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 2y3v_1_B DATA FIRST_RESID -2 DATA SEQUENCE GPHMTELLFN KRLQVLVKSK DTDERRSVIR VSIELQLPSS PVHRKDLVVR DATA SEQUENCE LTDDTDLYFL YNLIISEEDF QSLKVQQGLL IDFTSFPQKF IDLLEQCICE DATA SEQUENCE QDKENPRFLL QLSSSSSAFD HSPSNLNIVE TNAFKHLTHL SLKLLPGSDT DATA SEQUENCE DIKKYLASC 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.928 174.900 0.047 0.000 0.946 -2 G CA 0.000 45.117 45.100 0.029 0.000 0.502 -1 P HA 0.305 nan 4.420 nan 0.000 0.271 -1 P C -1.019 176.342 177.300 0.102 0.000 1.216 -1 P CA -0.084 63.053 63.100 0.063 0.000 0.776 -1 P CB 0.839 32.560 31.700 0.036 0.000 0.881 0 H N 3.346 122.428 119.070 0.019 0.000 3.015 0 H HA 0.329 4.885 4.556 0.001 0.000 0.268 0 H C -0.439 174.905 175.328 0.027 0.000 1.113 0 H CA 0.174 56.237 56.048 0.026 0.000 1.479 0 H CB -0.153 29.626 29.762 0.028 0.000 1.493 0 H HN 0.277 nan 8.280 nan 0.000 0.486 1 M N 4.241 123.694 119.600 -0.245 0.000 2.464 1 M HA 0.331 4.812 4.480 0.002 0.000 0.308 1 M C -0.481 175.666 176.300 -0.256 0.000 1.127 1 M CA -0.862 54.298 55.300 -0.233 0.000 0.913 1 M CB 2.480 35.029 32.600 -0.084 0.000 1.689 1 M HN 0.703 nan 8.290 nan 0.000 0.445 2 T N -0.963 113.468 114.554 -0.206 0.000 2.896 2 T HA 0.763 5.114 4.350 0.002 0.000 0.297 2 T C -1.219 173.449 174.700 -0.054 0.000 1.108 2 T CA -0.933 61.096 62.100 -0.119 0.000 1.004 2 T CB 2.404 71.201 68.868 -0.118 0.000 1.159 2 T HN 0.787 nan 8.240 nan 0.000 0.499 3 E N 1.333 121.521 120.200 -0.019 0.000 2.292 3 E HA 0.607 4.958 4.350 0.002 0.000 0.272 3 E C -1.479 175.126 176.600 0.008 0.000 0.881 3 E CA -1.247 55.148 56.400 -0.009 0.000 0.754 3 E CB 1.911 31.605 29.700 -0.010 0.000 1.201 3 E HN 0.501 nan 8.360 nan 0.000 0.425 4 L N 4.002 125.230 121.223 0.008 0.000 2.290 4 L HA 0.252 4.594 4.340 0.002 0.000 0.284 4 L C -0.243 176.638 176.870 0.018 0.000 1.078 4 L CA 0.000 54.853 54.840 0.020 0.000 0.815 4 L CB 0.714 42.780 42.059 0.012 0.000 1.162 4 L HN 0.883 nan 8.230 nan 0.000 0.435 5 L N 4.861 126.108 121.223 0.041 0.000 2.425 5 L HA 0.319 4.660 4.340 0.002 0.000 0.215 5 L C -0.326 176.612 176.870 0.113 0.000 1.065 5 L CA 0.079 54.948 54.840 0.048 0.000 0.842 5 L CB 0.203 42.280 42.059 0.029 0.000 1.033 5 L HN 0.529 nan 8.230 nan 0.000 0.474 6 F N 0.262 120.167 119.950 -0.076 0.000 2.635 6 F HA 0.418 4.946 4.527 0.002 0.000 0.314 6 F C -1.244 174.515 175.800 -0.070 0.000 1.119 6 F CA -0.905 57.037 58.000 -0.097 0.000 1.000 6 F CB 1.447 40.349 39.000 -0.163 0.000 1.278 6 F HN -0.219 nan 8.300 nan 0.000 0.446 7 N N 4.627 122.987 118.700 -0.566 0.000 2.732 7 N HA 0.329 5.070 4.740 0.002 0.000 0.247 7 N C -2.142 173.085 175.510 -0.472 0.000 1.305 7 N CA -0.423 52.431 53.050 -0.326 0.000 0.762 7 N CB 0.791 39.191 38.487 -0.145 0.000 1.361 7 N HN 0.613 nan 8.380 nan 0.000 0.545 8 K N 1.302 121.407 120.400 -0.491 0.000 2.477 8 K HA 0.537 4.858 4.320 0.002 0.000 0.255 8 K C -0.886 175.674 176.600 -0.066 0.000 0.952 8 K CA -0.977 55.114 56.287 -0.326 0.000 0.826 8 K CB 1.921 34.130 32.500 -0.484 0.000 1.331 8 K HN 0.088 nan 8.250 nan 0.000 0.437 9 R N 1.375 121.848 120.500 -0.044 0.000 2.265 9 R HA 0.420 4.762 4.340 0.002 0.000 0.314 9 R C -0.805 175.507 176.300 0.020 0.000 1.053 9 R CA -0.308 55.794 56.100 0.004 0.000 0.931 9 R CB 0.162 30.457 30.300 -0.008 0.000 1.024 9 R HN 0.314 nan 8.270 nan 0.000 0.457 10 L N 1.612 122.860 121.223 0.042 0.000 2.333 10 L HA 0.396 4.737 4.340 0.002 0.000 0.263 10 L C -0.246 176.638 176.870 0.024 0.000 1.014 10 L CA -0.860 54.005 54.840 0.042 0.000 0.820 10 L CB 1.711 43.809 42.059 0.066 0.000 1.352 10 L HN 0.366 nan 8.230 nan 0.000 0.421 11 Q N 1.485 121.296 119.800 0.018 0.000 2.297 11 Q HA 0.437 4.778 4.340 0.002 0.000 0.267 11 Q C -1.045 174.964 176.000 0.014 0.000 1.006 11 Q CA -0.059 55.750 55.803 0.010 0.000 0.896 11 Q CB 1.496 30.239 28.738 0.009 0.000 1.186 11 Q HN 0.380 nan 8.270 nan 0.000 0.392 12 V N 3.966 123.884 119.914 0.006 0.000 2.638 12 V HA 0.320 4.441 4.120 0.002 0.000 0.306 12 V C -0.097 175.999 176.094 0.003 0.000 1.052 12 V CA -0.747 61.559 62.300 0.011 0.000 0.885 12 V CB 1.920 33.753 31.823 0.016 0.000 0.999 12 V HN 0.627 nan 8.190 nan 0.000 0.424 13 L N 5.043 126.271 121.223 0.009 0.000 2.363 13 L HA 0.370 4.711 4.340 0.002 0.000 0.286 13 L C -0.290 176.586 176.870 0.010 0.000 1.106 13 L CA -0.204 54.641 54.840 0.009 0.000 0.859 13 L CB 0.763 42.829 42.059 0.012 0.000 1.223 13 L HN 0.413 nan 8.230 nan 0.000 0.446 14 V N 4.146 124.065 119.914 0.008 0.000 2.509 14 V HA 0.453 4.575 4.120 0.002 0.000 0.284 14 V C 0.112 176.222 176.094 0.026 0.000 1.047 14 V CA -0.548 61.762 62.300 0.017 0.000 0.952 14 V CB 1.616 33.450 31.823 0.018 0.000 0.988 14 V HN 0.648 nan 8.190 nan 0.000 0.469 15 K N 2.317 122.736 120.400 0.031 0.000 2.546 15 K HA 0.634 4.956 4.320 0.002 0.000 0.264 15 K C -1.167 175.461 176.600 0.046 0.000 0.937 15 K CA -0.397 55.913 56.287 0.037 0.000 0.833 15 K CB 2.357 34.875 32.500 0.029 0.000 1.378 15 K HN 0.727 nan 8.250 nan 0.000 0.432 16 S N 1.476 117.210 115.700 0.056 0.000 2.638 16 S HA 0.259 4.731 4.470 0.002 0.000 0.302 16 S C 0.541 175.171 174.600 0.050 0.000 1.096 16 S CA -0.870 57.367 58.200 0.062 0.000 0.953 16 S CB 1.781 65.032 63.200 0.086 0.000 1.107 16 S HN 0.731 nan 8.310 nan 0.000 0.503 17 K N 0.668 121.098 120.400 0.049 0.000 2.147 17 K HA -0.177 4.144 4.320 0.002 0.000 0.205 17 K C 1.106 177.729 176.600 0.038 0.000 1.049 17 K CA 1.725 58.035 56.287 0.038 0.000 0.936 17 K CB -0.065 32.457 32.500 0.036 0.000 0.722 17 K HN 0.580 nan 8.250 nan 0.000 0.446 18 D N 0.261 120.691 120.400 0.049 0.000 2.201 18 D HA -0.068 4.573 4.640 0.002 0.000 0.209 18 D C 0.698 177.026 176.300 0.046 0.000 0.961 18 D CA 1.043 55.072 54.000 0.047 0.000 0.861 18 D CB -0.089 40.746 40.800 0.059 0.000 0.997 18 D HN 0.319 nan 8.370 nan 0.000 0.486 19 T N -1.888 112.699 114.554 0.055 0.000 2.824 19 T HA 0.342 4.693 4.350 0.002 0.000 0.277 19 T C 0.063 174.787 174.700 0.039 0.000 0.975 19 T CA -0.874 61.257 62.100 0.050 0.000 0.966 19 T CB 1.505 70.410 68.868 0.062 0.000 1.054 19 T HN -0.142 nan 8.240 nan 0.000 0.533 20 D N -0.494 119.927 120.400 0.035 0.000 2.272 20 D HA 0.270 4.911 4.640 0.002 0.000 0.247 20 D C -0.280 176.036 176.300 0.027 0.000 0.990 20 D CA -0.652 53.365 54.000 0.028 0.000 0.931 20 D CB 1.637 42.450 40.800 0.023 0.000 1.195 20 D HN 0.622 nan 8.370 nan 0.000 0.477 21 E N 0.859 121.073 120.200 0.024 0.000 2.452 21 E HA 0.070 4.421 4.350 0.002 0.000 0.261 21 E C 0.007 176.617 176.600 0.017 0.000 0.987 21 E CA 0.389 56.802 56.400 0.022 0.000 0.926 21 E CB 0.744 30.457 29.700 0.021 0.000 0.934 21 E HN 0.281 nan 8.360 nan 0.000 0.452 22 R N 2.575 123.083 120.500 0.014 0.000 2.686 22 R HA 0.472 4.813 4.340 0.002 0.000 0.283 22 R C -0.567 175.733 176.300 -0.001 0.000 0.978 22 R CA -0.971 55.132 56.100 0.006 0.000 0.897 22 R CB 1.552 31.855 30.300 0.004 0.000 1.192 22 R HN 0.277 nan 8.270 nan 0.000 0.457 23 R N 2.211 122.709 120.500 -0.004 0.000 2.204 23 R HA 0.271 4.612 4.340 0.002 0.000 0.341 23 R C -1.063 175.226 176.300 -0.018 0.000 1.035 23 R CA -0.085 56.010 56.100 -0.007 0.000 0.887 23 R CB 0.997 31.296 30.300 -0.002 0.000 1.114 23 R HN 0.754 nan 8.270 nan 0.000 0.473 24 S N 2.121 117.802 115.700 -0.031 0.000 2.607 24 S HA 0.369 4.840 4.470 0.002 0.000 0.303 24 S C -0.686 173.886 174.600 -0.046 0.000 1.086 24 S CA -0.764 57.405 58.200 -0.053 0.000 0.995 24 S CB 2.216 65.357 63.200 -0.099 0.000 1.084 24 S HN 0.308 nan 8.310 nan 0.000 0.507 25 V N 3.540 123.425 119.914 -0.048 0.000 2.368 25 V HA 0.326 4.447 4.120 0.002 0.000 0.266 25 V C -0.540 175.528 176.094 -0.044 0.000 1.045 25 V CA -0.254 62.026 62.300 -0.032 0.000 0.899 25 V CB 0.125 31.934 31.823 -0.023 0.000 1.006 25 V HN 0.619 nan 8.190 nan 0.000 0.470 26 I N 5.173 125.732 120.570 -0.017 0.000 2.474 26 I HA 0.452 4.624 4.170 0.002 0.000 0.294 26 I C 0.347 176.496 176.117 0.054 0.000 1.005 26 I CA -0.726 60.577 61.300 0.005 0.000 1.113 26 I CB 1.797 39.817 38.000 0.034 0.000 1.289 26 I HN 0.577 nan 8.210 nan 0.000 0.436 27 R N 5.138 125.683 120.500 0.075 0.000 2.296 27 R HA 0.426 4.767 4.340 0.002 0.000 0.323 27 R C -1.336 175.036 176.300 0.120 0.000 1.067 27 R CA -0.212 55.938 56.100 0.084 0.000 0.946 27 R CB 0.601 30.952 30.300 0.085 0.000 0.991 27 R HN 0.425 nan 8.270 nan 0.000 0.448 28 V N 4.097 124.094 119.914 0.138 0.000 2.347 28 V HA 0.210 4.331 4.120 0.002 0.000 0.280 28 V C -0.045 176.181 176.094 0.220 0.000 1.021 28 V CA -0.365 62.043 62.300 0.179 0.000 0.847 28 V CB 1.374 33.314 31.823 0.195 0.000 0.990 28 V HN 0.778 nan 8.190 nan 0.000 0.444 29 S N 6.248 122.046 115.700 0.163 0.000 2.454 29 S HA 0.779 5.250 4.470 0.002 0.000 0.306 29 S C -0.832 173.857 174.600 0.148 0.000 1.100 29 S CA -0.545 57.749 58.200 0.157 0.000 1.087 29 S CB 0.769 64.033 63.200 0.107 0.000 1.019 29 S HN 0.551 nan 8.310 nan 0.000 0.480 30 I N 3.783 124.449 120.570 0.160 0.000 2.447 30 I HA 0.486 4.657 4.170 0.002 0.000 0.287 30 I C -0.312 175.863 176.117 0.097 0.000 1.023 30 I CA -0.459 60.904 61.300 0.105 0.000 1.083 30 I CB 2.024 40.022 38.000 -0.002 0.000 1.245 30 I HN 0.626 nan 8.210 nan 0.000 0.434 31 E N 5.765 126.022 120.200 0.096 0.000 2.392 31 E HA 0.668 5.019 4.350 0.002 0.000 0.269 31 E C -1.360 175.288 176.600 0.079 0.000 0.924 31 E CA -0.898 55.549 56.400 0.078 0.000 0.784 31 E CB 3.161 32.911 29.700 0.084 0.000 1.292 31 E HN 0.384 nan 8.360 nan 0.000 0.447 32 L N 1.865 123.122 121.223 0.056 0.000 2.325 32 L HA 0.427 4.769 4.340 0.002 0.000 0.278 32 L C -0.371 176.534 176.870 0.059 0.000 1.023 32 L CA -0.624 54.254 54.840 0.063 0.000 0.811 32 L CB 1.439 43.516 42.059 0.030 0.000 1.249 32 L HN 0.529 nan 8.230 nan 0.000 0.431 33 Q N 2.593 122.446 119.800 0.089 0.000 2.423 33 Q HA 0.596 4.937 4.340 0.002 0.000 0.278 33 Q C -1.216 174.839 176.000 0.092 0.000 1.097 33 Q CA -0.997 54.850 55.803 0.072 0.000 0.809 33 Q CB 2.274 31.097 28.738 0.141 0.000 1.391 33 Q HN 0.483 nan 8.270 nan 0.000 0.428 34 L N 3.095 124.357 121.223 0.066 0.000 2.525 34 L HA 0.213 4.554 4.340 0.002 0.000 0.278 34 L C -1.752 175.184 176.870 0.110 0.000 1.218 34 L CA -1.309 53.577 54.840 0.078 0.000 0.878 34 L CB 0.045 42.137 42.059 0.054 0.000 1.127 34 L HN 0.596 nan 8.230 nan 0.000 0.492 35 P HA 0.101 nan 4.420 nan 0.000 0.277 35 P C 0.303 177.645 177.300 0.070 0.000 1.271 35 P CA -0.579 62.591 63.100 0.117 0.000 0.795 35 P CB 0.793 32.588 31.700 0.158 0.000 1.101 36 S N -1.700 114.033 115.700 0.056 0.000 2.481 36 S HA -0.005 4.466 4.470 0.002 0.000 0.231 36 S C 0.973 175.534 174.600 -0.065 0.000 0.996 36 S CA 0.419 58.624 58.200 0.008 0.000 0.942 36 S CB -0.510 62.700 63.200 0.015 0.000 0.768 36 S HN 0.534 nan 8.310 nan 0.000 0.520 37 S N 1.209 116.820 115.700 -0.148 0.000 2.532 37 S HA 0.577 5.049 4.470 0.002 0.000 0.299 37 S C -2.595 171.912 174.600 -0.155 0.000 1.105 37 S CA -1.625 56.419 58.200 -0.261 0.000 1.018 37 S CB 1.662 64.472 63.200 -0.651 0.000 1.021 37 S