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 3kwc_1_F DATA FIRST_RESID 4 DATA SEQUENCE QSYAAPPTPW SRDLAEPEIA PTAYVHSFSN LIGDVRIKDY VHIAPGTSIR DATA SEQUENCE ADEGTPFHIG SRTNIQDGVV IHGLQQGRVI GDDGQEYSVW IGDNVSITHM DATA SEQUENCE ALIHGPAYIG DGCFIGFRST VFNARVGAGC VVMMHVLIQD VEIPPGKYVP DATA SEQUENCE SGMVITTQQQ ADRLPNVEES DIHFAQHVVG INEALLSGYQ cAENIAcIAP DATA SEQUENCE IRNE 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.819 176.000 -0.302 0.000 1.003 4 Q CA 0.000 55.659 55.803 -0.240 0.000 1.022 4 Q CB 0.000 28.621 28.738 -0.195 0.000 1.108 5 S N 1.350 116.772 115.700 -0.462 0.000 2.473 5 S HA 0.820 5.290 4.470 0.000 0.000 0.307 5 S C -1.493 172.801 174.600 -0.509 0.000 1.094 5 S CA -0.471 57.532 58.200 -0.329 0.000 1.070 5 S CB 0.529 63.617 63.200 -0.187 0.000 1.019 5 S HN 0.417 nan 8.310 nan 0.000 0.480 6 Y N 0.407 120.683 120.300 -0.040 0.000 2.576 6 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 6 Y C 0.309 176.185 175.900 -0.039 0.000 1.018 6 Y CA -1.221 56.856 58.100 -0.038 0.000 1.050 6 Y CB 1.169 39.608 38.460 -0.036 0.000 1.280 6 Y HN 0.701 nan 8.280 nan 0.000 0.474 7 A N 1.211 124.113 122.820 0.136 0.000 2.407 7 A HA 0.625 4.945 4.320 0.000 0.000 0.248 7 A C 0.172 177.779 177.584 0.039 0.000 1.082 7 A CA -0.043 52.027 52.037 0.055 0.000 0.785 7 A CB -0.276 18.742 19.000 0.030 0.000 1.020 7 A HN 0.902 nan 8.150 nan 0.000 0.489 8 A N 3.168 125.989 122.820 0.002 0.000 2.445 8 A HA 0.547 4.868 4.320 0.000 0.000 0.242 8 A C -1.946 175.615 177.584 -0.038 0.000 1.075 8 A CA -0.962 51.065 52.037 -0.017 0.000 0.777 8 A CB -0.456 18.527 19.000 -0.028 0.000 1.013 8 A HN 0.700 nan 8.150 nan 0.000 0.493 9 P HA 0.313 nan 4.420 nan 0.000 0.276 9 P C -2.814 174.397 177.300 -0.149 0.000 1.244 9 P CA -1.593 61.453 63.100 -0.089 0.000 0.801 9 P CB 0.175 31.821 31.700 -0.089 0.000 1.006 10 P HA 0.134 nan 4.420 nan 0.000 0.276 10 P C -0.319 176.796 177.300 -0.308 0.000 1.235 10 P CA 0.368 63.348 63.100 -0.199 0.000 0.772 10 P CB 0.370 31.988 31.700 -0.137 0.000 0.871 11 T N -0.114 114.156 114.554 -0.473 0.000 2.804 11 T HA 0.487 4.837 4.350 0.000 0.000 0.290 11 T C -2.288 172.078 174.700 -0.556 0.000 1.099 11 T CA -1.922 59.744 62.100 -0.723 0.000 1.011 11 T CB 0.853 68.753 68.868 -1.614 0.000 1.291 11 T HN -0.033 nan 8.240 nan 0.000 0.523 12 P HA 0.074 nan 4.420 nan 0.000 0.225 12 P C 0.559 177.856 177.300 -0.006 0.000 1.148 12 P CA 0.716 63.734 63.100 -0.136 0.000 0.779 12 P CB -0.173 31.544 31.700 0.028 0.000 0.780 13 W N -2.637 118.659 121.300 -0.006 0.000 3.058 13 W HA 0.529 5.190 4.660 0.000 0.000 0.306 13 W C -0.014 176.496 176.519 -0.015 0.000 1.188 13 W CA -0.226 57.114 57.345 -0.008 0.000 1.651 13 W CB -0.219 29.238 29.460 -0.005 0.000 1.051 13 W HN -0.245 nan 8.180 nan 0.000 0.592 14 S N 0.853 116.414 115.700 -0.233 0.000 2.543 14 S HA 0.559 5.029 4.470 0.000 0.000 0.271 14 S C -0.295 174.205 174.600 -0.167 0.000 1.148 14 S CA -0.728 57.401 58.200 -0.118 0.000 0.914 14 S CB 1.165 64.336 63.200 -0.049 0.000 1.096 14 S HN 0.217 nan 8.310 nan 0.000 0.471 15 R N 1.442 121.888 120.500 -0.090 0.000 2.563 15 R HA 0.155 4.495 4.340 0.000 0.000 0.443 15 R C -0.230 176.038 176.300 -0.054 0.000 0.956 15 R CA 0.086 56.136 56.100 -0.084 0.000 1.141 15 R CB 0.354 30.610 30.300 -0.073 0.000 1.553 15 R HN 0.658 nan 8.270 nan 0.000 0.577 16 D N 0.270 120.645 120.400 -0.042 0.000 2.333 16 D HA -0.037 4.603 4.640 0.000 0.000 0.208 16 D C 0.716 176.998 176.300 -0.029 0.000 0.984 16 D CA 0.044 54.026 54.000 -0.029 0.000 0.873 16 D CB 0.075 40.864 40.800 -0.018 0.000 0.935 16 D HN 0.135 nan 8.370 nan 0.000 0.521 17 L N -1.048 120.153 121.223 -0.037 0.000 3.717 17 L HA -0.205 4.135 4.340 0.000 0.000 0.414 17 L C 0.364 177.221 176.870 -0.020 0.000 1.228 17 L CA -0.072 54.750 54.840 -0.031 0.000 0.918 17 L CB -2.485 39.557 42.059 -0.027 0.000 1.865 17 L HN 0.231 nan 8.230 nan 0.000 0.922 18 A N 0.516 123.323 122.820 -0.022 0.000 2.531 18 A HA 0.423 4.743 4.320 0.000 0.000 0.236 18 A C 0.670 178.244 177.584 -0.017 0.000 1.062 18 A CA 0.468 52.494 52.037 -0.019 0.000 0.760 18 A CB 0.261 19.248 19.000 -0.022 0.000 0.995 18 A HN 0.491 nan 8.150 nan 0.000 0.501 19 E N 1.885 122.076 120.200 -0.015 0.000 2.263 19 E HA 0.437 4.787 4.350 0.000 0.000 0.264 19 E C -2.694 173.895 176.600 -0.019 0.000 0.923 19 E CA -2.142 54.249 56.400 -0.016 0.000 0.802 19 E CB 1.133 30.821 29.700 -0.020 0.000 1.228 19 E HN 0.415 nan 8.360 nan 0.000 0.417 20 P HA -0.023 nan 4.420 nan 0.000 0.264 20 P C -1.184 176.100 177.300 -0.027 0.000 1.193 20 P CA 0.307 63.392 63.100 -0.024 0.000 0.763 20 P CB 0.343 32.025 31.700 -0.031 0.000 0.810 21 E N 3.276 123.465 120.200 -0.018 0.000 2.046 21 E HA 0.339 4.689 4.350 0.000 0.000 0.279 21 E C -0.277 176.300 176.600 -0.039 0.000 0.989 21 E CA -0.260 56.127 56.400 -0.022 0.000 0.798 21 E CB 0.535 30.234 29.700 -0.003 0.000 1.086 21 E HN 0.391 nan 8.360 nan 0.000 0.399 22 I N 2.580 123.120 120.570 -0.050 0.000 2.355 22 I HA 0.331 4.501 4.170 0.000 0.000 0.288 22 I C 0.353 176.429 176.117 -0.069 0.000 0.999 22 I CA -1.017 60.245 61.300 -0.064 0.000 1.163 22 I CB 1.523 39.480 38.000 -0.071 0.000 1.316 22 I HN 0.497 nan 8.210 nan 0.000 0.454 23 A N 9.101 131.871 122.820 -0.084 0.000 2.531 23 A HA 0.243 4.563 4.320 0.000 0.000 0.236 23 A C -1.280 176.244 177.584 -0.100 0.000 1.062 23 A CA -0.811 51.165 52.037 -0.101 0.000 0.760 23 A CB -0.283 18.632 19.000 -0.142 0.000 0.995 23 A HN 0.638 nan 8.150 nan 0.000 0.501 24 P HA -0.110 nan 4.420 nan 0.000 0.226 24 P C 1.117 178.367 177.300 -0.084 0.000 1.153 24 P CA 1.749 64.805 63.100 -0.074 0.000 0.777 24 P CB -0.202 31.462 31.700 -0.060 0.000 0.794 25 T N -3.849 110.603 114.554 -0.170 0.000 3.129 25 T HA 0.422 4.772 4.350 0.000 0.000 0.251 25 T C 0.896 175.524 174.700 -0.120 0.000 1.117 25 T CA -0.236 61.729 62.100 -0.225 0.000 1.034 25 T CB -0.375 68.091 68.868 -0.672 0.000 0.968 25 T HN 0.044 nan 8.240 nan 0.000 0.526 26 A N 0.838 123.617 122.820 -0.067 0.000 2.286 26 A HA 0.644 4.964 4.320 0.000 0.000 0.286 26 A C -1.041 176.616 177.584 0.122 0.000 1.097 26 A CA -0.825 51.230 52.037 0.030 0.000 0.821 26 A CB 0.432 19.421 19.000 -0.018 0.000 1.076 26 A HN 0.565 nan 8.150 nan 0.000 0.490 27 Y N 1.202 121.541 120.300 0.065 0.000 2.326 27 Y HA 0.510 5.060 4.550 0.000 0.000 0.329 27 Y C -0.968 174.976 175.900 0.072 0.000 0.973 27 Y CA -0.642 57.496 58.100 0.064 0.000 1.162 27 Y CB 1.717 40.243 38.460 0.110 0.000 1.147 27 Y HN 0.431 nan 8.280 nan 0.000 0.456 28 V N 6.088 125.661 119.914 -0.568 0.000 2.370 28 V HA 0.260 4.380 4.120 0.000 0.000 0.283 28 V C 0.158 175.864 176.094 -0.646 0.000 1.023 28 V CA -0.866 61.195 62.300 -0.397 0.000 0.857 28 V CB 0.655 32.334 31.823 -0.240 0.000 0.985 28 V HN 0.763 nan 8.190 nan 0.000 0.443 29 H N 2.820 121.657 119.070 -0.388 0.000 2.871 29 H HA -0.004 4.553 4.556 0.000 0.000 0.355 29 H C 1.474 176.711 175.328 -0.152 0.000 1.092 29 H CA 0.762 56.675 56.048 -0.224 0.000 1.420 29 H CB 1.261 30.981 29.762 -0.070 0.000 1.400 29 H HN 0.870 nan 8.280 nan 0.000 