.433 144 W N 3.781 124.862 121.300 -0.366 0.000 2.468 144 W HA -0.076 4.584 4.660 0.000 0.000 0.262 144 W C -0.743 175.771 176.519 -0.007 0.000 1.241 144 W CA 1.313 58.600 57.345 -0.095 0.000 1.232 144 W CB 0.543 30.041 29.460 0.063 0.000 1.124 144 W HN 0.520 nan 8.180 nan 0.000 0.597 145 D N 1.927 122.298 120.400 -0.049 0.000 2.894 145 D HA 0.099 4.739 4.640 0.000 0.000 0.248 145 D C -0.273 176.003 176.300 -0.041 0.000 1.291 145 D CA -0.021 53.956 54.000 -0.038 0.000 0.840 145 D CB 0.226 41.062 40.800 0.061 0.000 1.044 145 D HN -0.036 nan 8.370 nan 0.000 0.484 146 L N 1.140 122.352 121.223 -0.018 0.000 2.399 146 L HA 0.149 4.489 4.340 0.000 0.000 0.266 146 L C 0.989 177.959 176.870 0.167 0.000 1.114 146 L CA -0.305 54.555 54.840 0.033 0.000 0.804 146 L CB 1.330 43.362 42.059 -0.045 0.000 1.146 146 L HN -0.022 nan 8.230 nan 0.000 0.451 147 S N 0.817 116.574 115.700 0.095 0.000 2.584 147 S HA 0.255 4.725 4.470 0.000 0.000 0.273 147 S C 1.257 175.964 174.600 0.179 0.000 1.311 147 S CA -0.832 57.435 58.200 0.112 0.000 1.034 147 S CB 1.136 64.357 63.200 0.035 0.000 0.939 147 S HN 0.341 nan 8.310 nan 0.000 0.513 148 V N 1.727 121.758 119.914 0.195 0.000 2.439 148 V HA -0.222 3.898 4.120 0.000 0.000 0.253 148 V C 2.706 178.745 176.094 -0.091 0.000 1.074 148 V CA 2.460 64.812 62.300 0.087 0.000 1.076 148 V CB -1.148 30.672 31.823 -0.006 0.000 0.664 148 V HN 1.044 nan 8.190 nan 0.000 0.461 149 E N -0.240 119.934 120.200 -0.044 0.000 2.072 149 E HA -0.219 4.131 4.350 0.000 0.000 0.190 149 E C 1.834 178.405 176.600 -0.048 0.000 0.982 149 E CA 1.359 57.720 56.400 -0.065 0.000 0.803 149 E CB -0.008 29.669 29.700 -0.037 0.000 0.755 149 E HN 0.615 nan 8.360 nan 0.000 0.453 150 D N 0.124 120.506 120.400 -0.031 0.000 2.183 150 D HA -0.061 4.579 4.640 0.000 0.000 0.203 150 D C 1.692 177.988 176.300 -0.007 0.000 0.969 150 D CA 1.080 55.072 54.000 -0.014 0.000 0.842 150 D CB -0.190 40.590 40.800 -0.033 0.000 0.957 150 D HN 0.234 nan 8.370 nan 0.000 0.484 151 A N 0.688 123.449 122.820 -0.098 0.000 1.858 151 A HA -0.114 4.206 4.320 0.000 0.000 0.216 151 A C 2.297 179.843 177.584 -0.063 0.000 1.190 151 A CA 0.860 52.790 52.037 -0.177 0.000 0.617 151 A CB -0.877 17.607 19.000 -0.861 0.000 0.827 151 A HN 0.203 nan 8.150 nan 0.000 0.443 152 L N -2.071 119.047 121.223 -0.175 0.000 2.081 152 L HA -0.237 4.103 4.340 0.000 0.000 0.212 152 L C 2.600 179.435 176.870 -0.059 0.000 1.080 152 L CA 1.976 56.718 54.840 -0.163 0.000 0.754 152 L CB -0.511 41.381 42.059 -0.279 0.000 0.893 152 L HN 0.658 nan 8.230 nan 0.000 0.433 153 Y N -0.017 120.213 120.300 -0.117 0.000 2.220 153 