HN -0.058 nan 8.310 nan 0.000 0.483 38 P HA -0.036 nan 4.420 nan 0.000 0.228 38 P C 1.059 178.361 177.300 0.003 0.000 1.151 38 P CA 0.676 63.763 63.100 -0.021 0.000 0.770 38 P CB -0.072 31.618 31.700 -0.017 0.000 0.786 39 V N -5.873 114.027 119.914 -0.024 0.000 3.647 39 V HA 0.169 4.291 4.120 0.002 0.000 0.279 39 V C 0.637 176.864 176.094 0.222 0.000 1.314 39 V CA -0.019 62.321 62.300 0.065 0.000 1.125 39 V CB -1.435 30.422 31.823 0.056 0.000 0.907 39 V HN 0.117 nan 8.190 nan 0.000 0.434 40 H N 0.620 119.714 119.070 0.040 0.000 2.502 40 H HA 0.614 5.173 4.556 0.004 0.000 0.338 40 H C -0.078 175.299 175.328 0.082 0.000 1.155 40 H CA -1.165 54.914 56.048 0.052 0.000 1.237 40 H CB 1.419 31.203 29.762 0.038 0.000 1.534 40 H HN 0.227 nan 8.280 nan 0.000 0.523 41 R N 1.258 121.902 120.500 0.240 0.000 2.707 41 R HA 0.092 4.434 4.340 0.002 0.000 0.270 41 R C -0.040 176.426 176.300 0.277 0.000 1.083 41 R CA -0.400 55.846 56.100 0.243 0.000 1.182 41 R CB 0.594 31.089 30.300 0.325 0.000 1.084 41 R HN 0.474 nan 8.270 nan 0.000 0.528 42 K N 1.610 122.141 120.400 0.218 0.000 2.436 42 K HA -0.023 4.298 4.320 0.002 0.000 0.275 42 K C -0.461 176.324 176.600 0.308 0.000 0.999 42 K CA 0.093 56.498 56.287 0.197 0.000 0.980 42 K CB 0.275 32.840 32.500 0.110 0.000 0.919 42 K HN 0.394 nan 8.250 nan 0.000 0.484 43 D N 1.832 122.384 120.400 0.253 0.000 2.372 43 D HA 0.051 4.692 4.640 0.002 0.000 0.243 43 D C -0.289 176.181 176.300 0.283 0.000 1.121 43 D CA -0.294 53.877 54.000 0.284 0.000 0.898 43 D CB 0.738 41.652 40.800 0.191 0.000 1.202 43 D HN 0.127 nan 8.370 nan 0.000 0.428 44 L N 2.384 123.824 121.223 0.361 0.000 2.292 44 L HA 0.273 4.614 4.340 0.002 0.000 0.284 44 L C -0.930 176.080 176.870 0.234 0.000 1.065 44 L CA -0.436 54.572 54.840 0.281 0.000 0.806 44 L CB 1.438 43.718 42.059 0.368 0.000 1.175 44 L HN 0.082 nan 8.230 nan 0.000 0.431 45 V N 5.976 126.001 119.914 0.187 0.000 2.409 45 V HA 0.494 4.615 4.120 0.002 0.000 0.291 45 V C -0.412 175.780 176.094 0.165 0.000 1.020 45 V CA -0.716 61.683 62.300 0.165 0.000 0.848 45 V CB 1.661 33.573 31.823 0.147 0.000 0.990 45 V HN 0.506 nan 8.190 nan 0.000 0.430 46 V N 5.654 125.671 119.914 0.173 0.000 2.417 46 V HA 0.610 4.731 4.120 0.002 0.000 0.291 46 V C -0.001 176.168 176.094 0.124 0.000 1.024 46 V CA -0.665 61.744 62.300 0.183 0.000 0.861 46 V CB 1.708 33.691 31.823 0.267 0.000 0.985 46 V HN 0.892 nan 8.190 nan 0.000 0.436 47 R N 4.887 125.446 120.500 0.097 0.000 2.532 47 R HA 0.667 5.009 4.340 0.002 0.000 0.297 47 R C -1.823 174.515 176.300 0.064 0.000 0.984 47 R CA -0.671 55.449 56.100 0.033 0.000 0.884 47 R CB 1.481 31.745 30.300 -0.060 0.000 1.182 47 R HN 0.712 nan 8.270 nan 0.000 0.442 48 L N 4.353 125.631 121.223 0.092 0.000 2.296 48 L HA 0.540 4.881 4.340 0.002 0.000 0.286 48 L C -0.051 176.963 176.870 0.240 0.000 1.023 48 L CA -0.732 54.225 54.840 0.196 0.000 0.812 48 L CB 1.865 44.092 42.059 0.279 0.000 1.223 48 L HN 0.821 nan 8.230 nan 0.000 0.421 49 T N -2.080 112.644 114.554 0.283 0.000 2.887 49 T HA 0.466 4.817 4.350 0.002 0.000 0.292 49 T C -1.179 173.712 174.700 0.318 0.000 1.087 49 T CA -0.823 61.490 62.100 0.356 0.000 1.009 49 T CB 2.813 71.778 68.868 0.162 0.000 1.203 49 T HN 0.379 nan 8.240 nan 0.000 0.518 50 D N -0.128 120.434 120.400 0.271 0.000 2.481 50 D HA 0.291 4.932 4.640 0.002 0.000 0.246 50 D C 0.197 176.538 176.300 0.068 0.000 1.109 50 D CA -0.477 53.537 54.000 0.023 0.000 0.845 50 D CB 1.641 42.308 40.800 -0.221 0.000 1.160 50 D HN 0.447 nan 8.370 nan 0.000 0.534 51 D N 1.566 121.992 120.400 0.042 0.000 2.265 51 D HA -0.132 4.509 4.640 0.002 0.000 0.208 51 D C 1.647 177.972 176.300 0.041 0.000 0.977 51 D CA 1.274 55.303 54.000 0.048 0.000 0.871 51 D CB 0.261 41.078 40.800 0.028 0.000 0.925 51 D HN 0.559 nan 8.370 nan 0.000 0.485 52 T N -3.062 111.507 114.554 0.026 0.000 3.069 52 T HA 0.063 4.414 4.350 0.002 0.000 0.252 52 T C 0.140 174.876 174.700 0.059 0.000 1.053 52 T CA -0.357 61.761 62.100 0.030 0.000 0.964 52 T CB 0.612 69.484 68.868 0.007 0.000 1.005 52 T HN -0.198 nan 8.240 nan 0.000 0.532 53 D N 0.480 120.931 120.400 0.085 0.000 2.386 53 D HA 0.285 4.926 4.640 0.002 0.000 0.247 53 D C 0.687 177.110 176.300 0.206 0.000 1.336 53 D CA -0.623 53.471 54.000 0.157 0.000 0.976 53 D CB 0.803 41.693 40.800 0.149 0.000 1.257 53 D HN 0.109 nan 8.370 nan 0.000 0.570 54 L N 2.600 123.919 121.223 0.160 0.000 2.552 54 L HA 0.003 4.344 4.340 0.002 0.000 0.227 54 L C 0.877 177.732 176.870 -0.025 0.000 1.146 54 L CA 0.512 55.386 54.840 0.056 0.000 0.858 54 L CB -0.250 41.772 42.059 -0.061 0.000 0.969 54 L HN 0.479 nan 8.230 nan 0.000 0.451 55 Y N -1.469 118.905 120.300 0.123 0.000 2.511 55 Y HA 0.040 4.592 4.550 0.002 0.000 0.279 55 Y C 0.791 176.754 175.900 0.105 0.000 1.157 55 Y CA -0.328 57.825 58.100 0.089 0.000 1.300 55 Y CB 0.088 38.583 38.460 0.058 0.000 1.052 55 Y HN -0.003 nan 8.280 nan 0.000 0.529 56 F N 1.675 121.703 119.950 0.130 0.000 2.411 56 F HA 0.529 5.057 4.527 0.002 0.000 0.355 56 F C -0.895 174.922 175.800 0.029 0.000 1.117 56 F CA -1.152 56.898 58.000 0.083 0.000 1.139 56 F CB 0.632 39.702 39.000 0.117 0.000 1.120 56 F HN -0.164 nan 8.300 nan 0.000 0.493 57 L N 7.784 128.652 121.223 -0.592 0.000 2.588 57 L HA 0.442 4.783 4.340 0.002 0.000 0.263 57 L C -2.387 174.076 176.870 -0.678 0.000 0.935 57 L CA -0.557 54.005 54.840 -0.464 0.000 0.891 57 L CB 1.337 43.242 42.059 -0.258 0.000 1.318 57 L HN 0.544 nan 8.230 nan 0.000 0.409 58 Y N 