0.604 30 S N 3.077 118.777 115.700 0.001 0.000 2.382 30 S HA -0.199 4.271 4.470 0.000 0.000 0.228 30 S C 1.056 175.722 174.600 0.109 0.000 1.027 30 S CA 0.635 58.851 58.200 0.026 0.000 0.991 30 S CB -0.254 62.974 63.200 0.047 0.000 0.823 30 S HN 0.486 nan 8.310 nan 0.000 0.469 31 F N 4.033 123.992 119.950 0.014 0.000 2.662 31 F HA 0.455 4.982 4.527 0.000 0.000 0.365 31 F C 0.444 176.242 175.800 -0.003 0.000 1.222 31 F CA -0.269 57.736 58.000 0.009 0.000 1.315 31 F CB -0.604 38.404 39.000 0.013 0.000 1.711 31 F HN 0.398 nan 8.300 nan 0.000 0.651 32 S N 2.007 117.614 115.700 -0.155 0.000 2.615 32 S HA 0.533 5.003 4.470 0.000 0.000 0.269 32 S C -1.525 173.003 174.600 -0.120 0.000 1.161 32 S CA -1.142 56.967 58.200 -0.152 0.000 0.817 32 S CB 1.844 65.002 63.200 -0.068 0.000 1.131 32 S HN 0.334 nan 8.310 nan 0.000 0.467 33 N N -0.338 118.315 118.700 -0.078 0.000 2.371 33 N HA 0.662 5.402 4.740 0.000 0.000 0.291 33 N C -1.853 173.677 175.510 0.033 0.000 1.053 33 N CA -0.472 52.580 53.050 0.003 0.000 0.870 33 N CB 1.371 39.849 38.487 -0.015 0.000 1.503 33 N HN 0.705 nan 8.380 nan 0.000 0.485 34 L N 3.892 125.160 121.223 0.075 0.000 2.356 34 L HA 0.650 4.990 4.340 0.000 0.000 0.277 34 L C -0.836 176.109 176.870 0.126 0.000 0.996 34 L CA -0.708 54.172 54.840 0.068 0.000 0.822 34 L CB 1.740 43.806 42.059 0.013 0.000 1.256 34 L HN 0.430 nan 8.230 nan 0.000 0.413 35 I N 2.134 122.759 120.570 0.091 0.000 2.533 35 I HA 0.775 4.945 4.170 0.000 0.000 0.290 35 I C 0.529 176.645 176.117 -0.002 0.000 1.056 35 I CA -0.393 60.956 61.300 0.081 0.000 1.057 35 I CB 2.000 40.035 38.000 0.058 0.000 1.240 35 I HN 0.794 nan 8.210 nan 0.000 0.423 36 G N 4.634 113.428 108.800 -0.010 0.000 2.615 36 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 36 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 36 G C -0.578 174.274 174.900 -0.080 0.000 1.339 36 G CA -0.585 44.477 45.100 -0.064 0.000 0.884 36 G HN 0.696 nan 8.290 nan 0.000 0.559 37 D N 0.678 121.011 120.400 -0.111 0.000 2.489 37 D HA 0.392 5.032 4.640 0.000 0.000 0.237 37 D C 0.395 176.656 176.300 -0.064 0.000 1.212 37 D CA 0.204 54.164 54.000 -0.066 0.000 1.058 37 D CB -0.129 40.645 40.800 -0.043 0.000 1.098 37 D HN 0.532 nan 8.370 nan 0.000 0.509 38 V N 4.874 124.774 119.914 -0.024 0.000 2.334 38 V HA 0.361 4.481 4.120 0.000 0.000 0.281 38 V C 0.489 176.604 176.094 0.035 0.000 1.016 38 V CA -0.828 61.496 62.300 0.041 0.000 0.832 38 V CB 1.391 33.246 31.823 0.053 0.000 0.999 38 V HN 0.215 nan 8.190 nan 0.000 0.439 39 R N 5.302 125.834 120.500 0.053 0.000 2.280 39 R HA 0.573 4.913 4.340 0.000 0.000 0.326 39 R C -0.899 175.327 176.300 -0.124 0.000 1.080 39 R CA -0.265 55.839 56.100 0.007 0.000 1.002 39 R CB 0.931 31.297 30.300 0.109 0.000 1.136 39 R HN 0.611 nan 8.270 nan 0.000 0.509 40 I N 3.740 124.243 120.570 -0.112 0.000 2.312 40 I HA 0.205 4.375 4.170 0.000 0.000 0.290 40 I C 0.344 176.369 176.117 -0.154 0.000 1.008 40 I CA -0.645 60.563 61.300 -0.153 0.000 1.226 40 I CB 0.844 38.784 38.000 -0.100 0.000 1.371 40 I HN 0.232 nan 8.210 nan 0.000 0.468 41 K N 4.220 124.497 120.400 -0.204 0.000 2.399 41 K HA 0.322 4.642 4.320 0.000 0.000 0.247 41 K C -0.304 176.214 176.600 -0.137 0.000 1.036 41 K CA -0.761 55.431 56.287 -0.159 0.000 0.977 41 K CB 0.468 32.861 32.500 -0.178 0.000 1.272 41 K HN 0.409 nan 8.250 nan 0.000 0.501 42 D N 0.681 120.995 120.400 -0.144 0.000 2.472 42 D HA -0.064 4.576 4.640 0.000 0.000 0.237 42 D C -0.105 176.116 176.300 -0.132 0.000 1.141 42 D CA 0.764 54.593 54.000 -0.285 0.000 0.875 42 D CB 0.078 40.661 40.800 -0.361 0.000 1.192 42 D HN 0.381 nan 8.370 nan 0.000 0.450 43 Y N -1.901 118.399 120.300 0.000 0.000 3.689 43 Y HA -0.242 4.308 4.550 0.000 0.000 0.221 43 Y C 0.021 175.935 175.900 0.023 0.000 1.247 43 Y CA -0.068 58.040 58.100 0.013 0.000 1.671 43 Y CB -2.106 36.354 38.460 -0.000 0.000 1.521 43 Y HN 0.090 nan 8.280 nan 0.000 0.632 44 V N 0.813 120.788 119.914 0.101 0.000 2.509 44 V HA 0.231 4.351 4.120 0.000 0.000 0.284 44 V C 0.517 176.724 176.094 0.189 0.000 1.047 44 V CA -0.611 61.743 62.300 0.090 0.000 0.952 44 V CB 1.614 33.432 31.823 -0.008 0.000 0.988 44 V HN 0.430 nan 8.190 nan 0.000 0.469 45 H N 5.469 124.589 119.070 0.084 0.000 2.638 45 H HA 0.518 5.074 4.556 0.000 0.000 0.317 45 H C -1.088 174.301 175.328 0.102 0.000 1.006 45 H CA -0.801 55.336 56.048 0.149 0.000 1.222 45 H CB 1.085 30.948 29.762 0.168 0.000 1.419 45 H HN 0.533 nan 8.280 nan 0.000 0.489 46 I N 5.069 125.615 120.570 -0.039 0.000 2.354 46 I HA 0.308 4.478 4.170 0.000 0.000 0.286 46 I C 0.462 176.476 176.117 -0.171 0.000 1.007 46 I CA -0.530 60.692 61.300 -0.130 0.000 1.167 46 I CB 1.326 39.285 38.000 -0.068 0.000 1.320 46 I HN 0.541 nan 8.210 nan 0.000 0.458 47 A N 8.492 131.117 122.820 -0.325 0.000 2.272 47 A HA 0.678 4.998 4.320 0.000 0.000 0.275 47 A C -2.473 174.960 177.584 -0.252 0.000 1.096 47 A CA -1.394 50.375 52.037 -0.446 0.000 0.822 47 A CB -0.174 18.592 19.000 -0.390 0.000 1.088 47 A HN 0.404 nan 8.150 nan 0.000 0.495 48 P HA 0.314 nan 4.420 nan 0.000 0.269 48 P C 0.780 178.129 177.300 0.082 0.000 1.215 48 P CA 1.667 64.780 63.100 0.022 0.000 0.780 48 P CB 0.585 32.318 31.700 0.055 0.000 0.898 49 G N 0.566 109.451 108.800 0.143 0.000 2.159 49 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 49 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 49 G C 0.179 175.043 174.900 -0.059 0.000 0.977 49 G CA 0.299 45.422 45.100 0.038 0.000 0.652 49 G HN 0.816 nan 8.290 nan 0.000 0.531 50 T N -1.612 112.898 114.554 -0.074 0.000 2.845 50 T HA 0.661 5.011 4.350 0.000 0.000 0.288 50 T C 0.003 174.659 174.700 -0.074 0.000 0.980 50 T CA 0.246 62.306 62.100 -0.068 0.000 1.071 50 T CB 2.180 71.008 68.868 -0.066 0.000 0.941 50 T HN 0.870 nan 8.240 nan 0.000 0.487 51 S N 2.685 118.354 115.700 -0.051 0.000 2.640 51 S HA 0.576 5.047 4.470 0.000 0.000 0.320 51 S C -0.662 173.949 174.600 0.019 0.000 1.097 51 S CA -0.909 57.273 58.200 -0.030 0.000 1.092 51 S CB -0.210 62.962 63.200 -0.047 0.000 0.988 51 S HN 0.680 nan 8.310 nan 0.000 0.470 52 I N 4.940 125.543 120.570 0.056 0.000 2.355 52 I HA 0.513 4.683 4.170 0.000 0.000 0.288 52 I C 0.096 176.327 176.117 0.190 0.000 0.999 52 I CA -0.518 60.871 61.300 0.148 0.000 1.163 52 I CB 1.568 39.649 38.000 0.134 0.000 1.316 52 I HN 0.470 nan 8.210 nan 0.000 0.454 53 R N 5.460 126.146 120.500 0.309 0.000 2.521 53 R HA 0.602 4.942 4.340 0.000 0.000 0.295 53 R C -0.785 175.622 176.300 0.179 0.000 1.183 53 R CA -0.367 55.869 56.100 0.227 0.000 0.957 53 R CB 1.405 31.833 30.300 0.213 0.000 1.171 53 R HN 0.734 nan 8.270 nan 0.000 0.494 54 A N 3.809 126.505 122.820 -0.206 0.000 3.293 54 A HA 0.144 4.464 4.320 0.000 0.000 0.282 54 A C 0.078 177.535 177.584 -0.212 0.000 1.394 54 A CA -0.475 51.186 52.037 -0.626 0.000 1.118 54 A CB -0.136 18.233 19.000 -1.051 0.000 1.133 54 A HN 0.856 nan 8.150 nan 0.000 0.627 55 D N -1.346 119.049 120.400 -0.007 0.000 2.423 55 D HA 0.025 4.665 4.640 0.000 0.000 0.208 55 D C 0.933 177.427 176.300 0.323 0.000 1.068 55 D CA 0.549 