Y HA -0.246 4.304 4.550 0.000 0.000 0.291 153 Y C 2.348 178.216 175.900 -0.053 0.000 1.129 153 Y CA 1.294 59.337 58.100 -0.096 0.000 1.161 153 Y CB -0.030 38.372 38.460 -0.096 0.000 0.997 153 Y HN 0.025 nan 8.280 nan 0.000 0.522 154 L N 0.532 121.791 121.223 0.060 0.000 2.012 154 L HA -0.080 4.260 4.340 0.000 0.000 0.210 154 L C 2.376 179.223 176.870 -0.039 0.000 1.073 154 L CA 2.405 57.234 54.840 -0.018 0.000 0.748 154 L CB -1.384 40.643 42.059 -0.054 0.000 0.891 154 L HN 0.327 nan 8.230 nan 0.000 0.431 155 G N -0.798 108.067 108.800 0.108 0.000 2.480 155 G HA2 -0.345 3.615 3.960 0.000 0.000 0.216 155 G HA3 -0.345 3.615 3.960 0.000 0.000 0.216 155 G C 1.696 176.591 174.900 -0.008 0.000 1.200 155 G CA 0.881 46.080 45.100 0.166 0.000 0.782 155 G HN 0.433 nan 8.290 nan 0.000 0.554 156 K N 0.251 120.586 120.400 -0.109 0.000 2.074 156 K HA -0.204 4.116 4.320 0.000 0.000 0.209 156 K C 2.592 179.055 176.600 -0.227 0.000 1.048 156 K CA 1.644 57.825 56.287 -0.177 0.000 0.926 156 K CB -0.130 32.188 32.500 -0.303 0.000 0.713 156 K HN 0.169 nan 8.250 nan 0.000 0.444 157 R N 0.689 120.959 120.500 -0.383 0.000 2.092 157 R HA 0.004 4.344 4.340 0.000 0.000 0.231 157 R C 2.085 178.321 176.300 -0.108 0.000 1.119 157 R CA 1.879 57.780 56.100 -0.331 0.000 0.970 157 R CB -0.518 29.492 30.300 -0.483 0.000 0.864 157 R HN 0.110 nan 8.270 nan 0.000 0.440 158 S N 0.316 115.976 115.700 -0.067 0.000 2.368 158 S HA -0.026 4.444 4.470 0.000 0.000 0.224 158 S C 1.742 176.366 174.600 0.040 0.000 1.029 158 S CA 1.094 59.296 58.200 0.004 0.000 0.988 158 S CB -0.175 63.031 63.200 0.009 0.000 0.838 158 S HN 0.207 nan 8.310 nan 0.000 0.462 159 I N 1.349 121.936 120.570 0.028 0.000 2.226 159 I HA -0.116 4.054 4.170 0.000 0.000 0.245 159 I C 2.265 178.416 176.117 0.056 0.000 1.100 159 I CA 0.943 62.271 61.300 0.048 0.000 1.374 159 I CB -1.211 36.816 38.000 0.044 0.000 1.057 159 I HN 0.273 nan 8.210 nan 0.000 0.413 160 L N 1.580 122.829 121.223 0.043 0.000 2.012 160 L HA -0.177 4.163 4.340 0.000 0.000 0.210 160 L C 2.654 179.632 176.870 0.180 0.000 1.073 160 L CA 2.282 57.171 54.840 0.082 0.000 0.748 160 L CB -0.877 41.226 42.059 0.073 0.000 0.891 160 L HN 0.208 nan 8.230 nan 0.000 0.431 161 A N -0.628 122.316 122.820 0.205 0.000 1.917 161 A HA -0.212 4.108 4.320 0.000 0.000 0.219 161 A C 2.435 180.119 177.584 0.167 0.000 1.182 161 A CA 2.279 54.470 52.037 0.256 0.000 0.633 161 A CB -1.234 17.864 19.000 0.165 0.000 0.819 161 A HN 0.607 nan 8.150 nan 0.000 0.448 162 A N -0.455 122.442 122.820 0.129 0.000 1.897 162 A HA 0.252 4.572 4.320 0.000 0.000 0.215 162 A C 2.501 180.055 