3.883 123.944 120.300 -0.397 0.000 2.376 58 Y HA 0.651 5.202 4.550 0.002 0.000 0.340 58 Y C -0.013 175.801 175.900 -0.144 0.000 0.965 58 Y CA -0.543 57.400 58.100 -0.261 0.000 1.078 58 Y CB 2.130 40.451 38.460 -0.232 0.000 1.193 58 Y HN 0.556 nan 8.280 nan 0.000 0.452 59 N N 2.811 121.523 118.700 0.020 0.000 2.272 59 N HA 0.630 5.371 4.740 0.002 0.000 0.305 59 N C -1.995 173.551 175.510 0.060 0.000 1.103 59 N CA -0.680 52.383 53.050 0.022 0.000 0.791 59 N CB 2.650 41.127 38.487 -0.018 0.000 1.356 59 N HN 0.505 nan 8.380 nan 0.000 0.486 60 L N 1.766 123.035 121.223 0.078 0.000 2.580 60 L HA 0.546 4.888 4.340 0.002 0.000 0.266 60 L C -1.602 175.332 176.870 0.106 0.000 0.955 60 L CA -0.247 54.644 54.840 0.085 0.000 0.886 60 L CB 1.104 43.220 42.059 0.096 0.000 1.263 60 L HN 0.501 nan 8.230 nan 0.000 0.406 61 I N 6.088 126.712 120.570 0.090 0.000 2.336 61 I HA 0.416 4.587 4.170 0.002 0.000 0.292 61 I C -0.380 175.802 176.117 0.108 0.000 0.991 61 I CA -0.399 60.967 61.300 0.110 0.000 1.227 61 I CB 1.387 39.441 38.000 0.090 0.000 1.366 61 I HN 0.490 nan 8.210 nan 0.000 0.466 62 I N 6.163 126.828 120.570 0.158 0.000 2.428 62 I HA 0.163 4.334 4.170 0.002 0.000 0.279 62 I C 0.639 176.814 176.117 0.096 0.000 1.040 62 I CA -0.269 61.116 61.300 0.141 0.000 1.171 62 I CB 1.097 39.252 38.000 0.257 0.000 1.312 62 I HN 0.628 nan 8.210 nan 0.000 0.470 63 S N 3.313 118.995 115.700 -0.030 0.000 2.634 63 S HA 0.144 4.615 4.470 0.002 0.000 0.261 63 S C 1.121 175.404 174.600 -0.528 0.000 1.271 63 S CA -0.355 57.763 58.200 -0.137 0.000 0.985 63 S CB 1.544 64.703 63.200 -0.068 0.000 0.968 63 S HN 0.724 nan 8.310 nan 0.000 0.568 64 E N 0.326 120.124 120.200 -0.669 0.000 2.085 64 E HA -0.244 4.107 4.350 0.002 0.000 0.194 64 E C 1.956 178.261 176.600 -0.492 0.000 0.994 64 E CA 1.515 57.354 56.400 -0.936 0.000 0.801 64 E CB -0.200 29.214 29.700 -0.477 0.000 0.743 64 E HN 0.852 nan 8.360 nan 0.000 0.453 65 E N 0.101 120.101 120.200 -0.334 0.000 2.072 65 E HA -0.218 4.133 4.350 0.002 0.000 0.191 65 E C 1.495 177.988 176.600 -0.178 0.000 0.985 65 E CA 1.407 57.677 56.400 -0.218 0.000 0.801 65 E CB 0.021 29.619 29.700 -0.170 0.000 0.750 65 E HN 0.275 nan 8.360 nan 0.000 0.452 66 D N 0.156 120.452 120.400 -0.173 0.000 2.149 66 D HA -0.177 4.465 4.640 0.002 0.000 0.198 66 D C 1.649 177.861 176.300 -0.148 0.000 0.990 66 D CA 0.801 54.723 54.000 -0.130 0.000 0.839 66 D CB -0.446 40.302 40.800 -0.086 0.000 0.948 66 D HN 0.245 nan 8.370 nan 0.000 0.460 67 F N 1.685 121.423 119.950 -0.352 0.000 2.234 67 F HA -0.162 4.366 4.527 0.002 0.000 0.299 67 F C 2.187 177.833 175.800 -0.257 0.000 1.087 67 F CA 0.996 58.786 58.000 -0.350 0.000 1.340 67 F CB 0.070 38.815 39.000 -0.425 0.000 1.031 67 F HN -0.197 nan 8.300 nan 0.000 0.500 68 Q N -0.073 119.578 119.800 -0.248 0.000 2.061 68 Q HA -0.215 4.126 4.340 0.002 0.000 0.204 68 Q C 2.601 178.422 176.000 -0.297 0.000 0.984 68 Q CA 1.779 57.425 55.803 -0.261 0.000 0.846 68 Q CB -1.235 27.419 28.738 -0.141 0.000 0.902 68 Q HN 0.447 nan 8.270 nan 0.000 0.421 69 S N -0.072 115.487 115.700 -0.234 0.000 2.419 69 S HA -0.111 4.360 4.470 0.002 0.000 0.233 69 S C 1.873 176.327 174.600 -0.244 0.000 1.016 69 S CA 0.557 58.639 58.200 -0.196 0.000 0.974 69 S CB 0.022 63.137 63.200 -0.142 0.000 0.786 69 S HN 0.164 nan 8.310 nan 0.000 0.492 70 L N 1.774 122.788 121.223 -0.347 0.000 2.044 70 L HA 0.139 4.480 4.340 0.002 0.000 0.205 70 L C 2.432 179.029 176.870 -0.455 0.000 1.075 70 L CA 1.766 56.376 54.840 -0.384 0.000 0.747 70 L CB -0.718 41.067 42.059 -0.456 0.000 0.903 70 L HN 0.249 nan 8.230 nan 0.000 0.435 71 K N -0.814 119.166 120.400 -0.700 0.000 2.113 71 K HA -0.177 4.145 4.320 0.002 0.000 0.208 71 K C 1.950 178.372 176.600 -0.296 0.000 1.047 71 K CA 1.590 57.535 56.287 -0.569 0.000 0.928 71 K CB -0.040 32.070 32.500 -0.651 0.000 0.716 71 K HN 0.142 nan 8.250 nan 0.000 0.446 72 V N 1.220 120.981 119.914 -0.255 0.000 2.270 72 V HA -0.237 3.884 4.120 0.002 0.000 0.245 72 V C 2.247 178.262 176.094 -0.132 0.000 1.043 72 V CA 1.798 64.001 62.300 -0.161 0.000 1.014 72 V CB -0.437 31.303 31.823 -0.138 0.000 0.645 72 V HN 0.420 nan 8.190 nan 0.000 0.447 73 Q N -0.639 119.076 119.800 -0.143 0.000 2.224 73 Q HA -0.175 4.166 4.340 0.002 0.000 0.203 73 Q C 1.841 177.785 176.000 -0.093 0.000 0.970 73 Q CA 1.253 56.992 55.803 -0.107 0.000 0.865 73 Q CB -0.005 28.671 28.738 -0.104 0.000 0.922 73 Q HN 0.682 nan 8.270 nan 0.000 0.445 74 Q N -1.371 118.361 119.800 -0.112 0.000 2.189 74 Q HA 0.187 4.529 4.340 0.002 0.000 0.223 74 Q C 0.234 176.190 176.000 -0.073 0.000 0.828 74 Q CA 0.216 55.969 55.803 -0.083 0.000 0.967 74 Q CB 1.517 30.208 28.738 -0.078 0.000 1.139 74 Q HN 0.409 nan 8.270 nan 0.000 0.497 75 G N 2.027 110.773 108.800 -0.089 0.000 2.295 75 G HA2 -0.274 3.687 3.960 0.002 0.000 0.287 75 G HA3 -0.274 3.687 3.960 0.002 0.000 0.287 75 G C -0.028 174.841 174.900 -0.052 0.000 1.055 75 G CA 0.024 45.083 45.100 -0.067 0.000 0.922 75 G HN 0.250 nan 8.290 nan 0.000 0.503 76 L N -0.917 120.259 121.223 -0.078 0.000 2.439 76 L HA 0.300 4.642 4.340 0.002 0.000 0.269 76 L C 1.766 178.643 176.870 0.012 0.000 1.179 76 L CA -0.344 54.483 54.840 -0.021 0.000 0.828 76 L CB 0.764 42.798 42.059 -0.042 0.000 1.106 76 L HN 0.132 nan 8.230 nan 0.000 0.467 77 L N 4.244 125.507 121.223 0.067 0.000 2.769 77 L HA 0.303 4.644 4.340 0.002 0.000 0.240 77 L C 0.388 177.324 176.870 0.111 0.000 1.163 77 L CA 0.001 54.883 54.840 0.069 0.000 0.962 77 L CB -0.059 42.034 42.059 0.056 0.000 1.258 77 L HN 0.562 nan 8.230 nan 0.000 0.513 78 I N -4.938 115.741 120.570 0.181 0.000 2.982 78 I HA 0.558 4.729 4.170 0.002 0.000 0.312 78 I C -0.700 175.598 176.117 0.301 0.000 1.041 78 I CA -0.945 60.483 61.300 0.214 0.000 1.053 78 I CB 1.465 39.603 38.000 0.229 0.000 1.248 78 I HN -0.228 nan 8.210 nan 0.000 0.471 79 D N 1.392 121.917 120.400 0.209 0.000 2.294 79 D HA 0.146 4.787 4.640 0.002 0.000 0.250 79 D C 0.412 176.726 176.300 0.023 0.000 1.058 79 D CA -0.284 53.840 54.000 0.208 0.000 0.950 79 D CB 1.437 42.308 40.800 0.118 0.000 1.158 79 D HN 0.629 nan 8.370 nan 0.000 0.453 80 F N 1.374 121.135 119.950 -0.315 0.000 2.192 80 F HA -0.242 4.286 4.527 0.001 0.000 0.301 80 F C 2.046 177.639 175.800 -0.343 0.000 1.079 80 F CA 1.541 59.045 58.000 -0.826 0.000 1.303 80 F CB -0.484 38.216 39.000 -0.501 0.000 1.024 80 F HN 0.224 nan 8.300 nan 0.000 0.494 81 T N -0.930 113.481 114.554 -0.240 0.000 2.788 81 T HA -0.160 4.192 4.350 0.002 0.000 0.268 81 T C 2.082 176.651 174.700 -0.217 0.000 1.044 81 T CA 1.765 63.718 62.100 -0.244 0.000 1.139 81 T CB -0.359 68.457 68.868 -0.086 0.000 0.867 81 T HN 0.249 nan 8.240 nan 0.000 0.454 82 S N 0.487 116.110 115.700 -0.127 0.000 2.528 82 S HA 0.182 4.653 4.470 0.002 0.000 0.219 82 S C 1.394 175.966 174.600 -0.047 0.000 0.985 82 S CA -0.257 57.904 58.200 -0.064 0.000 0.914 82 S CB -0.266 62.938 63.200 0.007 0.000 0.776 82 S HN 0.458 nan 8.310 nan 0.000 0.526 83 F N 3.815 123.600 119.950 -0.276 0.000 2.069 83 F HA -0.022 4.506 4.527 0.002 0.000 0.298 83 F C -1.220 174.523 175.800 -0.095 0.000 1.113 83 F CA 0.927 58.807 58.000 -0.199 0.000 1.214 83 F CB -1.531 37.227 39.000 -0.403 0.000 0.978 83 F HN 0.122 nan 8.300 nan 0.000 0.474 84 P HA -0.244 nan 4.420 nan 0.000 0.215 84 P C 1.496 178.638 177.300 -0.262 0.000 1.157 84 P CA 2.161 65.073 63.100 -0.313 0.000 0.874 84 P CB -0.156 31.416 31.700 -0.214 0.000 0.790 85 Q N -0.303 119.382 119.800 -0.192 0.000 2.119 85 Q HA -0.132 4.209 4.340 0.002 0.000 0.201 85 Q C 1.984 177.898 176.000 -0.143 0.000 0.972 85 Q CA 1.658 57.372 55.803 -0.148 0.000 0.847 85 Q CB -0.704 27.974 28.738 -0.100 0.000 0.903 85 Q HN -0.046 nan 8.270 nan 0.000 0.433 86 K N -0.447 119.880 120.400 -0.121 0.000 2.097 86 K HA -0.076 4.245 4.320 0.002 0.000 0.205 86 K C 1.821 178.378 176.600 -0.073 0.000 1.050 86 K CA 0.698 56.946 56.287 -0.065 0.000 0.938 86 K CB -0.570 31.948 32.500 0.030 0.000 0.718 86 K HN 0.263 nan 8.250 nan 0.000 0.442 87 F N 2.044 121.732 119.950 -0.435 0.000 2.102 87 F HA -0.113 4.414 4.527 0.002 0.000 0.298 87 F C 2.009 177.567 175.800 -0.404 0.000 1.105 87 F CA 0.947 58.661 58.000 -0.477 0.000 1.239 87 F CB -0.630 37.906 39.000 -0.773 0.000 0.991 87 F HN -0.123 nan 8.300 nan 0.000 0.474 88 I N 0.056 120.351 120.570 -0.458 0.000 2.226 88 I HA -0.302 3.869 4.170 0.002 0.000 0.245 88 I C 2.127 178.028 176.117 -0.360 0.000 1.100 88 I CA 1.487 62.428 61.300 -0.597 0.000 1.374 88 I CB -0.613 37.144 38.000 -0.405 0.000 1.057 88 I HN 0.028 nan 8.210 nan 0.000 0.413 89 D N 0.994 121.261 120.400 -0.221 0.000 2.123 89 D HA -0.174 4.467 4.640 0.002 0.000 0.196 89 D C 2.337 178.511 176.300 -0.209 0.000 0.992 89 D CA 1.326 55.224 54.000 -0.170 0.000 0.833 89 D CB -0.310 40.417 40.800 -0.121 0.000 0.954 89 D HN 0.302 nan 8.370 nan 0.000 0.455 90 L N 0.226 121.336 121.223 -0.188 0.000 2.046 90 L HA -0.145 4.196 4.340 0.002 0.000 0.208 90 L C 2.592 179.331 176.870 -0.218 0.000 1.077 90 L CA 0.619 55.337 54.840 -0.203 0.000 0.747 90 L CB -0.305 41.729 42.059 -0.042 0.000 0.896 90 L HN 0.047 nan 8.230 nan 0.000 0.432 91 L N -0.768 120.297 121.223 -0.263 0.000 2.083 91 L HA -0.187 4.154 4.340 0.002 0.000 0.209 91 L C 2.648 179.419 176.870 -0.164 0.000 1.083 91 L CA 0.950 55.624 54.840 -0.277 0.000 0.752 91 L CB -0.508 41.179 42.059 -0.619 0.000 0.899 91 L HN 0.265 nan 8.230 nan 0.000 0.433 92 E N 0.020 120.122 120.200 -0.164 0.000 2.204 92 E HA -0.204 4.148 4.350 0.002 0.000 0.194 92 E C 2.153 178.684 176.600 -0.116 0.000 0.989 92 E CA 0.926 57.278 56.400 -0.080 0.000 0.824 92 E CB -0.085 29.575 29.700 -0.066 0.000 0.756 92 E HN 0.607 nan 8.360 nan 0.000 0.477 93 Q N -0.406 119.264 119.800 -0.217 0.000 2.172 93 Q HA -0.080 4.262 4.340 0.002 0.000 0.200 93 Q C 2.365 178.276 176.000 -0.148 0.000 0.964 93 Q CA 1.087 56.709 55.803 -0.302 0.000 0.855 93 Q CB -0.069 28.221 28.738 -0.746 0.000 0.918 93 Q HN 0.283 nan 8.270 nan 0.000 0.444 94 C N 0.339 119.582 119.300 -0.096 0.000 2.446 94 C HA -0.090 4.371 4.460 0.002 0.000 0.277 94 C C 2.506 177.505 174.990 0.015 0.000 1.275 94 C CA 0.382 59.407 59.018 0.011 0.000 1.727 94 C CB -0.760 26.986 27.740 0.011 0.000 2.010 94 C HN 0.478 nan 8.230 nan 0.000 0.486 95 I N 0.250 120.820 120.570 -0.000 0.000 2.179 95 I HA -0.244 3.927 4.170 0.002 0.000 0.242 95 I C 2.731 178.852 176.117 0.008 0.000 1.088 95 I CA 1.567 62.875 61.300 0.013 0.000 1.357 95 I CB -0.601 37.413 38.000 0.025 0.000 1.051 95 I HN 0.456 nan 8.210 nan 0.000 0.409 96 C N 1.257 120.554 119.300 -0.004 0.000 2.410 96 C HA -0.144 4.317 4.460 0.002 0.000 0.281 96 C C 2.458 177.461 174.990 0.021 0.000 1.318 96 C CA 1.154 60.172 59.018 0.001 0.000 1.776 96 C CB -1.012 26.719 27.740 -0.015 0.000 1.942 96 C HN 0.442 nan 8.230 nan 0.000 0.508 97 E N -0.011 120.213 120.200 0.039 0.000 2.476 97 E HA -0.050 4.301 4.350 0.002 0.000 0.199 97 E C 2.228 178.851 176.600 0.039 0.000 1.021 97 E CA 0.259 56.693 56.400 0.057 0.000 0.907 