54.627 54.000 0.131 0.000 0.860 55 D CB 0.192 41.083 40.800 0.152 0.000 0.992 55 D HN 0.524 nan 8.370 nan 0.000 0.504 56 E N 0.621 120.912 120.200 0.151 0.000 2.205 56 E HA 0.315 4.665 4.350 0.000 0.000 0.219 56 E C 0.934 177.462 176.600 -0.120 0.000 0.948 56 E CA 0.063 56.472 56.400 0.014 0.000 0.993 56 E CB -0.182 29.401 29.700 -0.195 0.000 1.441 56 E HN 0.174 nan 8.360 nan 0.000 0.511 57 G N 0.398 109.094 108.800 -0.173 0.000 2.398 57 G HA2 0.326 4.287 3.960 0.000 0.000 0.246 57 G HA3 0.326 4.287 3.960 0.000 0.000 0.246 57 G C -0.526 174.349 174.900 -0.042 0.000 1.289 57 G CA 0.336 45.402 45.100 -0.057 0.000 0.869 57 G HN 0.095 nan 8.290 nan 0.000 0.543 58 T N 2.920 117.470 114.554 -0.007 0.000 2.957 58 T HA 0.604 4.954 4.350 0.000 0.000 0.336 58 T C -2.818 171.895 174.700 0.023 0.000 1.462 58 T CA -0.876 61.175 62.100 -0.081 0.000 1.073 58 T CB 2.256 71.062 68.868 -0.102 0.000 1.319 58 T HN 0.419 nan 8.240 nan 0.000 0.485 59 P HA 0.617 nan 4.420 nan 0.000 0.281 59 P C -1.200 176.379 177.300 0.465 0.000 1.281 59 P CA -0.574 62.595 63.100 0.114 0.000 0.811 59 P CB 0.550 32.340 31.700 0.150 0.000 1.154 60 F N -0.952 119.145 119.950 0.245 0.000 2.508 60 F HA 0.417 4.944 4.527 0.000 0.000 0.325 60 F C 0.547 176.442 175.800 0.158 0.000 1.090 60 F CA -0.895 57.221 58.000 0.194 0.000 0.945 60 F CB 0.631 39.666 39.000 0.059 0.000 1.156 60 F HN 0.409 nan 8.300 nan 0.000 0.463 61 H N 2.583 121.667 119.070 0.024 0.000 2.609 61 H HA 0.716 5.272 4.556 0.000 0.000 0.344 61 H C -1.501 173.539 175.328 -0.480 0.000 1.040 61 H CA -0.468 55.361 56.048 -0.366 0.000 1.216 61 H CB 1.121 30.309 29.762 -0.957 0.000 1.529 61 H HN 0.524 nan 8.280 nan 0.000 0.519 62 I N 5.257 125.364 120.570 -0.772 0.000 2.410 62 I HA 0.366 4.536 4.170 0.000 0.000 0.286 62 I C 0.897 176.547 176.117 -0.777 0.000 1.009 62 I CA -0.813 60.114 61.300 -0.621 0.000 1.111 62 I CB 1.752 39.564 38.000 -0.315 0.000 1.262 62 I HN 0.763 nan 8.210 nan 0.000 0.443 63 G N 3.646 112.039 108.800 -0.679 0.000 2.651 63 G HA2 0.305 4.265 3.960 0.000 0.000 0.260 63 G HA3 0.305 4.265 3.960 0.000 0.000 0.260 63 G C 0.150 174.916 174.900 -0.224 0.000 1.216 63 G CA -0.408 44.424 45.100 -0.447 0.000 0.913 63 G HN 0.682 nan 8.290 nan 0.000 0.535 64 S N -1.005 114.632 115.700 -0.104 0.000 2.564 64 S HA 0.279 4.749 4.470 0.000 0.000 0.278 64 S C 0.799 175.415 174.600 0.027 0.000 1.333 64 S CA -0.082 58.113 58.200 -0.008 0.000 1.048 64 S CB 0.829 64.066 63.200 0.060 0.000 0.900 64 S HN 0.812 nan 8.310 nan 0.000 0.505 65 R N -0.780 119.769 120.500 0.083 0.000 3.878 65 R HA -0.125 4.215 4.340 0.000 0.000 0.330 65 R C -0.536 175.776 176.300 0.020 0.000 1.186 65 R CA 1.104 57.244 56.100 0.067 0.000 0.885 65 R CB -2.861 27.458 30.300 0.031 0.000 1.377 65 R HN 0.757 nan 8.270 nan 0.000 0.523 66 T N 1.485 116.036 114.554 -0.006 0.000 2.875 66 T HA 0.359 4.709 4.350 0.000 0.000 0.284 66 T C 0.219 174.913 174.700 -0.011 0.000 0.995 66 T CA -0.643 61.435 62.100 -0.037 0.000 1.060 66 T CB 1.122 69.929 68.868 -0.101 0.000 0.967 66 T HN 0.391 nan 8.240 nan 0.000 0.476 67 N N 1.767 120.458 118.700 -0.015 0.000 2.370 67 N HA 0.577 5.317 4.740 0.000 0.000 0.303 67 N C -1.237 174.229 175.510 -0.074 0.000 1.103 67 N CA -0.920 52.129 53.050 -0.001 0.000 0.848 67 N CB 1.143 39.665 38.487 0.058 0.000 1.235 67 N HN 0.255 nan 8.380 nan 0.000 0.496 68 I N 1.204 121.716 120.570 -0.097 0.000 2.420 68 I HA 0.244 4.414 4.170 0.000 0.000 0.282 68 I C 0.075 176.095 176.117 -0.162 0.000 1.019 68 I CA -0.366 60.859 61.300 -0.126 0.000 1.130 68 I CB 0.662 38.596 38.000 -0.110 0.000 1.262 68 I HN 0.705 nan 8.210 nan 0.000 0.454 69 Q N 3.073 122.769 119.800 -0.174 0.000 2.179 69 Q HA 0.254 4.594 4.340 0.000 0.000 0.174 69 Q C -0.611 175.326 176.000 -0.104 0.000 1.044 69 Q CA -0.780 54.905 55.803 -0.196 0.000 1.105 69 Q CB 0.799 29.304 28.738 -0.387 0.000 1.213 69 Q HN 0.453 nan 8.270 nan 0.000 0.574 70 D N -0.286 120.127 120.400 0.022 0.000 2.424 70 D HA 0.290 4.931 4.640 0.000 0.000 0.244 70 D C 0.628 176.946 176.300 0.030 0.000 1.134 70 D CA 1.067 55.091 54.000 0.040 0.000 0.881 70 D CB 0.340 41.191 40.800 0.085 0.000 1.191 70 D HN 0.771 nan 8.370 nan 0.000 0.445 71 G N 0.831 109.633 108.800 0.004 0.000 2.155 71 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 71 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 71 G C 0.345 175.234 174.900 -0.018 0.000 0.983 71 G CA 0.073 45.172 45.100 -0.002 0.000 0.676 71 G HN 0.508 nan 8.290 nan 0.000 0.528 72 V N 0.220 120.115 119.914 -0.032 0.000 2.715 72 V HA 0.453 4.573 4.120 0.000 0.000 0.299 72 V C 0.867 176.938 176.094 -0.039 0.000 1.054 72 V CA -0.166 62.109 62.300 -0.041 0.000 1.077 72 V CB 1.728 33.513 31.823 -0.064 0.000 0.972 72 V HN 0.274 nan 8.190 nan 0.000 0.484 73 V N 6.102 125.996 119.914 -0.033 0.000 2.540 73 V HA 0.547 4.667 4.120 0.000 0.000 0.302 73 V C -0.288 175.792 176.094 -0.023 0.000 1.035 73 V CA -0.445 61.842 62.300 -0.022 0.000 0.873 73 V CB 1.815 33.627 31.823 -0.019 0.000 0.992 73 V HN 0.647 nan 8.190 nan 0.000 0.428 74 I N 4.611 125.177 120.570 -0.006 0.000 2.447 74 I HA 0.579 4.749 4.170 0.000 0.000 0.287 74 I C -0.460 175.716 176.117 0.097 0.000 1.023 74 I CA -0.362 60.896 61.300 -0.069 0.000 1.083 74 I CB 1.670 39.564 38.000 -0.176 0.000 1.245 74 I HN 0.703 nan 8.210 nan 0.000 0.434 75 H N 3.373 122.333 119.070 -0.183 0.000 2.942 75 H HA 0.757 5.313 4.556 0.000 0.000 0.316 75 H C -1.287 173.804 175.328 -0.395 0.000 1.323 75 H CA -0.736 55.260 56.048 -0.086 0.000 1.144 75 H CB 2.923 32.602 29.762 -0.137 0.000 1.866 75 H HN 0.732 nan 8.280 nan 0.000 0.545 76 G N 1.151 109.547 108.800 -0.673 0.000 2.742 76 G HA2 0.376 4.336 3.960 0.000 0.000 0.296 76 G HA3 0.376 4.336 3.960 0.000 0.000 0.296 76 G C -1.363 173.389 174.900 -0.246 0.000 1.436 76 G CA -0.747 44.104 45.100 -0.415 0.000 0.928 76 G HN 0.483 nan 8.290 nan 0.000 0.520 77 L N 1.889 123.172 121.223 0.100 0.000 2.485 77 L HA 0.072 4.412 4.340 0.000 0.000 0.275 77 L C 2.096 178.918 176.870 -0.080 0.000 1.207 77 L CA -0.502 54.392 54.840 0.092 0.000 0.855 77 L CB 1.137 43.313 42.059 0.195 0.000 1.114 77 L HN 0.621 nan 8.230 nan 0.000 0.485 78 Q N 1.639 121.310 119.800 -0.215 0.000 2.061 78 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 78 Q C 0.188 176.043 176.000 -0.242 0.000 0.984 78 Q CA 1.550 57.109 55.803 -0.407 0.000 0.846 78 Q CB 0.307 28.602 28.738 -0.738 0.000 0.902 78 Q HN 0.563 nan 8.270 nan 0.000 0.421 79 Q N -0.650 119.061 119.800 -0.148 0.000 2.230 79 Q HA 0.505 4.845 4.340 0.000 0.000 0.253 79 Q C -0.401 175.584 176.000 -0.024 0.000 0.919 79 Q CA 0.178 55.935 55.803 -0.076 0.000 0.908 79 Q CB 1.815 30.515 28.738 -0.063 0.000 1.245 79 Q HN 0.436 nan 8.270 nan 0.000 0.437 80 G N 2.310 111.104 108.800 -0.009 0.000 3.363 80 G HA2 -0.069 3.891 3.960 0.000 0.000 0.685 80 G HA3 -0.069 3.891 3.960 0.000 0.000 0.685 80 G C -1.060 173.864 174.900 0.040 0.000 1.199 80 G CA -0.925 44.183 45.100 0.013 0.000 0.946 80 G HN 0.338 nan 8.290 nan 0.000 0.558 81 R N 0.513 121.037 120.500 0.040 0.000 