177.584 -0.049 0.000 1.181 162 A CA 1.847 53.929 52.037 0.075 0.000 0.620 162 A CB -1.007 18.094 19.000 0.168 0.000 0.821 162 A HN 1.117 nan 8.150 nan 0.000 0.443 163 A N -0.916 121.904 122.820 0.001 0.000 1.978 163 A HA -0.199 4.121 4.320 0.000 0.000 0.220 163 A C 2.018 179.541 177.584 -0.102 0.000 1.170 163 A CA 2.215 54.226 52.037 -0.045 0.000 0.636 163 A CB -0.782 18.203 19.000 -0.026 0.000 0.810 163 A HN 0.753 nan 8.150 nan 0.000 0.448 164 H N -0.690 118.265 119.070 -0.192 0.000 2.333 164 H HA 0.047 4.603 4.556 0.000 0.000 0.302 164 H C 2.209 177.352 175.328 -0.308 0.000 1.075 164 H CA 1.765 57.653 56.048 -0.267 0.000 1.348 164 H CB 0.046 29.732 29.762 -0.128 0.000 1.393 164 H HN 0.231 nan 8.280 nan 0.000 0.509 165 R N 0.322 120.514 120.500 -0.512 0.000 2.100 165 R HA 0.032 4.373 4.340 0.000 0.000 0.220 165 R C 0.030 175.904 176.300 -0.711 0.000 1.091 165 R CA 0.558 56.178 56.100 -0.800 0.000 0.986 165 R CB -0.566 28.941 30.300 -1.322 0.000 0.888 165 R HN 0.357 nan 8.270 nan 0.000 0.444 166 D N 0.516 120.551 120.400 -0.608 0.000 2.325 166 D HA 0.180 4.820 4.640 0.000 0.000 0.251 166 D C 0.752 176.905 176.300 -0.244 0.000 1.196 166 D CA -0.000 53.849 54.000 -0.251 0.000 0.866 166 D CB 1.504 42.312 40.800 0.013 0.000 1.101 166 D HN 0.091 nan 8.370 nan 0.000 0.476 167 A N 3.902 126.518 122.820 -0.340 0.000 2.019 167 A HA -0.183 4.137 4.320 0.000 0.000 0.219 167 A C 1.067 178.362 177.584 -0.480 0.000 1.164 167 A CA 1.040 52.791 52.037 -0.477 0.000 0.644 167 A CB -0.538 18.065 19.000 -0.662 0.000 0.805 167 A HN 0.678 nan 8.150 nan 0.000 0.449 168 Y N 0.160 120.447 120.300 -0.023 0.000 2.470 168 Y HA 0.341 4.891 4.550 0.000 0.000 0.284 168 Y C 0.540 176.435 175.900 -0.009 0.000 1.188 168 Y CA -0.445 57.649 58.100 -0.010 0.000 1.269 168 Y CB -0.133 38.339 38.460 0.020 0.000 1.094 168 Y HN 0.082 nan 8.280 nan 0.000 0.518 169 S N -0.774 114.956 115.700 0.050 0.000 2.548 169 S HA 0.853 5.323 4.470 0.000 0.000 0.286 169 S C 0.222 174.806 174.600 -0.027 0.000 1.098 169 S CA -0.283 57.938 58.200 0.034 0.000 0.930 169 S CB 2.169 65.400 63.200 0.051 0.000 1.070 169 S HN 0.475 nan 8.310 nan 0.000 0.480 170 G N 0.107 108.897 108.800 -0.017 0.000 2.368 170 G HA2 0.526 4.486 3.960 0.000 0.000 0.269 170 G HA3 0.526 4.486 3.960 0.000 0.000 0.269 170 G C 0.201 175.084 174.900 -0.027 0.000 1.291 170 G CA 0.320 45.394 45.100 -0.043 0.000 0.903 170 G HN 1.730 nan 8.290 nan 0.000 0.483 171 G N -0.820 107.954 108.800 -0.042 0.000 4.315 171 G HA2 0.300 4.260 3.960 0.000 0.000 0.280 171 G HA3 0.300 4.260 3.960 0.000 0.000 0.280 171 G C 0.819 175.716 174.900 -0.005 0.000 