97 E CB -0.390 29.377 29.700 0.112 0.000 0.974 97 E HN 0.898 nan 8.360 nan 0.000 0.489 98 Q N 0.595 120.413 119.800 0.030 0.000 2.364 98 Q HA -0.103 4.239 4.340 0.002 0.000 0.209 98 Q C 0.327 176.336 176.000 0.016 0.000 0.977 98 Q CA 1.129 56.945 55.803 0.022 0.000 0.885 98 Q CB 0.020 28.770 28.738 0.019 0.000 0.941 98 Q HN -0.077 nan 8.270 nan 0.000 0.464 99 D N 0.568 120.976 120.400 0.015 0.000 2.463 99 D HA 0.207 4.849 4.640 0.002 0.000 0.224 99 D C -0.578 175.729 176.300 0.012 0.000 1.174 99 D CA 0.097 54.103 54.000 0.011 0.000 0.829 99 D CB 0.460 41.264 40.800 0.007 0.000 0.993 99 D HN 0.238 nan 8.370 nan 0.000 0.497 100 K N 0.436 120.845 120.400 0.015 0.000 2.166 100 K HA 0.249 4.570 4.320 0.002 0.000 0.245 100 K C 1.226 177.833 176.600 0.013 0.000 0.967 100 K CA -0.735 55.561 56.287 0.015 0.000 0.863 100 K CB 2.124 34.636 32.500 0.020 0.000 1.107 100 K HN -0.251 nan 8.250 nan 0.000 0.436 101 E N 0.929 121.137 120.200 0.012 0.000 2.048 101 E HA -0.240 4.111 4.350 0.002 0.000 0.202 101 E C 0.320 176.927 176.600 0.011 0.000 1.021 101 E CA 1.607 58.013 56.400 0.011 0.000 0.825 101 E CB -0.033 29.674 29.700 0.011 0.000 0.756 101 E HN 0.379 nan 8.360 nan 0.000 0.454 102 N N 0.710 119.416 118.700 0.011 0.000 2.851 102 N HA 0.170 4.911 4.740 0.002 0.000 0.248 102 N C -2.803 172.706 175.510 -0.002 0.000 1.221 102 N CA -1.903 51.151 53.050 0.007 0.000 0.847 102 N CB 0.881 39.375 38.487 0.011 0.000 1.150 102 N HN -0.230 nan 8.380 nan 0.000 0.507 103 P HA 0.011 nan 4.420 nan 0.000 0.256 103 P C 0.723 177.994 177.300 -0.049 0.000 1.173 103 P CA 0.189 63.286 63.100 -0.006 0.000 0.768 103 P CB 0.686 32.384 31.700 -0.004 0.000 0.758 104 R N 2.933 123.408 120.500 -0.042 0.000 2.090 104 R HA 0.017 4.358 4.340 0.002 0.000 0.228 104 R C 0.002 176.048 176.300 -0.423 0.000 1.110 104 R CA 1.019 57.005 56.100 -0.191 0.000 0.973 104 R CB 0.031 30.259 30.300 -0.120 0.000 0.869 104 R HN 0.333 nan 8.270 nan 0.000 0.440 105 F N 1.249 121.158 119.950 -0.069 0.000 2.482 105 F HA 0.355 4.883 4.527 0.002 0.000 0.331 105 F C -0.697 175.056 175.800 -0.077 0.000 1.115 105 F CA -1.287 56.656 58.000 -0.094 0.000 0.955 105 F CB 1.854 40.783 39.000 -0.117 0.000 1.136 105 F HN -0.121 nan 8.300 nan 0.000 0.452 106 L N 2.095 123.359 121.223 0.069 0.000 2.393 106 L HA 0.820 5.161 4.340 0.002 0.000 0.260 106 L C -1.753 175.142 176.870 0.042 0.000 1.002 106 L CA -1.192 53.667 54.840 0.032 0.000 0.818 106 L CB 1.369 43.414 42.059 -0.025 0.000 1.369 106 L HN 0.452 nan 8.230 nan 0.000 0.412 107 L N 1.686 122.931 121.223 0.037 0.000 2.295 107 L HA 0.686 5.027 4.340 0.002 0.000 0.285 107 L C -0.469 176.420 176.870 0.031 0.000 1.035 107 L CA 0.294 55.160 54.840 0.044 0.000 0.806 107 L CB 1.364 43.450 42.059 0.045 0.000 1.214 107 L HN 0.953 nan 8.230 nan 0.000 0.426 108 Q N 4.045 123.865 119.800 0.034 0.000 2.347 108 Q HA 0.546 4.887 4.340 0.002 0.000 0.271 108 Q C -2.048 173.959 176.000 0.011 0.000 1.064 108 Q CA -0.854 54.962 55.803 0.021 0.000 0.800 108 Q CB 2.175 30.926 28.738 0.021 0.000 1.304 108 Q HN 0.657 nan 8.270 nan 0.000 0.438 109 L N 2.990 124.210 121.223 -0.004 0.000 2.353 109 L HA 0.538 4.879 4.340 0.002 0.000 0.270 109 L C -1.574 175.273 176.870 -0.039 0.000 1.003 109 L CA 0.132 54.946 54.840 -0.043 0.000 0.862 109 L CB 1.643 43.665 42.059 -0.063 0.000 1.221 109 L HN 0.523 nan 8.230 nan 0.000 0.430 110 S N 2.973 118.652 115.700 -0.034 0.000 2.561 110 S HA 0.721 5.192 4.470 0.002 0.000 0.303 110 S C -0.835 173.759 174.600 -0.010 0.000 1.110 110 S CA -0.403 57.791 58.200 -0.009 0.000 1.034 110 S CB 1.332 64.535 63.200 0.006 0.000 1.010 110 S HN 0.675 nan 8.310 nan 0.000 0.482 111 S N 3.109 118.816 115.700 0.011 0.000 2.475 111 S HA 0.480 4.951 4.470 0.002 0.000 0.298 111 S C 0.546 175.164 174.600 0.031 0.000 1.119 111 S CA -0.610 57.605 58.200 0.025 0.000 1.085 111 S CB 1.350 64.582 63.200 0.053 0.000 1.028 111 S HN 0.681 nan 8.310 nan 0.000 0.489 112 S N 2.669 118.385 115.700 0.027 0.000 2.671 112 S HA 0.242 4.713 4.470 0.002 0.000 0.220 112 S C 0.203 174.824 174.600 0.034 0.000 0.951 112 S CA -0.231 57.984 58.200 0.026 0.000 0.932 112 S CB -0.053 63.157 63.200 0.018 0.000 0.777 112 S HN 0.607 nan 8.310 nan 0.000 0.508 113 S N 1.062 116.789 115.700 0.046 0.000 2.759 113 S HA 0.541 5.013 4.470 0.002 0.000 0.310 113 S C 0.176 174.820 174.600 0.073 0.000 1.123 113 S CA -0.907 57.328 58.200 0.058 0.000 0.959 113 S CB 1.421 64.659 63.200 0.064 0.000 1.172 113 S HN 0.463 nan 8.310 nan 0.000 0.539 114 S N 0.499 116.252 115.700 0.088 0.000 2.600 114 S HA 0.462 4.933 4.470 0.002 0.000 0.265 114 S C 0.829 175.518 174.600 0.148 0.000 1.325 114 S CA -0.263 58.005 58.200 0.114 0.000 1.002 114 S CB 0.592 63.864 63.200 0.121 0.000 0.921 114 S HN 0.898 nan 8.310 nan 0.000 0.554 115 A N 0.302 123.222 122.820 0.167 0.000 2.261 115 A HA 0.283 4.604 4.320 0.002 0.000 0.208 115 A C 0.847 178.533 177.584 0.170 0.000 1.223 115 A CA 0.138 52.273 52.037 0.163 0.000 0.833 115 A CB -1.013 18.077 19.000 0.149 0.000 0.830 115 A HN 0.849 nan 8.150 nan 0.000 0.483 116 F N -1.637 118.355 119.950 0.070 0.000 2.767 116 F HA 0.228 4.756 4.527 0.002 0.000 0.323 116 F C 1.053 176.896 175.800 0.071 0.000 1.091 116 F CA -0.023 58.015 58.000 0.064 0.000 1.192 116 F CB 0.679 39.706 39.000 0.045 0.000 1.056 116 F HN 0.292 nan 8.300 nan 0.000 0.571 117 D N -1.082 119.468 120.400 0.251 0.000 2.340 117 D HA -0.000 4.641 4.640 0.002 0.000 0.217 117 D C -0.011 176.409 176.300 0.199 