2.771 81 R HA 0.824 5.164 4.340 0.000 0.000 0.274 81 R C 0.416 176.760 176.300 0.074 0.000 0.987 81 R CA -0.420 55.724 56.100 0.072 0.000 0.908 81 R CB 2.003 32.332 30.300 0.047 0.000 1.213 81 R HN 1.397 nan 8.270 nan 0.000 0.468 82 V N -1.103 118.889 119.914 0.130 0.000 3.093 82 V HA 0.618 4.738 4.120 0.000 0.000 0.320 82 V C 0.136 176.292 176.094 0.103 0.000 1.093 82 V CA -1.007 61.357 62.300 0.106 0.000 1.016 82 V CB 1.769 33.698 31.823 0.177 0.000 1.096 82 V HN 0.458 nan 8.190 nan 0.000 0.452 83 I N 2.631 123.202 120.570 0.001 0.000 2.312 83 I HA 0.495 4.665 4.170 0.000 0.000 0.290 83 I C 1.033 177.064 176.117 -0.143 0.000 1.008 83 I CA 0.374 61.648 61.300 -0.043 0.000 1.226 83 I CB 0.528 38.465 38.000 -0.104 0.000 1.371 83 I HN 0.999 nan 8.210 nan 0.000 0.468 84 G N 4.419 113.145 108.800 -0.123 0.000 2.616 84 G HA2 0.133 4.093 3.960 0.000 0.000 0.268 84 G HA3 0.133 4.093 3.960 0.000 0.000 0.268 84 G C 0.506 174.922 174.900 -0.806 0.000 1.213 84 G CA -0.295 44.295 45.100 -0.850 0.000 0.926 84 G HN 0.597 nan 8.290 nan 0.000 0.523 85 D N -0.244 119.407 120.400 -1.249 0.000 2.263 85 D HA -0.091 4.549 4.640 0.000 0.000 0.208 85 D C 1.821 178.005 176.300 -0.194 0.000 0.971 85 D CA 1.342 55.069 54.000 -0.456 0.000 0.867 85 D CB 0.013 40.708 40.800 -0.174 0.000 0.929 85 D HN 0.563 nan 8.370 nan 0.000 0.492 86 D N -0.871 119.440 120.400 -0.148 0.000 2.363 86 D HA 0.089 4.729 4.640 0.000 0.000 0.226 86 D C 1.585 177.893 176.300 0.013 0.000 1.020 86 D CA 0.716 54.733 54.000 0.029 0.000 0.892 86 D CB -0.364 40.539 40.800 0.172 0.000 0.900 86 D HN 0.183 nan 8.370 nan 0.000 0.531 87 G N -0.595 108.177 108.800 -0.047 0.000 2.184 87 G HA2 -0.289 3.672 3.960 0.000 0.000 0.264 87 G HA3 -0.289 3.672 3.960 0.000 0.000 0.264 87 G C 0.155 175.048 174.900 -0.012 0.000 0.975 87 G CA 0.193 45.271 45.100 -0.036 0.000 0.642 87 G HN 0.401 nan 8.290 nan 0.000 0.536 88 Q N 0.360 120.183 119.800 0.038 0.000 2.212 88 Q HA 0.489 4.829 4.340 0.000 0.000 0.238 88 Q C 0.149 176.115 176.000 -0.056 0.000 0.955 88 Q CA -0.366 55.422 55.803 -0.025 0.000 0.906 88 Q CB 0.908 29.610 28.738 -0.061 0.000 1.215 88 Q HN 0.600 nan 8.270 nan 0.000 0.478 89 E N 1.217 121.313 120.200 -0.172 0.000 2.167 89 E HA 0.286 4.636 4.350 0.000 0.000 0.284 89 E C -1.029 175.427 176.600 -0.239 0.000 1.016 89 E CA -0.077 56.259 56.400 -0.107 0.000 0.817 89 E CB 0.652 30.313 29.700 -0.066 0.000 1.080 89 E HN 0.345 nan 8.360 nan 0.000 0.397 90 Y N 0.539 120.924 120.300 0.142 0.000 2.446 90 Y HA 0.081 4.631 4.550 0.000 0.000 0.345 90 Y C 1.256 177.281 175.900 0.208 0.000 0.984 90 Y CA -0.475 57.759 58.100 0.224 0.000 1.058 90 Y CB 2.001 40.674 38.460 0.355 0.000 1.220 90 Y HN 0.488 nan 8.280 nan 0.000 0.455 91 S N 1.053 116.991 115.700 0.397 0.000 2.345 91 S HA 0.029 4.499 4.470 0.000 0.000 0.220 91 S C 0.185 174.959 174.600 0.291 0.000 1.031 91 S CA 0.902 59.300 58.200 0.329 0.000 0.996 91 S CB -0.016 63.421 63.200 0.394 0.000 0.882 91 S HN 0.337 nan 8.310 nan 0.000 0.445 92 V N 1.713 121.827 119.914 0.333 0.000 2.531 92 V HA 0.458 4.578 4.120 0.000 0.000 0.301 92 V C -1.130 175.084 176.094 0.200 0.000 1.034 92 V CA -0.799 61.546 62.300 0.075 0.000 0.865 92 V CB 1.729 33.259 31.823 -0.488 0.000 0.995 92 V HN 0.592 nan 8.190 nan 0.000 0.424 93 W N 7.196 128.468 121.300 -0.047 0.000 2.499 93 W HA 0.694 5.354 4.660 0.000 0.000 0.320 93 W C -1.909 174.467 176.519 -0.239 0.000 1.010 93 W CA -0.891 56.354 57.345 -0.167 0.000 1.267 93 W CB 1.590 30.923 29.460 -0.211 0.000 1.316 93 W HN 0.451 nan 8.180 nan 0.000 0.431 94 I N 6.004 126.291 120.570 -0.471 0.000 2.378 94 I HA 0.392 4.562 4.170 0.000 0.000 0.291 94 I C 1.071 176.844 176.117 -0.573 0.000 0.992 94 I CA -0.421 60.639 61.300 -0.399 0.000 1.154 94 I CB 1.545 39.371 38.000 -0.290 0.000 1.315 94 I HN 0.454 nan 8.210 nan 0.000 0.448 95 G N 4.126 112.729 108.800 -0.329 0.000 2.516 95 G HA2 0.187 4.147 3.960 0.000 0.000 0.276 95 G HA3 0.187 4.147 3.960 0.000 0.000 0.276 95 G C -0.517 174.309 174.900 -0.123 0.000 1.390 95 G CA -0.422 44.590 45.100 -0.147 0.000 1.050 95 G HN 0.507 nan 8.290 nan 0.000 0.519 96 D N -0.103 120.288 120.400 -0.015 0.000 2.313 96 D HA 0.151 4.791 4.640 0.000 0.000 0.247 96 D C 0.542 176.839 176.300 -0.004 0.000 1.094 96 D CA -0.015 53.978 54.000 -0.012 0.000 0.925 96 D CB 0.430 41.253 40.800 0.039 0.000 1.188 96 D HN 0.511 nan 8.370 nan 0.000 0.430 97 N N -0.847 117.848 118.700 -0.009 0.000 2.721 97 N HA -0.164 4.576 4.740 0.000 0.000 0.249 97 N C -0.873 174.633 175.510 -0.007 0.000 1.072 97 N CA -0.027 53.020 53.050 -0.005 0.000 0.710 97 N CB -0.902 37.589 38.487 0.006 0.000 0.993 97 N HN 0.098 nan 8.380 nan 0.000 0.547 98 V N 0.760 120.657 119.914 -0.029 0.000 2.532 98 V HA 0.316 4.437 4.120 0.000 0.000 0.295 98 V C 0.559 176.622 176.094 -0.051 0.000 1.041 98 V CA -0.379 61.900 62.300 -0.035 0.000 0.926 98 V CB 2.036 33.819 31.823 -0.066 0.000 0.992 98 V HN 0.122 nan 8.190 nan 0.000 0.457 99 S N 5.286 120.952 115.700 -0.057 0.000 2.448 99 S HA 0.534 5.004 4.470 0.000 0.000 0.320 99 S C -0.364 174.100 174.600 -0.227 0.000 1.071 99 S CA -0.411 57.718 58.200 -0.118 0.000 1.113 99 S CB 0.556 63.711 63.200 -0.076 0.000 0.972 99 S HN 0.438 nan 8.310 nan 0.000 0.465 100 I N 4.761 125.216 120.570 -0.191 0.000 2.310 100 I HA 0.181 4.351 4.170 0.000 0.000 0.287 100 I C 1.322 177.315 176.117 -0.206 0.000 1.073 100 I CA -0.264 60.918 61.300 -0.197 0.000 1.216 100 I CB -0.278 37.634 38.000 -0.147 0.000 1.415 100 I HN 0.589 nan 8.210 nan 0.000 0.480 101 T N 3.125 117.532 114.554 -0.245 0.000 2.771 101 T HA 0.271 4.621 4.350 0.000 0.000 0.290 101 T C 0.608 175.232 174.700 -0.128 0.000 1.005 101 T CA -0.484 61.486 62.100 -0.215 0.000 0.944 101 T CB 0.432 69.262 68.868 -0.063 0.000 1.147 101 T HN 0.439 nan 8.240 nan 0.000 0.534 102 H N 1.072 120.156 119.070 0.024 0.000 3.167 102 H HA -0.012 4.544 4.556 0.000 0.000 0.306 102 H C 1.100 176.412 175.328 -0.026 0.000 0.965 102 H CA 0.950 56.950 56.048 -0.080 0.000 1.408 102 H CB -0.291 29.313 29.762 -0.264 0.000 1.406 102 H HN 0.737 nan 8.280 nan 0.000 0.576 103 M N -1.169 118.470 119.600 0.065 0.000 2.899 103 M HA -0.246 4.235 4.480 0.000 0.000 0.195 103 M C 0.434 176.742 176.300 0.014 0.000 0.603 103 M CA 0.870 56.186 55.300 0.028 0.000 0.712 103 M CB -1.438 31.177 32.600 0.024 0.000 2.569 103 M HN 0.670 nan 8.290 nan 0.000 0.406 104 A N 1.141 123.964 122.820 0.005 0.000 2.425 104 A HA 0.613 4.933 4.320 0.000 0.000 0.242 104 A C -0.284 177.287 177.584 -0.021 0.000 1.077 104 A CA -0.188 51.843 52.037 -0.011 0.000 0.781 104 A CB 0.505 19.480 19.000 -0.041 0.000 1.020 104 A HN 0.459 nan 8.150 nan 0.000 0.494 105 L N 2.942 124.158 121.223 -0.012 0.000 2.349 105 L HA 0.552 4.892 4.340 0.000 0.000 0.278 105 L C -1.208 175.670 176.870 0.013 0.000 0.996 105 L CA -0.319 54.519 54.840 -0.003 0.000 0.825 105 L CB 1.372 43.432 42.059 0.002 0.000 1.243 105 L HN 0.501 nan 8.230 nan 0.000 0.412 106 I N 5.288 125.851 120.570 -0.012 0.000 2.354 106 I HA 0.347 4.517 4.170 0.000 0.000 0.286 106 I C -0.534 