1.649 171 G CA 1.739 46.823 45.100 -0.027 0.000 1.108 171 G HN 2.765 nan 8.290 nan 0.000 0.667 172 S N -1.508 114.202 115.700 0.017 0.000 2.705 172 S HA 0.787 5.257 4.470 0.000 0.000 0.280 172 S C -1.017 173.623 174.600 0.067 0.000 1.174 172 S CA -0.030 58.195 58.200 0.042 0.000 0.823 172 S CB 2.284 65.506 63.200 0.037 0.000 1.162 172 S HN 1.551 nan 8.310 nan 0.000 0.487 173 V N 1.161 121.139 119.914 0.107 0.000 2.555 173 V HA 0.562 4.682 4.120 0.000 0.000 0.302 173 V C -0.647 175.553 176.094 0.177 0.000 1.038 173 V CA -0.724 61.660 62.300 0.140 0.000 0.887 173 V CB 1.331 33.242 31.823 0.147 0.000 0.991 173 V HN 0.943 nan 8.190 nan 0.000 0.434 174 N N 3.360 122.177 118.700 0.195 0.000 2.354 174 N HA 0.709 5.449 4.740 0.000 0.000 0.287 174 N C -1.396 174.288 175.510 0.289 0.000 1.016 174 N CA -0.601 52.606 53.050 0.261 0.000 0.871 174 N CB 2.046 40.730 38.487 0.329 0.000 1.299 174 N HN 0.517 nan 8.380 nan 0.000 0.482 175 L N 2.604 123.941 121.223 0.191 0.000 2.334 175 L HA 0.587 4.927 4.340 0.000 0.000 0.273 175 L C -1.283 175.662 176.870 0.124 0.000 1.013 175 L CA -0.708 54.244 54.840 0.186 0.000 0.816 175 L CB 1.034 43.172 42.059 0.132 0.000 1.278 175 L HN 0.505 nan 8.230 nan 0.000 0.431 176 Y N 0.224 120.672 120.300 0.247 0.000 2.534 176 Y HA 0.383 4.933 4.550 0.000 0.000 0.345 176 Y C -0.654 175.463 175.900 0.362 0.000 1.031 176 Y CA -0.721 57.580 58.100 0.334 0.000 1.022 176 Y CB 1.881 40.465 38.460 0.207 0.000 1.292 176 Y HN 0.467 nan 8.280 nan 0.000 0.459 177 H N 2.003 121.387 119.070 0.523 0.000 2.529 177 H HA 0.755 5.311 4.556 0.000 0.000 0.348 177 H C -1.849 173.737 175.328 0.430 0.000 1.079 177 H CA -0.911 55.376 56.048 0.398 0.000 1.198 177 H CB 1.484 31.500 29.762 0.422 0.000 1.521 177 H HN 0.506 nan 8.280 nan 0.000 0.514 178 V N 5.288 125.418 119.914 0.360 0.000 2.384 178 V HA 0.258 4.378 4.120 0.000 0.000 0.287 178 V C 0.249 176.474 176.094 0.218 0.000 1.020 178 V CA -0.466 62.008 62.300 0.291 0.000 0.850 178 V CB 1.381 33.429 31.823 0.375 0.000 0.987 178 V HN 0.922 nan 8.190 nan 0.000 0.436 179 T N -0.007 114.596 114.554 0.082 0.000 2.907 179 T HA 0.441 4.791 4.350 0.000 0.000 0.290 179 T C 0.714 175.179 174.700 -0.391 0.000 1.066 179 T CA -0.613 61.456 62.100 -0.051 0.000 1.012 179 T CB 2.046 70.789 68.868 -0.209 0.000 1.184 179 T HN 0.531 nan 8.240 nan 0.000 0.522 180 E N 0.105 119.517 120.200 -1.314 0.000 2.267 180 E HA -0.107 4.243 4.350 0.000 0.000 0.197 180 E C 0.202 176.716 176.600 -0.143 0.000 0.998 180 E CA 0.713 56.545 56.400 -0.948 0.000 0.830 180 E CB 0.114 29.246 29.700 -0.948 0.000 0.751 180 E HN 0.528 nan 8.360 