0.000 1.081 117 D CA 0.245 54.371 54.000 0.209 0.000 0.842 117 D CB -0.173 40.718 40.800 0.152 0.000 0.934 117 D HN 0.239 nan 8.370 nan 0.000 0.511 118 H N -0.521 118.566 119.070 0.028 0.000 2.680 118 H HA -0.198 4.359 4.556 0.002 0.000 0.328 118 H C -1.034 174.297 175.328 0.006 0.000 1.139 118 H CA 0.454 56.492 56.048 -0.018 0.000 1.124 118 H CB -1.487 28.257 29.762 -0.030 0.000 1.584 118 H HN 0.120 nan 8.280 nan 0.000 0.410 119 S N 1.071 116.732 115.700 -0.065 0.000 2.677 119 S HA 0.833 5.305 4.470 0.002 0.000 0.304 119 S C -2.789 171.801 174.600 -0.016 0.000 1.108 119 S CA -1.474 56.705 58.200 -0.036 0.000 0.944 119 S CB 2.823 66.044 63.200 0.035 0.000 1.127 119 S HN 0.212 nan 8.310 nan 0.000 0.511 120 P HA 0.382 nan 4.420 nan 0.000 0.269 120 P C -0.805 176.544 177.300 0.081 0.000 1.215 120 P CA -0.152 62.981 63.100 0.055 0.000 0.780 120 P CB 0.553 32.266 31.700 0.022 0.000 0.898 121 S N 1.345 117.089 115.700 0.073 0.000 2.542 121 S HA 0.410 4.881 4.470 0.002 0.000 0.293 121 S C -0.657 173.899 174.600 -0.075 0.000 1.089 121 S CA -0.739 57.432 58.200 -0.047 0.000 0.961 121 S CB 0.934 63.990 63.200 -0.241 0.000 1.062 121 S HN 0.324 nan 8.310 nan 0.000 0.483 122 N N 2.046 120.712 118.700 -0.057 0.000 2.422 122 N HA 0.297 5.038 4.740 0.002 0.000 0.266 122 N C -1.123 174.361 175.510 -0.042 0.000 1.007 122 N CA -0.487 52.541 53.050 -0.037 0.000 0.941 122 N CB 1.384 39.862 38.487 -0.015 0.000 1.115 122 N HN 0.381 nan 8.380 nan 0.000 0.492 123 L N 3.873 125.080 121.223 -0.028 0.000 2.261 123 L HA 0.322 4.664 4.340 0.002 0.000 0.289 123 L C -0.672 176.215 176.870 0.029 0.000 1.059 123 L CA -0.279 54.563 54.840 0.003 0.000 0.816 123 L CB -0.038 42.043 42.059 0.036 0.000 1.191 123 L HN 0.338 nan 8.230 nan 0.000 0.431 124 N N 6.403 125.126 118.700 0.039 0.000 2.342 124 N HA 0.429 5.170 4.740 0.002 0.000 0.293 124 N C -0.914 174.645 175.510 0.080 0.000 1.026 124 N CA -0.477 52.607 53.050 0.055 0.000 0.857 124 N CB 2.472 40.986 38.487 0.045 0.000 1.256 124 N HN 0.425 nan 8.380 nan 0.000 0.484 125 I N 2.485 123.122 120.570 0.112 0.000 2.297 125 I HA 0.256 4.427 4.170 0.002 0.000 0.291 125 I C -0.084 176.129 176.117 0.161 0.000 1.033 125 I CA -0.518 60.864 61.300 0.135 0.000 1.253 125 I CB 0.660 38.753 38.000 0.156 0.000 1.396 125 I HN 0.036 nan 8.210 nan 0.000 0.476 126 V N 6.219 126.197 119.914 0.107 0.000 2.513 126 V HA 0.330 4.451 4.120 0.002 0.000 0.299 126 V C 0.202 176.272 176.094 -0.040 0.000 1.035 126 V CA -0.821 61.514 62.300 0.059 0.000 0.889 126 V CB 2.349 34.149 31.823 -0.039 0.000 0.988 126 V HN 0.684 nan 8.190 nan 0.000 0.440 127 E N 2.229 122.397 120.200 -0.053 0.000 2.174 127 E HA 0.363 4.714 4.350 0.002 0.000 0.282 127 E C -0.052 176.378 176.600 -0.283 0.000 0.992 127 E CA -0.457 55.726 56.400 -0.360 0.000 0.803 127 E CB 1.339 30.878 29.700 -0.269 0.000 1.090 127 E HN 0.835 nan 8.360 nan 0.000 0.396 128 T N 1.870 116.209 114.554 -0.358 0.000 3.379 128 T HA 0.175 4.526 4.350 0.002 0.000 0.274 128 T C 0.370 175.063 174.700 -0.012 0.000 1.555 128 T CA -0.846 61.089 62.100 -0.274 0.000 1.297 128 T CB -0.262 68.403 68.868 -0.338 0.000 1.132 128 T HN 0.318 nan 8.240 nan 0.000 0.722 129 N N 1.045 119.773 118.700 0.048 0.000 2.307 129 N HA 0.079 4.820 4.740 0.002 0.000 0.230 129 N C 1.359 176.950 175.510 0.134 0.000 1.297 129 N CA 0.435 53.534 53.050 0.081 0.000 0.884 129 N CB 0.758 39.309 38.487 0.107 0.000 1.115 129 N HN 0.564 nan 8.380 nan 0.000 0.436 130 A N 1.733 124.625 122.820 0.119 0.000 2.238 130 A HA -0.019 4.302 4.320 0.002 0.000 0.208 130 A C 1.237 178.916 177.584 0.157 0.000 1.177 130 A CA 0.393 52.498 52.037 0.114 0.000 0.804 130 A CB -0.373 18.679 19.000 0.087 0.000 0.823 130 A HN 0.703 nan 8.150 nan 0.000 0.482 131 F N -0.485 119.465 119.950 0.001 0.000 2.592 131 F HA 0.418 4.946 4.527 0.002 0.000 0.280 131 F C 0.289 176.066 175.800 -0.037 0.000 1.083 131 F CA 0.665 58.655 58.000 -0.017 0.000 1.365 131 F CB 0.619 39.614 39.000 -0.008 0.000 1.100 131 F HN 0.025 nan 8.300 nan 0.000 0.633 132 K N 0.552 120.854 120.400 -0.163 0.000 2.577 132 K HA 0.109 4.430 4.320 0.002 0.000 0.267 132 K C -1.737 174.864 176.600 0.002 0.000 0.979 132 K CA -0.589 55.538 56.287 -0.267 0.000 0.942 132 K CB 0.239 32.475 32.500 -0.439 0.000 1.343 132 K HN -0.060 nan 8.250 nan 0.000 0.436 133 H N 3.507 122.531 119.070 -0.077 0.000 2.928 133 H HA 0.172 4.730 4.556 0.002 0.000 0.338 133 H C -0.174 175.141 175.328 -0.021 0.000 1.047 133 H CA 0.281 56.306 56.048 -0.039 0.000 1.435 133 H CB 0.332 30.074 29.762 -0.033 0.000 1.428 133 H HN 0.339 nan 8.280 nan 0.000 0.590 134 L N 2.994 124.290 121.223 0.121 0.000 2.313 134 L HA 0.279 4.620 4.340 0.002 0.000 0.283 134 L C 0.347 177.286 176.870 0.115 0.000 1.013 134 L CA -0.682 54.203 54.840 0.075 0.000 0.816 134 L CB 1.520 43.601 42.059 0.038 0.000 1.236 134 L HN 0.478 nan 8.230 nan 0.000 0.419 135 T N 1.440 116.041 114.554 0.078 0.000 2.728 135 T HA 0.206 4.557 4.350 0.002 0.000 0.296 135 T C 1.028 175.791 174.700 0.106 0.000 0.940 135 T CA -0.281 61.887 62.100 0.113 0.000 1.013 135 T CB 0.453 69.361 68.868 0.068 0.000 0.912 135 T HN 0.480 nan 8.240 nan 0.000 0.484 136 H N 1.876 121.001 119.070 0.092 0.000 2.415 136 H HA 0.223 4.780 4.556 0.002 0.000 0.297 136 H C 0.152 175.533 175.328 0.088 0.000 1.048 136 H CA 0.488 56.601 56.048 0.110 0.000 1.365 136 H CB 0.461 30.323 29.762 0.166 0.000 1.421 136 H HN 0.205 nan 8.280 nan 0.000 0.533 137 L N -0.037 121.305 121.223 0.199 0.000 