175.576 176.117 -0.012 0.000 1.007 106 I CA -0.335 60.953 61.300 -0.019 0.000 1.167 106 I CB 0.806 38.743 38.000 -0.106 0.000 1.320 106 I HN 0.605 nan 8.210 nan 0.000 0.458 107 H N 5.020 124.109 119.070 0.031 0.000 2.646 107 H HA 0.446 5.002 4.556 0.000 0.000 0.328 107 H C 0.151 175.614 175.328 0.223 0.000 0.998 107 H CA -0.317 55.785 56.048 0.090 0.000 1.225 107 H CB 2.005 31.767 29.762 0.001 0.000 1.457 107 H HN 0.768 nan 8.280 nan 0.000 0.505 108 G N 4.846 113.671 108.800 0.042 0.000 2.491 108 G HA2 0.117 4.077 3.960 0.000 0.000 0.238 108 G HA3 0.117 4.077 3.960 0.000 0.000 0.238 108 G C -2.606 172.500 174.900 0.344 0.000 1.277 108 G CA -0.891 44.301 45.100 0.153 0.000 0.851 108 G HN 0.404 nan 8.290 nan 0.000 0.573 109 P HA 0.421 nan 4.420 nan 0.000 0.276 109 P C -0.458 176.922 177.300 0.133 0.000 1.243 109 P CA 0.048 63.231 63.100 0.137 0.000 0.768 109 P CB 1.432 33.177 31.700 0.076 0.000 0.856 110 A N 3.638 126.548 122.820 0.150 0.000 2.517 110 A HA 0.602 4.922 4.320 0.000 0.000 0.297 110 A C -2.125 175.594 177.584 0.225 0.000 1.050 110 A CA -0.545 51.584 52.037 0.153 0.000 0.694 110 A CB 1.132 20.197 19.000 0.109 0.000 1.277 110 A HN 0.489 nan 8.150 nan 0.000 0.400 111 Y N 2.423 122.783 120.300 0.100 0.000 2.338 111 Y HA 0.730 5.280 4.550 0.000 0.000 0.333 111 Y C -1.208 174.774 175.900 0.136 0.000 0.968 111 Y CA -0.717 57.473 58.100 0.149 0.000 1.123 111 Y CB 1.284 39.789 38.460 0.074 0.000 1.165 111 Y HN 0.582 nan 8.280 nan 0.000 0.452 112 I N 6.344 126.814 120.570 -0.166 0.000 2.418 112 I HA 0.485 4.655 4.170 0.000 0.000 0.287 112 I C 0.600 176.581 176.117 -0.226 0.000 1.008 112 I CA -0.824 60.421 61.300 -0.092 0.000 1.104 112 I CB 1.712 39.680 38.000 -0.054 0.000 1.264 112 I HN 0.826 nan 8.210 nan 0.000 0.438 113 G N 3.730 112.509 108.800 -0.036 0.000 2.599 113 G HA2 0.200 4.160 3.960 0.000 0.000 0.264 113 G HA3 0.200 4.160 3.960 0.000 0.000 0.264 113 G C -0.420 174.519 174.900 0.064 0.000 1.200 113 G CA -0.476 44.661 45.100 0.062 0.000 0.896 113 G HN 0.540 nan 8.290 nan 0.000 0.536 114 D N -0.486 119.979 120.400 0.108 0.000 2.506 114 D HA 0.320 4.960 4.640 0.000 0.000 0.234 114 D C 1.458 177.800 176.300 0.070 0.000 1.143 114 D CA 1.712 55.762 54.000 0.082 0.000 0.871 114 D CB 0.761 41.623 40.800 0.103 0.000 1.190 114 D HN 0.910 nan 8.370 nan 0.000 0.459 115 G N 1.093 109.923 108.800 0.050 0.000 2.184 115 G HA2 -0.314 3.647 3.960 0.000 0.000 0.264 115 G HA3 -0.314 3.647 3.960 0.000 0.000 0.264 115 G C 0.541 175.486 174.900 0.075 0.000 0.975 115 G CA 0.279 45.412 45.100 0.055 0.000 0.642 115 G HN 0.669 nan 8.290 nan 0.000 0.536 116 C N 0.004 119.347 119.300 0.071 0.000 2.676 116 C HA 0.551 5.011 4.460 0.000 0.000 0.416 116 C C 0.605 175.672 174.990 0.129 0.000 1.299 116 C CA -0.131 58.946 59.018 0.099 0.000 2.048 116 C CB -0.177 27.604 27.740 0.067 0.000 2.713 116 C HN 0.456 nan 8.230 nan 0.000 0.624 117 F N 4.287 124.243 119.950 0.009 0.000 2.426 117 F HA 0.623 5.150 4.527 0.000 0.000 0.348 117 F C -0.507 175.302 175.800 0.015 0.000 1.124 117 F CA -0.722 57.277 58.000 -0.002 0.000 1.008 117 F CB 0.377 39.383 39.000 0.010 0.000 1.139 117 F HN 0.312 nan 8.300 nan 0.000 0.452 118 I N 6.354 126.669 120.570 -0.424 0.000 2.354 118 I HA 0.318 4.488 4.170 0.000 0.000 0.286 118 I C 0.808 176.592 176.117 -0.554 0.000 1.007 118 I CA -0.433 60.677 61.300 -0.317 0.000 1.167 118 I CB 0.469 38.367 38.000 -0.169 0.000 1.320 118 I HN 0.716 nan 8.210 nan 0.000 0.458 119 G N 5.711 114.315 108.800 -0.328 0.000 2.588 119 G HA2 0.358 4.318 3.960 0.000 0.000 0.278 119 G HA3 0.358 4.318 3.960 0.000 0.000 0.278 119 G C -0.187 174.743 174.900 0.049 0.000 1.307 119 G CA -0.655 44.319 45.100 -0.210 0.000 1.016 119 G HN 0.443 nan 8.290 nan 0.000 0.503 120 F N -0.154 119.863 119.950 0.112 0.000 2.602 120 F HA 0.152 4.679 4.527 0.000 0.000 0.385 120 F C 1.645 177.524 175.800 0.132 0.000 1.063 120 F CA 0.046 58.134 58.000 0.145 0.000 1.233 120 F CB 0.390 39.533 39.000 0.238 0.000 1.067 120 F HN 0.569 nan 8.300 nan 0.000 0.564 121 R N 1.221 121.858 120.500 0.228 0.000 3.776 121 R HA -0.183 4.157 4.340 0.000 0.000 0.312 121 R C -0.852 175.461 176.300 0.022 0.000 1.181 121 R CA 0.361 56.494 56.100 0.055 0.000 0.836 121 R CB -1.383 28.861 30.300 -0.092 0.000 1.324 121 R HN 0.596 nan 8.270 nan 0.000 0.501 122 S N -0.446 115.286 115.700 0.055 0.000 2.565 122 S HA 0.510 4.981 4.470 0.000 0.000 0.290 122 S C -0.091 174.520 174.600 0.019 0.000 1.150 122 S CA -0.403 57.820 58.200 0.038 0.000 1.058 122 S CB 2.134 65.357 63.200 0.039 0.000 1.032 122 S HN 0.204 nan 8.310 nan 0.000 0.510 123 T N 2.016 116.588 114.554 0.030 0.000 2.829 123 T HA 0.539 4.889 4.350 0.000 0.000 0.280 123 T C -0.884 173.861 174.700 0.074 0.000 0.999 123 T CA -0.494 61.633 62.100 0.046 0.000 0.983 123 T CB 1.255 70.150 68.868 0.045 0.000 0.968 123 T HN 0.321 nan 8.240 nan 0.000 0.446 124 V N 4.466 124.437 119.914 0.095 0.000 2.376 124 V HA 0.638 4.758 4.120 0.000 0.000 0.287 124 V C -1.139 175.094 176.094 0.232 0.000 1.015 124 V CA -0.819 61.555 62.300 0.123 0.000 0.834 124 V CB 0.934 32.803 31.823 0.077 0.000 1.001 124 V HN 0.823 nan 8.190 nan 0.000 0.428 125 F N 5.204 125.183 119.950 0.047 0.000 2.557 125 F HA 0.583 5.111 4.527 0.000 0.000 0.316 125 F C 0.205 176.035 175.800 0.051 0.000 1.141 125 F CA -1.214 56.825 58.000 0.064 0.000 0.922 125 F CB 1.503 40.514 39.000 0.017 0.000 1.194 125 F HN 0.611 nan 8.300 nan 0.000 0.443 126 N N 3.409 121.928 118.700 -0.302 0.000 2.714 126 N HA -0.103 4.638 4.740 0.000 0.000 0.253 126 N C -1.691 173.704 175.510 -0.191 0.000 1.024 126 N CA 1.155 53.959 53.050 -0.409 0.000 0.726 126 N CB -0.952 37.014 38.487 -0.869 0.000 0.908 126 N HN 1.118 nan 8.380 nan 0.000 0.542 127 A N 0.456 123.249 122.820 -0.046 0.000 2.609 127 A HA 0.787 5.107 4.320 0.000 0.000 0.291 127 A C -0.757 176.866 177.584 0.065 0.000 1.096 127 A CA -0.716 51.321 52.037 -0.001 0.000 0.684 127 A CB 1.502 20.511 19.000 0.014 0.000 1.282 127 A HN 0.374 nan 8.150 nan 0.000 0.412 128 R N 0.817 121.358 120.500 0.068 0.000 2.480 128 R HA 0.646 4.986 4.340 0.000 0.000 0.306 128 R C -1.952 174.425 176.300 0.129 0.000 0.958 128 R CA -0.340 55.837 56.100 0.129 0.000 0.861 128 R CB 1.679 32.007 30.300 0.046 0.000 1.171 128 R HN 0.516 nan 8.270 nan 0.000 0.445 129 V N 4.109 124.136 119.914 0.188 0.000 2.357 129 V HA 0.427 4.547 4.120 0.000 0.000 0.284 129 V C 0.839 177.052 176.094 0.198 0.000 1.018 129 V CA -0.727 61.661 62.300 0.148 0.000 0.841 129 V CB 1.379 33.267 31.823 0.108 0.000 0.991 129 V HN 0.963 nan 8.190 nan 0.000 0.437 130 G N 3.344 112.236 108.800 0.153 0.000 2.594 130 G HA2 0.463 4.423 3.960 0.000 0.000 0.243 130 G HA3 0.463 4.423 3.960 0.000 0.000 0.243 130 G C 0.465 175.460 174.900 0.157 0.000 1.229 130 G CA 0.123 45.320 45.100 0.162 0.000 0.843 130 G HN 1.177 nan 8.290 nan 0.000 0.578 131 A N -0.413 122.506 122.820 0.164 0.000 2.587 131 A HA 0.488 4.809 4.320 0.000 0.000 0.235 131 A C 1.725 179.373 177.584 0.108 0.000 1.044 131 A CA 1.339 53.456 52.037 0.134 0.000 0.754 131 A CB -0.451 18.625 19.000 0.127 0.000 0.968 131 A HN 2.672 nan 8.150 nan 0.000 0.509 132 G N 0.674 109.535 108.800 0.102 0.000 2.148 132 G HA2 -0.251 3.710 3.960 0.000 0.000 0.254 132 G HA3 -0.251 3.710 3.960 0.000 0.000 0.254 132 G C 0.407 175.377 174.900 0.116 0.000 0.981 132 G CA 0.190 45.351 45.100 0.101 0.000 0.670 132 G HN 1.145 nan 8.290 nan 0.000 0.528 133 C N -0.038 119.334 119.300 0.120 0.000 2.652 133 C HA 0.510 4.970 4.460 0.000 0.000 0.412 133 C C 1.089 176.181 174.990 0.169 0.000 1.294 133 C CA -0.253 58.844 59.018 0.131 0.000 2.127 133 C CB 1.049 28.855 27.740 0.109 0.000 2.691 133 C HN 0.420 nan 8.230 nan 0.000 0.615 134 V N 4.518 124.547 119.914 0.191 0.000 2.325 134 V HA 0.265 4.385 4.120 0.000 0.000 0.280 134 V C -0.135 176.034 176.094 0.124 0.000 1.016 134 V CA -0.245 62.206 62.300 0.252 0.000 0.818 134 V CB 1.156 33.149 31.823 0.284 0.000 1.019 134 V HN 0.706 nan 8.190 nan 0.000 0.434 135 V N 6.272 126.291 119.914 0.175 0.000 2.383 135 V HA 0.401 4.521 4.120 0.000 0.000 0.275 135 V C 0.565 176.732 176.094 0.121 0.000 1.036 135 V CA -0.363 61.964 62.300 0.044 0.000 0.889 135 V CB 1.370 33.215 31.823 0.038 0.000 0.985 135 V HN 0.687 nan 8.190 nan 0.000 0.459 136 M N 3.780 123.360 119.600 -0.032 0.000 2.267 136 M HA 0.498 4.978 4.480 0.000 0.000 0.207 136 M C -0.016 176.312 176.300 0.046 0.000 0.964 136 M CA -0.266 55.055 55.300 0.036 0.000 1.785 136 M CB -0.078 32.466 32.600 -0.093 0.000 1.088 136 M HN 0.369 nan 8.290 nan 0.000 0.869 137 M N 0.071 119.688 119.600 0.027 0.000 2.367 137 M HA 0.279 4.759 4.480 0.000 0.000 0.339 137 M C -0.020 176.410 176.300 0.217 0.000 1.177 137 M CA 0.057 55.426 55.300 0.115 0.000 1.068 137 M CB -0.175 32.459 32.600 0.056 0.000 1.602 137 M HN 0.517 nan 8.290 nan 0.000 0.457 138 H N -0.966 118.147 119.070 0.071 0.000 2.770 138 H HA -0.099 4.458 4.556 0.000 0.000 0.309 138 H C -0.903 174.445 175.328 0.034 0.000 1.206 138 H CA -0.289 55.793 56.048 0.057 0.000 1.147 138 H CB -1.341 28.456 29.762 0.057 0.000 1.422 138 H HN 0.376 nan 8.280 nan 0.000 0.420 139 V N 1.573 121.558 119.914 0.119 0.000 2.539 139 V HA 0.296 4.416 4.120 0.000 0.000 0.292 139 V C 0.273 176.397 176.094 0.051 0.000 1.045 139 V CA -0.680 61.659 62.300 0.066 0.000 0.945 139 V CB 1.928 33.772 31.823 0.035 0.000 0.993 139 V HN 0.178 nan 8.190 nan 0.000 0.464 140 L N 6.612 127.863 121.223 0.046 0.000 2.305 140 L HA 0.645 4.985 4.340 0.000 0.000 0.284 140 L C -0.678 176.221 176.870 0.049 0.000 1.013 140 L CA 0.180 55.049 54.840 0.049 0.000 0.819 140 L CB 1.074 43.161 42.059 0.048 0.000 1.227 140 L HN 0.526 nan 8.230 nan 0.000 0.417 141 I N 5.321 125.927 120.570 0.060 0.000 2.389 141 I HA 0.514 4.684 4.170 0.000 0.000 0.288 141 I C -0.628 175.531 176.117 0.069 0.000 0.999 141 I CA -0.356 60.976 61.300 0.054 0.000 1.129 141 I CB 1.638 39.667 38.000 0.048 0.000 1.288 141 I HN 0.643 nan 8.210 nan 0.000 0.444 142 Q N 5.766 125.589 119.800 0.038 0.000 2.320 142 Q HA 0.216 4.556 4.340 0.000 0.000 0.272 142 Q C -1.336 174.627 176.000 -0.061 0.000 1.023 142 Q CA -0.484 55.318 55.803 -0.003 0.000 0.855 142 Q CB 1.864 30.642 28.738 0.067 0.000 1.367 142 Q HN 0.683 nan 8.270 nan 0.000 0.406 143 D N 0.259 120.575 120.400 -0.140 0.000 2.981 143 D HA -0.156 4.484 4.640 0.000 0.000 0.223 143 D C -0.367 175.892 176.300 -0.068 0.000 1.151 143 D CA 1.421 55.345 54.000 -0.127 0.000 0.827 143 D CB -1.804 38.931 40.800 -0.110 0.000 1.101 143 D HN 0.455 nan 8.370 nan 0.000 0.426 144 V N -3.569 116.317 119.914 -0.047 0.000 3.160 144 V HA 0.737 4.857 4.120 0.000 0.000 0.310 144 V C -0.328 175.760 176.094 -0.011 0.000 1.181 144 V CA -1.031 61.255 62.300 -0.023 0.000 1.047 144 V CB 2.855 34.674 31.823 -0.007 0.000 1.068 144 V HN 0.019 nan 8.190 nan 0.000 0.441 145 E N 1.461 121.658 120.200 -0.005 0.000 2.165 145 E HA 0.520 4.870 4.350 0.000 0.000 0.266 145 E C -1.295 175.315 176.600 0.017 0.000 0.889 145 E CA -0.832 55.572 56.400 0.005 0.000 0.756 145 E CB 1.529 31.223 29.700 -0.011 0.000 1.131 145 E HN 0.697 nan 8.360 nan 0.000 0.411 146 I N 6.099 126.689 120.570 0.035 0.000 2.325 146 I HA 0.280 4.450 4.170 0.000 0.000 0.291 146 I C -2.114 174.032 176.117 0.048 0.000 1.019 146 I CA -2.608 58.718 61.300 0.042 0.000 1.302 146 I CB 0.439 38.471 38.000 0.053 0.000 1.401 146 I HN 0.394 nan 8.210 nan 0.000 0.485 147 P HA 0.203 nan 4.420 nan 0.000 0.270 147 P C -2.490 174.845 177.300 0.058 0.000 1.223 147 P CA -1.105 62.019 63.100 0.041 0.000 0.785 147 P CB -0.337 31.382 31.700 0.032 0.000 0.923 148 P HA 0.036 nan 4.420 nan 0.000 0.266 148 P C 0.778 178.122 177.300 0.073 0.000 1.193 148 P CA 1.164 64.308 63.100 0.074 0.000 0.770 148 P CB -0.022 31.718 31.700 0.067 0.000 0.836 149 G N 0.423 109.274 108.800 0.085 0.000 2.221 149 G HA2 -0.219 3.741 3.960 0.000 0.000 0.265 149 G HA3 -0.219 3.741 3.960 0.000 0.000 0.265 149 G C -0.025 174.935 174.900 0.099 0.000 1.041 149 G CA -0.075 45.078 45.100 0.088 0.000 0.807 149 G HN 0.454 nan 8.290 nan 0.000 0.502 150 K N -0.808 119.656 120.400 0.107 0.000 2.118 150 K HA 0.561 4.881 4.320 0.000 0.000 0.254 150 K C -0.582 176.121 176.600 0.171 0.000 0.961 150 K CA -1.050 55.310 56.287 0.123 0.000 0.876 150 K CB 1.667 34.221 32.500 0.091 0.000 1.077 150 K HN 0.251 nan 8.250 nan 0.000 0.440 151 Y N 0.756 121.085 120.300 0.049 0.000 2.341 151 Y HA 0.346 4.896 4.550 0.000 0.000 0.337 151 Y C -0.801 175.128 175.900 0.049 0.000 1.014 151 Y CA -0.772 57.359 58.100 0.051 0.000 1.111 151 Y CB 1.195 39.675 38.460 0.033 0.000 1.194 151 Y HN 0.176 nan 8.280 nan 0.000 0.462 152 V N 8.917 128.554 119.914 -0.463 0.000 2.334 152 V HA 0.369 4.489 4.120 0.000 0.000 0.281 152 V C -2.250 173.511 176.094 -0.554 0.000 1.016 152 V CA -2.149 59.947 62.300 -0.340 0.000 0.832 152 V CB 1.001 32.737 31.823 -0.145 0.000 0.999 152 V HN 0.735 nan 8.190 nan 0.000 0.439 153 P HA 0.133 nan 4.420 nan 0.000 0.269 153 P C 0.077 177.319 177.300 -0.097 0.000 1.217 153 P CA 0.104 63.113 63.100 -0.152 0.000 0.783 153 P CB 0.434 32.164 31.700 0.049 0.000 0.898 154 S N 0.689 116.359 115.700 -0.050 0.000 2.562 154 S HA 0.365 4.835 4.470 0.000 0.000 0.281 154 S C 1.494 176.097 174.600 0.004 0.000 1.333 154 S CA 1.001 59.188 58.200 -0.022 0.000 1.052 154 S CB -0.332 62.848 63.200 -0.034 0.000 0.884 154 S HN 0.904 nan 8.310 nan 0.000 0.506 155 G N 2.144 110.969 108.800 0.041 0.000 2.199 155 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 155 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 155 G C 0.133 175.061 174.900 0.048 0.000 0.982 155 G CA -0.123 45.013 45.100 0.059 0.000 0.632 155 G HN 0.575 nan 8.290 nan 0.000 0.529 156 M N 1.016 120.633 119.600 0.029 0.000 2.228 156 M HA 0.386 4.866 4.480 0.000 0.000 0.351 156 M C 0.194 176.513 176.300 0.031 0.000 1.233 156 M CA 0.326 55.640 55.300 0.024 0.000 1.129 156 M CB 1.321 33.926 32.600 0.009 0.000 1.604 156 M HN -0.060 nan 8.290 nan 0.000 0.457 157 V N 6.425 126.357 119.914 0.030 0.000 2.275 157 V HA 0.343 4.464 4.120 0.000 0.000 0.272 157 V C -0.038 176.073 176.094 0.027 0.000 1.028 157 V CA -0.352 61.967 