nan 0.000 0.491 184 W N -0.249 121.044 121.300 -0.011 0.000 2.448 184 W HA 0.797 5.457 4.660 0.000 0.000 0.339 184 W C -1.096 175.484 176.519 0.102 0.000 1.124 184 W CA -1.270 56.139 57.345 0.107 0.000 1.262 184 W CB 0.704 30.282 29.460 0.195 0.000 1.251 184 W HN 0.369 nan 8.180 nan 0.000 0.597 185 I N 2.857 123.746 120.570 0.531 0.000 2.466 185 I HA 0.120 4.290 4.170 0.000 0.000 0.289 185 I C -0.812 175.516 176.117 0.353 0.000 1.026 185 I CA -1.186 60.301 61.300 0.312 0.000 1.078 185 I CB 1.546 39.573 38.000 0.046 0.000 1.249 185 I HN 0.320 nan 8.210 nan 0.000 0.429 186 Y N 5.765 126.146 120.300 0.135 0.000 2.425 186 Y HA 0.129 4.679 4.550 0.000 0.000 0.331 186 Y C 0.465 176.163 175.900 -0.336 0.000 1.157 186 Y CA 0.205 58.127 58.100 -0.297 0.000 1.372 186 Y CB 0.255 38.584 38.460 -0.218 0.000 1.253 186 Y HN 0.456 nan 8.280 nan 0.000 0.536 187 H N 4.799 123.531 119.070 -0.564 0.000 2.481 187 H HA 0.320 4.876 4.556 0.000 0.000 0.273 187 H C 0.743 175.730 175.328 -0.569 0.000 1.145 187 H CA 0.427 56.237 56.048 -0.396 0.000 0.964 187 H CB -0.048 29.653 29.762 -0.103 0.000 1.722 187 H HN 0.956 nan 8.280 nan 0.000 0.573 188 G N 1.642 109.648 108.800 -1.323 0.000 2.781 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.683 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.683 188 G C -0.542 173.873 174.900 -0.809 0.000 1.390 188 G CA -0.594 43.870 45.100 -1.060 0.000 0.850 188 G HN 0.453 nan 8.290 nan 0.000 0.557 189 N N 0.506 118.856 118.700 -0.583 0.000 2.476 189 N HA 0.329 5.069 4.740 0.000 0.000 0.257 189 N C -0.788 174.422 175.510 -0.501 0.000 0.970 189 N CA -0.540 52.326 53.050 -0.306 0.000 0.938 189 N CB 0.465 38.935 38.487 -0.028 0.000 1.144 189 N HN 0.583 nan 8.380 nan 0.000 0.500 190 H N 2.071 121.146 119.070 0.008 0.000 2.690 190 H HA 0.079 4.636 4.556 0.000 0.000 0.280 190 H C -0.407 174.928 175.328 0.013 0.000 1.138 190 H CA -0.527 55.524 56.048 0.005 0.000 1.241 190 H CB 0.763 30.520 29.762 -0.009 0.000 1.394 190 H HN 0.595 nan 8.280 nan 0.000 0.489 191 D N 3.271 123.715 120.400 0.073 0.000 2.472 191 D HA -0.072 4.568 4.640 0.000 0.000 0.248 191 D C 1.150 177.487 176.300 0.061 0.000 1.174 191 D CA 0.061 54.093 54.000 0.053 0.000 0.883 191 D CB 1.299 42.123 40.800 0.041 0.000 1.149 191 D HN 0.191 nan 8.370 nan 0.000 0.488 192 V N 4.726 124.658 119.914 0.030 0.000 2.594 192 V HA -0.179 3.941 4.120 0.000 0.000 0.253 192 V C 2.522 178.608 176.094 -0.013 0.000 1.069 192 V CA 1.932 64.232 62.300 0.001 0.000 1.082 192 V CB -0.633 31.164 31.823 -0.043 0.000 0.680 192 V HN 0.785 nan 8.190 nan 0.000 0.469 193 G N -0.170 108.635 108.800 