2.513 137 L HA 0.334 4.675 4.340 0.002 0.000 0.261 137 L C -1.197 175.711 176.870 0.064 0.000 0.945 137 L CA -0.448 54.461 54.840 0.115 0.000 0.848 137 L CB 2.485 44.612 42.059 0.114 0.000 1.334 137 L HN -0.157 nan 8.230 nan 0.000 0.407 138 S N 4.947 120.660 115.700 0.023 0.000 2.594 138 S HA 0.845 5.316 4.470 0.002 0.000 0.296 138 S C -1.449 173.139 174.600 -0.021 0.000 1.124 138 S CA -0.509 57.694 58.200 0.005 0.000 1.011 138 S CB 0.708 63.910 63.200 0.004 0.000 1.016 138 S HN 0.612 nan 8.310 nan 0.000 0.485 139 L N 4.157 125.365 121.223 -0.024 0.000 2.362 139 L HA 0.562 4.904 4.340 0.002 0.000 0.275 139 L C -0.137 176.727 176.870 -0.010 0.000 0.998 139 L CA -0.771 54.053 54.840 -0.025 0.000 0.820 139 L CB 2.043 44.077 42.059 -0.042 0.000 1.270 139 L HN 0.541 nan 8.230 nan 0.000 0.415 140 K N 3.266 123.662 120.400 -0.006 0.000 2.250 140 K HA 0.426 4.748 4.320 0.002 0.000 0.280 140 K C -1.024 175.590 176.600 0.023 0.000 1.098 140 K CA -0.631 55.657 56.287 0.001 0.000 0.916 140 K CB 0.493 32.991 32.500 -0.004 0.000 1.209 140 K HN 0.339 nan 8.250 nan 0.000 0.461 141 L N 4.757 126.001 121.223 0.035 0.000 2.357 141 L HA 0.386 4.727 4.340 0.002 0.000 0.273 141 L C -0.253 176.711 176.870 0.157 0.000 1.080 141 L CA -0.273 54.624 54.840 0.095 0.000 0.803 141 L CB 1.149 43.267 42.059 0.099 0.000 1.174 141 L HN 0.455 nan 8.230 nan 0.000 0.443 142 L N 4.811 126.100 121.223 0.111 0.000 2.295 142 L HA 0.488 4.830 4.340 0.002 0.000 0.285 142 L C -2.105 174.680 176.870 -0.141 0.000 1.035 142 L CA -1.921 52.922 54.840 0.004 0.000 0.806 142 L CB 1.456 43.494 42.059 -0.035 0.000 1.214 142 L HN 0.395 nan 8.230 nan 0.000 0.426 143 P HA 0.046 nan 4.420 nan 0.000 0.271 143 P C -0.065 176.953 177.300 -0.470 0.000 1.216 143 P CA -0.130 62.470 63.100 -0.834 0.000 0.771 143 P CB 0.816 31.973 31.700 -0.904 0.000 0.864 144 G N 2.489 111.059 108.800 -0.383 0.000 2.380 144 G HA2 0.333 4.294 3.960 0.002 0.000 0.262 144 G HA3 0.333 4.294 3.960 0.002 0.000 0.262 144 G C 0.398 175.321 174.900 0.039 0.000 1.243 144 G CA -0.239 44.775 45.100 -0.143 0.000 0.865 144 G HN 0.597 nan 8.290 nan 0.000 0.513 145 S N 1.721 117.471 115.700 0.084 0.000 2.624 145 S HA 0.126 4.597 4.470 0.002 0.000 0.263 145 S C 0.812 175.418 174.600 0.010 0.000 1.287 145 S CA -0.338 57.896 58.200 0.058 0.000 0.990 145 S CB 1.291 64.507 63.200 0.026 0.000 0.950 145 S HN 0.495 nan 8.310 nan 0.000 0.561 146 D N 1.176 121.567 120.400 -0.014 0.000 2.182 146 D HA -0.066 4.575 4.640 0.002 0.000 0.201 146 D C 1.879 178.181 176.300 0.002 0.000 0.986 146 D CA 1.642 55.645 54.000 0.004 0.000 0.847 146 D CB -0.816 39.988 40.800 0.006 0.000 0.942 146 D HN 0.690 nan 8.370 nan 0.000 0.467 147 T N 0.956 115.509 114.554 -0.002 0.000 2.777 147 T HA -0.112 4.239 4.350 0.002 0.000 0.266 147 T C 1.324 176.031 174.700 0.011 0.000 1.040 147 T CA 1.062 63.163 62.100 0.002 0.000 1.141 147 T CB -0.153 68.715 68.868 -0.002 0.000 0.868 147 T HN 0.092 nan 8.240 nan 0.000 0.444 148 D N 1.086 121.494 120.400 0.013 0.000 2.097 148 D HA -0.022 4.620 4.640 0.002 0.000 0.195 148 D C 2.097 178.426 176.300 0.049 0.000 0.989 148 D CA 0.863 54.875 54.000 0.021 0.000 0.827 148 D CB -0.311 40.490 40.800 0.002 0.000 0.966 148 D HN 0.367 nan 8.370 nan 0.000 0.456 149 I N 0.870 121.461 120.570 0.035 0.000 2.252 149 I HA -0.232 3.939 4.170 0.002 0.000 0.245 149 I C 2.300 178.458 176.117 0.069 0.000 1.102 149 I CA 1.038 62.375 61.300 0.062 0.000 1.385 149 I CB -0.142 37.861 38.000 0.004 0.000 1.064 149 I HN -0.061 nan 8.210 nan 0.000 0.414 150 K N 0.882 121.294 120.400 0.019 0.000 2.057 150 K HA -0.235 4.086 4.320 0.002 0.000 0.207 150 K C 2.160 178.765 176.600 0.008 0.000 1.049 150 K CA 1.376 57.661 56.287 -0.003 0.000 0.931 150 K CB -0.177 32.317 32.500 -0.010 0.000 0.714 150 K HN 0.197 nan 8.250 nan 0.000 0.440 151 K N 0.516 120.935 120.400 0.033 0.000 2.026 151 K HA -0.228 4.093 4.320 0.002 0.000 0.208 151 K C 2.231 178.872 176.600 0.068 0.000 1.048 151 K CA 1.388 57.698 56.287 0.039 0.000 0.929 151 K CB -0.281 32.243 32.500 0.040 0.000 0.713 151 K HN 0.106 nan 8.250 nan 0.000 0.439 152 Y N 1.361 121.657 120.300 -0.006 0.000 2.145 152 Y HA -0.160 4.391 4.550 0.001 0.000 0.286 152 Y C 1.561 177.461 175.900 0.001 0.000 1.145 152 Y CA 1.618 59.722 58.100 0.006 0.000 1.148 152 Y CB -0.270 38.193 38.460 0.005 0.000 0.981 152 Y HN 0.026 nan 8.280 nan 0.000 0.507 153 L N 0.044 121.123 121.223 -0.240 0.000 2.362 153 L HA -0.125 4.216 4.340 0.002 0.000 0.219 153 L C 2.627 179.360 176.870 -0.229 0.000 1.134 153 L CA 0.808 55.450 54.840 -0.330 0.000 0.807 153 L CB -0.835 41.136 42.059 -0.146 0.000 0.927 153 L HN 0.378 nan 8.230 nan 0.000 0.447 154 A N -0.058 122.677 122.820 -0.142 0.000 2.067 154 A HA -0.144 4.177 4.320 0.002 0.000 0.219 154 A C 2.389 179.912 177.584 -0.101 0.000 1.158 154 A CA 1.606 53.588 52.037 -0.091 0.000 0.661 154 A CB -0.345 18.629 19.000 -0.044 0.000 0.801 154 A HN 0.498 nan 8.150 nan 0.000 0.452 155 S N -2.213 113.397 115.700 -0.150 0.000 2.575 155 S HA 0.156 4.627 4.470 0.002 0.000 0.215 155 S C 0.671 175.168 174.600 -0.172 0.000 0.966 155 S CA 0.032 58.159 58.200 -0.122 0.000 0.911 155 S CB -0.879 62.281 63.200 -0.068 0.000 0.780 155 S HN 0.460 nan 8.310 nan 0.000 0.514 156 C N 0.000 119.148 119.300 -0.253 0.000 2.653 156 C HA 0.000 4.461 4.460 0.002 0.000 0.325 156 C CA 0.000 58.885 59.018 -0.222 0.000 1.963 156 C CB 0.000 27.543 27.740 -0.328 0.000 2.134 156 C HN 0.000 nan 8.230 nan 0.000 0.568