62.300 0.032 0.000 0.810 157 V CB 0.502 32.345 31.823 0.032 0.000 1.043 157 V HN 0.654 nan 8.190 nan 0.000 0.453 158 I N 5.110 125.696 120.570 0.027 0.000 2.291 158 I HA 0.290 4.460 4.170 0.000 0.000 0.290 158 I C 1.125 177.254 176.117 0.021 0.000 1.050 158 I CA 0.049 61.362 61.300 0.022 0.000 1.245 158 I CB 1.476 39.488 38.000 0.020 0.000 1.405 158 I HN 0.700 nan 8.210 nan 0.000 0.478 159 T N -0.487 114.077 114.554 0.016 0.000 3.058 159 T HA 0.127 4.477 4.350 0.000 0.000 0.278 159 T C 0.515 175.215 174.700 0.000 0.000 0.974 159 T CA -0.132 61.974 62.100 0.010 0.000 0.893 159 T CB 0.211 69.089 68.868 0.016 0.000 1.138 159 T HN 0.562 nan 8.240 nan 0.000 0.529 160 T N -1.010 113.545 114.554 0.002 0.000 2.893 160 T HA 0.531 4.881 4.350 0.000 0.000 0.291 160 T C 0.639 175.338 174.700 -0.001 0.000 1.028 160 T CA -0.638 61.461 62.100 -0.002 0.000 0.995 160 T CB 2.505 71.374 68.868 0.001 0.000 1.051 160 T HN -0.135 nan 8.240 nan 0.000 0.470 161 Q N 0.737 120.534 119.800 -0.004 0.000 2.119 161 Q HA -0.077 4.264 4.340 0.000 0.000 0.201 161 Q C 2.122 178.123 176.000 0.002 0.000 0.972 161 Q CA 1.780 57.581 55.803 -0.003 0.000 0.847 161 Q CB -0.576 28.158 28.738 -0.008 0.000 0.903 161 Q HN 0.814 nan 8.270 nan 0.000 0.433 162 Q N -0.054 119.748 119.800 0.002 0.000 2.133 162 Q HA -0.242 4.098 4.340 0.000 0.000 0.208 162 Q C 2.064 178.069 176.000 0.009 0.000 0.991 162 Q CA 2.295 58.101 55.803 0.005 0.000 0.867 162 Q CB -0.164 28.577 28.738 0.005 0.000 0.911 162 Q HN 0.543 nan 8.270 nan 0.000 0.417 163 Q N -0.815 118.991 119.800 0.010 0.000 2.083 163 Q HA -0.015 4.326 4.340 0.000 0.000 0.198 163 Q C 2.133 178.143 176.000 0.017 0.000 0.969 163 Q CA 1.112 56.924 55.803 0.014 0.000 0.838 163 Q CB -0.214 28.533 28.738 0.014 0.000 0.900 163 Q HN 0.446 nan 8.270 nan 0.000 0.436 164 A N 1.405 124.234 122.820 0.015 0.000 2.019 164 A HA -0.188 4.132 4.320 0.000 0.000 0.219 164 A C 1.326 178.923 177.584 0.020 0.000 1.164 164 A CA 1.593 53.641 52.037 0.018 0.000 0.644 164 A CB -0.233 18.776 19.000 0.014 0.000 0.805 164 A HN 0.207 nan 8.150 nan 0.000 0.449 165 D N -0.798 119.612 120.400 0.016 0.000 2.355 165 D HA 0.010 4.650 4.640 0.000 0.000 0.218 165 D C 0.706 177.019 176.300 0.020 0.000 1.004 165 D CA 0.451 54.460 54.000 0.016 0.000 0.880 165 D CB 0.077 40.883 40.800 0.010 0.000 0.911 165 D HN 0.165 nan 8.370 nan 0.000 0.528 166 R N 0.548 121.062 120.500 0.023 0.000 2.865 166 R HA 0.322 4.662 4.340 0.000 0.000 0.370 166 R C -0.193 176.129 176.300 0.037 0.000 1.168 166 R CA -0.257 55.859 56.100 0.027 0.000 1.058 166 R CB 0.303 30.616 30.300 0.022 0.000 1.419 166 R HN 0.128 nan 8.270 nan 0.000 0.580 167 L N 2.095 123.344 121.223 0.044 0.000 2.360 167 L HA 0.513 4.854 4.340 0.000 0.000 0.271 167 L C -1.778 175.137 176.870 0.075 0.000 1.057 167 L CA -1.965 52.913 54.840 0.064 0.000 0.803 167 L CB 1.207 43.306 42.059 0.065 0.000 1.207 167 L HN -0.078 nan 8.230 nan 0.000 0.445 168 P HA 0.155 nan 4.420 nan 0.000 0.276 168 P C -1.269 176.094 177.300 0.105 0.000 1.244 168 P CA -0.624 62.530 63.100 0.090 0.000 0.801 168 P CB 0.608 32.363 31.700 0.092 0.000 1.006 169 N N -0.028 118.711 118.700 0.065 0.000 2.525 169 N HA 0.143 4.883 4.740 0.000 0.000 0.271 169 N C 0.089 175.634 175.510 0.059 0.000 1.194 169 N CA -0.325 52.764 53.050 0.065 0.000 0.964 169 N CB 0.420 38.931 38.487 0.039 0.000 1.126 169 N HN 0.259 nan 8.380 nan 0.000 0.452 170 V N -0.793 119.172 119.914 0.086 0.000 2.872 170 V HA 0.126 4.246 4.120 0.000 0.000 0.307 170 V C 0.624 176.719 176.094 0.001 0.000 1.072 170 V CA -0.180 62.163 62.300 0.071 0.000 1.148 170 V CB 0.414 32.306 31.823 0.116 0.000 0.954 170 V HN 0.443 nan 8.190 nan 0.000 0.490 171 E N 2.140 122.310 120.200 -0.051 0.000 2.250 171 E HA 0.268 4.618 4.350 0.000 0.000 0.265 171 E C 0.879 177.472 176.600 -0.011 0.000 1.033 171 E CA -0.704 55.662 56.400 -0.056 0.000 0.888 171 E CB 1.205 30.836 29.700 -0.116 0.000 1.151 171 E HN 0.830 nan 8.360 nan 0.000 0.412 172 E N 0.960 121.156 120.200 -0.008 0.000 2.085 172 E HA -0.187 4.163 4.350 0.000 0.000 0.194 172 E C 1.701 178.325 176.600 0.040 0.000 0.994 172 E CA 1.713 58.124 56.400 0.017 0.000 0.801 172 E CB 0.124 29.823 29.700 -0.000 0.000 0.743 172 E HN 0.505 nan 8.360 nan 0.000 0.453 173 S N 0.889 116.593 115.700 0.006 0.000 2.399 173 S HA -0.168 4.302 4.470 0.000 0.000 0.231 173 S C 1.514 176.167 174.600 0.088 0.000 1.022 173 S CA 1.376 59.590 58.200 0.024 0.000 0.983 173 S CB -0.220 62.954 63.200 -0.045 0.000 0.803 173 S HN 0.167 nan 8.310 nan 0.000 0.480 174 D N 1.869 122.302 120.400 0.055 0.000 2.117 174 D HA 0.026 4.666 4.640 0.000 0.000 0.198 174 D C 2.104 178.498 176.300 0.156 0.000 0.982 174 D CA 0.970 55.041 54.000 0.118 0.000 0.828 174 D CB -0.267 40.593 40.800 0.101 0.000 0.967 174 D HN 0.390 nan 8.370 nan 0.000 0.464 175 I N 0.668 121.310 120.570 0.119 0.000 2.179 175 I HA -0.257 3.913 4.170 0.000 0.000 0.242 175 I C 2.478 178.659 176.117 0.107 0.000 1.088 175 I CA 1.167 62.528 61.300 0.101 0.000 1.357 175 I CB -0.880 37.172 38.000 0.087 0.000 1.051 175 I HN 0.099 nan 8.210 nan 0.000 0.409 176 H N 0.944 120.050 119.070 0.060 0.000 2.387 176 H HA -0.253 4.304 4.556 0.000 0.000 0.299 176 H C 2.090 177.478 175.328 0.100 0.000 1.090 176 H CA 1.821 57.908 56.048 0.066 0.000 1.332 176 H CB -0.280 29.512 29.762 0.050 0.000 1.386 176 H HN 0.229 nan 8.280 nan 0.000 0.516 177 F N 1.037 120.980 119.950 -0.011 0.000 2.095 177 F HA -0.141 4.386 4.527 0.000 0.000 0.298 177 F C 2.424 178.158 175.800 -0.110 0.000 1.104 177 F CA 1.693 59.637 58.000 -0.094 0.000 1.232 177 F CB -1.098 37.819 39.000 -0.139 0.000 0.987 177 F HN 0.255 nan 8.300 nan 0.000 0.475 178 A N 0.382 122.986 122.820 -0.359 0.000 1.898 178 A HA -0.217 4.103 4.320 0.000 0.000 0.216 178 A C 2.305 179.773 177.584 -0.194 0.000 1.181 178 A CA 1.572 53.394 52.037 -0.358 0.000 0.620 178 A CB -1.067 17.881 19.000 -0.088 0.000 0.819 178 A HN 0.581 nan 8.150 nan 0.000 0.442 179 Q N -0.400 119.317 119.800 -0.137 0.000 2.124 179 Q HA -0.257 4.083 4.340 0.000 0.000 0.202 179 Q C 1.973 177.893 176.000 -0.134 0.000 0.977 179 Q CA 2.091 57.829 55.803 -0.109 0.000 0.850 179 Q CB -0.579 28.107 28.738 -0.087 0.000 0.901 179 Q HN 0.875 nan 8.270 nan 0.000 0.429 180 H N -0.121 118.773 119.070 -0.292 0.000 2.357 180 H HA -0.064 4.492 4.556 0.000 0.000 0.301 180 H C 2.020 177.256 175.328 -0.154 0.000 1.082 180 H CA 1.660 57.566 56.048 -0.237 0.000 1.342 180 H CB 0.318 29.920 29.762 -0.267 0.000 1.389 180 H HN 0.138 nan 8.280 nan 0.000 0.511 181 V N 0.628 120.451 119.914 -0.152 0.000 2.343 181 V HA -0.213 3.908 4.120 0.000 0.000 0.247 181 V C 2.942 178.979 176.094 -0.094 0.000 1.051 181 V CA 1.322 63.559 62.300 -0.106 0.000 1.036 181 V CB -0.600 31.175 31.823 -0.080 0.000 0.654 181 V HN 0.227 nan 8.190 nan 0.000 0.451 182 V N 1.027 120.885 119.914 -0.093 0.000 2.343 182 V HA -0.186 3.934 4.120 0.000 0.000 0.247 182 V C 2.601 178.639 176.094 -0.093 0.000 1.051 182 V CA 2.264 64.525 62.300 -0.066 0.000 1.036 182 V CB -1.302 30.490 31.823 -0.051 0.000 