0.007 0.000 2.485 193 G HA2 -0.246 3.714 3.960 0.000 0.000 0.221 193 G HA3 -0.246 3.714 3.960 0.000 0.000 0.221 193 G C 1.442 176.434 174.900 0.152 0.000 1.115 193 G CA 1.224 46.352 45.100 0.047 0.000 0.751 193 G HN 0.615 nan 8.290 nan 0.000 0.567 194 E N -1.244 119.041 120.200 0.141 0.000 2.399 194 E HA 0.199 4.549 4.350 0.000 0.000 0.205 194 E C 2.010 178.706 176.600 0.160 0.000 0.906 194 E CA -0.447 56.078 56.400 0.209 0.000 0.998 194 E CB -0.003 29.789 29.700 0.153 0.000 1.002 194 E HN 0.220 nan 8.360 nan 0.000 0.501 195 L N 0.783 122.062 121.223 0.094 0.000 2.131 195 L HA -0.061 4.279 4.340 0.000 0.000 0.210 195 L C 1.841 178.701 176.870 -0.018 0.000 1.092 195 L CA 1.541 56.410 54.840 0.050 0.000 0.759 195 L CB -0.434 41.651 42.059 0.043 0.000 0.903 195 L HN 0.134 nan 8.230 nan 0.000 0.435 196 F N -0.982 118.821 119.950 -0.245 0.000 2.075 196 F HA -0.235 4.292 4.527 0.000 0.000 0.297 196 F C 1.909 177.470 175.800 -0.398 0.000 1.113 196 F CA 1.912 59.615 58.000 -0.495 0.000 1.218 196 F CB -0.567 37.926 39.000 -0.845 0.000 0.984 196 F HN 0.115 nan 8.300 nan 0.000 0.472 197 W N 1.062 122.333 121.300 -0.048 0.000 2.355 197 W HA -0.176 4.485 4.660 0.000 0.000 0.309 197 W C 2.685 179.124 176.519 -0.133 0.000 1.206 197 W CA 1.433 58.717 57.345 -0.102 0.000 1.284 197 W CB -0.637 28.844 29.460 0.035 0.000 1.145 197 W HN -0.061 nan 8.180 nan 0.000 0.502 198 K N 0.721 121.211 120.400 0.150 0.000 1.987 198 K HA -0.256 4.064 4.320 0.000 0.000 0.216 198 K C 1.758 178.371 176.600 0.022 0.000 1.051 198 K CA 2.476 58.812 56.287 0.082 0.000 0.942 198 K CB -0.766 31.781 32.500 0.077 0.000 0.722 198 K HN 0.012 nan 8.250 nan 0.000 0.444 199 V N 2.022 121.921 119.914 -0.025 0.000 2.324 199 V HA -0.289 3.831 4.120 0.000 0.000 0.250 199 V C 2.612 178.684 176.094 -0.037 0.000 1.060 199 V CA 2.279 64.577 62.300 -0.003 0.000 1.042 199 V CB -0.603 31.216 31.823 -0.008 0.000 0.650 199 V HN 0.474 nan 8.190 nan 0.000 0.450 200 K N -0.052 120.244 120.400 -0.173 0.000 2.009 200 K HA -0.281 4.039 4.320 0.000 0.000 0.210 200 K C 2.285 178.875 176.600 -0.016 0.000 1.049 200 K CA 2.232 58.442 56.287 -0.129 0.000 0.929 200 K CB -0.184 32.129 32.500 -0.311 0.000 0.714 200 K HN 0.620 nan 8.250 nan 0.000 0.440 201 E N 0.588 120.799 120.200 0.018 0.000 2.017 201 E HA -0.218 4.132 4.350 0.000 0.000 0.193 201 E C 1.646 178.255 176.600 0.016 0.000 0.997 201 E CA 1.655 58.076 56.400 0.035 0.000 0.804 201 E CB 0.048 29.778 29.700 0.051 0.000 0.757 201 E HN 0.371 nan 8.360 nan 0.000 0.448 202 E N -0.305 119.903 120.200 0.013 0.000 2.347 202 E HA -0.154 4.196 4.350 0.000 0.000 0.196 