0.654 182 V HN 0.614 nan 8.190 nan 0.000 0.451 183 G N -0.314 108.396 108.800 -0.150 0.000 2.403 183 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 183 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 183 G C 1.508 176.292 174.900 -0.193 0.000 1.154 183 G CA 0.528 45.526 45.100 -0.170 0.000 0.784 183 G HN 0.344 nan 8.290 nan 0.000 0.538 184 I N 1.733 122.146 120.570 -0.262 0.000 2.163 184 I HA -0.163 4.008 4.170 0.000 0.000 0.243 184 I C 2.244 178.302 176.117 -0.098 0.000 1.085 184 I CA 1.176 62.356 61.300 -0.200 0.000 1.347 184 I CB -0.778 37.112 38.000 -0.183 0.000 1.044 184 I HN 0.200 nan 8.210 nan 0.000 0.408 185 N N 0.409 119.077 118.700 -0.052 0.000 2.354 185 N HA -0.129 4.611 4.740 0.000 0.000 0.179 185 N C 1.639 177.113 175.510 -0.059 0.000 1.021 185 N CA 0.686 53.738 53.050 0.004 0.000 0.887 185 N CB 0.081 38.642 38.487 0.124 0.000 0.974 185 N HN 0.495 nan 8.380 nan 0.000 0.437 186 E N 0.942 121.105 120.200 -0.061 0.000 2.110 186 E HA -0.084 4.266 4.350 0.000 0.000 0.193 186 E C 1.851 178.391 176.600 -0.100 0.000 0.988 186 E CA 0.900 57.259 56.400 -0.069 0.000 0.804 186 E CB 0.038 29.677 29.700 -0.102 0.000 0.745 186 E HN 0.309 nan 8.360 nan 0.000 0.458 187 A N 0.822 123.571 122.820 -0.119 0.000 1.930 187 A HA -0.057 4.263 4.320 0.000 0.000 0.215 187 A C 2.123 179.608 177.584 -0.166 0.000 1.176 187 A CA 0.549 52.510 52.037 -0.127 0.000 0.632 187 A CB -0.385 18.546 19.000 -0.116 0.000 0.819 187 A HN 0.101 nan 8.150 nan 0.000 0.445 188 L N -0.331 120.780 121.223 -0.187 0.000 2.012 188 L HA -0.207 4.133 4.340 0.000 0.000 0.210 188 L C 2.656 179.341 176.870 -0.309 0.000 1.073 188 L CA 1.700 56.384 54.840 -0.259 0.000 0.748 188 L CB -0.691 41.258 42.059 -0.184 0.000 0.891 188 L HN 0.644 nan 8.230 nan 0.000 0.431 189 L N -2.379 118.654 121.223 -0.316 0.000 2.093 189 L HA -0.106 4.234 4.340 0.000 0.000 0.208 189 L C 2.558 179.358 176.870 -0.116 0.000 1.085 189 L CA 2.009 56.742 54.840 -0.180 0.000 0.755 189 L CB -1.072 40.975 42.059 -0.021 0.000 0.904 189 L HN 0.077 nan 8.230 nan 0.000 0.435 190 S N 0.367 116.006 115.700 -0.101 0.000 2.368 190 S HA -0.080 4.390 4.470 0.000 0.000 0.225 190 S C 2.092 176.608 174.600 -0.141 0.000 1.030 190 S CA 1.262 59.415 58.200 -0.078 0.000 0.999 190 S CB -1.181 61.981 63.200 -0.063 0.000 0.844 190 S HN 0.695 nan 8.310 nan 0.000 0.459 191 G N -0.343 108.325 108.800 -0.221 0.000 2.476 191 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 191 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 191 G C 1.176 175.857 174.900 -0.366 0.000 1.164 191 G CA 1.135 46.053 45.100 -0.303 0.000 0.768 191 G HN 0.604 nan 8.290 nan 0.000 0.560 192 Y N 0.708 120.783 120.300 -0.373 0.000 2.242 192 Y HA -0.043 4.507 4.550 0.000 0.000 0.291 192 Y C 3.156 178.751 175.900 -0.509 0.000 1.137 192 Y CA 1.366 59.100 58.100 -0.610 0.000 1.181 192 Y CB -0.367 37.314 38.460 -1.298 0.000 0.989 192 Y HN 0.269 nan 8.280 nan 0.000 0.527 193 Q N -1.558 118.109 119.800 -0.223 0.000 2.119 193 Q HA -0.207 4.133 4.340 0.000 0.000 0.201 193 Q C 2.539 178.526 176.000 -0.021 0.000 0.972 193 Q CA 1.513 57.297 55.803 -0.032 0.000 0.847 193 Q CB -0.519 28.234 28.738 0.026 0.000 0.903 193 Q HN 0.565 nan 8.270 nan 0.000 0.433 194 c N 0.342 118.906 118.600 -0.060 0.000 2.453 194 c HA -0.043 4.527 4.570 0.000 0.000 0.277 194 c C 2.843 176.912 174.090 -0.035 0.000 1.262 194 c CA 0.989 57.290 56.329 -0.047 0.000 1.718 194 c CB -1.016 41.453 42.510 -0.069 0.000 2.031 194 c HN 0.601 nan 8.230 nan 0.000 0.480 195 A N -0.041 122.749 122.820 -0.051 0.000 2.032 195 A HA -0.216 4.104 4.320 0.000 0.000 0.221 195 A C 1.966 179.564 177.584 0.022 0.000 1.165 195 A CA 2.021 54.049 52.037 -0.014 0.000 0.645 195 A CB -0.642 18.359 19.000 0.001 0.000 0.807 195 A HN 0.842 nan 8.150 nan 0.000 0.453 196 E N -0.696 119.526 120.200 0.037 0.000 2.479 196 E HA 0.007 4.357 4.350 0.000 0.000 0.193 196 E C -0.054 176.570 176.600 0.039 0.000 1.049 196 E CA -0.296 56.140 56.400 0.060 0.000 0.870 196 E CB 0.092 29.860 29.700 0.112 0.000 0.944 196 E HN 0.457 nan 8.360 nan 0.000 0.492 197 N N 1.550 120.263 118.700 0.022 0.000 2.469 197 N HA 0.045 4.785 4.740 0.000 0.000 0.253 197 N C 0.541 176.056 175.510 0.008 0.000 0.970 197 N CA -0.131 52.927 53.050 0.015 0.000 0.940 197 N CB 1.205 39.698 38.487 0.010 0.000 1.128 197 N HN -0.012 nan 8.380 nan 0.000 0.503 198 I N 4.647 125.223 120.570 0.009 0.000 2.194 198 I HA -0.206 3.964 4.170 0.000 0.000 0.246 198 I C 1.832 177.950 176.117 0.002 0.000 1.093 198 I CA 1.704 63.008 61.300 0.006 0.000 1.355 198 I CB -0.083 37.921 38.000 0.007 0.000 1.046 198 I HN 0.669 nan 8.210 nan 0.000 0.413 199 A N -1.411 121.410 122.820 0.002 0.000 2.119 199 A HA -0.139 4.181 4.320 0.000 0.000 0.216 199 A C 2.417 179.999 177.584 -0.004 0.000 1.152 199 A CA 1.189 53.226 52.037 -0.001 0.000 0.708 199 A CB -1.258 17.743 19.000 0.001 0.000 0.805 199 A HN 0.637 nan 8.150 nan 0.000 0.460 200 c N -1.466 117.132 118.600 -0.005 0.000 2.564 200 c HA 0.140 4.710 4.570 0.000 0.000 0.281 200 c C 2.321 176.402 174.090 -0.015 0.000 1.314 200 c CA 1.032 57.354 56.329 -0.011 0.000 1.706 200 c CB -0.843 41.659 42.510 -0.013 0.000 2.109 200 c HN 0.587 nan 8.230 nan 0.000 0.502 201 I N 1.613 122.175 120.570 -0.013 0.000 2.333 201 I HA 0.105 4.276 4.170 0.000 0.000 0.246 201 I C 2.524 178.633 176.117 -0.012 0.000 1.106 201 I CA 1.730 63.020 61.300 -0.016 0.000 1.411 201 I CB -0.606 37.387 38.000 -0.012 0.000 1.082 201 I HN 0.332 nan 8.210 nan 0.000 0.420 202 A N 1.349 124.165 122.820 -0.007 0.000 1.892 202 A HA -0.143 4.177 4.320 0.000 0.000 0.218 202 A C 0.083 177.662 177.584 -0.007 0.000 1.188 202 A CA 2.255 54.289 52.037 -0.005 0.000 0.631 202 A CB -2.313 16.686 19.000 -0.003 0.000 0.822 202 A HN 0.387 nan 8.150 nan 0.000 0.447 203 P HA -0.101 nan 4.420 nan 0.000 0.218 203 P C 1.309 178.602 177.300 -0.012 0.000 1.149 203 P CA 0.879 63.973 63.100 -0.009 0.000 0.817 203 P CB -0.163 31.532 31.700 -0.009 0.000 0.785 204 I N -0.850 119.711 120.570 -0.015 0.000 2.315 204 I HA -0.191 3.979 4.170 0.000 0.000 0.248 204 I C 2.691 178.799 176.117 -0.016 0.000 1.117 204 I CA 1.183 62.471 61.300 -0.019 0.000 1.404 204 I CB -0.442 37.542 38.000 -0.027 0.000 1.071 204 I HN -0.125 nan 8.210 nan 0.000 0.419 205 R N 1.137 121.629 120.500 -0.013 0.000 2.115 205 R HA -0.144 4.196 4.340 0.000 0.000 0.230 205 R C 2.039 178.334 176.300 -0.008 0.000 1.111 205 R CA 1.340 57.434 56.100 -0.010 0.000 0.976 205 R CB -0.053 30.243 30.300 -0.007 0.000 0.870 205 R HN 0.381 nan 8.270 nan 0.000 0.445 206 N N 1.070 119.766 118.700 -0.007 0.000 2.084 206 N HA -0.178 4.562 4.740 0.000 0.000 0.190 206 N C 0.773 176.279 175.510 -0.007 0.000 1.030 206 N CA 0.880 53.927 53.050 -0.006 0.000 0.849 206 N CB -0.407 38.077 38.487 -0.006 0.000 1.012 206 N HN 0.408 nan 8.380 nan 0.000 0.423 207 E N 0.000 120.195 120.200 -0.008 0.000 2.725 207 E HA 0.000 4.350 4.350 0.000 0.000 0.291 207 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 207 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440