202 E C 1.685 178.279 176.600 -0.010 0.000 1.008 202 E CA 0.785 57.185 56.400 0.000 0.000 0.852 202 E CB 0.141 29.843 29.700 0.002 0.000 0.783 202 E HN 0.325 nan 8.360 nan 0.000 0.505 203 E N -1.046 119.154 120.200 -0.000 0.000 2.434 203 E HA 0.042 4.392 4.350 0.000 0.000 0.207 203 E C 1.117 177.705 176.600 -0.020 0.000 0.929 203 E CA 0.611 57.007 56.400 -0.008 0.000 1.001 203 E CB 0.582 30.296 29.700 0.023 0.000 1.016 203 E HN 0.209 nan 8.360 nan 0.000 0.502 204 G N 1.367 110.160 108.800 -0.012 0.000 2.179 204 G HA2 -0.351 3.610 3.960 0.000 0.000 0.260 204 G HA3 -0.351 3.610 3.960 0.000 0.000 0.260 204 G C 0.461 175.348 174.900 -0.021 0.000 0.977 204 G CA 0.687 45.781 45.100 -0.009 0.000 0.641 204 G HN 0.502 nan 8.290 nan 0.000 0.533 205 S N -0.922 114.747 115.700 -0.052 0.000 2.640 205 S HA 0.635 5.105 4.470 0.000 0.000 0.262 205 S C 0.746 175.316 174.600 -0.049 0.000 1.232 205 S CA 0.396 58.515 58.200 -0.136 0.000 0.988 205 S CB 0.455 63.479 63.200 -0.294 0.000 1.034 205 S HN 1.244 nan 8.310 nan 0.000 0.569 206 F N -0.350 119.544 119.950 -0.094 0.000 3.100 206 F HA -0.205 4.322 4.527 0.000 0.000 0.283 206 F C 1.268 177.060 175.800 -0.014 0.000 0.900 206 F CA 0.555 58.505 58.000 -0.083 0.000 1.010 206 F CB -2.641 36.193 39.000 -0.277 0.000 1.029 206 F HN 0.814 nan 8.300 nan 0.000 0.637 207 N N 0.680 119.444 118.700 0.106 0.000 2.192 207 N HA -0.243 4.497 4.740 0.000 0.000 0.188 207 N C 1.669 177.257 175.510 0.130 0.000 1.013 207 N CA 1.901 55.009 53.050 0.097 0.000 0.863 207 N CB -0.163 38.354 38.487 0.050 0.000 0.990 207 N HN 0.528 nan 8.380 nan 0.000 0.430 208 N N -0.213 118.578 118.700 0.151 0.000 2.013 208 N HA -0.124 4.616 4.740 0.000 0.000 0.195 208 N C -0.367 175.251 175.510 0.180 0.000 1.051 208 N CA 1.037 54.179 53.050 0.154 0.000 0.851 208 N CB -0.457 38.130 38.487 0.167 0.000 1.044 208 N HN 0.012 nan 8.380 nan 0.000 0.422 209 V N 1.623 121.682 119.914 0.242 0.000 2.790 209 V HA -0.119 4.001 4.120 0.000 0.000 0.304 209 V C 0.780 177.028 176.094 0.257 0.000 1.142 209 V CA 0.455 62.905 62.300 0.250 0.000 1.282 209 V CB -0.178 31.828 31.823 0.305 0.000 0.877 209 V HN 0.211 nan 8.190 nan 0.000 0.504 210 I N 3.761 124.474 120.570 0.238 0.000 2.365 210 I HA 0.652 4.822 4.170 0.000 0.000 0.291 210 I C 0.766 177.054 176.117 0.284 0.000 1.004 210 I CA 0.542 61.967 61.300 0.209 0.000 1.311 210 I CB 1.286 39.365 38.000 0.132 0.000 1.401 210 I HN 0.835 nan 8.210 nan 0.000 0.491 211 G N 0.000 108.930 108.800 0.217 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 45.152 45.100 0.086 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925